From c36714bb9f021d7d4c69224d2f7da3f04c2671d3 Mon Sep 17 00:00:00 2001 From: Huub Van Dam Date: Tue, 17 May 2011 06:20:18 +0000 Subject: [PATCH] HvD: Revisiting the noloc issue. It turns out that this problem ran a bit deeper than originally thought. Before revision 19970 there was only one localization scheme (Boys localization). This was controlled by the variable noloc. When localization is used it is a good idea to print the dipole moments to check that the localization has not messed up the electron distribution. With revision 19970 the Pipek-Mezey localization was added and the localization options were now controlled by nopmloc and noboysloc. However, the if-statement controlling the printing of the dipole moments was missed out, and now depended on an uninitialized noloc variable. This problem was not detected because of the implicit typing used in the hnd_propty subroutine. The initial fix of revision 20282 to initialize noloc to zero dealt with the initialization but was not the right fix overall (although it was consistent with the default initialization that many compilers use). The fixes now incorporated are: 1. Introduced "implicit none". 2. Adjusted the if-statement on the dipole moment printing to now use the nopmloc and noboysloc variables, rather than the obsolete noloc variable. 3. In reading the settings from the runtime database the Boys localization setting was incorrectly read into nobloc rather than noboysloc (again not detected originally because of the implicit typing). Now the data is read into noboysloc. The baselines that had acquired the dipole moment output because of revision 20282 had been checked in before this issue was properly understood. So now these changes are rolled back as well. Hopefully this is all that is needed on this issue, at least the test cases pass again. --- QA/tests/ch5n_nbo/ch5n_nbo.out | 134 +- QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out | 205 +- QA/tests/ethane_qmmm/ethane_qmmm.out | 2963 ++++++------- QA/tests/lys_qmmm/lys_qmmm.out | 4864 +++++++++++----------- QA/tests/prop_uhf_h2o/prop_uhf_h2o.out | 206 +- QA/tests/qmmm_opt0/qmmm_opt0.out | 4329 +++++++++---------- src/property/prp.F | 24 +- 7 files changed, 6107 insertions(+), 6618 deletions(-) diff --git a/QA/tests/ch5n_nbo/ch5n_nbo.out b/QA/tests/ch5n_nbo/ch5n_nbo.out index f805735c2f..2c3119faa8 100644 --- a/QA/tests/ch5n_nbo/ch5n_nbo.out +++ b/QA/tests/ch5n_nbo/ch5n_nbo.out @@ -35,11 +35,6 @@ end task scf property -# If NBO is installed -#nbo -#end -#task nbo - ================================================================================ @@ -81,15 +76,15 @@ task scf property --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../bin/LINUX64/nwchem - date = Sun May 15 00:27:58 2011 + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:27:13 2010 - compiled = Sun_May_15_00:19:36_2011 - source = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = ch5n_nbo.nw prefix = methylamine. - data base = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/methylamine.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.db status = startup nproc = 4 time left = -1s @@ -110,8 +105,8 @@ task scf property Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -123,7 +118,7 @@ task scf property Methylamine...rhf/3-21g//Pople-Gordon standard geometry ------------------------------------------------------- library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -324,7 +319,7 @@ task scf property charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/methylamine.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.movecs use symmetry = F symmetry adapt = F @@ -373,9 +368,9 @@ task scf property #quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/methylamine.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 9664 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 @@ -398,7 +393,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Two-electron energy = 73.987179567659 Nuclear repulsion energy = 42.050164036937 - Time for solution = 0.0s + Time for solution = 0.1s Final eigenvalues @@ -429,35 +424,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.118262D+01 - MO Center= 5.3D-02, 7.1D-01, -3.9D-17, r^2= 2.8D-02 + MO Center= 5.3D-02, 7.1D-01, -3.0D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.987262 1 C s Vector 3 Occ=2.000000D+00 E=-1.163995D+00 - MO Center= -9.1D-02, -4.6D-01, -6.9D-16, r^2= 9.2D-01 + MO Center= -9.1D-02, -4.6D-01, 2.0D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.597567 2 N s 6 0.208631 1 C s 10 -0.198832 2 N s 11 0.176693 2 N s Vector 4 Occ=2.000000D+00 E=-8.920205D-01 - MO Center= -6.2D-04, 4.5D-01, 2.6D-15, r^2= 1.7D+00 + MO Center= -6.2D-04, 4.5D-01, 2.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.573814 1 C s 15 -0.334534 2 N s 1 -0.180647 1 C s 2 0.174168 1 C s Vector 5 Occ=2.000000D+00 E=-6.589713D-01 - MO Center= -3.1D-02, -4.0D-01, -2.6D-15, r^2= 1.6D+00 + MO Center= -3.1D-02, -4.0D-01, -1.7D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.323151 2 N pz 18 0.278358 2 N pz - 5 0.203085 1 C pz 25 0.187028 6 H s - 27 -0.187028 7 H s 9 0.172893 1 C pz + 5 0.203085 1 C pz 27 -0.187028 7 H s + 25 0.187028 6 H s 9 0.172893 1 C pz Vector 6 Occ=2.000000D+00 E=-5.928089D-01 - MO Center= -2.0D-01, 4.5D-01, -2.3D-15, r^2= 1.5D+00 + MO Center= -2.0D-01, 4.5D-01, 1.7D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.312415 1 C px 7 0.242701 1 C px @@ -465,7 +460,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 12 0.192309 2 N px 16 0.189106 2 N px Vector 7 Occ=2.000000D+00 E=-5.492397D-01 - MO Center= 9.9D-02, 7.8D-02, 2.7D-15, r^2= 1.7D+00 + MO Center= 9.9D-02, 7.8D-02, 1.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.318200 2 N py 13 0.316324 2 N py @@ -473,16 +468,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.165730 1 C px 7 -0.155348 1 C px Vector 8 Occ=2.000000D+00 E=-5.170761D-01 - MO Center= 1.7D-01, 3.8D-01, -1.1D-14, r^2= 2.0D+00 + MO Center= 1.7D-01, 3.8D-01, -1.6D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.325108 1 C pz 9 0.275670 1 C pz 14 -0.205748 2 N pz 18 -0.205258 2 N pz - 21 0.201916 4 H s 23 -0.201916 5 H s + 23 -0.201916 5 H s 21 0.201916 4 H s 24 -0.194878 5 H s 22 0.194878 4 H s Vector 9 Occ=2.000000D+00 E=-3.687332D-01 - MO Center= 1.1D-01, -5.2D-01, -3.4D-15, r^2= 1.4D+00 + MO Center= 1.1D-01, -5.2D-01, -2.2D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543111 2 N px 12 0.412271 2 N px @@ -490,7 +485,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.204476 2 N py Vector 10 Occ=0.000000D+00 E= 2.663259D-01 - MO Center= -3.6D-01, -2.3D-01, 9.0D-14, r^2= 3.7D+00 + MO Center= -3.6D-01, -2.3D-01, 5.8D-14, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.178751 2 N s 6 1.174257 1 C s @@ -500,35 +495,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.324419 2 N px Vector 11 Occ=0.000000D+00 E= 3.293294D-01 - MO Center= 5.1D-02, 4.3D-01, 5.9D-13, r^2= 4.3D+00 + MO Center= 5.1D-02, 4.3D-01, 3.0D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.025202 1 C s 22 -1.042909 4 H s - 24 -1.042909 5 H s 15 -1.039043 2 N s - 20 -0.708399 3 H s 28 0.607271 7 H s - 26 0.607271 6 H s 16 0.233517 2 N px + 6 2.025202 1 C s 24 -1.042909 5 H s + 22 -1.042909 4 H s 15 -1.039043 2 N s + 20 -0.708399 3 H s 26 0.607271 6 H s + 28 0.607271 7 H s 16 0.233517 2 N px 8 0.198996 1 C py 7 0.174492 1 C px Vector 12 Occ=0.000000D+00 E= 3.359293D-01 - MO Center= 2.6D-01, 3.7D-01, -3.7D-13, r^2= 3.9D+00 + MO Center= 2.6D-01, 3.7D-01, -2.7D-14, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.231542 5 H s 22 -1.231542 4 H s - 9 1.165735 1 C pz 26 -0.711953 6 H s - 28 0.711953 7 H s 18 0.408873 2 N pz - 5 0.253926 1 C pz + 22 1.231542 4 H s 24 -1.231542 5 H s + 9 -1.165735 1 C pz 28 -0.711953 7 H s + 26 0.711953 6 H s 18 -0.408873 2 N pz + 5 -0.253926 1 C pz Vector 13 Occ=0.000000D+00 E= 3.570776D-01 - MO Center= -5.2D-01, 1.0D+00, -9.3D-14, r^2= 2.6D+00 + MO Center= -5.2D-01, 1.0D+00, 3.9D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.779083 3 H s 7 1.442406 1 C px - 24 -0.775480 5 H s 22 -0.775480 4 H s + 22 -0.775480 4 H s 24 -0.775480 5 H s 3 0.308293 1 C px 16 -0.279779 2 N px 6 -0.266421 1 C s 15 0.245126 2 N s Vector 14 Occ=0.000000D+00 E= 3.821130D-01 - MO Center= -2.1D-01, -4.3D-01, -1.8D-13, r^2= 3.7D+00 + MO Center= -2.1D-01, -4.3D-01, -1.1D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.058717 7 H s 26 -1.058717 6 H s @@ -537,35 +532,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.261729 2 N pz Vector 15 Occ=0.000000D+00 E= 4.500272D-01 - MO Center= 2.0D-02, 2.6D-01, -1.2D-15, r^2= 2.5D+00 + MO Center= 2.0D-02, 2.6D-01, 1.7D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.467766 1 C py 17 1.185692 2 N py 6 -0.952929 1 C s 15 0.655986 2 N s - 28 0.513205 7 H s 26 0.513205 6 H s + 26 0.513205 6 H s 28 0.513205 7 H s 13 0.304274 2 N py 16 0.263857 2 N px 4 0.207184 1 C py 20 -0.196480 3 H s Vector 16 Occ=0.000000D+00 E= 9.475520D-01 - MO Center= -4.5D-02, 4.9D-01, -2.5D-15, r^2= 2.1D+00 + MO Center= -4.5D-02, 4.9D-01, 3.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.191358 1 C pz 5 -0.669222 1 C pz 21 -0.530543 4 H s 23 0.530543 5 H s - 25 -0.316789 6 H s 27 0.316789 7 H s + 27 0.316789 7 H s 25 -0.316789 6 H s Vector 17 Occ=0.000000D+00 E= 9.778717D-01 - MO Center= 1.4D-01, 6.4D-01, 2.4D-15, r^2= 1.9D+00 + MO Center= 1.4D-01, 6.4D-01, 1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.205749 1 C px 19 0.645240 3 H s 3 -0.616987 1 C px 8 -0.602107 1 C py 4 0.482270 1 C py 15 -0.290392 2 N s - 23 -0.182480 5 H s 21 -0.182480 4 H s + 21 -0.182480 4 H s 23 -0.182480 5 H s 25 0.174582 6 H s 27 0.174582 7 H s Vector 18 Occ=0.000000D+00 E= 9.873206D-01 - MO Center= 7.5D-02, 7.9D-01, 7.8D-16, r^2= 1.5D+00 + MO Center= 7.5D-02, 7.9D-01, 3.6D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.113164 1 C py 4 -0.924767 1 C py @@ -574,7 +569,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.309582 4 H s Vector 19 Occ=0.000000D+00 E= 1.259216D+00 - MO Center= 4.8D-02, 3.0D-02, 2.1D-13, r^2= 2.7D+00 + MO Center= 4.8D-02, 3.0D-02, 3.4D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.512396 1 C pz 24 0.945070 5 H s @@ -629,7 +624,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Parallel integral file used 4 records with 0 large values - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.1s wall: 0.2s NWChem Input Module @@ -657,8 +652,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/methylamine.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/methylamine.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.movecs use symmetry = F symmetry adapt = F @@ -678,30 +673,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Total SCF energy = -94.679444926652 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0000000 - - Dipole moment 0.6818260640 A.U. - DMX -0.6392144971 DMXEFC 0.0000000000 - DMY 0.2372585263 DMYEFC 0.0000000000 - DMZ 0.0000000000 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6818260640 A.U. - - Dipole moment 1.7330420893 Debye(s) - DMX -1.6247334708 DMXEFC 0.0000000000 - DMY 0.6030555795 DMYEFC 0.0000000000 - DMZ 0.0000000000 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7330420893 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - - Input for gennbo program written to file /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/methylamine.gen. + Input for gennbo program written to file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.gen. Task times cpu: 0.0s wall: 0.0s Summary of allocated global arrays @@ -714,10 +686,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 207 207 1497 662 1037 2 0 74 -number of processes/call 1.30e+00 1.25e+00 1.12e+00 2.00e+00 0.00e+00 -bytes total: 1.42e+06 8.05e+05 2.43e+05 4.48e+02 0.00e+00 5.92e+02 -bytes remote: 2.48e+05 9.03e+04 9.97e+04 2.24e+02 0.00e+00 0.00e+00 +calls: 204 204 1310 572 1024 2 0 70 +number of processes/call 1.23e+00 1.24e+00 1.10e+00 2.00e+00 0.00e+00 +bytes total: 1.35e+06 4.37e+05 1.61e+05 4.48e+02 0.00e+00 5.60e+02 +bytes remote: 2.06e+05 8.66e+04 6.82e+04 2.24e+02 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 52712 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks diff --git a/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out b/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out index 250fe7d8a4..a134bf2126 100644 --- a/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out +++ b/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out @@ -81,15 +81,15 @@ task dft property --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../bin/LINUX64/nwchem - date = Sun May 15 00:28:04 2011 + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Wed Oct 27 17:38:17 2010 - compiled = Sun_May_15_00:19:36_2011 - source = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13 + compiled = Wed_Oct_27_14:31:53_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = cosmo_h2o_dft.nw prefix = cosmo_h2o_dft. - data base = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo_h2o_dft.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo_h2o_dft.db status = startup nproc = 4 time left = -1s @@ -110,8 +110,8 @@ task dft property Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -189,7 +189,7 @@ task dft property library name resolved from: .nwchemrc - library file name is: + library file name is: xc_inp: hfexch multiplicative factor not found. NWChem Property Module @@ -329,7 +329,7 @@ task dft property d= 0,ls=0.0,diis 5 -75.9849470684 -5.04D-06 6.65D-05 4.82D-07 0.1 d= 0,ls=0.0,diis 6 -75.9849472001 -1.32D-07 6.19D-06 4.10D-09 0.1 d= 0,ls=0.0,diis 7 -75.9849472013 -1.20D-09 2.02D-06 1.87D-10 0.1 - printing cosmo charges for bq module/home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo.xyz + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz Memory utilization after 1st SCF pass: Heap Space remaining (MW): 16.38 16382829 @@ -338,36 +338,38 @@ task dft property convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -75.9996034636 -1.47D-02 5.82D-03 4.18D-03 0.2 - printing cosmo charges for bq module/home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo.xyz - d= 0,ls=0.0,diis 2 -76.0007159754 -1.11D-03 2.38D-03 8.53D-04 0.2 - printing cosmo charges for bq module/home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo.xyz - d= 0,ls=0.0,diis 3 -76.0008903798 -1.74D-04 1.12D-03 1.49D-04 0.3 - printing cosmo charges for bq module/home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo.xyz - d= 0,ls=0.0,diis 4 -76.0009236542 -3.33D-05 2.80D-04 4.60D-06 0.3 - printing cosmo charges for bq module/home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo.xyz - d= 0,ls=0.0,diis 5 -76.0009250833 -1.43D-06 3.56D-05 1.05D-07 0.4 - printing cosmo charges for bq module/home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/cosmo.xyz - d= 0,ls=0.0,diis 6 -76.0009251457 -6.23D-08 5.73D-06 2.84D-09 0.5 + d= 0,ls=0.0,diis 1 -75.9996035190 -1.47D-02 5.82D-03 4.18D-03 0.2 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + d= 0,ls=0.0,diis 2 -76.0007158761 -1.11D-03 2.38D-03 8.53D-04 0.2 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + d= 0,ls=0.0,diis 3 -76.0008903215 -1.74D-04 1.12D-03 1.49D-04 0.3 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + d= 0,ls=0.0,diis 4 -76.0009236389 -3.33D-05 2.80D-04 4.60D-06 0.3 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + d= 0,ls=0.0,diis 5 -76.0009250243 -1.39D-06 3.55D-05 1.05D-07 0.4 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + d= 0,ls=0.0,diis 6 -76.0009251865 -1.62D-07 5.77D-06 2.84D-09 0.5 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + d= 0,ls=0.0,diis 7 -76.0009252304 -4.39D-08 6.25D-07 5.52D-11 0.5 - Total DFT energy = -76.000925145685 - One electron energy = -123.138916846039 - Coulomb energy = 46.860473592411 - Exchange-Corr. energy = -8.958817633403 + Total DFT energy = -76.000925230401 + One electron energy = -123.138964286811 + Coulomb energy = 46.860524567466 + Exchange-Corr. energy = -8.958823518883 Nuclear repulsion energy = 9.162801653904 Numeric. integr. density = 0.000000000000 - Total iterative time = 0.4s + Total iterative time = 0.5s COSMO solvation results ----------------------- gas phase energy = -75.9849472013 - sol phase energy = -76.0009251457 - (electrostatic) solvation energy = 0.0159779444 ( 10.03 kcal/mol) + sol phase energy = -76.0009252304 + (electrostatic) solvation energy = 0.0159780291 ( 10.03 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ @@ -376,81 +378,81 @@ task dft property MO Center= -5.3D-01, -1.6D+00, 2.6D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.995763 2 O s + 3 0.995763 2 O s - Vector 2 Occ=2.000000D+00 E=-1.342225D+00 + Vector 2 Occ=2.000000D+00 E=-1.342223D+00 MO Center= -4.3D-01, -1.5D+00, 2.6D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.493177 2 O s 4 0.471249 2 O s - 3 -0.214706 2 O s + 8 -0.493178 2 O s 4 -0.471248 2 O s + 3 0.214706 2 O s - Vector 3 Occ=2.000000D+00 E=-7.215319D-01 + Vector 3 Occ=2.000000D+00 E=-7.215301D-01 MO Center= -4.2D-01, -1.5D+00, 2.6D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.361286 2 O pz 5 -0.324378 2 O px - 1 -0.255738 1 H s 12 0.254000 3 H s - 11 0.202668 2 O pz 9 -0.181726 2 O px - 6 0.151937 2 O py + 7 -0.361285 2 O pz 5 0.324377 2 O px + 1 0.255738 1 H s 12 -0.254001 3 H s + 11 -0.202668 2 O pz 9 0.181726 2 O px + 6 -0.151937 2 O py - Vector 4 Occ=2.000000D+00 E=-5.515981D-01 + Vector 4 Occ=2.000000D+00 E=-5.515979D-01 MO Center= -5.9D-01, -1.7D+00, 2.6D+00, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.444081 2 O py 10 -0.344212 2 O py - 5 -0.333786 2 O px 9 -0.258395 2 O px - 8 0.254879 2 O s + 6 0.444081 2 O py 10 0.344212 2 O py + 5 0.333786 2 O px 9 0.258396 2 O px + 8 -0.254878 2 O s - Vector 5 Occ=2.000000D+00 E=-5.006953D-01 + Vector 5 Occ=2.000000D+00 E=-5.006947D-01 MO Center= -5.3D-01, -1.6D+00, 2.6D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.428490 2 O pz 11 -0.349712 2 O pz - 6 0.344945 2 O py 5 -0.315648 2 O px - 10 0.281853 2 O py 9 -0.257958 2 O px + 7 0.428490 2 O pz 11 0.349711 2 O pz + 6 -0.344946 2 O py 5 0.315648 2 O px + 10 -0.281852 2 O py 9 0.257957 2 O px - Vector 6 Occ=0.000000D+00 E= 2.275581D-01 + Vector 6 Occ=0.000000D+00 E= 2.275588D-01 MO Center= -1.5D-01, -1.1D+00, 2.7D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.189065 2 O s 13 -1.002014 3 H s - 2 -0.989841 1 H s 10 0.341231 2 O py - 9 0.253034 2 O px 6 0.152562 2 O py + 8 1.189066 2 O s 13 -1.002016 3 H s + 2 -0.989840 1 H s 10 0.341230 2 O py + 9 0.253033 2 O px 6 0.152561 2 O py - Vector 7 Occ=0.000000D+00 E= 3.266697D-01 + Vector 7 Occ=0.000000D+00 E= 3.266710D-01 MO Center= -1.2D-01, -1.1D+00, 2.7D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -1.373193 1 H s 13 1.350744 3 H s - 11 -0.594149 2 O pz 9 0.532368 2 O px - 10 -0.250448 2 O py 7 -0.235475 2 O pz - 5 0.210491 2 O px + 2 1.373195 1 H s 13 -1.350744 3 H s + 11 0.594150 2 O pz 9 -0.532369 2 O px + 10 0.250448 2 O py 7 0.235474 2 O pz + 5 -0.210491 2 O px - Vector 8 Occ=0.000000D+00 E= 1.121704D+00 + Vector 8 Occ=0.000000D+00 E= 1.121705D+00 MO Center= -5.1D-01, -1.5D+00, 2.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.093192 3 H s 1 -0.913557 1 H s - 11 -0.604861 2 O pz 9 0.540133 2 O px - 13 -0.460684 3 H s 2 0.349531 1 H s - 10 -0.264266 2 O py + 12 1.093192 3 H s 1 -0.913556 1 H s + 11 -0.604863 2 O pz 9 0.540135 2 O px + 13 -0.460682 3 H s 2 0.349528 1 H s + 10 -0.264267 2 O py - Vector 9 Occ=0.000000D+00 E= 1.149907D+00 + Vector 9 Occ=0.000000D+00 E= 1.149908D+00 MO Center= -1.2D-01, -1.2D+00, 2.6D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -1.089723 1 H s 12 -0.899322 3 H s + 1 -1.089724 1 H s 12 -0.899322 3 H s 2 0.526622 1 H s 13 0.480270 3 H s - 4 0.278284 2 O s 9 0.248557 2 O px - 10 0.207399 2 O py 6 0.195330 2 O py + 4 0.278284 2 O s 9 0.248559 2 O px + 10 0.207399 2 O py 6 0.195329 2 O py Vector 10 Occ=0.000000D+00 E= 1.160500D+00 MO Center= -5.3D-01, -1.6D+00, 2.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.699072 2 O pz 7 -0.651438 2 O pz - 10 -0.564116 2 O py 6 0.527486 2 O py + 10 -0.564116 2 O py 6 0.527485 2 O py 9 0.510707 2 O px 5 -0.480817 2 O px Vector 11 Occ=0.000000D+00 E= 1.187773D+00 @@ -462,24 +464,24 @@ task dft property 4 0.263033 2 O s 11 0.228427 2 O pz 7 -0.183549 2 O pz 2 -0.150032 1 H s - Vector 12 Occ=0.000000D+00 E= 1.387428D+00 + Vector 12 Occ=0.000000D+00 E= 1.387430D+00 MO Center= -5.0D-01, -1.6D+00, 2.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.140529 2 O pz 9 1.012841 2 O px - 2 -0.927590 1 H s 13 0.913452 3 H s - 7 0.739473 2 O pz 5 -0.659680 2 O px - 10 -0.487624 2 O py 6 0.313144 2 O py + 11 1.140527 2 O pz 9 -1.012839 2 O px + 2 0.927590 1 H s 13 -0.913452 3 H s + 7 -0.739474 2 O pz 5 0.659681 2 O px + 10 0.487624 2 O py 6 -0.313144 2 O py - Vector 13 Occ=0.000000D+00 E= 1.674097D+00 + Vector 13 Occ=0.000000D+00 E= 1.674098D+00 MO Center= -3.5D-01, -1.4D+00, 2.7D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -2.719811 2 O s 4 1.701293 2 O s - 2 0.663627 1 H s 13 0.648362 3 H s - 10 -0.559330 2 O py 9 -0.425493 2 O px - 12 0.331596 3 H s 1 0.327399 1 H s - 6 0.157165 2 O py + 8 2.719810 2 O s 4 -1.701293 2 O s + 2 -0.663627 1 H s 13 -0.648362 3 H s + 10 0.559330 2 O py 9 0.425494 2 O px + 12 -0.331596 3 H s 1 -0.327399 1 H s + 6 -0.157165 2 O py center of mass @@ -499,41 +501,18 @@ task dft property - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - 1 1 0 0 0.627548 4.704552 4.704552 -8.781557 - 1 0 1 0 0.834528 15.159961 15.159961 -29.485395 + 1 1 0 0 0.627549 4.704553 4.704553 -8.781557 + 1 0 1 0 0.834529 15.159962 15.159962 -29.485395 1 0 0 1 0.210306 -24.675769 -24.675769 49.561844 - 2 2 0 0 -5.147429 -7.624894 -7.624894 10.102359 - 2 1 1 0 -2.798451 -14.258444 -14.258444 25.718437 - 2 1 0 1 1.766579 23.595809 23.595809 -45.425038 - 2 0 2 0 -9.633861 -48.976564 -48.976564 88.319266 - 2 0 1 1 4.214865 74.554307 74.554307 -144.893749 + 2 2 0 0 -5.147432 -7.624895 -7.624895 10.102359 + 2 1 1 0 -2.798455 -14.258446 -14.258446 25.718437 + 2 1 0 1 1.766586 23.595812 23.595812 -45.425038 + 2 0 2 0 -9.633867 -48.976567 -48.976567 88.319266 + 2 0 1 1 4.214868 74.554308 74.554308 -144.893749 2 0 0 2 -1.880236 -124.959977 -124.959977 248.039717 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = -0.8781557 Y = -2.9485395 Z = 4.9561844 - - Dipole moment 1.0651206163 A.U. - DMX 0.6275481838 DMXEFC 0.0000000000 - DMY 0.8345277509 DMYEFC 0.0000000000 - DMZ 0.2103060562 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0651206163 A.U. - - Dipole moment 2.7072870277 Debye(s) - DMX 1.5950804361 DMXEFC 0.0000000000 - DMY 2.1211739963 DMYEFC 0.0000000000 - DMZ 0.5345487161 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7072870277 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -543,11 +522,11 @@ task dft property Atom X Y Z Electric field (a.u.) X Y Z Field ------------------------------------------------------------------------------------------------ - 1 H 0.54802 -2.79302 4.03079 0.086277 0.012081 -0.053747 0.102364 - 2 O -0.99400 -3.10293 4.91707 -0.131653 -0.172522 -0.042182 0.221078 - 3 H -1.37761 -1.86894 6.19452 -0.024970 0.061360 0.068126 0.095024 + 1 H 0.54802 -2.79302 4.03079 0.086278 0.012081 -0.053747 0.102365 + 2 O -0.99400 -3.10293 4.91707 -0.131653 -0.172521 -0.042182 0.221077 + 3 H -1.37761 -1.86894 6.19452 -0.024970 0.061360 0.068126 0.095025 - Task times cpu: 0.4s wall: 0.5s + Task times cpu: 0.5s wall: 0.6s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -558,10 +537,10 @@ task dft property ------------------------------ create destroy get put acc scatter gather read&inc -calls: 215 215 1139 299 682 0 0 122 -number of processes/call 1.86e+00 1.30e+00 1.56e+00 0.00e+00 0.00e+00 -bytes total: 5.32e+05 1.65e+05 2.78e+05 0.00e+00 0.00e+00 9.76e+02 -bytes remote: 1.31e+05 1.65e+04 8.48e+04 0.00e+00 0.00e+00 0.00e+00 +calls: 224 224 1373 297 584 0 0 126 +number of processes/call 1.32e+00 1.27e+00 1.04e+00 0.00e+00 0.00e+00 +bytes total: 5.07e+05 1.74e+05 1.09e+05 0.00e+00 0.00e+00 1.01e+03 +bytes remote: 8.70e+04 1.71e+04 2.89e+04 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 39368 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -614,4 +593,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 0.5s wall: 0.5s + Total times cpu: 0.5s wall: 0.6s diff --git a/QA/tests/ethane_qmmm/ethane_qmmm.out b/QA/tests/ethane_qmmm/ethane_qmmm.out index 5b95d42e5e..a1b6bff7da 100644 --- a/QA/tests/ethane_qmmm/ethane_qmmm.out +++ b/QA/tests/ethane_qmmm/ethane_qmmm.out @@ -110,15 +110,15 @@ task qmmm dft optimize --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../bin/LINUX64/nwchem - date = Sun May 15 01:42:08 2011 + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Tue Oct 26 19:58:59 2010 - compiled = Sun_May_15_00:19:36_2011 - source = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13 + compiled = Tue_Oct_26_14:47:56_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = ethane_qmmm.nw prefix = eth. - data base = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.db status = startup nproc = 4 time left = -1s @@ -139,8 +139,8 @@ task qmmm dft optimize Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -159,14 +159,14 @@ task qmmm dft optimize Directories used for fragment and segment files - /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/data/amber_s/ - /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/data/amber_x/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/ ./ Parameter files used to resolve force field parameters - /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/data/amber_s/amber.par - /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/data/amber_x/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par ./amber.par Using existing topology eth.top Topology eth.top @@ -187,7 +187,7 @@ task qmmm dft optimize library name resolved from: .nwchemrc - library file name is: + library file name is: @@ -213,7 +213,7 @@ task qmmm dft optimize excluded bq's qmmm:bq_exclude none link atom type qmmm:linkatm halogens optimization method qmmm:optimization bfgs - qmmm:region 1 all + qmmm:region * all ecp on link atoms qmmm:link_ecp auto interface api qmmm:interface qm ------------------------------------------------------ @@ -229,7 +229,7 @@ task qmmm dft optimize library name resolved from: .nwchemrc - library file name is: + library file name is: ECP "ecp basis" -> "" (cartesian) ----- @@ -424,30 +424,30 @@ At X0 0 variables are exactly at the bounds Superposition of Atomic Density Guess ------------------------------------- - Sum of atomic energies: -76.75442807 + Sum of atomic energies: -53.18046206 Nuclear repulsion energy = 28.5227754078142 Bq nuclear interaction energy = 0.00000000000000 Non-variational initial energy ------------------------------ - Total energy = -67.636022 - 1-e energy = -152.747925 - 2-e energy = 56.589128 - HOMO = -0.312238 - LUMO = -0.007132 + Total energy = -33.016744 + 1-e energy = -127.154847 + 2-e energy = 65.615328 + HOMO = 0.236916 + LUMO = 0.266448 Nuclear repulsion energy = 28.5227754078142 Bq nuclear interaction energy = 0.00000000000000 - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 - #quartets = 1.452D+04 #integrals = 1.320D+05 #direct = 0.0% #cached =100.0% + #quartets = 1.453D+04 #integrals = 1.321D+05 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 9645 + Max. records in memory = 3 Max. records in file = 20842 No. of bits per label = 8 No. of bits per value = 64 @@ -456,9 +456,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Nuclear repulsion energy = 28.5227754078142 Bq nuclear interaction energy = 0.00000000000000 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 51443 + Max. records in memory = 11 Max. recs in file = 111154 Memory utilization after 1st SCF pass: @@ -467,197 +467,401 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -68.4569959235 -9.70D+01 9.84D-03 3.23D-01 0.4 + d= 0,ls=0.0,diis 1 -60.6917748597 -8.92D+01 6.81D-01 4.85D+01 0.4 Nuclear repulsion energy = 28.5227754078142 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 2 -68.4720476535 -1.51D-02 6.22D-03 3.47D-02 0.6 + d= 0,ls=0.5,diis 2 -47.6043621800 1.31D+01 1.67D-01 1.19D+02 0.5 Nuclear repulsion energy = 28.5227754078142 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 3 -68.4704183710 1.63D-03 3.43D-03 5.29D-02 0.8 + d= 0,ls=0.5,diis 3 -65.6678712667 -1.81D+01 5.57D-02 1.90D+01 0.7 Nuclear repulsion energy = 28.5227754078142 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 4 -68.4764968875 -6.08D-03 5.01D-04 5.91D-04 0.9 + d= 0,ls=0.5,diis 4 -67.1875956823 -1.52D+00 4.72D-02 4.45D+00 0.8 Nuclear repulsion energy = 28.5227754078142 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 5 -68.4765424090 -4.55D-05 1.21D-04 3.45D-05 1.1 + d= 0,ls=0.5,diis 5 -68.0512711153 -8.64D-01 1.36D-02 2.30D-01 1.0 Nuclear repulsion energy = 28.5227754078142 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 6 -68.4765459599 -3.55D-06 1.27D-05 5.91D-07 1.2 + d= 0,ls=0.5,diis 6 -68.1104634839 -5.92D-02 7.18D-03 1.48D-01 1.1 Nuclear repulsion energy = 28.5227754078142 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 7 -68.4765460181 -5.81D-08 3.04D-06 1.67D-08 1.4 + d= 0,ls=0.5,diis 7 -68.1256337847 -1.52D-02 7.03D-03 7.07D-02 1.3 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 8 -68.1347623420 -9.13D-03 4.67D-03 1.25D-02 1.4 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 9 -68.1369211207 -2.16D-03 2.91D-03 1.85D-03 1.6 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 10 -68.1374288632 -5.08D-04 1.99D-03 3.61D-04 1.7 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 11 -68.1375838482 -1.55D-04 1.29D-03 1.61D-04 1.9 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 12 -68.1376421700 -5.83D-05 9.20D-04 1.37D-04 2.0 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 13 -68.1376746197 -3.24D-05 6.03D-04 9.50D-05 2.2 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 14 -68.1376934075 -1.88D-05 4.03D-04 5.54D-05 2.3 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 15 -68.1377033239 -9.92D-06 2.73D-04 3.13D-05 2.5 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 16 -68.1377087361 -5.41D-06 1.80D-04 1.60D-05 2.6 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 17 -68.1377113718 -2.64D-06 1.22D-04 8.93D-06 2.8 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 18 -68.1377127770 -1.41D-06 8.15D-05 4.77D-06 2.9 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 19 -68.1377134997 -7.23D-07 5.54D-05 2.60D-06 3.1 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 20 -68.1377138951 -3.95D-07 3.81D-05 1.37D-06 3.2 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 21 -68.1377141207 -2.26D-07 2.79D-05 7.21D-07 3.4 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 22 -68.1377142703 -1.50D-07 2.17D-05 4.21D-07 3.5 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 23 -68.1377143951 -1.25D-07 2.25D-05 3.82D-07 3.7 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 24 -68.1377145589 -1.64D-07 2.71D-05 4.86D-07 3.8 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 25 -68.1377148158 -2.57D-07 3.53D-05 7.93D-07 4.0 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 26 -68.1377152636 -4.48D-07 4.69D-05 1.38D-06 4.1 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 27 -68.1377160578 -7.94D-07 6.26D-05 2.47D-06 4.3 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 28 -68.1377174780 -1.42D-06 8.39D-05 4.42D-06 4.4 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 29 -68.1377200281 -2.55D-06 1.12D-04 7.94D-06 4.6 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 30 -68.1377246068 -4.58D-06 1.51D-04 1.43D-05 4.7 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 31 -68.1377328359 -8.23D-06 2.02D-04 2.56D-05 4.9 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 32 -68.1377476203 -1.48D-05 2.71D-04 4.60D-05 5.0 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 33 -68.1377741595 -2.65D-05 3.63D-04 8.26D-05 5.2 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 34 -68.1378218205 -4.77D-05 4.86D-04 1.48D-04 5.3 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 35 -68.1379074585 -8.56D-05 6.51D-04 2.66D-04 5.5 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 36 -68.1380611727 -1.54D-04 8.72D-04 4.78D-04 5.6 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 37 -68.1383368526 -2.76D-04 1.17D-03 8.58D-04 5.8 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 38 -68.1388305560 -4.94D-04 1.56D-03 1.54D-03 5.9 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 39 -68.1397124499 -8.82D-04 2.08D-03 2.75D-03 6.1 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 40 -68.1412805927 -1.57D-03 2.77D-03 4.91D-03 6.2 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 41 -68.1440462533 -2.77D-03 3.66D-03 8.71D-03 6.4 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 42 -68.1488549784 -4.81D-03 4.79D-03 1.53D-02 6.5 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 43 -68.1570148661 -8.16D-03 6.15D-03 2.64D-02 6.7 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 44 -68.1703153496 -1.33D-02 7.67D-03 4.44D-02 6.8 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 45 -68.1906745152 -2.04D-02 9.14D-03 7.17D-02 7.0 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 46 -68.2191440498 -2.85D-02 1.02D-02 1.09D-01 7.1 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 47 -68.2545729113 -3.54D-02 1.07D-02 1.55D-01 7.3 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 48 -68.2932067419 -3.86D-02 1.03D-02 2.04D-01 7.4 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 49 -68.3301718236 -3.70D-02 9.36D-03 2.51D-01 7.6 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 50 -68.3617185636 -3.15D-02 8.10D-03 2.89D-01 7.7 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 51 -68.3863077187 -2.46D-02 6.79D-03 3.19D-01 7.9 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 52 -68.4042420648 -1.79D-02 5.58D-03 3.41D-01 8.0 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 53 -68.4167482639 -1.25D-02 4.53D-03 3.55D-01 8.2 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 54 -68.4251903009 -8.44D-03 3.66D-03 3.65D-01 8.3 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 55 -68.4308255242 -5.64D-03 2.92D-03 3.71D-01 8.5 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 56 -68.4345993125 -3.77D-03 2.33D-03 3.73D-01 8.6 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 57 -68.4360362674 -1.44D-03 1.90D-03 3.86D-01 8.8 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 58 -68.4384580009 -2.42D-03 1.43D-03 3.76D-01 8.9 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 59 -68.4400058735 -1.55D-03 5.02D-03 3.72D-01 9.1 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 60 -68.4704849603 -3.05D-02 2.59D-03 3.99D-02 9.2 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 61 -68.4751796977 -4.69D-03 1.36D-03 3.80D-03 9.4 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 62 -68.4760198864 -8.40D-04 8.67D-04 7.98D-04 9.5 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 63 -68.4763084900 -2.89D-04 5.87D-04 2.92D-04 9.7 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 64 -68.4764294156 -1.21D-04 4.04D-04 1.48D-04 9.8 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 65 -68.4764868967 -5.75D-05 2.89D-04 7.88D-05 10.0 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 66 -68.4765161700 -2.93D-05 2.11D-04 4.09D-05 10.1 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 67 -68.4765311740 -1.50D-05 1.50D-04 2.15D-05 10.3 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 68 -68.4765387224 -7.55D-06 1.04D-04 1.09D-05 10.4 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 69 -68.4765423891 -3.67D-06 7.31D-05 5.46D-06 10.6 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 70 -68.4765442144 -1.83D-06 5.14D-05 2.70D-06 10.7 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 71 -68.4765451193 -9.05D-07 3.64D-05 1.33D-06 10.9 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 72 -68.4765455693 -4.50D-07 2.57D-05 6.67D-07 11.0 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 73 -68.4765457938 -2.24D-07 1.83D-05 3.36D-07 11.2 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 74 -68.4765459068 -1.13D-07 1.29D-05 1.69D-07 11.3 + Nuclear repulsion energy = 28.5227754078142 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.5,diis 75 -68.4765459634 -5.67D-08 9.15D-06 8.46D-08 11.5 Nuclear repulsion energy = 28.5227754078142 Bq nuclear interaction energy = 0.00000000000000 - Total DFT energy = -68.476546018062 - One electron energy = -154.121247237503 - Coulomb energy = 68.268175180916 - Exchange-Corr. energy = -11.146249369290 + Total DFT energy = -68.476545991743 + One electron energy = -154.121292666515 + Coulomb energy = 68.268237162646 + Exchange-Corr. energy = -11.146265895688 Nuclear repulsion energy = 28.522775407814 - Numeric. integr. density = 16.000002462736 + Numeric. integr. density = 16.000002462726 - Total iterative time = 1.2s + Total iterative time = 11.6s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.017952D+01 - MO Center= -9.2D-01, -4.6D-01, 9.5D-15, r^2= 2.8D-02 + Vector 1 Occ=2.000000D+00 E=-1.017951D+01 + MO Center= -9.2D-01, -4.6D-01, -8.7D-10, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.995173 1 C s + 1 -0.995173 1 C s - Vector 2 Occ=2.000000D+00 E=-4.170689D+00 - MO Center= 4.3D-01, 4.4D-01, 6.2D-14, r^2= 1.2D-01 + Vector 2 Occ=2.000000D+00 E=-4.170691D+00 + MO Center= 4.3D-01, 4.4D-01, -8.2D-09, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.909575 5 F s 21 0.418535 5 F s - 26 -0.161781 5 F s + 22 -0.909575 5 F s 21 -0.418535 5 F s + 26 0.161781 5 F s - Vector 3 Occ=2.000000D+00 E=-6.840651D-01 - MO Center= -9.7D-01, -4.8D-01, 1.8D-11, r^2= 1.0D+00 + Vector 3 Occ=2.000000D+00 E=-6.840641D-01 + MO Center= -9.7D-01, -4.8D-01, -7.6D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.389755 1 C s 6 -0.345409 1 C s - 1 0.198646 1 C s 15 -0.159158 2 H s + 2 0.389754 1 C s 6 0.345408 1 C s + 1 -0.198646 1 C s 15 0.159159 2 H s - Vector 4 Occ=2.000000D+00 E=-4.196697D-01 - MO Center= -1.0D+00, -3.4D-01, 1.8D-10, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-4.196689D-01 + MO Center= -1.0D+00, -3.4D-01, -1.9D-06, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.331172 1 C py 3 -0.297374 1 C px - 15 0.265663 2 H s 16 0.201423 2 H s + 4 -0.331170 1 C py 3 0.297374 1 C px + 15 -0.265663 2 H s 16 -0.201424 2 H s - Vector 5 Occ=2.000000D+00 E=-3.947019D-01 - MO Center= -7.5D-01, -6.4D-01, -3.3D-10, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-3.947010D-01 + MO Center= -7.5D-01, -6.4D-01, 1.1D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.428317 1 C pz 19 -0.218878 4 H s - 17 0.218878 3 H s 9 0.205177 1 C pz + 5 0.428315 1 C pz 17 0.218878 3 H s + 19 -0.218877 4 H s 9 0.205177 1 C pz 20 -0.187132 4 H s 18 0.187132 3 H s - 29 0.173127 5 F pz + 29 0.173129 5 F pz - Vector 6 Occ=2.000000D+00 E=-3.645712D-01 - MO Center= -3.3D-01, -9.6D-02, 8.0D-11, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.645711D-01 + MO Center= -3.3D-01, -9.6D-02, 4.0D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.358472 5 F px 3 0.290827 1 C px - 23 -0.275031 5 F px 4 0.263196 1 C py - 28 -0.201748 5 F py 7 0.162056 1 C px - 24 -0.155960 5 F py 8 0.150881 1 C py + 27 -0.358479 5 F px 3 0.290823 1 C px + 23 -0.275035 5 F px 4 0.263194 1 C py + 28 -0.201751 5 F py 7 0.162050 1 C px + 24 -0.155961 5 F py 8 0.150878 1 C py - Vector 7 Occ=2.000000D+00 E=-2.369335D-01 - MO Center= 2.8D-01, 3.7D-01, -1.9D-10, r^2= 1.0D+00 + Vector 7 Occ=2.000000D+00 E=-2.369347D-01 + MO Center= 2.8D-01, 3.7D-01, -2.5D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.557313 5 F py 24 -0.375583 5 F py - 27 0.352930 5 F px 23 0.238008 5 F px - 16 0.174463 2 H s + 28 0.557313 5 F py 24 0.375584 5 F py + 27 -0.352929 5 F px 23 -0.238008 5 F px + 16 -0.174460 2 H s - Vector 8 Occ=2.000000D+00 E=-2.330614D-01 - MO Center= 2.8D-01, 2.8D-01, 2.3D-10, r^2= 1.1D+00 + Vector 8 Occ=2.000000D+00 E=-2.330624D-01 + MO Center= 2.8D-01, 2.8D-01, 1.3D-04, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.654999 5 F pz 25 -0.439350 5 F pz - 18 0.153548 3 H s 20 -0.153548 4 H s + 29 0.654998 5 F pz 25 0.439350 5 F pz + 20 0.153553 4 H s 18 -0.153542 3 H s - Vector 9 Occ=0.000000D+00 E=-2.556815D-02 - MO Center= 1.7D-01, 2.6D-01, 6.4D-12, r^2= 1.9D+00 + Vector 9 Occ=0.000000D+00 E=-2.556835D-02 + MO Center= 1.7D-01, 2.6D-01, -1.3D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.556376 5 F px 7 -0.508822 1 C px - 28 -0.361769 5 F py 8 -0.358674 1 C py - 6 -0.321958 1 C s 22 0.316049 5 F s - 3 -0.237706 1 C px 23 -0.236192 5 F px - 26 -0.228086 5 F s 4 -0.179954 1 C py + 27 0.556371 5 F px 7 0.508824 1 C px + 28 0.361766 5 F py 8 0.358676 1 C py + 6 0.321957 1 C s 22 -0.316050 5 F s + 3 0.237709 1 C px 23 0.236190 5 F px + 26 0.228087 5 F s 4 0.179956 1 C py - Vector 10 Occ=0.000000D+00 E= 1.360572D-01 - MO Center= -1.1D+00, -8.5D-01, 1.9D-10, r^2= 3.4D+00 + Vector 10 Occ=0.000000D+00 E= 1.360576D-01 + MO Center= -1.1D+00, -8.5D-01, -4.3D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.337257 1 C s 18 -1.229122 3 H s - 20 -1.229122 4 H s 16 -1.028383 2 H s - 8 -0.411548 1 C py 7 -0.265962 1 C px - 2 0.198313 1 C s + 6 -2.337261 1 C s 20 1.229124 4 H s + 18 1.229117 3 H s 16 1.028391 2 H s + 8 0.411544 1 C py 7 0.265964 1 C px + 2 -0.198312 1 C s - Vector 11 Occ=0.000000D+00 E= 1.817768D-01 - MO Center= -8.4D-01, -1.0D+00, -1.7D-10, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 1.817776D-01 + MO Center= -8.4D-01, -1.0D+00, 3.0D-06, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.478914 4 H s 18 -1.478914 3 H s - 9 1.281031 1 C pz 5 0.428164 1 C pz + 18 -1.478917 3 H s 20 1.478913 4 H s + 9 1.281033 1 C pz 5 0.428163 1 C pz 29 -0.157552 5 F pz - Vector 12 Occ=0.000000D+00 E= 2.052759D-01 - MO Center= -1.6D+00, -1.1D-01, -3.6D-11, r^2= 2.7D+00 + Vector 12 Occ=0.000000D+00 E= 2.052764D-01 + MO Center= -1.6D+00, -1.1D-01, 1.2D-06, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.197578 2 H s 8 -1.105597 1 C py - 7 0.941154 1 C px 20 -0.778372 4 H s - 18 -0.778372 3 H s 6 -0.489936 1 C s - 4 -0.333358 1 C py 3 0.250755 1 C px + 16 -2.197576 2 H s 8 1.105600 1 C py + 7 -0.941153 1 C px 18 0.778379 3 H s + 20 0.778375 4 H s 6 0.489929 1 C s + 4 0.333358 1 C py 3 -0.250755 1 C px - Vector 13 Occ=0.000000D+00 E= 5.035267D-01 - MO Center= -2.3D-01, -1.2D-02, -4.1D-13, r^2= 1.3D+00 + Vector 13 Occ=0.000000D+00 E= 5.035273D-01 + MO Center= -2.3D-01, -1.2D-02, 1.6D-07, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.714990 1 C px 26 0.699045 5 F s - 6 0.569195 1 C s 22 -0.513655 5 F s - 2 -0.497019 1 C s 4 -0.476866 1 C py - 7 0.360945 1 C px 23 -0.219114 5 F px - 8 0.199149 1 C py + 3 -0.714984 1 C px 26 0.699059 5 F s + 6 0.569193 1 C s 22 -0.513661 5 F s + 2 -0.497020 1 C s 4 -0.476864 1 C py + 7 0.360930 1 C px 23 -0.219114 5 F px + 8 0.199145 1 C py - Vector 14 Occ=0.000000D+00 E= 5.529275D-01 - MO Center= -1.0D+00, -6.1D-01, 5.6D-12, r^2= 2.4D+00 + Vector 14 Occ=0.000000D+00 E= 5.529277D-01 + MO Center= -1.0D+00, -6.1D-01, -6.2D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.491262 1 C px 26 1.201743 5 F s - 3 0.544287 1 C px 6 0.509556 1 C s - 22 -0.503290 5 F s 16 -0.454195 2 H s - 15 -0.433552 2 H s 2 -0.189350 1 C s - 28 -0.166744 5 F py 19 -0.164656 4 H s + 7 -1.491260 1 C px 26 1.201741 5 F s + 3 0.544293 1 C px 6 0.509553 1 C s + 22 -0.503286 5 F s 16 -0.454189 2 H s + 15 -0.433549 2 H s 2 -0.189346 1 C s + 28 -0.166742 5 F py 19 -0.164659 4 H s - Vector 15 Occ=0.000000D+00 E= 5.739453D-01 - MO Center= -9.9D-01, -2.6D-01, 2.0D-09, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 5.739459D-01 + MO Center= -9.9D-01, -2.6D-01, -3.9D-06, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.554155 1 C pz 5 0.756309 1 C pz - 19 -0.403938 4 H s 17 0.403938 3 H s - 20 -0.250289 4 H s 18 0.250289 3 H s - 29 0.199836 5 F pz + 9 -1.554152 1 C pz 5 0.756308 1 C pz + 17 0.403942 3 H s 19 -0.403937 4 H s + 18 0.250289 3 H s 20 -0.250285 4 H s + 29 0.199835 5 F pz - Vector 16 Occ=0.000000D+00 E= 5.758997D-01 - MO Center= -7.6D-01, -4.9D-01, -2.0D-09, r^2= 2.2D+00 + Vector 16 Occ=0.000000D+00 E= 5.759003D-01 + MO Center= -7.6D-01, -4.9D-01, 4.5D-06, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.645431 1 C py 4 -0.688881 1 C py - 26 -0.539171 5 F s 7 -0.511099 1 C px - 16 -0.503990 2 H s 15 -0.352286 2 H s - 17 0.291286 3 H s 19 0.291286 4 H s - 18 0.252895 3 H s 20 0.252895 4 H s + 8 1.645429 1 C py 4 -0.688881 1 C py + 26 -0.539158 5 F s 7 -0.511113 1 C px + 16 -0.503993 2 H s 15 -0.352292 2 H s + 19 0.291288 4 H s 17 0.291281 3 H s + 20 0.252896 4 H s 18 0.252892 3 H s - Vector 17 Occ=0.000000D+00 E= 8.790113D-01 - MO Center= -8.5D-01, -9.6D-01, -1.4D-11, r^2= 2.0D+00 + Vector 17 Occ=0.000000D+00 E= 8.790124D-01 + MO Center= -8.5D-01, -9.6D-01, -7.5D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.411720 4 H s 18 -1.411720 3 H s - 9 1.266855 1 C pz 5 -0.835615 1 C pz - 19 -0.713914 4 H s 17 0.713914 3 H s - 11 -0.201189 1 C d -1 + 20 -1.411726 4 H s 18 1.411713 3 H s + 9 -1.266855 1 C pz 5 0.835617 1 C pz + 19 0.713917 4 H s 17 -0.713910 3 H s + 11 0.201188 1 C d -1 - Vector 18 Occ=0.000000D+00 E= 9.141489D-01 - MO Center= -8.7D-01, -9.1D-01, 2.8D-11, r^2= 2.0D+00 + Vector 18 Occ=0.000000D+00 E= 9.141500D-01 + MO Center= -8.7D-01, -9.1D-01, 7.0D-06, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.227532 1 C s 18 -1.210223 3 H s - 20 -1.210223 4 H s 8 -1.055118 1 C py - 16 0.796161 2 H s 4 0.704608 1 C py - 2 -0.686793 1 C s 17 0.682915 3 H s - 19 0.682915 4 H s 7 0.378294 1 C px + 6 -1.227533 1 C s 18 1.210229 3 H s + 20 1.210215 4 H s 8 1.055116 1 C py + 16 -0.796155 2 H s 4 -0.704608 1 C py + 2 0.686795 1 C s 17 -0.682920 3 H s + 19 -0.682913 4 H s 7 -0.378291 1 C px Nuclear repulsion energy = 28.5227754078142 Bq nuclear interaction energy = 0.00000000000000 @@ -679,15 +883,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 0.146989 5.640627 5.640627 -11.134266 - 1 0 1 0 0.104499 1.758672 1.758672 -3.412845 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.146936 5.640601 5.640601 -11.134266 + 1 0 1 0 0.104458 1.758651 1.758651 -3.412845 + 1 0 0 1 -0.000469 -0.000234 -0.000234 0.000000 - 2 2 0 0 -8.549586 -23.498214 -23.498214 38.446843 - 2 1 1 0 0.685858 -9.510827 -9.510827 19.707511 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.197117 -13.802598 -13.802598 18.408079 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 2 0 0 -8.549556 -23.498199 -23.498199 38.446843 + 2 1 1 0 0.685857 -9.510827 -9.510827 19.707511 + 2 1 0 1 -0.000428 -0.000214 -0.000214 0.000000 + 2 0 2 0 -9.197131 -13.802605 -13.802605 18.408079 + 2 0 1 1 -0.000439 -0.000220 -0.000220 0.000000 2 0 0 2 -9.806832 -7.725703 -7.725703 5.644574 @@ -712,18 +916,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -1.729099 -0.876833 0.000000 -0.100501 0.022857 0.000000 - 2 H -3.293792 0.245664 0.000000 0.051515 -0.031572 0.000000 - 3 H -1.583590 -2.108934 1.679966 0.008818 -0.003768 0.002630 - 4 H -1.583590 -2.108934 -1.679966 0.008818 -0.003768 -0.002630 - 5 F_L 0.814472 0.831479 0.000000 0.031352 0.016250 0.000000 + 1 C -1.729099 -0.876833 0.000000 -0.100500 0.022859 -0.000033 + 2 H -3.293792 0.245664 0.000000 0.051514 -0.031573 -0.000002 + 3 H -1.583590 -2.108934 1.679966 0.008824 -0.003765 0.002631 + 4 H -1.583590 -2.108934 -1.679966 0.008810 -0.003772 -0.002629 + 5 F_L 0.814472 0.831479 0.000000 0.031352 0.016250 0.000033 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.23 | + | CPU | 0.01 | 0.21 | ---------------------------------------- - | WALL | 0.03 | 0.23 | + | WALL | 0.01 | 0.21 | ---------------------------------------- Bq nuclear interaction energy = 0.00000000000000 Calculating forces on classical charges @@ -736,29 +940,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 qmmm of ethane with halogen links - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = -0.6958916 Y = -0.2133028 Z = 0.0000000 - - Dipole moment 0.1803492480 A.U. - DMX 0.1469893410 DMXEFC 0.0000000000 - DMY 0.1044987316 DMYEFC 0.0000000000 - DMZ 0.0000000000 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.1803492480 A.U. - - Dipole moment 0.4584055290 Debye(s) - DMX 0.3736124622 DMXEFC 0.0000000000 - DMY 0.2656112895 DMYEFC 0.0000000000 - DMZ 0.0000000001 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.4584055290 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -771,14 +952,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -68.476546018 (-.179785E+06 kjoule/mol) - quantum energy adjusted 0.338853982 (0.889661E+03 kjoule/mol) + quantum energy -68.476545992 (-.179785E+06 kjoule/mol) + quantum energy adjusted 0.338854008 (0.889661E+03 kjoule/mol) classical energy 0.000378277 (0.993165E+00 kjoule/mol) - total qmmm energy 0.339232259 (0.890654E+03 kjoule/mol) + total qmmm energy 0.339232285 (0.890654E+03 kjoule/mol) ------------------------------------------------------------------------ -At iterate 0 f= 3.39232D-01 |proj g|= 1.02305D-01 +At iterate 0 f= 3.39232D-01 |proj g|= 1.02303D-01 Total number of active Bq charges 3 frozen_density,esp F F @@ -789,7 +970,7 @@ At iterate 0 f= 3.39232D-01 |proj g|= 1.02305D-01 qmmm of ethane with halogen links - Nuclear repulsion energy = 31.6149659401578 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 Caching 1-el integrals @@ -857,35 +1038,35 @@ At iterate 0 f= 3.39232D-01 |proj g|= 1.02305D-01 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Nuclear repulsion energy = 31.6149659401578 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 Loading old vectors from job with title : qmmm of ethane with halogen links - Nuclear repulsion energy = 31.6149659401578 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 - Time after variat. SCF: 2.1 - Time prior to 1st pass: 2.1 + Time after variat. SCF: 12.2 + Time prior to 1st pass: 12.2 - #quartets = 1.469D+04 #integrals = 1.325D+05 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 9645 + Max. records in memory = 3 Max. records in file = 20840 No. of bits per label = 8 No. of bits per value = 64 + #quartets = 1.469D+04 #integrals = 1.835D+05 #direct = 0.0% #cached =100.0% + + File balance: exchanges= 0 moved= 0 time= 0.0 - Nuclear repulsion energy = 31.6149659401578 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 51443 + Max. records in memory = 11 Max. recs in file = 111143 Memory utilization after 1st SCF pass: @@ -894,219 +1075,219 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -68.1428644649 -9.98D+01 3.58D-02 1.04D+00 2.4 - Nuclear repulsion energy = 31.6149659401578 + d= 0,ls=0.0,diis 1 -68.1428718620 -9.98D+01 3.58D-02 1.04D+00 12.5 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 2 -68.3247463735 -1.82D-01 1.59D-02 8.81D-02 2.6 - Nuclear repulsion energy = 31.6149659401578 + d= 0,ls=0.0,diis 2 -68.3247519993 -1.82D-01 1.59D-02 8.81D-02 12.6 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 3 -68.3167560395 7.99D-03 9.54D-03 1.38D-01 2.7 - Nuclear repulsion energy = 31.6149659401578 + d= 0,ls=0.0,diis 3 -68.3167628166 7.99D-03 9.54D-03 1.38D-01 12.8 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 4 -68.3380892509 -2.13D-02 1.89D-03 5.91D-03 2.9 - Nuclear repulsion energy = 31.6149659401578 + d= 0,ls=0.0,diis 4 -68.3380924679 -2.13D-02 1.89D-03 5.91D-03 12.9 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 5 -68.3388260981 -7.37D-04 6.23D-04 7.28D-05 3.0 - Nuclear repulsion energy = 31.6149659401578 + d= 0,ls=0.0,diis 5 -68.3388294026 -7.37D-04 6.23D-04 7.28D-05 13.1 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 6 -68.3388474878 -2.14D-05 3.15D-04 1.90D-05 3.2 - Nuclear repulsion energy = 31.6149659401578 + d= 0,ls=0.0,diis 6 -68.3388507965 -2.14D-05 3.14D-04 1.90D-05 13.2 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 7 -68.3388523555 -4.87D-06 7.88D-05 7.22D-06 3.4 - Nuclear repulsion energy = 31.6149659401578 + d= 0,ls=0.0,diis 7 -68.3388556520 -4.86D-06 7.87D-05 7.21D-06 13.4 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 8 -68.3388533823 -1.03D-06 6.82D-05 4.29D-07 3.6 - Nuclear repulsion energy = 31.6149659401578 + d= 0,ls=0.0,diis 8 -68.3388566773 -1.03D-06 6.82D-05 4.29D-07 13.5 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 9 -68.3388535213 -1.39D-07 3.65D-06 4.72D-09 3.8 - Nuclear repulsion energy = 31.6149659401578 + d= 0,ls=0.0,diis 9 -68.3388568163 -1.39D-07 3.65D-06 4.72D-09 13.7 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 - Total DFT energy = -68.338853521310 - One electron energy = -159.224234430346 - Coulomb energy = 70.409198831881 - Exchange-Corr. energy = -11.138783863003 - Nuclear repulsion energy = 31.614965940158 + Total DFT energy = -68.338856816271 + One electron energy = -159.224164990308 + Coulomb energy = 70.409172854500 + Exchange-Corr. energy = -11.138785159206 + Nuclear repulsion energy = 31.614920478744 - Numeric. integr. density = 15.999998426908 + Numeric. integr. density = 15.999998425800 - Total iterative time = 1.7s + Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.022206D+01 - MO Center= -4.9D-01, -5.7D-01, 1.2D-09, r^2= 2.8D-02 + Vector 1 Occ=2.000000D+00 E=-1.022205D+01 + MO Center= -4.9D-01, -5.7D-01, 1.4D-04, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.995111 1 C s + 1 0.995111 1 C s - Vector 2 Occ=2.000000D+00 E=-4.278061D+00 - MO Center= 2.9D-01, 3.9D-01, 2.3D-10, r^2= 1.2D-01 + Vector 2 Occ=2.000000D+00 E=-4.278058D+00 + MO Center= 2.9D-01, 3.9D-01, -1.4D-04, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.916180 5 F s 21 0.417870 5 F s - 26 -0.192978 5 F s + 22 -0.916180 5 F s 21 -0.417870 5 F s + 26 0.192978 5 F s - Vector 3 Occ=2.000000D+00 E=-7.280809D-01 - MO Center= -3.3D-01, -3.7D-01, -1.4D-09, r^2= 9.4D-01 + Vector 3 Occ=2.000000D+00 E=-7.280800D-01 + MO Center= -3.3D-01, -3.7D-01, 6.1D-05, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.391820 1 C s 6 -0.329881 1 C s - 1 0.205203 1 C s 24 0.180412 5 F py - 28 0.164500 5 F py + 2 0.391820 1 C s 6 0.329881 1 C s + 1 -0.205203 1 C s 24 -0.180409 5 F py + 28 -0.164498 5 F py - Vector 4 Occ=2.000000D+00 E=-5.059715D-01 - MO Center= -4.5D-01, -5.2D-01, 1.1D-08, r^2= 1.3D+00 + Vector 4 Occ=2.000000D+00 E=-5.059702D-01 + MO Center= -4.5D-01, -5.2D-01, 4.9D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.356466 1 C py 3 0.288951 1 C px - 28 -0.232679 5 F py 24 -0.219328 5 F py - 27 -0.180721 5 F px 23 -0.172952 5 F px - 17 -0.162375 3 H s 19 -0.162375 4 H s + 4 -0.356466 1 C py 3 -0.288951 1 C px + 28 0.232683 5 F py 24 0.219331 5 F py + 27 0.180723 5 F px 23 0.172953 5 F px + 17 0.162528 3 H s 19 0.162220 4 H s - Vector 5 Occ=2.000000D+00 E=-4.684579D-01 - MO Center= -2.8D-01, -3.2D-01, -6.9D-10, r^2= 1.3D+00 + Vector 5 Occ=2.000000D+00 E=-4.684580D-01 + MO Center= -2.8D-01, -3.2D-01, -3.5D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.394658 1 C pz 29 -0.343836 5 F pz - 25 -0.269383 5 F pz 9 -0.173744 1 C pz - 19 0.158311 4 H s 17 -0.158311 3 H s + 5 -0.394662 1 C pz 29 -0.343828 5 F pz + 25 -0.269377 5 F pz 9 -0.173744 1 C pz + 19 0.158419 4 H s 17 -0.158211 3 H s - Vector 6 Occ=2.000000D+00 E=-4.182030D-01 - MO Center= -3.4D-02, 1.2D-01, 4.7D-10, r^2= 1.1D+00 + Vector 6 Occ=2.000000D+00 E=-4.182002D-01 + MO Center= -3.4D-02, 1.2D-01, -5.6D-05, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.381409 5 F px 28 -0.311611 5 F py - 23 0.287378 5 F px 24 -0.232646 5 F py - 3 0.218000 1 C px 4 -0.194783 1 C py + 27 -0.381410 5 F px 28 0.311610 5 F py + 23 -0.287378 5 F px 24 0.232644 5 F py + 3 -0.218000 1 C px 4 0.194782 1 C py - Vector 7 Occ=2.000000D+00 E=-2.768759D-01 - MO Center= -1.8D-01, -2.0D-01, 1.7D-09, r^2= 1.8D+00 + Vector 7 Occ=2.000000D+00 E=-2.768767D-01 + MO Center= -1.8D-01, -2.0D-01, -1.7D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.548872 5 F pz 25 0.373437 5 F pz - 18 -0.278992 3 H s 20 0.278992 4 H s - 5 -0.251754 1 C pz 19 0.203744 4 H s - 17 -0.203744 3 H s + 29 -0.548878 5 F pz 25 -0.373441 5 F pz + 20 -0.279017 4 H s 18 0.278961 3 H s + 5 0.251751 1 C pz 19 -0.203775 4 H s + 17 0.203708 3 H s - Vector 8 Occ=2.000000D+00 E=-1.900398D-01 - MO Center= -1.1D+00, 1.0D-01, -2.5D-09, r^2= 2.1D+00 + Vector 8 Occ=2.000000D+00 E=-1.900399D-01 + MO Center= -1.1D+00, 1.0D-01, -1.8D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.509201 2 H s 27 -0.390654 5 F px - 15 -0.275370 2 H s 23 -0.225950 5 F px - 8 -0.222850 1 C py 4 -0.198719 1 C py - 28 0.153244 5 F py + 16 0.509200 2 H s 27 0.390656 5 F px + 15 0.275369 2 H s 23 0.225951 5 F px + 8 0.222849 1 C py 4 0.198718 1 C py + 28 -0.153244 5 F py - Vector 9 Occ=0.000000D+00 E=-6.234397D-02 - MO Center= 1.6D-01, 2.7D-01, -4.7D-09, r^2= 1.8D+00 + Vector 9 Occ=0.000000D+00 E=-6.234298D-02 + MO Center= 1.6D-01, 2.7D-01, -1.3D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.614793 1 C s 28 0.601277 5 F py - 7 0.590624 1 C px 8 0.491071 1 C py - 22 -0.354250 5 F s 27 0.304403 5 F px - 3 0.241267 1 C px 24 0.199437 5 F py + 6 -0.614784 1 C s 28 -0.601279 5 F py + 7 -0.590624 1 C px 8 -0.491066 1 C py + 22 0.354250 5 F s 27 -0.304399 5 F px + 3 -0.241270 1 C px 24 -0.199439 5 F py - Vector 10 Occ=0.000000D+00 E= 4.636330D-02 - MO Center= -1.0D+00, -1.6D-01, 3.9D-09, r^2= 2.4D+00 + Vector 10 Occ=0.000000D+00 E= 4.636190D-02 + MO Center= -1.0D+00, -1.6D-01, 6.3D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.836932 2 H s 6 -0.515500 1 C s - 7 0.467921 1 C px 8 -0.449525 1 C py - 3 0.382776 1 C px 27 -0.359815 5 F px - 4 -0.313428 1 C py 15 0.182257 2 H s + 16 -0.836930 2 H s 6 0.515493 1 C s + 7 -0.467911 1 C px 8 0.449536 1 C py + 3 -0.382773 1 C px 27 0.359815 5 F px + 4 0.313431 1 C py 15 -0.182258 2 H s - Vector 11 Occ=0.000000D+00 E= 1.404452D-01 - MO Center= -9.0D-01, -1.2D+00, -7.8D-08, r^2= 2.9D+00 + Vector 11 Occ=0.000000D+00 E= 1.404467D-01 + MO Center= -9.0D-01, -1.2D+00, -4.5D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.878139 1 C s 20 1.456282 4 H s - 18 1.456282 3 H s 8 0.751825 1 C py - 7 0.530746 1 C px 4 0.250549 1 C py - 2 -0.165203 1 C s + 6 1.878173 1 C s 20 -1.456496 4 H s + 18 -1.456096 3 H s 8 -0.751814 1 C py + 7 -0.530748 1 C px 4 -0.250543 1 C py + 2 0.165205 1 C s - Vector 12 Occ=0.000000D+00 E= 2.114604D-01 - MO Center= -8.4D-01, -1.1D+00, 8.1D-08, r^2= 2.8D+00 + Vector 12 Occ=0.000000D+00 E= 2.114619D-01 + MO Center= -8.4D-01, -1.1D+00, 7.4D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.511031 3 H s 20 -1.511031 4 H s - 9 -1.221810 1 C pz 5 -0.530838 1 C pz - 29 0.361366 5 F pz + 18 1.511756 3 H s 20 -1.510359 4 H s + 9 -1.221828 1 C pz 5 -0.530835 1 C pz + 29 0.361360 5 F pz - Vector 13 Occ=0.000000D+00 E= 5.389560D-01 - MO Center= -1.9D-01, -3.6D-01, 3.0D-08, r^2= 2.1D+00 + Vector 13 Occ=0.000000D+00 E= 5.389548D-01 + MO Center= -1.9D-01, -3.6D-01, 3.6D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.337415 5 F s 7 1.207039 1 C px - 8 0.996846 1 C py 3 -0.670985 1 C px - 6 0.478096 1 C s 4 -0.429502 1 C py - 2 -0.416842 1 C s 22 0.396925 5 F s - 20 0.204582 4 H s 18 0.204582 3 H s + 26 1.337410 5 F s 7 -1.207014 1 C px + 8 -0.996898 1 C py 3 0.670963 1 C px + 6 -0.478065 1 C s 4 0.429535 1 C py + 2 0.416828 1 C s 22 -0.396920 5 F s + 18 -0.204603 3 H s 20 -0.204570 4 H s - Vector 14 Occ=0.000000D+00 E= 5.728101D-01 - MO Center= -3.0D-01, -9.2D-01, 3.3D-09, r^2= 1.8D+00 + Vector 14 Occ=0.000000D+00 E= 5.728098D-01 + MO Center= -3.0D-01, -9.2D-01, 1.5D-04, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.345198 1 C py 4 0.745013 1 C py - 3 -0.610808 1 C px 7 0.570482 1 C px - 16 0.472572 2 H s 6 0.449861 1 C s - 26 0.298753 5 F s 20 -0.266895 4 H s - 18 -0.266895 3 H s 19 -0.212042 4 H s + 8 1.345151 1 C py 4 -0.744992 1 C py + 3 0.610838 1 C px 7 -0.570526 1 C px + 16 -0.472572 2 H s 6 -0.449905 1 C s + 26 -0.298697 5 F s 18 0.267055 3 H s + 20 0.266721 4 H s 17 0.212060 3 H s - Vector 15 Occ=0.000000D+00 E= 6.003070D-01 - MO Center= -3.6D-01, -3.8D-01, -1.6D-08, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 6.003075D-01 + MO Center= -3.6D-01, -3.8D-01, 1.4D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -2.048852 1 C pz 5 0.744498 1 C pz - 18 0.695423 3 H s 20 -0.695423 4 H s - 29 0.367310 5 F pz 17 0.365857 3 H s - 19 -0.365857 4 H s 25 0.194487 5 F pz + 9 -2.048873 1 C pz 5 0.744490 1 C pz + 18 0.695678 3 H s 20 -0.695205 4 H s + 29 0.367313 5 F pz 17 0.365964 3 H s + 19 -0.365757 4 H s 25 0.194488 5 F pz - Vector 16 Occ=0.000000D+00 E= 7.970931D-01 - MO Center= -1.8D+00, 1.7D-01, -8.7D-09, r^2= 2.1D+00 + Vector 16 Occ=0.000000D+00 E= 7.970924D-01 + MO Center= -1.8D+00, 1.7D-01, -7.0D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.039113 1 C s 16 -1.500247 2 H s - 15 0.985749 2 H s 2 -0.914401 1 C s - 26 -0.602800 5 F s 7 -0.533153 1 C px - 19 -0.231581 4 H s 17 -0.231581 3 H s - 3 0.230599 1 C px 22 0.201074 5 F s + 6 -2.039127 1 C s 16 1.500248 2 H s + 15 -0.985744 2 H s 2 0.914406 1 C s + 26 0.602797 5 F s 7 0.533155 1 C px + 17 0.232288 3 H s 19 0.230887 4 H s + 3 -0.230595 1 C px 22 -0.201071 5 F s - Vector 17 Occ=0.000000D+00 E= 8.308203D-01 - MO Center= -7.6D-01, -9.5D-01, -9.2D-08, r^2= 2.2D+00 + Vector 17 Occ=0.000000D+00 E= 8.308257D-01 + MO Center= -7.6D-01, -9.5D-01, 1.0D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.406317 4 H s 18 1.406316 3 H s - 9 -1.162108 1 C pz 17 -0.710682 3 H s - 19 0.710682 4 H s 5 0.706047 1 C pz - 11 0.175781 1 C d -1 + 18 -1.409241 3 H s 20 1.403296 4 H s + 9 1.162089 1 C pz 19 -0.712848 4 H s + 17 0.708446 3 H s 5 -0.706032 1 C pz + 11 -0.175774 1 C d -1 - Vector 18 Occ=0.000000D+00 E= 8.373982D-01 - MO Center= -1.9D-01, -1.4D-01, 5.2D-08, r^2= 1.4D+00 + Vector 18 Occ=0.000000D+00 E= 8.373898D-01 + MO Center= -1.9D-01, -1.4D-01, -2.1D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.528276 5 F s 2 -0.794127 1 C s - 6 0.769058 1 C s 7 -0.719519 1 C px - 22 -0.684522 5 F s 8 -0.571512 1 C py - 18 -0.384012 3 H s 20 -0.384011 4 H s - 4 -0.325982 1 C py 24 -0.305935 5 F py + 26 -1.528203 5 F s 2 0.794056 1 C s + 6 -0.768964 1 C s 7 0.719483 1 C px + 22 0.684491 5 F s 8 0.571450 1 C py + 20 0.396336 4 H s 18 0.371572 3 H s + 4 0.325999 1 C py 24 0.305920 5 F py - Nuclear repulsion energy = 31.6149659401578 + Nuclear repulsion energy = 31.6149204787437 Bq nuclear interaction energy = 0.00000000000000 center of mass -------------- - x = -0.42543664 y = -0.28769140 z = 0.00000000 + x = -0.42544025 y = -0.28769808 z = -0.00000022 moments of inertia (a.u.) ------------------ - 32.751193610339 -18.715043678493 0.000000003551 - -18.715043678493 34.035325788178 0.000000008430 - 0.000000003551 0.000000008430 55.666382112291 + 32.751408616098 -18.715091703188 0.004843779080 + -18.715091703188 34.035281357373 0.005709408227 + 0.004843779080 0.005709408227 55.666571258538 Multipole analysis of the density --------------------------------- @@ -1115,19 +1296,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 1.021465 4.846121 4.846121 -8.670778 - 1 0 1 0 0.197810 2.584089 2.584089 -4.970368 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 1.021451 4.846138 4.846138 -8.670825 + 1 0 1 0 0.197800 2.584125 2.584125 -4.970451 + 1 0 0 1 -0.000073 0.000095 0.000095 -0.000263 - 2 2 0 0 -12.978670 -19.746221 -19.746221 26.513772 - 2 1 1 0 1.670201 -6.134628 -6.134628 13.939456 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -8.933195 -14.303975 -14.303975 19.674754 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.113616 -7.815258 -7.815258 5.516899 + 2 2 0 0 -12.978658 -19.746216 -19.746216 26.513775 + 2 1 1 0 1.670196 -6.134654 -6.134654 13.939503 + 2 1 0 1 -0.000434 0.001120 0.001120 -0.002674 + 2 0 2 0 -8.933174 -14.304035 -14.304035 19.674895 + 2 0 1 1 -0.000910 0.001081 0.001081 -0.003072 + 2 0 0 2 -10.113584 -7.815236 -7.815236 5.516889 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -1148,441 +1329,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -0.926365 -1.077251 0.000000 0.277572 0.176639 0.000000 - 2 H -3.701693 0.491760 0.000000 -0.031621 0.020323 0.000000 - 3 H -1.656403 -2.081031 1.660858 -0.020015 0.007796 -0.010805 - 4 H -1.656403 -2.081031 -1.660858 -0.020015 0.007796 0.010805 - 5 F_L 0.557416 0.737634 0.000000 -0.205921 -0.212554 0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.24 | - ---------------------------------------- - | WALL | 0.01 | 0.24 | - ---------------------------------------- - Bq nuclear interaction energy = 0.00000000000000 - Calculating forces on classical charges - --------------------------------------- - Total number of charges 3 - NWChem Property Module - ---------------------- - - - qmmm of ethane with halogen links - - - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = -0.5419236 Y = -0.3106480 Z = 0.0000000 - - Dipole moment 1.0404421020 A.U. - DMX 1.0214650715 DMXEFC 0.0000000000 - DMY 0.1978102002 DMYEFC 0.0000000000 - DMZ -0.0000000220 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0404421020 A.U. - - Dipole moment 2.6445600268 Debye(s) - DMX 2.5963248620 DMXEFC 0.0000000000 - DMY 0.5027871780 DMYEFC 0.0000000000 - DMZ -0.0000000558 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6445600268 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - - -------------- - Electric field - -------------- - - 1 a.u. = 0.171524 10**(-8) dyn/esu - - Atom X Y Z Electric field (a.u.) - X Y Z Field - ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -68.338853521 (-.179424E+06 kjoule/mol) - quantum energy adjusted 0.476546479 (0.125117E+04 kjoule/mol) - classical energy 0.021449755 (0.563163E+02 kjoule/mol) - total qmmm energy 0.497996234 (0.130749E+04 kjoule/mol) ------------------------------------------------------------------------- - - Total number of active Bq charges 3 - frozen_density,esp F F - - NWChem DFT Module - ----------------- - - - qmmm of ethane with halogen links - - - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 16 - Alpha electrons : 8 - Beta electrons : 8 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 6.0 434 - H 0.35 45 7.0 434 - F_L 0.50 49 7.0 434 - Grid pruning is: on - Number of quadrature shells: 233 - 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 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - - Loading old vectors from job with title : - -qmmm of ethane with halogen links - - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - Time after variat. SCF: 4.5 - Time prior to 1st pass: 4.5 - - #quartets = 1.453D+04 #integrals = 1.320D+05 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 9645 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 51443 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 26.21 26210834 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -68.3314645866 -9.73D+01 2.89D-02 9.41D-01 4.9 - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 2 -68.4751199341 -1.44D-01 9.30D-03 1.05D-01 5.0 - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 3 -68.4719908258 3.13D-03 5.58D-03 1.27D-01 5.1 - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 4 -68.4847266658 -1.27D-02 8.29D-04 2.05D-03 5.2 - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 5 -68.4849772035 -2.51D-04 3.12D-04 7.91D-05 5.4 - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 6 -68.4849880269 -1.08D-05 8.23D-05 8.14D-06 5.5 - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 7 -68.4849891750 -1.15D-06 1.80D-05 1.98D-07 5.6 - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 8 -68.4849892127 -3.77D-08 2.15D-06 6.65D-09 5.7 - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - - - Total DFT energy = -68.484989212662 - One electron energy = -154.953567644273 - Coulomb energy = 68.649315691235 - Exchange-Corr. energy = -11.137856087347 - Nuclear repulsion energy = 28.957118827722 - - Numeric. integr. density = 15.999999095157 - - Total iterative time = 1.2s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.018252D+01 - MO Center= -8.4D-01, -4.8D-01, 2.1D-10, r^2= 2.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.995161 1 C s - - Vector 2 Occ=2.000000D+00 E=-4.181538D+00 - MO Center= 4.1D-01, 4.3D-01, 4.6D-11, r^2= 1.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.912002 5 F s 21 0.418651 5 F s - 26 -0.170460 5 F s - - Vector 3 Occ=2.000000D+00 E=-6.805570D-01 - MO Center= -8.5D-01, -5.1D-01, 1.5D-10, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.387014 1 C s 6 -0.349748 1 C s - 1 0.197989 1 C s - - Vector 4 Occ=2.000000D+00 E=-4.041878D-01 - MO Center= -6.9D-01, -6.2D-01, 1.5D-08, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.427051 1 C pz 17 0.214806 3 H s - 19 -0.214806 4 H s 9 0.200193 1 C pz - 29 0.192420 5 F pz 18 0.176535 3 H s - 20 -0.176535 4 H s - - Vector 5 Occ=2.000000D+00 E=-3.982810D-01 - MO Center= -8.8D-01, -2.9D-01, -1.5D-08, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.377801 1 C py 15 0.226052 2 H s - 16 0.193145 2 H s 8 0.184298 1 C py - 3 -0.182626 1 C px 27 -0.177825 5 F px - - Vector 6 Occ=2.000000D+00 E=-3.863301D-01 - MO Center= -4.0D-01, -8.7D-02, 1.0D-10, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.361250 1 C px 27 0.295866 5 F px - 28 0.267589 5 F py 23 0.232581 5 F px - 24 0.208084 5 F py 7 -0.182238 1 C px - 4 -0.171931 1 C py - - Vector 7 Occ=2.000000D+00 E=-2.399994D-01 - MO Center= 2.2D-01, 2.3D-01, 2.1D-09, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 -0.644717 5 F pz 25 -0.434085 5 F pz - 18 0.180004 3 H s 20 -0.180004 4 H s - 5 0.159976 1 C pz - - Vector 8 Occ=2.000000D+00 E=-2.390466D-01 - MO Center= 1.3D-01, 3.2D-01, -1.7D-09, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.516123 5 F py 27 -0.381196 5 F px - 24 0.347259 5 F py 23 -0.256169 5 F px - 16 -0.214808 2 H s 15 -0.151153 2 H s - - Vector 9 Occ=0.000000D+00 E=-2.579023D-02 - MO Center= 2.0D-01, 2.8D-01, -8.1D-10, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.544159 5 F px 7 0.524469 1 C px - 28 0.399007 5 F py 8 0.384525 1 C py - 6 0.383987 1 C s 22 -0.332243 5 F s - 3 0.226474 1 C px 23 0.215346 5 F px - 26 0.203479 5 F s 4 0.165000 1 C py - - Vector 10 Occ=0.000000D+00 E= 1.327802D-01 - MO Center= -1.3D+00, -6.2D-01, 1.7D-08, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.253658 1 C s 16 -1.239279 2 H s - 18 -1.089109 3 H s 20 -1.089109 4 H s - 7 -0.488766 1 C px 8 -0.236584 1 C py - 2 0.198435 1 C s - - Vector 11 Occ=0.000000D+00 E= 1.855137D-01 - MO Center= -1.3D+00, -4.1D-01, -1.9D-07, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -1.540341 2 H s 8 1.063404 1 C py - 20 0.988215 4 H s 18 0.988214 3 H s - 7 -0.694787 1 C px 4 0.361499 1 C py - 6 -0.315280 1 C s 3 -0.253573 1 C px - 28 -0.165194 5 F py - - Vector 12 Occ=0.000000D+00 E= 1.938374D-01 - MO Center= -8.4D-01, -1.1D+00, 1.7D-07, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.544966 3 H s 20 -1.544966 4 H s - 9 -1.323917 1 C pz 5 -0.437681 1 C pz - 29 0.195719 5 F pz - - Vector 13 Occ=0.000000D+00 E= 5.268075D-01 - MO Center= -5.6D-01, -2.7D-01, -1.8D-10, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.802742 1 C px 7 -0.801045 1 C px - 8 -0.629772 1 C py 4 0.605743 1 C py - 2 0.440052 1 C s 6 -0.421829 1 C s - 23 0.187293 5 F px 22 0.155739 5 F s - - Vector 14 Occ=0.000000D+00 E= 5.777391D-01 - MO Center= -6.1D-01, -3.6D-01, 1.3D-08, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 -1.516324 5 F s 8 1.033497 1 C py - 22 0.710544 5 F s 7 0.572205 1 C px - 6 -0.522869 1 C s 2 0.368153 1 C s - 19 0.321765 4 H s 17 0.321765 3 H s - 20 0.222202 4 H s 18 0.222202 3 H s - - Vector 15 Occ=0.000000D+00 E= 5.794584D-01 - MO Center= -9.0D-01, -2.5D-01, 4.6D-09, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.662369 1 C pz 5 -0.739312 1 C pz - 17 -0.405458 3 H s 19 0.405458 4 H s - 18 -0.347663 3 H s 20 0.347663 4 H s - 29 -0.231806 5 F pz - - Vector 16 Occ=0.000000D+00 E= 5.894429D-01 - MO Center= -6.5D-01, -5.8D-01, -1.5D-08, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.187445 1 C px 8 1.058081 1 C py - 4 -0.565172 1 C py 15 -0.518389 2 H s - 26 0.478664 5 F s 3 0.471701 1 C px - 16 -0.348831 2 H s 22 -0.217214 5 F s - 28 -0.211809 5 F py 18 0.156573 3 H s - - Vector 17 Occ=0.000000D+00 E= 8.680102D-01 - MO Center= -1.5D+00, -9.5D-02, -1.1D-08, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 -1.775215 2 H s 15 0.937803 2 H s - 8 0.925360 1 C py 7 -0.820887 1 C px - 4 -0.598609 1 C py 20 0.594074 4 H s - 18 0.594074 3 H s 3 0.527010 1 C px - 6 0.411971 1 C s 19 -0.269031 4 H s - - Vector 18 Occ=0.000000D+00 E= 8.903996D-01 - MO Center= -8.3D-01, -9.5D-01, 4.6D-09, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 1.428868 3 H s 20 -1.428868 4 H s - 9 -1.302299 1 C pz 5 0.848633 1 C pz - 17 -0.709544 3 H s 19 0.709544 4 H s - 11 0.205083 1 C d -1 - - Nuclear repulsion energy = 28.9571188277223 - Bq nuclear interaction energy = 0.00000000000000 - - center of mass - -------------- - x = -0.60907836 y = -0.18876579 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 31.653224981031 -27.625349348464 0.000000002548 - -27.625349348464 49.691704477197 0.000000001090 - 0.000000002548 0.000000001090 70.011801300577 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -8.000000 -8.000000 16.000000 - - 1 1 0 0 0.234690 5.473170 5.473170 -10.711649 - 1 0 1 0 0.150075 1.915058 1.915058 -3.680041 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -8.912257 -22.335791 -22.335791 35.759324 - 2 1 1 0 0.813622 -9.016201 -9.016201 18.846024 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.211721 -13.892630 -13.892630 18.573538 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.854082 -7.738325 -7.738325 5.622567 - - - Parallel integral file used 4 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - qmmm of ethane with halogen links - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C -1.591389 -0.911215 0.000000 0.004311 -0.025222 0.000000 - 2 H -3.363769 0.287883 0.000000 -0.013079 0.012501 0.000000 - 3 H -1.596082 -2.104147 1.676688 0.002467 0.004829 -0.005074 - 4 H -1.596082 -2.104147 -1.676688 0.002467 0.004829 0.005074 - 5 F_L 0.770373 0.815380 0.000000 0.003835 0.003064 0.000000 + 1 C -0.926371 -1.077266 0.000259 0.277559 0.176623 0.000089 + 2 H -3.701692 0.491765 0.000016 -0.031620 0.020324 -0.000010 + 3 H -1.656455 -2.081053 1.660849 -0.020004 0.007814 -0.010863 + 4 H -1.656343 -2.080997 -1.660864 -0.020022 0.007784 0.010753 + 5 F_L 0.557413 0.737633 -0.000260 -0.205913 -0.212545 0.000031 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -1602,29 +1353,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 qmmm of ethane with halogen links - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = -0.6694781 Y = -0.2300026 Z = 0.0000000 - - Dipole moment 0.2785709930 A.U. - DMX 0.2346899836 DMXEFC 0.0000000000 - DMY 0.1500746806 DMYEFC 0.0000000000 - DMZ -0.0000000012 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.2785709930 A.U. - - Dipole moment 0.7080621895 Debye(s) - DMX 0.5965269457 DMXEFC 0.0000000000 - DMY 0.3814546725 DMYEFC 0.0000000000 - DMZ -0.0000000030 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.7080621895 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -1637,20 +1365,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -68.484989213 (-.179807E+06 kjoule/mol) - quantum energy adjusted 0.330410787 (0.867494E+03 kjoule/mol) - classical energy 0.000562038 (0.147563E+01 kjoule/mol) - total qmmm energy 0.330972825 (0.868969E+03 kjoule/mol) + quantum energy -68.338856816 (-.179424E+06 kjoule/mol) + quantum energy adjusted 0.476543184 (0.125116E+04 kjoule/mol) + classical energy 0.021450280 (0.563177E+02 kjoule/mol) + total qmmm energy 0.497993464 (0.130748E+04 kjoule/mol) ------------------------------------------------------------------------ - -At iterate 1 f= 3.30973D-01 |proj g|= 2.57359D-02 - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 0.33097282 3.3D-01 0.02574 0.00757 0.03502 0.13771 6.8 - - Total number of active Bq charges 3 frozen_density,esp F F @@ -1661,7 +1381,7 @@ At iterate 1 f= 3.30973D-01 |proj g|= 2.57359D-02 qmmm of ethane with halogen links - Nuclear repulsion energy = 28.9482624450200 + Nuclear repulsion energy = 28.9571132063498 Bq nuclear interaction energy = 0.00000000000000 Caching 1-el integrals @@ -1729,35 +1449,35 @@ At iterate 1 f= 3.30973D-01 |proj g|= 2.57359D-02 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Nuclear repulsion energy = 28.9482624450200 + Nuclear repulsion energy = 28.9571132063498 Bq nuclear interaction energy = 0.00000000000000 Loading old vectors from job with title : qmmm of ethane with halogen links - Nuclear repulsion energy = 28.9482624450200 + Nuclear repulsion energy = 28.9571132063498 Bq nuclear interaction energy = 0.00000000000000 - Time after variat. SCF: 6.3 - Time prior to 1st pass: 6.3 + Time after variat. SCF: 14.2 + Time prior to 1st pass: 14.2 - #quartets = 1.453D+04 #integrals = 1.320D+05 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 9645 + Max. records in memory = 3 Max. records in file = 20840 No. of bits per label = 8 No. of bits per value = 64 + #quartets = 1.453D+04 #integrals = 1.796D+05 #direct = 0.0% #cached =100.0% + + File balance: exchanges= 0 moved= 0 time= 0.0 - Nuclear repulsion energy = 28.9482624450200 + Nuclear repulsion energy = 28.9571132063498 Bq nuclear interaction energy = 0.00000000000000 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 51443 + Max. records in memory = 11 Max. recs in file = 111143 Memory utilization after 1st SCF pass: @@ -1766,30 +1486,445 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -68.4855090535 -9.74D+01 9.21D-04 6.36D-04 6.6 - Nuclear repulsion energy = 28.9482624450200 + d= 0,ls=0.0,diis 1 -68.3314667801 -9.73D+01 2.89D-02 9.41D-01 14.5 + Nuclear repulsion energy = 28.9571132063498 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 2 -68.4856444117 -1.35D-04 1.86D-04 5.25D-05 6.7 - Nuclear repulsion energy = 28.9482624450200 + d= 0,ls=0.0,diis 2 -68.4751199295 -1.44D-01 9.30D-03 1.05D-01 14.7 + Nuclear repulsion energy = 28.9571132063498 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 3 -68.4856456355 -1.22D-06 1.21D-04 4.39D-05 6.9 - Nuclear repulsion energy = 28.9482624450200 + d= 0,ls=0.0,diis 3 -68.4719909328 3.13D-03 5.58D-03 1.27D-01 14.8 + Nuclear repulsion energy = 28.9571132063498 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 4 -68.4856502596 -4.62D-06 3.92D-05 4.13D-06 7.0 - Nuclear repulsion energy = 28.9482624450200 + d= 0,ls=0.0,diis 4 -68.4847266119 -1.27D-02 8.29D-04 2.05D-03 15.0 + Nuclear repulsion energy = 28.9571132063498 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 5 -68.4856507166 -4.57D-07 7.46D-06 1.53D-07 7.2 - Nuclear repulsion energy = 28.9482624450200 + d= 0,ls=0.0,diis 5 -68.4849771445 -2.51D-04 3.12D-04 7.91D-05 15.1 + Nuclear repulsion energy = 28.9571132063498 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.0,diis 6 -68.4849879680 -1.08D-05 8.23D-05 8.14D-06 15.3 + Nuclear repulsion energy = 28.9571132063498 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.0,diis 7 -68.4849891161 -1.15D-06 1.80D-05 1.98D-07 15.4 + Nuclear repulsion energy = 28.9571132063498 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.0,diis 8 -68.4849891537 -3.77D-08 2.15D-06 6.65D-09 15.6 + Nuclear repulsion energy = 28.9571132063498 Bq nuclear interaction energy = 0.00000000000000 - Total DFT energy = -68.485650716593 - One electron energy = -154.933051248832 - Coulomb energy = 68.634754318120 - Exchange-Corr. energy = -11.135616230901 - Nuclear repulsion energy = 28.948262445020 + Total DFT energy = -68.484989153736 + One electron energy = -154.953558016103 + Coulomb energy = 68.649312309498 + Exchange-Corr. energy = -11.137856653481 + Nuclear repulsion energy = 28.957113206350 - Numeric. integr. density = 15.999999779589 + Numeric. integr. density = 15.999999095114 + + Total iterative time = 1.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.018251D+01 + MO Center= -8.4D-01, -4.8D-01, 2.4D-05, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.995161 1 C s + + Vector 2 Occ=2.000000D+00 E=-4.181538D+00 + MO Center= 4.1D-01, 4.3D-01, -2.4D-05, r^2= 1.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.912002 5 F s 21 -0.418651 5 F s + 26 0.170460 5 F s + + Vector 3 Occ=2.000000D+00 E=-6.805571D-01 + MO Center= -8.5D-01, -5.1D-01, 2.5D-05, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.387014 1 C s 6 -0.349748 1 C s + 1 0.197989 1 C s + + Vector 4 Occ=2.000000D+00 E=-4.041881D-01 + MO Center= -6.9D-01, -6.2D-01, 3.4D-04, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.427051 1 C pz 17 -0.214915 3 H s + 19 0.214697 4 H s 9 -0.200193 1 C pz + 29 -0.192418 5 F pz 18 -0.176618 3 H s + 20 0.176452 4 H s + + Vector 5 Occ=2.000000D+00 E=-3.982811D-01 + MO Center= -8.8D-01, -2.9D-01, -3.0D-04, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.377800 1 C py 15 -0.226054 2 H s + 16 -0.193147 2 H s 8 -0.184297 1 C py + 3 0.182630 1 C px 27 0.177821 5 F px + + Vector 6 Occ=2.000000D+00 E=-3.863295D-01 + MO Center= -4.0D-01, -8.7D-02, -3.1D-05, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.361248 1 C px 27 0.295868 5 F px + 28 0.267588 5 F py 23 0.232583 5 F px + 24 0.208083 5 F py 7 -0.182238 1 C px + 4 -0.171935 1 C py + + Vector 7 Occ=2.000000D+00 E=-2.399992D-01 + MO Center= 2.2D-01, 2.3D-01, 1.2D-04, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.644717 5 F pz 25 0.434085 5 F pz + 18 -0.180140 3 H s 20 0.179867 4 H s + 5 -0.159975 1 C pz + + Vector 8 Occ=2.000000D+00 E=-2.390464D-01 + MO Center= 1.3D-01, 3.2D-01, -1.7D-04, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.516123 5 F py 27 -0.381196 5 F px + 24 0.347259 5 F py 23 -0.256170 5 F px + 16 -0.214806 2 H s 15 -0.151153 2 H s + + Vector 9 Occ=0.000000D+00 E=-2.579011D-02 + MO Center= 2.0D-01, 2.8D-01, -1.6D-05, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.544159 5 F px 7 0.524469 1 C px + 28 0.399007 5 F py 8 0.384525 1 C py + 6 0.383985 1 C s 22 -0.332242 5 F s + 3 0.226474 1 C px 23 0.215346 5 F px + 26 0.203480 5 F s 4 0.165000 1 C py + + Vector 10 Occ=0.000000D+00 E= 1.327804D-01 + MO Center= -1.3D+00, -6.2D-01, -5.2D-05, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.253661 1 C s 16 -1.239281 2 H s + 20 -1.089145 4 H s 18 -1.089072 3 H s + 7 -0.488764 1 C px 8 -0.236581 1 C py + 2 0.198435 1 C s + + Vector 11 Occ=0.000000D+00 E= 1.855138D-01 + MO Center= -1.3D+00, -4.1D-01, -6.1D-04, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.540341 2 H s 8 1.063406 1 C py + 20 0.989070 4 H s 18 0.987366 3 H s + 7 -0.694788 1 C px 4 0.361499 1 C py + 6 -0.315284 1 C s 3 -0.253573 1 C px + 28 -0.165194 5 F py + + Vector 12 Occ=0.000000D+00 E= 1.938376D-01 + MO Center= -8.4D-01, -1.1D+00, 7.1D-04, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.545637 3 H s 20 1.544303 4 H s + 9 1.323920 1 C pz 5 0.437680 1 C pz + 29 -0.195718 5 F pz + + Vector 13 Occ=0.000000D+00 E= 5.268073D-01 + MO Center= -5.6D-01, -2.7D-01, -3.1D-06, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.802742 1 C px 7 0.801036 1 C px + 8 0.629766 1 C py 4 -0.605743 1 C py + 2 -0.440054 1 C s 6 0.421832 1 C s + 23 -0.187294 5 F px 22 -0.155747 5 F s + + Vector 14 Occ=0.000000D+00 E= 5.777380D-01 + MO Center= -6.1D-01, -3.6D-01, 3.5D-05, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.516328 5 F s 8 1.033486 1 C py + 22 0.710545 5 F s 7 0.572226 1 C px + 6 -0.522869 1 C s 2 0.368151 1 C s + 19 0.322072 4 H s 17 0.321456 3 H s + 20 0.222385 4 H s 18 0.222014 3 H s + + Vector 15 Occ=0.000000D+00 E= 5.794581D-01 + MO Center= -9.0D-01, -2.5D-01, 2.8D-05, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.662371 1 C pz 5 -0.739311 1 C pz + 17 -0.405712 3 H s 19 0.405204 4 H s + 18 -0.347877 3 H s 20 0.347454 4 H s + 29 -0.231806 5 F pz + + Vector 16 Occ=0.000000D+00 E= 5.894426D-01 + MO Center= -6.5D-01, -5.8D-01, 3.6D-05, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.187438 1 C px 8 -1.058095 1 C py + 4 0.565173 1 C py 15 0.518387 2 H s + 26 -0.478643 5 F s 3 -0.471704 1 C px + 16 0.348831 2 H s 22 0.217204 5 F s + 28 0.211807 5 F py 18 -0.156586 3 H s + + Vector 17 Occ=0.000000D+00 E= 8.680107D-01 + MO Center= -1.5D+00, -9.5D-02, -1.3D-04, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.775216 2 H s 15 -0.937804 2 H s + 8 -0.925359 1 C py 7 0.820888 1 C px + 4 0.598609 1 C py 20 -0.594448 4 H s + 18 -0.593693 3 H s 3 -0.527011 1 C px + 6 -0.411977 1 C s 19 0.269220 4 H s + + Vector 18 Occ=0.000000D+00 E= 8.904006D-01 + MO Center= -8.3D-01, -9.5D-01, -1.8D-04, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.428960 4 H s 18 -1.428778 3 H s + 9 1.302300 1 C pz 5 -0.848635 1 C pz + 19 -0.709611 4 H s 17 0.709476 3 H s + 11 -0.205084 1 C d -1 + + Nuclear repulsion energy = 28.9571132063498 + Bq nuclear interaction energy = 0.00000000000000 + + center of mass + -------------- + x = -0.60907931 y = -0.18876676 z = -0.00000004 + + moments of inertia (a.u.) + ------------------ + 31.653254860287 -27.625386483640 0.001299684849 + -27.625386483640 49.691740915764 0.000932936363 + 0.001299684849 0.000932936363 70.011870913772 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -8.000000 -8.000000 16.000000 + + 1 1 0 0 0.234688 5.473174 5.473174 -10.711661 + 1 0 1 0 0.150073 1.915063 1.915063 -3.680053 + 1 0 0 1 -0.000009 0.000018 0.000018 -0.000045 + + 2 2 0 0 -8.912255 -22.335804 -22.335804 35.759353 + 2 1 1 0 0.813620 -9.016215 -9.016215 18.846049 + 2 1 0 1 -0.000070 0.000316 0.000316 -0.000702 + 2 0 2 0 -9.211718 -13.892636 -13.892636 18.573555 + 2 0 1 1 -0.000091 0.000208 0.000208 -0.000508 + 2 0 0 2 -9.854076 -7.738321 -7.738321 5.622566 + + + Parallel integral file used 7 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + qmmm of ethane with halogen links + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C -1.591391 -0.911217 0.000044 0.004310 -0.025224 0.000027 + 2 H -3.363768 0.287883 0.000003 -0.013079 0.012501 -0.000002 + 3 H -1.596090 -2.104151 1.676687 0.002466 0.004834 -0.005085 + 4 H -1.596071 -2.104142 -1.676689 0.002468 0.004824 0.005064 + 5 F_L 0.770373 0.815380 -0.000045 0.003836 0.003064 -0.000004 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.21 | + ---------------------------------------- + | WALL | 0.01 | 0.21 | + ---------------------------------------- + Bq nuclear interaction energy = 0.00000000000000 + Calculating forces on classical charges + --------------------------------------- + Total number of charges 3 + NWChem Property Module + ---------------------- + + + qmmm of ethane with halogen links + + + -------------- + Electric field + -------------- + + 1 a.u. = 0.171524 10**(-8) dyn/esu + + Atom X Y Z Electric field (a.u.) + X Y Z Field + ------------------------------------------------------------------------------------------------ +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -68.484989154 (-.179807E+06 kjoule/mol) + quantum energy adjusted 0.330410846 (0.867494E+03 kjoule/mol) + classical energy 0.000562043 (0.147564E+01 kjoule/mol) + total qmmm energy 0.330972889 (0.868969E+03 kjoule/mol) +------------------------------------------------------------------------ + + +At iterate 1 f= 3.30973D-01 |proj g|= 2.57373D-02 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 0.33097289 3.3D-01 0.02574 0.00757 0.03502 0.13771 16.5 + + + Total number of active Bq charges 3 + frozen_density,esp F F + + NWChem DFT Module + ----------------- + + + qmmm of ethane with halogen links + + + Nuclear repulsion energy = 28.9482645655464 + Bq nuclear interaction energy = 0.00000000000000 + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 34 + number of shells: 18 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 6.0 434 + H 0.35 45 7.0 434 + F_L 0.50 49 7.0 434 + Grid pruning is: on + Number of quadrature shells: 233 + 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 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Nuclear repulsion energy = 28.9482645655464 + Bq nuclear interaction energy = 0.00000000000000 + + Loading old vectors from job with title : + +qmmm of ethane with halogen links + + Nuclear repulsion energy = 28.9482645655464 + Bq nuclear interaction energy = 0.00000000000000 + Time after variat. SCF: 16.1 + Time prior to 1st pass: 16.1 + + #quartets = 1.453D+04 #integrals = 1.768D+05 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 20840 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Nuclear repulsion energy = 28.9482645655464 + Bq nuclear interaction energy = 0.00000000000000 + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 111143 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 0 + Stack Space remaining (MW): 26.21 26210834 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -68.4855090346 -9.74D+01 9.21D-04 6.36D-04 16.4 + Nuclear repulsion energy = 28.9482645655464 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.0,diis 2 -68.4856443975 -1.35D-04 1.86D-04 5.25D-05 16.6 + Nuclear repulsion energy = 28.9482645655464 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.0,diis 3 -68.4856456207 -1.22D-06 1.21D-04 4.39D-05 16.7 + Nuclear repulsion energy = 28.9482645655464 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.0,diis 4 -68.4856502470 -4.63D-06 3.92D-05 4.13D-06 16.9 + Nuclear repulsion energy = 28.9482645655464 + Bq nuclear interaction energy = 0.00000000000000 + d= 0,ls=0.0,diis 5 -68.4856507040 -4.57D-07 7.46D-06 1.53D-07 17.0 + Nuclear repulsion energy = 28.9482645655464 + Bq nuclear interaction energy = 0.00000000000000 + + + Total DFT energy = -68.485650703986 + One electron energy = -154.933055922298 + Coulomb energy = 68.634757214503 + Exchange-Corr. energy = -11.135616561738 + Nuclear repulsion energy = 28.948264565546 + + Numeric. integr. density = 15.999999779578 Total iterative time = 0.9s @@ -1799,172 +1934,172 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.018301D+01 - MO Center= -8.4D-01, -4.7D-01, 8.3D-11, r^2= 2.8D-02 + MO Center= -8.4D-01, -4.7D-01, 8.6D-06, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.995162 1 C s + 1 0.995162 1 C s Vector 2 Occ=2.000000D+00 E=-4.182680D+00 - MO Center= 4.1D-01, 4.3D-01, -9.7D-11, r^2= 1.2D-01 + MO Center= 4.1D-01, 4.3D-01, -9.0D-06, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.912023 5 F s 21 0.418653 5 F s 26 -0.170540 5 F s - Vector 3 Occ=2.000000D+00 E=-6.801033D-01 - MO Center= -8.6D-01, -5.0D-01, -3.7D-11, r^2= 1.0D+00 + Vector 3 Occ=2.000000D+00 E=-6.801034D-01 + MO Center= -8.6D-01, -5.0D-01, 3.9D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.386780 1 C s 6 0.350662 1 C s 1 -0.197907 1 C s - Vector 4 Occ=2.000000D+00 E=-4.005034D-01 - MO Center= -6.8D-01, -6.0D-01, 2.5D-08, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-4.005036D-01 + MO Center= -6.8D-01, -6.0D-01, 2.4D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.423418 1 C pz 17 0.212338 3 H s - 19 -0.212338 4 H s 9 0.203022 1 C pz - 29 0.199837 5 F pz 18 0.177028 3 H s - 20 -0.177028 4 H s + 5 -0.423418 1 C pz 17 -0.212410 3 H s + 19 0.212267 4 H s 9 -0.203022 1 C pz + 29 -0.199837 5 F pz 18 -0.177086 3 H s + 20 0.176970 4 H s Vector 5 Occ=2.000000D+00 E=-3.999327D-01 - MO Center= -9.2D-01, -2.7D-01, -2.4D-08, r^2= 1.5D+00 + MO Center= -9.2D-01, -2.7D-01, -2.0D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.348455 1 C py 15 -0.242569 2 H s - 3 0.237108 1 C px 16 -0.202948 2 H s - 8 -0.168982 1 C py 28 -0.154473 5 F py + 4 0.348455 1 C py 15 0.242569 2 H s + 3 -0.237108 1 C px 16 0.202948 2 H s + 8 0.168982 1 C py 28 0.154472 5 F py - Vector 6 Occ=2.000000D+00 E=-3.883291D-01 - MO Center= -3.5D-01, -1.1D-01, -1.6D-09, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.883289D-01 + MO Center= -3.5D-01, -1.1D-01, -2.3D-05, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.331073 1 C px 27 -0.324332 5 F px - 23 -0.254413 5 F px 28 -0.239362 5 F py - 4 0.225036 1 C py 24 -0.187404 5 F py - 7 0.164555 1 C px + 3 -0.331074 1 C px 27 0.324332 5 F px + 23 0.254413 5 F px 28 0.239362 5 F py + 4 -0.225035 1 C py 24 0.187404 5 F py + 7 -0.164556 1 C px - Vector 7 Occ=2.000000D+00 E=-2.403447D-01 - MO Center= 1.4D-01, 3.1D-01, 1.8D-09, r^2= 1.3D+00 + Vector 7 Occ=2.000000D+00 E=-2.403446D-01 + MO Center= 1.4D-01, 3.1D-01, 1.3D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 -0.522544 5 F py 27 0.372257 5 F px - 24 -0.351961 5 F py 23 0.250607 5 F px - 16 0.214236 2 H s + 24 -0.351960 5 F py 23 0.250607 5 F px + 16 0.214235 2 H s - Vector 8 Occ=2.000000D+00 E=-2.400133D-01 - MO Center= 2.2D-01, 2.2D-01, -1.2D-09, r^2= 1.2D+00 + Vector 8 Occ=2.000000D+00 E=-2.400132D-01 + MO Center= 2.2D-01, 2.2D-01, -1.4D-04, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.642322 5 F pz 25 0.432365 5 F pz - 20 0.182733 4 H s 18 -0.182733 3 H s - 5 -0.163146 1 C pz + 29 -0.642322 5 F pz 25 -0.432365 5 F pz + 20 -0.182849 4 H s 18 0.182616 3 H s + 5 0.163146 1 C pz - Vector 9 Occ=0.000000D+00 E=-2.636391D-02 - MO Center= 2.1D-01, 2.8D-01, -1.0D-09, r^2= 1.9D+00 + Vector 9 Occ=0.000000D+00 E=-2.636382D-02 + MO Center= 2.1D-01, 2.8D-01, -5.9D-06, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.549951 5 F px 7 -0.525803 1 C px - 28 -0.391926 5 F py 6 -0.389390 1 C s - 8 -0.381524 1 C py 22 0.332830 5 F s - 3 -0.224577 1 C px 23 -0.217743 5 F px - 26 -0.203168 5 F s 4 -0.165070 1 C py + 27 0.549951 5 F px 7 0.525803 1 C px + 28 0.391926 5 F py 6 0.389390 1 C s + 8 0.381524 1 C py 22 -0.332830 5 F s + 3 0.224578 1 C px 23 0.217743 5 F px + 26 0.203168 5 F s 4 0.165070 1 C py Vector 10 Occ=0.000000D+00 E= 1.328523D-01 - MO Center= -1.2D+00, -6.9D-01, -3.9D-09, r^2= 3.4D+00 + MO Center= -1.2D+00, -6.9D-01, 5.0D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.261063 1 C s 16 -1.183584 2 H s - 20 -1.125598 4 H s 18 -1.125598 3 H s - 7 -0.462984 1 C px 8 -0.299941 1 C py + 6 2.261064 1 C s 16 -1.183585 2 H s + 18 -1.125599 3 H s 20 -1.125597 4 H s + 7 -0.462983 1 C px 8 -0.299939 1 C py 2 0.198724 1 C s Vector 11 Occ=0.000000D+00 E= 1.882613D-01 - MO Center= -1.4D+00, -3.4D-01, -1.3D-07, r^2= 2.8D+00 + MO Center= -1.4D+00, -3.4D-01, -2.5D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.655748 2 H s 8 -1.051262 1 C py - 20 -0.914096 4 H s 18 -0.914095 3 H s - 7 0.740758 1 C px 4 -0.360640 1 C py + 16 1.655747 2 H s 8 -1.051263 1 C py + 20 -0.914485 4 H s 18 -0.913710 3 H s + 7 0.740757 1 C px 4 -0.360640 1 C py 3 0.258905 1 C px 28 0.167589 5 F py - Vector 12 Occ=0.000000D+00 E= 1.902405D-01 - MO Center= -8.4D-01, -1.1D+00, 1.3D-07, r^2= 2.8D+00 + Vector 12 Occ=0.000000D+00 E= 1.902406D-01 + MO Center= -8.4D-01, -1.1D+00, 2.6D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -1.505415 3 H s 20 1.505414 4 H s - 9 1.294665 1 C pz 5 0.440112 1 C pz - 29 -0.197226 5 F pz + 18 1.505652 3 H s 20 -1.505181 4 H s + 9 -1.294666 1 C pz 5 -0.440112 1 C pz + 29 0.197226 5 F pz Vector 13 Occ=0.000000D+00 E= 5.268338D-01 - MO Center= -5.6D-01, -2.6D-01, -3.0D-10, r^2= 1.6D+00 + MO Center= -5.6D-01, -2.6D-01, 9.6D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.832615 1 C px 3 0.813125 1 C px - 8 -0.604215 1 C py 4 0.590849 1 C py - 2 0.442119 1 C s 6 -0.421130 1 C s - 23 0.189790 5 F px + 7 0.832614 1 C px 3 -0.813125 1 C px + 8 0.604215 1 C py 4 -0.590849 1 C py + 2 -0.442119 1 C s 6 0.421130 1 C s + 23 -0.189790 5 F px - Vector 14 Occ=0.000000D+00 E= 5.812527D-01 - MO Center= -9.0D-01, -2.5D-01, 2.8D-07, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 5.812526D-01 + MO Center= -9.0D-01, -2.5D-01, 1.3D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.630871 1 C pz 5 0.748558 1 C pz - 19 -0.404863 4 H s 17 0.404859 3 H s - 20 -0.316588 4 H s 18 0.316586 3 H s - 29 0.228452 5 F pz + 9 1.630413 1 C pz 5 -0.748347 1 C pz + 19 0.412179 4 H s 17 -0.397315 3 H s + 20 0.321351 4 H s 18 -0.311647 3 H s + 29 -0.228388 5 F pz - Vector 15 Occ=0.000000D+00 E= 5.813450D-01 - MO Center= -6.0D-01, -3.3D-01, -2.9D-07, r^2= 2.4D+00 + Vector 15 Occ=0.000000D+00 E= 5.813446D-01 + MO Center= -6.0D-01, -3.3D-01, -1.2D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.546980 5 F s 8 -0.986539 1 C py - 22 -0.723146 5 F s 7 -0.629632 1 C px - 6 0.498082 1 C s 2 -0.365374 1 C s - 17 -0.313119 3 H s 19 -0.313115 4 H s - 18 -0.204305 3 H s 20 -0.204302 4 H s + 26 -1.546547 5 F s 8 0.986251 1 C py + 22 0.722944 5 F s 7 0.629464 1 C px + 6 -0.497944 1 C s 2 0.365273 1 C s + 17 0.322628 3 H s 19 0.303428 4 H s + 18 0.211774 3 H s 20 0.196714 4 H s Vector 16 Occ=0.000000D+00 E= 5.878823D-01 - MO Center= -6.6D-01, -5.5D-01, 7.5D-09, r^2= 2.1D+00 + MO Center= -6.6D-01, -5.5D-01, -1.5D-05, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.166954 1 C px 8 1.117493 1 C py - 4 -0.583039 1 C py 15 -0.520741 2 H s - 3 0.443435 1 C px 26 0.416793 5 F s - 16 -0.388907 2 H s 28 -0.211974 5 F py - 22 -0.191945 5 F s 20 0.157451 4 H s + 7 1.166949 1 C px 8 -1.117502 1 C py + 4 0.583040 1 C py 15 0.520740 2 H s + 3 -0.443436 1 C px 26 -0.416780 5 F s + 16 0.388907 2 H s 28 0.211974 5 F py + 22 0.191939 5 F s 18 -0.157472 3 H s - Vector 17 Occ=0.000000D+00 E= 8.752830D-01 - MO Center= -1.4D+00, -2.0D-01, -1.1D-08, r^2= 1.9D+00 + Vector 17 Occ=0.000000D+00 E= 8.752831D-01 + MO Center= -1.4D+00, -2.0D-01, -2.3D-05, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.710665 2 H s 8 -0.995504 1 C py - 15 -0.887144 2 H s 7 0.795735 1 C px - 20 -0.721076 4 H s 18 -0.721076 3 H s - 4 0.641996 1 C py 3 -0.514457 1 C px - 19 0.338183 4 H s 17 0.338183 3 H s + 16 1.710667 2 H s 8 -0.995503 1 C py + 15 -0.887145 2 H s 7 0.795736 1 C px + 20 -0.721133 4 H s 18 -0.721013 3 H s + 4 0.641995 1 C py 3 -0.514457 1 C px + 19 0.338212 4 H s 17 0.338151 3 H s - Vector 18 Occ=0.000000D+00 E= 8.813680D-01 - MO Center= -8.4D-01, -9.6D-01, 5.1D-09, r^2= 2.0D+00 + Vector 18 Occ=0.000000D+00 E= 8.813685D-01 + MO Center= -8.4D-01, -9.6D-01, 4.6D-05, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -1.421135 3 H s 20 1.421135 4 H s - 9 1.286920 1 C pz 5 -0.835743 1 C pz - 17 0.710230 3 H s 19 -0.710230 4 H s - 11 -0.202632 1 C d -1 + 18 1.421167 3 H s 20 -1.421103 4 H s + 9 -1.286921 1 C pz 5 0.835743 1 C pz + 17 -0.710258 3 H s 19 0.710203 4 H s + 11 0.202633 1 C d -1 - Nuclear repulsion energy = 28.9482624450200 + Nuclear repulsion energy = 28.9482645655464 Bq nuclear interaction energy = 0.00000000000000 center of mass -------------- - x = -0.60536322 y = -0.17904411 z = 0.00000000 + x = -0.60536384 y = -0.17904480 z = 0.00000051 moments of inertia (a.u.) ------------------ - 31.283546473152 -27.538781240213 0.000000005192 - -27.538781240213 50.092427300728 0.000000002275 - 0.000000005192 0.000000002275 69.976381869979 + 31.283552022772 -27.538778931071 0.000535033819 + -27.538778931071 50.092415959757 0.000403713943 + 0.000535033819 0.000403713943 69.976374047949 Multipole analysis of the density --------------------------------- @@ -1973,19 +2108,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 0.235966 5.442012 5.442012 -10.648058 - 1 0 1 0 0.157363 1.858622 1.858622 -3.559880 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.235966 5.442016 5.442016 -10.648067 + 1 0 1 0 0.157363 1.858626 1.858626 -3.559889 + 1 0 0 1 -0.000008 -0.000005 -0.000005 0.000001 - 2 2 0 0 -8.853158 -22.361664 -22.361664 35.870170 - 2 1 1 0 0.803517 -8.976597 -8.976597 18.756710 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.249390 -13.794734 -13.794734 18.340077 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.889958 -7.772750 -7.772750 5.655541 + 2 2 0 0 -8.853160 -22.361665 -22.361665 35.870169 + 2 1 1 0 0.803516 -8.976598 -8.976598 18.756712 + 2 1 0 1 -0.000025 0.000149 0.000149 -0.000322 + 2 0 2 0 -9.249389 -13.794734 -13.794734 18.340080 + 2 0 1 1 -0.000025 0.000113 0.000113 -0.000250 + 2 0 0 2 -9.889955 -7.772749 -7.772749 5.655542 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 7 records with 0 large values @@ -2006,18 +2141,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -1.594138 -0.886956 0.000000 -0.002137 -0.008800 0.000000 - 2 H -3.352490 0.276258 0.000000 -0.006759 0.006393 0.000000 - 3 H -1.598957 -2.109048 1.681598 0.002323 0.000172 -0.000230 - 4 H -1.598957 -2.109048 -1.681598 0.002323 0.000172 0.000230 - 5 F_L 0.781025 0.814813 0.000000 0.004249 0.002064 0.000000 + 1 C -1.594139 -0.886957 0.000016 -0.002137 -0.008801 0.000003 + 2 H -3.352490 0.276259 0.000005 -0.006759 0.006393 -0.000001 + 3 H -1.598965 -2.109057 1.681606 0.002323 0.000171 -0.000230 + 4 H -1.598948 -2.109038 -1.681589 0.002324 0.000173 0.000229 + 5 F_L 0.781024 0.814813 -0.000017 0.004249 0.002064 -0.000002 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.22 | + | CPU | 0.01 | 0.21 | ---------------------------------------- - | WALL | 0.01 | 0.22 | + | WALL | 0.01 | 0.21 | ---------------------------------------- Bq nuclear interaction energy = 0.00000000000000 Calculating forces on classical charges @@ -2030,29 +2165,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 qmmm of ethane with halogen links - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = -0.6655036 Y = -0.2224925 Z = 0.0000000 - - Dipole moment 0.2836252104 A.U. - DMX 0.2359662308 DMXEFC 0.0000000000 - DMY 0.1573632673 DMYEFC 0.0000000000 - DMZ -0.0000000030 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.2836252104 A.U. - - Dipole moment 0.7209088258 Debye(s) - DMX 0.5997708671 DMXEFC 0.0000000000 - DMY 0.3999805522 DMYEFC 0.0000000000 - DMZ -0.0000000075 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.7209088258 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -2065,18 +2177,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -68.485650717 (-.179809E+06 kjoule/mol) - quantum energy adjusted 0.329749283 (0.865757E+03 kjoule/mol) - classical energy 0.000349700 (0.918137E+00 kjoule/mol) - total qmmm energy 0.330098983 (0.866675E+03 kjoule/mol) + quantum energy -68.485650704 (-.179809E+06 kjoule/mol) + quantum energy adjusted 0.329749296 (0.865757E+03 kjoule/mol) + classical energy 0.000349710 (0.918164E+00 kjoule/mol) + total qmmm energy 0.330099006 (0.866675E+03 kjoule/mol) ------------------------------------------------------------------------ -At iterate 2 f= 3.30099D-01 |proj g|= 8.52980D-03 +At iterate 2 f= 3.30099D-01 |proj g|= 8.53041D-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 0.33009898 -8.7D-04 0.00853 0.00313 0.00703 0.02426 8.8 +@ 2 0.33009901 -8.7D-04 0.00853 0.00313 0.00703 0.02426 18.1 Total number of active Bq charges 3 @@ -2089,7 +2201,7 @@ At iterate 2 f= 3.30099D-01 |proj g|= 8.52980D-03 qmmm of ethane with halogen links - Nuclear repulsion energy = 28.9663378504704 + Nuclear repulsion energy = 28.9663388503408 Bq nuclear interaction energy = 0.00000000000000 Caching 1-el integrals @@ -2157,35 +2269,35 @@ At iterate 2 f= 3.30099D-01 |proj g|= 8.52980D-03 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Nuclear repulsion energy = 28.9663378504704 + Nuclear repulsion energy = 28.9663388503408 Bq nuclear interaction energy = 0.00000000000000 Loading old vectors from job with title : qmmm of ethane with halogen links - Nuclear repulsion energy = 28.9663378504704 + Nuclear repulsion energy = 28.9663388503408 Bq nuclear interaction energy = 0.00000000000000 - Time after variat. SCF: 7.9 - Time prior to 1st pass: 7.9 + Time after variat. SCF: 17.6 + Time prior to 1st pass: 17.6 - #quartets = 1.453D+04 #integrals = 1.320D+05 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 9645 + Max. records in memory = 3 Max. records in file = 20840 No. of bits per label = 8 No. of bits per value = 64 + #quartets = 1.453D+04 #integrals = 1.739D+05 #direct = 0.0% #cached =100.0% + + File balance: exchanges= 0 moved= 0 time= 0.0 - Nuclear repulsion energy = 28.9663378504704 + Nuclear repulsion energy = 28.9663388503408 Bq nuclear interaction energy = 0.00000000000000 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 51443 + Max. records in memory = 11 Max. recs in file = 111143 Memory utilization after 1st SCF pass: @@ -2194,32 +2306,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -68.4857742399 -9.75D+01 5.06D-04 2.36D-04 8.1 - Nuclear repulsion energy = 28.9663378504704 + d= 0,ls=0.0,diis 1 -68.4857742345 -9.75D+01 5.06D-04 2.36D-04 17.9 + Nuclear repulsion energy = 28.9663388503408 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 2 -68.4858188860 -4.46D-05 9.13D-05 1.60D-05 8.3 - Nuclear repulsion energy = 28.9663378504704 + d= 0,ls=0.0,diis 2 -68.4858188852 -4.47D-05 9.13D-05 1.60D-05 18.0 + Nuclear repulsion energy = 28.9663388503408 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 3 -68.4858193974 -5.11D-07 6.05D-05 1.07D-05 8.4 - Nuclear repulsion energy = 28.9663378504704 + d= 0,ls=0.0,diis 3 -68.4858193966 -5.11D-07 6.05D-05 1.07D-05 18.2 + Nuclear repulsion energy = 28.9663388503408 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 4 -68.4858204037 -1.01D-06 2.09D-05 1.38D-06 8.5 - Nuclear repulsion energy = 28.9663378504704 + d= 0,ls=0.0,diis 4 -68.4858204034 -1.01D-06 2.09D-05 1.38D-06 18.3 + Nuclear repulsion energy = 28.9663388503408 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 5 -68.4858205609 -1.57D-07 2.78D-06 3.21D-08 8.6 - Nuclear repulsion energy = 28.9663378504704 + d= 0,ls=0.0,diis 5 -68.4858205607 -1.57D-07 2.78D-06 3.21D-08 18.5 + Nuclear repulsion energy = 28.9663388503408 Bq nuclear interaction energy = 0.00000000000000 - Total DFT energy = -68.485820560908 - One electron energy = -154.962265390716 - Coulomb energy = 68.645834015495 - Exchange-Corr. energy = -11.135727036157 - Nuclear repulsion energy = 28.966337850470 + Total DFT energy = -68.485820560670 + One electron energy = -154.962267419946 + Coulomb energy = 68.645835031197 + Exchange-Corr. energy = -11.135727022262 + Nuclear repulsion energy = 28.966338850341 - Numeric. integr. density = 16.000000101324 + Numeric. integr. density = 16.000000101329 - Total iterative time = 0.7s + Total iterative time = 0.9s @@ -2227,27 +2339,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.018286D+01 - MO Center= -8.4D-01, -4.6D-01, 4.7D-12, r^2= 2.8D-02 + MO Center= -8.4D-01, -4.6D-01, 5.2D-06, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.995161 1 C s Vector 2 Occ=2.000000D+00 E=-4.184067D+00 - MO Center= 4.2D-01, 4.3D-01, -3.3D-10, r^2= 1.2D-01 + MO Center= 4.2D-01, 4.3D-01, -3.8D-06, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.912061 5 F s 21 0.418656 5 F s - 26 -0.170689 5 F s + 22 -0.912061 5 F s 21 -0.418656 5 F s + 26 0.170689 5 F s Vector 3 Occ=2.000000D+00 E=-6.802377D-01 - MO Center= -8.6D-01, -4.8D-01, -2.2D-10, r^2= 1.0D+00 + MO Center= -8.6D-01, -4.8D-01, 1.1D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.386578 1 C s 6 0.350692 1 C s - 1 -0.197891 1 C s + 2 -0.386578 1 C s 6 -0.350692 1 C s + 1 0.197891 1 C s Vector 4 Occ=2.000000D+00 E=-4.005128D-01 - MO Center= -9.2D-01, -2.6D-01, -4.3D-08, r^2= 1.4D+00 + MO Center= -9.2D-01, -2.6D-01, -6.5D-05, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.328797 1 C py 3 -0.264889 1 C px @@ -2255,16 +2367,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.175373 5 F py 8 0.159048 1 C py Vector 5 Occ=2.000000D+00 E=-3.985216D-01 - MO Center= -6.7D-01, -5.9D-01, 5.0D-08, r^2= 1.5D+00 + MO Center= -6.7D-01, -5.9D-01, 9.7D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.421317 1 C pz 17 -0.210651 3 H s - 19 0.210651 4 H s 29 -0.205034 5 F pz - 9 -0.204709 1 C pz 18 -0.176828 3 H s - 20 0.176828 4 H s 25 -0.153283 5 F pz + 5 0.421317 1 C pz 17 0.210679 3 H s + 19 -0.210623 4 H s 29 0.205034 5 F pz + 9 0.204709 1 C pz 18 0.176850 3 H s + 20 -0.176805 4 H s 25 0.153283 5 F pz Vector 6 Occ=2.000000D+00 E=-3.905407D-01 - MO Center= -3.4D-01, -1.2D-01, -6.5D-09, r^2= 1.4D+00 + MO Center= -3.4D-01, -1.2D-01, -1.9D-05, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.335081 5 F px 3 -0.310970 1 C px @@ -2273,7 +2385,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.152794 1 C px Vector 7 Occ=2.000000D+00 E=-2.413816D-01 - MO Center= 1.4D-01, 3.1D-01, 6.7D-10, r^2= 1.3D+00 + MO Center= 1.4D-01, 3.1D-01, 2.0D-05, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 -0.523890 5 F py 27 0.368759 5 F px @@ -2281,118 +2393,118 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 0.215359 2 H s Vector 8 Occ=2.000000D+00 E=-2.405553D-01 - MO Center= 2.1D-01, 2.1D-01, 8.1D-10, r^2= 1.3D+00 + MO Center= 2.1D-01, 2.1D-01, -2.4D-05, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.640181 5 F pz 25 0.431079 5 F pz - 18 -0.185714 3 H s 20 0.185714 4 H s - 5 -0.165410 1 C pz + 29 -0.640181 5 F pz 25 -0.431079 5 F pz + 20 -0.185733 4 H s 18 0.185696 3 H s + 5 0.165410 1 C pz - Vector 9 Occ=0.000000D+00 E=-2.706012D-02 - MO Center= 2.1D-01, 2.9D-01, -2.0D-09, r^2= 1.8D+00 + Vector 9 Occ=0.000000D+00 E=-2.706009D-02 + MO Center= 2.1D-01, 2.9D-01, -2.2D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.552098 5 F px 7 -0.526506 1 C px - 6 -0.394403 1 C s 28 -0.390067 5 F py - 8 -0.380144 1 C py 22 0.333604 5 F s - 3 -0.222921 1 C px 23 -0.218381 5 F px - 26 -0.202542 5 F s 4 -0.164044 1 C py + 27 0.552098 5 F px 7 0.526506 1 C px + 6 0.394403 1 C s 28 0.390067 5 F py + 8 0.380144 1 C py 22 -0.333604 5 F s + 3 0.222921 1 C px 23 0.218381 5 F px + 26 0.202542 5 F s 4 0.164044 1 C py Vector 10 Occ=0.000000D+00 E= 1.330833D-01 - MO Center= -1.2D+00, -7.2D-01, -4.1D-08, r^2= 3.4D+00 + MO Center= -1.2D+00, -7.2D-01, 1.4D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.265382 1 C s 16 -1.154852 2 H s - 20 -1.145928 4 H s 18 -1.145928 3 H s - 7 -0.458074 1 C px 8 -0.337691 1 C py - 2 0.197611 1 C s + 6 -2.265381 1 C s 16 1.154852 2 H s + 18 1.145935 3 H s 20 1.145921 4 H s + 7 0.458073 1 C px 8 0.337690 1 C py + 2 -0.197611 1 C s - Vector 11 Occ=0.000000D+00 E= 1.888453D-01 - MO Center= -8.4D-01, -1.0D+00, 1.2D-06, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 1.888452D-01 + MO Center= -8.4D-01, -1.0D+00, 1.2D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.485882 3 H s 20 -1.485880 4 H s - 9 -1.278621 1 C pz 5 -0.442058 1 C pz - 29 0.200026 5 F pz + 18 -1.485982 3 H s 20 1.485780 4 H s + 9 1.278621 1 C pz 5 0.442058 1 C pz + 29 -0.200026 5 F pz Vector 12 Occ=0.000000D+00 E= 1.901808D-01 - MO Center= -1.4D+00, -3.0D-01, -1.1D-06, r^2= 2.8D+00 + MO Center= -1.4D+00, -3.0D-01, -1.2D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.718863 2 H s 8 -1.041188 1 C py - 20 -0.871967 4 H s 18 -0.871963 3 H s + 20 -0.872165 4 H s 18 -0.871764 3 H s 7 0.762070 1 C px 4 -0.359575 1 C py 3 0.261072 1 C px 28 0.168614 5 F py - Vector 13 Occ=0.000000D+00 E= 5.269836D-01 - MO Center= -5.6D-01, -2.6D-01, -4.5D-10, r^2= 1.6D+00 + Vector 13 Occ=0.000000D+00 E= 5.269837D-01 + MO Center= -5.6D-01, -2.6D-01, 2.0D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.858704 1 C px 3 -0.817156 1 C px - 8 0.599159 1 C py 4 -0.583028 1 C py - 2 -0.442318 1 C s 6 0.413324 1 C s - 23 -0.189770 5 F px + 7 -0.858705 1 C px 3 0.817156 1 C px + 8 -0.599159 1 C py 4 0.583028 1 C py + 2 0.442318 1 C s 6 -0.413324 1 C s + 23 0.189770 5 F px - Vector 14 Occ=0.000000D+00 E= 5.824707D-01 - MO Center= -8.9D-01, -2.4D-01, -7.0D-08, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 5.824708D-01 + MO Center= -8.9D-01, -2.4D-01, 1.3D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.614978 1 C pz 5 0.752165 1 C pz - 19 -0.405132 4 H s 17 0.405132 3 H s - 20 -0.301253 4 H s 18 0.301253 3 H s - 29 0.227391 5 F pz + 9 1.614978 1 C pz 5 -0.752165 1 C pz + 19 0.405351 4 H s 17 -0.404913 3 H s + 20 0.301410 4 H s 18 -0.301097 3 H s + 29 -0.227391 5 F pz Vector 15 Occ=0.000000D+00 E= 5.852212D-01 - MO Center= -6.0D-01, -4.3D-01, -5.3D-08, r^2= 2.3D+00 + MO Center= -6.0D-01, -4.3D-01, -1.7D-04, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.402453 1 C py 26 -1.164584 5 F s - 22 0.544094 5 F s 4 -0.443777 1 C py - 6 -0.360469 1 C s 17 0.344549 3 H s - 19 0.344549 4 H s 3 0.274529 1 C px - 2 0.265470 1 C s 18 0.249376 3 H s + 8 1.402437 1 C py 26 -1.164616 5 F s + 22 0.544109 5 F s 4 -0.443764 1 C py + 6 -0.360480 1 C s 17 0.344805 3 H s + 19 0.344293 4 H s 3 0.274519 1 C px + 2 0.265478 1 C s 18 0.249573 3 H s - Vector 16 Occ=0.000000D+00 E= 5.866648D-01 - MO Center= -6.3D-01, -4.1D-01, 1.2D-07, r^2= 2.3D+00 + Vector 16 Occ=0.000000D+00 E= 5.866647D-01 + MO Center= -6.3D-01, -4.1D-01, 6.5D-05, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.328001 1 C px 26 -1.123149 5 F s - 22 0.524340 5 F s 15 0.516121 2 H s - 8 -0.504245 1 C py 4 0.426282 1 C py - 16 0.390870 2 H s 6 -0.365007 1 C s - 3 -0.333367 1 C px 2 0.275769 1 C s + 7 -1.328000 1 C px 26 1.123113 5 F s + 22 -0.524323 5 F s 15 -0.516126 2 H s + 8 0.504287 1 C py 4 -0.426295 1 C py + 16 -0.390874 2 H s 6 0.364996 1 C s + 3 0.333375 1 C px 2 -0.275761 1 C s Vector 17 Occ=0.000000D+00 E= 8.769219D-01 - MO Center= -8.4D-01, -9.6D-01, 1.8D-07, r^2= 2.0D+00 + MO Center= -8.4D-01, -9.6D-01, 4.7D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -1.418989 3 H s 20 1.418989 4 H s - 9 1.281688 1 C pz 5 -0.829555 1 C pz - 17 0.709943 3 H s 19 -0.709943 4 H s - 11 -0.201306 1 C d -1 + 18 1.419460 3 H s 20 -1.418518 4 H s + 9 -1.281687 1 C pz 5 0.829555 1 C pz + 17 -0.710183 3 H s 19 0.709703 4 H s + 11 0.201306 1 C d -1 Vector 18 Occ=0.000000D+00 E= 8.785482D-01 - MO Center= -1.3D+00, -3.0D-01, -2.0D-07, r^2= 2.0D+00 + MO Center= -1.3D+00, -3.0D-01, -4.2D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -1.646583 2 H s 8 1.038494 1 C py - 15 0.836168 2 H s 20 0.810357 4 H s - 18 0.810356 3 H s 7 -0.765471 1 C px - 4 -0.668836 1 C py 3 0.495989 1 C px - 19 -0.392882 4 H s 17 -0.392882 3 H s + 16 1.646583 2 H s 8 -1.038493 1 C py + 15 -0.836168 2 H s 20 -0.811146 4 H s + 18 -0.809566 3 H s 7 0.765470 1 C px + 4 0.668836 1 C py 3 -0.495989 1 C px + 19 0.393278 4 H s 17 0.392487 3 H s - Nuclear repulsion energy = 28.9663378504704 + Nuclear repulsion energy = 28.9663388503408 Bq nuclear interaction energy = 0.00000000000000 center of mass -------------- - x = -0.59884988 y = -0.16981761 z = 0.00000000 + x = -0.59884999 y = -0.16981774 z = 0.00000213 moments of inertia (a.u.) ------------------ - 31.152838172489 -27.542272299189 0.000000012233 - -27.542272299189 50.137329188160 0.000000005858 - 0.000000012233 0.000000005858 69.885405544604 + 31.152837920039 -27.542265132729 0.000295396795 + -27.542265132729 50.137320998481 0.000226534928 + 0.000295396795 0.000226534928 69.885391868494 Multipole analysis of the density --------------------------------- @@ -2401,19 +2513,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 0.238607 5.395497 5.395497 -10.552387 - 1 0 1 0 0.164985 1.800527 1.800527 -3.436069 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.238607 5.395498 5.395498 -10.552389 + 1 0 1 0 0.164986 1.800528 1.800528 -3.436071 + 1 0 0 1 -0.000006 -0.000020 -0.000020 0.000034 - 2 2 0 0 -8.820332 -22.298587 -22.298587 35.776842 - 2 1 1 0 0.813463 -8.950312 -8.950312 18.714087 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.266275 -13.752727 -13.752727 18.239178 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.914111 -7.786109 -7.786109 5.658106 + 2 2 0 0 -8.820333 -22.298585 -22.298585 35.776837 + 2 1 1 0 0.813462 -8.950310 -8.950310 18.714083 + 2 1 0 1 -0.000012 0.000098 0.000098 -0.000208 + 2 0 2 0 -9.266276 -13.752726 -13.752726 18.239177 + 2 0 1 1 -0.000009 0.000073 0.000073 -0.000155 + 2 0 0 2 -9.914110 -7.786110 -7.786110 5.658109 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 6 records with 0 large values @@ -2434,18 +2546,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -1.587048 -0.871002 0.000000 -0.004165 0.000774 0.000000 - 2 H -3.340914 0.263813 0.000000 -0.002493 0.001848 0.000000 - 3 H -1.604641 -2.109715 1.681979 0.001388 -0.002036 0.001716 - 4 H -1.604641 -2.109715 -1.681979 0.001388 -0.002036 -0.001716 - 5 F_L 0.788585 0.820794 0.000000 0.003881 0.001449 0.000000 + 1 C -1.587048 -0.871002 0.000010 -0.004165 0.000774 -0.000001 + 2 H -3.340914 0.263813 0.000006 -0.002493 0.001848 0.000000 + 3 H -1.604648 -2.109723 1.681988 0.001388 -0.002037 0.001716 + 4 H -1.604633 -2.109707 -1.681970 0.001389 -0.002035 -0.001715 + 5 F_L 0.788585 0.820794 -0.000007 0.003881 0.001449 -0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.22 | + | CPU | 0.01 | 0.21 | ---------------------------------------- - | WALL | 0.01 | 0.22 | + | WALL | 0.01 | 0.21 | ---------------------------------------- Bq nuclear interaction energy = 0.00000000000000 Calculating forces on classical charges @@ -2458,29 +2570,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 qmmm of ethane with halogen links - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = -0.6595242 Y = -0.2147543 Z = 0.0000000 - - Dipole moment 0.2900924853 A.U. - DMX 0.2386072998 DMXEFC 0.0000000000 - DMY 0.1649854736 DMYEFC 0.0000000000 - DMZ -0.0000000080 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.2900924853 A.U. - - Dipole moment 0.7373471231 Debye(s) - DMX 0.6064838457 DMXEFC 0.0000000000 - DMY 0.4193544144 DMYEFC 0.0000000000 - DMZ -0.0000000203 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.7373471231 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -2495,16 +2584,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------ quantum energy -68.485820561 (-.179810E+06 kjoule/mol) quantum energy adjusted 0.329579439 (0.865311E+03 kjoule/mol) - classical energy 0.000241820 (0.634898E+00 kjoule/mol) - total qmmm energy 0.329821259 (0.865946E+03 kjoule/mol) + classical energy 0.000241822 (0.634902E+00 kjoule/mol) + total qmmm energy 0.329821261 (0.865946E+03 kjoule/mol) ------------------------------------------------------------------------ -At iterate 3 f= 3.29821D-01 |proj g|= 4.48992D-03 +At iterate 3 f= 3.29821D-01 |proj g|= 4.48989D-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 0.32982126 -2.8D-04 0.00449 0.00150 0.00605 0.01595 10.5 +@ 3 0.32982126 -2.8D-04 0.00449 0.00150 0.00605 0.01596 19.6 Total number of active Bq charges 3 @@ -2517,7 +2606,7 @@ At iterate 3 f= 3.29821D-01 |proj g|= 4.48992D-03 qmmm of ethane with halogen links - Nuclear repulsion energy = 29.0078787049833 + Nuclear repulsion energy = 29.0078795172815 Bq nuclear interaction energy = 0.00000000000000 Caching 1-el integrals @@ -2585,35 +2674,35 @@ At iterate 3 f= 3.29821D-01 |proj g|= 4.48992D-03 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Nuclear repulsion energy = 29.0078787049833 + Nuclear repulsion energy = 29.0078795172815 Bq nuclear interaction energy = 0.00000000000000 Loading old vectors from job with title : qmmm of ethane with halogen links - Nuclear repulsion energy = 29.0078787049833 + Nuclear repulsion energy = 29.0078795172815 Bq nuclear interaction energy = 0.00000000000000 - Time after variat. SCF: 9.2 - Time prior to 1st pass: 9.2 + Time after variat. SCF: 19.0 + Time prior to 1st pass: 19.0 - #quartets = 1.453D+04 #integrals = 1.320D+05 #direct = 0.0% #cached =100.0% - - - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 9645 + Max. records in memory = 3 Max. records in file = 20840 No. of bits per label = 8 No. of bits per value = 64 + #quartets = 1.453D+04 #integrals = 1.696D+05 #direct = 0.0% #cached =100.0% + + File balance: exchanges= 0 moved= 0 time= 0.0 - Nuclear repulsion energy = 29.0078787049833 + Nuclear repulsion energy = 29.0078795172815 Bq nuclear interaction energy = 0.00000000000000 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 51443 + Max. records in memory = 11 Max. recs in file = 111143 Memory utilization after 1st SCF pass: @@ -2622,29 +2711,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -68.4858743527 -9.75D+01 2.34D-04 7.37D-05 9.5 - Nuclear repulsion energy = 29.0078787049833 + d= 0,ls=0.0,diis 1 -68.4858743522 -9.75D+01 2.34D-04 7.37D-05 19.3 + Nuclear repulsion energy = 29.0078795172815 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 2 -68.4858842163 -9.86D-06 4.48D-05 3.60D-06 9.6 - Nuclear repulsion energy = 29.0078787049833 + d= 0,ls=0.0,diis 2 -68.4858842160 -9.86D-06 4.48D-05 3.60D-06 19.4 + Nuclear repulsion energy = 29.0078795172815 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 3 -68.4858844912 -2.75D-07 1.84D-05 7.06D-07 9.7 - Nuclear repulsion energy = 29.0078787049833 + d= 0,ls=0.0,diis 3 -68.4858844909 -2.75D-07 1.84D-05 7.06D-07 19.6 + Nuclear repulsion energy = 29.0078795172815 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 4 -68.4858845507 -5.95D-08 6.50D-06 1.61D-07 9.8 - Nuclear repulsion energy = 29.0078787049833 + d= 0,ls=0.0,diis 4 -68.4858845505 -5.95D-08 6.50D-06 1.61D-07 19.7 + Nuclear repulsion energy = 29.0078795172815 Bq nuclear interaction energy = 0.00000000000000 - Total DFT energy = -68.485884550735 - One electron energy = -155.039160306436 - Coulomb energy = 68.683350017480 - Exchange-Corr. energy = -11.137952966763 - Nuclear repulsion energy = 29.007878704983 + Total DFT energy = -68.485884550452 + One electron energy = -155.039161957161 + Coulomb energy = 68.683350790439 + Exchange-Corr. energy = -11.137952901011 + Nuclear repulsion energy = 29.007879517281 - Numeric. integr. density = 16.000000182110 + Numeric. integr. density = 16.000000182115 - Total iterative time = 0.6s + Total iterative time = 0.7s @@ -2652,171 +2741,171 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.018216D+01 - MO Center= -8.3D-01, -4.6D-01, 7.6D-10, r^2= 2.8D-02 + MO Center= -8.3D-01, -4.6D-01, 2.0D-06, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 -0.995158 1 C s Vector 2 Occ=2.000000D+00 E=-4.185004D+00 - MO Center= 4.2D-01, 4.4D-01, -9.7D-10, r^2= 1.2D-01 + MO Center= 4.2D-01, 4.4D-01, -1.8D-06, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.912131 5 F s 21 0.418658 5 F s - 26 -0.170962 5 F s + 22 -0.912131 5 F s 21 -0.418658 5 F s + 26 0.170962 5 F s Vector 3 Occ=2.000000D+00 E=-6.807449D-01 - MO Center= -8.6D-01, -4.8D-01, -1.4D-09, r^2= 1.0D+00 + MO Center= -8.6D-01, -4.8D-01, -1.9D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -0.386461 1 C s 6 -0.350013 1 C s 1 0.197919 1 C s Vector 4 Occ=2.000000D+00 E=-4.000396D-01 - MO Center= -9.1D-01, -2.5D-01, 6.7D-08, r^2= 1.4D+00 + MO Center= -9.1D-01, -2.5D-01, -2.2D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.324434 1 C py 3 0.269675 1 C px - 15 -0.249221 2 H s 16 -0.206432 2 H s - 28 -0.181202 5 F py 8 -0.157319 1 C py + 4 0.324434 1 C py 3 -0.269675 1 C px + 15 0.249221 2 H s 16 0.206432 2 H s + 28 0.181202 5 F py 8 0.157319 1 C py - Vector 5 Occ=2.000000D+00 E=-3.985614D-01 - MO Center= -6.6D-01, -5.9D-01, -2.7D-08, r^2= 1.5D+00 + Vector 5 Occ=2.000000D+00 E=-3.985615D-01 + MO Center= -6.6D-01, -5.9D-01, 2.3D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.421037 1 C pz 19 -0.210155 4 H s - 17 0.210155 3 H s 29 0.206749 5 F pz - 9 0.204921 1 C pz 20 -0.176170 4 H s - 18 0.176170 3 H s 25 0.154621 5 F pz + 5 0.421037 1 C pz 17 0.210224 3 H s + 19 -0.210086 4 H s 29 0.206749 5 F pz + 9 0.204921 1 C pz 18 0.176228 3 H s + 20 -0.176112 4 H s 25 0.154621 5 F pz Vector 6 Occ=2.000000D+00 E=-3.922948D-01 - MO Center= -3.3D-01, -1.2D-01, -3.6D-08, r^2= 1.4D+00 + MO Center= -3.3D-01, -1.2D-01, -4.0D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.335788 5 F px 3 0.306964 1 C px - 23 -0.263660 5 F px 4 0.257873 1 C py - 28 -0.219617 5 F py 24 -0.173192 5 F py + 27 0.335788 5 F px 3 -0.306964 1 C px + 23 0.263660 5 F px 4 -0.257873 1 C py + 28 0.219617 5 F py 24 0.173192 5 F py Vector 7 Occ=2.000000D+00 E=-2.417740D-01 - MO Center= 1.4D-01, 3.1D-01, 3.9D-08, r^2= 1.3D+00 + MO Center= 1.4D-01, 3.1D-01, -8.1D-06, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.522157 5 F py 27 0.369234 5 F px - 24 -0.352067 5 F py 23 0.248953 5 F px - 16 0.217331 2 H s 15 0.150552 2 H s + 28 0.522157 5 F py 27 -0.369234 5 F px + 24 0.352067 5 F py 23 -0.248953 5 F px + 16 -0.217331 2 H s 15 -0.150552 2 H s Vector 8 Occ=2.000000D+00 E=-2.411399D-01 - MO Center= 2.1D-01, 2.1D-01, -3.5D-08, r^2= 1.3D+00 + MO Center= 2.1D-01, 2.1D-01, 8.5D-06, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.639168 5 F pz 25 0.430603 5 F pz - 20 0.187557 4 H s 18 -0.187557 3 H s - 5 -0.166322 1 C pz + 29 -0.639168 5 F pz 25 -0.430603 5 F pz + 18 0.187565 3 H s 20 -0.187549 4 H s + 5 0.166322 1 C pz - Vector 9 Occ=0.000000D+00 E=-2.743253D-02 - MO Center= 2.2D-01, 2.9D-01, -9.2D-09, r^2= 1.8D+00 + Vector 9 Occ=0.000000D+00 E=-2.743251D-02 + MO Center= 2.2D-01, 2.9D-01, -1.1D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.551758 5 F px 7 0.527318 1 C px - 6 0.397051 1 C s 28 0.391489 5 F py - 8 0.380620 1 C py 22 -0.334323 5 F s - 3 0.221997 1 C px 23 0.217703 5 F px - 26 0.201428 5 F s 4 0.162789 1 C py + 27 -0.551758 5 F px 7 -0.527318 1 C px + 6 -0.397051 1 C s 28 -0.391489 5 F py + 8 -0.380620 1 C py 22 0.334323 5 F s + 3 -0.221997 1 C px 23 -0.217703 5 F px + 26 -0.201428 5 F s 4 -0.162789 1 C py - Vector 10 Occ=0.000000D+00 E= 1.335808D-01 - MO Center= -1.2D+00, -7.3D-01, -6.8D-09, r^2= 3.4D+00 + Vector 10 Occ=0.000000D+00 E= 1.335807D-01 + MO Center= -1.2D+00, -7.3D-01, 2.2D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.273883 1 C s 16 -1.154462 2 H s - 20 -1.152777 4 H s 18 -1.152777 3 H s - 7 -0.467190 1 C px 8 -0.346136 1 C py + 6 2.273882 1 C s 16 -1.154462 2 H s + 18 -1.152788 3 H s 20 -1.152764 4 H s + 7 -0.467190 1 C px 8 -0.346135 1 C py 2 0.196334 1 C s Vector 11 Occ=0.000000D+00 E= 1.895980D-01 - MO Center= -8.4D-01, -1.0D+00, -3.2D-06, r^2= 2.8D+00 + MO Center= -8.4D-01, -1.0D+00, 5.8D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.487888 4 H s 18 1.487882 3 H s - 9 -1.278536 1 C pz 5 -0.442751 1 C pz - 29 0.202559 5 F pz + 18 -1.488418 3 H s 20 1.487352 4 H s + 9 1.278535 1 C pz 5 0.442751 1 C pz + 29 -0.202559 5 F pz Vector 12 Occ=0.000000D+00 E= 1.908009D-01 - MO Center= -1.4D+00, -2.9D-01, 3.2D-06, r^2= 2.8D+00 + MO Center= -1.4D+00, -2.9D-01, -6.0D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -1.727201 2 H s 8 1.038494 1 C py - 18 0.865503 3 H s 20 0.865493 4 H s - 7 -0.760999 1 C px 4 0.359463 1 C py - 3 -0.261034 1 C px 28 -0.169081 5 F py + 16 1.727200 2 H s 8 -1.038494 1 C py + 20 -0.866470 4 H s 18 -0.864525 3 H s + 7 0.760999 1 C px 4 -0.359463 1 C py + 3 0.261034 1 C px 28 0.169081 5 F py - Vector 13 Occ=0.000000D+00 E= 5.274564D-01 - MO Center= -5.7D-01, -2.7D-01, -2.2D-09, r^2= 1.7D+00 + Vector 13 Occ=0.000000D+00 E= 5.274565D-01 + MO Center= -5.7D-01, -2.7D-01, 1.7D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.874336 1 C px 3 -0.816033 1 C px - 8 0.612692 1 C py 4 -0.582920 1 C py - 2 -0.440344 1 C s 6 0.405179 1 C s - 23 -0.187708 5 F px 26 -0.174050 5 F s + 7 0.874337 1 C px 3 -0.816033 1 C px + 8 0.612693 1 C py 4 -0.582920 1 C py + 2 -0.440343 1 C s 6 0.405179 1 C s + 23 -0.187708 5 F px 26 -0.174052 5 F s Vector 14 Occ=0.000000D+00 E= 5.827384D-01 - MO Center= -8.9D-01, -2.4D-01, 3.1D-07, r^2= 2.1D+00 + MO Center= -8.9D-01, -2.4D-01, 1.5D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.615816 1 C pz 5 0.750512 1 C pz - 19 -0.405911 4 H s 17 0.405910 3 H s - 20 -0.302160 4 H s 18 0.302160 3 H s - 29 0.228554 5 F pz + 9 1.615817 1 C pz 5 -0.750512 1 C pz + 19 0.406071 4 H s 17 -0.405750 3 H s + 20 0.302287 4 H s 18 -0.302033 3 H s + 29 -0.228554 5 F pz - Vector 15 Occ=0.000000D+00 E= 5.847205D-01 - MO Center= -6.4D-01, -5.6D-01, -3.7D-07, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 5.847206D-01 + MO Center= -6.4D-01, -5.6D-01, -1.7D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.412432 1 C py 7 -0.806913 1 C px - 4 -0.607552 1 C py 15 -0.430292 2 H s - 3 0.422228 1 C px 16 -0.337969 2 H s - 17 0.266718 3 H s 19 0.266717 4 H s - 26 -0.245409 5 F s 18 0.210060 3 H s + 8 1.412434 1 C py 7 -0.806909 1 C px + 4 -0.607552 1 C py 15 -0.430291 2 H s + 3 0.422228 1 C px 16 -0.337968 2 H s + 17 0.266886 3 H s 19 0.266551 4 H s + 26 -0.245415 5 F s 18 0.210179 3 H s Vector 16 Occ=0.000000D+00 E= 5.892307D-01 - MO Center= -5.6D-01, -2.7D-01, 7.6D-08, r^2= 2.4D+00 + MO Center= -5.6D-01, -2.7D-01, 2.4D-05, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.609194 5 F s 7 1.048283 1 C px + 26 -1.609193 5 F s 7 1.048284 1 C px 22 0.752731 5 F s 6 -0.520535 1 C s - 8 0.447154 1 C py 2 0.386309 1 C s - 15 0.316628 2 H s 16 0.236715 2 H s - 17 0.214547 3 H s 19 0.214547 4 H s + 8 0.447148 1 C py 2 0.386309 1 C s + 15 0.316630 2 H s 16 0.236716 2 H s + 17 0.214640 3 H s 19 0.214452 4 H s - Vector 17 Occ=0.000000D+00 E= 8.772888D-01 - MO Center= -8.4D-01, -9.5D-01, -8.1D-07, r^2= 2.0D+00 + Vector 17 Occ=0.000000D+00 E= 8.772887D-01 + MO Center= -8.4D-01, -9.5D-01, 1.0D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.421111 4 H s 18 1.421109 3 H s - 9 -1.285212 1 C pz 5 0.830492 1 C pz - 19 0.709051 4 H s 17 -0.709051 3 H s - 11 0.201201 1 C d -1 + 18 -1.422158 3 H s 20 1.420061 4 H s + 9 1.285210 1 C pz 5 -0.830491 1 C pz + 17 0.709574 3 H s 19 -0.708527 4 H s + 11 -0.201201 1 C d -1 - Vector 18 Occ=0.000000D+00 E= 8.788960D-01 - MO Center= -1.3D+00, -3.1D-01, 7.8D-07, r^2= 2.0D+00 + Vector 18 Occ=0.000000D+00 E= 8.788959D-01 + MO Center= -1.3D+00, -3.1D-01, -9.6D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -1.639617 2 H s 8 1.045726 1 C py - 15 0.824868 2 H s 18 0.823359 3 H s - 20 0.823356 4 H s 7 -0.759933 1 C px - 4 -0.673186 1 C py 3 0.491846 1 C px - 17 -0.402460 3 H s 19 -0.402458 4 H s + 16 -1.639615 2 H s 8 1.045725 1 C py + 20 0.825106 4 H s 15 0.824867 2 H s + 18 0.821607 3 H s 7 -0.759932 1 C px + 4 -0.673185 1 C py 3 0.491845 1 C px + 19 -0.403331 4 H s 17 -0.401586 3 H s - Nuclear repulsion energy = 29.0078787049833 + Nuclear repulsion energy = 29.0078795172815 Bq nuclear interaction energy = 0.00000000000000 center of mass -------------- - x = -0.59317203 y = -0.16709143 z = 0.00000000 + x = -0.59317211 y = -0.16709150 z = 0.00000110 moments of inertia (a.u.) ------------------ - 31.121251852127 -27.540583215164 0.000000046452 - -27.540583215164 49.954845698461 0.000000030289 - 0.000000046452 0.000000030289 69.706038350749 + 31.121249990849 -27.540573847889 0.000161069356 + -27.540573847889 49.954837120341 0.000127428431 + 0.000161069356 0.000127428431 69.706023119242 Multipole analysis of the density --------------------------------- @@ -2825,19 +2914,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 0.241565 5.357731 5.357731 -10.473896 - 1 0 1 0 0.169326 1.783323 1.783323 -3.397319 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.241565 5.357731 5.357731 -10.473897 + 1 0 1 0 0.169326 1.783323 1.783323 -3.397320 + 1 0 0 1 -0.000005 -0.000015 -0.000015 0.000024 - 2 2 0 0 -8.816003 -22.206830 -22.206830 35.597657 - 2 1 1 0 0.828979 -8.937005 -8.937005 18.702989 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.267510 -13.739084 -13.739084 18.210658 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.918577 -7.779733 -7.779733 5.640890 + 2 2 0 0 -8.816004 -22.206828 -22.206828 35.597652 + 2 1 1 0 0.828979 -8.937002 -8.937002 18.702983 + 2 1 0 1 -0.000005 0.000062 0.000062 -0.000129 + 2 0 2 0 -9.267511 -13.739083 -13.739083 18.210655 + 2 0 1 1 0.000003 0.000051 0.000051 -0.000098 + 2 0 0 2 -9.918577 -7.779735 -7.779735 5.640892 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 6 records with 0 large values @@ -2858,18 +2947,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -1.576960 -0.867663 0.000000 -0.001991 0.002188 0.000000 - 2 H -3.333157 0.255984 0.000000 -0.001534 0.000267 0.000000 - 3 H -1.609642 -2.106876 1.679418 0.000440 -0.001652 0.001092 - 4 H -1.609642 -2.106876 -1.679418 0.000440 -0.001652 -0.001092 - 5 F_L 0.791472 0.823775 0.000000 0.002647 0.000849 0.000000 + 1 C -1.576960 -0.867663 0.000004 -0.001991 0.002188 -0.000004 + 2 H -3.333158 0.255984 0.000007 -0.001534 0.000267 0.000000 + 3 H -1.609647 -2.106882 1.679428 0.000439 -0.001654 0.001094 + 4 H -1.609636 -2.106869 -1.679409 0.000440 -0.001650 -0.001090 + 5 F_L 0.791472 0.823775 -0.000003 0.002647 0.000848 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.21 | ---------------------------------------- - | WALL | 0.01 | 0.22 | + | WALL | 0.01 | 0.21 | ---------------------------------------- Bq nuclear interaction energy = 0.00000000000000 Calculating forces on classical charges @@ -2882,29 +2971,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 qmmm of ethane with halogen links - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = -0.6546185 Y = -0.2123325 Z = 0.0000000 - - Dipole moment 0.2949996483 A.U. - DMX 0.2415650370 DMXEFC 0.0000000000 - DMY 0.1693255012 DMYEFC 0.0000000000 - DMZ -0.0000000265 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.2949996483 A.U. - - Dipole moment 0.7498199816 Debye(s) - DMX 0.6140017206 DMXEFC 0.0000000000 - DMY 0.4303857478 DMYEFC 0.0000000000 - DMZ -0.0000000674 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.7498199816 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -2917,18 +2983,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -68.485884551 (-.179810E+06 kjoule/mol) - quantum energy adjusted 0.329515449 (0.865143E+03 kjoule/mol) - classical energy 0.000215406 (0.565549E+00 kjoule/mol) - total qmmm energy 0.329730856 (0.865708E+03 kjoule/mol) + quantum energy -68.485884550 (-.179810E+06 kjoule/mol) + quantum energy adjusted 0.329515450 (0.865143E+03 kjoule/mol) + classical energy 0.000215408 (0.565553E+00 kjoule/mol) + total qmmm energy 0.329730857 (0.865708E+03 kjoule/mol) ------------------------------------------------------------------------ -At iterate 4 f= 3.29731D-01 |proj g|= 2.49340D-03 +At iterate 4 f= 3.29731D-01 |proj g|= 2.49344D-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 0.32973086 -9.0D-05 0.00249 0.00100 0.00398 0.01009 12.0 +@ 4 0.32973086 -9.0D-05 0.00249 0.00100 0.00398 0.01009 21.0 Total number of active Bq charges 3 @@ -2941,7 +3007,7 @@ At iterate 4 f= 3.29731D-01 |proj g|= 2.49340D-03 qmmm of ethane with halogen links - Nuclear repulsion energy = 29.0387213872189 + Nuclear repulsion energy = 29.0387192747925 Bq nuclear interaction energy = 0.00000000000000 Caching 1-el integrals @@ -3009,35 +3075,35 @@ At iterate 4 f= 3.29731D-01 |proj g|= 2.49340D-03 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Nuclear repulsion energy = 29.0387213872189 + Nuclear repulsion energy = 29.0387192747925 Bq nuclear interaction energy = 0.00000000000000 Loading old vectors from job with title : qmmm of ethane with halogen links - Nuclear repulsion energy = 29.0387213872189 + Nuclear repulsion energy = 29.0387192747925 Bq nuclear interaction energy = 0.00000000000000 - Time after variat. SCF: 10.4 - Time prior to 1st pass: 10.4 + Time after variat. SCF: 20.3 + Time prior to 1st pass: 20.3 - #quartets = 1.453D+04 #integrals = 1.321D+05 #direct = 0.0% #cached =100.0% + #quartets = 1.453D+04 #integrals = 1.765D+05 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 9645 + Max. records in memory = 3 Max. records in file = 20840 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Nuclear repulsion energy = 29.0387213872189 + Nuclear repulsion energy = 29.0387192747925 Bq nuclear interaction energy = 0.00000000000000 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/eth.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/eth.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 51443 + Max. records in memory = 11 Max. recs in file = 111143 Memory utilization after 1st SCF pass: @@ -3046,30 +3112,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -68.4858985516 -9.75D+01 2.82D-04 6.90D-05 10.7 - Nuclear repulsion energy = 29.0387213872189 + d= 0,ls=0.0,diis 1 -68.4858985520 -9.75D+01 2.82D-04 6.90D-05 20.6 + Nuclear repulsion energy = 29.0387192747925 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 2 -68.4859077505 -9.20D-06 1.14D-04 1.83D-05 10.8 - Nuclear repulsion energy = 29.0387213872189 + d= 0,ls=0.0,diis 2 -68.4859077509 -9.20D-06 1.14D-04 1.83D-05 20.7 + Nuclear repulsion energy = 29.0387192747925 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 3 -68.4859085575 -8.07D-07 5.60D-05 1.40D-05 11.0 - Nuclear repulsion energy = 29.0387213872189 + d= 0,ls=0.0,diis 3 -68.4859085582 -8.07D-07 5.60D-05 1.40D-05 20.9 + Nuclear repulsion energy = 29.0387192747925 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 4 -68.4859101068 -1.55D-06 1.29D-05 3.03D-07 11.1 - Nuclear repulsion energy = 29.0387213872189 + d= 0,ls=0.0,diis 4 -68.4859101076 -1.55D-06 1.29D-05 3.03D-07 21.0 + Nuclear repulsion energy = 29.0387192747925 Bq nuclear interaction energy = 0.00000000000000 - d= 0,ls=0.0,diis 5 -68.4859101349 -2.80D-08 4.07D-06 1.99D-08 11.3 - Nuclear repulsion energy = 29.0387213872189 + d= 0,ls=0.0,diis 5 -68.4859101356 -2.80D-08 4.07D-06 1.99D-08 21.2 + Nuclear repulsion energy = 29.0387192747925 Bq nuclear interaction energy = 0.00000000000000 - Total DFT energy = -68.485910134851 - One electron energy = -155.096537242607 - Coulomb energy = 68.712934602035 - Exchange-Corr. energy = -11.141028881499 - Nuclear repulsion energy = 29.038721387219 + Total DFT energy = -68.485910135600 + One electron energy = -155.096533248736 + Coulomb energy = 68.712932666376 + Exchange-Corr. energy = -11.141028828033 + Nuclear repulsion energy = 29.038719274793 - Numeric. integr. density = 15.999999626686 + Numeric. integr. density = 15.999999628880 Total iterative time = 0.9s @@ -3079,172 +3145,172 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.018117D+01 - MO Center= -8.3D-01, -4.6D-01, 1.2D-08, r^2= 2.8D-02 + MO Center= -8.3D-01, -4.6D-01, 1.0D-05, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.995155 1 C s + 1 0.995155 1 C s Vector 2 Occ=2.000000D+00 E=-4.185177D+00 - MO Center= 4.2D-01, 4.4D-01, -1.3D-08, r^2= 1.2D-01 + MO Center= 4.2D-01, 4.4D-01, -5.8D-06, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.912126 5 F s 21 0.418658 5 F s 26 -0.170949 5 F s Vector 3 Occ=2.000000D+00 E=-6.814355D-01 - MO Center= -8.6D-01, -4.8D-01, -2.4D-08, r^2= 1.0D+00 + MO Center= -8.6D-01, -4.8D-01, 1.3D-05, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.386483 1 C s 6 0.348978 1 C s 1 -0.197964 1 C s Vector 4 Occ=2.000000D+00 E=-3.995537D-01 - MO Center= -9.0D-01, -2.6D-01, 1.3D-05, r^2= 1.4D+00 + MO Center= -9.0D-01, -2.6D-01, 2.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.330269 1 C py 3 -0.262791 1 C px - 15 0.247342 2 H s 16 0.205448 2 H s - 28 0.177088 5 F py 8 0.160156 1 C py + 4 0.330264 1 C py 3 -0.262786 1 C px + 15 0.247338 2 H s 16 0.205445 2 H s + 28 0.177084 5 F py 8 0.160154 1 C py Vector 5 Occ=2.000000D+00 E=-3.993208D-01 - MO Center= -6.6D-01, -5.9D-01, -1.3D-05, r^2= 1.5D+00 + MO Center= -6.6D-01, -5.9D-01, -2.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.421819 1 C pz 19 0.210594 4 H s - 17 -0.210586 3 H s 29 -0.205372 5 F pz - 9 -0.204622 1 C pz 20 0.175752 4 H s - 18 -0.175746 3 H s 25 -0.153709 5 F pz + 5 -0.421811 1 C pz 19 0.211252 4 H s + 17 -0.209922 3 H s 29 -0.205368 5 F pz + 9 -0.204619 1 C pz 20 0.176307 4 H s + 18 -0.175185 3 H s 25 -0.153706 5 F pz - Vector 6 Occ=2.000000D+00 E=-3.929270D-01 - MO Center= -3.3D-01, -1.2D-01, -4.9D-07, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.929269D-01 + MO Center= -3.3D-01, -1.2D-01, -6.5D-05, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 -0.332143 5 F px 3 0.312755 1 C px - 23 -0.261068 5 F px 4 0.250901 1 C py - 28 -0.225467 5 F py 24 -0.177747 5 F py - 7 0.152807 1 C px + 27 0.332143 5 F px 3 -0.312755 1 C px + 23 0.261068 5 F px 4 -0.250901 1 C py + 28 0.225467 5 F py 24 0.177747 5 F py + 7 -0.152807 1 C px Vector 7 Occ=2.000000D+00 E=-2.417059D-01 - MO Center= 1.4D-01, 3.1D-01, 2.3D-06, r^2= 1.3D+00 + MO Center= 1.4D-01, 3.1D-01, 3.1D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.519757 5 F py 27 0.372131 5 F px - 24 -0.350418 5 F py 23 0.250897 5 F px - 16 0.217669 2 H s 15 0.151241 2 H s + 28 0.519756 5 F py 27 -0.372130 5 F px + 24 0.350417 5 F py 23 -0.250896 5 F px + 16 -0.217669 2 H s 15 -0.151241 2 H s Vector 8 Occ=2.000000D+00 E=-2.415156D-01 - MO Center= 2.1D-01, 2.1D-01, -2.3D-06, r^2= 1.3D+00 + MO Center= 2.1D-01, 2.1D-01, -3.2D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.639289 5 F pz 25 -0.430891 5 F pz - 20 -0.187897 4 H s 18 0.187893 3 H s - 5 0.165623 1 C pz + 29 0.639287 5 F pz 25 0.430890 5 F pz + 20 0.188164 4 H s 18 -0.187624 3 H s + 5 -0.165623 1 C pz - Vector 9 Occ=0.000000D+00 E=-2.755534D-02 - MO Center= 2.2D-01, 3.0D-01, -1.3D-07, r^2= 1.8D+00 + Vector 9 Occ=0.000000D+00 E=-2.755533D-02 + MO Center= 2.2D-01, 3.0D-01, -3.2D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.549862 5 F px 7 0.527383 1 C px - 6 0.396399 1 C s 28 0.394394 5 F py - 8 0.381062 1 C py 22 -0.334446 5 F s - 3 0.222085 1 C px 23 0.216837 5 F px - 26 0.201320 5 F s 4 0.161640 1 C py + 27 -0.549862 5 F px 7 -0.527383 1 C px + 6 -0.396399 1 C s 28 -0.394394 5 F py + 8 -0.381062 1 C py 22 0.334446 5 F s + 3 -0.222085 1 C px 23 -0.216837 5 F px + 26 -0.201320 5 F s 4 -0.161640 1 C py Vector 10 Occ=0.000000D+00 E= 1.343122D-01 - MO Center= -1.2D+00, -7.3D-01, 5.2D-07, r^2= 3.4D+00 + MO Center= -1.2D+00, -7.3D-01, -3.3D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.288426 1 C s 18 -1.159745 3 H s - 20 -1.159744 4 H s 16 -1.158299 2 H s - 7 -0.474859 1 C px 8 -0.347028 1 C py - 2 0.195166 1 C s + 6 -2.288426 1 C s 20 1.159769 4 H s + 18 1.159720 3 H s 16 1.158299 2 H s + 7 0.474859 1 C px 8 0.347028 1 C py + 2 -0.195166 1 C s Vector 11 Occ=0.000000D+00 E= 1.909707D-01 - MO Center= -8.4D-01, -1.0D+00, -2.5D-04, r^2= 2.8D+00 + MO Center= -8.5D-01, -1.0D+00, -4.8D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.498481 4 H s 18 -1.498010 3 H s - 9 1.285404 1 C pz 5 0.442686 1 C pz - 29 -0.203828 5 F pz + 20 -1.502708 4 H s 18 1.493741 3 H s + 9 -1.285386 1 C pz 5 -0.442679 1 C pz + 29 0.203825 5 F pz Vector 12 Occ=0.000000D+00 E= 1.913388D-01 - MO Center= -1.4D+00, -2.9D-01, 2.5D-04, r^2= 2.8D+00 + MO Center= -1.4D+00, -2.9D-01, 4.9D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.734076 2 H s 8 -1.040312 1 C py - 18 -0.865293 3 H s 20 -0.864479 4 H s - 7 0.757576 1 C px 4 -0.358762 1 C py - 3 0.260029 1 C px 28 0.167204 5 F py + 16 -1.734052 2 H s 8 1.040298 1 C py + 18 0.872751 3 H s 20 0.856997 4 H s + 7 -0.757566 1 C px 4 0.358757 1 C py + 3 -0.260026 1 C px 28 -0.167202 5 F py - Vector 13 Occ=0.000000D+00 E= 5.276297D-01 - MO Center= -5.6D-01, -2.7D-01, -1.2D-07, r^2= 1.7D+00 + Vector 13 Occ=0.000000D+00 E= 5.276296D-01 + MO Center= -5.6D-01, -2.7D-01, 1.0D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.873425 1 C px 3 -0.813632 1 C px - 8 0.622681 1 C py 4 -0.585271 1 C py - 2 -0.440058 1 C s 6 0.400396 1 C s - 23 -0.186512 5 F px 26 -0.180461 5 F s + 7 -0.873424 1 C px 3 0.813632 1 C px + 8 -0.622680 1 C py 4 0.585271 1 C py + 2 0.440059 1 C s 6 -0.400396 1 C s + 23 0.186512 5 F px 26 0.180459 5 F s Vector 14 Occ=0.000000D+00 E= 5.826981D-01 - MO Center= -8.8D-01, -2.4D-01, 3.9D-05, r^2= 2.1D+00 + MO Center= -8.8D-01, -2.4D-01, -8.5D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.623289 1 C pz 5 0.746981 1 C pz - 19 -0.406951 4 H s 17 0.406905 3 H s - 20 -0.309627 4 H s 18 0.309592 3 H s + 9 -1.623286 1 C pz 5 0.746980 1 C pz + 17 0.407449 3 H s 19 -0.406405 4 H s + 18 0.310023 3 H s 20 -0.309194 4 H s 29 0.229824 5 F pz Vector 15 Occ=0.000000D+00 E= 5.829810D-01 - MO Center= -6.4D-01, -5.7D-01, -3.9D-05, r^2= 2.1D+00 + MO Center= -6.4D-01, -5.7D-01, 8.8D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.359478 1 C py 7 0.889133 1 C px - 4 0.606610 1 C py 15 0.453935 2 H s - 3 -0.431297 1 C px 16 0.348381 2 H s - 17 -0.250203 3 H s 19 -0.250128 4 H s - 18 -0.191516 3 H s 20 -0.191458 4 H s + 8 1.359476 1 C py 7 -0.889130 1 C px + 4 -0.606609 1 C py 15 -0.453934 2 H s + 3 0.431296 1 C px 16 -0.348380 2 H s + 19 0.251026 4 H s 17 0.249304 3 H s + 20 0.192128 4 H s 18 0.190845 3 H s - Vector 16 Occ=0.000000D+00 E= 5.903301D-01 - MO Center= -5.5D-01, -2.6D-01, -3.3D-08, r^2= 2.4D+00 + Vector 16 Occ=0.000000D+00 E= 5.903300D-01 + MO Center= -5.5D-01, -2.6D-01, 4.4D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.629015 5 F s 7 0.978214 1 C px - 22 0.762143 5 F s 8 0.568691 1 C py - 6 -0.536066 1 C s 2 0.389863 1 C s - 15 0.277595 2 H s 19 0.232712 4 H s - 17 0.232711 3 H s 16 0.210456 2 H s + 26 -1.629015 5 F s 7 0.978216 1 C px + 22 0.762143 5 F s 8 0.568690 1 C py + 6 -0.536065 1 C s 2 0.389863 1 C s + 15 0.277596 2 H s 17 0.232729 3 H s + 19 0.232693 4 H s 16 0.210456 2 H s Vector 17 Occ=0.000000D+00 E= 8.796494D-01 - MO Center= -8.4D-01, -9.5D-01, -7.5D-05, r^2= 2.0D+00 + MO Center= -8.4D-01, -9.5D-01, -7.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.424507 4 H s 18 1.424349 3 H s - 9 -1.292206 1 C pz 5 0.834614 1 C pz - 19 0.708146 4 H s 17 -0.708068 3 H s - 11 0.201584 1 C d -1 + 20 -1.432451 4 H s 18 1.416272 3 H s + 9 -1.292145 1 C pz 5 0.834575 1 C pz + 19 0.712075 4 H s 17 -0.704073 3 H s + 11 0.201575 1 C d -1 - Vector 18 Occ=0.000000D+00 E= 8.800197D-01 - MO Center= -1.3D+00, -3.2D-01, 7.4D-05, r^2= 2.0D+00 + Vector 18 Occ=0.000000D+00 E= 8.800198D-01 + MO Center= -1.3D+00, -3.2D-01, 7.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.642299 2 H s 8 -1.049686 1 C py - 18 -0.826784 3 H s 20 -0.826512 4 H s - 15 -0.817761 2 H s 7 0.758249 1 C px - 4 0.676877 1 C py 3 -0.490148 1 C px - 17 0.408105 3 H s 19 0.407970 4 H s + 16 1.642222 2 H s 8 -1.049636 1 C py + 18 -0.840428 3 H s 15 -0.817723 2 H s + 20 -0.812789 4 H s 7 0.758213 1 C px + 4 0.676845 1 C py 3 -0.490125 1 C px + 17 0.414884 3 H s 19 0.401152 4 H s - Nuclear repulsion energy = 29.0387213872189 + Nuclear repulsion energy = 29.0387192747925 Bq nuclear interaction energy = 0.00000000000000 center of mass -------------- - x = -0.58914760 y = -0.16639857 z = 0.00000000 + x = -0.58914747 y = -0.16639854 z = 0.00000375 moments of inertia (a.u.) ------------------ - 31.227599186263 -27.633675585292 0.000000657038 - -27.633675585292 49.759413741946 0.000000464383 - 0.000000657038 0.000000464383 69.643366965858 + 31.227602473622 -27.633681492120 0.000431983560 + -27.633681492120 49.759425280566 0.000281045626 + 0.000431983560 0.000281045626 69.643381238457 Multipole analysis of the density --------------------------------- @@ -3253,19 +3319,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -8.000000 -8.000000 16.000000 - 1 1 0 0 0.240239 5.328981 5.328981 -10.417723 - 1 0 1 0 0.171637 1.777022 1.777022 -3.382407 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.240238 5.328980 5.328980 -10.417721 + 1 0 1 0 0.171637 1.777021 1.777021 -3.382406 + 1 0 0 1 -0.000001 -0.000022 -0.000022 0.000043 - 2 2 0 0 -8.814591 -22.119105 -22.119105 35.423620 - 2 1 1 0 0.844004 -8.955482 -8.955482 18.754968 - 2 1 0 1 -0.000001 0.000000 0.000000 0.000000 - 2 0 2 0 -9.258384 -13.756674 -13.756674 18.254965 - 2 0 1 1 -0.000001 0.000000 0.000000 0.000000 + 2 2 0 0 -8.814590 -22.119107 -22.119107 35.423624 + 2 1 1 0 0.844004 -8.955483 -8.955483 18.754970 + 2 1 0 1 -0.000028 0.000121 0.000121 -0.000270 + 2 0 2 0 -9.258384 -13.756675 -13.756675 18.254966 + 2 0 1 1 -0.000032 0.000061 0.000061 -0.000154 2 0 0 2 -9.909281 -7.768533 -7.768533 5.627786 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 6 records with 0 large values @@ -3286,18 +3352,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C -1.569219 -0.870762 0.000000 -0.001289 0.000362 0.000000 - 2 H -3.322154 0.249473 0.000000 -0.000183 -0.000976 0.000000 - 3 H -1.614567 -2.102539 1.677466 -0.000375 -0.000275 -0.000246 - 4 H -1.614568 -2.102539 -1.677466 -0.000375 -0.000275 0.000246 - 5 F_L 0.792697 0.828253 0.000000 0.002223 0.001164 0.000000 + 1 C -1.569219 -0.870762 0.000019 -0.001289 0.000362 0.000011 + 2 H -3.322154 0.249474 0.000007 -0.000183 -0.000976 0.000000 + 3 H -1.614570 -2.102537 1.677466 -0.000376 -0.000273 -0.000250 + 4 H -1.614565 -2.102541 -1.677466 -0.000375 -0.000278 0.000241 + 5 F_L 0.792697 0.828253 -0.000011 0.002223 0.001164 -0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.20 | + | CPU | 0.01 | 0.21 | ---------------------------------------- - | WALL | 0.01 | 0.22 | + | WALL | 0.01 | 0.21 | ---------------------------------------- Bq nuclear interaction energy = 0.00000000000000 Calculating forces on classical charges @@ -3310,29 +3376,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 qmmm of ethane with halogen links - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = -0.6511077 Y = -0.2114004 Z = 0.0000000 - - Dipole moment 0.2952521501 A.U. - DMX 0.2402386374 DMXEFC 0.0000000000 - DMY 0.1716369110 DMYEFC 0.0000000000 - DMZ -0.0000003419 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.2952521501 A.U. - - Dipole moment 0.7504617820 Debye(s) - DMX 0.6106303234 DMXEFC 0.0000000000 - DMY 0.4362608099 DMYEFC 0.0000000000 - DMZ -0.0000008690 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.7504617820 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -3345,18 +3388,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -68.485910135 (-.179810E+06 kjoule/mol) - quantum energy adjusted 0.329489865 (0.865076E+03 kjoule/mol) - classical energy 0.000198187 (0.520340E+00 kjoule/mol) - total qmmm energy 0.329688052 (0.865596E+03 kjoule/mol) + quantum energy -68.485910136 (-.179810E+06 kjoule/mol) + quantum energy adjusted 0.329489864 (0.865076E+03 kjoule/mol) + classical energy 0.000198186 (0.520338E+00 kjoule/mol) + total qmmm energy 0.329688051 (0.865596E+03 kjoule/mol) ------------------------------------------------------------------------ -At iterate 5 f= 3.29688D-01 |proj g|= 1.25683D-03 +At iterate 5 f= 3.29688D-01 |proj g|= 1.25695D-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 0.32968805 -4.3D-05 0.00126 0.00042 0.00438 0.01100 13.7 +@ 5 0.32968805 -4.3D-05 0.00126 0.00042 0.00438 0.01100 22.6 Total number of active Bq charges 3 @@ -3369,21 +3412,21 @@ At iterate 5 f= 3.29688D-01 |proj g|= 1.25683D-03 qmmm of ethane with halogen links - Nuclear repulsion energy = 29.0387213872189 + Nuclear repulsion energy = 29.0387192747925 Bq nuclear interaction energy = 0.00000000000000 The DFT is already converged - Total DFT energy = -68.485910134851 + Total DFT energy = -68.485910135600 Bq nuclear interaction energy = 0.00000000000000 @------------------------------------------------------------------------ @ QM/MM Energy @------------------------------------------------------------------------ -@ quantum energy -68.485910135 (-.179810E+06 kjoule/mol) -@ quantum energy adjusted 0.329489865 (0.865076E+03 kjoule/mol) -@ classical energy 0.000198187 (0.520340E+00 kjoule/mol) -@ total qmmm energy 0.329688052 (0.865596E+03 kjoule/mol) +@ quantum energy -68.485910136 (-.179810E+06 kjoule/mol) +@ quantum energy adjusted 0.329489864 (0.865076E+03 kjoule/mol) +@ classical energy 0.000198186 (0.520338E+00 kjoule/mol) +@ total qmmm energy 0.329688051 (0.865596E+03 kjoule/mol) @------------------------------------------------------------------------ @------------------------------------------------ @@ -3391,7 +3434,7 @@ At iterate 5 f= 3.29688D-01 |proj g|= 1.25683D-03 @ OPTIMIZATION FINISHED @ - Task times cpu: 11.8s wall: 13.6s + Task times cpu: 21.7s wall: 22.6s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -3402,10 +3445,10 @@ At iterate 5 f= 3.29688D-01 |proj g|= 1.25683D-03 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 941 941 5.27e+04 8707 1.19e+04 0 0 1759 -number of processes/call 1.20e+00 1.29e+00 1.13e+00 0.00e+00 0.00e+00 -bytes total: 2.14e+07 2.97e+06 9.37e+06 0.00e+00 0.00e+00 1.41e+04 -bytes remote: 1.50e+07 1.64e+06 6.44e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 1737 1737 8.92e+04 4733 3.09e+04 0 0 1687 +number of processes/call 1.13e+00 1.63e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 3.85e+07 6.00e+06 1.26e+07 0.00e+00 0.00e+00 1.35e+04 +bytes remote: 2.47e+07 3.09e+06 8.84e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 107352 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -3458,4 +3501,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 11.8s wall: 13.7s + Total times cpu: 21.7s wall: 22.6s diff --git a/QA/tests/lys_qmmm/lys_qmmm.out b/QA/tests/lys_qmmm/lys_qmmm.out index ce0a19cb38..5da8f2b6e2 100644 --- a/QA/tests/lys_qmmm/lys_qmmm.out +++ b/QA/tests/lys_qmmm/lys_qmmm.out @@ -90,17 +90,17 @@ task qmmm dft optimize ignore --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../bin/LINUX64/nwchem - date = Mon May 16 14:26:28 2011 + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Tue Oct 26 19:58:44 2010 - compiled = Mon_May_16_11:52:44_2011 - source = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13 + compiled = Tue_Oct_26_14:47:56_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = lys_qmmm.nw prefix = lys. - data base = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -119,8 +119,8 @@ task qmmm dft optimize ignore Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -139,14 +139,14 @@ task qmmm dft optimize ignore Directories used for fragment and segment files - /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/data/amber_s/ - /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/data/amber_x/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/ ./ Parameter files used to resolve force field parameters - /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/data/amber_s/amber.par - /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/data/amber_x/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par ./amber.par Using existing topology lys.top Topology lys.top @@ -167,7 +167,7 @@ task qmmm dft optimize ignore library name resolved from: .nwchemrc - library file name is: + library file name is: @@ -193,7 +193,7 @@ task qmmm dft optimize ignore excluded bq's qmmm:bq_exclude none link atom type qmmm:linkatm halogens optimization method qmmm:optimization bfgs - qmmm:region 1 qm + qmmm:region * qm ecp on link atoms qmmm:link_ecp auto interface api qmmm:interface qm ------------------------------------------------------ @@ -209,7 +209,7 @@ task qmmm dft optimize ignore library name resolved from: .nwchemrc - library file name is: + library file name is: ECP "ecp basis" -> "" (cartesian) ----- @@ -462,7 +462,7 @@ task qmmm dft optimize ignore Superposition of Atomic Density Guess ------------------------------------- - Sum of atomic energies: -93.38791217 + Sum of atomic energies: -69.81394616 Nuclear repulsion energy = 33.2670982305302 Bq nuclear interaction energy = 3.10912973986775 @@ -471,74 +471,176 @@ task qmmm dft optimize ignore Non-variational initial energy ------------------------------ - Total energy = -80.849705 - 1-e energy = -177.777193 - 2-e energy = 60.551261 - HOMO = -0.949226 - LUMO = -0.675722 + Total energy = -48.682121 + 1-e energy = -153.692146 + 2-e energy = 68.633798 + HOMO = -0.296021 + LUMO = -0.290597 Nuclear repulsion energy = 33.2670982305302 Bq nuclear interaction energy = 3.10912973986775 - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 38578 + Max. records in memory = 3 Max. records in file = 20842 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.453D+04 #integrals = 2.356D+05 #direct = 0.0% #cached =100.0% + +File balance: exchanges= 0 moved= 0 time= 0.0 + Nuclear repulsion energy = 33.2670982305302 Bq nuclear interaction energy = 3.10912973986775 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 38 Max. recs in file = 205741 + Max. records in memory = 11 Max. recs in file = 111154 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 32.76 32760906 + Stack Space remaining (MW): 32.76 32760657 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -84.8784079838 -1.21D+02 6.66D-02 1.54D+00 0.7 + d= 0,ls=0.0,diis 1 -77.7131048307 -1.14D+02 3.56D-01 4.75D+01 0.3 Nuclear repulsion energy = 33.2670982305302 Bq nuclear interaction energy = 3.10912973986775 - d= 0,ls=0.0,diis 2 -84.8192170679 5.92D-02 2.29D-02 1.54D+00 0.9 + d= 0,ls=0.0,diis 2 -61.8085622220 1.59D+01 2.02D-01 1.48D+02 0.4 Nuclear repulsion energy = 33.2670982305302 Bq nuclear interaction energy = 3.10912973986775 - d= 0,ls=0.0,diis 3 -84.9596159629 -1.40D-01 8.06D-03 2.13D-01 1.1 + d= 0,ls=0.5,diis 3 -82.7848656048 -2.10D+01 3.70D-02 1.46D+01 0.5 Nuclear repulsion energy = 33.2670982305302 Bq nuclear interaction energy = 3.10912973986775 - d= 0,ls=0.0,diis 4 -84.9747405889 -1.51D-02 4.38D-03 6.99D-02 1.4 + d= 0,ls=0.5,diis 4 -84.2840882258 -1.50D+00 3.54D-02 2.74D+00 0.6 Nuclear repulsion energy = 33.2670982305302 Bq nuclear interaction energy = 3.10912973986775 - d= 0,ls=0.0,diis 5 -84.9813992869 -6.66D-03 4.53D-04 2.26D-04 1.6 + d= 0,ls=0.5,diis 5 -84.7882854902 -5.04D-01 2.35D-02 1.50D-01 0.7 Nuclear repulsion energy = 33.2670982305302 Bq nuclear interaction energy = 3.10912973986775 - d= 0,ls=0.0,diis 6 -84.9814187755 -1.95D-05 2.71D-04 2.60D-05 1.8 + d= 0,ls=0.5,diis 6 -84.8708855646 -8.26D-02 1.63D-02 7.88D-02 0.7 Nuclear repulsion energy = 33.2670982305302 Bq nuclear interaction energy = 3.10912973986775 - d= 0,ls=0.0,diis 7 -84.9814219487 -3.17D-06 8.61D-05 4.30D-06 2.0 + d= 0,ls=0.5,diis 7 -84.9177429536 -4.69D-02 1.17D-02 4.14D-02 0.8 Nuclear repulsion energy = 33.2670982305302 Bq nuclear interaction energy = 3.10912973986775 - d= 0,ls=0.0,diis 8 -84.9814226057 -6.57D-07 3.11D-06 2.16D-08 2.3 + d= 0,ls=0.5,diis 8 -84.9434417611 -2.57D-02 8.28D-03 2.45D-02 0.9 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 9 -84.9590241985 -1.56D-02 5.55D-03 1.67D-02 1.0 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 10 -84.9679906828 -8.97D-03 3.82D-03 1.01D-02 1.1 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 11 -84.9727460493 -4.76D-03 3.08D-03 7.93D-03 1.1 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 12 -84.9759023487 -3.16D-03 2.18D-03 5.51D-03 1.2 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 13 -84.9776420580 -1.74D-03 1.77D-03 4.82D-03 1.3 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 14 -84.9788673280 -1.23D-03 1.45D-03 3.44D-03 1.4 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 15 -84.9797145478 -8.47D-04 1.19D-03 2.34D-03 1.5 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 16 -84.9802825824 -5.68D-04 9.38D-04 1.57D-03 1.6 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 17 -84.9806433301 -3.61D-04 7.54D-04 1.15D-03 1.6 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 18 -84.9808858081 -2.42D-04 6.15D-04 8.41D-04 1.7 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 19 -84.9810532941 -1.67D-04 4.95D-04 5.98D-04 1.8 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 20 -84.9811644534 -1.11D-04 4.09D-04 4.39D-04 1.9 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 21 -84.9812425972 -7.81D-05 3.42D-04 3.15D-04 2.0 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 22 -84.9812978217 -5.52D-05 2.85D-04 2.22D-04 2.1 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 23 -84.9813365643 -3.87D-05 2.38D-04 1.53D-04 2.1 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 24 -84.9813635000 -2.69D-05 1.95D-04 1.05D-04 2.2 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 25 -84.9813817404 -1.82D-05 1.61D-04 7.29D-05 2.3 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 26 -84.9813942428 -1.25D-05 1.34D-04 5.13D-05 2.4 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 27 -84.9814029477 -8.70D-06 1.11D-04 3.58D-05 2.5 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 28 -84.9814089190 -5.97D-06 9.20D-05 2.53D-05 2.5 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 29 -84.9814130745 -4.16D-06 7.72D-05 1.78D-05 2.6 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 30 -84.9814160093 -2.93D-06 6.47D-05 1.22D-05 2.7 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 31 -84.9814180605 -2.05D-06 5.38D-05 8.35D-06 2.8 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 32 -84.9814194683 -1.41D-06 4.48D-05 5.75D-06 2.9 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 33 -84.9814204437 -9.75D-07 3.73D-05 3.95D-06 3.0 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 34 -84.9814211164 -6.73D-07 3.09D-05 2.72D-06 3.0 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 35 -84.9814215787 -4.62D-07 2.57D-05 1.88D-06 3.1 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 36 -84.9814218975 -3.19D-07 2.14D-05 1.30D-06 3.2 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 37 -84.9814221185 -2.21D-07 1.77D-05 9.00D-07 3.3 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 38 -84.9814222707 -1.52D-07 1.47D-05 6.22D-07 3.4 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 39 -84.9814223756 -1.05D-07 1.22D-05 4.31D-07 3.5 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 40 -84.9814224481 -7.25D-08 1.02D-05 2.99D-07 3.5 + Nuclear repulsion energy = 33.2670982305302 + Bq nuclear interaction energy = 3.10912973986775 + d= 0,ls=0.5,diis 41 -84.9814224983 -5.02D-08 8.43D-06 2.07D-07 3.6 Nuclear repulsion energy = 33.2670982305302 Bq nuclear interaction energy = 3.10912973986775 - Total DFT energy = -84.981422605693 - One electron energy = -185.372327710246 - Coulomb energy = 75.629775696693 - Exchange-Corr. energy = -11.615098562538 + Total DFT energy = -84.981422532958 + One electron energy = -185.372595538622 + Coulomb energy = 75.630079047976 + Exchange-Corr. energy = -11.615134012710 Nuclear repulsion energy = 36.376227970398 - Numeric. integr. density = 16.000002919062 + Numeric. integr. density = 16.000002923773 - Total iterative time = 2.1s + Total iterative time = 3.6s @@ -551,182 +653,182 @@ task qmmm dft optimize ignore ----- ------------ --------------- ----- ------------ --------------- 16 -0.990044 2 N s - Vector 2 Occ=2.000000D+00 E=-4.915805D+00 + Vector 2 Occ=2.000000D+00 E=-4.915807D+00 MO Center= 3.4D-01, 2.3D+00, 6.6D-01, r^2= 1.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.857097 1 F s 10 -0.626298 1 F dxx - 13 -0.612804 1 F dyy 15 -0.600012 1 F dzz - 21 -0.369028 2 N s 1 0.337448 1 F s - 2 0.290733 1 F s 24 0.162568 2 N pz + 6 -1.857097 1 F s 10 0.626298 1 F dxx + 13 0.612804 1 F dyy 15 0.600012 1 F dzz + 21 0.369028 2 N s 1 -0.337448 1 F s + 2 -0.290733 1 F s 24 -0.162568 2 N pz - Vector 3 Occ=2.000000D+00 E=-1.262082D+00 + Vector 3 Occ=2.000000D+00 E=-1.262084D+00 MO Center= -1.3D-01, 3.1D+00, 1.7D+00, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.516253 2 N s 17 -0.428184 2 N s - 16 0.209710 2 N s 6 0.188693 1 F s + 21 -0.516252 2 N s 17 -0.428184 2 N s + 16 0.209710 2 N s 6 0.188695 1 F s - Vector 4 Occ=2.000000D+00 E=-9.142670D-01 + Vector 4 Occ=2.000000D+00 E=-9.142687D-01 MO Center= -4.1D-02, 3.0D+00, 1.5D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.356753 2 N pz 19 -0.271771 2 N py - 9 0.236975 1 F pz 6 -0.207755 1 F s - 24 -0.204349 2 N pz 5 0.203973 1 F pz - 8 0.184495 1 F py 18 0.167582 2 N px - 4 0.160803 1 F py 23 -0.155152 2 N py + 20 -0.356751 2 N pz 19 -0.271774 2 N py + 9 0.236976 1 F pz 6 -0.207753 1 F s + 24 -0.204347 2 N pz 5 0.203973 1 F pz + 8 0.184494 1 F py 18 0.167581 2 N px + 4 0.160802 1 F py 23 -0.155153 2 N py - Vector 5 Occ=2.000000D+00 E=-8.917968D-01 + Vector 5 Occ=2.000000D+00 E=-8.917985D-01 MO Center= -2.3D-01, 3.0D+00, 1.7D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.313344 2 N px 20 0.310350 2 N pz - 19 -0.214021 2 N py 22 0.194539 2 N px - 24 0.192564 2 N pz 35 -0.191307 5 H s - 31 0.182841 3 H s + 18 -0.313349 2 N px 20 -0.310350 2 N pz + 19 0.214015 2 N py 22 -0.194542 2 N px + 24 -0.192564 2 N pz 35 0.191308 5 H s + 31 -0.182839 3 H s - Vector 6 Occ=2.000000D+00 E=-8.892918D-01 + Vector 6 Occ=2.000000D+00 E=-8.892938D-01 MO Center= -1.5D-02, 3.2D+00, 1.7D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.343866 2 N py 18 0.338579 2 N px - 23 0.217906 2 N py 33 0.216952 4 H s - 22 0.213824 2 N px + 19 0.343868 2 N py 18 0.338575 2 N px + 23 0.217908 2 N py 33 0.216951 4 H s + 22 0.213821 2 N px - Vector 7 Occ=2.000000D+00 E=-7.041469D-01 - MO Center= 2.3D-01, 2.4D+00, 8.4D-01, r^2= 1.1D+00 + Vector 7 Occ=2.000000D+00 E=-7.041486D-01 + MO Center= 2.3D-01, 2.4D+00, 8.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.465663 1 F px 9 0.407845 1 F pz - 3 0.297566 1 F px 5 0.260733 1 F pz - 8 -0.248961 1 F py 4 -0.159219 1 F py + 7 0.465555 1 F px 9 0.408096 1 F pz + 3 0.297527 1 F px 5 0.260831 1 F pz + 8 -0.248750 1 F py 4 -0.159131 1 F py - Vector 8 Occ=2.000000D+00 E=-6.939749D-01 + Vector 8 Occ=2.000000D+00 E=-6.939767D-01 MO Center= 3.2D-01, 2.5D+00, 8.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.460092 1 F py 7 0.432021 1 F px - 4 0.306492 1 F py 3 0.276174 1 F px - 9 -0.212423 1 F pz + 8 -0.460029 1 F py 7 -0.432053 1 F px + 4 -0.306465 1 F py 3 -0.276186 1 F px + 9 0.212500 1 F pz - Vector 9 Occ=0.000000D+00 E=-6.019454D-01 + Vector 9 Occ=0.000000D+00 E=-6.019474D-01 MO Center= 3.1D-01, 2.3D+00, 7.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.577930 1 F pz 21 0.505924 2 N s - 6 -0.504975 1 F s 8 -0.481416 1 F py - 24 -0.450255 2 N pz 23 -0.355700 2 N py - 7 0.248634 1 F px 10 0.248356 1 F dxx - 15 0.245705 1 F dzz 13 0.242568 1 F dyy + 9 -0.577725 1 F pz 21 0.505922 2 N s + 6 -0.504973 1 F s 8 -0.481584 1 F py + 24 -0.450282 2 N pz 23 -0.355670 2 N py + 7 0.248780 1 F px 10 0.248358 1 F dxx + 15 0.245698 1 F dzz 13 0.242568 1 F dyy - Vector 10 Occ=0.000000D+00 E=-3.934916D-01 + Vector 10 Occ=0.000000D+00 E=-3.934925D-01 MO Center= -3.4D-01, 3.3D+00, 2.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.155797 2 N s 32 0.738514 3 H s - 36 0.723743 5 H s 34 0.623367 4 H s - 17 -0.339262 2 N s 24 -0.260842 2 N pz - 23 -0.164431 2 N py 31 0.158274 3 H s - 35 0.155947 5 H s + 21 -1.155796 2 N s 32 0.738512 3 H s + 36 0.723742 5 H s 34 0.623372 4 H s + 17 -0.339263 2 N s 24 -0.260843 2 N pz + 23 -0.164436 2 N py 31 0.158273 3 H s + 35 0.155946 5 H s - Vector 11 Occ=0.000000D+00 E=-3.355602D-01 + Vector 11 Occ=0.000000D+00 E=-3.355617D-01 MO Center= -6.1D-01, 3.0D+00, 2.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.997189 3 H s 36 -0.967750 5 H s - 24 -0.474049 2 N pz 22 -0.428961 2 N px - 23 0.358740 2 N py 20 -0.325464 2 N pz - 18 -0.293530 2 N px 19 0.245485 2 N py + 32 0.997188 3 H s 36 -0.967751 5 H s + 24 -0.474048 2 N pz 22 -0.428962 2 N px + 23 0.358738 2 N py 20 -0.325463 2 N pz + 18 -0.293531 2 N px 19 0.245483 2 N py 31 0.221324 3 H s 35 -0.215152 5 H s - Vector 12 Occ=0.000000D+00 E=-3.302066D-01 + Vector 12 Occ=0.000000D+00 E=-3.302084D-01 MO Center= 1.4D-01, 3.8D+00, 1.9D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.165212 4 H s 36 -0.559379 5 H s - 22 -0.530797 2 N px 32 -0.486436 3 H s + 34 1.165209 4 H s 36 -0.559379 5 H s + 22 -0.530795 2 N px 32 -0.486442 3 H s 23 -0.482025 2 N py 18 -0.368010 2 N px - 19 -0.329800 2 N py 33 0.266067 4 H s + 19 -0.329801 2 N py 33 0.266066 4 H s - Vector 13 Occ=0.000000D+00 E=-4.788840D-02 + Vector 13 Occ=0.000000D+00 E=-4.789087D-02 MO Center= 1.3D-01, 2.7D+00, 1.1D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.525560 2 N pz 21 0.468991 2 N s - 19 0.417873 2 N py 17 -0.362296 2 N s - 2 -0.346170 1 F s 10 0.277099 1 F dxx - 18 -0.237016 2 N px 13 0.220813 1 F dyy - 5 0.214596 1 F pz 24 -0.203147 2 N pz + 20 -0.525560 2 N pz 21 -0.468999 2 N s + 19 -0.417873 2 N py 17 0.362298 2 N s + 2 0.346169 1 F s 10 -0.277099 1 F dxx + 18 0.237016 2 N px 13 -0.220814 1 F dyy + 5 -0.214596 1 F pz 24 0.203148 2 N pz - Vector 14 Occ=0.000000D+00 E= 1.493150D-01 + Vector 14 Occ=0.000000D+00 E= 1.493142D-01 MO Center= -2.4D-01, 3.3D+00, 1.9D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.087282 2 N pz 6 0.972039 1 F s - 23 0.863067 2 N py 21 -0.540773 2 N s - 22 -0.488694 2 N px 20 -0.401051 2 N pz - 2 -0.320302 1 F s 19 -0.319937 2 N py - 9 0.278430 1 F pz 31 -0.256588 3 H s + 24 1.087281 2 N pz 6 0.972038 1 F s + 23 0.863066 2 N py 21 -0.540781 2 N s + 22 -0.488693 2 N px 20 -0.401049 2 N pz + 2 -0.320302 1 F s 19 -0.319936 2 N py + 9 0.278430 1 F pz 31 -0.256586 3 H s - Vector 15 Occ=0.000000D+00 E= 2.515336D-01 + Vector 15 Occ=0.000000D+00 E= 2.515324D-01 MO Center= -1.8D-01, 3.1D+00, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.932044 2 N px 33 0.667784 4 H s - 35 -0.564659 5 H s 23 -0.543280 2 N py - 18 0.431309 2 N px 26 0.307355 2 N dxy - 19 0.253669 2 N py 36 0.209326 5 H s - 34 -0.206017 4 H s 31 -0.160088 3 H s + 22 -0.932030 2 N px 33 0.667795 4 H s + 35 -0.564633 5 H s 23 -0.543310 2 N py + 18 0.431303 2 N px 26 0.307356 2 N dxy + 19 0.253683 2 N py 36 0.209312 5 H s + 34 -0.206020 4 H s 31 -0.160121 3 H s - Vector 16 Occ=0.000000D+00 E= 2.520879D-01 + Vector 16 Occ=0.000000D+00 E= 2.520868D-01 MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.737058 3 H s 24 0.683847 2 N pz - 23 -0.676400 2 N py 35 0.491441 5 H s - 22 0.349932 2 N px 20 -0.311352 2 N pz - 19 0.309385 2 N py 32 0.295776 3 H s - 33 0.220928 4 H s 29 0.207943 2 N dyz + 31 0.737047 3 H s 24 -0.683854 2 N pz + 23 0.676378 2 N py 35 -0.491467 5 H s + 22 -0.349979 2 N px 20 0.311356 2 N pz + 19 -0.309375 2 N py 32 -0.295765 3 H s + 33 -0.220897 4 H s 29 -0.207940 2 N dyz - Vector 17 Occ=0.000000D+00 E= 3.306548D-01 + Vector 17 Occ=0.000000D+00 E= 3.306533D-01 MO Center= -2.8D-01, 2.9D+00, 2.3D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.585401 3 H s 24 -1.095307 2 N pz - 36 -0.930439 5 H s 23 0.829958 2 N py - 22 -0.621909 2 N px 20 0.615440 2 N pz - 31 -0.591738 3 H s 19 -0.468823 2 N py - 18 0.351246 2 N px 21 -0.303657 2 N s + 32 -1.585284 3 H s 24 1.095267 2 N pz + 36 0.930701 5 H s 23 -0.829927 2 N py + 22 0.622101 2 N px 20 -0.615418 2 N pz + 31 0.591660 3 H s 19 0.468804 2 N py + 18 -0.351353 2 N px 21 0.303461 2 N s - Vector 18 Occ=0.000000D+00 E= 3.320280D-01 + Vector 18 Occ=0.000000D+00 E= 3.320269D-01 MO Center= -7.9D-01, 3.3D+00, 1.8D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.441035 5 H s 22 1.176375 2 N px - 21 -0.917350 2 N s 35 -0.682087 5 H s - 18 -0.660454 2 N px 32 0.652564 3 H s - 34 -0.591716 4 H s 17 0.443063 2 N s - 31 -0.416210 3 H s 23 0.307905 2 N py + 36 1.440860 5 H s 22 1.176316 2 N px + 21 -0.917297 2 N s 35 -0.682020 5 H s + 18 -0.660422 2 N px 32 0.652842 3 H s + 34 -0.591908 4 H s 17 0.443038 2 N s + 31 -0.416292 3 H s 23 0.308142 2 N py - Vector 19 Occ=0.000000D+00 E= 3.377176D-01 + Vector 19 Occ=0.000000D+00 E= 3.377160D-01 MO Center= 3.5D-01, 3.9D+00, 1.8D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.618758 4 H s 21 -1.051309 2 N s - 23 -0.896750 2 N py 33 -0.806854 4 H s - 22 -0.547774 2 N px 17 0.508823 2 N s - 19 0.501589 2 N py 18 0.312104 2 N px - 35 -0.253362 5 H s 31 -0.239755 3 H s + 34 -1.618693 4 H s 21 1.051410 2 N s + 23 0.896695 2 N py 33 0.806853 4 H s + 22 0.547675 2 N px 17 -0.508871 2 N s + 19 -0.501558 2 N py 18 -0.312048 2 N px + 35 0.253423 5 H s 31 0.239815 3 H s - Vector 20 Occ=0.000000D+00 E= 7.302261D-01 + Vector 20 Occ=0.000000D+00 E= 7.302251D-01 MO Center= -1.5D-01, 3.2D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -3.524892 2 N s 17 1.420006 2 N s - 6 -0.869722 1 F s 34 0.578208 4 H s - 36 0.565725 5 H s 15 0.563976 1 F dzz - 32 0.563786 3 H s 13 0.509264 1 F dyy + 21 -3.524890 2 N s 17 1.420006 2 N s + 6 -0.869726 1 F s 34 0.578208 4 H s + 36 0.565724 5 H s 15 0.563976 1 F dzz + 32 0.563786 3 H s 13 0.509265 1 F dyy 10 0.462532 1 F dxx 31 0.394283 3 H s Nuclear repulsion energy = 33.2670982305302 @@ -749,19 +851,19 @@ task qmmm dft optimize ignore - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -8.000000 17.000000 - 1 1 0 0 -0.308785 -0.587612 -0.587612 0.866439 - 1 0 1 0 5.899468 -43.079739 -43.079739 92.058946 - 1 0 0 1 3.258099 -20.020596 -20.020596 43.299292 + 1 1 0 0 -0.308422 -0.587431 -0.587431 0.866439 + 1 0 1 0 5.899056 -43.079945 -43.079945 92.058946 + 1 0 0 1 3.258613 -20.020339 -20.020339 43.299292 - 2 2 0 0 -6.461188 -8.208590 -8.208590 9.955992 - 2 1 1 0 -2.231434 -0.334476 -0.334476 -1.562481 - 2 1 0 1 -1.424403 2.161039 2.161039 -5.746480 - 2 0 2 0 29.210974 -243.214758 -243.214758 515.640489 - 2 0 1 1 20.375416 -113.928859 -113.928859 248.233135 - 2 0 0 2 5.075635 -64.499757 -64.499757 134.075149 + 2 2 0 0 -6.460690 -8.208341 -8.208341 9.955992 + 2 1 1 0 -2.230191 -0.333855 -0.333855 -1.562481 + 2 1 0 1 -1.423668 2.161406 2.161406 -5.746480 + 2 0 2 0 29.207510 -243.216490 -243.216490 515.640489 + 2 0 1 1 20.377142 -113.927996 -113.927996 248.233135 + 2 0 0 2 5.076811 -64.499169 -64.499169 134.075149 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -782,41 +884,38 @@ task qmmm dft optimize ignore atom coordinates gradient x y z x y z - 1 F_L 0.645341 4.386999 1.239660 0.074515 -0.068409 -0.127131 - 2 N -0.291963 6.008384 3.301351 -0.033350 0.043638 0.064776 - 3 H -0.186138 4.923681 5.181629 0.000668 -0.026591 0.049516 - 4 H 0.932580 7.799844 3.427963 0.030799 0.045784 0.003848 - 5 H -2.353654 6.567743 2.902619 -0.053613 0.014616 -0.007748 + 1 F_L 0.645341 4.386999 1.239660 0.074494 -0.068373 -0.127166 + 2 N -0.291963 6.008384 3.301351 -0.033317 0.043599 0.064818 + 3 H -0.186138 4.923681 5.181629 0.000664 -0.026581 0.049523 + 4 H 0.932580 7.799844 3.427963 0.030803 0.045781 0.003850 + 5 H -2.353654 6.567743 2.902619 -0.053613 0.014608 -0.007755 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.80 | + | CPU | 0.01 | 0.21 | ---------------------------------------- - | WALL | 0.02 | 0.80 | + | WALL | 0.01 | 0.21 | ---------------------------------------- Bq nuclear interaction energy = 3.56530332594311 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -84.981422606 (-.223119E+06 kjoule/mol) - quantum energy adjusted -0.981422606 (-.257673E+04 kjoule/mol) - quantum energy internal -85.599576210 (-.224742E+06 kjoule/mol) + quantum energy -84.981422533 (-.223119E+06 kjoule/mol) + quantum energy adjusted -0.981422533 (-.257672E+04 kjoule/mol) + quantum energy internal -85.599566879 (-.224742E+06 kjoule/mol) Bq-nuclear energy 3.565303326 (0.936070E+04 kjoule/mol) - Bq-electron energy -2.947149721 (-.773774E+04 kjoule/mol) + Bq-electron energy -2.947158980 (-.773777E+04 kjoule/mol) classical energy 0.053893347 (0.141497E+03 kjoule/mol) - total qmmm energy -0.927529259 (-.243523E+04 kjoule/mol) + total qmmm energy -0.927529186 (-.243523E+04 kjoule/mol) ------------------------------------------------------------------------ @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -0.92752926 0.0D+00 0.12896 0.05414 0.00000 0.00000 3.7 - +@ 0 -0.92752919 0.0D+00 0.12899 0.05414 0.00000 0.00000 4.9 + ok ok - Restricting large step in mode 1 eval= 3.5D-02 step= 7.9D-01 new= 3.0D-01 - Restricting large step in mode 12 eval= 4.2D-01 step= 3.0D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.82 Total number of active Bq charges 19 frozen_density,esp F F @@ -827,8 +926,434 @@ task qmmm dft optimize ignore QM/MM of Lys monomer - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 36 + number of shells: 18 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + F_L 0.50 49 6.0 434 + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 233 + 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 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 20840 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.470D+04 #integrals = 2.363D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 111143 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 0 + Stack Space remaining (MW): 32.76 32760657 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -84.9014211701 -1.26D+02 1.47D-01 2.42D+00 4.3 + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + d= 0,ls=0.0,diis 2 -85.0031550239 -1.02D-01 1.34D-02 1.26D-01 4.4 + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + d= 0,ls=0.0,diis 3 -84.9914453945 1.17D-02 9.00D-03 2.36D-01 4.5 + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + d= 0,ls=0.0,diis 4 -85.0122069237 -2.08D-02 1.17D-03 2.80D-03 4.6 + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + d= 0,ls=0.0,diis 5 -85.0124531149 -2.46D-04 5.70D-04 3.14D-04 4.7 + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + d= 0,ls=0.0,diis 6 -85.0124848957 -3.18D-05 1.45D-04 3.44D-06 4.8 + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + d= 0,ls=0.0,diis 7 -85.0124852115 -3.16D-07 6.51D-05 8.41D-07 4.9 + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + d= 0,ls=0.0,diis 8 -85.0124853502 -1.39D-07 1.68D-06 2.84D-09 4.9 + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + + + Total DFT energy = -85.012485350158 + One electron energy = -193.724543109920 + Coulomb energy = 79.662606940365 + Exchange-Corr. energy = -11.818345354348 + Nuclear repulsion energy = 40.867796173746 + + Numeric. integr. density = 16.000003690734 + + Total iterative time = 0.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.440896D+01 + MO Center= -1.2D-01, 3.1D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.989800 2 N s + + Vector 2 Occ=2.000000D+00 E=-4.981037D+00 + MO Center= 2.6D-01, 2.4D+00, 8.0D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.360264 1 F s 10 -0.705636 1 F dxx + 13 -0.684856 1 F dyy 15 -0.671284 1 F dzz + 21 -0.577179 2 N s 1 0.321098 1 F s + 24 0.251661 2 N pz 9 0.236125 1 F pz + 23 0.219020 2 N py 8 0.195686 1 F py + + Vector 3 Occ=2.000000D+00 E=-1.331375D+00 + MO Center= -5.7D-02, 3.0D+00, 1.5D+00, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.519006 2 N s 6 -0.452434 1 F s + 17 0.417016 2 N s 16 -0.207833 2 N s + + Vector 4 Occ=2.000000D+00 E=-9.874893D-01 + MO Center= -8.1D-02, 3.1D+00, 1.6D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.368505 2 N pz 6 0.320522 1 F s + 19 0.319706 2 N py 5 -0.193993 1 F pz + 24 0.190666 2 N pz 9 -0.180758 1 F pz + 21 0.169013 2 N s 23 0.164222 2 N py + 4 -0.157773 1 F py + + Vector 5 Occ=2.000000D+00 E=-9.411458D-01 + MO Center= -1.3D-01, 2.9D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.364954 2 N px 20 -0.261455 2 N pz + 7 -0.217645 1 F px 22 -0.204327 2 N px + 35 0.171637 5 H s 3 -0.166987 1 F px + 9 -0.161925 1 F pz + + Vector 6 Occ=2.000000D+00 E=-9.404583D-01 + MO Center= 3.3D-02, 3.0D+00, 1.5D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.341581 2 N py 18 0.264467 2 N px + 8 0.206958 1 F py 23 0.198277 2 N py + 20 -0.193141 2 N pz 33 0.166348 4 H s + 4 0.164395 1 F py 22 0.150496 2 N px + + Vector 7 Occ=2.000000D+00 E=-6.916732D-01 + MO Center= 3.3D-02, 2.6D+00, 1.1D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.505223 1 F px 9 -0.352177 1 F pz + 3 -0.309647 1 F px 5 -0.218203 1 F pz + 18 0.200714 2 N px 35 -0.192541 5 H s + 8 0.179406 1 F py + + Vector 8 Occ=2.000000D+00 E=-6.890042D-01 + MO Center= 2.1D-01, 2.7D+00, 1.1D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.437249 1 F py 7 0.364209 1 F px + 9 -0.298881 1 F pz 4 0.286210 1 F py + 3 0.219805 1 F px 19 -0.197358 2 N py + 33 -0.189762 4 H s 5 -0.168124 1 F pz + 23 -0.165129 2 N py + + Vector 9 Occ=0.000000D+00 E=-6.100046D-01 + MO Center= 2.4D-01, 2.4D+00, 8.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.157144 1 F s 21 0.814874 2 N s + 9 -0.648818 1 F pz 24 -0.632310 2 N pz + 8 -0.582171 1 F py 23 -0.523909 2 N py + 10 0.367459 1 F dxx 13 0.352378 1 F dyy + 15 0.347348 1 F dzz 22 0.271086 2 N px + + Vector 10 Occ=0.000000D+00 E=-3.745767D-01 + MO Center= -4.0D-01, 3.3D+00, 2.1D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.271583 2 N s 32 -0.810962 3 H s + 36 -0.781365 5 H s 34 -0.585196 4 H s + 17 0.317889 2 N s 24 0.294608 2 N pz + 22 -0.182240 2 N px 20 0.158805 2 N pz + + Vector 11 Occ=0.000000D+00 E=-3.288756D-01 + MO Center= -5.9D-01, 3.0D+00, 2.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.012133 3 H s 36 1.011675 5 H s + 24 0.472425 2 N pz 22 0.441446 2 N px + 23 -0.357681 2 N py 20 0.331181 2 N pz + 18 0.307286 2 N px 19 -0.248211 2 N py + 31 -0.204635 3 H s 35 0.203899 5 H s + + Vector 12 Occ=0.000000D+00 E=-3.142039D-01 + MO Center= 2.3D-01, 3.8D+00, 1.8D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.281007 4 H s 23 -0.520716 2 N py + 22 -0.520469 2 N px 36 -0.515884 5 H s + 32 -0.463863 3 H s 18 -0.369218 2 N px + 19 -0.348650 2 N py 33 0.247228 4 H s + 7 0.168643 1 F px 21 -0.164945 2 N s + + Vector 13 Occ=0.000000D+00 E= 5.437993D-02 + MO Center= -5.1D-02, 3.0D+00, 1.5D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.050386 2 N pz 21 -0.886086 2 N s + 23 0.884893 2 N py 6 0.845534 1 F s + 20 -0.547443 2 N pz 19 -0.442866 2 N py + 22 -0.441941 2 N px 17 0.368844 2 N s + 14 0.337871 1 F dyz 18 0.241722 2 N px + + Vector 14 Occ=0.000000D+00 E= 2.093042D-01 + MO Center= -1.0D-01, 3.0D+00, 1.6D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.004368 1 F s 24 0.620784 2 N pz + 2 -0.447260 1 F s 31 -0.431086 3 H s + 23 0.428645 2 N py 21 -0.422555 2 N s + 35 -0.408253 5 H s 22 -0.313073 2 N px + 29 0.284809 2 N dyz 10 0.257083 1 F dxx + + Vector 15 Occ=0.000000D+00 E= 2.543129D-01 + MO Center= -4.9D-02, 3.2D+00, 1.7D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.813086 2 N pz 22 0.788076 2 N px + 35 0.621212 5 H s 31 -0.605170 3 H s + 23 -0.598242 2 N py 20 -0.342799 2 N pz + 18 -0.320665 2 N px 19 0.239921 2 N py + 25 0.188335 2 N dxx 9 -0.187163 1 F pz + + Vector 16 Occ=0.000000D+00 E= 2.605717D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.963187 2 N py 22 0.920148 2 N px + 33 -0.765973 4 H s 18 -0.401654 2 N px + 19 -0.318074 2 N py 26 -0.306476 2 N dxy + 35 0.273435 5 H s 31 0.273281 3 H s + 7 -0.232515 1 F px 24 -0.184136 2 N pz + + Vector 17 Occ=0.000000D+00 E= 3.195356D-01 + MO Center= -5.1D-01, 3.1D+00, 2.1D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.423905 3 H s 36 -1.335651 5 H s + 24 -0.969353 2 N pz 22 -0.849942 2 N px + 23 0.717005 2 N py 20 0.512397 2 N pz + 31 -0.499711 3 H s 35 0.470102 5 H s + 18 0.454082 2 N px 19 -0.385590 2 N py + + Vector 18 Occ=0.000000D+00 E= 3.278332D-01 + MO Center= -6.7D-02, 3.6D+00, 1.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.522323 4 H s 22 -1.134224 2 N px + 36 -0.946833 5 H s 23 -0.883887 2 N py + 32 -0.817906 3 H s 18 0.584300 2 N px + 33 -0.535629 4 H s 19 0.493875 2 N py + 24 0.333732 2 N pz 35 0.322985 5 H s + + Vector 19 Occ=0.000000D+00 E= 3.848576D-01 + MO Center= -1.4D-01, 3.4D+00, 1.9D+00, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.787549 2 N s 34 0.987460 4 H s + 17 0.946222 2 N s 36 0.719096 5 H s + 32 0.699459 3 H s 33 -0.532821 4 H s + 23 -0.486069 2 N py 35 -0.484942 5 H s + 31 -0.481507 3 H s 24 -0.376562 2 N pz + + Vector 20 Occ=0.000000D+00 E= 7.626325D-01 + MO Center= -1.1D-01, 3.1D+00, 1.6D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -3.087123 2 N s 17 1.187878 2 N s + 24 -0.554872 2 N pz 34 0.536748 4 H s + 31 0.504441 3 H s 35 0.499478 5 H s + 36 0.469139 5 H s 32 0.462430 3 H s + 33 0.446128 4 H s 23 -0.434161 2 N py + + Nuclear repulsion energy = 37.8018977987479 + Bq nuclear interaction energy = 3.06589837499815 + + center of mass + -------------- + x = 0.04312180 y = 5.39811074 z = 2.54575965 + + moments of inertia (a.u.) + ------------------ + 45.991089292259 7.234373589757 8.644820998705 + 7.234373589757 35.456172204107 -17.000144353378 + 8.644820998705 -17.000144353378 29.319913604725 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -8.000000 17.000000 + + 1 1 0 0 -0.249072 -0.295364 -0.295364 0.341655 + 1 0 1 0 5.713234 -43.342072 -43.342072 92.397377 + 1 0 0 1 3.074307 -20.515746 -20.515746 44.105798 + + 2 2 0 0 -6.791826 -7.326522 -7.326522 7.861218 + 2 1 1 0 -1.814590 0.309861 0.309861 -2.434313 + 2 1 0 1 -1.137176 1.551340 1.551340 -4.239857 + 2 0 2 0 26.930894 -244.671670 -244.671670 516.274233 + 2 0 1 1 18.798508 -115.494233 -115.494233 249.786975 + 2 0 0 2 3.645789 -64.257401 -64.257401 132.160590 + + + Parallel integral file used 8 records with 0 large values + + Bq nuclear interaction energy = 3.50232436959516 +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -85.012485350 (-.223200E+06 kjoule/mol) + quantum energy adjusted -1.012485350 (-.265828E+04 kjoule/mol) + quantum energy internal -85.614827061 (-.224782E+06 kjoule/mol) + Bq-nuclear energy 3.502324370 (0.919535E+04 kjoule/mol) + Bq-electron energy -2.899982658 (-.761390E+04 kjoule/mol) + classical energy 0.063768990 (0.167425E+03 kjoule/mol) + total qmmm energy -0.948716360 (-.249085E+04 kjoule/mol) +------------------------------------------------------------------------ + + Line search: + step= 1.00 grad=-8.8D-02 hess= 6.7D-02 energy= -0.948716 mode=downhill + new step= 0.66 predicted energy= -0.956493 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.28763733 2.36985914 0.74592410 + 2 N 7.0000 -0.12897562 3.15137261 1.70178736 + 3 H 1.0000 -0.09866740 2.62411315 2.70749163 + 4 H 1.0000 0.47182791 4.09571471 1.81109974 + 5 H 1.0000 -1.20821351 3.46501476 1.54154786 + + Atomic Mass + ----------- + + C 12.000000 + N 14.003070 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 32.4568364108 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0227870539 87.8034832457 42.4209382309 + + Total number of active Bq charges 19 + frozen_density,esp F F + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Nuclear repulsion energy = 36.0842608228959 + Bq nuclear interaction energy = 3.08091051283892 Caching 1-el integrals General Information @@ -862,8 +1387,8 @@ task qmmm dft optimize ignore Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- F_L 0.50 49 7.0 434 - N 0.65 49 5.0 434 - H 0.35 45 6.0 434 + N 0.65 49 6.0 434 + H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 @@ -891,277 +1416,281 @@ task qmmm dft optimize ignore XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 + Nuclear repulsion energy = 36.0842608228959 + Bq nuclear interaction energy = 3.08091051283892 Loading old vectors from job with title : QM/MM of Lys monomer - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 - Time after variat. SCF: 3.6 - Time prior to 1st pass: 3.6 + Nuclear repulsion energy = 36.0842608228959 + Bq nuclear interaction energy = 3.08091051283892 + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 38575 + Max. records in memory = 3 Max. records in file = 20840 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.468D+04 #integrals = 2.361D+05 #direct = 0.0% #cached =100.0% + #quartets = 1.470D+04 #integrals = 2.362D+05 #direct = 0.0% #cached =100.0% - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + Nuclear repulsion energy = 36.0842608228959 + Bq nuclear interaction energy = 3.08091051283892 + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 38 Max. recs in file = 205720 + Max. records in memory = 11 Max. recs in file = 111143 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 32.76 32760906 + Stack Space remaining (MW): 32.76 32760657 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -84.9745208728 -1.24D+02 8.04D-02 1.10D+00 4.1 - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 - d= 0,ls=0.0,diis 2 -85.0212620294 -4.67D-02 1.25D-02 9.27D-02 4.3 - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 - d= 0,ls=0.0,diis 3 -85.0103917826 1.09D-02 7.08D-03 2.02D-01 4.6 - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 - d= 0,ls=0.0,diis 4 -85.0293492986 -1.90D-02 1.67D-03 8.01D-04 4.8 - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 - d= 0,ls=0.0,diis 5 -85.0294187958 -6.95D-05 7.33D-04 2.29D-04 5.0 - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 - d= 0,ls=0.0,diis 6 -85.0294478618 -2.91D-05 1.09D-04 4.02D-06 5.3 - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 - d= 0,ls=0.0,diis 7 -85.0294483154 -4.54D-07 3.17D-05 4.23D-07 5.5 - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 - d= 0,ls=0.0,diis 8 -85.0294483797 -6.43D-08 3.57D-06 3.46D-09 5.7 - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 + d= 0,ls=0.0,diis 1 -84.9940189717 -1.24D+02 5.10D-02 5.69D-01 5.2 + Nuclear repulsion energy = 36.0842608228959 + Bq nuclear interaction energy = 3.08091051283892 + d= 0,ls=0.0,diis 2 -85.0146013868 -2.06D-02 8.08D-03 6.31D-02 5.3 + Nuclear repulsion energy = 36.0842608228959 + Bq nuclear interaction energy = 3.08091051283892 + d= 0,ls=0.0,diis 3 -85.0112556340 3.35D-03 5.11D-03 8.76D-02 5.4 + Nuclear repulsion energy = 36.0842608228959 + Bq nuclear interaction energy = 3.08091051283892 + d= 0,ls=0.0,diis 4 -85.0190524913 -7.80D-03 6.95D-04 1.94D-03 5.4 + Nuclear repulsion energy = 36.0842608228959 + Bq nuclear interaction energy = 3.08091051283892 + d= 0,ls=0.0,diis 5 -85.0192316957 -1.79D-04 2.71D-04 1.07D-04 5.5 + Nuclear repulsion energy = 36.0842608228959 + Bq nuclear interaction energy = 3.08091051283892 + d= 0,ls=0.0,diis 6 -85.0192432005 -1.15D-05 1.83D-05 4.02D-07 5.6 + Nuclear repulsion energy = 36.0842608228959 + Bq nuclear interaction energy = 3.08091051283892 + d= 0,ls=0.0,diis 7 -85.0192432576 -5.72D-08 6.25D-06 3.02D-09 5.7 + Nuclear repulsion energy = 36.0842608228959 + Bq nuclear interaction energy = 3.08091051283892 - Total DFT energy = -85.029448379661 - One electron energy = -191.031901572295 - Coulomb energy = 78.365691798854 - Exchange-Corr. energy = -11.762825589948 - Nuclear repulsion energy = 39.399586983729 + Total DFT energy = -85.019243257609 + One electron energy = -190.609655139912 + Coulomb energy = 78.162763915079 + Exchange-Corr. energy = -11.737523368511 + Nuclear repulsion energy = 39.165171335735 - Numeric. integr. density = 16.000002930031 + Numeric. integr. density = 16.000004043803 - Total iterative time = 2.1s + Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.441019D+01 - MO Center= -1.2D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Vector 1 Occ=2.000000D+00 E=-1.441277D+01 + MO Center= -1.3D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.989861 2 N s + 16 -0.989905 2 N s - Vector 2 Occ=2.000000D+00 E=-4.951693D+00 - MO Center= 2.6D-01, 2.3D+00, 8.2D-01, r^2= 1.7D-01 + Vector 2 Occ=2.000000D+00 E=-4.954005D+00 + MO Center= 2.9D-01, 2.4D+00, 7.5D-01, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.145976 1 F s 10 -0.674046 1 F dxx - 13 -0.649692 1 F dyy 15 -0.646693 1 F dzz - 21 -0.491766 2 N s 1 0.327919 1 F s - 23 0.216070 2 N py 2 0.215515 1 F s - 24 0.190965 2 N pz 9 0.188828 1 F pz + 6 -2.152838 1 F s 10 0.674198 1 F dxx + 13 0.656445 1 F dyy 15 0.643131 1 F dzz + 21 0.494225 2 N s 1 -0.327687 1 F s + 24 -0.216417 2 N pz 2 -0.213980 1 F s + 9 -0.202704 1 F pz 23 -0.181106 2 N py - Vector 3 Occ=2.000000D+00 E=-1.310890D+00 - MO Center= -8.8D-02, 3.0D+00, 1.6D+00, r^2= 7.2D-01 + Vector 3 Occ=2.000000D+00 E=-1.302961D+00 + MO Center= -8.2D-02, 3.0D+00, 1.6D+00, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.505695 2 N s 17 0.420110 2 N s - 6 -0.317120 1 F s 16 -0.208438 2 N s + 21 0.512618 2 N s 17 0.419024 2 N s + 6 -0.332768 1 F s 16 -0.208401 2 N s - Vector 4 Occ=2.000000D+00 E=-9.663295D-01 - MO Center= -4.8D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 + Vector 4 Occ=2.000000D+00 E=-9.622442D-01 + MO Center= -6.7D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.387768 2 N py 20 -0.291798 2 N pz - 6 -0.285047 1 F s 23 -0.212201 2 N py - 9 0.196972 1 F pz 5 0.191813 1 F pz - 4 0.163918 1 F py 8 0.158569 1 F py - 24 -0.156989 2 N pz + 20 -0.361859 2 N pz 19 -0.305559 2 N py + 6 -0.279837 1 F s 9 0.204228 1 F pz + 5 0.199409 1 F pz 24 -0.193327 2 N pz + 23 -0.162590 2 N py 4 0.158705 1 F py + 8 0.158464 1 F py 18 0.151856 2 N px - Vector 5 Occ=2.000000D+00 E=-9.273730D-01 - MO Center= -1.2D-01, 2.9D+00, 1.6D+00, r^2= 1.1D+00 + Vector 5 Occ=2.000000D+00 E=-9.190501D-01 + MO Center= -1.6D-01, 3.0D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.371433 2 N pz 18 -0.225982 2 N px - 24 -0.210708 2 N pz 19 0.204594 2 N py - 31 -0.195310 3 H s + 18 0.343328 2 N px 20 0.283518 2 N pz + 22 0.203062 2 N px 7 0.182943 1 F px + 35 -0.180196 5 H s 24 0.167511 2 N pz + 19 -0.165106 2 N py 9 0.153540 1 F pz - Vector 6 Occ=2.000000D+00 E=-9.250343D-01 - MO Center= -5.1D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 + Vector 6 Occ=2.000000D+00 E=-9.180024D-01 + MO Center= 1.8D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.413677 2 N px 22 -0.244562 2 N px - 19 -0.223232 2 N py 33 -0.176998 4 H s - 7 -0.172448 1 F px 8 -0.153931 1 F py + 19 -0.338707 2 N py 18 -0.298968 2 N px + 23 -0.206453 2 N py 33 -0.186083 4 H s + 22 -0.179506 2 N px 8 -0.179103 1 F py + 20 0.163042 2 N pz - Vector 7 Occ=2.000000D+00 E=-6.993296D-01 - MO Center= 1.6D-01, 2.5D+00, 1.0D+00, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-6.982893D-01 + MO Center= 1.0D-01, 2.6D+00, 1.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.639091 1 F px 3 -0.399285 1 F px - 18 0.210188 2 N px 35 -0.157831 5 H s + 7 0.468507 1 F px 9 0.389292 1 F pz + 3 0.292777 1 F px 5 0.243621 1 F pz + 8 -0.228722 1 F py 18 -0.170990 2 N px + 35 0.166856 5 H s - Vector 8 Occ=2.000000D+00 E=-6.941584D-01 - MO Center= 1.8D-01, 2.5D+00, 1.1D+00, r^2= 1.2D+00 + Vector 8 Occ=2.000000D+00 E=-6.928596D-01 + MO Center= 2.5D-01, 2.6D+00, 1.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.511737 1 F pz 8 -0.418339 1 F py - 5 0.312086 1 F pz 4 -0.273347 1 F py - 31 -0.170085 3 H s 19 0.166288 2 N py - 20 -0.160875 2 N pz + 8 0.436554 1 F py 7 0.416808 1 F px + 4 0.288330 1 F py 3 0.258244 1 F px + 9 -0.244838 1 F pz 19 -0.175455 2 N py + 33 -0.174740 4 H s - Vector 9 Occ=0.000000D+00 E=-6.014277D-01 - MO Center= 2.4D-01, 2.3D+00, 8.3D-01, r^2= 1.3D+00 + Vector 9 Occ=0.000000D+00 E=-6.043346D-01 + MO Center= 2.7D-01, 2.4D+00, 7.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.872362 1 F s 21 -0.665151 2 N s - 8 0.620911 1 F py 9 0.562320 1 F pz - 24 0.533368 2 N pz 23 0.502051 2 N py - 10 -0.320488 1 F dxx 13 -0.308106 1 F dyy - 15 -0.304832 1 F dzz 7 -0.226430 1 F px + 6 -0.893322 1 F s 21 0.692775 2 N s + 9 -0.628869 1 F pz 24 -0.564511 2 N pz + 8 -0.547024 1 F py 23 -0.458618 2 N py + 10 0.325614 1 F dxx 13 0.313752 1 F dyy + 15 0.311580 1 F dzz 7 0.256917 1 F px - Vector 10 Occ=0.000000D+00 E=-3.719494D-01 - MO Center= -3.6D-01, 3.2D+00, 2.1D+00, r^2= 2.8D+00 + Vector 10 Occ=0.000000D+00 E=-3.807012D-01 + MO Center= -3.8D-01, 3.3D+00, 2.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.310548 2 N s 32 0.861736 3 H s - 36 0.763182 5 H s 34 0.593574 4 H s - 17 -0.327680 2 N s 24 -0.296541 2 N pz - 22 0.158934 2 N px 31 0.153193 3 H s + 21 1.230816 2 N s 32 -0.786694 3 H s + 36 -0.763452 5 H s 34 -0.600687 4 H s + 17 0.328506 2 N s 24 0.285550 2 N pz + 22 -0.169026 2 N px 23 0.154414 2 N py + 31 -0.152211 3 H s - Vector 11 Occ=0.000000D+00 E=-3.231949D-01 - MO Center= -5.7D-01, 3.0D+00, 2.1D+00, r^2= 2.4D+00 + Vector 11 Occ=0.000000D+00 E=-3.313469D-01 + MO Center= -6.0D-01, 3.0D+00, 2.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.075631 3 H s 36 1.016566 5 H s - 24 0.470469 2 N pz 23 -0.465810 2 N py - 22 0.396991 2 N px 20 0.324027 2 N pz - 19 -0.282266 2 N py 18 0.252714 2 N px - 34 0.216452 4 H s 31 -0.215358 3 H s + 32 -1.006991 3 H s 36 0.998275 5 H s + 24 0.472848 2 N pz 22 0.438238 2 N px + 23 -0.356421 2 N py 20 0.327710 2 N pz + 18 0.302031 2 N px 19 -0.245208 2 N py + 31 -0.211681 3 H s 35 0.209609 5 H s - Vector 12 Occ=0.000000D+00 E=-3.066261D-01 - MO Center= 1.7D-01, 3.8D+00, 1.8D+00, r^2= 2.2D+00 + Vector 12 Occ=0.000000D+00 E=-3.201591D-01 + MO Center= 2.0D-01, 3.8D+00, 1.8D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.316698 4 H s 36 -0.664250 5 H s - 22 -0.594885 2 N px 23 -0.490539 2 N py - 18 -0.402647 2 N px 32 -0.366105 3 H s - 19 -0.297171 2 N py 33 0.245770 4 H s - 7 0.158950 1 F px + 34 1.241679 4 H s 36 -0.529622 5 H s + 22 -0.524267 2 N px 23 -0.507596 2 N py + 32 -0.475777 3 H s 18 -0.366746 2 N px + 19 -0.340701 2 N py 33 0.256016 4 H s - Vector 13 Occ=0.000000D+00 E= 3.960935D-02 - MO Center= 1.4D-03, 2.9D+00, 1.4D+00, r^2= 1.3D+00 + Vector 13 Occ=0.000000D+00 E= 4.213546D-02 + MO Center= -1.7D-05, 2.9D+00, 1.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.727047 2 N s 23 -0.678982 2 N py - 24 -0.671456 2 N pz 20 0.602223 2 N pz - 19 0.531540 2 N py 17 -0.418840 2 N s - 6 -0.394180 1 F s 14 -0.341658 1 F dyz - 22 0.282618 2 N px 18 -0.258977 2 N px + 24 0.772724 2 N pz 21 -0.738666 2 N s + 23 0.640039 2 N py 20 -0.618093 2 N pz + 19 -0.500609 2 N py 6 0.448316 1 F s + 17 0.425294 2 N s 14 0.335183 1 F dyz + 22 -0.331913 2 N px 18 0.272694 2 N px - Vector 14 Occ=0.000000D+00 E= 1.424038D-01 - MO Center= -1.1D-01, 3.1D+00, 1.7D+00, r^2= 1.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.536903D-01 + MO Center= -1.1D-01, 3.1D+00, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.065232 1 F s 24 -0.940413 2 N pz - 23 -0.718706 2 N py 21 0.434741 2 N s - 31 0.424434 3 H s 2 0.423001 1 F s - 22 0.411691 2 N px 35 0.269339 5 H s - 8 -0.263052 1 F py 10 -0.246718 1 F dxx + 6 -1.127770 1 F s 24 -0.912759 2 N pz + 23 -0.732924 2 N py 21 0.471392 2 N s + 2 0.450526 1 F s 22 0.404109 2 N px + 31 0.316386 3 H s 35 0.310109 5 H s + 9 -0.258406 1 F pz 33 0.256228 4 H s - Vector 15 Occ=0.000000D+00 E= 2.420956D-01 - MO Center= -1.0D-01, 3.3D+00, 1.6D+00, r^2= 1.7D+00 + Vector 15 Occ=0.000000D+00 E= 2.553438D-01 + MO Center= -1.0D-01, 3.2D+00, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.747126 2 N px 24 -0.711863 2 N pz - 23 0.700723 2 N py 35 -0.687185 5 H s - 31 0.530111 3 H s 20 0.355780 2 N pz - 18 0.273367 2 N px 19 -0.232567 2 N py - 9 0.210715 1 F pz 25 -0.197107 2 N dxx + 22 -0.716768 2 N px 24 -0.700967 2 N pz + 35 -0.661637 5 H s 31 0.629631 3 H s + 23 0.481566 2 N py 18 0.303813 2 N px + 20 0.299153 2 N pz 36 0.221370 5 H s + 32 -0.215569 3 H s 19 -0.203399 2 N py - Vector 16 Occ=0.000000D+00 E= 2.508798D-01 - MO Center= -1.1D-01, 3.2D+00, 1.7D+00, r^2= 1.8D+00 + Vector 16 Occ=0.000000D+00 E= 2.574184D-01 + MO Center= -1.6D-01, 3.1D+00, 1.7D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.954823 2 N py 33 0.812065 4 H s - 22 -0.808004 2 N px 18 0.352692 2 N px - 26 0.316082 2 N dxy 19 0.288108 2 N py - 6 -0.272869 1 F s 35 -0.269878 5 H s - 31 -0.219680 3 H s 7 0.212970 1 F px + 23 -0.828850 2 N py 22 -0.799620 2 N px + 33 0.751760 4 H s 31 -0.373147 3 H s + 18 0.347516 2 N px 19 0.325661 2 N py + 35 -0.317055 5 H s 26 0.301874 2 N dxy + 24 0.232298 2 N pz 34 -0.190134 4 H s - Vector 17 Occ=0.000000D+00 E= 3.364089D-01 - MO Center= -4.4D-01, 3.0D+00, 2.1D+00, r^2= 2.4D+00 + Vector 17 Occ=0.000000D+00 E= 3.261843D-01 + MO Center= -4.7D-01, 3.1D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.488113 3 H s 36 -1.247663 5 H s - 24 -1.014204 2 N pz 23 0.769168 2 N py - 22 -0.758829 2 N px 20 0.556009 2 N pz - 31 -0.508048 3 H s 35 0.446119 5 H s - 19 -0.443451 2 N py 18 0.418235 2 N px + 32 1.415165 3 H s 36 -1.285052 5 H s + 24 -1.030078 2 N pz 22 -0.879069 2 N px + 23 0.775912 2 N py 20 0.556120 2 N pz + 18 0.476081 2 N px 31 -0.462701 3 H s + 19 -0.420865 2 N py 35 0.410850 5 H s - Vector 18 Occ=0.000000D+00 E= 3.454358D-01 - MO Center= -1.7D-01, 3.5D+00, 1.9D+00, r^2= 2.5D+00 + Vector 18 Occ=0.000000D+00 E= 3.324188D-01 + MO Center= -1.8D-01, 3.5D+00, 1.9D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.459418 4 H s 22 1.308472 2 N px - 36 1.117519 5 H s 23 0.795837 2 N py - 32 0.735216 3 H s 18 -0.697855 2 N px - 33 0.460219 4 H s 19 -0.446527 2 N py - 35 -0.353320 5 H s 21 -0.338399 2 N s + 34 -1.415017 4 H s 22 1.187883 2 N px + 36 1.007403 5 H s 23 0.902823 2 N py + 32 0.833518 3 H s 18 -0.635026 2 N px + 19 -0.495415 2 N py 33 0.427235 4 H s + 35 -0.369941 5 H s 24 -0.325772 2 N pz - Vector 19 Occ=0.000000D+00 E= 3.848746D-01 - MO Center= -1.1D-01, 3.4D+00, 1.9D+00, r^2= 2.4D+00 + Vector 19 Occ=0.000000D+00 E= 3.641488D-01 + MO Center= -8.7D-02, 3.5D+00, 1.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.664757 2 N s 34 1.065379 4 H s - 17 0.862293 2 N s 32 0.665500 3 H s - 36 0.654814 5 H s 23 -0.585970 2 N py - 31 -0.568804 3 H s 33 -0.565690 4 H s - 35 -0.507539 5 H s 24 -0.288933 2 N pz + 21 1.618823 2 N s 34 -1.076549 4 H s + 17 -0.828604 2 N s 36 -0.661327 5 H s + 32 -0.631456 3 H s 33 0.628341 4 H s + 35 0.510418 5 H s 23 0.504477 2 N py + 31 0.502146 3 H s 24 0.310905 2 N pz - Vector 20 Occ=0.000000D+00 E= 7.577026D-01 + Vector 20 Occ=0.000000D+00 E= 7.519573D-01 MO Center= -1.7D-01, 3.2D+00, 1.8D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -3.514958 2 N s 17 1.284088 2 N s - 34 0.626156 4 H s 36 0.574517 5 H s - 31 0.531839 3 H s 32 0.507125 3 H s - 15 0.491985 1 F dzz 35 0.453190 5 H s - 24 -0.431801 2 N pz 6 -0.427250 1 F s + 21 3.470757 2 N s 17 -1.317325 2 N s + 34 -0.580285 4 H s 36 -0.539236 5 H s + 32 -0.535222 3 H s 6 0.485124 1 F s + 31 -0.480081 3 H s 35 -0.476839 5 H s + 24 0.454897 2 N pz 33 -0.442998 4 H s - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 + Nuclear repulsion energy = 36.0842608228959 + Bq nuclear interaction energy = 3.08091051283892 center of mass -------------- - x = 0.04197507 y = 5.32388221 z = 2.58364739 + x = 0.05234350 y = 5.39262567 z = 2.53179835 moments of inertia (a.u.) ------------------ - 51.388957064388 8.747707949377 8.665035637660 - 8.747707949377 35.022413935091 -20.058463573061 - 8.665035637660 -20.058463573061 35.172000486436 + 50.893731937015 8.351185615462 10.217341351093 + 8.351185615462 39.732091551722 -19.122181887710 + 10.217341351093 -19.122181887710 31.937145145496 Multipole analysis of the density --------------------------------- @@ -1170,87 +1699,19 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -8.000000 17.000000 - 1 1 0 0 -0.282852 -0.325316 -0.325316 0.367779 - 1 0 1 0 5.694545 -42.692354 -42.692354 91.079253 - 1 0 0 1 3.200509 -20.738673 -20.738673 44.677855 + 1 1 0 0 -0.272848 -0.396808 -0.396808 0.520769 + 1 0 1 0 5.788823 -43.246522 -43.246522 92.281868 + 1 0 0 1 3.148317 -20.341107 -20.341107 43.830530 - 2 2 0 0 -6.794650 -7.301233 -7.301233 7.807815 - 2 1 1 0 -2.040815 0.579301 0.579301 -3.199416 - 2 1 0 1 -1.115154 1.492787 1.492787 -4.100729 - 2 0 2 0 27.210680 -239.132549 -239.132549 505.475777 - 2 0 1 1 19.482035 -115.842819 -115.842819 251.167673 - 2 0 0 2 4.086204 -65.302669 -65.302669 134.691542 + 2 2 0 0 -6.672098 -7.599411 -7.599411 8.526724 + 2 1 1 0 -1.985198 0.054529 0.054529 -2.094256 + 2 1 0 1 -1.254105 1.711400 1.711400 -4.676905 + 2 0 2 0 27.841292 -244.086693 -244.086693 516.014678 + 2 0 1 1 19.437748 -114.873607 -114.873607 249.184962 + 2 0 0 2 4.212590 -64.233981 -64.233981 132.680552 - Parallel integral file used 6 records with 0 large values - - Bq nuclear interaction energy = 3.49112531584215 ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -85.029448380 (-.223245E+06 kjoule/mol) - quantum energy adjusted -1.029448380 (-.270282E+04 kjoule/mol) - quantum energy internal -85.623591205 (-.224805E+06 kjoule/mol) - Bq-nuclear energy 3.491125316 (0.916595E+04 kjoule/mol) - Bq-electron energy -2.896982490 (-.760603E+04 kjoule/mol) - classical energy 0.066511447 (0.174626E+03 kjoule/mol) - total qmmm energy -0.962936933 (-.252819E+04 kjoule/mol) ------------------------------------------------------------------------- - - Line search: - step= 0.82 grad=-9.2D-02 hess= 6.0D-02 energy= -0.962937 mode=accept - new step= 0.82 predicted energy= -0.962937 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.26229286 2.27470964 0.81475317 - 2 N 7.0000 -0.12211563 3.15943204 1.70238348 - 3 H 1.0000 -0.09798658 2.61709861 2.66854074 - 4 H 1.0000 0.47840221 4.06295237 1.81513531 - 5 H 1.0000 -1.16703592 3.47802589 1.53887201 - - Atomic Mass - ----------- - - C 12.000000 - N 14.003070 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 32.7217157794 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.1278826336 86.7806752305 43.1381951858 - - Total number of active Bq charges 19 - frozen_density,esp F F - - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Nuclear repulsion energy = 36.3441295494016 - Bq nuclear interaction energy = 3.05545743432717 - - The DFT is already converged - - Total DFT energy = -85.029448379661 + Parallel integral file used 8 records with 0 large values @@ -1271,20 +1732,20 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 F_L 0.495662 4.298578 1.539660 0.027898 -0.006457 -0.011564 - 2 N -0.230765 5.970461 3.217038 0.007456 0.002543 -0.028299 - 3 H -0.185168 4.945599 5.042811 0.003106 -0.025019 0.022039 - 4 H 0.904049 7.677867 3.430108 0.010236 0.022506 0.006777 - 5 H -2.205378 6.572516 2.908046 -0.029958 0.010145 -0.001438 + 1 F_L 0.543556 4.478384 1.409592 0.025712 0.008741 -0.024841 + 2 N -0.243729 5.955231 3.215912 0.015898 -0.030523 -0.035616 + 3 H -0.186454 4.958855 5.116417 -0.001318 -0.019472 0.040779 + 4 H 0.891625 7.739779 3.422482 0.020445 0.034949 0.005950 + 5 H -2.283192 6.547928 2.913103 -0.043243 0.012358 -0.003368 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.83 | + | CPU | 0.01 | 0.21 | ---------------------------------------- - | WALL | 0.02 | 0.83 | + | WALL | 0.01 | 0.21 | ---------------------------------------- - Bq nuclear interaction energy = 3.49112531584215 + Bq nuclear interaction energy = 3.52418406854678 Calculating forces on classical charges --------------------------------------- Total number of charges 19 @@ -1295,29 +1756,6 @@ QM/MM of Lys monomer QM/MM of Lys monomer - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 0.0216341 Y = 5.3576031 Z = 2.6281091 - - Dipole moment 0.7306730793 A.U. - DMX -0.3044861554 DMXEFC 0.0000000000 - DMY 0.3369420980 DMYEFC 0.0000000000 - DMZ 0.5723996440 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7306730793 A.U. - - Dipole moment 1.8571997562 Debye(s) - DMX -0.7739324598 DMXEFC 0.0000000000 - DMY 0.8564278609 DMYEFC 0.0000000000 - DMZ 1.4549057705 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8571997562 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -1330,23 +1768,21 @@ QM/MM of Lys monomer ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -85.029448380 (-.223245E+06 kjoule/mol) - quantum energy adjusted -1.029448380 (-.270282E+04 kjoule/mol) - quantum energy internal -85.623591205 (-.224805E+06 kjoule/mol) - Bq-nuclear energy 3.491125316 (0.916595E+04 kjoule/mol) - Bq-electron energy -2.896982490 (-.760603E+04 kjoule/mol) - classical energy 0.066511447 (0.174626E+03 kjoule/mol) - total qmmm energy -0.962936933 (-.252819E+04 kjoule/mol) + quantum energy -85.019243258 (-.223218E+06 kjoule/mol) + quantum energy adjusted -1.019243258 (-.267602E+04 kjoule/mol) + quantum energy internal -85.626830657 (-.224813E+06 kjoule/mol) + Bq-nuclear energy 3.524184069 (0.925275E+04 kjoule/mol) + Bq-electron energy -2.916596670 (-.765752E+04 kjoule/mol) + classical energy 0.057930581 (0.152097E+03 kjoule/mol) + total qmmm energy -0.961312677 (-.252393E+04 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -0.96293693 -3.5D-02 0.05434 0.02483 0.11255 0.30000 7.3 +@ 1 -0.96131268 -3.4D-02 0.04313 0.02558 0.07133 0.16993 7.1 - Restricting large step in mode 1 eval= 4.7D-02 step= 1.2D+00 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.77 Total number of active Bq charges 19 frozen_density,esp F F @@ -1357,8 +1793,8 @@ QM/MM of Lys monomer QM/MM of Lys monomer - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 Caching 1-el integrals General Information @@ -1421,280 +1857,284 @@ QM/MM of Lys monomer XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 Loading old vectors from job with title : QM/MM of Lys monomer - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 - Time after variat. SCF: 7.1 - Time prior to 1st pass: 7.1 + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 38575 + Max. records in memory = 3 Max. records in file = 20840 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.470D+04 #integrals = 2.363D+05 #direct = 0.0% #cached =100.0% + #quartets = 1.468D+04 #integrals = 2.361D+05 #direct = 0.0% #cached =100.0% - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 38 Max. recs in file = 205720 + Max. records in memory = 11 Max. recs in file = 111143 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 32.76 32760906 + Stack Space remaining (MW): 32.76 32760657 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -84.9686886892 -1.26D+02 5.58D-02 9.23D-01 7.6 - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 - d= 0,ls=0.0,diis 2 -85.0140838289 -4.54D-02 1.94D-02 6.59D-02 7.9 - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 - d= 0,ls=0.0,diis 3 -85.0061712009 7.91D-03 1.04D-02 1.47D-01 8.1 - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 - d= 0,ls=0.0,diis 4 -85.0209919349 -1.48D-02 1.01D-03 2.28D-04 8.3 - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 - d= 0,ls=0.0,diis 5 -85.0210067252 -1.48D-05 5.62D-04 8.99D-05 8.5 - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 - d= 0,ls=0.0,diis 6 -85.0210161941 -9.47D-06 1.99D-04 7.86D-06 8.8 - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 - d= 0,ls=0.0,diis 7 -85.0210172904 -1.10D-06 4.63D-05 5.73D-07 9.0 - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 - d= 0,ls=0.0,diis 8 -85.0210173776 -8.72D-08 6.89D-06 6.01D-09 9.2 - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 + d= 0,ls=0.0,diis 1 -85.0256357114 -1.25D+02 9.68D-03 7.41D-02 6.4 + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 + d= 0,ls=0.0,diis 2 -85.0281322760 -2.50D-03 4.45D-03 4.35D-02 6.4 + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 + d= 0,ls=0.0,diis 3 -85.0302542257 -2.12D-03 2.22D-03 2.24D-02 6.5 + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 + d= 0,ls=0.0,diis 4 -85.0323242722 -2.07D-03 5.81D-04 5.49D-04 6.6 + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 + d= 0,ls=0.0,diis 5 -85.0323722496 -4.80D-05 7.65D-05 7.50D-06 6.7 + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 + d= 0,ls=0.0,diis 6 -85.0323729351 -6.86D-07 4.40D-05 3.20D-07 6.8 + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 + d= 0,ls=0.0,diis 7 -85.0323729638 -2.87D-08 1.72D-05 1.20D-07 6.8 + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 + d= 0,ls=0.0,diis 8 -85.0323729823 -1.85D-08 1.02D-06 2.52D-10 6.9 + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 - Total DFT energy = -85.021017377604 - One electron energy = -194.553453208710 - Coulomb energy = 80.059212160989 - Exchange-Corr. energy = -11.874692369609 - Nuclear repulsion energy = 41.347916039727 + Total DFT energy = -85.032372982311 + One electron energy = -191.633836535061 + Coulomb energy = 78.647440530605 + Exchange-Corr. energy = -11.801119283180 + Nuclear repulsion energy = 39.755142305324 - Numeric. integr. density = 16.000004230360 + Numeric. integr. density = 16.000001937544 - Total iterative time = 2.1s + Total iterative time = 0.8s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.440231D+01 - MO Center= -1.2D-01, 3.1D+00, 1.7D+00, r^2= 2.0D-02 + Vector 1 Occ=2.000000D+00 E=-1.440657D+01 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.989697 2 N s + 16 -0.989788 2 N s - Vector 2 Occ=2.000000D+00 E=-4.974045D+00 - MO Center= 2.8D-01, 2.4D+00, 7.9D-01, r^2= 1.7D-01 + Vector 2 Occ=2.000000D+00 E=-4.949625D+00 + MO Center= 2.5D-01, 2.4D+00, 7.7D-01, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -2.316566 1 F s 10 0.698664 1 F dxx - 13 0.681801 1 F dyy 15 0.662736 1 F dzz - 21 0.566624 2 N s 1 -0.322424 1 F s - 24 -0.268452 2 N pz 9 -0.237630 1 F pz - 8 -0.179179 1 F py 23 -0.173929 2 N py + 6 -2.125302 1 F s 10 0.671144 1 F dxx + 13 0.650780 1 F dyy 15 0.640262 1 F dzz + 21 0.493320 2 N s 1 -0.328531 1 F s + 2 -0.220374 1 F s 24 -0.205564 2 N pz + 9 -0.196346 1 F pz 23 -0.188537 2 N py - Vector 3 Occ=2.000000D+00 E=-1.345481D+00 - MO Center= -6.8D-02, 3.0D+00, 1.6D+00, r^2= 6.9D-01 + Vector 3 Occ=2.000000D+00 E=-1.322733D+00 + MO Center= -1.1D-01, 3.1D+00, 1.6D+00, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.498599 2 N s 17 -0.420960 2 N s - 6 0.395027 1 F s 16 0.208723 2 N s + 21 0.492971 2 N s 17 0.422835 2 N s + 6 -0.291686 1 F s 16 -0.208757 2 N s - Vector 4 Occ=2.000000D+00 E=-9.976026D-01 - MO Center= -6.0D-02, 3.0D+00, 1.6D+00, r^2= 1.0D+00 + Vector 4 Occ=2.000000D+00 E=-9.684279D-01 + MO Center= -3.7D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.421064 2 N pz 6 0.337177 1 F s - 19 0.256895 2 N py 24 0.221536 2 N pz - 5 -0.197721 1 F pz 9 -0.180223 1 F pz - 4 -0.156183 1 F py 18 -0.150059 2 N px + 19 -0.356885 2 N py 20 -0.340017 2 N pz + 6 -0.288572 1 F s 9 0.206857 1 F pz + 5 0.201670 1 F pz 23 -0.193917 2 N py + 24 -0.183687 2 N pz 4 0.156331 1 F py + 8 0.152794 1 F py - Vector 5 Occ=2.000000D+00 E=-9.598205D-01 - MO Center= -1.6D-01, 3.0D+00, 1.6D+00, r^2= 1.1D+00 + Vector 5 Occ=2.000000D+00 E=-9.401998D-01 + MO Center= -1.9D-01, 3.0D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.311718 2 N px 20 -0.267302 2 N pz - 19 0.260235 2 N py 35 0.185219 5 H s - 9 -0.174481 1 F pz 22 -0.167993 2 N px - 31 -0.156221 3 H s 24 -0.150789 2 N pz + 18 -0.323513 2 N px 20 -0.309177 2 N pz + 19 0.202525 2 N py 35 0.189395 5 H s + 22 -0.183967 2 N px 31 -0.175689 3 H s + 24 -0.175338 2 N pz - Vector 6 Occ=2.000000D+00 E=-9.516162D-01 - MO Center= 2.8D-02, 3.1D+00, 1.5D+00, r^2= 1.0D+00 + Vector 6 Occ=2.000000D+00 E=-9.391736D-01 + MO Center= -4.2D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.344252 2 N px 19 -0.332869 2 N py - 33 -0.199711 4 H s 22 -0.191973 2 N px - 23 -0.184845 2 N py 7 -0.182406 1 F px - 8 -0.154161 1 F py + 18 -0.360592 2 N px 19 -0.282516 2 N py + 22 -0.208129 2 N px 20 0.191464 2 N pz + 33 -0.189540 4 H s 23 -0.169483 2 N py + 8 -0.164835 1 F py - Vector 7 Occ=2.000000D+00 E=-7.036094D-01 - MO Center= 1.2D-01, 2.6D+00, 1.1D+00, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-7.027447D-01 + MO Center= 1.2D-01, 2.5D+00, 9.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.403217 1 F pz 7 -0.391126 1 F px - 8 0.344171 1 F py 5 -0.248595 1 F pz - 3 -0.241645 1 F px 4 0.215737 1 F py - 35 -0.159374 5 H s 31 0.159163 3 H s + 7 0.530089 1 F px 9 0.361047 1 F pz + 3 0.333105 1 F px 5 0.228652 1 F pz + 8 -0.182026 1 F py 18 -0.174174 2 N px + 35 0.157857 5 H s - Vector 8 Occ=2.000000D+00 E=-6.915671D-01 - MO Center= 2.3D-01, 2.7D+00, 1.0D+00, r^2= 1.2D+00 + Vector 8 Occ=2.000000D+00 E=-7.000109D-01 + MO Center= 2.3D-01, 2.6D+00, 9.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.496533 1 F px 8 0.410053 1 F py - 3 0.303984 1 F px 4 0.267703 1 F py - 33 -0.187922 4 H s 18 -0.177583 2 N px - 19 -0.167391 2 N py + 8 -0.450241 1 F py 7 -0.371967 1 F px + 9 0.320308 1 F pz 4 -0.298018 1 F py + 3 -0.231814 1 F px 5 0.189601 1 F pz + 19 0.166344 2 N py 33 0.155220 4 H s - Vector 9 Occ=0.000000D+00 E=-6.129193D-01 - MO Center= 2.8D-01, 2.4D+00, 7.7D-01, r^2= 1.3D+00 + Vector 9 Occ=0.000000D+00 E=-6.044094D-01 + MO Center= 2.4D-01, 2.3D+00, 7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.086512 1 F s 21 0.764257 2 N s - 9 -0.688487 1 F pz 24 -0.636609 2 N pz - 8 -0.510664 1 F py 23 -0.472742 2 N py - 10 0.355581 1 F dxx 13 0.340557 1 F dyy - 15 0.338885 1 F dzz 22 0.278218 2 N px + 6 -0.838394 1 F s 21 0.641720 2 N s + 9 -0.609157 1 F pz 8 -0.566222 1 F py + 24 -0.545677 2 N pz 23 -0.465127 2 N py + 10 0.314207 1 F dxx 13 0.303127 1 F dyy + 15 0.301250 1 F dzz 7 0.228085 1 F px - Vector 10 Occ=0.000000D+00 E=-3.532479D-01 - MO Center= -3.6D-01, 3.4D+00, 2.0D+00, r^2= 2.8D+00 + Vector 10 Occ=0.000000D+00 E=-3.590058D-01 + MO Center= -3.8D-01, 3.3D+00, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.455896 2 N s 36 -0.879898 5 H s - 32 -0.763505 3 H s 34 -0.729921 4 H s - 17 0.323224 2 N s 23 0.229278 2 N py - 24 0.227059 2 N pz 22 -0.161331 2 N px + 21 -1.419559 2 N s 32 0.863191 3 H s + 36 0.834801 5 H s 34 0.638886 4 H s + 17 -0.331355 2 N s 24 -0.269021 2 N pz + 22 0.168640 2 N px - Vector 11 Occ=0.000000D+00 E=-3.023958D-01 - MO Center= -2.3D-01, 3.7D+00, 1.7D+00, r^2= 2.3D+00 + Vector 11 Occ=0.000000D+00 E=-3.061598D-01 + MO Center= -6.2D-01, 3.0D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.171898 4 H s 36 1.108100 5 H s - 22 0.745521 2 N px 18 0.462225 2 N px - 23 0.257104 2 N py 33 -0.204698 4 H s - 35 0.191737 5 H s 7 -0.167261 1 F px - 19 0.162538 2 N py + 32 -1.153230 3 H s 36 1.140819 5 H s + 24 0.524110 2 N pz 22 0.485291 2 N px + 23 -0.396956 2 N py 20 0.318040 2 N pz + 18 0.291904 2 N px 19 -0.237446 2 N py + 31 -0.199553 3 H s 35 0.196639 5 H s - Vector 12 Occ=0.000000D+00 E=-2.932483D-01 - MO Center= -1.4D-01, 3.0D+00, 2.4D+00, r^2= 2.3D+00 + Vector 12 Occ=0.000000D+00 E=-2.918073D-01 + MO Center= 2.2D-01, 3.8D+00, 1.8D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.398669 3 H s 34 0.654651 4 H s - 36 0.629443 5 H s 24 0.594320 2 N pz - 23 -0.563577 2 N py 19 -0.365810 2 N py - 20 0.341662 2 N pz 31 -0.214425 3 H s - 8 0.172116 1 F py + 34 1.429785 4 H s 36 -0.608793 5 H s + 22 -0.581335 2 N px 23 -0.567632 2 N py + 32 -0.541781 3 H s 18 -0.359195 2 N px + 19 -0.326979 2 N py 33 0.235019 4 H s + 21 -0.151293 2 N s - Vector 13 Occ=0.000000D+00 E= 5.206730D-02 - MO Center= -6.4D-02, 3.0D+00, 1.6D+00, r^2= 1.7D+00 + Vector 13 Occ=0.000000D+00 E= 3.574077D-02 + MO Center= -4.5D-03, 2.9D+00, 1.4D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.066421 2 N pz 21 -0.856944 2 N s - 23 0.801311 2 N py 6 0.799736 1 F s - 20 -0.558560 2 N pz 19 -0.461423 2 N py - 22 -0.453994 2 N px 17 0.364595 2 N s - 14 0.318497 1 F dyz 18 0.252847 2 N px + 21 -0.727555 2 N s 24 0.648929 2 N pz + 20 -0.618099 2 N pz 23 0.580860 2 N py + 19 -0.516371 2 N py 17 0.407923 2 N s + 14 0.331744 1 F dyz 6 0.323198 1 F s + 18 0.263606 2 N px 22 -0.253306 2 N px - Vector 14 Occ=0.000000D+00 E= 1.831659D-01 - MO Center= -3.9D-02, 3.0D+00, 1.5D+00, r^2= 1.6D+00 + Vector 14 Occ=0.000000D+00 E= 1.294564D-01 + MO Center= -1.5D-01, 3.1D+00, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.928673 1 F s 23 -0.594829 2 N py - 24 -0.516556 2 N pz 2 0.439176 1 F s - 35 0.413992 5 H s 22 0.361241 2 N px - 33 0.354532 4 H s 10 -0.270913 1 F dxx - 5 -0.248444 1 F pz 13 -0.239788 1 F dyy + 6 1.067039 1 F s 24 0.968886 2 N pz + 23 0.765782 2 N py 22 -0.436576 2 N px + 2 -0.417434 1 F s 21 -0.372173 2 N s + 31 -0.330522 3 H s 35 -0.317814 5 H s + 15 0.250265 1 F dzz 13 0.239774 1 F dyy - Vector 15 Occ=0.000000D+00 E= 2.192484D-01 - MO Center= -2.5D-01, 3.0D+00, 1.8D+00, r^2= 1.7D+00 + Vector 15 Occ=0.000000D+00 E= 2.273477D-01 + MO Center= -3.9D-02, 3.3D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.148812 2 N px 23 -0.757613 2 N py - 33 0.627466 4 H s 35 -0.466899 5 H s - 18 0.425690 2 N px 19 0.298615 2 N py - 26 0.283253 2 N dxy 31 -0.276150 3 H s - 7 0.234267 1 F px 8 0.179134 1 F py + 24 0.829834 2 N pz 22 0.802658 2 N px + 35 0.614009 5 H s 23 -0.607246 2 N py + 31 -0.602598 3 H s 20 -0.314731 2 N pz + 18 -0.296903 2 N px 19 0.222228 2 N py + 25 0.182691 2 N dxx 29 0.177019 2 N dyz - Vector 16 Occ=0.000000D+00 E= 2.459843D-01 - MO Center= 7.1D-03, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Vector 16 Occ=0.000000D+00 E= 2.342707D-01 + MO Center= -1.7D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.109449 2 N pz 31 -0.748720 3 H s - 23 -0.668279 2 N py 22 0.585796 2 N px - 35 0.439383 5 H s 19 0.306458 2 N py - 6 0.267911 1 F s 20 -0.261921 2 N pz - 18 -0.246430 2 N px 29 0.230909 2 N dyz + 23 0.960507 2 N py 22 0.929299 2 N px + 33 -0.752464 4 H s 18 -0.358334 2 N px + 26 -0.298198 2 N dxy 19 -0.297651 2 N py + 31 0.296180 3 H s 35 0.294249 5 H s + 7 -0.205662 1 F px 24 -0.199970 2 N pz - Vector 17 Occ=0.000000D+00 E= 3.510316D-01 - MO Center= -4.2D-01, 3.6D+00, 1.7D+00, r^2= 2.3D+00 + Vector 17 Occ=0.000000D+00 E= 3.554091D-01 + MO Center= -4.9D-01, 3.1D+00, 2.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.587420 5 H s 22 1.403449 2 N px - 34 -1.271142 4 H s 18 -0.766456 2 N px - 35 -0.542143 5 H s 33 0.445931 4 H s - 24 0.402022 2 N pz 32 -0.260972 3 H s - 23 0.260555 2 N py 20 -0.218520 2 N pz + 32 -1.475029 3 H s 36 1.380497 5 H s + 24 0.999152 2 N pz 22 0.879297 2 N px + 23 -0.742081 2 N py 20 -0.558005 2 N pz + 31 0.497228 3 H s 18 -0.491379 2 N px + 35 -0.464161 5 H s 19 0.415774 2 N py - Vector 18 Occ=0.000000D+00 E= 3.555207D-01 - MO Center= -4.6D-02, 3.2D+00, 2.2D+00, r^2= 2.3D+00 + Vector 18 Occ=0.000000D+00 E= 3.638317D-01 + MO Center= -1.1D-01, 3.5D+00, 1.9D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.634537 3 H s 23 -1.217933 2 N py - 34 1.114471 4 H s 24 0.971406 2 N pz - 19 0.640027 2 N py 36 0.627718 5 H s - 31 0.541363 3 H s 20 -0.533368 2 N pz - 33 -0.352451 4 H s 35 -0.167808 5 H s + 34 1.553418 4 H s 22 -1.177685 2 N px + 36 -1.004701 5 H s 23 -0.935191 2 N py + 32 -0.871089 3 H s 18 0.646447 2 N px + 19 0.520038 2 N py 33 -0.498034 4 H s + 35 0.341230 5 H s 24 0.334847 2 N pz - Vector 19 Occ=0.000000D+00 E= 4.319747D-01 - MO Center= -1.8D-01, 3.3D+00, 1.9D+00, r^2= 2.3D+00 + Vector 19 Occ=0.000000D+00 E= 4.165179D-01 + MO Center= -1.4D-01, 3.4D+00, 1.9D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.005090 2 N s 17 -1.034117 2 N s - 32 -0.930402 3 H s 34 -0.803367 4 H s - 36 -0.775862 5 H s 33 0.548977 4 H s - 24 0.515196 2 N pz 35 0.513084 5 H s - 31 0.500990 3 H s 23 0.230532 2 N py + 21 -1.786617 2 N s 34 1.035470 4 H s + 17 0.925552 2 N s 36 0.708414 5 H s + 32 0.689739 3 H s 33 -0.591681 4 H s + 35 -0.535412 5 H s 31 -0.533056 3 H s + 23 -0.494722 2 N py 24 -0.341327 2 N pz - Vector 20 Occ=0.000000D+00 E= 7.919413D-01 - MO Center= -3.5D-02, 3.1D+00, 1.6D+00, r^2= 2.0D+00 + Vector 20 Occ=0.000000D+00 E= 7.817067D-01 + MO Center= -1.6D-01, 3.2D+00, 1.8D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -3.239633 2 N s 17 1.121448 2 N s - 32 0.574546 3 H s 33 0.544889 4 H s - 35 0.540348 5 H s 34 0.535704 4 H s - 23 -0.482420 2 N py 36 0.477217 5 H s - 24 -0.469551 2 N pz 31 0.453778 3 H s + 21 -3.758714 2 N s 17 1.298443 2 N s + 34 0.670456 4 H s 36 0.600857 5 H s + 32 0.591290 3 H s 31 0.525698 3 H s + 35 0.516007 5 H s 6 -0.498831 1 F s + 15 0.482332 1 F dzz 33 0.432348 4 H s - Nuclear repulsion energy = 38.2783603050293 - Bq nuclear interaction energy = 3.06955573469786 + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 center of mass -------------- - x = 0.06505090 y = 5.41375583 z = 2.57763025 + x = 0.02005698 y = 5.39450734 z = 2.56985670 moments of inertia (a.u.) ------------------ - 45.408480696376 7.251488281116 9.716223973653 - 7.251488281116 37.330533803492 -16.767410460467 - 9.716223973653 -16.767410460467 26.666347155836 + 51.098209123960 8.173655307323 9.420263146469 + 8.173655307323 37.589065310230 -20.025356806994 + 9.420263146469 -20.025356806994 31.821345451444 Multipole analysis of the density --------------------------------- @@ -1703,36 +2143,36 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -8.000000 17.000000 - 1 1 0 0 -0.192112 -0.491993 -0.491993 0.791874 - 1 0 1 0 5.800508 -43.442962 -43.442962 92.686432 - 1 0 0 1 3.058851 -20.731218 -20.731218 44.521286 + 1 1 0 0 -0.296674 -0.156543 -0.156543 0.016411 + 1 0 1 0 5.758821 -43.236434 -43.236434 92.231690 + 1 0 0 1 3.157150 -20.609023 -20.609023 44.375197 - 2 2 0 0 -6.828783 -7.192441 -7.192441 7.556098 - 2 1 1 0 -1.520923 -0.767164 -0.767164 0.013405 - 2 1 0 1 -1.032239 1.290315 1.290315 -3.612868 - 2 0 2 0 27.511814 -245.077105 -245.077105 517.666024 - 2 0 1 1 18.870715 -116.894941 -116.894941 252.660597 - 2 0 0 2 3.826432 -65.703613 -65.703613 135.233657 + 2 2 0 0 -6.795857 -7.154081 -7.154081 7.512306 + 2 1 1 0 -2.061195 1.316501 1.316501 -4.694197 + 2 1 0 1 -1.210237 2.122778 2.122778 -5.455793 + 2 0 2 0 27.547184 -244.146806 -244.146806 515.840796 + 2 0 1 1 19.400439 -116.539344 -116.539344 252.479128 + 2 0 0 2 4.084660 -65.270683 -65.270683 134.626026 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values - Bq nuclear interaction energy = 3.50828097886788 + Bq nuclear interaction energy = 3.49696304235272 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -85.021017378 (-.223223E+06 kjoule/mol) - quantum energy adjusted -1.021017378 (-.268068E+04 kjoule/mol) - quantum energy internal -85.628608945 (-.224818E+06 kjoule/mol) - Bq-nuclear energy 3.508280979 (0.921099E+04 kjoule/mol) - Bq-electron energy -2.900689412 (-.761576E+04 kjoule/mol) - classical energy 0.067009828 (0.175934E+03 kjoule/mol) - total qmmm energy -0.954007550 (-.250475E+04 kjoule/mol) + quantum energy -85.032372982 (-.223252E+06 kjoule/mol) + quantum energy adjusted -1.032372982 (-.271050E+04 kjoule/mol) + quantum energy internal -85.632279313 (-.224828E+06 kjoule/mol) + Bq-nuclear energy 3.496963042 (0.918128E+04 kjoule/mol) + Bq-electron energy -2.897056712 (-.760622E+04 kjoule/mol) + classical energy 0.060193551 (0.158038E+03 kjoule/mol) + total qmmm energy -0.972179431 (-.255246E+04 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 0.77 grad=-4.1D-02 hess= 6.9D-02 energy= -0.954008 mode=bracket - new step= 0.30 predicted energy= -0.969140 + step= 1.00 grad=-2.1D-02 hess= 9.8D-03 energy= -0.972179 mode=accept + new step= 1.00 predicted energy= -0.972179 -------- Step 2 @@ -1746,11 +2186,11 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.27146123 2.33667737 0.80173952 - 2 N 7.0000 -0.12143491 3.14472850 1.71114424 - 3 H 1.0000 -0.09844607 2.64515679 2.67035654 - 4 H 1.0000 0.47273161 4.04054695 1.81198003 - 5 H 1.0000 -1.14224888 3.47350115 1.53764095 + 1 C 6.0000 0.25305042 2.34793742 0.77071263 + 2 N 7.0000 -0.13702135 3.17498583 1.72647231 + 3 H 1.0000 -0.09677983 2.65175566 2.65144512 + 4 H 1.0000 0.44189400 4.04711129 1.80329215 + 5 H 1.0000 -1.14863308 3.44758204 1.54731262 Atomic Mass ----------- @@ -1760,13 +2200,13 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 33.4248206686 + Effective nuclear repulsion energy (a.u.) 33.0858417594 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0203328663 87.2909195502 43.1016722076 + -0.4617845001 87.7947311531 42.9187609187 Total number of active Bq charges 19 frozen_density,esp F F @@ -1778,364 +2218,12 @@ QM/MM of Lys monomer QM/MM of Lys monomer - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - Caching 1-el integrals + Nuclear repulsion energy = 36.6967068641504 + Bq nuclear interaction energy = 3.05843544117409 - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 16 - Alpha electrons : 8 - Beta electrons : 8 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 36 - number of shells: 18 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + The DFT is already converged - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F_L 0.50 49 6.0 434 - N 0.65 49 5.0 434 - H 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 233 - 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 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - Time after variat. SCF: 9.3 - Time prior to 1st pass: 9.3 - - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 38575 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.470D+04 #integrals = 2.363D+05 #direct = 0.0% #cached =100.0% - - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 38 Max. recs in file = 205720 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 32.76 32760906 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -85.0071042317 -1.25D+02 3.10D-02 4.35D-01 9.8 - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - d= 0,ls=0.0,diis 2 -85.0276911254 -2.06D-02 9.14D-03 3.28D-02 10.0 - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - d= 0,ls=0.0,diis 3 -85.0241183930 3.57D-03 4.92D-03 6.97D-02 10.3 - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - d= 0,ls=0.0,diis 4 -85.0307059283 -6.59D-03 6.39D-04 1.89D-04 10.5 - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - d= 0,ls=0.0,diis 5 -85.0307199652 -1.40D-05 2.86D-04 5.34D-05 10.7 - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - d= 0,ls=0.0,diis 6 -85.0307257993 -5.83D-06 7.42D-05 1.30D-06 10.9 - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - d= 0,ls=0.0,diis 7 -85.0307259402 -1.41D-07 2.74D-05 2.10D-07 11.2 - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - d= 0,ls=0.0,diis 8 -85.0307259744 -3.42D-08 1.20D-06 5.01D-10 11.4 - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - - - Total DFT energy = -85.030725974398 - One electron energy = -192.478101711334 - Coulomb energy = 79.060365374873 - Exchange-Corr. energy = -11.807623677608 - Nuclear repulsion energy = 40.194634039671 - - Numeric. integr. density = 16.000002199008 - - Total iterative time = 2.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.440685D+01 - MO Center= -1.2D-01, 3.1D+00, 1.7D+00, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.989797 2 N s - - Vector 2 Occ=2.000000D+00 E=-4.961083D+00 - MO Center= 2.7D-01, 2.3D+00, 8.1D-01, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.213644 1 F s 10 0.684143 1 F dxx - 13 0.662579 1 F dyy 15 0.653465 1 F dzz - 21 0.523879 2 N s 1 -0.325709 1 F s - 24 -0.217476 2 N pz 9 -0.207923 1 F pz - 23 -0.203745 2 N py 2 -0.198494 1 F s - - Vector 3 Occ=2.000000D+00 E=-1.324755D+00 - MO Center= -8.0D-02, 3.0D+00, 1.6D+00, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.502876 2 N s 17 0.420064 2 N s - 6 -0.348732 1 F s 16 -0.208527 2 N s - - Vector 4 Occ=2.000000D+00 E=-9.780134D-01 - MO Center= -5.6D-02, 3.1D+00, 1.6D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.347153 2 N pz 19 -0.341034 2 N py - 6 -0.307693 1 F s 5 0.196183 1 F pz - 9 0.192622 1 F pz 24 -0.184436 2 N pz - 23 -0.182569 2 N py 4 0.163983 1 F py - 8 0.155430 1 F py - - Vector 5 Occ=2.000000D+00 E=-9.408975D-01 - MO Center= -1.2D-01, 2.9D+00, 1.6D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.342489 2 N pz 19 -0.252564 2 N py - 18 0.228551 2 N px 24 0.192837 2 N pz - 31 0.189456 3 H s 9 0.157393 1 F pz - 35 -0.153361 5 H s - - Vector 6 Occ=2.000000D+00 E=-9.359522D-01 - MO Center= -2.7D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.406784 2 N px 19 -0.251939 2 N py - 22 -0.234955 2 N px 7 -0.188067 1 F px - 33 -0.186317 4 H s 23 -0.150676 2 N py - - Vector 7 Occ=2.000000D+00 E=-6.997474D-01 - MO Center= 1.1D-01, 2.5D+00, 1.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.521189 1 F px 9 0.364477 1 F pz - 3 0.324592 1 F px 5 0.230078 1 F pz - 18 -0.184049 2 N px 35 0.172950 5 H s - 8 -0.168882 1 F py - - Vector 8 Occ=2.000000D+00 E=-6.957286D-01 - MO Center= 2.4D-01, 2.6D+00, 1.0D+00, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.442547 1 F py 7 -0.364535 1 F px - 9 0.321308 1 F pz 4 -0.291920 1 F py - 3 -0.224176 1 F px 5 0.187620 1 F pz - 19 0.179188 2 N py 33 0.169356 4 H s - - Vector 9 Occ=0.000000D+00 E=-6.056558D-01 - MO Center= 2.6D-01, 2.3D+00, 8.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.961654 1 F s 21 0.709903 2 N s - 9 -0.612984 1 F pz 8 -0.585398 1 F py - 24 -0.571076 2 N pz 23 -0.498490 2 N py - 10 0.336288 1 F dxx 13 0.322380 1 F dyy - 15 0.319743 1 F dzz 22 0.247611 2 N px - - Vector 10 Occ=0.000000D+00 E=-3.638676D-01 - MO Center= -3.7D-01, 3.3D+00, 2.1D+00, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.369219 2 N s 32 0.823976 3 H s - 36 0.819380 5 H s 34 0.643352 4 H s - 17 -0.327412 2 N s 24 -0.271723 2 N pz - 22 0.166862 2 N px 23 -0.163204 2 N py - - Vector 11 Occ=0.000000D+00 E=-3.120192D-01 - MO Center= -6.1D-01, 3.0D+00, 2.1D+00, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -1.104716 3 H s 36 1.101908 5 H s - 24 0.510681 2 N pz 22 0.475194 2 N px - 23 -0.374832 2 N py 20 0.326552 2 N pz - 18 0.302352 2 N px 19 -0.234158 2 N py - 35 0.199282 5 H s 31 -0.197045 3 H s - - Vector 12 Occ=0.000000D+00 E=-3.035629D-01 - MO Center= 2.3D-01, 3.8D+00, 1.9D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.340910 4 H s 32 -0.569583 3 H s - 22 -0.551416 2 N px 36 -0.548684 5 H s - 23 -0.539441 2 N py 18 -0.362188 2 N px - 19 -0.334587 2 N py 33 0.242036 4 H s - - Vector 13 Occ=0.000000D+00 E= 4.797544D-02 - MO Center= -3.3D-02, 3.0D+00, 1.5D+00, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -0.862898 2 N pz 21 0.803157 2 N s - 23 -0.774121 2 N py 20 0.598441 2 N pz - 6 -0.598037 1 F s 19 0.505332 2 N py - 17 -0.400999 2 N s 22 0.364310 2 N px - 14 -0.346960 1 F dyz 18 -0.260961 2 N px - - Vector 14 Occ=0.000000D+00 E= 1.564802D-01 - MO Center= -8.2D-02, 3.0D+00, 1.6D+00, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.036715 1 F s 24 0.829985 2 N pz - 23 0.587211 2 N py 2 -0.446424 1 F s - 22 -0.388363 2 N px 31 -0.387820 3 H s - 35 -0.319498 5 H s 21 -0.313756 2 N s - 10 0.269690 1 F dxx 29 0.237222 2 N dyz - - Vector 15 Occ=0.000000D+00 E= 2.404483D-01 - MO Center= -1.4D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.046976 2 N px 23 -0.762663 2 N py - 33 0.729120 4 H s 35 -0.443441 5 H s - 18 0.427672 2 N px 26 0.310443 2 N dxy - 7 0.247703 1 F px 19 0.237363 2 N py - 6 -0.159181 1 F s 31 -0.151971 3 H s - - Vector 16 Occ=0.000000D+00 E= 2.412793D-01 - MO Center= -8.6D-02, 3.3D+00, 1.6D+00, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 -0.846957 2 N py 24 0.819507 2 N pz - 31 -0.641549 3 H s 35 0.559230 5 H s - 22 0.551273 2 N px 20 -0.350787 2 N pz - 19 0.284474 2 N py 9 -0.215064 1 F pz - 18 -0.189944 2 N px 33 0.186047 4 H s - - Vector 17 Occ=0.000000D+00 E= 3.430052D-01 - MO Center= -5.7D-01, 3.1D+00, 2.0D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.498487 5 H s 32 -1.320483 3 H s - 22 1.018773 2 N px 24 0.963147 2 N pz - 23 -0.633428 2 N py 18 -0.552400 2 N px - 20 -0.525647 2 N pz 35 -0.506237 5 H s - 31 0.430584 3 H s 19 0.347819 2 N py - - Vector 18 Occ=0.000000D+00 E= 3.481947D-01 - MO Center= 4.3D-02, 3.5D+00, 1.9D+00, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.590530 4 H s 22 1.067955 2 N px - 23 1.015001 2 N py 32 0.994669 3 H s - 36 0.752092 5 H s 18 -0.571726 2 N px - 19 -0.557351 2 N py 33 0.528263 4 H s - 24 -0.426410 2 N pz 31 -0.330205 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.021055D-01 - MO Center= -1.6D-01, 3.3D+00, 1.9D+00, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.801301 2 N s 17 0.933964 2 N s - 34 0.918374 4 H s 32 0.790118 3 H s - 36 0.735011 5 H s 33 -0.560749 4 H s - 31 -0.553679 3 H s 35 -0.517645 5 H s - 23 -0.399006 2 N py 24 -0.379634 2 N pz - - Vector 20 Occ=0.000000D+00 E= 7.742354D-01 - MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -3.554563 2 N s 17 1.261149 2 N s - 34 0.626691 4 H s 36 0.561749 5 H s - 32 0.544284 3 H s 31 0.525587 3 H s - 35 0.502311 5 H s 33 0.458290 4 H s - 24 -0.447992 2 N pz 15 0.376168 1 F dzz - - Nuclear repulsion energy = 37.1326749086186 - Bq nuclear interaction energy = 3.06195913105269 - - center of mass - -------------- - x = 0.05098249 y = 5.35896349 z = 2.58129866 - - moments of inertia (a.u.) - ------------------ - 48.811908865185 8.186603265720 9.068720155860 - 8.186603265720 35.900583749261 -18.833418037840 - 9.068720155860 -18.833418037840 31.620817117853 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -8.000000 17.000000 - - 1 1 0 0 -0.248342 -0.390831 -0.390831 0.533320 - 1 0 1 0 5.725675 -42.990462 -42.990462 91.706600 - 1 0 0 1 3.142428 -20.737156 -20.737156 44.616740 - - 2 2 0 0 -6.813129 -7.257891 -7.257891 7.702653 - 2 1 1 0 -1.853556 0.056785 0.056785 -1.967126 - 2 1 0 1 -1.081664 1.412066 1.412066 -3.905797 - 2 0 2 0 27.213583 -241.427433 -241.427433 510.068450 - 2 0 1 1 19.225360 -116.280433 -116.280433 251.786226 - 2 0 0 2 3.963825 -65.464818 -65.464818 134.893460 - - - Parallel integral file used 6 records with 0 large values + Total DFT energy = -85.032372982311 @@ -2156,20 +2244,20 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 F_L 0.512987 4.415680 1.515068 0.012805 0.031099 0.012356 - 2 N -0.229479 5.942675 3.233594 0.016512 -0.038954 -0.042394 - 3 H -0.186036 4.998622 5.046242 0.000891 -0.010197 0.013960 - 4 H 0.893333 7.635527 3.424146 0.007086 0.015266 0.003955 - 5 H -2.158537 6.563965 2.905720 -0.018973 0.006910 -0.002228 + 1 F_L 0.478196 4.436958 1.456436 0.024424 -0.002993 -0.030822 + 2 N -0.258933 5.999853 3.262560 0.000813 0.017058 0.011620 + 3 H -0.182887 5.011092 5.010505 0.000049 -0.007667 0.004625 + 4 H 0.835059 7.647931 3.407728 -0.001390 0.000236 0.001663 + 5 H -2.170602 6.514985 2.923997 -0.007804 -0.001178 -0.003081 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.83 | + | CPU | 0.01 | 0.21 | ---------------------------------------- - | WALL | 0.02 | 0.83 | + | WALL | 0.01 | 0.22 | ---------------------------------------- - Bq nuclear interaction energy = 3.49910203290107 + Bq nuclear interaction energy = 3.49696304235272 Calculating forces on classical charges --------------------------------------- Total number of charges 19 @@ -2180,29 +2268,6 @@ QM/MM of Lys monomer QM/MM of Lys monomer - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 0.0313718 Y = 5.3945059 Z = 2.6245141 - - Dipole moment 0.6753875803 A.U. - DMX -0.2797139629 DMXEFC 0.0000000000 - DMY 0.3311694350 DMYEFC 0.0000000000 - DMZ 0.5179143635 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6753875803 A.U. - - Dipole moment 1.7166769723 Debye(s) - DMX -0.7109673511 DMXEFC 0.0000000000 - DMY 0.8417551041 DMYEFC 0.0000000000 - DMZ 1.3164169543 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7166769723 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -2215,19 +2280,19 @@ QM/MM of Lys monomer ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -85.030725974 (-.223248E+06 kjoule/mol) - quantum energy adjusted -1.030725974 (-.270617E+04 kjoule/mol) - quantum energy internal -85.630314606 (-.224822E+06 kjoule/mol) - Bq-nuclear energy 3.499102033 (0.918689E+04 kjoule/mol) - Bq-electron energy -2.899513401 (-.761267E+04 kjoule/mol) - classical energy 0.061627230 (0.161802E+03 kjoule/mol) - total qmmm energy -0.969098744 (-.254437E+04 kjoule/mol) + quantum energy -85.032372982 (-.223252E+06 kjoule/mol) + quantum energy adjusted -1.032372982 (-.271050E+04 kjoule/mol) + quantum energy internal -85.632279313 (-.224828E+06 kjoule/mol) + Bq-nuclear energy 3.496963042 (0.918128E+04 kjoule/mol) + Bq-electron energy -2.897056712 (-.760622E+04 kjoule/mol) + classical energy 0.060193551 (0.158038E+03 kjoule/mol) + total qmmm energy -0.972179431 (-.255246E+04 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -0.96909874 -6.2D-03 0.05834 0.02499 0.03891 0.11710 13.1 +@ 2 -0.97217943 -1.1D-02 0.02201 0.00736 0.05903 0.11259 8.5 Total number of active Bq charges 19 @@ -2240,8 +2305,8 @@ QM/MM of Lys monomer QM/MM of Lys monomer - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 Caching 1-el integrals General Information @@ -2304,277 +2369,280 @@ QM/MM of Lys monomer XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 Loading old vectors from job with title : QM/MM of Lys monomer - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 - Time after variat. SCF: 12.8 - Time prior to 1st pass: 12.8 + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 + Time after variat. SCF: 7.4 + Time prior to 1st pass: 7.4 - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 38575 + Max. records in memory = 3 Max. records in file = 20840 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.468D+04 #integrals = 2.360D+05 #direct = 0.0% #cached =100.0% + #quartets = 1.468D+04 #integrals = 2.361D+05 #direct = 0.0% #cached =100.0% - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 38 Max. recs in file = 205720 + Max. records in memory = 11 Max. recs in file = 111143 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 32.76 32760906 + Stack Space remaining (MW): 32.76 32760657 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -85.0068395267 -1.25D+02 3.54D-02 3.90D-01 13.3 - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 - d= 0,ls=0.0,diis 2 -85.0267434119 -1.99D-02 3.59D-03 1.93D-02 13.6 - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 - d= 0,ls=0.0,diis 3 -85.0265973206 1.46D-04 1.90D-03 1.77D-02 13.8 - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 - d= 0,ls=0.0,diis 4 -85.0281625289 -1.57D-03 6.35D-04 1.18D-03 14.0 - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 - d= 0,ls=0.0,diis 5 -85.0282606442 -9.81D-05 1.89D-04 6.61D-05 14.2 - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 - d= 0,ls=0.0,diis 6 -85.0282670302 -6.39D-06 3.55D-05 5.22D-07 14.5 - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 - d= 0,ls=0.0,diis 7 -85.0282670800 -4.99D-08 1.46D-05 9.70D-08 14.7 - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 - d= 0,ls=0.0,diis 8 -85.0282670957 -1.56D-08 1.06D-06 3.38D-10 14.9 - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 + d= 0,ls=0.0,diis 1 -85.0315720550 -1.25D+02 3.57D-03 9.43D-03 7.6 + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 + d= 0,ls=0.0,diis 2 -85.0321731592 -6.01D-04 1.48D-03 8.94D-04 7.7 + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 + d= 0,ls=0.0,diis 3 -85.0320770885 9.61D-05 7.57D-04 1.96D-03 7.8 + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 + d= 0,ls=0.0,diis 4 -85.0322638106 -1.87D-04 1.10D-04 4.85D-06 7.9 + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 + d= 0,ls=0.0,diis 5 -85.0322642597 -4.49D-07 4.47D-05 1.50D-06 7.9 + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 + d= 0,ls=0.0,diis 6 -85.0322644195 -1.60D-07 1.32D-05 3.64D-08 8.0 + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 + d= 0,ls=0.0,diis 7 -85.0322644236 -4.06D-09 4.39D-06 8.23D-09 8.1 + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 - Total DFT energy = -85.028267095674 - One electron energy = -191.485595823539 - Coulomb energy = 78.559486290448 - Exchange-Corr. energy = -11.814900169110 - Nuclear repulsion energy = 39.712742606527 + Total DFT energy = -85.032264423593 + One electron energy = -191.930844475499 + Coulomb energy = 78.785811739304 + Exchange-Corr. energy = -11.811005603698 + Nuclear repulsion energy = 39.923773916301 - Numeric. integr. density = 16.000005326324 + Numeric. integr. density = 16.000000921452 - Total iterative time = 2.1s + Total iterative time = 0.7s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.440505D+01 - MO Center= -1.3D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 + Vector 1 Occ=2.000000D+00 E=-1.440560D+01 + MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.989748 2 N s + 16 -0.989773 2 N s - Vector 2 Occ=2.000000D+00 E=-4.946137D+00 - MO Center= 2.4D-01, 2.3D+00, 7.3D-01, r^2= 1.7D-01 + Vector 2 Occ=2.000000D+00 E=-4.952585D+00 + MO Center= 2.5D-01, 2.3D+00, 7.7D-01, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.072056 1 F s 10 -0.663842 1 F dxx - 13 -0.644244 1 F dyy 15 -0.630453 1 F dzz - 21 -0.471360 2 N s 1 0.330257 1 F s - 2 0.233893 1 F s 24 0.212986 2 N pz - 9 0.193384 1 F pz 23 0.160035 2 N py + 6 2.133927 1 F s 10 -0.672226 1 F dxx + 13 -0.652511 1 F dyy 15 -0.641079 1 F dzz + 21 -0.494284 2 N s 1 0.328256 1 F s + 2 0.218288 1 F s 24 0.209354 2 N pz + 9 0.198647 1 F pz 23 0.183490 2 N py - Vector 3 Occ=2.000000D+00 E=-1.328317D+00 - MO Center= -1.1D-01, 3.1D+00, 1.7D+00, r^2= 7.2D-01 + Vector 3 Occ=2.000000D+00 E=-1.325880D+00 + MO Center= -1.2D-01, 3.1D+00, 1.6D+00, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.480647 2 N s 17 -0.426075 2 N s - 6 0.255300 1 F s 16 0.209056 2 N s + 21 0.490671 2 N s 17 0.423273 2 N s + 6 -0.294695 1 F s 16 -0.208844 2 N s - Vector 4 Occ=2.000000D+00 E=-9.691520D-01 - MO Center= -1.5D-02, 3.0D+00, 1.6D+00, r^2= 1.0D+00 + Vector 4 Occ=2.000000D+00 E=-9.733636D-01 + MO Center= -6.7D-02, 3.0D+00, 1.6D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.439187 2 N pz 6 0.274865 1 F s - 19 0.242591 2 N py 24 0.240871 2 N pz - 9 -0.181755 1 F pz 5 -0.181115 1 F pz - 8 -0.173821 1 F py 4 -0.168482 1 F py + 20 0.363581 2 N pz 19 0.317033 2 N py + 6 0.297800 1 F s 9 -0.202618 1 F pz + 5 -0.200985 1 F pz 24 0.196220 2 N pz + 23 0.172499 2 N py 4 -0.165923 1 F py + 8 -0.163408 1 F py - Vector 5 Occ=2.000000D+00 E=-9.482870D-01 - MO Center= -2.3D-01, 3.0D+00, 1.6D+00, r^2= 1.0D+00 + Vector 5 Occ=2.000000D+00 E=-9.456501D-01 + MO Center= -1.8D-01, 3.0D+00, 1.7D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.333551 2 N px 19 -0.315053 2 N py - 35 -0.213426 5 H s 20 0.199010 2 N pz - 22 0.185757 2 N px 9 0.181441 1 F pz - 23 -0.174582 2 N py 31 0.151295 3 H s + 20 0.324176 2 N pz 18 0.286154 2 N px + 19 -0.238538 2 N py 31 0.189216 3 H s + 24 0.181728 2 N pz 35 -0.179419 5 H s + 22 0.160516 2 N px - Vector 6 Occ=2.000000D+00 E=-9.429963D-01 - MO Center= -1.6D-02, 3.2D+00, 1.6D+00, r^2= 1.0D+00 + Vector 6 Occ=2.000000D+00 E=-9.376466D-01 + MO Center= -2.7D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.371913 2 N px 19 -0.306129 2 N py - 22 -0.212668 2 N px 33 -0.211968 4 H s - 23 -0.177135 2 N py + 18 0.377304 2 N px 19 0.299580 2 N py + 22 0.218562 2 N px 33 0.203047 4 H s + 23 0.177616 2 N py 7 0.157847 1 F px - Vector 7 Occ=2.000000D+00 E=-7.093628D-01 - MO Center= 1.4D-01, 2.5D+00, 9.2D-01, r^2= 1.1D+00 + Vector 7 Occ=2.000000D+00 E=-7.054414D-01 + MO Center= 1.3D-01, 2.5D+00, 9.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.418181 1 F pz 7 0.380615 1 F px - 8 -0.363085 1 F py 5 0.261940 1 F pz - 3 0.240935 1 F px 4 -0.233418 1 F py + 7 -0.459444 1 F px 9 -0.410033 1 F pz + 3 -0.289212 1 F px 5 -0.257761 1 F pz + 8 0.256284 1 F py 4 0.161691 1 F py + 18 0.152906 2 N px - Vector 8 Occ=2.000000D+00 E=-7.030849D-01 - MO Center= 2.2D-01, 2.5D+00, 9.0D-01, r^2= 1.1D+00 + Vector 8 Occ=2.000000D+00 E=-7.000267D-01 + MO Center= 2.3D-01, 2.6D+00, 9.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.534560 1 F px 8 0.369932 1 F py - 3 0.336410 1 F px 4 0.247395 1 F py - 9 -0.160064 1 F pz 18 -0.159623 2 N px - 33 -0.154467 4 H s + 7 -0.450238 1 F px 8 -0.422419 1 F py + 3 -0.280782 1 F px 4 -0.280193 1 F py + 9 0.242368 1 F pz 33 0.165687 4 H s + 19 0.159245 2 N py - Vector 9 Occ=0.000000D+00 E=-6.070794D-01 - MO Center= 2.2D-01, 2.3D+00, 7.4D-01, r^2= 1.3D+00 + Vector 9 Occ=0.000000D+00 E=-6.062418D-01 + MO Center= 2.4D-01, 2.3D+00, 7.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.769550 1 F s 9 -0.635478 1 F pz - 21 0.601686 2 N s 24 -0.539181 2 N pz - 8 -0.525785 1 F py 23 -0.435961 2 N py - 10 0.301328 1 F dxx 15 0.292072 1 F dzz - 13 0.290547 1 F dyy 5 -0.208411 1 F pz + 6 0.855705 1 F s 21 -0.651954 2 N s + 9 0.617677 1 F pz 8 0.557580 1 F py + 24 0.551822 2 N pz 23 0.462498 2 N py + 10 -0.317640 1 F dxx 13 -0.306037 1 F dyy + 15 -0.304465 1 F dzz 7 -0.239735 1 F px - Vector 10 Occ=0.000000D+00 E=-3.507585D-01 - MO Center= -3.5D-01, 3.4D+00, 2.0D+00, r^2= 2.9D+00 + Vector 10 Occ=0.000000D+00 E=-3.558436D-01 + MO Center= -3.0D-01, 3.4D+00, 2.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.487749 2 N s 36 -0.896984 5 H s - 32 -0.808076 3 H s 34 -0.717610 4 H s - 17 0.336057 2 N s 24 0.226842 2 N pz - 23 0.194362 2 N py 22 -0.159643 2 N px + 21 1.438806 2 N s 32 -0.816095 3 H s + 36 -0.809919 5 H s 34 -0.746887 4 H s + 17 0.333425 2 N s 24 0.261214 2 N pz + 23 0.195556 2 N py - Vector 11 Occ=0.000000D+00 E=-2.911312D-01 - MO Center= -5.9D-01, 3.4D+00, 1.8D+00, r^2= 2.5D+00 + Vector 11 Occ=0.000000D+00 E=-2.974647D-01 + MO Center= -4.9D-01, 3.7D+00, 1.7D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.342267 5 H s 34 0.764018 4 H s - 32 0.762847 3 H s 22 -0.738834 2 N px - 24 -0.427608 2 N pz 18 -0.426806 2 N px - 20 -0.226311 2 N pz 35 -0.216184 5 H s + 36 1.269788 5 H s 34 -1.005605 4 H s + 22 0.769037 2 N px 18 0.466526 2 N px + 32 -0.268441 3 H s 24 0.226101 2 N pz + 35 0.209553 5 H s 33 -0.179277 4 H s + 23 0.161975 2 N py 7 -0.150874 1 F px - Vector 12 Occ=0.000000D+00 E=-2.856060D-01 - MO Center= 2.3D-01, 3.3D+00, 2.2D+00, r^2= 2.4D+00 + Vector 12 Occ=0.000000D+00 E=-2.971316D-01 + MO Center= -1.2D-02, 3.1D+00, 2.3D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.227081 4 H s 32 -1.221256 3 H s - 23 -0.664521 2 N py 24 0.445495 2 N pz - 19 -0.384693 2 N py 22 -0.282502 2 N px - 20 0.250825 2 N pz 33 0.196361 4 H s - 31 -0.186298 3 H s 18 -0.164784 2 N px + 32 1.334052 3 H s 34 -0.863045 4 H s + 23 0.645916 2 N py 24 -0.512571 2 N pz + 36 -0.469955 5 H s 19 0.388280 2 N py + 20 -0.306121 2 N pz 31 0.216138 3 H s + 33 -0.152828 4 H s - Vector 13 Occ=0.000000D+00 E= 2.220902D-02 - MO Center= 2.0D-02, 2.8D+00, 1.3D+00, r^2= 1.2D+00 + Vector 13 Occ=0.000000D+00 E= 3.749568D-02 + MO Center= -1.8D-02, 2.9D+00, 1.4D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.695395 2 N s 20 -0.613406 2 N pz - 24 0.541148 2 N pz 19 -0.508694 2 N py - 23 0.425345 2 N py 17 0.397913 2 N s - 14 0.307510 1 F dyz 18 0.239385 2 N px - 5 -0.228130 1 F pz 10 -0.220916 1 F dxx + 21 -0.745955 2 N s 24 0.702046 2 N pz + 20 -0.621161 2 N pz 23 0.610924 2 N py + 19 -0.512425 2 N py 17 0.409967 2 N s + 6 0.378880 1 F s 14 0.333520 1 F dyz + 22 -0.283790 2 N px 18 0.268394 2 N px - Vector 14 Occ=0.000000D+00 E= 1.207438D-01 - MO Center= -1.6D-01, 3.2D+00, 1.8D+00, r^2= 2.0D+00 + Vector 14 Occ=0.000000D+00 E= 1.347042D-01 + MO Center= -1.3D-01, 3.1D+00, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.050918 1 F s 24 -1.016742 2 N pz - 23 -0.855762 2 N py 22 0.476044 2 N px - 2 0.388247 1 F s 21 0.356756 2 N s - 35 0.343273 5 H s 9 -0.268242 1 F pz - 15 -0.254140 1 F dzz 33 0.231943 4 H s + 6 1.068553 1 F s 24 0.965026 2 N pz + 23 0.713811 2 N py 22 -0.462540 2 N px + 2 -0.429008 1 F s 31 -0.324139 3 H s + 21 -0.317073 2 N s 35 -0.313047 5 H s + 15 0.253619 1 F dzz 10 0.249347 1 F dxx - Vector 15 Occ=0.000000D+00 E= 2.132392D-01 - MO Center= -2.3D-01, 3.0D+00, 1.8D+00, r^2= 1.7D+00 + Vector 15 Occ=0.000000D+00 E= 2.271881D-01 + MO Center= -5.5D-03, 3.2D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.988092 2 N px 23 -0.896475 2 N py - 33 0.692348 4 H s 18 0.365422 2 N px - 31 -0.352763 3 H s 35 -0.325855 5 H s - 19 0.298383 2 N py 26 0.283012 2 N dxy - 24 0.236959 2 N pz 7 0.193216 1 F px + 22 -0.977151 2 N px 24 -0.806203 2 N pz + 35 -0.660161 5 H s 31 0.537234 3 H s + 23 0.441871 2 N py 18 0.352440 2 N px + 20 0.278964 2 N pz 7 0.193920 1 F px + 25 -0.176028 2 N dxx 19 -0.156510 2 N py - Vector 16 Occ=0.000000D+00 E= 2.240371D-01 - MO Center= 3.3D-02, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Vector 16 Occ=0.000000D+00 E= 2.290619D-01 + MO Center= -2.3D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.000229 2 N pz 22 -0.800840 2 N px - 31 0.647618 3 H s 23 0.560888 2 N py - 35 -0.552165 5 H s 18 0.298221 2 N px - 20 0.285797 2 N pz 19 -0.228275 2 N py - 29 -0.187855 2 N dyz 7 0.167711 1 F px + 23 -1.035455 2 N py 22 -0.728337 2 N px + 33 0.724641 4 H s 31 -0.420184 3 H s + 24 0.347775 2 N pz 19 0.342092 2 N py + 18 0.294914 2 N px 26 0.283473 2 N dxy + 35 -0.191177 5 H s 20 -0.172631 2 N pz - Vector 17 Occ=0.000000D+00 E= 3.740123D-01 - MO Center= -5.9D-01, 3.4D+00, 1.7D+00, r^2= 2.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.601887D-01 + MO Center= 6.0D-02, 3.7D+00, 1.8D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.721694 5 H s 22 -1.385362 2 N px - 34 0.916279 4 H s 18 0.786265 2 N px - 32 0.670974 3 H s 24 -0.612630 2 N pz - 35 0.578171 5 H s 20 0.349439 2 N pz - 33 -0.318798 4 H s 31 -0.229317 3 H s + 34 -1.706895 4 H s 22 1.163682 2 N px + 23 0.991134 2 N py 36 0.882192 5 H s + 32 0.711321 3 H s 18 -0.637951 2 N px + 33 0.587227 4 H s 19 -0.541072 2 N py + 24 -0.254024 2 N pz 35 -0.253787 5 H s - Vector 18 Occ=0.000000D+00 E= 3.781126D-01 - MO Center= 9.6D-02, 3.3D+00, 2.2D+00, r^2= 2.2D+00 + Vector 18 Occ=0.000000D+00 E= 3.636221D-01 + MO Center= -5.0D-01, 3.1D+00, 2.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.540772 3 H s 34 -1.413246 4 H s - 23 1.236951 2 N py 24 -0.862257 2 N pz - 19 -0.689394 2 N py 31 -0.494269 3 H s - 20 0.480512 2 N pz 33 0.456717 4 H s - 22 0.417665 2 N px 18 -0.234556 2 N px + 32 -1.489032 3 H s 36 1.408794 5 H s + 24 1.007558 2 N pz 22 0.879564 2 N px + 23 -0.775017 2 N py 20 -0.560835 2 N pz + 18 -0.489332 2 N px 31 0.484990 3 H s + 35 -0.470170 5 H s 19 0.430337 2 N py - Vector 19 Occ=0.000000D+00 E= 4.373340D-01 - MO Center= -1.7D-01, 3.3D+00, 2.0D+00, r^2= 2.2D+00 + Vector 19 Occ=0.000000D+00 E= 4.208905D-01 + MO Center= -2.9D-01, 3.3D+00, 2.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.859450 2 N s 17 -0.959616 2 N s - 32 -0.877582 3 H s 34 -0.846889 4 H s - 36 -0.738360 5 H s 33 0.580726 4 H s - 31 0.558627 3 H s 35 0.553945 5 H s - 24 0.460051 2 N pz 23 0.287207 2 N py + 21 -1.842726 2 N s 17 0.949022 2 N s + 32 0.880784 3 H s 36 0.853744 5 H s + 34 0.722031 4 H s 31 -0.586639 3 H s + 35 -0.576140 5 H s 33 -0.507847 4 H s + 24 -0.414181 2 N pz 23 -0.268784 2 N py - Vector 20 Occ=0.000000D+00 E= 7.847240D-01 - MO Center= -1.0D-01, 3.1D+00, 1.7D+00, r^2= 1.9D+00 + Vector 20 Occ=0.000000D+00 E= 7.846233D-01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -3.684175 2 N s 17 1.236297 2 N s - 34 0.664069 4 H s 32 0.651699 3 H s - 36 0.559801 5 H s 6 -0.540001 1 F s - 35 0.528271 5 H s 10 0.488123 1 F dxx - 33 0.440719 4 H s 31 0.420606 3 H s + 21 3.751268 2 N s 17 -1.284496 2 N s + 34 -0.635022 4 H s 36 -0.618927 5 H s + 32 -0.616365 3 H s 31 -0.521752 3 H s + 35 -0.517112 5 H s 6 0.475829 1 F s + 33 -0.470910 4 H s 15 -0.461963 1 F dzz - Nuclear repulsion energy = 36.6411583971626 - Bq nuclear interaction energy = 3.07158420936477 + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 center of mass -------------- - x = 0.02475275 y = 5.36782721 z = 2.55545876 + x = 0.01754690 y = 5.37377981 z = 2.55927221 moments of inertia (a.u.) ------------------ - 52.823899023458 7.506088899375 9.342691958604 - 7.506088899375 39.777559563175 -20.817064710402 - 9.342691958604 -20.817064710402 29.950858663747 + 50.596747545144 8.219008049456 9.666383922328 + 8.219008049456 37.704329207102 -19.837920818372 + 9.666383922328 -19.837920818372 31.326324264492 Multipole analysis of the density --------------------------------- @@ -2583,36 +2651,36 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -8.000000 17.000000 - 1 1 0 0 -0.263827 -0.208304 -0.208304 0.152781 - 1 0 1 0 5.776558 -43.018434 -43.018434 91.813426 - 1 0 0 1 3.125207 -20.473747 -20.473747 44.072700 + 1 1 0 0 -0.275497 -0.136800 -0.136800 -0.001897 + 1 0 1 0 5.761586 -43.084382 -43.084382 91.930350 + 1 0 0 1 3.135476 -20.532856 -20.532856 44.201187 - 2 2 0 0 -6.868475 -6.926381 -6.926381 6.984288 - 2 1 1 0 -1.822384 0.867798 0.867798 -3.557980 - 2 1 0 1 -1.068858 1.969437 1.969437 -5.007732 - 2 0 2 0 27.507195 -241.499183 -241.499183 510.505561 - 2 0 1 1 19.314698 -115.463248 -115.463248 250.241193 - 2 0 0 2 4.170476 -65.259830 -65.259830 134.690135 + 2 2 0 0 -6.822782 -7.158054 -7.158054 7.493327 + 2 1 1 0 -1.971980 1.425599 1.425599 -4.823178 + 2 1 0 1 -1.187900 2.228805 2.228805 -5.645509 + 2 0 2 0 27.555520 -242.374554 -242.374554 512.304627 + 2 0 1 1 19.331874 -115.692254 -115.692254 250.716383 + 2 0 0 2 3.999507 -64.872459 -64.872459 133.744425 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values - Bq nuclear interaction energy = 3.51307959039217 + Bq nuclear interaction energy = 3.50519354222742 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -85.028267096 (-.223242E+06 kjoule/mol) - quantum energy adjusted -1.028267096 (-.269972E+04 kjoule/mol) - quantum energy internal -85.632173997 (-.224827E+06 kjoule/mol) - Bq-nuclear energy 3.513079590 (0.922359E+04 kjoule/mol) - Bq-electron energy -2.909172689 (-.763803E+04 kjoule/mol) - classical energy 0.058553248 (0.153732E+03 kjoule/mol) - total qmmm energy -0.969713848 (-.254598E+04 kjoule/mol) + quantum energy -85.032264424 (-.223252E+06 kjoule/mol) + quantum energy adjusted -1.032264424 (-.271021E+04 kjoule/mol) + quantum energy internal -85.634066841 (-.224832E+06 kjoule/mol) + Bq-nuclear energy 3.505193542 (0.920289E+04 kjoule/mol) + Bq-electron energy -2.903391124 (-.762285E+04 kjoule/mol) + classical energy 0.059354000 (0.155834E+03 kjoule/mol) + total qmmm energy -0.972910424 (-.255438E+04 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-1.5D-02 hess= 1.5D-02 energy= -0.969714 mode=downhill - new step= 0.52 predicted energy= -0.973070 + step= 1.00 grad=-1.6D-03 hess= 8.4D-04 energy= -0.972910 mode=accept + new step= 1.00 predicted energy= -0.972910 -------- Step 3 @@ -2626,11 +2694,11 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.25541022 2.34084722 0.76422268 - 2 N 7.0000 -0.12500420 3.14769783 1.72984020 - 3 H 1.0000 -0.09732911 2.66214465 2.66146533 - 4 H 1.0000 0.47795308 4.00922121 1.80462497 - 5 H 1.0000 -1.11616544 3.46731855 1.53563347 + 1 C 6.0000 0.25651758 2.34471753 0.76401761 + 2 N 7.0000 -0.14363262 3.15458575 1.72119489 + 3 H 1.0000 -0.09610863 2.66213506 2.64208590 + 4 H 1.0000 0.44065310 4.04317175 1.80051914 + 5 H 1.0000 -1.13574303 3.44701983 1.55116997 Atomic Mass ----------- @@ -2640,13 +2708,13 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 33.2401693796 + Effective nuclear repulsion energy (a.u.) 33.2330825715 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1476057569 87.3386991516 42.8891100354 + -0.4866448698 87.4994761764 42.7574031038 Total number of active Bq charges 19 frozen_density,esp F F @@ -2658,361 +2726,12 @@ QM/MM of Lys monomer QM/MM of Lys monomer - Nuclear repulsion energy = 36.8693332487712 - Bq nuclear interaction energy = 3.06676503158830 - Caching 1-el integrals + Nuclear repulsion energy = 36.8580142032416 + Bq nuclear interaction energy = 3.06575971305927 - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 16 - Alpha electrons : 8 - Beta electrons : 8 - Charge : 1 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - AO basis - number of functions: 36 - number of shells: 18 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + The DFT is already converged - XC Information - -------------- - Slater Exchange Functional 1.000 local - VWN V Correlation Functional 1.000 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - F_L 0.50 49 6.0 434 - N 0.65 49 5.0 434 - H 0.35 45 6.0 434 - Grid pruning is: on - Number of quadrature shells: 233 - 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 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - Nuclear repulsion energy = 36.8693332487712 - Bq nuclear interaction energy = 3.06676503158830 - - Loading old vectors from job with title : - -QM/MM of Lys monomer - - Nuclear repulsion energy = 36.8693332487712 - Bq nuclear interaction energy = 3.06676503158830 - Time after variat. SCF: 15.0 - Time prior to 1st pass: 15.0 - - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 38573 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.468D+04 #integrals = 2.361D+05 #direct = 0.0% #cached =100.0% - - Nuclear repulsion energy = 36.8693332487712 - Bq nuclear interaction energy = 3.06676503158830 - - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 38 Max. recs in file = 205710 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 32.76 32760906 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -85.0283392089 -1.25D+02 1.78D-02 7.61D-02 15.5 - Nuclear repulsion energy = 36.8693332487712 - Bq nuclear interaction energy = 3.06676503158830 - d= 0,ls=0.0,diis 2 -85.0322035090 -3.86D-03 2.11D-03 4.63D-03 15.7 - Nuclear repulsion energy = 36.8693332487712 - Bq nuclear interaction energy = 3.06676503158830 - d= 0,ls=0.0,diis 3 -85.0320050710 1.98D-04 1.14D-03 6.32D-03 15.9 - Nuclear repulsion energy = 36.8693332487712 - Bq nuclear interaction energy = 3.06676503158830 - d= 0,ls=0.0,diis 4 -85.0325977367 -5.93D-04 3.35D-04 2.49D-04 16.2 - Nuclear repulsion energy = 36.8693332487712 - Bq nuclear interaction energy = 3.06676503158830 - d= 0,ls=0.0,diis 5 -85.0326175772 -1.98D-05 8.63D-05 1.12D-05 16.4 - Nuclear repulsion energy = 36.8693332487712 - Bq nuclear interaction energy = 3.06676503158830 - d= 0,ls=0.0,diis 6 -85.0326186558 -1.08D-06 2.51D-05 1.50D-07 16.6 - Nuclear repulsion energy = 36.8693332487712 - Bq nuclear interaction energy = 3.06676503158830 - d= 0,ls=0.0,diis 7 -85.0326186702 -1.45D-08 9.62D-06 3.77D-08 16.9 - Nuclear repulsion energy = 36.8693332487712 - Bq nuclear interaction energy = 3.06676503158830 - - - Total DFT energy = -85.032618670235 - One electron energy = -191.957951289278 - Coulomb energy = 78.799980501236 - Exchange-Corr. energy = -11.810746162553 - Nuclear repulsion energy = 39.936098280360 - - Numeric. integr. density = 16.000004437168 - - Total iterative time = 1.9s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.440575D+01 - MO Center= -1.2D-01, 3.1D+00, 1.7D+00, r^2= 2.0D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.989774 2 N s - - Vector 2 Occ=2.000000D+00 E=-4.952690D+00 - MO Center= 2.5D-01, 2.3D+00, 7.7D-01, r^2= 1.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.138392 1 F s 10 0.673527 1 F dxx - 13 0.653022 1 F dyy 15 0.641319 1 F dzz - 21 0.497078 2 N s 1 -0.328108 1 F s - 2 -0.217121 1 F s 24 -0.215418 2 N pz - 9 -0.200741 1 F pz 23 -0.180134 2 N py - - Vector 3 Occ=2.000000D+00 E=-1.325732D+00 - MO Center= -9.7D-02, 3.1D+00, 1.6D+00, r^2= 7.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.491767 2 N s 17 0.423018 2 N s - 6 -0.297559 1 F s 16 -0.208840 2 N s - - Vector 4 Occ=2.000000D+00 E=-9.730537D-01 - MO Center= -3.2D-02, 3.0D+00, 1.6D+00, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.382434 2 N pz 19 0.312315 2 N py - 6 0.296595 1 F s 24 0.206715 2 N pz - 9 -0.197671 1 F pz 5 -0.197473 1 F pz - 23 0.168904 2 N py 4 -0.165448 1 F py - 8 -0.163109 1 F py - - Vector 5 Occ=2.000000D+00 E=-9.445338D-01 - MO Center= -1.8D-01, 3.0D+00, 1.6D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.295397 2 N pz 18 -0.290434 2 N px - 19 0.266199 2 N py 35 0.186690 5 H s - 31 -0.178516 3 H s 24 -0.168679 2 N pz - 22 -0.163538 2 N px 9 -0.155009 1 F pz - - Vector 6 Occ=2.000000D+00 E=-9.389529D-01 - MO Center= -2.1D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.386231 2 N px 19 0.281836 2 N py - 22 0.222523 2 N px 33 0.199649 4 H s - 23 0.166052 2 N py 7 0.157171 1 F px - - Vector 7 Occ=2.000000D+00 E=-7.048727D-01 - MO Center= 1.3D-01, 2.5D+00, 9.8D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.428972 1 F px 9 0.414077 1 F pz - 8 -0.297911 1 F py 3 0.269649 1 F px - 5 0.259496 1 F pz 4 -0.188839 1 F py - - Vector 8 Occ=2.000000D+00 E=-6.998173D-01 - MO Center= 2.3D-01, 2.6D+00, 9.6D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.485019 1 F px 8 0.399623 1 F py - 3 0.302501 1 F px 4 0.265885 1 F py - 9 -0.213677 1 F pz 33 -0.165914 4 H s - 18 -0.151434 2 N px 19 -0.151247 2 N py - - Vector 9 Occ=0.000000D+00 E=-6.058394D-01 - MO Center= 2.4D-01, 2.3D+00, 7.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.859736 1 F s 21 0.653737 2 N s - 9 -0.627283 1 F pz 24 -0.555605 2 N pz - 8 -0.553837 1 F py 23 -0.465172 2 N py - 10 0.318387 1 F dxx 13 0.306056 1 F dyy - 15 0.305445 1 F dzz 22 0.225186 2 N px - - Vector 10 Occ=0.000000D+00 E=-3.567572D-01 - MO Center= -3.6D-01, 3.3D+00, 2.0D+00, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.432138 2 N s 36 0.862643 5 H s - 32 0.815321 3 H s 34 0.680969 4 H s - 17 -0.332137 2 N s 24 -0.248724 2 N pz - 23 -0.180293 2 N py 22 0.165237 2 N px - - Vector 11 Occ=0.000000D+00 E=-3.007745D-01 - MO Center= -6.6D-01, 3.2D+00, 2.0D+00, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.243169 5 H s 32 -1.027963 3 H s - 22 0.601061 2 N px 24 0.508755 2 N pz - 18 0.364986 2 N px 34 -0.331406 4 H s - 20 0.295383 2 N pz 23 -0.247007 2 N py - 35 0.211669 5 H s 31 -0.164080 3 H s - - Vector 12 Occ=0.000000D+00 E=-2.945959D-01 - MO Center= 2.9D-01, 3.6D+00, 2.0D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.355643 4 H s 32 0.866159 3 H s - 23 0.613446 2 N py 22 0.464758 2 N px - 19 0.365975 2 N py 36 0.327932 5 H s - 18 0.286871 2 N px 24 -0.266710 2 N pz - 33 -0.229392 4 H s 20 -0.167485 2 N pz - - Vector 13 Occ=0.000000D+00 E= 3.811319D-02 - MO Center= -7.1D-03, 2.9D+00, 1.4D+00, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -0.747573 2 N s 24 0.716984 2 N pz - 20 -0.618814 2 N pz 23 0.611113 2 N py - 19 -0.521274 2 N py 17 0.408919 2 N s - 6 0.384581 1 F s 14 0.336608 1 F dyz - 22 -0.269447 2 N px 18 0.256509 2 N px - - Vector 14 Occ=0.000000D+00 E= 1.341615D-01 - MO Center= -1.2D-01, 3.1D+00, 1.7D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -1.067309 1 F s 24 -0.933390 2 N pz - 23 -0.747635 2 N py 22 0.444200 2 N px - 2 0.429013 1 F s 35 0.341863 5 H s - 21 0.327109 2 N s 31 0.291672 3 H s - 15 -0.252229 1 F dzz 10 -0.247557 1 F dxx - - Vector 15 Occ=0.000000D+00 E= 2.261562D-01 - MO Center= -2.1D-01, 3.0D+00, 1.7D+00, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -0.937085 2 N px 23 -0.915479 2 N py - 33 0.719945 4 H s 18 0.365821 2 N px - 31 -0.338580 3 H s 35 -0.310346 5 H s - 19 0.299004 2 N py 26 0.293648 2 N dxy - 24 0.210919 2 N pz 7 0.203728 1 F px - - Vector 16 Occ=0.000000D+00 E= 2.317196D-01 - MO Center= 1.1D-03, 3.2D+00, 1.7D+00, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.901189 2 N pz 22 0.792350 2 N px - 31 -0.628361 3 H s 35 0.596021 5 H s - 23 -0.582328 2 N py 20 -0.298076 2 N pz - 18 -0.296376 2 N px 19 0.224209 2 N py - 29 0.179522 2 N dyz 25 0.174934 2 N dxx - - Vector 17 Occ=0.000000D+00 E= 3.588568D-01 - MO Center= -6.3D-01, 3.3D+00, 1.8D+00, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.653110 5 H s 22 1.206964 2 N px - 32 -1.101225 3 H s 24 0.853000 2 N pz - 18 -0.668868 2 N px 35 -0.550244 5 H s - 20 -0.475465 2 N pz 34 -0.450818 4 H s - 23 -0.435770 2 N py 31 0.360570 3 H s - - Vector 18 Occ=0.000000D+00 E= 3.630759D-01 - MO Center= 1.2D-01, 3.4D+00, 2.0D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.575415 4 H s 32 1.261598 3 H s - 23 1.148287 2 N py 22 0.824621 2 N px - 19 -0.632389 2 N py 24 -0.631038 2 N pz - 33 0.515715 4 H s 18 -0.454325 2 N px - 36 0.407098 5 H s 31 -0.406608 3 H s - - Vector 19 Occ=0.000000D+00 E= 4.195773D-01 - MO Center= -1.6D-01, 3.3D+00, 1.9D+00, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.830324 2 N s 17 0.945159 2 N s - 34 0.889794 4 H s 32 0.823571 3 H s - 36 0.741960 5 H s 33 -0.577054 4 H s - 31 -0.552784 3 H s 35 -0.541086 5 H s - 24 -0.414510 2 N pz 23 -0.343449 2 N py - - Vector 20 Occ=0.000000D+00 E= 7.829862D-01 - MO Center= -1.3D-01, 3.2D+00, 1.7D+00, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 3.727331 2 N s 17 -1.279243 2 N s - 34 -0.662733 4 H s 32 -0.617655 3 H s - 36 -0.575160 5 H s 35 -0.530005 5 H s - 31 -0.493229 3 H s 33 -0.466487 4 H s - 6 0.461053 1 F s 15 -0.408427 1 F dzz - - Nuclear repulsion energy = 36.8693332487712 - Bq nuclear interaction energy = 3.06676503158830 - - center of mass - -------------- - x = 0.03731614 y = 5.36358171 z = 2.56783542 - - moments of inertia (a.u.) - ------------------ - 50.830273672204 7.829586550863 9.226878436415 - 7.829586550863 37.845355271433 -19.868595740992 - 9.226878436415 -19.868595740992 30.737781236841 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 1.000000 -8.000000 -8.000000 17.000000 - - 1 1 0 0 -0.258652 -0.296851 -0.296851 0.335050 - 1 0 1 0 5.755100 -43.003580 -43.003580 91.762259 - 1 0 0 1 3.133421 -20.599930 -20.599930 44.333281 - - 2 2 0 0 -6.841292 -7.080559 -7.080559 7.319826 - 2 1 1 0 -1.846672 0.473271 0.473271 -2.793215 - 2 1 0 1 -1.082078 1.704914 1.704914 -4.491907 - 2 0 2 0 27.395670 -241.447815 -241.447815 510.291299 - 2 0 1 1 19.281378 -115.850933 -115.850933 250.983243 - 2 0 0 2 4.078518 -65.334089 -65.334089 134.746695 - - - Parallel integral file used 6 records with 0 large values + Total DFT energy = -85.032264423593 @@ -3033,20 +2752,20 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 F_L 0.482655 4.423560 1.444171 0.021423 0.007189 -0.027941 - 2 N -0.236224 5.948286 3.268924 -0.001080 -0.004649 0.013340 - 3 H -0.183925 5.030724 5.029440 -0.000006 0.001575 0.000384 - 4 H 0.903200 7.576330 3.410247 0.000182 0.001814 0.001875 - 5 H -2.109247 6.552282 2.901926 -0.004572 -0.000139 -0.003930 + 1 F_L 0.484748 4.430874 1.443784 0.024201 0.003273 -0.027042 + 2 N -0.271426 5.961303 3.252587 -0.013463 -0.007075 0.012193 + 3 H -0.181619 5.030706 4.992818 -0.000387 0.001469 -0.004479 + 4 H 0.832714 7.640487 3.402488 0.003572 0.009157 0.003025 + 5 H -2.146243 6.513923 2.931286 0.002331 -0.001105 0.000191 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.83 | + | CPU | 0.01 | 0.21 | ---------------------------------------- - | WALL | 0.02 | 0.83 | + | WALL | 0.01 | 0.22 | ---------------------------------------- - Bq nuclear interaction energy = 3.50612243919183 + Bq nuclear interaction energy = 3.50519354222742 Calculating forces on classical charges --------------------------------------- Total number of charges 19 @@ -3057,29 +2776,6 @@ QM/MM of Lys monomer QM/MM of Lys monomer - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 0.0197088 Y = 5.3977799 Z = 2.6078401 - - Dipole moment 0.6938279711 A.U. - DMX -0.2783612327 DMXEFC 0.0000000000 - DMY 0.3573198119 DMYEFC 0.0000000000 - DMZ 0.5255804692 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6938279711 A.U. - - Dipole moment 1.7635481247 Debye(s) - DMX -0.7075290280 DMXEFC 0.0000000000 - DMY 0.9082232347 DMYEFC 0.0000000000 - DMZ 1.3359023986 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7635481247 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -3092,19 +2788,19 @@ QM/MM of Lys monomer ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -85.032618670 (-.223253E+06 kjoule/mol) - quantum energy adjusted -1.032618670 (-.271114E+04 kjoule/mol) - quantum energy internal -85.634204138 (-.224833E+06 kjoule/mol) - Bq-nuclear energy 3.506122439 (0.920532E+04 kjoule/mol) - Bq-electron energy -2.904536972 (-.762586E+04 kjoule/mol) - classical energy 0.059526270 (0.156286E+03 kjoule/mol) - total qmmm energy -0.973092401 (-.255485E+04 kjoule/mol) + quantum energy -85.032264424 (-.223252E+06 kjoule/mol) + quantum energy adjusted -1.032264424 (-.271021E+04 kjoule/mol) + quantum energy internal -85.634066841 (-.224832E+06 kjoule/mol) + Bq-nuclear energy 3.505193542 (0.920289E+04 kjoule/mol) + Bq-electron energy -2.903391124 (-.762285E+04 kjoule/mol) + classical energy 0.059354000 (0.155834E+03 kjoule/mol) + total qmmm energy -0.972910424 (-.255438E+04 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -0.97309240 -4.0D-03 0.01091 0.00478 0.03165 0.07090 18.6 +@ 3 -0.97291042 -7.3D-04 0.01063 0.00553 0.01509 0.03855 9.8 Total number of active Bq charges 19 @@ -3117,8 +2813,8 @@ QM/MM of Lys monomer QM/MM of Lys monomer - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 + Nuclear repulsion energy = 36.8553791704771 + Bq nuclear interaction energy = 3.07515047222296 Caching 1-el integrals General Information @@ -3181,276 +2877,276 @@ QM/MM of Lys monomer XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 + Nuclear repulsion energy = 36.8553791704771 + Bq nuclear interaction energy = 3.07515047222296 Loading old vectors from job with title : QM/MM of Lys monomer - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 - Time after variat. SCF: 18.2 - Time prior to 1st pass: 18.2 + Nuclear repulsion energy = 36.8553791704771 + Bq nuclear interaction energy = 3.07515047222296 + Time after variat. SCF: 8.6 + Time prior to 1st pass: 8.6 - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 38573 + Max. records in memory = 3 Max. records in file = 20840 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.468D+04 #integrals = 2.361D+05 #direct = 0.0% #cached =100.0% - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + Nuclear repulsion energy = 36.8553791704771 + Bq nuclear interaction energy = 3.07515047222296 + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 38 Max. recs in file = 205710 + Max. records in memory = 11 Max. recs in file = 111143 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 32.76 32760906 + Stack Space remaining (MW): 32.76 32760657 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -85.0308136395 -1.25D+02 4.59D-03 1.18D-02 18.8 - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 - d= 0,ls=0.0,diis 2 -85.0315424574 -7.29D-04 1.02D-03 1.16D-04 19.0 - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 - d= 0,ls=0.0,diis 3 -85.0315341408 8.32D-06 4.57D-04 2.33D-04 19.2 - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 - d= 0,ls=0.0,diis 4 -85.0315610733 -2.69D-05 7.65D-05 5.45D-06 19.5 - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 - d= 0,ls=0.0,diis 5 -85.0315614438 -3.71D-07 4.77D-05 9.99D-07 19.7 - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 - d= 0,ls=0.0,diis 6 -85.0315615408 -9.70D-08 1.51D-05 8.19D-08 19.9 - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 - d= 0,ls=0.0,diis 7 -85.0315615536 -1.28D-08 1.04D-06 5.31D-10 20.1 - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 + d= 0,ls=0.0,diis 1 -85.0318399636 -1.25D+02 1.47D-03 8.88D-04 8.8 + Nuclear repulsion energy = 36.8553791704771 + Bq nuclear interaction energy = 3.07515047222296 + d= 0,ls=0.0,diis 2 -85.0319191804 -7.92D-05 5.08D-04 8.43D-05 8.9 + Nuclear repulsion energy = 36.8553791704771 + Bq nuclear interaction energy = 3.07515047222296 + d= 0,ls=0.0,diis 3 -85.0319223127 -3.13D-06 2.94D-04 6.30D-05 9.0 + Nuclear repulsion energy = 36.8553791704771 + Bq nuclear interaction energy = 3.07515047222296 + d= 0,ls=0.0,diis 4 -85.0319290581 -6.75D-06 7.62D-05 1.29D-06 9.0 + Nuclear repulsion energy = 36.8553791704771 + Bq nuclear interaction energy = 3.07515047222296 + d= 0,ls=0.0,diis 5 -85.0319292088 -1.51D-07 2.22D-05 2.45D-07 9.1 + Nuclear repulsion energy = 36.8553791704771 + Bq nuclear interaction energy = 3.07515047222296 + d= 0,ls=0.0,diis 6 -85.0319292419 -3.30D-08 1.34D-06 1.36D-09 9.2 + Nuclear repulsion energy = 36.8553791704771 + Bq nuclear interaction energy = 3.07515047222296 - Total DFT energy = -85.031561553561 - One electron energy = -191.915297448863 - Coulomb energy = 78.770986909473 - Exchange-Corr. energy = -11.811495248058 - Nuclear repulsion energy = 39.924244233887 + Total DFT energy = -85.031929241883 + One electron energy = -191.932731516125 + Coulomb energy = 78.780470846457 + Exchange-Corr. energy = -11.810198214915 + Nuclear repulsion energy = 39.930529642700 - Numeric. integr. density = 16.000003388734 + Numeric. integr. density = 16.000002731872 - Total iterative time = 1.9s + Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.440591D+01 - MO Center= -1.3D-01, 3.1D+00, 1.7D+00, r^2= 2.0D-02 + Vector 1 Occ=2.000000D+00 E=-1.440586D+01 + MO Center= -1.4D-01, 3.1D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.989772 2 N s + 16 0.989776 2 N s - Vector 2 Occ=2.000000D+00 E=-4.953553D+00 - MO Center= 2.7D-01, 2.3D+00, 7.6D-01, r^2= 1.7D-01 + Vector 2 Occ=2.000000D+00 E=-4.954442D+00 + MO Center= 2.6D-01, 2.3D+00, 7.6D-01, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.128116 1 F s 10 -0.671368 1 F dxx - 13 -0.651437 1 F dyy 15 -0.640404 1 F dzz - 21 -0.490465 2 N s 1 0.328446 1 F s - 2 0.219800 1 F s 24 0.207973 2 N pz - 9 0.197168 1 F pz 23 0.180071 2 N py + 6 2.133013 1 F s 10 -0.672065 1 F dxx + 13 -0.652203 1 F dyy 15 -0.640883 1 F dzz + 21 -0.489721 2 N s 1 0.328299 1 F s + 2 0.218650 1 F s 24 0.209187 2 N pz + 9 0.198288 1 F pz 23 0.183596 2 N py - Vector 3 Occ=2.000000D+00 E=-1.326377D+00 - MO Center= -9.7D-02, 3.1D+00, 1.6D+00, r^2= 7.2D-01 + Vector 3 Occ=2.000000D+00 E=-1.325792D+00 + MO Center= -1.1D-01, 3.1D+00, 1.6D+00, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.489854 2 N s 17 -0.423716 2 N s - 6 0.291355 1 F s 16 0.208933 2 N s + 21 -0.490492 2 N s 17 -0.423605 2 N s + 6 0.294941 1 F s 16 0.208913 2 N s - Vector 4 Occ=2.000000D+00 E=-9.752493D-01 - MO Center= -5.2D-02, 3.0D+00, 1.5D+00, r^2= 1.0D+00 + Vector 4 Occ=2.000000D+00 E=-9.769890D-01 + MO Center= -5.8D-02, 3.0D+00, 1.5D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.357787 2 N pz 19 0.322795 2 N py - 6 0.298667 1 F s 9 -0.203608 1 F pz - 5 -0.201898 1 F pz 24 0.194335 2 N pz - 23 0.174648 2 N py 4 -0.164826 1 F py - 8 -0.161603 1 F py + 20 0.360449 2 N pz 19 0.323229 2 N py + 6 0.301269 1 F s 9 -0.201579 1 F pz + 5 -0.201166 1 F pz 24 0.195505 2 N pz + 23 0.175995 2 N py 4 -0.164507 1 F py + 8 -0.160461 1 F py - Vector 5 Occ=2.000000D+00 E=-9.449344D-01 - MO Center= -1.9D-01, 3.0D+00, 1.6D+00, r^2= 1.1D+00 + Vector 5 Occ=2.000000D+00 E=-9.431669D-01 + MO Center= -1.8D-01, 3.0D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.399298 2 N px 20 -0.267250 2 N pz - 22 -0.226855 2 N px 35 0.207665 5 H s - 7 -0.172565 1 F px 24 -0.151254 2 N pz + 20 -0.321580 2 N pz 18 -0.293655 2 N px + 19 0.230367 2 N py 31 -0.185035 3 H s + 24 -0.181357 2 N pz 35 0.179592 5 H s + 22 -0.165679 2 N px - Vector 6 Occ=2.000000D+00 E=-9.389372D-01 - MO Center= 1.8D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 + Vector 6 Occ=2.000000D+00 E=-9.378681D-01 + MO Center= -2.5D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.361277 2 N py 18 0.256070 2 N px - 20 -0.222687 2 N pz 23 0.210129 2 N py - 33 0.192390 4 H s 8 0.166396 1 F py - 31 -0.163482 3 H s + 18 -0.373225 2 N px 19 -0.300075 2 N py + 22 -0.215635 2 N px 33 -0.201006 4 H s + 23 -0.177401 2 N py 7 -0.154398 1 F px - Vector 7 Occ=2.000000D+00 E=-7.076062D-01 - MO Center= 1.5D-01, 2.5D+00, 9.6D-01, r^2= 1.1D+00 + Vector 7 Occ=2.000000D+00 E=-7.064356D-01 + MO Center= 1.3D-01, 2.5D+00, 9.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.502157 1 F px 9 0.384465 1 F pz - 3 0.316093 1 F px 5 0.243065 1 F pz - 8 -0.208663 1 F py 18 -0.164235 2 N px - 35 0.155987 5 H s + 7 0.465922 1 F px 9 0.404169 1 F pz + 3 0.293400 1 F px 5 0.254367 1 F pz + 8 -0.248036 1 F py 18 -0.156578 2 N px + 4 -0.156307 1 F py 35 0.152528 5 H s - Vector 8 Occ=2.000000D+00 E=-7.009415D-01 - MO Center= 2.5D-01, 2.5D+00, 9.6D-01, r^2= 1.1D+00 + Vector 8 Occ=2.000000D+00 E=-7.013388D-01 + MO Center= 2.3D-01, 2.6D+00, 9.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.449213 1 F py 7 0.400734 1 F px - 4 0.297282 1 F py 9 -0.278890 1 F pz - 3 0.249916 1 F px 19 -0.168364 2 N py - 5 -0.163959 1 F pz 33 -0.160678 4 H s + 7 -0.442111 1 F px 8 -0.424944 1 F py + 4 -0.282217 1 F py 3 -0.275946 1 F px + 9 0.250178 1 F pz 33 0.165529 4 H s + 19 0.160852 2 N py - Vector 9 Occ=0.000000D+00 E=-6.073902D-01 - MO Center= 2.6D-01, 2.3D+00, 7.6D-01, r^2= 1.3D+00 + Vector 9 Occ=0.000000D+00 E=-6.074871D-01 + MO Center= 2.5D-01, 2.3D+00, 7.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.851242 1 F s 21 0.650576 2 N s - 9 -0.616728 1 F pz 8 -0.555945 1 F py - 24 -0.548202 2 N pz 23 -0.463215 2 N py - 10 0.317576 1 F dxx 13 0.305163 1 F dyy - 15 0.304128 1 F dzz 7 0.243544 1 F px + 6 0.860596 1 F s 21 -0.655818 2 N s + 9 0.618163 1 F pz 8 0.559269 1 F py + 24 0.552010 2 N pz 23 0.464459 2 N py + 10 -0.318713 1 F dxx 13 -0.307039 1 F dyy + 15 -0.305506 1 F dzz 7 -0.238822 1 F px - Vector 10 Occ=0.000000D+00 E=-3.557372D-01 - MO Center= -2.9D-01, 3.3D+00, 2.1D+00, r^2= 2.9D+00 + Vector 10 Occ=0.000000D+00 E=-3.559092D-01 + MO Center= -3.3D-01, 3.3D+00, 2.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.434320 2 N s 32 0.880880 3 H s - 36 0.795185 5 H s 34 0.693898 4 H s - 17 -0.332189 2 N s 24 -0.294925 2 N pz - 23 -0.163889 2 N py + 21 1.429658 2 N s 32 -0.841985 3 H s + 36 -0.823313 5 H s 34 -0.704556 4 H s + 17 0.331934 2 N s 24 0.281347 2 N pz + 23 0.182725 2 N py - Vector 11 Occ=0.000000D+00 E=-3.000835D-01 - MO Center= -3.1D-01, 3.0D+00, 2.2D+00, r^2= 2.5D+00 + Vector 11 Occ=0.000000D+00 E=-2.999684D-01 + MO Center= -6.1D-01, 3.0D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.275339 3 H s 36 -0.871496 5 H s - 23 0.580569 2 N py 34 -0.578098 4 H s - 24 -0.533965 2 N pz 19 0.344521 2 N py - 20 -0.328940 2 N pz 22 -0.222742 2 N px - 31 0.217745 3 H s + 32 1.185504 3 H s 36 -1.154777 5 H s + 24 -0.531864 2 N pz 22 -0.485002 2 N px + 23 0.398724 2 N py 20 -0.320362 2 N pz + 18 -0.290931 2 N px 19 0.239036 2 N py + 31 0.196262 3 H s 35 -0.191159 5 H s - Vector 12 Occ=0.000000D+00 E=-2.931412D-01 - MO Center= -1.4D-01, 3.8D+00, 1.7D+00, r^2= 2.3D+00 + Vector 12 Occ=0.000000D+00 E=-2.951857D-01 + MO Center= 1.5D-01, 3.8D+00, 1.8D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.270315 4 H s 36 -1.059630 5 H s - 22 -0.748709 2 N px 18 -0.451370 2 N px - 23 -0.328833 2 N py 33 0.213868 4 H s - 19 -0.198599 2 N py 35 -0.174134 5 H s + 34 -1.371034 4 H s 36 0.662606 5 H s + 22 0.588143 2 N px 32 0.585818 3 H s + 23 0.538445 2 N py 18 0.364664 2 N px + 19 0.324242 2 N py 33 -0.236373 4 H s - Vector 13 Occ=0.000000D+00 E= 3.577615D-02 - MO Center= 4.4D-04, 2.9D+00, 1.4D+00, r^2= 1.3D+00 + Vector 13 Occ=0.000000D+00 E= 3.685545D-02 + MO Center= -1.4D-02, 2.9D+00, 1.4D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.741201 2 N s 24 -0.697836 2 N pz - 20 0.617098 2 N pz 23 -0.604490 2 N py - 19 0.521350 2 N py 17 -0.411316 2 N s - 6 -0.372536 1 F s 14 -0.331988 1 F dyz - 22 0.284982 2 N px 18 -0.260114 2 N px + 21 -0.743952 2 N s 24 0.720039 2 N pz + 23 0.626506 2 N py 20 -0.619090 2 N pz + 19 -0.514458 2 N py 17 0.413039 2 N s + 6 0.398814 1 F s 14 0.335655 1 F dyz + 22 -0.290336 2 N px 18 0.265317 2 N px - Vector 14 Occ=0.000000D+00 E= 1.358697D-01 - MO Center= -1.0D-01, 3.1D+00, 1.6D+00, r^2= 1.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.398894D-01 + MO Center= -1.1D-01, 3.1D+00, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.081375 1 F s 24 -0.945879 2 N pz - 23 -0.776706 2 N py 22 0.443068 2 N px - 2 0.432970 1 F s 21 0.313190 2 N s - 35 0.298028 5 H s 31 0.296014 3 H s - 15 -0.256093 1 F dzz 10 -0.250321 1 F dxx + 6 -1.080571 1 F s 24 -0.962320 2 N pz + 23 -0.726208 2 N py 22 0.456265 2 N px + 2 0.436453 1 F s 31 0.313366 3 H s + 35 0.304072 5 H s 21 0.303134 2 N s + 15 -0.257046 1 F dzz 10 -0.255978 1 F dxx - Vector 15 Occ=0.000000D+00 E= 2.228005D-01 - MO Center= -2.3D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Vector 15 Occ=0.000000D+00 E= 2.262500D-01 + MO Center= -1.7D-03, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.029984 2 N py 33 0.667623 4 H s - 22 -0.637799 2 N px 31 -0.526742 3 H s - 24 0.495524 2 N pz 19 0.359678 2 N py - 26 0.254371 2 N dxy 18 0.245807 2 N px - 20 -0.210289 2 N pz 8 0.178089 1 F py + 22 1.079124 2 N px 24 0.705239 2 N pz + 35 0.688501 5 H s 31 -0.451265 3 H s + 18 -0.398535 2 N px 33 -0.271199 4 H s + 20 -0.237869 2 N pz 7 -0.221545 1 F px + 23 -0.220477 2 N py 25 0.166446 2 N dxx - Vector 16 Occ=0.000000D+00 E= 2.289095D-01 - MO Center= -5.2D-03, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Vector 16 Occ=0.000000D+00 E= 2.273958D-01 + MO Center= -2.3D-01, 3.1D+00, 1.6D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.075763 2 N px 24 -0.728285 2 N pz - 35 -0.698837 5 H s 31 0.456640 3 H s - 18 0.382119 2 N px 23 0.276276 2 N py - 20 0.251500 2 N pz 33 0.239202 4 H s - 7 0.215409 1 F px 25 -0.166288 2 N dxx + 23 1.089785 2 N py 33 -0.684516 4 H s + 22 0.536768 2 N px 31 0.519868 3 H s + 24 -0.486122 2 N pz 19 -0.359197 2 N py + 26 -0.253785 2 N dxy 20 0.223259 2 N pz + 18 -0.221117 2 N px 8 -0.166662 1 F py - Vector 17 Occ=0.000000D+00 E= 3.595103D-01 - MO Center= -1.7D-01, 3.0D+00, 2.3D+00, r^2= 2.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.603079D-01 + MO Center= -4.6D-01, 3.1D+00, 2.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.726166 3 H s 23 1.088255 2 N py - 24 -1.070792 2 N pz 36 -0.819017 5 H s - 34 -0.729323 4 H s 19 -0.603559 2 N py - 20 0.589826 2 N pz 31 -0.576708 3 H s - 22 -0.263106 2 N px 35 0.249921 5 H s + 32 -1.521612 3 H s 36 1.364634 5 H s + 24 1.028199 2 N pz 22 0.846883 2 N px + 23 -0.801169 2 N py 20 -0.568565 2 N pz + 31 0.494079 3 H s 18 -0.468797 2 N px + 35 -0.445164 5 H s 19 0.442918 2 N py - Vector 18 Occ=0.000000D+00 E= 3.654108D-01 - MO Center= -2.6D-01, 3.6D+00, 1.7D+00, r^2= 2.3D+00 + Vector 18 Occ=0.000000D+00 E= 3.621092D-01 + MO Center= -2.6D-02, 3.6D+00, 1.8D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.480802 4 H s 22 1.455260 2 N px - 36 1.438489 5 H s 18 -0.801565 2 N px - 23 0.509811 2 N py 33 0.487966 4 H s - 35 -0.460666 5 H s 19 -0.280737 2 N py - 26 0.198751 2 N dxy 24 0.191614 2 N pz + 34 -1.657144 4 H s 22 1.208504 2 N px + 36 0.984373 5 H s 23 0.947370 2 N py + 32 0.727726 3 H s 18 -0.661339 2 N px + 33 0.545030 4 H s 19 -0.519211 2 N py + 35 -0.306050 5 H s 24 -0.259066 2 N pz - Vector 19 Occ=0.000000D+00 E= 4.217997D-01 - MO Center= -2.2D-01, 3.4D+00, 1.9D+00, r^2= 2.3D+00 + Vector 19 Occ=0.000000D+00 E= 4.195667D-01 + MO Center= -2.4D-01, 3.3D+00, 1.9D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.843522 2 N s 17 -0.947571 2 N s - 36 -0.881580 5 H s 34 -0.877760 4 H s - 32 -0.692938 3 H s 33 0.581656 4 H s - 35 0.575016 5 H s 31 0.525174 3 H s - 23 0.398991 2 N py 24 0.303213 2 N pz + 21 -1.847617 2 N s 17 0.947874 2 N s + 34 0.845006 4 H s 36 0.809582 5 H s + 32 0.800194 3 H s 35 -0.567076 5 H s + 31 -0.564363 3 H s 33 -0.557684 4 H s + 24 -0.366459 2 N pz 23 -0.337234 2 N py - Vector 20 Occ=0.000000D+00 E= 7.869550D-01 - MO Center= -1.3D-01, 3.2D+00, 1.7D+00, r^2= 1.9D+00 + Vector 20 Occ=0.000000D+00 E= 7.861083D-01 + MO Center= -1.6D-01, 3.2D+00, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -3.781461 2 N s 17 1.292774 2 N s - 34 0.662575 4 H s 36 0.621080 5 H s - 32 0.609963 3 H s 31 0.527864 3 H s - 35 0.517000 5 H s 6 -0.506741 1 F s - 33 0.492674 4 H s 24 -0.438579 2 N pz + 21 -3.749455 2 N s 17 1.286648 2 N s + 34 0.654071 4 H s 36 0.615691 5 H s + 32 0.609343 3 H s 31 0.532542 3 H s + 35 0.527907 5 H s 6 -0.488602 1 F s + 33 0.478696 4 H s 24 -0.453880 2 N pz - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 + Nuclear repulsion energy = 36.8553791704771 + Bq nuclear interaction energy = 3.07515047222296 center of mass -------------- - x = 0.05200509 y = 5.35434759 z = 2.54056960 + x = 0.02860970 y = 5.36162894 z = 2.53925275 moments of inertia (a.u.) ------------------ - 50.660089547412 8.347883439062 9.769529506989 - 8.347883439062 37.920908922457 -19.891087458046 - 9.769529506989 -19.891087458046 31.291969028820 + 50.685503251370 8.269094162462 9.694652236652 + 8.269094162462 37.746865357649 -19.914436956604 + 9.694652236652 -19.914436956604 31.289488967499 Multipole analysis of the density --------------------------------- @@ -3459,36 +3155,36 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -8.000000 17.000000 - 1 1 0 0 -0.230517 -0.415561 -0.415561 0.600605 - 1 0 1 0 5.740706 -42.929602 -42.929602 91.599909 - 1 0 0 1 3.129736 -20.387689 -20.387689 43.905114 + 1 1 0 0 -0.273801 -0.221279 -0.221279 0.168756 + 1 0 1 0 5.748513 -42.993162 -42.993162 91.734837 + 1 0 0 1 3.126045 -20.381129 -20.381129 43.888304 - 2 2 0 0 -6.820144 -7.184480 -7.184480 7.548815 - 2 1 1 0 -1.746628 -0.037355 -0.037355 -1.671919 - 2 1 0 1 -1.074781 1.544581 1.544581 -4.163943 - 2 0 2 0 27.243357 -240.684833 -240.684833 508.613022 - 2 0 1 1 19.245215 -114.527150 -114.527150 248.299515 - 2 0 0 2 4.022286 -64.175529 -64.175529 132.373345 + 2 2 0 0 -6.844726 -7.157876 -7.157876 7.471026 + 2 1 1 0 -1.991640 0.988062 0.988062 -3.967764 + 2 1 0 1 -1.210127 2.024634 2.024634 -5.259395 + 2 0 2 0 27.402213 -241.393772 -241.393772 510.189757 + 2 0 1 1 19.285397 -114.658829 -114.658829 248.603055 + 2 0 0 2 3.983152 -64.125521 -64.125521 132.234193 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values - Bq nuclear interaction energy = 3.52257796663348 + Bq nuclear interaction energy = 3.51603429058621 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -85.031561554 (-.223250E+06 kjoule/mol) - quantum energy adjusted -1.031561554 (-.270836E+04 kjoule/mol) - quantum energy internal -85.636728351 (-.224839E+06 kjoule/mol) - Bq-nuclear energy 3.522577967 (0.924853E+04 kjoule/mol) - Bq-electron energy -2.917411169 (-.765966E+04 kjoule/mol) - classical energy 0.057928330 (0.152091E+03 kjoule/mol) - total qmmm energy -0.973633224 (-.255627E+04 kjoule/mol) + quantum energy -85.031929242 (-.223251E+06 kjoule/mol) + quantum energy adjusted -1.031929242 (-.270933E+04 kjoule/mol) + quantum energy internal -85.635610634 (-.224836E+06 kjoule/mol) + Bq-nuclear energy 3.516034291 (0.923135E+04 kjoule/mol) + Bq-electron energy -2.912352899 (-.764638E+04 kjoule/mol) + classical energy 0.058467658 (0.153507E+03 kjoule/mol) + total qmmm energy -0.973461584 (-.255582E+04 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-1.2D-03 hess= 6.5D-04 energy= -0.973633 mode=accept - new step= 1.00 predicted energy= -0.973633 + step= 1.00 grad=-8.1D-04 hess= 2.6D-04 energy= -0.973462 mode=downhill + new step= 1.55 predicted energy= -0.973541 -------- Step 4 @@ -3502,11 +3198,11 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.27585722 2.33334228 0.75349450 - 2 N 7.0000 -0.12746745 3.14508708 1.71006479 - 3 H 1.0000 -0.09550430 2.65749663 2.64769052 - 4 H 1.0000 0.48190349 3.99785614 1.79785584 - 5 H 1.0000 -1.10730114 3.46822983 1.54312595 + 1 C 6.0000 0.26472692 2.33368043 0.74721306 + 2 N 7.0000 -0.13185852 3.14405292 1.70175930 + 3 H 1.0000 -0.09432062 2.66734814 2.64316718 + 4 H 1.0000 0.43439114 4.02745104 1.79342652 + 5 H 1.0000 -1.13107599 3.44803440 1.55403862 Atomic Mass ----------- @@ -3516,13 +3212,13 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 33.2239237923 + Effective nuclear repulsion energy (a.u.) 33.2281370039 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0793102165 87.1905318958 42.4812157055 + -0.2374507517 87.2170651697 42.3038325702 Total number of active Bq charges 19 frozen_density,esp F F @@ -3534,118 +3230,8 @@ QM/MM of Lys monomer QM/MM of Lys monomer - Nuclear repulsion energy = 36.8436078148247 - Bq nuclear interaction energy = 3.08063641906230 - - The DFT is already converged - - Total DFT energy = -85.031561553561 - - - - NWChem DFT Gradient Module - -------------------------- - - - QM/MM of Lys monomer - - - - charge = 1.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 F_L 0.521295 4.409378 1.423898 0.028535 0.002910 -0.029235 - 2 N -0.240879 5.943353 3.231554 -0.014448 0.003830 0.004249 - 3 H -0.180477 5.021940 5.003410 -0.000049 0.000113 0.004024 - 4 H 0.910666 7.554853 3.397455 -0.000467 -0.000059 0.002627 - 5 H -2.092496 6.554004 2.916085 0.003871 -0.001013 0.002524 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.02 | 0.83 | - ---------------------------------------- - | WALL | 0.02 | 0.83 | - ---------------------------------------- - Bq nuclear interaction energy = 3.52257796663348 - Calculating forces on classical charges - --------------------------------------- - Total number of charges 19 - NWChem Property Module - ---------------------- - - - QM/MM of Lys monomer - - - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 0.0353297 Y = 5.3882300 Z = 2.5826538 - - Dipole moment 0.7030027449 A.U. - DMX -0.2658470266 DMXEFC 0.0000000000 - DMY 0.3524763391 DMYEFC 0.0000000000 - DMZ 0.5470819392 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7030027449 A.U. - - Dipole moment 1.7868682499 Debye(s) - DMX -0.6757208483 DMXEFC 0.0000000000 - DMY 0.8959122617 DMYEFC 0.0000000000 - DMZ 1.3905540972 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7868682499 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - - -------------- - Electric field - -------------- - - 1 a.u. = 0.171524 10**(-8) dyn/esu - - Atom X Y Z Electric field (a.u.) - X Y Z Field - ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -85.031561554 (-.223250E+06 kjoule/mol) - quantum energy adjusted -1.031561554 (-.270836E+04 kjoule/mol) - quantum energy internal -85.636728351 (-.224839E+06 kjoule/mol) - Bq-nuclear energy 3.522577967 (0.924853E+04 kjoule/mol) - Bq-electron energy -2.917411169 (-.765966E+04 kjoule/mol) - classical energy 0.057928330 (0.152091E+03 kjoule/mol) - total qmmm energy -0.973633224 (-.255627E+04 kjoule/mol) ------------------------------------------------------------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -0.97363322 -5.4D-04 0.01231 0.00430 0.01911 0.03864 22.0 - - - Total number of active Bq charges 19 - frozen_density,esp F F - - NWChem DFT Module - ----------------- - - - QM/MM of Lys monomer - - - Nuclear repulsion energy = 36.9104478235296 - Bq nuclear interaction energy = 3.09758681434838 + Nuclear repulsion energy = 36.8534615575422 + Bq nuclear interaction energy = 3.08032694143288 Caching 1-el integrals General Information @@ -3708,274 +3294,276 @@ QM/MM of Lys monomer XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Nuclear repulsion energy = 36.9104478235296 - Bq nuclear interaction energy = 3.09758681434838 + Nuclear repulsion energy = 36.8534615575422 + Bq nuclear interaction energy = 3.08032694143288 Loading old vectors from job with title : QM/MM of Lys monomer - Nuclear repulsion energy = 36.9104478235296 - Bq nuclear interaction energy = 3.09758681434838 - Time after variat. SCF: 21.5 - Time prior to 1st pass: 21.5 + Nuclear repulsion energy = 36.8534615575422 + Bq nuclear interaction energy = 3.08032694143288 + Time after variat. SCF: 9.3 + Time prior to 1st pass: 9.3 - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 38573 + Max. records in memory = 3 Max. records in file = 20840 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.468D+04 #integrals = 2.361D+05 #direct = 0.0% #cached =100.0% - Nuclear repulsion energy = 36.9104478235296 - Bq nuclear interaction energy = 3.09758681434838 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + Nuclear repulsion energy = 36.8534615575422 + Bq nuclear interaction energy = 3.08032694143288 + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 38 Max. recs in file = 205710 + Max. records in memory = 11 Max. recs in file = 111143 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 32.76 32760906 + Stack Space remaining (MW): 32.76 32760657 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -85.0302592707 -1.25D+02 3.52D-03 1.06D-02 22.1 - Nuclear repulsion energy = 36.9104478235296 - Bq nuclear interaction energy = 3.09758681434838 - d= 0,ls=0.0,diis 2 -85.0309487665 -6.89D-04 8.50D-04 1.47D-04 22.3 - Nuclear repulsion energy = 36.9104478235296 - Bq nuclear interaction energy = 3.09758681434838 - d= 0,ls=0.0,diis 3 -85.0309474535 1.31D-06 4.55D-04 1.73D-04 22.5 - Nuclear repulsion energy = 36.9104478235296 - Bq nuclear interaction energy = 3.09758681434838 - d= 0,ls=0.0,diis 4 -85.0309651919 -1.77D-05 6.56D-05 3.10D-06 22.8 - Nuclear repulsion energy = 36.9104478235296 - Bq nuclear interaction energy = 3.09758681434838 - d= 0,ls=0.0,diis 5 -85.0309653813 -1.89D-07 2.75D-05 1.12D-06 23.0 - Nuclear repulsion energy = 36.9104478235296 - Bq nuclear interaction energy = 3.09758681434838 - d= 0,ls=0.0,diis 6 -85.0309655015 -1.20D-07 6.31D-06 3.01D-08 23.2 - Nuclear repulsion energy = 36.9104478235296 - Bq nuclear interaction energy = 3.09758681434838 + d= 0,ls=0.0,diis 1 -85.0315547529 -1.25D+02 8.26D-04 2.75D-04 9.5 + Nuclear repulsion energy = 36.8534615575422 + Bq nuclear interaction energy = 3.08032694143288 + d= 0,ls=0.0,diis 2 -85.0315790001 -2.42D-05 2.77D-04 2.61D-05 9.6 + Nuclear repulsion energy = 36.8534615575422 + Bq nuclear interaction energy = 3.08032694143288 + d= 0,ls=0.0,diis 3 -85.0315799107 -9.11D-07 1.59D-04 2.00D-05 9.6 + Nuclear repulsion energy = 36.8534615575422 + Bq nuclear interaction energy = 3.08032694143288 + d= 0,ls=0.0,diis 4 -85.0315820414 -2.13D-06 4.06D-05 4.33D-07 9.7 + Nuclear repulsion energy = 36.8534615575422 + Bq nuclear interaction energy = 3.08032694143288 + d= 0,ls=0.0,diis 5 -85.0315820899 -4.85D-08 1.06D-05 1.12D-07 9.8 + Nuclear repulsion energy = 36.8534615575422 + Bq nuclear interaction energy = 3.08032694143288 + d= 0,ls=0.0,diis 6 -85.0315821023 -1.24D-08 2.05D-06 1.21D-09 9.9 + Nuclear repulsion energy = 36.8534615575422 + Bq nuclear interaction energy = 3.08032694143288 - Total DFT energy = -85.030965501465 - One electron energy = -192.057014554435 - Coulomb energy = 78.831394770910 - Exchange-Corr. energy = -11.813380355819 - Nuclear repulsion energy = 40.008034637878 + Total DFT energy = -85.031582102280 + One electron energy = -191.932762704237 + Coulomb energy = 78.777089460843 + Exchange-Corr. energy = -11.809697357862 + Nuclear repulsion energy = 39.933788498975 - Numeric. integr. density = 16.000002775726 + Numeric. integr. density = 16.000002093125 - Total iterative time = 1.7s + Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.440640D+01 - MO Center= -1.1D-01, 3.1D+00, 1.7D+00, r^2= 2.0D-02 + Vector 1 Occ=2.000000D+00 E=-1.440600D+01 + MO Center= -1.3D-01, 3.1D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.989772 2 N s + 16 0.989778 2 N s - Vector 2 Occ=2.000000D+00 E=-4.956805D+00 - MO Center= 2.7D-01, 2.3D+00, 7.3D-01, r^2= 1.7D-01 + Vector 2 Occ=2.000000D+00 E=-4.955474D+00 + MO Center= 2.6D-01, 2.3D+00, 7.5D-01, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -2.137514 1 F s 10 0.673390 1 F dxx - 13 0.652949 1 F dyy 15 0.640655 1 F dzz - 21 0.490691 2 N s 1 -0.328156 1 F s - 2 -0.217555 1 F s 24 -0.211396 2 N pz - 9 -0.201145 1 F pz 23 -0.183981 2 N py + 6 2.132531 1 F s 10 -0.671974 1 F dxx + 13 -0.652031 1 F dyy 15 -0.640771 1 F dzz + 21 -0.487101 2 N s 1 0.328323 1 F s + 2 0.218848 1 F s 24 0.209157 2 N pz + 9 0.198095 1 F pz 23 0.183713 2 N py - Vector 3 Occ=2.000000D+00 E=-1.327565D+00 - MO Center= -8.4D-02, 3.1D+00, 1.6D+00, r^2= 7.2D-01 + Vector 3 Occ=2.000000D+00 E=-1.325746D+00 + MO Center= -1.1D-01, 3.1D+00, 1.6D+00, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.490300 2 N s 17 -0.423600 2 N s - 6 0.297190 1 F s 16 0.208938 2 N s + 21 -0.490362 2 N s 17 -0.423776 2 N s + 6 0.295076 1 F s 16 0.208948 2 N s - Vector 4 Occ=2.000000D+00 E=-9.796812D-01 - MO Center= -3.9D-02, 3.0D+00, 1.5D+00, r^2= 1.0D+00 + Vector 4 Occ=2.000000D+00 E=-9.789839D-01 + MO Center= -5.3D-02, 3.0D+00, 1.5D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.358865 2 N pz 19 0.327767 2 N py - 6 0.303371 1 F s 5 -0.204440 1 F pz - 9 -0.204269 1 F pz 24 0.194925 2 N pz - 23 0.177754 2 N py 4 -0.162828 1 F py - 8 -0.157419 1 F py + 20 0.358863 2 N pz 19 0.326331 2 N py + 6 0.303156 1 F s 5 -0.201206 1 F pz + 9 -0.200934 1 F pz 24 0.195198 2 N pz + 23 0.177739 2 N py 4 -0.163817 1 F py + 8 -0.158956 1 F py - Vector 5 Occ=2.000000D+00 E=-9.424994D-01 + Vector 5 Occ=2.000000D+00 E=-9.417967D-01 MO Center= -1.7D-01, 3.0D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.341552 2 N px 20 -0.300134 2 N pz - 22 -0.194349 2 N px 35 0.191754 5 H s - 19 0.186641 2 N py 24 -0.169366 2 N pz - 31 -0.165044 3 H s 7 -0.157042 1 F px + 20 0.318075 2 N pz 18 0.302532 2 N px + 19 -0.222101 2 N py 31 0.181177 3 H s + 35 -0.181092 5 H s 24 0.179993 2 N pz + 22 0.171231 2 N px - Vector 6 Occ=2.000000D+00 E=-9.413821D-01 - MO Center= 1.5D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 + Vector 6 Occ=2.000000D+00 E=-9.379383D-01 + MO Center= -2.2D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.331648 2 N px 19 -0.325139 2 N py - 33 -0.198911 4 H s 22 -0.191477 2 N px - 23 -0.189971 2 N py 20 0.173221 2 N pz - 8 -0.155855 1 F py + 18 0.366892 2 N px 19 0.303291 2 N py + 22 0.211720 2 N px 33 0.199824 4 H s + 23 0.178933 2 N py 7 0.150775 1 F px - Vector 7 Occ=2.000000D+00 E=-7.079532D-01 - MO Center= 1.3D-01, 2.5D+00, 9.5D-01, r^2= 1.1D+00 + Vector 7 Occ=2.000000D+00 E=-7.069647D-01 + MO Center= 1.3D-01, 2.5D+00, 9.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.487845 1 F px 9 0.385388 1 F pz - 3 0.307140 1 F px 5 0.242446 1 F pz - 8 -0.230435 1 F py 18 -0.165756 2 N px - 35 0.158451 5 H s + 7 -0.469954 1 F px 9 -0.400520 1 F pz + 3 -0.295995 1 F px 5 -0.252242 1 F pz + 8 0.242919 1 F py 18 0.158828 2 N px + 35 -0.154153 5 H s 4 0.152950 1 F py - Vector 8 Occ=2.000000D+00 E=-7.030461D-01 - MO Center= 2.4D-01, 2.5D+00, 9.3D-01, r^2= 1.1D+00 + Vector 8 Occ=2.000000D+00 E=-7.020514D-01 + MO Center= 2.4D-01, 2.6D+00, 9.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.434964 1 F py 7 -0.419504 1 F px - 4 -0.288536 1 F py 9 0.271862 1 F pz - 3 -0.262131 1 F px 19 0.164368 2 N py - 33 0.162768 4 H s 5 0.159123 1 F pz + 7 -0.436983 1 F px 8 -0.426543 1 F py + 4 -0.283457 1 F py 3 -0.272872 1 F px + 9 0.254939 1 F pz 33 0.165397 4 H s + 19 0.161875 2 N py - Vector 9 Occ=0.000000D+00 E=-6.086182D-01 - MO Center= 2.6D-01, 2.3D+00, 7.2D-01, r^2= 1.3D+00 + Vector 9 Occ=0.000000D+00 E=-6.081819D-01 + MO Center= 2.5D-01, 2.3D+00, 7.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.868317 1 F s 21 -0.659163 2 N s - 9 0.623798 1 F pz 24 0.559437 2 N pz - 8 0.558927 1 F py 23 0.465516 2 N py - 10 -0.320632 1 F dxx 13 -0.308595 1 F dyy - 15 -0.306545 1 F dzz 7 -0.228183 1 F px + 6 -0.863306 1 F s 21 0.657762 2 N s + 9 -0.618418 1 F pz 8 -0.560181 1 F py + 24 -0.552160 2 N pz 23 -0.465577 2 N py + 10 0.319294 1 F dxx 13 0.307581 1 F dyy + 15 0.306065 1 F dzz 7 0.238317 1 F px - Vector 10 Occ=0.000000D+00 E=-3.564276D-01 - MO Center= -3.2D-01, 3.3D+00, 2.1D+00, r^2= 2.8D+00 + Vector 10 Occ=0.000000D+00 E=-3.560792D-01 + MO Center= -3.5D-01, 3.3D+00, 2.1D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.425560 2 N s 32 -0.881488 3 H s - 36 -0.812967 5 H s 34 -0.669884 4 H s - 17 0.330466 2 N s 24 0.303805 2 N pz - 23 0.158512 2 N py 22 -0.150467 2 N px + 21 -1.422749 2 N s 32 0.855096 3 H s + 36 0.828680 5 H s 34 0.681704 4 H s + 17 -0.330852 2 N s 24 -0.292160 2 N pz + 23 -0.175841 2 N py 22 0.159553 2 N px - Vector 11 Occ=0.000000D+00 E=-3.028910D-01 - MO Center= -5.6D-01, 3.0D+00, 2.1D+00, r^2= 2.4D+00 + Vector 11 Occ=0.000000D+00 E=-3.015110D-01 + MO Center= -6.0D-01, 3.0D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.187809 3 H s 36 1.118680 5 H s - 24 0.516414 2 N pz 23 -0.462776 2 N py - 22 0.427822 2 N px 20 0.318802 2 N pz - 19 -0.276554 2 N py 18 0.257145 2 N px - 31 -0.203487 3 H s 35 0.187255 5 H s + 32 -1.177238 3 H s 36 1.145728 5 H s + 24 0.527433 2 N pz 22 0.477044 2 N px + 23 -0.401590 2 N py 20 0.321351 2 N pz + 18 0.288281 2 N px 19 -0.242483 2 N py + 31 -0.198472 3 H s 35 0.191823 5 H s - Vector 12 Occ=0.000000D+00 E=-2.924868D-01 - MO Center= 1.8D-01, 3.8D+00, 1.8D+00, r^2= 2.2D+00 + Vector 12 Occ=0.000000D+00 E=-2.939665D-01 + MO Center= 1.7D-01, 3.8D+00, 1.8D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.408378 4 H s 36 -0.722379 5 H s - 22 -0.638719 2 N px 23 -0.498166 2 N py - 32 -0.470713 3 H s 18 -0.393667 2 N px - 19 -0.293715 2 N py 33 0.233266 4 H s + 34 -1.394808 4 H s 36 0.655006 5 H s + 22 0.589469 2 N px 32 0.554081 3 H s + 23 0.539025 2 N py 18 0.366559 2 N px + 19 0.322035 2 N py 33 -0.236414 4 H s - Vector 13 Occ=0.000000D+00 E= 3.633124D-02 - MO Center= 3.1D-03, 2.9D+00, 1.4D+00, r^2= 1.4D+00 + Vector 13 Occ=0.000000D+00 E= 3.647373D-02 + MO Center= -1.1D-02, 2.9D+00, 1.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.747167 2 N s 24 -0.739604 2 N pz - 23 -0.636472 2 N py 20 0.624703 2 N pz - 19 0.514506 2 N py 6 -0.414398 1 F s - 17 -0.413093 2 N s 14 -0.339488 1 F dyz - 22 0.284085 2 N px 18 -0.248785 2 N px + 21 -0.742394 2 N s 24 0.729055 2 N pz + 23 0.634799 2 N py 20 -0.617781 2 N pz + 19 -0.515475 2 N py 17 0.414697 2 N s + 6 0.408988 1 F s 14 0.336763 1 F dyz + 22 -0.293328 2 N px 18 0.263523 2 N px - Vector 14 Occ=0.000000D+00 E= 1.412992D-01 - MO Center= -7.6D-02, 3.0D+00, 1.6D+00, r^2= 1.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.427684D-01 + MO Center= -9.4D-02, 3.1D+00, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.085264 1 F s 24 -0.965246 2 N pz - 23 -0.744092 2 N py 2 0.440569 1 F s - 22 0.400857 2 N px 31 0.311648 3 H s - 21 0.296297 2 N s 35 0.281244 5 H s - 10 -0.260067 1 F dxx 15 -0.258866 1 F dzz + 6 -1.087101 1 F s 24 -0.961416 2 N pz + 23 -0.733213 2 N py 22 0.453334 2 N px + 2 0.440244 1 F s 31 0.306816 3 H s + 35 0.298695 5 H s 21 0.296349 2 N s + 10 -0.259536 1 F dxx 15 -0.258972 1 F dzz - Vector 15 Occ=0.000000D+00 E= 2.237755D-01 - MO Center= -2.4D-03, 3.2D+00, 1.7D+00, r^2= 1.7D+00 + Vector 15 Occ=0.000000D+00 E= 2.256753D-01 + MO Center= -1.5D-02, 3.1D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.895286 2 N px 24 -0.761377 2 N pz - 35 -0.659376 5 H s 31 0.558677 3 H s - 23 0.526202 2 N py 18 0.323259 2 N px - 20 0.286814 2 N pz 19 -0.187204 2 N py - 25 -0.176501 2 N dxx 7 0.175766 1 F px + 22 1.162508 2 N px 35 0.687934 5 H s + 24 0.569165 2 N pz 18 -0.435897 2 N px + 33 -0.417099 4 H s 31 -0.324818 3 H s + 7 -0.244574 1 F px 26 -0.207248 2 N dxy + 20 -0.180118 2 N pz 3 -0.152873 1 F px - Vector 16 Occ=0.000000D+00 E= 2.266291D-01 - MO Center= -1.9D-01, 3.1D+00, 1.7D+00, r^2= 1.7D+00 + Vector 16 Occ=0.000000D+00 E= 2.265831D-01 + MO Center= -2.1D-01, 3.2D+00, 1.6D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.967498 2 N py 22 0.849708 2 N px - 33 -0.724755 4 H s 31 0.399673 3 H s - 18 -0.321973 2 N px 19 -0.316885 2 N py - 24 -0.311563 2 N pz 26 -0.286173 2 N dxy - 35 0.242024 5 H s 7 -0.186056 1 F px + 23 1.103754 2 N py 24 -0.624257 2 N pz + 31 0.610985 3 H s 33 -0.605904 4 H s + 19 -0.366469 2 N py 22 0.287722 2 N px + 20 0.270921 2 N pz 26 -0.209737 2 N dxy + 8 -0.176230 1 F py 9 0.175568 1 F pz - Vector 17 Occ=0.000000D+00 E= 3.570445D-01 - MO Center= -3.8D-01, 3.0D+00, 2.1D+00, r^2= 2.3D+00 + Vector 17 Occ=0.000000D+00 E= 3.584829D-01 + MO Center= -4.5D-01, 3.1D+00, 2.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.596908 3 H s 36 1.253571 5 H s - 24 1.043381 2 N pz 23 -0.898714 2 N py - 22 0.716233 2 N px 20 -0.574731 2 N pz - 31 0.524046 3 H s 19 0.497321 2 N py - 35 -0.400341 5 H s 18 -0.395640 2 N px + 32 -1.527667 3 H s 36 1.354436 5 H s + 24 1.034872 2 N pz 22 0.847035 2 N px + 23 -0.800373 2 N py 20 -0.570542 2 N pz + 31 0.495785 3 H s 18 -0.467528 2 N px + 19 0.441407 2 N py 35 -0.435768 5 H s - Vector 18 Occ=0.000000D+00 E= 3.638070D-01 - MO Center= -1.2D-01, 3.6D+00, 1.8D+00, r^2= 2.3D+00 + Vector 18 Occ=0.000000D+00 E= 3.628818D-01 + MO Center= -7.1D-02, 3.6D+00, 1.8D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.583743 4 H s 22 1.313457 2 N px - 36 1.151736 5 H s 23 0.813246 2 N py - 18 -0.718010 2 N px 32 0.656194 3 H s - 33 0.496586 4 H s 19 -0.447257 2 N py - 35 -0.382070 5 H s 31 -0.224772 3 H s + 34 -1.624540 4 H s 22 1.218056 2 N px + 36 1.021013 5 H s 23 0.932286 2 N py + 32 0.759636 3 H s 18 -0.665982 2 N px + 33 0.518498 4 H s 19 -0.511247 2 N py + 35 -0.329719 5 H s 24 -0.276300 2 N pz - Vector 19 Occ=0.000000D+00 E= 4.205130D-01 - MO Center= -1.5D-01, 3.4D+00, 1.9D+00, r^2= 2.2D+00 + Vector 19 Occ=0.000000D+00 E= 4.191924D-01 + MO Center= -2.1D-01, 3.4D+00, 1.9D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.848214 2 N s 34 -0.977716 4 H s - 17 -0.947100 2 N s 36 -0.768728 5 H s - 32 -0.698892 3 H s 33 0.601299 4 H s - 35 0.551340 5 H s 31 0.533198 3 H s - 23 0.424716 2 N py 24 0.319428 2 N pz + 21 1.847983 2 N s 17 -0.945496 2 N s + 34 -0.917397 4 H s 36 -0.778418 5 H s + 32 -0.752131 3 H s 33 0.585672 4 H s + 35 0.559037 5 H s 31 0.550186 3 H s + 23 0.376602 2 N py 24 0.338082 2 N pz - Vector 20 Occ=0.000000D+00 E= 7.880035D-01 - MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 1.9D+00 + Vector 20 Occ=0.000000D+00 E= 7.870641D-01 + MO Center= -1.6D-01, 3.2D+00, 1.8D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 3.768427 2 N s 17 -1.290561 2 N s - 34 -0.664041 4 H s 36 -0.626264 5 H s - 32 -0.600749 3 H s 31 -0.547776 3 H s - 35 -0.528869 5 H s 6 0.491336 1 F s - 33 -0.490395 4 H s 24 0.481641 2 N pz + 21 -3.746252 2 N s 17 1.287156 2 N s + 34 0.664532 4 H s 36 0.613351 5 H s + 32 0.604815 3 H s 31 0.538700 3 H s + 35 0.533997 5 H s 6 -0.494861 1 F s + 33 0.483137 4 H s 24 -0.478412 2 N pz - Nuclear repulsion energy = 36.9104478235296 - Bq nuclear interaction energy = 3.09758681434838 + Nuclear repulsion energy = 36.8534615575422 + Bq nuclear interaction energy = 3.08032694143288 center of mass -------------- - x = 0.06160350 y = 5.34271362 z = 2.49042732 + x = 0.03470687 y = 5.35493209 z = 2.52821920 moments of inertia (a.u.) ------------------ - 50.878476523488 7.853592453058 9.368062461007 - 7.853592453058 37.788987068609 -19.976293091965 - 9.368062461007 -19.976293091965 30.698395576844 + 50.736077078037 8.296802236828 9.710826369208 + 8.296802236828 37.771985721148 -19.957186729658 + 9.710826369208 -19.957186729658 31.270236248796 Multipole analysis of the density --------------------------------- @@ -3984,36 +3572,469 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -8.000000 17.000000 - 1 1 0 0 -0.234681 -0.485633 -0.485633 0.736584 - 1 0 1 0 5.717140 -42.842565 -42.842565 91.402269 - 1 0 0 1 3.089566 -19.995698 -19.995698 43.080962 + 1 1 0 0 -0.272813 -0.267812 -0.267812 0.262811 + 1 0 1 0 5.741350 -42.942866 -42.942866 91.627082 + 1 0 0 1 3.120793 -20.297534 -20.297534 43.715861 - 2 2 0 0 -6.867017 -7.079687 -7.079687 7.292356 - 2 1 1 0 -1.744625 -0.529747 -0.529747 -0.685130 - 2 1 0 1 -1.093856 1.289105 1.289105 -3.672066 - 2 0 2 0 27.020191 -239.712223 -239.712223 506.444638 - 2 0 1 1 18.993220 -112.222397 -112.222397 243.438014 - 2 0 0 2 3.781399 -62.294516 -62.294516 128.370431 + 2 2 0 0 -6.856999 -7.158822 -7.158822 7.460646 + 2 1 1 0 -2.002147 0.747963 0.747963 -3.498074 + 2 1 0 1 -1.222346 1.913713 1.913713 -5.049773 + 2 0 2 0 27.318390 -240.854096 -240.854096 509.026582 + 2 0 1 1 19.259975 -114.090978 -114.090978 247.441930 + 2 0 0 2 3.973869 -63.716956 -63.716956 131.407781 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values - Bq nuclear interaction energy = 3.54180892371666 + + + NWChem DFT Gradient Module + -------------------------- + + + QM/MM of Lys monomer + + + + charge = 1.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 F_L 0.500261 4.410017 1.412028 0.025197 0.004194 -0.027786 + 2 N -0.249176 5.941399 3.215859 -0.001921 -0.004005 0.000143 + 3 H -0.178240 5.040557 4.994862 -0.001899 0.001632 0.003509 + 4 H 0.820880 7.610779 3.389085 -0.003017 0.002528 0.004650 + 5 H -2.137424 6.515840 2.936707 -0.001673 0.001935 0.003122 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.21 | + ---------------------------------------- + | WALL | 0.01 | 0.22 | + ---------------------------------------- + Bq nuclear interaction energy = 3.52200577798009 + Calculating forces on classical charges + --------------------------------------- + Total number of charges 19 + NWChem Property Module + ---------------------- + + + QM/MM of Lys monomer + + + -------------- + Electric field + -------------- + + 1 a.u. = 0.171524 10**(-8) dyn/esu + + Atom X Y Z Electric field (a.u.) + X Y Z Field + ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -85.030965501 (-.223249E+06 kjoule/mol) - quantum energy adjusted -1.030965501 (-.270680E+04 kjoule/mol) - quantum energy internal -85.639045490 (-.224845E+06 kjoule/mol) - Bq-nuclear energy 3.541808924 (0.929902E+04 kjoule/mol) - Bq-electron energy -2.933728935 (-.770251E+04 kjoule/mol) - classical energy 0.057031210 (0.149735E+03 kjoule/mol) - total qmmm energy -0.973934292 (-.255706E+04 kjoule/mol) + quantum energy -85.031582102 (-.223250E+06 kjoule/mol) + quantum energy adjusted -1.031582102 (-.270842E+04 kjoule/mol) + quantum energy internal -85.636298433 (-.224838E+06 kjoule/mol) + Bq-nuclear energy 3.522005778 (0.924703E+04 kjoule/mol) + Bq-electron energy -2.917289447 (-.765934E+04 kjoule/mol) + classical energy 0.058042393 (0.152390E+03 kjoule/mol) + total qmmm energy -0.973539710 (-.255603E+04 kjoule/mol) +------------------------------------------------------------------------ + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -0.97353971 -6.3D-04 0.00499 0.00245 0.01889 0.03673 11.8 + + + Total number of active Bq charges 19 + frozen_density,esp F F + + NWChem DFT Module + ----------------- + + + QM/MM of Lys monomer + + + Nuclear repulsion energy = 36.8769046474720 + Bq nuclear interaction energy = 3.08309456515917 + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 5 + No. of electrons : 16 + Alpha electrons : 8 + Beta electrons : 8 + Charge : 1 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + AO basis - number of functions: 36 + number of shells: 18 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + F_L 0.50 49 6.0 434 + N 0.65 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 233 + 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 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Nuclear repulsion energy = 36.8769046474720 + Bq nuclear interaction energy = 3.08309456515917 + + Loading old vectors from job with title : + +QM/MM of Lys monomer + + Nuclear repulsion energy = 36.8769046474720 + Bq nuclear interaction energy = 3.08309456515917 + Time after variat. SCF: 10.3 + Time prior to 1st pass: 10.3 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 20840 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.468D+04 #integrals = 2.361D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Nuclear repulsion energy = 36.8769046474720 + Bq nuclear interaction energy = 3.08309456515917 + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 111143 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 0 + Stack Space remaining (MW): 32.76 32760657 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -85.0314082053 -1.25D+02 6.11D-04 2.51D-04 10.6 + Nuclear repulsion energy = 36.8769046474720 + Bq nuclear interaction energy = 3.08309456515917 + d= 0,ls=0.0,diis 2 -85.0314208303 -1.26D-05 2.27D-04 7.00D-05 10.6 + Nuclear repulsion energy = 36.8769046474720 + Bq nuclear interaction energy = 3.08309456515917 + d= 0,ls=0.0,diis 3 -85.0314206193 2.11D-07 1.19D-04 7.49D-05 10.7 + Nuclear repulsion energy = 36.8769046474720 + Bq nuclear interaction energy = 3.08309456515917 + d= 0,ls=0.0,diis 4 -85.0314276593 -7.04D-06 2.64D-05 1.18D-06 10.8 + Nuclear repulsion energy = 36.8769046474720 + Bq nuclear interaction energy = 3.08309456515917 + d= 0,ls=0.0,diis 5 -85.0314277637 -1.04D-07 3.18D-06 2.20D-08 10.9 + Nuclear repulsion energy = 36.8769046474720 + Bq nuclear interaction energy = 3.08309456515917 + + + Total DFT energy = -85.031427763681 + One electron energy = -191.975867473903 + Coulomb energy = 78.796721665178 + Exchange-Corr. energy = -11.812281167587 + Nuclear repulsion energy = 39.959999212631 + + Numeric. integr. density = 16.000001694767 + + Total iterative time = 0.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.440587D+01 + MO Center= -1.3D-01, 3.1D+00, 1.7D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.989773 2 N s + + Vector 2 Occ=2.000000D+00 E=-4.955411D+00 + MO Center= 2.7D-01, 2.3D+00, 7.5D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -2.131442 1 F s 10 0.671800 1 F dxx + 13 0.651979 1 F dyy 15 0.640567 1 F dzz + 21 0.487531 2 N s 1 -0.328354 1 F s + 2 -0.219094 1 F s 24 -0.209455 2 N pz + 9 -0.198130 1 F pz 23 -0.182302 2 N py + + Vector 3 Occ=2.000000D+00 E=-1.326675D+00 + MO Center= -1.0D-01, 3.1D+00, 1.6D+00, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.489530 2 N s 17 0.423916 2 N s + 6 -0.293544 1 F s 16 -0.208966 2 N s + + Vector 4 Occ=2.000000D+00 E=-9.790082D-01 + MO Center= -5.1D-02, 3.0D+00, 1.5D+00, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.360397 2 N pz 19 -0.324980 2 N py + 6 -0.303015 1 F s 5 0.201449 1 F pz + 9 0.201247 1 F pz 24 -0.195932 2 N pz + 23 -0.176845 2 N py 4 0.163671 1 F py + 8 0.158978 1 F py + + Vector 5 Occ=2.000000D+00 E=-9.427784D-01 + MO Center= -1.7D-01, 3.0D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.321994 2 N pz 18 -0.290034 2 N px + 19 0.234136 2 N py 31 -0.185391 3 H s + 24 -0.182039 2 N pz 35 0.177856 5 H s + 22 -0.163889 2 N px + + Vector 6 Occ=2.000000D+00 E=-9.391540D-01 + MO Center= -2.6D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.377503 2 N px 19 -0.296368 2 N py + 22 -0.217385 2 N px 33 -0.200953 4 H s + 23 -0.174352 2 N py 7 -0.154737 1 F px + + Vector 7 Occ=2.000000D+00 E=-7.074608D-01 + MO Center= 1.3D-01, 2.5D+00, 9.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.464634 1 F px 9 -0.403750 1 F pz + 3 -0.292655 1 F px 5 -0.254159 1 F pz + 8 0.249070 1 F py 4 0.157025 1 F py + 18 0.156728 2 N px 35 -0.152870 5 H s + + Vector 8 Occ=2.000000D+00 E=-7.023097D-01 + MO Center= 2.4D-01, 2.6D+00, 9.5D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.442878 1 F px 8 0.425544 1 F py + 4 0.282808 1 F py 3 0.276631 1 F px + 9 -0.247969 1 F pz 33 -0.165064 4 H s + 19 -0.160640 2 N py + + Vector 9 Occ=0.000000D+00 E=-6.083447D-01 + MO Center= 2.5D-01, 2.3D+00, 7.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.860936 1 F s 21 -0.655871 2 N s + 9 0.619298 1 F pz 8 0.557940 1 F py + 24 0.551988 2 N pz 23 0.464110 2 N py + 10 -0.318934 1 F dxx 13 -0.307157 1 F dyy + 15 -0.305761 1 F dzz 7 -0.239475 1 F px + + Vector 10 Occ=0.000000D+00 E=-3.554783D-01 + MO Center= -3.6D-01, 3.3D+00, 2.1D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.429598 2 N s 32 0.853967 3 H s + 36 0.836356 5 H s 34 0.681404 4 H s + 17 -0.331043 2 N s 24 -0.288420 2 N pz + 23 -0.175846 2 N py 22 0.161695 2 N px + + Vector 11 Occ=0.000000D+00 E=-3.006830D-01 + MO Center= -6.2D-01, 3.0D+00, 2.1D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.169601 3 H s 36 1.165897 5 H s + 24 0.527281 2 N pz 22 0.496348 2 N px + 23 -0.384216 2 N py 20 0.318595 2 N pz + 18 0.299426 2 N px 19 -0.231518 2 N py + 31 -0.194896 3 H s 35 0.194515 5 H s + + Vector 12 Occ=0.000000D+00 E=-2.929916D-01 + MO Center= 1.9D-01, 3.8D+00, 1.8D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.406526 4 H s 36 0.618888 5 H s + 32 0.593246 3 H s 22 0.576804 2 N px + 23 0.553144 2 N py 18 0.356638 2 N px + 19 0.328616 2 N py 33 -0.235715 4 H s + + Vector 13 Occ=0.000000D+00 E= 3.613716D-02 + MO Center= -9.0D-03, 2.9D+00, 1.4D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.742642 2 N s 24 -0.724859 2 N pz + 23 -0.628558 2 N py 20 0.618220 2 N pz + 19 0.515920 2 N py 17 -0.413832 2 N s + 6 -0.402964 1 F s 14 -0.335692 1 F dyz + 22 0.292235 2 N px 18 -0.263117 2 N px + + Vector 14 Occ=0.000000D+00 E= 1.413885D-01 + MO Center= -9.5D-02, 3.1D+00, 1.6D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.086170 1 F s 24 0.962495 2 N pz + 23 0.740751 2 N py 22 -0.447163 2 N px + 2 -0.439317 1 F s 31 -0.303050 3 H s + 35 -0.296769 5 H s 21 -0.294078 2 N s + 15 0.259046 1 F dzz 10 0.258576 1 F dxx + + Vector 15 Occ=0.000000D+00 E= 2.246059D-01 + MO Center= -8.3D-02, 3.0D+00, 1.8D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.188856 2 N px 33 0.624689 4 H s + 35 -0.592880 5 H s 23 -0.484647 2 N py + 18 0.449528 2 N px 26 0.273873 2 N dxy + 7 0.254448 1 F px 24 -0.250981 2 N pz + 3 0.159003 1 F px + + Vector 16 Occ=0.000000D+00 E= 2.257321D-01 + MO Center= -1.5D-01, 3.2D+00, 1.6D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.991064 2 N py 24 0.815830 2 N pz + 31 -0.693355 3 H s 33 0.376613 4 H s + 35 0.361876 5 H s 19 0.337422 2 N py + 20 -0.319755 2 N pz 22 0.213575 2 N px + 9 -0.191572 1 F pz 29 0.187107 2 N dyz + + Vector 17 Occ=0.000000D+00 E= 3.595239D-01 + MO Center= -4.8D-01, 3.1D+00, 2.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.479351 3 H s 36 1.418322 5 H s + 24 1.015487 2 N pz 22 0.918120 2 N px + 23 -0.747301 2 N py 20 -0.560427 2 N pz + 18 -0.506671 2 N px 31 0.478272 3 H s + 35 -0.457745 5 H s 19 0.412224 2 N py + + Vector 18 Occ=0.000000D+00 E= 3.641495D-01 + MO Center= -4.2D-02, 3.5D+00, 1.9D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.628603 4 H s 22 1.164953 2 N px + 23 0.973854 2 N py 36 0.945028 5 H s + 32 0.852756 3 H s 18 -0.637972 2 N px + 19 -0.535091 2 N py 33 0.518252 4 H s + 24 -0.339899 2 N pz 35 -0.309019 5 H s + + Vector 19 Occ=0.000000D+00 E= 4.213438D-01 + MO Center= -1.9D-01, 3.4D+00, 1.9D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.854120 2 N s 17 -0.949252 2 N s + 34 -0.926550 4 H s 36 -0.765729 5 H s + 32 -0.757954 3 H s 33 0.590530 4 H s + 35 0.553104 5 H s 31 0.549497 3 H s + 23 0.376095 2 N py 24 0.345458 2 N pz + + Vector 20 Occ=0.000000D+00 E= 7.880447D-01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 3.761175 2 N s 17 -1.287261 2 N s + 34 -0.668368 4 H s 36 -0.614313 5 H s + 32 -0.608739 3 H s 31 -0.537800 3 H s + 35 -0.534975 5 H s 6 0.497335 1 F s + 33 -0.486747 4 H s 24 0.470257 2 N pz + + Nuclear repulsion energy = 36.8769046474720 + Bq nuclear interaction energy = 3.08309456515917 + + center of mass + -------------- + x = 0.03843344 y = 5.35289856 z = 2.52408506 + + moments of inertia (a.u.) + ------------------ + 50.677830685897 8.311711033522 9.762511923123 + 8.311711033522 37.841732410919 -19.929667317997 + 9.762511923123 -19.929667317997 31.182144307442 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -8.000000 -8.000000 17.000000 + + 1 1 0 0 -0.267999 -0.298452 -0.298452 0.328906 + 1 0 1 0 5.739366 -42.925238 -42.925238 91.589843 + 1 0 0 1 3.113533 -20.262348 -20.262348 43.638228 + + 2 2 0 0 -6.853017 -7.161557 -7.161557 7.470096 + 2 1 1 0 -1.975659 0.587837 0.587837 -3.151332 + 2 1 0 1 -1.210208 1.849904 1.849904 -4.910015 + 2 0 2 0 27.277606 -240.634236 -240.634236 508.546078 + 2 0 1 1 19.200599 -113.850756 -113.850756 246.902111 + 2 0 0 2 3.932057 -63.545371 -63.545371 131.022800 + + + Parallel integral file used 8 records with 0 large values + + Bq nuclear interaction energy = 3.52525903284483 +------------------------------------------------------------------------ + QM/MM Energy +------------------------------------------------------------------------ + quantum energy -85.031427764 (-.223250E+06 kjoule/mol) + quantum energy adjusted -1.031427764 (-.270801E+04 kjoule/mol) + quantum energy internal -85.636875468 (-.224840E+06 kjoule/mol) + Bq-nuclear energy 3.525259033 (0.925557E+04 kjoule/mol) + Bq-electron energy -2.919811328 (-.766596E+04 kjoule/mol) + classical energy 0.057741097 (0.151599E+03 kjoule/mol) + total qmmm energy -0.973686667 (-.255641E+04 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-9.7D-04 hess= 6.7D-04 energy= -0.973934 mode=downhill - new step= 0.72 predicted energy= -0.973985 + step= 1.00 grad=-1.7D-04 hess= 2.6D-05 energy= -0.973687 mode=downhill + new step= 3.36 predicted energy= -0.973830 -------- Step 5 @@ -4027,11 +4048,11 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.26965371 2.33091843 0.73082618 - 2 N 7.0000 -0.11524174 3.13917034 1.69172309 - 3 H 1.0000 -0.09262693 2.64297446 2.62544036 - 4 H 1.0000 0.48446706 3.99420840 1.78891790 - 5 H 1.0000 -1.10276882 3.46901684 1.54543947 + 1 C 6.0000 0.27405564 2.33373425 0.73725184 + 2 N 7.0000 -0.12786036 3.13851223 1.69815942 + 3 H 1.0000 -0.08489606 2.66570852 2.63017331 + 4 H 1.0000 0.43974993 4.00934638 1.77169567 + 5 H 1.0000 -1.12159231 3.43995436 1.54561600 Atomic Mass ----------- @@ -4041,13 +4062,13 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 33.2650636149 + Effective nuclear repulsion energy (a.u.) 33.3089495189 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1895421637 87.0519335353 41.9270036935 + -0.0329324970 87.0918022465 42.0617325856 Total number of active Bq charges 19 frozen_density,esp F F @@ -4059,8 +4080,8 @@ QM/MM of Lys monomer QM/MM of Lys monomer - Nuclear repulsion energy = 36.8932716821064 - Bq nuclear interaction energy = 3.09289011267705 + Nuclear repulsion energy = 36.9321869086828 + Bq nuclear interaction energy = 3.08964719209711 Caching 1-el integrals General Information @@ -4123,270 +4144,274 @@ QM/MM of Lys monomer XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Nuclear repulsion energy = 36.8932716821064 - Bq nuclear interaction energy = 3.09289011267705 + Nuclear repulsion energy = 36.9321869086828 + Bq nuclear interaction energy = 3.08964719209711 Loading old vectors from job with title : QM/MM of Lys monomer - Nuclear repulsion energy = 36.8932716821064 - Bq nuclear interaction energy = 3.09289011267705 - Time after variat. SCF: 23.2 - Time prior to 1st pass: 23.2 + Nuclear repulsion energy = 36.9321869086828 + Bq nuclear interaction energy = 3.08964719209711 + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 38573 + Max. records in memory = 3 Max. records in file = 20840 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.468D+04 #integrals = 2.361D+05 #direct = 0.0% #cached =100.0% - Nuclear repulsion energy = 36.8932716821064 - Bq nuclear interaction energy = 3.09289011267705 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/lys.gridpts.0 +File balance: exchanges= 0 moved= 0 time= 0.0 + + Nuclear repulsion energy = 36.9321869086828 + Bq nuclear interaction energy = 3.08964719209711 + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/lys.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 38 Max. recs in file = 205710 + Max. records in memory = 11 Max. recs in file = 111143 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 0 - Stack Space remaining (MW): 32.76 32760906 + Stack Space remaining (MW): 32.76 32760657 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -85.0311382857 -1.25D+02 9.67D-04 8.18D-04 23.8 - Nuclear repulsion energy = 36.8932716821064 - Bq nuclear interaction energy = 3.09289011267705 - d= 0,ls=0.0,diis 2 -85.0311912194 -5.29D-05 2.44D-04 1.10D-05 24.0 - Nuclear repulsion energy = 36.8932716821064 - Bq nuclear interaction energy = 3.09289011267705 - d= 0,ls=0.0,diis 3 -85.0311911062 1.13D-07 1.32D-04 1.30D-05 24.2 - Nuclear repulsion energy = 36.8932716821064 - Bq nuclear interaction energy = 3.09289011267705 - d= 0,ls=0.0,diis 4 -85.0311924797 -1.37D-06 2.07D-05 2.09D-07 24.5 - Nuclear repulsion energy = 36.8932716821064 - Bq nuclear interaction energy = 3.09289011267705 - d= 0,ls=0.0,diis 5 -85.0311924937 -1.39D-08 9.49D-06 6.63D-08 24.7 - Nuclear repulsion energy = 36.8932716821064 - Bq nuclear interaction energy = 3.09289011267705 + d= 0,ls=0.0,diis 1 -85.0307952788 -1.25D+02 1.43D-03 1.39D-03 11.1 + Nuclear repulsion energy = 36.9321869086828 + Bq nuclear interaction energy = 3.08964719209711 + d= 0,ls=0.0,diis 2 -85.0308659285 -7.06D-05 5.28D-04 3.86D-04 11.2 + Nuclear repulsion energy = 36.9321869086828 + Bq nuclear interaction energy = 3.08964719209711 + d= 0,ls=0.0,diis 3 -85.0308653357 5.93D-07 2.79D-04 4.06D-04 11.3 + Nuclear repulsion energy = 36.9321869086828 + Bq nuclear interaction energy = 3.08964719209711 + d= 0,ls=0.0,diis 4 -85.0309034612 -3.81D-05 6.26D-05 6.73D-06 11.4 + Nuclear repulsion energy = 36.9321869086828 + Bq nuclear interaction energy = 3.08964719209711 + d= 0,ls=0.0,diis 5 -85.0309040545 -5.93D-07 7.22D-06 1.19D-07 11.5 + Nuclear repulsion energy = 36.9321869086828 + Bq nuclear interaction energy = 3.08964719209711 - Total DFT energy = -85.031192493657 - One electron energy = -192.020552348306 - Coulomb energy = 78.816167681796 - Exchange-Corr. energy = -11.812969621930 - Nuclear repulsion energy = 39.986161794783 + Total DFT energy = -85.030904054534 + One electron energy = -192.076905946716 + Coulomb energy = 78.842506641194 + Exchange-Corr. energy = -11.818338849792 + Nuclear repulsion energy = 40.021834100780 - Numeric. integr. density = 16.000002575183 + Numeric. integr. density = 16.000000789992 - Total iterative time = 1.4s + Total iterative time = 0.5s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-1.440625D+01 - MO Center= -1.2D-01, 3.1D+00, 1.7D+00, r^2= 2.0D-02 + Vector 1 Occ=2.000000D+00 E=-1.440557D+01 + MO Center= -1.3D-01, 3.1D+00, 1.7D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.989772 2 N s + 16 -0.989760 2 N s - Vector 2 Occ=2.000000D+00 E=-4.955918D+00 - MO Center= 2.7D-01, 2.3D+00, 7.3D-01, r^2= 1.7D-01 + Vector 2 Occ=2.000000D+00 E=-4.955276D+00 + MO Center= 2.7D-01, 2.3D+00, 7.4D-01, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -2.134973 1 F s 10 0.672843 1 F dxx - 13 0.652538 1 F dyy 15 0.640596 1 F dzz - 21 0.490674 2 N s 1 -0.328234 1 F s - 2 -0.218160 1 F s 24 -0.210459 2 N pz - 9 -0.200054 1 F pz 23 -0.182882 2 N py + 6 2.128907 1 F s 10 -0.671391 1 F dxx + 13 -0.651854 1 F dyy 15 -0.640088 1 F dzz + 21 -0.488512 2 N s 1 0.328427 1 F s + 2 0.219667 1 F s 24 0.210215 2 N pz + 9 0.198219 1 F pz 23 0.179012 2 N py - Vector 3 Occ=2.000000D+00 E=-1.327251D+00 - MO Center= -8.7D-02, 3.1D+00, 1.6D+00, r^2= 7.2D-01 + Vector 3 Occ=2.000000D+00 E=-1.328897D+00 + MO Center= -9.9D-02, 3.1D+00, 1.6D+00, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.490167 2 N s 17 0.423633 2 N s - 6 -0.295599 1 F s 16 -0.208937 2 N s + 21 -0.487512 2 N s 17 -0.424249 2 N s + 6 0.289930 1 F s 16 0.209009 2 N s - Vector 4 Occ=2.000000D+00 E=-9.784749D-01 - MO Center= -4.3D-02, 3.0D+00, 1.5D+00, r^2= 1.0D+00 + Vector 4 Occ=2.000000D+00 E=-9.790370D-01 + MO Center= -4.6D-02, 3.0D+00, 1.5D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.358572 2 N pz 19 -0.326477 2 N py - 6 -0.302120 1 F s 9 0.204106 1 F pz - 5 0.203761 1 F pz 24 -0.194754 2 N pz - 23 -0.176935 2 N py 4 0.163378 1 F py - 8 0.158555 1 F py + 20 -0.364524 2 N pz 19 -0.321008 2 N py + 6 -0.302620 1 F s 5 0.201879 1 F pz + 9 0.201816 1 F pz 24 -0.197951 2 N pz + 23 -0.174313 2 N py 4 0.163528 1 F py + 8 0.159296 1 F py - Vector 5 Occ=2.000000D+00 E=-9.431570D-01 - MO Center= -1.8D-01, 3.0D+00, 1.6D+00, r^2= 1.1D+00 + Vector 5 Occ=2.000000D+00 E=-9.451705D-01 + MO Center= -1.5D-01, 3.0D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.383154 2 N px 20 0.275737 2 N pz - 22 0.218132 2 N px 35 -0.202227 5 H s - 7 0.171568 1 F px 24 0.155861 2 N pz + 20 0.331067 2 N pz 19 -0.268070 2 N py + 18 0.250371 2 N px 31 0.196197 3 H s + 24 0.186750 2 N pz 35 -0.166463 5 H s + 23 -0.151866 2 N py - Vector 6 Occ=2.000000D+00 E=-9.407485D-01 - MO Center= 2.2D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 + Vector 6 Occ=2.000000D+00 E=-9.419986D-01 + MO Center= -4.1D-02, 3.1D+00, 1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.349023 2 N py 18 0.281873 2 N px - 20 -0.210499 2 N pz 23 0.203370 2 N py - 33 0.193783 4 H s 8 0.165624 1 F py - 22 0.163138 2 N px 31 -0.156463 3 H s + 18 0.406206 2 N px 19 0.272807 2 N py + 22 0.232724 2 N px 33 0.201950 4 H s + 7 0.165812 1 F px 23 0.159465 2 N py - Vector 7 Occ=2.000000D+00 E=-7.078759D-01 + Vector 7 Occ=2.000000D+00 E=-7.086452D-01 MO Center= 1.4D-01, 2.5D+00, 9.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.493353 1 F px 9 -0.384182 1 F pz - 3 -0.310588 1 F px 5 -0.242060 1 F pz - 8 0.222968 1 F py 18 0.165796 2 N px - 35 -0.157976 5 H s + 7 0.454043 1 F px 9 0.409746 1 F pz + 3 0.285997 1 F px 8 -0.261523 1 F py + 5 0.257726 1 F pz 4 -0.165270 1 F py + 18 -0.152408 2 N px 35 0.150093 5 H s - Vector 8 Occ=2.000000D+00 E=-7.024726D-01 - MO Center= 2.5D-01, 2.5D+00, 9.4D-01, r^2= 1.1D+00 + Vector 8 Occ=2.000000D+00 E=-7.028989D-01 + MO Center= 2.4D-01, 2.6D+00, 9.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.439794 1 F py 7 -0.412670 1 F px - 4 -0.291514 1 F py 9 0.275095 1 F pz - 3 -0.257718 1 F px 19 0.165782 2 N py - 33 0.162098 4 H s 5 0.161268 1 F pz + 7 -0.454223 1 F px 8 -0.424105 1 F py + 3 -0.283879 1 F px 4 -0.281845 1 F py + 9 0.233350 1 F pz 33 0.164045 4 H s + 19 0.158138 2 N py - Vector 9 Occ=0.000000D+00 E=-6.082776D-01 - MO Center= 2.6D-01, 2.3D+00, 7.3D-01, r^2= 1.3D+00 + Vector 9 Occ=0.000000D+00 E=-6.087398D-01 + MO Center= 2.6D-01, 2.3D+00, 7.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.863697 1 F s 21 0.656874 2 N s - 9 -0.621888 1 F pz 8 -0.558128 1 F py - 24 -0.556377 2 N pz 23 -0.464888 2 N py - 10 0.319811 1 F dxx 13 0.307667 1 F dyy - 15 0.305902 1 F dzz 7 0.232469 1 F px + 6 -0.855315 1 F s 21 0.651333 2 N s + 9 -0.621328 1 F pz 8 -0.552645 1 F py + 24 -0.551578 2 N pz 23 -0.460669 2 N py + 10 0.318072 1 F dxx 13 0.306137 1 F dyy + 15 0.305024 1 F dzz 7 0.242183 1 F px - Vector 10 Occ=0.000000D+00 E=-3.561977D-01 - MO Center= -3.1D-01, 3.3D+00, 2.1D+00, r^2= 2.8D+00 + Vector 10 Occ=0.000000D+00 E=-3.540967D-01 + MO Center= -3.6D-01, 3.3D+00, 2.0D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.428261 2 N s 32 -0.881808 3 H s - 36 -0.807829 5 H s 34 -0.676667 4 H s - 17 0.330974 2 N s 24 0.301597 2 N pz - 23 0.159922 2 N py + 21 -1.445470 2 N s 36 0.854198 5 H s + 32 0.850920 3 H s 34 0.680989 4 H s + 17 -0.331470 2 N s 24 -0.279428 2 N pz + 23 -0.175971 2 N py 22 0.166546 2 N px - Vector 11 Occ=0.000000D+00 E=-3.019551D-01 - MO Center= -5.2D-01, 3.0D+00, 2.1D+00, r^2= 2.4D+00 + Vector 11 Occ=0.000000D+00 E=-2.987808D-01 + MO Center= -6.4D-01, 3.1D+00, 2.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.212940 3 H s 36 1.081156 5 H s - 24 0.524326 2 N pz 23 -0.490005 2 N py - 22 0.390856 2 N px 20 0.323580 2 N pz - 19 -0.291809 2 N py 34 0.256688 4 H s - 18 0.232613 2 N px 31 -0.207263 3 H s + 36 -1.206120 5 H s 32 1.150053 3 H s + 22 -0.537736 2 N px 24 -0.524858 2 N pz + 23 0.344413 2 N py 18 -0.322609 2 N px + 20 -0.311132 2 N pz 19 0.206800 2 N py + 35 -0.199544 5 H s 31 0.186355 3 H s - Vector 12 Occ=0.000000D+00 E=-2.927772D-01 - MO Center= 1.2D-01, 3.8D+00, 1.8D+00, r^2= 2.2D+00 + Vector 12 Occ=0.000000D+00 E=-2.906913D-01 + MO Center= 2.4D-01, 3.8D+00, 1.9D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.389052 4 H s 36 -0.797115 5 H s - 22 -0.666189 2 N px 23 -0.466479 2 N py - 18 -0.408302 2 N px 32 -0.403006 3 H s - 19 -0.276292 2 N py 33 0.231241 4 H s + 34 -1.428034 4 H s 32 0.680280 3 H s + 23 0.582211 2 N py 22 0.547341 2 N px + 36 0.537902 5 H s 19 0.341468 2 N py + 18 0.333610 2 N px 33 -0.233064 4 H s + 24 -0.185834 2 N pz - Vector 13 Occ=0.000000D+00 E= 3.622342D-02 - MO Center= 2.1D-03, 2.9D+00, 1.4D+00, r^2= 1.3D+00 + Vector 13 Occ=0.000000D+00 E= 3.530870D-02 + MO Center= -3.5D-03, 2.9D+00, 1.4D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.745804 2 N s 24 -0.728581 2 N pz - 23 -0.628197 2 N py 20 0.622721 2 N pz - 19 0.516519 2 N py 17 -0.412642 2 N s - 6 -0.403471 1 F s 14 -0.337529 1 F dyz - 22 0.284825 2 N px 18 -0.251975 2 N px + 21 -0.743275 2 N s 24 0.714330 2 N pz + 20 -0.619166 2 N pz 23 0.612964 2 N py + 19 -0.516865 2 N py 17 0.411758 2 N s + 6 0.388057 1 F s 14 0.333067 1 F dyz + 22 -0.289620 2 N px 18 0.262151 2 N px - Vector 14 Occ=0.000000D+00 E= 1.398135D-01 - MO Center= -8.3D-02, 3.1D+00, 1.6D+00, r^2= 1.9D+00 + Vector 14 Occ=0.000000D+00 E= 1.380835D-01 + MO Center= -9.7D-02, 3.1D+00, 1.6D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.084435 1 F s 24 -0.959362 2 N pz - 23 -0.753786 2 N py 2 0.438730 1 F s - 22 0.412328 2 N px 31 0.306859 3 H s - 21 0.300452 2 N s 35 0.286174 5 H s - 15 -0.258202 1 F dzz 10 -0.257511 1 F dxx + 6 1.082972 1 F s 24 0.964907 2 N pz + 23 0.758338 2 N py 2 -0.436581 1 F s + 22 -0.432522 2 N px 31 -0.294226 3 H s + 35 -0.291962 5 H s 21 -0.289027 2 N s + 15 0.259207 1 F dzz 10 0.256153 1 F dxx - Vector 15 Occ=0.000000D+00 E= 2.248522D-01 - MO Center= -8.4D-02, 3.2D+00, 1.6D+00, r^2= 1.7D+00 + Vector 15 Occ=0.000000D+00 E= 2.215356D-01 + MO Center= -1.5D-01, 3.0D+00, 1.7D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.885618 2 N py 24 -0.837516 2 N pz - 31 0.679828 3 H s 35 -0.484852 5 H s - 22 -0.435498 2 N px 20 0.325751 2 N pz - 19 -0.306851 2 N py 33 -0.236622 4 H s - 29 -0.188388 2 N dyz 9 0.187830 1 F pz + 22 -1.106382 2 N px 23 -0.738045 2 N py + 33 0.691771 4 H s 35 -0.475828 5 H s + 18 0.413507 2 N px 26 0.289161 2 N dxy + 19 0.238935 2 N py 7 0.232809 1 F px + 31 -0.167585 3 H s - Vector 16 Occ=0.000000D+00 E= 2.258462D-01 - MO Center= -1.2D-01, 3.0D+00, 1.7D+00, r^2= 1.7D+00 + Vector 16 Occ=0.000000D+00 E= 2.243748D-01 + MO Center= -7.5D-02, 3.2D+00, 1.6D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.160050 2 N px 33 -0.684380 4 H s - 23 0.637310 2 N py 35 0.509899 5 H s - 18 -0.430807 2 N px 26 -0.301667 2 N dxy - 7 -0.243609 1 F px 19 -0.206537 2 N py - 3 -0.152452 1 F px + 24 0.874828 2 N pz 23 -0.817341 2 N py + 31 -0.679875 3 H s 22 0.541346 2 N px + 35 0.508454 5 H s 20 -0.318859 2 N pz + 19 0.283035 2 N py 18 -0.190246 2 N px + 29 0.185121 2 N dyz 9 -0.182702 1 F pz - Vector 17 Occ=0.000000D+00 E= 3.578738D-01 - MO Center= -3.2D-01, 3.0D+00, 2.2D+00, r^2= 2.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.618968D-01 + MO Center= -5.5D-01, 3.1D+00, 2.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.649199 3 H s 36 -1.152119 5 H s - 24 -1.063590 2 N pz 23 0.954436 2 N py - 22 -0.606943 2 N px 20 0.585724 2 N pz - 31 -0.544559 3 H s 19 -0.528432 2 N py - 34 -0.366974 4 H s 35 0.364047 5 H s + 36 -1.536870 5 H s 32 1.362719 3 H s + 22 -1.053416 2 N px 24 -0.963121 2 N pz + 23 0.632473 2 N py 18 0.581683 2 N px + 20 0.532740 2 N pz 35 0.500353 5 H s + 31 -0.435303 3 H s 19 -0.348808 2 N py - Vector 18 Occ=0.000000D+00 E= 3.641904D-01 - MO Center= -1.5D-01, 3.6D+00, 1.8D+00, r^2= 2.3D+00 + Vector 18 Occ=0.000000D+00 E= 3.672917D-01 + MO Center= 1.2D-02, 3.5D+00, 1.9D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.574488 4 H s 22 -1.363624 2 N px - 36 -1.236817 5 H s 18 0.747013 2 N px - 23 -0.742818 2 N py 32 -0.509831 3 H s - 33 -0.499822 4 H s 19 0.408772 2 N py - 35 0.406040 5 H s 26 -0.187578 2 N dxy + 34 1.621731 4 H s 23 -1.048267 2 N py + 22 -1.042701 2 N px 32 -1.034756 3 H s + 36 -0.777753 5 H s 19 0.578373 2 N py + 18 0.573486 2 N px 33 -0.512906 4 H s + 24 0.466919 2 N pz 31 0.344445 3 H s - Vector 19 Occ=0.000000D+00 E= 4.208468D-01 - MO Center= -1.7D-01, 3.4D+00, 1.9D+00, r^2= 2.2D+00 + Vector 19 Occ=0.000000D+00 E= 4.265007D-01 + MO Center= -1.6D-01, 3.4D+00, 1.9D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.847478 2 N s 34 -0.949912 4 H s - 17 -0.947631 2 N s 36 -0.799912 5 H s - 32 -0.698550 3 H s 33 0.596022 4 H s - 35 0.558092 5 H s 31 0.531501 3 H s - 23 0.417140 2 N py 24 0.315996 2 N pz + 21 -1.869408 2 N s 17 0.958295 2 N s + 34 0.947319 4 H s 32 0.771184 3 H s + 36 0.737091 5 H s 33 -0.601382 4 H s + 31 -0.547422 3 H s 35 -0.539328 5 H s + 23 -0.375017 2 N py 24 -0.362124 2 N pz - Vector 20 Occ=0.000000D+00 E= 7.877753D-01 - MO Center= -1.4D-01, 3.2D+00, 1.7D+00, r^2= 1.9D+00 + Vector 20 Occ=0.000000D+00 E= 7.904297D-01 + MO Center= -1.5D-01, 3.2D+00, 1.7D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 3.775780 2 N s 17 -1.292312 2 N s - 34 -0.664373 4 H s 36 -0.625386 5 H s - 32 -0.603942 3 H s 31 -0.542904 3 H s - 35 -0.526210 5 H s 6 0.496312 1 F s - 33 -0.491474 4 H s 24 0.470281 2 N pz + 21 3.797151 2 N s 17 -1.287609 2 N s + 34 -0.676737 4 H s 32 -0.618307 3 H s + 36 -0.617019 5 H s 35 -0.537330 5 H s + 31 -0.535662 3 H s 6 0.503654 1 F s + 33 -0.496156 4 H s 24 0.450661 2 N pz - Nuclear repulsion energy = 36.8932716821064 - Bq nuclear interaction energy = 3.09289011267705 + Nuclear repulsion energy = 36.9321869086828 + Bq nuclear interaction energy = 3.08964719209711 center of mass -------------- - x = 0.05895857 y = 5.34591947 z = 2.50424449 + x = 0.04723197 y = 5.34809735 z = 2.51432425 moments of inertia (a.u.) ------------------ - 50.817012256517 7.989250019981 9.479401454267 - 7.989250019981 37.821353847557 -19.952744828127 - 9.479401454267 -19.952744828127 30.858690156683 + 50.542741545287 8.346406690498 9.885103072760 + 8.346406690498 38.008218675507 -19.864661946962 + 9.885103072760 -19.864661946962 30.975790471262 Multipole analysis of the density --------------------------------- @@ -4395,19 +4420,19 @@ QM/MM of Lys monomer - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -8.000000 -8.000000 17.000000 - 1 1 0 0 -0.233473 -0.466294 -0.466294 0.699114 - 1 0 1 0 5.723614 -42.866558 -42.866558 91.456731 - 1 0 0 1 3.100585 -20.103740 -20.103740 43.308065 + 1 1 0 0 -0.256647 -0.370802 -0.370802 0.484958 + 1 0 1 0 5.734685 -42.883618 -42.883618 91.501921 + 1 0 0 1 3.096385 -20.179276 -20.179276 43.454937 - 2 2 0 0 -6.853930 -7.107560 -7.107560 7.361191 - 2 1 1 0 -1.745052 -0.394306 -0.394306 -0.956439 - 2 1 0 1 -1.088745 1.358982 1.358982 -3.806708 - 2 0 2 0 27.081342 -239.980060 -239.980060 507.041462 - 2 0 1 1 19.062015 -112.856795 -112.856795 244.775606 - 2 0 0 2 3.847015 -62.808792 -62.808792 129.464598 + 2 2 0 0 -6.843498 -7.169117 -7.169117 7.494736 + 2 1 1 0 -1.913168 0.210176 0.210176 -2.333521 + 2 1 0 1 -1.181823 1.700451 1.700451 -4.582726 + 2 0 2 0 27.181667 -240.115731 -240.115731 507.413128 + 2 0 1 1 19.060672 -113.284231 -113.284231 245.629135 + 2 0 0 2 3.833673 -63.141966 -63.141966 130.117606 - Parallel integral file used 6 records with 0 large values + Parallel integral file used 8 records with 0 large values @@ -4428,20 +4453,20 @@ QM/MM of Lys monomer atom coordinates gradient x y z x y z - 1 F_L 0.509572 4.404797 1.381061 0.025269 0.005961 -0.027078 - 2 N -0.217775 5.932172 3.196893 -0.004054 0.000881 -0.000592 - 3 H -0.175040 4.994498 4.961363 -0.001720 0.000053 0.003930 - 4 H 0.915510 7.547959 3.380565 -0.003100 -0.000707 0.003084 - 5 H -2.083931 6.555491 2.920457 0.000148 0.000534 0.003614 + 1 F_L 0.517890 4.410118 1.393204 0.026643 0.004619 -0.029649 + 2 N -0.241621 5.930928 3.209056 -0.003028 0.001488 0.010403 + 3 H -0.160430 5.037459 4.970307 -0.002088 0.004382 -0.002562 + 4 H 0.831007 7.576566 3.348019 -0.006245 -0.004675 0.002318 + 5 H -2.119502 6.500571 2.920791 0.001689 0.000648 0.002884 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.83 | + | CPU | 0.01 | 0.21 | ---------------------------------------- - | WALL | 0.02 | 0.83 | + | WALL | 0.01 | 0.22 | ---------------------------------------- - Bq nuclear interaction energy = 3.53648049192888 + Bq nuclear interaction energy = 3.53296104492306 Calculating forces on classical charges --------------------------------------- Total number of charges 19 @@ -4452,29 +4477,6 @@ QM/MM of Lys monomer QM/MM of Lys monomer - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 0.0411243 Y = 5.3798077 Z = 2.5475332 - - Dipole moment 0.7067341992 A.U. - DMX -0.2745976563 DMXEFC 0.0000000000 - DMY 0.3438060174 DMYEFC 0.0000000000 - DMZ 0.5530522378 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7067341992 A.U. - - Dipole moment 1.7963527323 Debye(s) - DMX -0.6979628987 DMXEFC 0.0000000000 - DMY 0.8738743357 DMYEFC 0.0000000000 - DMZ 1.4057291974 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7963527323 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -4487,19 +4489,19 @@ QM/MM of Lys monomer ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -85.031192494 (-.223249E+06 kjoule/mol) - quantum energy adjusted -1.031192494 (-.270740E+04 kjoule/mol) - quantum energy internal -85.638448659 (-.224844E+06 kjoule/mol) - Bq-nuclear energy 3.536480492 (0.928503E+04 kjoule/mol) - Bq-electron energy -2.929224327 (-.769068E+04 kjoule/mol) - classical energy 0.057207032 (0.150197E+03 kjoule/mol) - total qmmm energy -0.973985462 (-.255720E+04 kjoule/mol) + quantum energy -85.030904055 (-.223249E+06 kjoule/mol) + quantum energy adjusted -1.030904055 (-.270664E+04 kjoule/mol) + quantum energy internal -85.638090247 (-.224843E+06 kjoule/mol) + Bq-nuclear energy 3.532961045 (0.927579E+04 kjoule/mol) + Bq-electron energy -2.925774852 (-.768162E+04 kjoule/mol) + classical energy 0.057075839 (0.149853E+03 kjoule/mol) + total qmmm energy -0.973828216 (-.255679E+04 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -0.97398546 -3.5D-04 0.00391 0.00251 0.02138 0.04284 26.7 +@ 5 -0.97382822 -2.9D-04 0.00806 0.00379 0.01928 0.04107 13.6 @@ -4510,7 +4512,7 @@ QM/MM of Lys monomer Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -0.97398546 -3.5D-04 0.00391 0.00251 0.02138 0.04284 26.7 +@ 5 -0.97382822 -2.9D-04 0.00806 0.00379 0.01928 0.04107 13.6 @@ -4522,11 +4524,11 @@ QM/MM of Lys monomer No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.26965371 2.33091843 0.73082618 - 2 N 7.0000 -0.11524174 3.13917034 1.69172309 - 3 H 1.0000 -0.09262693 2.64297446 2.62544036 - 4 H 1.0000 0.48446706 3.99420840 1.78891790 - 5 H 1.0000 -1.10276882 3.46901684 1.54543947 + 1 C 6.0000 0.27405564 2.33373425 0.73725184 + 2 N 7.0000 -0.12786036 3.13851223 1.69815942 + 3 H 1.0000 -0.08489606 2.66570852 2.63017331 + 4 H 1.0000 0.43974993 4.00934638 1.77169567 + 5 H 1.0000 -1.12159231 3.43995436 1.54561600 Atomic Mass ----------- @@ -4536,23 +4538,23 @@ QM/MM of Lys monomer H 1.007825 - Effective nuclear repulsion energy (a.u.) 33.2650636149 + Effective nuclear repulsion energy (a.u.) 33.3089495189 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1895421637 87.0519335353 41.9270036935 + -0.0329324970 87.0918022465 42.0617325856 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 N | 1 C | 2.48176 | 1.31329 - 3 H | 2 N | 1.99860 | 1.05762 - 4 H | 2 N | 1.98213 | 1.04890 - 5 H | 2 N | 1.98683 | 1.05138 + 2 N | 1 C | 2.48738 | 1.31626 + 3 H | 2 N | 1.97658 | 1.04596 + 4 H | 2 N | 1.96926 | 1.04208 + 5 H | 2 N | 1.98344 | 1.04959 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== @@ -4564,12 +4566,12 @@ QM/MM of Lys monomer ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 1 C | 2 N | 3 H | 110.55 - 1 C | 2 N | 4 H | 113.70 - 1 C | 2 N | 5 H | 111.50 - 3 H | 2 N | 4 H | 106.76 - 3 H | 2 N | 5 H | 106.86 - 4 H | 2 N | 5 H | 107.11 + 1 C | 2 N | 3 H | 111.20 + 1 C | 2 N | 4 H | 113.34 + 1 C | 2 N | 5 H | 111.01 + 3 H | 2 N | 4 H | 107.01 + 3 H | 2 N | 5 H | 107.35 + 4 H | 2 N | 5 H | 106.62 ------------------------------------------------------------------------------ number of included internuclear angles: 6 ============================================================================== @@ -4586,24 +4588,24 @@ QM/MM of Lys monomer QM/MM of Lys monomer - Nuclear repulsion energy = 36.8932716821064 - Bq nuclear interaction energy = 3.09289011267705 + Nuclear repulsion energy = 36.9321869086828 + Bq nuclear interaction energy = 3.08964719209711 The DFT is already converged - Total DFT energy = -85.031192493657 + Total DFT energy = -85.030904054534 - Bq nuclear interaction energy = 3.53648049192888 + Bq nuclear interaction energy = 3.53296104492306 @------------------------------------------------------------------------ @ QM/MM Energy @------------------------------------------------------------------------ -@ quantum energy -85.031192494 (-.223249E+06 kjoule/mol) -@ quantum energy adjusted -1.031192494 (-.270740E+04 kjoule/mol) -@ quantum energy internal -85.638448659 (-.224844E+06 kjoule/mol) -@ Bq-nuclear energy 3.536480492 (0.928503E+04 kjoule/mol) -@ Bq-electron energy -2.929224327 (-.769068E+04 kjoule/mol) -@ classical energy 0.057207032 (0.150197E+03 kjoule/mol) -@ total qmmm energy -0.973985462 (-.255720E+04 kjoule/mol) +@ quantum energy -85.030904055 (-.223249E+06 kjoule/mol) +@ quantum energy adjusted -1.030904055 (-.270664E+04 kjoule/mol) +@ quantum energy internal -85.638090247 (-.224843E+06 kjoule/mol) +@ Bq-nuclear energy 3.532961045 (0.927579E+04 kjoule/mol) +@ Bq-electron energy -2.925774852 (-.768162E+04 kjoule/mol) +@ classical energy 0.057075839 (0.149853E+03 kjoule/mol) +@ total qmmm energy -0.973828216 (-.255679E+04 kjoule/mol) @------------------------------------------------------------------------ @------------------------------------------------ @@ -4611,7 +4613,7 @@ QM/MM of Lys monomer @ OPTIMIZATION FINISHED @ - Task times cpu: 26.1s wall: 26.7s + Task times cpu: 11.9s wall: 13.6s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -4622,11 +4624,11 @@ QM/MM of Lys monomer ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1225 1225 2.35e+05 3.87e+04 8.46e+04 0 0 6569 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 9.04e+07 1.26e+07 4.45e+07 0.00e+00 0.00e+00 5.26e+04 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 428024 bytes +calls: 1612 1612 7.14e+04 4652 2.54e+04 0 0 2002 +number of processes/call 1.11e+00 1.66e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 4.38e+07 1.13e+07 1.14e+07 0.00e+00 0.00e+00 1.60e+04 +bytes remote: 9.21e+06 1.66e+06 2.77e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 296024 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4637,9 +4639,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 79 132 current total bytes 0 0 - maximum total bytes 270641712 492190008 - maximum total K-bytes 270642 492191 - maximum total M-bytes 271 493 + maximum total bytes 264840560 492189792 + maximum total K-bytes 264841 492190 + maximum total M-bytes 265 493 NWChem Input Module @@ -4678,4 +4680,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 26.1s wall: 26.7s + Total times cpu: 11.9s wall: 13.7s diff --git a/QA/tests/prop_uhf_h2o/prop_uhf_h2o.out b/QA/tests/prop_uhf_h2o/prop_uhf_h2o.out index 7166411679..6be0ecad8e 100644 --- a/QA/tests/prop_uhf_h2o/prop_uhf_h2o.out +++ b/QA/tests/prop_uhf_h2o/prop_uhf_h2o.out @@ -76,15 +76,15 @@ task dft property --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../bin/LINUX64/nwchem - date = Sun May 15 00:29:11 2011 + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:28:31 2010 - compiled = Sun_May_15_00:19:36_2011 - source = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = prop_uhf_h2o.nw prefix = prop_hf_h2o. - data base = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.db status = startup nproc = 4 time left = -1s @@ -105,8 +105,8 @@ task dft property Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -185,7 +185,7 @@ task dft property h 0.97431500 0.00000000 -0.49494670 library name resolved from: .nwchemrc - library file name is: + library file name is: NWChem Property Module ---------------------- @@ -209,7 +209,7 @@ task dft property charge = 0.00 wavefunction = UHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.movecs use symmetry = F symmetry adapt = F @@ -257,9 +257,9 @@ task dft property #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 9664 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 @@ -268,7 +268,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.8588540099 5.14D-01 3.02D-01 0.0 + 1 -74.8588540099 5.14D-01 3.02D-01 0.1 2 -74.9121605601 1.06D-01 5.73D-02 0.1 3 -74.9140697123 1.31D-03 7.30D-04 0.1 4 -74.9140706449 7.03D-06 3.64D-06 0.1 @@ -317,88 +317,88 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 2 Occ=1.000000D+00 E=-1.186011D+00 - MO Center= -5.4D-16, 5.5D-18, -5.7D-02, r^2= 5.6D-01 + MO Center= -1.4D-15, 1.3D-17, -5.7D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.892953 1 O s 1 -0.240442 1 O s Vector 3 Occ=1.000000D+00 E=-5.539740D-01 - MO Center= 5.1D-15, -9.0D-31, -2.1D-01, r^2= 1.0D+00 + MO Center= 8.7D-15, 2.7D-31, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.584127 1 O px 7 0.451450 3 H s 6 -0.451450 2 H s Vector 4 Occ=1.000000D+00 E=-3.948627D-01 - MO Center= -4.9D-15, -8.7D-16, 4.3D-02, r^2= 7.4D-01 + MO Center= -7.4D-15, 3.2D-17, 4.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.791067 1 O pz 2 0.436428 1 O s 6 -0.320234 2 H s 7 -0.320234 3 H s Vector 5 Occ=1.000000D+00 E=-3.725552D-01 - MO Center= 2.2D-30, 8.2D-16, 6.2D-02, r^2= 4.2D-01 + MO Center= 5.4D-32, -5.2D-17, 6.2D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.000000 1 O py Vector 6 Occ=0.000000D+00 E= 4.209272D-01 - MO Center= 2.1D-15, 2.5D-17, -4.0D-01, r^2= 1.3D+00 + MO Center= -6.1D-15, 8.2D-18, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.713198 3 H s 6 0.713198 2 H s + 6 0.713198 2 H s 7 0.713198 3 H s 2 -0.669384 1 O s 5 0.661755 1 O pz Vector 7 Occ=0.000000D+00 E= 6.126008D-01 - MO Center= -2.2D-15, 3.1D-33, -2.4D-01, r^2= 1.2D+00 + MO Center= 6.1D-15, -6.6D-32, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.945893 1 O px 6 0.711468 2 H s - 7 -0.711468 3 H s + 3 0.945893 1 O px 7 -0.711468 3 H s + 6 0.711468 2 H s UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 2 Occ=1.000000D+00 E=-1.186011D+00 - MO Center= -5.4D-16, 5.5D-18, -5.7D-02, r^2= 5.6D-01 + MO Center= -1.4D-15, 1.3D-17, -5.7D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.892953 1 O s 1 -0.240442 1 O s Vector 3 Occ=1.000000D+00 E=-5.539740D-01 - MO Center= 5.1D-15, -9.0D-31, -2.1D-01, r^2= 1.0D+00 + MO Center= 8.7D-15, 2.7D-31, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.584127 1 O px 7 0.451450 3 H s 6 -0.451450 2 H s Vector 4 Occ=1.000000D+00 E=-3.948627D-01 - MO Center= -4.9D-15, -8.7D-16, 4.3D-02, r^2= 7.4D-01 + MO Center= -7.4D-15, 3.2D-17, 4.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.791067 1 O pz 2 0.436428 1 O s 6 -0.320234 2 H s 7 -0.320234 3 H s Vector 5 Occ=1.000000D+00 E=-3.725552D-01 - MO Center= 2.2D-30, 8.2D-16, 6.2D-02, r^2= 4.2D-01 + MO Center= 5.4D-32, -5.2D-17, 6.2D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.000000 1 O py Vector 6 Occ=0.000000D+00 E= 4.209272D-01 - MO Center= 2.1D-15, 2.5D-17, -4.0D-01, r^2= 1.3D+00 + MO Center= -6.1D-15, 8.2D-18, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.713198 3 H s 6 0.713198 2 H s + 6 0.713198 2 H s 7 0.713198 3 H s 2 -0.669384 1 O s 5 0.661755 1 O pz Vector 7 Occ=0.000000D+00 E= 6.126008D-01 - MO Center= -2.2D-15, 1.5D-33, -2.4D-01, r^2= 1.2D+00 + MO Center= 6.1D-15, -6.6D-32, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.945893 1 O px 6 0.711468 2 H s - 7 -0.711468 3 H s + 3 0.945893 1 O px 7 -0.711468 3 H s + 6 0.711468 2 H s center of mass @@ -492,19 +492,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 max iterations = 50 max subspace = 390 + FA-1: Before ev. Fock matrices ... #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 9664 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 -residual= 0.00000703 + FA-3: After ev. Fock matrices ... Iterative solution of linear equations @@ -519,7 +520,7 @@ Iterative solution of linear equations iter nsub residual time ---- ------ -------- --------- 1 39 2.42D+00 0.3 - 2 78 2.57D-12 0.3 + 2 78 3.75D-12 0.3 Parallel integral file used 4 records with 0 large values @@ -542,19 +543,20 @@ Iterative solution of linear equations max iterations = 50 max subspace = 90 + FA-1: Before ev. Fock matrices ... #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 9664 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 -residual= 0.00000703 + FA-3: After ev. Fock matrices ... Iterative solution of linear equations @@ -569,9 +571,9 @@ Iterative solution of linear equations iter nsub residual time ---- ------ -------- --------- 1 9 7.35D+00 0.4 - 2 18 1.82D-01 0.4 - 3 27 2.46D-03 0.4 - 4 36 7.08D-05 0.4 + 2 18 1.82D-01 0.5 + 3 27 2.46D-03 0.5 + 4 36 7.08D-05 0.5 Parallel integral file used 4 records with 0 large values @@ -857,30 +859,7 @@ Iterative solution of linear equations - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = -0.0927695 - - Dipole moment 0.5601936725 A.U. - DMX 0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5601936725 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5601936725 A.U. - - Dipole moment 1.4238810510 Debye(s) - DMX 0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4238810510 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4238810510 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.3s wall: 0.5s NWChem Input Module @@ -985,24 +964,24 @@ Iterative solution of linear equations HOMO = -0.227821 LUMO = 0.298134 - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 9664 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 51544 + Max. records in memory = 12 Max. recs in file = 111204 Memory utilization after 1st SCF pass: @@ -1011,22 +990,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.2240286098 -8.30D+01 9.26D-02 7.99D-02 0.4 + d= 0,ls=0.0,diis 1 -75.2240286175 -8.30D+01 9.26D-02 7.99D-02 0.5 9.26D-02 7.99D-02 - d= 0,ls=0.0,diis 2 -75.2118934149 1.21D-02 4.91D-02 9.87D-02 0.5 + d= 0,ls=0.0,diis 2 -75.2118934017 1.21D-02 4.91D-02 9.87D-02 0.6 4.91D-02 9.87D-02 - d= 0,ls=0.0,diis 3 -75.2870526749 -7.52D-02 1.13D-03 6.68D-05 0.5 + d= 0,ls=0.0,diis 3 -75.2870526749 -7.52D-02 1.13D-03 6.68D-05 0.6 1.13D-03 6.68D-05 - d= 0,ls=0.0,diis 4 -75.2871025251 -4.99D-05 3.98D-05 9.03D-08 0.6 + d= 0,ls=0.0,diis 4 -75.2871025251 -4.99D-05 3.98D-05 9.03D-08 0.7 3.98D-05 9.03D-08 - d= 0,ls=0.0,diis 5 -75.2871025925 -6.74D-08 3.85D-06 7.11D-10 0.7 + d= 0,ls=0.0,diis 5 -75.2871025925 -6.74D-08 3.85D-06 7.11D-10 0.8 3.85D-06 7.11D-10 Total DFT energy = -75.287102592513 - One electron energy = -119.927030565554 - Coulomb energy = 46.169323964559 - Exchange-Corr. energy = -9.344133456089 + One electron energy = -119.927030566094 + Coulomb energy = 46.169323965151 + Exchange-Corr. energy = -9.344133456141 Nuclear repulsion energy = 7.814737464571 Numeric. integr. density = 10.000000133063 @@ -1039,7 +1018,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.883699D+01 - MO Center= -4.6D-16, 1.7D-15, 6.2D-02, r^2= 1.5D-02 + MO Center= -4.2D-16, 1.6D-15, 6.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.993732 1 O s @@ -1066,13 +1045,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.328420 2 H s 7 -0.328420 3 H s Vector 5 Occ=1.000000D+00 E=-1.304627D-01 - MO Center= -6.2D-26, -4.3D-13, 6.2D-02, r^2= 4.2D-01 + MO Center= -6.1D-26, -4.3D-13, 6.2D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.000000 1 O py Vector 6 Occ=0.000000D+00 E= 1.944120D-01 - MO Center= 1.6D-11, 2.9D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= 1.6D-11, 3.0D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.706667 3 H s 6 -0.706667 2 H s @@ -1090,7 +1069,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.883699D+01 - MO Center= -3.8D-16, 1.7D-15, 6.2D-02, r^2= 1.5D-02 + MO Center= -3.8D-16, 1.8D-15, 6.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 -0.993732 1 O s @@ -1206,19 +1185,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 max iterations = 50 max subspace = 390 + FA-1: Before ev. Fock matrices ... #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 9662 + Max. records in memory = 2 Max. records in file = 20850 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 -residual= 0.00000104 + FA-3: After ev. Fock matrices ... Iterative solution of linear equations @@ -1227,13 +1207,13 @@ Iterative solution of linear equations Maximum subspace 390 Iterations 50 Convergence 1.0D-04 - Start time 1.1 + Start time 1.2 iter nsub residual time ---- ------ -------- --------- - 1 39 1.35D+00 2.0 - 2 78 1.81D-09 2.9 + 1 39 1.35D+00 2.4 + 2 78 1.81D-09 3.7 Parallel integral file used 4 records with 0 large values @@ -1256,19 +1236,20 @@ Iterative solution of linear equations max iterations = 50 max subspace = 90 + FA-1: Before ev. Fock matrices ... #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/prop_hf_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 9662 + Max. records in memory = 2 Max. records in file = 20850 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 -residual= 0.00000104 + FA-3: After ev. Fock matrices ... Iterative solution of linear equations @@ -1277,14 +1258,14 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 3.1 + Start time 3.8 iter nsub residual time ---- ------ -------- --------- - 1 9 3.00D+00 3.3 - 2 18 1.69D-02 3.6 - 3 27 5.81D-05 3.8 + 1 9 3.00D+00 4.1 + 2 18 1.69D-02 4.5 + 3 27 5.81D-05 4.8 Parallel integral file used 4 records with 0 large values @@ -1570,30 +1551,7 @@ Iterative solution of linear equations - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = -0.0927695 - - Dipole moment 0.5205893270 A.U. - DMX 0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5205893270 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5205893270 A.U. - - Dipole moment 1.3232160847 Debye(s) - DMX 0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3232160847 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3232160847 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - - Task times cpu: 3.2s wall: 3.4s + Task times cpu: 4.1s wall: 4.3s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1604,10 +1562,10 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 4181 4181 4.75e+04 1.13e+04 3.36e+04 3407 0 278 -number of processes/call 1.35e+00 1.69e+00 1.88e+00 1.53e+00 0.00e+00 -bytes total: 6.15e+06 1.66e+06 3.35e+06 2.47e+05 0.00e+00 2.22e+03 -bytes remote: 2.11e+06 4.45e+05 2.13e+06 -1.46e+05 0.00e+00 0.00e+00 +calls: 4169 4169 5.52e+04 1.11e+04 3.30e+04 3407 0 292 +number of processes/call 1.30e+00 1.70e+00 1.87e+00 1.53e+00 0.00e+00 +bytes total: 6.86e+06 1.58e+06 3.57e+06 2.47e+05 0.00e+00 2.34e+03 +bytes remote: 2.23e+06 4.45e+05 2.23e+06 -1.46e+05 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 155144 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -1660,4 +1618,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 3.5s wall: 3.9s + Total times cpu: 4.4s wall: 4.8s diff --git a/QA/tests/qmmm_opt0/qmmm_opt0.out b/QA/tests/qmmm_opt0/qmmm_opt0.out index 980dda3d94..c7e91e9856 100644 --- a/QA/tests/qmmm_opt0/qmmm_opt0.out +++ b/QA/tests/qmmm_opt0/qmmm_opt0.out @@ -114,15 +114,15 @@ task qmmm dft optimize --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../bin/LINUX64/nwchem - date = Sun May 15 01:42:23 2011 + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Tue Oct 26 19:59:22 2010 - compiled = Sun_May_15_00:19:36_2011 - source = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13 + compiled = Tue_Oct_26_14:47:56_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = qmmm_opt0.nw prefix = asa. - data base = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir/asa.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/asa.db status = startup nproc = 4 time left = -1s @@ -143,8 +143,8 @@ task qmmm dft optimize Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -161,14 +161,14 @@ task qmmm dft optimize Directories used for fragment and segment files - /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/data/amber_s/ - /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/data/amber_x/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/ ./ Parameter files used to resolve force field parameters - /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/data/amber_s/amber.par - /home/d3y133/nwchem-dev/nwchem-development-2011-May-13/QA/../src/data/amber_x/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par ./amber.par Using existing topology asa.top Topology asa.top @@ -189,7 +189,7 @@ task qmmm dft optimize library name resolved from: .nwchemrc - library file name is: + library file name is: @@ -215,9 +215,9 @@ task qmmm dft optimize excluded bq's qmmm:bq_exclude none link atom type qmmm:linkatm hydrogens optimization method qmmm:optimization bfgs - qmmm:region 1 qmlink - qmmm:region 2 mm_solute - qmmm:region 3 solvent + qmmm:region * qmlink + qmmm:region * mm_solute + qmmm:region * solvent ecp on link atoms qmmm:link_ecp auto interface api qmmm:interface qm ------------------------------------------------------ @@ -429,7 +429,7 @@ task qmmm dft optimize Total DFT energy = -114.780688798532 - One electron energy = -236.999320700938 + One electron energy = -236.999320700937 Coulomb energy = 96.341365275701 Exchange-Corr. energy = -14.521553665113 Nuclear repulsion energy = 40.398820291818 @@ -463,29 +463,6 @@ task qmmm dft optimize - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.6066851 Y = 4.1244219 Z = 0.6780359 - - Dipole moment 0.6218248607 A.U. - DMX -0.4969145155 DMXEFC 0.0000000000 - DMY -0.1741359344 DMYEFC 0.0000000000 - DMZ -0.3307851237 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6218248607 A.U. - - Dipole moment 1.5805330898 Debye(s) - DMX -1.2630402613 DMXEFC 0.0000000000 - DMY -0.4426127416 DMYEFC 0.0000000000 - DMZ -0.8407782748 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5805330898 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -510,8 +487,8 @@ task qmmm dft optimize @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -114.03122439 0.0D+00 0.01932 0.00917 0.00000 0.00000 2.2 - +@ 0 -114.03122439 0.0D+00 0.01932 0.00917 0.00000 0.00000 2.1 + ok ok Total number of active Bq charges 41 frozen_density,esp T T @@ -521,62 +498,60 @@ task qmmm dft optimize ----------------- - Nuclear repulsion energy = 39.7261885843135 - Bq nuclear interaction energy = 0.176955703328179 + Nuclear repulsion energy = 40.2670997392354 + Bq nuclear interaction energy = 0.167487297464404 Caching 1-el integrals - Nuclear repulsion energy = 39.7261885843135 - Bq nuclear interaction energy = 0.176955703328179 - Nuclear repulsion energy = 39.7261885843135 - Bq nuclear interaction energy = 0.176955703328179 + Nuclear repulsion energy = 40.2670997392354 + Bq nuclear interaction energy = 0.167487297464404 + Nuclear repulsion energy = 40.2670997392354 + Bq nuclear interaction energy = 0.167487297464404 Time after variat. SCF: 1.9 Time prior to 1st pass: 1.9 - Nuclear repulsion energy = 39.7261885843135 - Bq nuclear interaction energy = 0.176955703328179 - Nuclear repulsion energy = 39.7261885843135 - Bq nuclear interaction energy = 0.176955703328179 - Nuclear repulsion energy = 39.7261885843135 - Bq nuclear interaction energy = 0.176955703328179 - Nuclear repulsion energy = 39.7261885843135 - Bq nuclear interaction energy = 0.176955703328179 - Nuclear repulsion energy = 39.7261885843135 - Bq nuclear interaction energy = 0.176955703328179 - Nuclear repulsion energy = 39.7261885843135 - Bq nuclear interaction energy = 0.176955703328179 - Nuclear repulsion energy = 39.7261885843135 - Bq nuclear interaction energy = 0.176955703328179 - Nuclear repulsion energy = 39.7261885843135 - Bq nuclear interaction energy = 0.176955703328179 + Nuclear repulsion energy = 40.2670997392354 + Bq nuclear interaction energy = 0.167487297464404 + Nuclear repulsion energy = 40.2670997392354 + Bq nuclear interaction energy = 0.167487297464404 + Nuclear repulsion energy = 40.2670997392354 + Bq nuclear interaction energy = 0.167487297464404 + Nuclear repulsion energy = 40.2670997392354 + Bq nuclear interaction energy = 0.167487297464404 + Nuclear repulsion energy = 40.2670997392354 + Bq nuclear interaction energy = 0.167487297464404 + Nuclear repulsion energy = 40.2670997392354 + Bq nuclear interaction energy = 0.167487297464404 + Nuclear repulsion energy = 40.2670997392354 + Bq nuclear interaction energy = 0.167487297464404 - Total DFT energy = -114.783031068610 - One electron energy = -236.034823633010 - Coulomb energy = 95.832741173016 - Exchange-Corr. energy = -14.484092896257 - Nuclear repulsion energy = 39.903144287642 + Total DFT energy = -114.781742089936 + One electron energy = -237.090622153812 + Coulomb energy = 96.382030919997 + Exchange-Corr. energy = -14.507737892821 + Nuclear repulsion energy = 40.434587036700 - Numeric. integr. density = 17.999999431441 + Numeric. integr. density = 18.000002483677 - Total iterative time = 1.1s + Total iterative time = 1.0s - Nuclear repulsion energy = 39.7261885843135 - Bq nuclear interaction energy = 0.176955703328179 - Bq nuclear interaction energy = 0.176955703328179 + Nuclear repulsion energy = 40.2670997392354 + Bq nuclear interaction energy = 0.167487297464404 + Bq nuclear interaction energy = 0.167487297464404 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.783031069 (-.301363E+06 kjoule/mol) - quantum energy adjusted -114.783031069 (-.301363E+06 kjoule/mol) - quantum energy internal -114.771292412 (-.301332E+06 kjoule/mol) - Bq-nuclear energy 0.176955703 (0.464597E+03 kjoule/mol) - Bq-electron energy -0.188694360 (-.495417E+03 kjoule/mol) - classical energy 0.751682418 (0.197354E+04 kjoule/mol) - total qmmm energy -114.031348651 (-.299389E+06 kjoule/mol) + quantum energy -114.781742090 (-.301359E+06 kjoule/mol) + quantum energy adjusted -114.781742090 (-.301359E+06 kjoule/mol) + quantum energy internal -114.771046890 (-.301331E+06 kjoule/mol) + Bq-nuclear energy 0.167487297 (0.439738E+03 kjoule/mol) + Bq-electron energy -0.178182498 (-.467818E+03 kjoule/mol) + classical energy 0.749763846 (0.196850E+04 kjoule/mol) + total qmmm energy -114.031978244 (-.299391E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-7.2D-03 hess= 7.1D-03 energy= -114.031349 mode=downhill - new step= 0.51 predicted energy= -114.033064 + step= 1.00 grad=-3.0D-03 hess= 2.3D-03 energy= -114.031978 mode=downhill + new step= 0.67 predicted energy= -114.032232 -------- Step 1 @@ -590,12 +565,12 @@ task qmmm dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.88223406 1.68990606 -0.08426669 - 2 H 1.0000 1.89500303 1.24078090 -0.10128476 - 3 H 1.0000 0.72666184 2.13802060 -1.08034656 - 4 O 8.0000 0.92259677 2.70614606 0.91385117 - 5 H 1.0000 -0.00377026 2.99556725 1.04520559 - 6 C -0.0249 -0.16286839 0.54883177 0.13279928 + 1 C 6.0000 0.88517274 1.69077802 -0.08335323 + 2 H 1.0000 1.89590394 1.24116226 -0.09938066 + 3 H 1.0000 0.70590096 2.17597765 -1.05540637 + 4 O 8.0000 0.91855188 2.72263945 0.87540074 + 5 H 1.0000 -0.01222997 2.99707937 1.04824512 + 6 C -0.0249 -0.16118014 0.55347625 0.13164953 Atomic Mass ----------- @@ -605,13 +580,13 @@ task qmmm dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.2416135250 + Effective nuclear repulsion energy (a.u.) 34.4918938400 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 28.9054916681 72.0917381537 12.5959247198 + 28.8240656594 72.4260567831 12.0815218578 Total number of active Bq charges 41 frozen_density,esp T T @@ -621,58 +596,56 @@ task qmmm dft optimize ----------------- - Nuclear repulsion energy = 39.9938576650962 - Bq nuclear interaction energy = 0.172084778914139 + Nuclear repulsion energy = 40.2536588797352 + Bq nuclear interaction energy = 0.167375565046557 Caching 1-el integrals - Nuclear repulsion energy = 39.9938576650962 - Bq nuclear interaction energy = 0.172084778914139 - Nuclear repulsion energy = 39.9938576650962 - Bq nuclear interaction energy = 0.172084778914139 - Time after variat. SCF: 3.1 - Time prior to 1st pass: 3.1 - Nuclear repulsion energy = 39.9938576650962 - Bq nuclear interaction energy = 0.172084778914139 - Nuclear repulsion energy = 39.9938576650962 - Bq nuclear interaction energy = 0.172084778914139 - Nuclear repulsion energy = 39.9938576650962 - Bq nuclear interaction energy = 0.172084778914139 - Nuclear repulsion energy = 39.9938576650962 - Bq nuclear interaction energy = 0.172084778914139 - Nuclear repulsion energy = 39.9938576650962 - Bq nuclear interaction energy = 0.172084778914139 - Nuclear repulsion energy = 39.9938576650962 - Bq nuclear interaction energy = 0.172084778914139 - Nuclear repulsion energy = 39.9938576650962 - Bq nuclear interaction energy = 0.172084778914139 + Nuclear repulsion energy = 40.2536588797352 + Bq nuclear interaction energy = 0.167375565046557 + Nuclear repulsion energy = 40.2536588797352 + Bq nuclear interaction energy = 0.167375565046557 + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 + Nuclear repulsion energy = 40.2536588797352 + Bq nuclear interaction energy = 0.167375565046557 + Nuclear repulsion energy = 40.2536588797352 + Bq nuclear interaction energy = 0.167375565046557 + Nuclear repulsion energy = 40.2536588797352 + Bq nuclear interaction energy = 0.167375565046557 + Nuclear repulsion energy = 40.2536588797352 + Bq nuclear interaction energy = 0.167375565046557 + Nuclear repulsion energy = 40.2536588797352 + Bq nuclear interaction energy = 0.167375565046557 + Nuclear repulsion energy = 40.2536588797352 + Bq nuclear interaction energy = 0.167375565046557 - Total DFT energy = -114.783503092519 - One electron energy = -236.547954273217 - Coulomb energy = 96.102302574983 - Exchange-Corr. energy = -14.503793838295 - Nuclear repulsion energy = 40.165942444010 + Total DFT energy = -114.781839554865 + One electron energy = -237.059189250423 + Coulomb energy = 96.368570600611 + Exchange-Corr. energy = -14.512255349835 + Nuclear repulsion energy = 40.421034444782 - Numeric. integr. density = 18.000001172261 + Numeric. integr. density = 17.999999675502 Total iterative time = 0.9s - Nuclear repulsion energy = 39.9938576650962 - Bq nuclear interaction energy = 0.172084778914139 + Nuclear repulsion energy = 40.2536588797352 + Bq nuclear interaction energy = 0.167375565046557 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.667181 3.193459 -0.159241 -0.013180 -0.017579 -0.000652 - 2 H 3.581036 2.344736 -0.191400 0.004500 0.002086 0.002128 - 3 H 1.373192 4.040273 -2.041559 -0.001226 0.000401 0.006046 - 4 O 1.743455 5.113875 1.726928 0.008019 0.015495 0.000342 - 5 H -0.007125 5.660801 1.975152 -0.004196 -0.001668 -0.003164 - 6 H_L 0.266936 1.664630 0.131587 0.016929 0.019962 -0.013777 + 1 C 1.672734 3.195107 -0.157515 -0.008285 -0.019400 0.006753 + 2 H 3.582739 2.345457 -0.187802 0.003431 0.001538 0.003609 + 3 H 1.333959 4.112002 -1.994429 -0.003131 0.007008 0.011694 + 4 O 1.735811 5.145043 1.654268 0.010862 0.007588 -0.016178 + 5 H -0.023111 5.663659 1.980896 -0.009594 0.001053 -0.000825 + 6 H_L 0.270814 1.671332 0.130549 0.017913 0.020951 -0.014184 - Bq nuclear interaction energy = 0.172084778914139 + Bq nuclear interaction energy = 0.167375565046557 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -681,29 +654,6 @@ task qmmm dft optimize - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.6202647 Y = 4.0990107 Z = 0.7074312 - - Dipole moment 0.6385836817 A.U. - DMX -0.4999709599 DMXEFC 0.0000000000 - DMY -0.1437720603 DMYEFC 0.0000000000 - DMZ -0.3703346493 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6385836817 A.U. - - Dipole moment 1.6231300858 Debye(s) - DMX -1.2708090268 DMXEFC 0.0000000000 - DMY -0.3654348886 DMYEFC 0.0000000000 - DMZ -0.9413039017 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6231300858 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -716,19 +666,19 @@ task qmmm dft optimize ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.783503093 (-.301364E+06 kjoule/mol) - quantum energy adjusted -114.783503093 (-.301364E+06 kjoule/mol) - quantum energy internal -114.772323543 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.172084779 (0.451809E+03 kjoule/mol) - Bq-electron energy -0.183264328 (-.481160E+03 kjoule/mol) - classical energy 0.750406728 (0.197019E+04 kjoule/mol) - total qmmm energy -114.033096364 (-.299394E+06 kjoule/mol) + quantum energy -114.781839555 (-.301360E+06 kjoule/mol) + quantum energy adjusted -114.781839555 (-.301360E+06 kjoule/mol) + quantum energy internal -114.771181586 (-.301332E+06 kjoule/mol) + Bq-nuclear energy 0.167375565 (0.439445E+03 kjoule/mol) + Bq-electron energy -0.178033534 (-.467427E+03 kjoule/mol) + classical energy 0.749634230 (0.196816E+04 kjoule/mol) + total qmmm energy -114.032205325 (-.299392E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -114.03309636 -1.9D-03 0.01017 0.00460 0.03557 0.07963 5.3 +@ 1 -114.03220532 -9.8D-04 0.01107 0.00537 0.01221 0.02574 4.8 Total number of active Bq charges 41 @@ -739,60 +689,58 @@ task qmmm dft optimize ----------------- - Nuclear repulsion energy = 40.1239561631345 - Bq nuclear interaction energy = 0.167227282820158 + Nuclear repulsion energy = 40.2477212894750 + Bq nuclear interaction energy = 0.167600485200436 Caching 1-el integrals - Nuclear repulsion energy = 40.1239561631345 - Bq nuclear interaction energy = 0.167227282820158 - Nuclear repulsion energy = 40.1239561631345 - Bq nuclear interaction energy = 0.167227282820158 - Time after variat. SCF: 4.6 - Time prior to 1st pass: 4.6 - Nuclear repulsion energy = 40.1239561631345 - Bq nuclear interaction energy = 0.167227282820158 - Nuclear repulsion energy = 40.1239561631345 - Bq nuclear interaction energy = 0.167227282820158 - Nuclear repulsion energy = 40.1239561631345 - Bq nuclear interaction energy = 0.167227282820158 - Nuclear repulsion energy = 40.1239561631345 - Bq nuclear interaction energy = 0.167227282820158 - Nuclear repulsion energy = 40.1239561631345 - Bq nuclear interaction energy = 0.167227282820158 - Nuclear repulsion energy = 40.1239561631345 - Bq nuclear interaction energy = 0.167227282820158 - Nuclear repulsion energy = 40.1239561631345 - Bq nuclear interaction energy = 0.167227282820158 + Nuclear repulsion energy = 40.2477212894750 + Bq nuclear interaction energy = 0.167600485200436 + Nuclear repulsion energy = 40.2477212894750 + Bq nuclear interaction energy = 0.167600485200436 + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 + Nuclear repulsion energy = 40.2477212894750 + Bq nuclear interaction energy = 0.167600485200436 + Nuclear repulsion energy = 40.2477212894750 + Bq nuclear interaction energy = 0.167600485200436 + Nuclear repulsion energy = 40.2477212894750 + Bq nuclear interaction energy = 0.167600485200436 + Nuclear repulsion energy = 40.2477212894750 + Bq nuclear interaction energy = 0.167600485200436 + Nuclear repulsion energy = 40.2477212894750 + Bq nuclear interaction energy = 0.167600485200436 + Nuclear repulsion energy = 40.2477212894750 + Bq nuclear interaction energy = 0.167600485200436 - Total DFT energy = -114.783591167499 - One electron energy = -236.793748745548 - Coulomb energy = 96.226195318834 - Exchange-Corr. energy = -14.507221186740 - Nuclear repulsion energy = 40.291183445955 + Total DFT energy = -114.783082807907 + One electron energy = -237.044365869204 + Coulomb energy = 96.358335616496 + Exchange-Corr. energy = -14.512374329875 + Nuclear repulsion energy = 40.415321774675 - Numeric. integr. density = 17.999999142816 + Numeric. integr. density = 18.000000467864 - Total iterative time = 1.0s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.1239561631345 - Bq nuclear interaction energy = 0.167227282820158 - Bq nuclear interaction energy = 0.167227282820158 + Nuclear repulsion energy = 40.2477212894750 + Bq nuclear interaction energy = 0.167600485200436 + Bq nuclear interaction energy = 0.167600485200436 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.783591167 (-.301364E+06 kjoule/mol) - quantum energy adjusted -114.783591167 (-.301364E+06 kjoule/mol) - quantum energy internal -114.772423168 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.167227283 (0.439055E+03 kjoule/mol) - Bq-electron energy -0.178395282 (-.468377E+03 kjoule/mol) - classical energy 0.750085908 (0.196935E+04 kjoule/mol) - total qmmm energy -114.033505260 (-.299395E+06 kjoule/mol) + quantum energy -114.783082808 (-.301363E+06 kjoule/mol) + quantum energy adjusted -114.783082808 (-.301363E+06 kjoule/mol) + quantum energy internal -114.772138162 (-.301334E+06 kjoule/mol) + Bq-nuclear energy 0.167600485 (0.440035E+03 kjoule/mol) + Bq-electron energy -0.178545131 (-.468770E+03 kjoule/mol) + classical energy 0.750097871 (0.196938E+04 kjoule/mol) + total qmmm energy -114.032984937 (-.299394E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-9.5D-04 hess= 5.5D-04 energy= -114.033505 mode=downhill - new step= 0.87 predicted energy= -114.033514 + step= 1.00 grad=-1.0D-03 hess= 2.6D-04 energy= -114.032985 mode=downhill + new step= 2.00 predicted energy= -114.033244 -------- Step 2 @@ -806,12 +754,12 @@ task qmmm dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.88574865 1.68677396 -0.08597267 - 2 H 1.0000 1.89244409 1.23445095 -0.10741792 - 3 H 1.0000 0.74582352 2.11224541 -1.10538668 - 4 O 8.0000 0.92385518 2.71036535 0.88986801 - 5 H 1.0000 0.00461721 2.99981590 1.05276917 - 6 C -0.0249 -0.17029407 0.55580874 0.13082479 + 1 C 6.0000 0.88743249 1.69969219 -0.09318419 + 2 H 1.0000 1.88993248 1.24095378 -0.10906123 + 3 H 1.0000 0.71691421 2.15993493 -1.08897669 + 4 O 8.0000 0.91380043 2.70108676 0.89782972 + 5 H 1.0000 -0.00453781 2.99982552 1.05286881 + 6 C -0.0249 -0.16106638 0.56639644 0.13939981 Atomic Mass ----------- @@ -821,13 +769,13 @@ task qmmm dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3508607426 + Effective nuclear repulsion energy (a.u.) 34.4534472915 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 29.0119397546 72.0670422597 12.1694859078 + 28.8019143045 72.1751704990 12.2357725501 Total number of active Bq charges 41 frozen_density,esp T T @@ -837,54 +785,56 @@ task qmmm dft optimize ----------------- - Nuclear repulsion energy = 40.1083888005065 - Bq nuclear interaction energy = 0.167839272383837 + Nuclear repulsion energy = 40.2357519018251 + Bq nuclear interaction energy = 0.167792150154514 Caching 1-el integrals - Nuclear repulsion energy = 40.1083888005065 - Bq nuclear interaction energy = 0.167839272383837 - Nuclear repulsion energy = 40.1083888005065 - Bq nuclear interaction energy = 0.167839272383837 - Time after variat. SCF: 5.6 - Time prior to 1st pass: 5.6 - Nuclear repulsion energy = 40.1083888005065 - Bq nuclear interaction energy = 0.167839272383837 - Nuclear repulsion energy = 40.1083888005065 - Bq nuclear interaction energy = 0.167839272383837 - Nuclear repulsion energy = 40.1083888005065 - Bq nuclear interaction energy = 0.167839272383837 - Nuclear repulsion energy = 40.1083888005065 - Bq nuclear interaction energy = 0.167839272383837 - Nuclear repulsion energy = 40.1083888005065 - Bq nuclear interaction energy = 0.167839272383837 + Nuclear repulsion energy = 40.2357519018251 + Bq nuclear interaction energy = 0.167792150154514 + Nuclear repulsion energy = 40.2357519018251 + Bq nuclear interaction energy = 0.167792150154514 + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 + Nuclear repulsion energy = 40.2357519018251 + Bq nuclear interaction energy = 0.167792150154514 + Nuclear repulsion energy = 40.2357519018251 + Bq nuclear interaction energy = 0.167792150154514 + Nuclear repulsion energy = 40.2357519018251 + Bq nuclear interaction energy = 0.167792150154514 + Nuclear repulsion energy = 40.2357519018251 + Bq nuclear interaction energy = 0.167792150154514 + Nuclear repulsion energy = 40.2357519018251 + Bq nuclear interaction energy = 0.167792150154514 + Nuclear repulsion energy = 40.2357519018251 + Bq nuclear interaction energy = 0.167792150154514 - Total DFT energy = -114.783614723070 - One electron energy = -236.763568698126 - Coulomb energy = 96.210489451597 - Exchange-Corr. energy = -14.506763549432 - Nuclear repulsion energy = 40.276228072890 + Total DFT energy = -114.784006432614 + One electron energy = -237.018842840105 + Coulomb energy = 96.343554016029 + Exchange-Corr. energy = -14.512261660518 + Nuclear repulsion energy = 40.403544051980 - Numeric. integr. density = 17.999999598901 + Numeric. integr. density = 18.000001012229 - Total iterative time = 0.6s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.1083888005065 - Bq nuclear interaction energy = 0.167839272383837 + Nuclear repulsion energy = 40.2357519018251 + Bq nuclear interaction energy = 0.167792150154514 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.673822 3.187541 -0.162465 -0.008980 -0.017495 0.009828 - 2 H 3.576201 2.332774 -0.202990 0.001906 0.003565 0.000057 - 3 H 1.409402 3.991565 -2.088878 -0.000547 0.001168 0.000446 - 4 O 1.745833 5.121848 1.681607 0.004438 0.011923 -0.003805 - 5 H 0.008725 5.668830 1.989445 -0.002333 -0.000714 -0.001618 - 6 H_L 0.258920 1.672256 0.128004 0.016780 0.020086 -0.013988 + 1 C 1.677004 3.211953 -0.176093 -0.003787 -0.016382 0.005687 + 2 H 3.571455 2.345063 -0.206096 0.000870 0.001969 0.002776 + 3 H 1.354771 4.081685 -2.057868 -0.002942 0.004028 0.003669 + 4 O 1.726832 5.104314 1.696652 0.002494 0.007535 -0.008310 + 5 H -0.008575 5.668848 1.989634 -0.003121 0.000084 -0.001288 + 6 H_L 0.272209 1.693545 0.135527 0.017560 0.021532 -0.011617 - Bq nuclear interaction energy = 0.167839272383837 + Bq nuclear interaction energy = 0.167792150154514 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -893,29 +843,6 @@ task qmmm dft optimize - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.6257137 Y = 4.0980806 Z = 0.6835359 - - Dipole moment 0.6185279372 A.U. - DMX -0.4977117548 DMXEFC 0.0000000000 - DMY -0.1424135912 DMYEFC 0.0000000000 - DMZ -0.3384939988 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6185279372 A.U. - - Dipole moment 1.5721530828 Debye(s) - DMX -1.2650666570 DMXEFC 0.0000000000 - DMY -0.3619819785 DMYEFC 0.0000000000 - DMZ -0.8603724290 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5721530828 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -928,19 +855,19 @@ task qmmm dft optimize ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.783614723 (-.301364E+06 kjoule/mol) - quantum energy adjusted -114.783614723 (-.301364E+06 kjoule/mol) - quantum energy internal -114.772444185 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.167839272 (0.440662E+03 kjoule/mol) - Bq-electron energy -0.179009810 (-.469990E+03 kjoule/mol) - classical energy 0.750100976 (0.196939E+04 kjoule/mol) - total qmmm energy -114.033513747 (-.299395E+06 kjoule/mol) + quantum energy -114.784006433 (-.301365E+06 kjoule/mol) + quantum energy adjusted -114.784006433 (-.301365E+06 kjoule/mol) + quantum energy internal -114.772776558 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.167792150 (0.440538E+03 kjoule/mol) + Bq-electron energy -0.179022024 (-.470022E+03 kjoule/mol) + classical energy 0.750762068 (0.197113E+04 kjoule/mol) + total qmmm energy -114.033244365 (-.299394E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -114.03351375 -4.2D-04 0.01037 0.00395 0.02278 0.04871 8.1 +@ 2 -114.03324437 -1.0D-03 0.01195 0.00419 0.02489 0.06344 7.5 Total number of active Bq charges 41 @@ -951,58 +878,58 @@ task qmmm dft optimize ----------------- - Nuclear repulsion energy = 40.1819258946468 - Bq nuclear interaction energy = 0.163657776879663 + Nuclear repulsion energy = 40.2054508240598 + Bq nuclear interaction energy = 0.168868528041191 Caching 1-el integrals - Nuclear repulsion energy = 40.1819258946468 - Bq nuclear interaction energy = 0.163657776879663 - Nuclear repulsion energy = 40.1819258946468 - Bq nuclear interaction energy = 0.163657776879663 - Time after variat. SCF: 7.1 - Time prior to 1st pass: 7.1 - Nuclear repulsion energy = 40.1819258946468 - Bq nuclear interaction energy = 0.163657776879663 - Nuclear repulsion energy = 40.1819258946468 - Bq nuclear interaction energy = 0.163657776879663 - Nuclear repulsion energy = 40.1819258946468 - Bq nuclear interaction energy = 0.163657776879663 - Nuclear repulsion energy = 40.1819258946468 - Bq nuclear interaction energy = 0.163657776879663 - Nuclear repulsion energy = 40.1819258946468 - Bq nuclear interaction energy = 0.163657776879663 - Nuclear repulsion energy = 40.1819258946468 - Bq nuclear interaction energy = 0.163657776879663 + Nuclear repulsion energy = 40.2054508240598 + Bq nuclear interaction energy = 0.168868528041191 + Nuclear repulsion energy = 40.2054508240598 + Bq nuclear interaction energy = 0.168868528041191 + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 + Nuclear repulsion energy = 40.2054508240598 + Bq nuclear interaction energy = 0.168868528041191 + Nuclear repulsion energy = 40.2054508240598 + Bq nuclear interaction energy = 0.168868528041191 + Nuclear repulsion energy = 40.2054508240598 + Bq nuclear interaction energy = 0.168868528041191 + Nuclear repulsion energy = 40.2054508240598 + Bq nuclear interaction energy = 0.168868528041191 + Nuclear repulsion energy = 40.2054508240598 + Bq nuclear interaction energy = 0.168868528041191 + Nuclear repulsion energy = 40.2054508240598 + Bq nuclear interaction energy = 0.168868528041191 - Total DFT energy = -114.783852121721 - One electron energy = -236.908059376852 - Coulomb energy = 96.289117891164 - Exchange-Corr. energy = -14.510494307560 - Nuclear repulsion energy = 40.345583671526 + Total DFT energy = -114.784311344005 + One electron energy = -236.957506180238 + Coulomb energy = 96.308623223545 + Exchange-Corr. energy = -14.509747739412 + Nuclear repulsion energy = 40.374319352101 - Numeric. integr. density = 17.999999027714 + Numeric. integr. density = 18.000001624616 - Total iterative time = 0.8s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.1819258946468 - Bq nuclear interaction energy = 0.163657776879663 - Bq nuclear interaction energy = 0.163657776879663 + Nuclear repulsion energy = 40.2054508240598 + Bq nuclear interaction energy = 0.168868528041191 + Bq nuclear interaction energy = 0.168868528041191 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.783852122 (-.301365E+06 kjoule/mol) - quantum energy adjusted -114.783852122 (-.301365E+06 kjoule/mol) - quantum energy internal -114.772418161 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.163657777 (0.429683E+03 kjoule/mol) - Bq-electron energy -0.175091738 (-.459703E+03 kjoule/mol) - classical energy 0.749998383 (0.196912E+04 kjoule/mol) - total qmmm energy -114.033853739 (-.299396E+06 kjoule/mol) + quantum energy -114.784311344 (-.301366E+06 kjoule/mol) + quantum energy adjusted -114.784311344 (-.301366E+06 kjoule/mol) + quantum energy internal -114.772895558 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.168868528 (0.443364E+03 kjoule/mol) + Bq-electron energy -0.180284314 (-.473336E+03 kjoule/mol) + classical energy 0.750673258 (0.197089E+04 kjoule/mol) + total qmmm energy -114.033638086 (-.299395E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-6.9D-04 hess= 3.5D-04 energy= -114.033854 mode=accept - new step= 1.00 predicted energy= -114.033854 + step= 1.00 grad=-6.3D-04 hess= 2.4D-04 energy= -114.033638 mode=downhill + new step= 1.33 predicted energy= -114.033664 -------- Step 3 @@ -1016,12 +943,12 @@ task qmmm dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.88955860 1.68186016 -0.09810433 - 2 H 1.0000 1.89350207 1.22598803 -0.11344785 - 3 H 1.0000 0.76152509 2.09254796 -1.12396591 - 4 O 8.0000 0.92816883 2.70495271 0.87103175 - 5 H 1.0000 0.01841086 3.00086868 1.06357202 - 6 C -0.0249 -0.16180408 0.55056830 0.13798126 + 1 C 6.0000 0.88072969 1.69973800 -0.09693668 + 2 H 1.0000 1.88816804 1.24104863 -0.11683636 + 3 H 1.0000 0.72660070 2.15057432 -1.10632306 + 4 O 8.0000 0.91623115 2.68949826 0.90534849 + 5 H 1.0000 0.00217597 3.00128675 1.05619509 + 6 C -0.0249 -0.15748191 0.55938317 0.12572010 Atomic Mass ----------- @@ -1031,13 +958,13 @@ task qmmm dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.4167314076 + Effective nuclear repulsion energy (a.u.) 34.4100747308 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 29.1776889621 71.8785214040 11.7207429509 + 28.7901518289 71.9860787078 12.2663495071 Total number of active Bq charges 41 frozen_density,esp T T @@ -1047,27 +974,54 @@ task qmmm dft optimize ----------------- - Nuclear repulsion energy = 40.1819258946468 - Bq nuclear interaction energy = 0.163657776879663 + Nuclear repulsion energy = 40.1947020072389 + Bq nuclear interaction energy = 0.169229443207189 + Caching 1-el integrals + Nuclear repulsion energy = 40.1947020072389 + Bq nuclear interaction energy = 0.169229443207189 + Nuclear repulsion energy = 40.1947020072389 + Bq nuclear interaction energy = 0.169229443207189 + Time after variat. SCF: 7.8 + Time prior to 1st pass: 7.8 + Nuclear repulsion energy = 40.1947020072389 + Bq nuclear interaction energy = 0.169229443207189 + Nuclear repulsion energy = 40.1947020072389 + Bq nuclear interaction energy = 0.169229443207189 + Nuclear repulsion energy = 40.1947020072389 + Bq nuclear interaction energy = 0.169229443207189 + Nuclear repulsion energy = 40.1947020072389 + Bq nuclear interaction energy = 0.169229443207189 + Nuclear repulsion energy = 40.1947020072389 + Bq nuclear interaction energy = 0.169229443207189 - The DFT is already converged - Total DFT energy = -114.783852121721 + Total DFT energy = -114.784375269383 + One electron energy = -236.938074319522 + Coulomb energy = 96.298884455934 + Exchange-Corr. energy = -14.509116856241 + Nuclear repulsion energy = 40.363931450446 + Numeric. integr. density = 18.000001723962 + + Total iterative time = 0.7s + + + Nuclear repulsion energy = 40.1947020072389 + Bq nuclear interaction energy = 0.169229443207189 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.681022 3.178255 -0.185390 -0.007883 -0.014881 0.009249 - 2 H 3.578200 2.316781 -0.214385 0.000817 0.003859 -0.000308 - 3 H 1.439074 3.954342 -2.123988 0.000804 0.000312 0.000622 - 4 O 1.753985 5.111619 1.646011 0.001063 0.008825 -0.005904 - 5 H 0.034791 5.670820 2.009860 -0.000524 0.000520 -0.000064 - 6 H_L 0.272390 1.662532 0.130921 0.017177 0.020033 -0.013045 + 1 C 1.664338 3.212039 -0.183184 -0.010280 -0.015136 0.008678 + 2 H 3.568120 2.345242 -0.220789 0.003282 0.001531 0.002193 + 3 H 1.373076 4.063996 -2.090647 -0.001788 0.002928 -0.000811 + 4 O 1.731426 5.082415 1.710861 0.003317 0.007821 -0.005598 + 5 H 0.004112 5.671610 1.995919 -0.002413 -0.000259 -0.001501 + 6 H_L 0.273326 1.684174 0.115135 0.018922 0.022018 -0.011897 - Bq nuclear interaction energy = 0.163657776879663 + Bq nuclear interaction energy = 0.169229443207189 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -1076,29 +1030,6 @@ task qmmm dft optimize - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.6356925 Y = 4.0870533 Z = 0.6587865 - - Dipole moment 0.6038902515 A.U. - DMX -0.4949639510 DMXEFC 0.0000000000 - DMY -0.1395039437 DMYEFC 0.0000000000 - DMZ -0.3165955981 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6038902515 A.U. - - Dipole moment 1.5349475156 Debye(s) - DMX -1.2580823834 DMXEFC 0.0000000000 - DMY -0.3545863364 DMYEFC 0.0000000000 - DMZ -0.8047118257 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5349475156 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -1111,19 +1042,19 @@ task qmmm dft optimize ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.783852122 (-.301365E+06 kjoule/mol) - quantum energy adjusted -114.783852122 (-.301365E+06 kjoule/mol) - quantum energy internal -114.772418161 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.163657777 (0.429683E+03 kjoule/mol) - Bq-electron energy -0.175091738 (-.459703E+03 kjoule/mol) - classical energy 0.749998383 (0.196912E+04 kjoule/mol) - total qmmm energy -114.033853739 (-.299396E+06 kjoule/mol) + quantum energy -114.784375269 (-.301366E+06 kjoule/mol) + quantum energy adjusted -114.784375269 (-.301366E+06 kjoule/mol) + quantum energy internal -114.772896822 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.169229443 (0.444312E+03 kjoule/mol) + Bq-electron energy -0.180707890 (-.474449E+03 kjoule/mol) + classical energy 0.750711218 (0.197099E+04 kjoule/mol) + total qmmm energy -114.033664051 (-.299395E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -114.03385374 -3.4D-04 0.00910 0.00323 0.02059 0.03722 10.2 +@ 3 -114.03366405 -4.2D-04 0.00460 0.00268 0.01483 0.03278 10.0 Total number of active Bq charges 41 @@ -1134,60 +1065,58 @@ task qmmm dft optimize ----------------- - Nuclear repulsion energy = 40.1888970597653 - Bq nuclear interaction energy = 0.162588158084519 + Nuclear repulsion energy = 40.1779262862672 + Bq nuclear interaction energy = 0.169122200786248 Caching 1-el integrals - Nuclear repulsion energy = 40.1888970597653 - Bq nuclear interaction energy = 0.162588158084519 - Nuclear repulsion energy = 40.1888970597653 - Bq nuclear interaction energy = 0.162588158084519 - Time after variat. SCF: 8.7 - Time prior to 1st pass: 8.7 - Nuclear repulsion energy = 40.1888970597653 - Bq nuclear interaction energy = 0.162588158084519 - Nuclear repulsion energy = 40.1888970597653 - Bq nuclear interaction energy = 0.162588158084519 - Nuclear repulsion energy = 40.1888970597653 - Bq nuclear interaction energy = 0.162588158084519 - Nuclear repulsion energy = 40.1888970597653 - Bq nuclear interaction energy = 0.162588158084519 - Nuclear repulsion energy = 40.1888970597653 - Bq nuclear interaction energy = 0.162588158084519 - Nuclear repulsion energy = 40.1888970597653 - Bq nuclear interaction energy = 0.162588158084519 - Nuclear repulsion energy = 40.1888970597653 - Bq nuclear interaction energy = 0.162588158084519 + Nuclear repulsion energy = 40.1779262862672 + Bq nuclear interaction energy = 0.169122200786248 + Nuclear repulsion energy = 40.1779262862672 + Bq nuclear interaction energy = 0.169122200786248 + Time after variat. SCF: 9.2 + Time prior to 1st pass: 9.2 + Nuclear repulsion energy = 40.1779262862672 + Bq nuclear interaction energy = 0.169122200786248 + Nuclear repulsion energy = 40.1779262862672 + Bq nuclear interaction energy = 0.169122200786248 + Nuclear repulsion energy = 40.1779262862672 + Bq nuclear interaction energy = 0.169122200786248 + Nuclear repulsion energy = 40.1779262862672 + Bq nuclear interaction energy = 0.169122200786248 + Nuclear repulsion energy = 40.1779262862672 + Bq nuclear interaction energy = 0.169122200786248 + Nuclear repulsion energy = 40.1779262862672 + Bq nuclear interaction energy = 0.169122200786248 - Total DFT energy = -114.784220324373 - One electron energy = -236.932084972776 - Coulomb energy = 96.308609667648 - Exchange-Corr. energy = -14.512230237095 - Nuclear repulsion energy = 40.351485217850 + Total DFT energy = -114.784438980840 + One electron energy = -236.909366730510 + Coulomb energy = 96.287342349013 + Exchange-Corr. energy = -14.509463086396 + Nuclear repulsion energy = 40.347048487053 - Numeric. integr. density = 17.999999772321 + Numeric. integr. density = 18.000001696849 - Total iterative time = 1.1s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.1888970597653 - Bq nuclear interaction energy = 0.162588158084519 - Bq nuclear interaction energy = 0.162588158084519 + Nuclear repulsion energy = 40.1779262862672 + Bq nuclear interaction energy = 0.169122200786248 + Bq nuclear interaction energy = 0.169122200786248 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.784220324 (-.301366E+06 kjoule/mol) - quantum energy adjusted -114.784220324 (-.301366E+06 kjoule/mol) - quantum energy internal -114.772288151 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.162588158 (0.426875E+03 kjoule/mol) - Bq-electron energy -0.174520331 (-.458203E+03 kjoule/mol) - classical energy 0.749953144 (0.196900E+04 kjoule/mol) - total qmmm energy -114.034267180 (-.299397E+06 kjoule/mol) + quantum energy -114.784438981 (-.301367E+06 kjoule/mol) + quantum energy adjusted -114.784438981 (-.301367E+06 kjoule/mol) + quantum energy internal -114.772860695 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.169122201 (0.444030E+03 kjoule/mol) + Bq-electron energy -0.180700486 (-.474429E+03 kjoule/mol) + classical energy 0.750595874 (0.197069E+04 kjoule/mol) + total qmmm energy -114.033843107 (-.299396E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-9.8D-04 hess= 5.7D-04 energy= -114.034267 mode=downhill - new step= 0.86 predicted energy= -114.034278 + step= 1.00 grad=-2.6D-04 hess= 7.9D-05 energy= -114.033843 mode=downhill + new step= 1.63 predicted energy= -114.033875 -------- Step 4 @@ -1201,12 +1130,12 @@ task qmmm dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.89587511 1.67359282 -0.11760373 - 2 H 1.0000 1.89394749 1.20699238 -0.12083374 - 3 H 1.0000 0.77781707 2.09047980 -1.13443516 - 4 O 8.0000 0.94023943 2.67830842 0.87028304 - 5 H 1.0000 0.03906239 2.99949978 1.07727321 - 6 C -0.0249 -0.16158368 0.54951094 0.12206072 + 1 C 6.0000 0.88257234 1.69313798 -0.10668491 + 2 H 1.0000 1.88410318 1.24271046 -0.12459142 + 3 H 1.0000 0.73580242 2.14432522 -1.11201879 + 4 O 8.0000 0.92100492 2.68032099 0.90213178 + 5 H 1.0000 0.00955069 3.00284055 1.05996328 + 6 C -0.0249 -0.16238229 0.55125285 0.12476300 Atomic Mass ----------- @@ -1216,13 +1145,13 @@ task qmmm dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.4138435443 + Effective nuclear repulsion energy (a.u.) 34.3993399514 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 29.5024333957 71.3396380543 11.4812323790 + 28.9070874230 71.7671554040 12.0889384890 Total number of active Bq charges 41 frozen_density,esp T T @@ -1232,54 +1161,56 @@ task qmmm dft optimize ----------------- - Nuclear repulsion energy = 40.1889295868070 - Bq nuclear interaction energy = 0.162733179447532 + Nuclear repulsion energy = 40.1671725370698 + Bq nuclear interaction energy = 0.169055111341118 Caching 1-el integrals - Nuclear repulsion energy = 40.1889295868070 - Bq nuclear interaction energy = 0.162733179447532 - Nuclear repulsion energy = 40.1889295868070 - Bq nuclear interaction energy = 0.162733179447532 - Time after variat. SCF: 9.9 - Time prior to 1st pass: 9.9 - Nuclear repulsion energy = 40.1889295868070 - Bq nuclear interaction energy = 0.162733179447532 - Nuclear repulsion energy = 40.1889295868070 - Bq nuclear interaction energy = 0.162733179447532 - Nuclear repulsion energy = 40.1889295868070 - Bq nuclear interaction energy = 0.162733179447532 - Nuclear repulsion energy = 40.1889295868070 - Bq nuclear interaction energy = 0.162733179447532 - Nuclear repulsion energy = 40.1889295868070 - Bq nuclear interaction energy = 0.162733179447532 + Nuclear repulsion energy = 40.1671725370698 + Bq nuclear interaction energy = 0.169055111341118 + Nuclear repulsion energy = 40.1671725370698 + Bq nuclear interaction energy = 0.169055111341118 + Time after variat. SCF: 10.1 + Time prior to 1st pass: 10.1 + Nuclear repulsion energy = 40.1671725370698 + Bq nuclear interaction energy = 0.169055111341118 + Nuclear repulsion energy = 40.1671725370698 + Bq nuclear interaction energy = 0.169055111341118 + Nuclear repulsion energy = 40.1671725370698 + Bq nuclear interaction energy = 0.169055111341118 + Nuclear repulsion energy = 40.1671725370698 + Bq nuclear interaction energy = 0.169055111341118 + Nuclear repulsion energy = 40.1671725370698 + Bq nuclear interaction energy = 0.169055111341118 + Nuclear repulsion energy = 40.1671725370698 + Bq nuclear interaction energy = 0.169055111341118 - Total DFT energy = -114.784192055062 - One electron energy = -236.931406953190 - Coulomb energy = 96.307689797031 - Exchange-Corr. energy = -14.512137665157 - Nuclear repulsion energy = 40.351662766255 + Total DFT energy = -114.784436047895 + One electron energy = -236.890404021529 + Coulomb energy = 96.279369089138 + Exchange-Corr. energy = -14.509628763915 + Nuclear repulsion energy = 40.336227648411 - Numeric. integr. density = 17.999999666043 + Numeric. integr. density = 18.000001451322 - Total iterative time = 0.7s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.1889295868070 - Bq nuclear interaction energy = 0.162733179447532 + Nuclear repulsion energy = 40.1671725370698 + Bq nuclear interaction energy = 0.169055111341118 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.692958 3.162632 -0.222239 -0.006884 -0.012825 0.001860 - 2 H 3.579042 2.280885 -0.228343 0.000201 0.004021 0.000718 - 3 H 1.469861 3.950434 -2.143772 0.001404 -0.001519 0.003960 - 4 O 1.776795 5.061269 1.644596 0.001467 0.005849 -0.006729 - 5 H 0.073817 5.668233 2.035751 -0.002399 0.002898 0.002201 - 6 H_L 0.276159 1.656569 0.098867 0.017840 0.020221 -0.011360 + 1 C 1.667820 3.199567 -0.201605 -0.004223 -0.015815 0.003688 + 2 H 3.560439 2.348382 -0.235444 -0.001426 0.004588 0.002126 + 3 H 1.390465 4.052187 -2.101411 -0.000415 0.001756 0.001184 + 4 O 1.740447 5.065072 1.704782 0.004433 0.007362 -0.005037 + 5 H 0.018048 5.674546 2.003040 -0.003964 0.001093 -0.000334 + 6 H_L 0.267773 1.669651 0.108492 0.016517 0.019725 -0.010648 - Bq nuclear interaction energy = 0.162733179447532 + Bq nuclear interaction energy = 0.169055111341118 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -1288,29 +1219,6 @@ task qmmm dft optimize - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.6539438 Y = 4.0567813 Z = 0.6436580 - - Dipole moment 0.5966966487 A.U. - DMX -0.4905728763 DMXEFC 0.0000000000 - DMY -0.1182967672 DMYEFC 0.0000000000 - DMZ -0.3184195635 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5966966487 A.U. - - Dipole moment 1.5166630629 Debye(s) - DMX -1.2469213005 DMXEFC 0.0000000000 - DMY -0.3006826629 DMYEFC 0.0000000000 - DMZ -0.8093479183 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5166630629 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -1323,19 +1231,19 @@ task qmmm dft optimize ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.784192055 (-.301366E+06 kjoule/mol) - quantum energy adjusted -114.784192055 (-.301366E+06 kjoule/mol) - quantum energy internal -114.772327726 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.162733179 (0.427256E+03 kjoule/mol) - Bq-electron energy -0.174597509 (-.458406E+03 kjoule/mol) - classical energy 0.749914112 (0.196890E+04 kjoule/mol) - total qmmm energy -114.034277943 (-.299397E+06 kjoule/mol) + quantum energy -114.784436048 (-.301367E+06 kjoule/mol) + quantum energy adjusted -114.784436048 (-.301367E+06 kjoule/mol) + quantum energy internal -114.772794266 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.169055111 (0.443854E+03 kjoule/mol) + Bq-electron energy -0.180696893 (-.474420E+03 kjoule/mol) + classical energy 0.750561664 (0.197060E+04 kjoule/mol) + total qmmm energy -114.033874384 (-.299396E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -114.03427794 -4.2D-04 0.00518 0.00293 0.02444 0.05035 13.2 +@ 4 -114.03387438 -2.1D-04 0.00645 0.00291 0.01142 0.01842 12.6 Total number of active Bq charges 41 @@ -1346,58 +1254,58 @@ task qmmm dft optimize ----------------- - Nuclear repulsion energy = 40.1828819777201 - Bq nuclear interaction energy = 0.163364300049894 + Nuclear repulsion energy = 40.2074945517627 + Bq nuclear interaction energy = 0.168403936315226 Caching 1-el integrals - Nuclear repulsion energy = 40.1828819777201 - Bq nuclear interaction energy = 0.163364300049894 - Nuclear repulsion energy = 40.1828819777201 - Bq nuclear interaction energy = 0.163364300049894 - Time after variat. SCF: 11.3 - Time prior to 1st pass: 11.3 - Nuclear repulsion energy = 40.1828819777201 - Bq nuclear interaction energy = 0.163364300049894 - Nuclear repulsion energy = 40.1828819777201 - Bq nuclear interaction energy = 0.163364300049894 - Nuclear repulsion energy = 40.1828819777201 - Bq nuclear interaction energy = 0.163364300049894 - Nuclear repulsion energy = 40.1828819777201 - Bq nuclear interaction energy = 0.163364300049894 - Nuclear repulsion energy = 40.1828819777201 - Bq nuclear interaction energy = 0.163364300049894 - Nuclear repulsion energy = 40.1828819777201 - Bq nuclear interaction energy = 0.163364300049894 + Nuclear repulsion energy = 40.2074945517627 + Bq nuclear interaction energy = 0.168403936315226 + Nuclear repulsion energy = 40.2074945517627 + Bq nuclear interaction energy = 0.168403936315226 + Time after variat. SCF: 11.6 + Time prior to 1st pass: 11.6 + Nuclear repulsion energy = 40.2074945517627 + Bq nuclear interaction energy = 0.168403936315226 + Nuclear repulsion energy = 40.2074945517627 + Bq nuclear interaction energy = 0.168403936315226 + Nuclear repulsion energy = 40.2074945517627 + Bq nuclear interaction energy = 0.168403936315226 + Nuclear repulsion energy = 40.2074945517627 + Bq nuclear interaction energy = 0.168403936315226 + Nuclear repulsion energy = 40.2074945517627 + Bq nuclear interaction energy = 0.168403936315226 + Nuclear repulsion energy = 40.2074945517627 + Bq nuclear interaction energy = 0.168403936315226 - Total DFT energy = -114.784501540436 - One electron energy = -236.925355459956 - Coulomb energy = 96.305710402295 - Exchange-Corr. energy = -14.511102760545 - Nuclear repulsion energy = 40.346246277770 + Total DFT energy = -114.784387667192 + One electron energy = -236.972725989574 + Coulomb energy = 96.324980813473 + Exchange-Corr. energy = -14.512540979169 + Nuclear repulsion energy = 40.375898488078 - Numeric. integr. density = 18.000001711474 + Numeric. integr. density = 18.000000626901 - Total iterative time = 0.8s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.1828819777201 - Bq nuclear interaction energy = 0.163364300049894 - Bq nuclear interaction energy = 0.163364300049894 + Nuclear repulsion energy = 40.2074945517627 + Bq nuclear interaction energy = 0.168403936315226 + Bq nuclear interaction energy = 0.168403936315226 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.784501540 (-.301367E+06 kjoule/mol) - quantum energy adjusted -114.784501540 (-.301367E+06 kjoule/mol) - quantum energy internal -114.772448772 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.163364300 (0.428913E+03 kjoule/mol) - Bq-electron energy -0.175417069 (-.460558E+03 kjoule/mol) - classical energy 0.749962976 (0.196903E+04 kjoule/mol) - total qmmm energy -114.034538564 (-.299398E+06 kjoule/mol) + quantum energy -114.784387667 (-.301366E+06 kjoule/mol) + quantum energy adjusted -114.784387667 (-.301366E+06 kjoule/mol) + quantum energy internal -114.772524027 (-.301335E+06 kjoule/mol) + Bq-nuclear energy 0.168403936 (0.442145E+03 kjoule/mol) + Bq-electron energy -0.180267577 (-.473293E+03 kjoule/mol) + classical energy 0.750332665 (0.197000E+04 kjoule/mol) + total qmmm energy -114.034055002 (-.299396E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-3.2D-04 hess= 6.2D-05 energy= -114.034539 mode=downhill - new step= 2.61 predicted energy= -114.034698 + step= 1.00 grad=-3.0D-04 hess= 1.2D-04 energy= -114.034055 mode=downhill + new step= 1.24 predicted energy= -114.034062 -------- Step 5 @@ -1411,12 +1319,12 @@ task qmmm dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.90958881 1.65918283 -0.12428516 - 2 H 1.0000 1.89686968 1.17035377 -0.13519284 - 3 H 1.0000 0.76970865 2.11728029 -1.12647670 - 4 O 8.0000 0.97295755 2.64204023 0.88425322 - 5 H 1.0000 0.07674353 3.00046219 1.07935318 - 6 C -0.0249 -0.16532442 0.55619744 0.12856053 + 1 C 6.0000 0.87832331 1.68224952 -0.11242698 + 2 H 1.0000 1.88387196 1.24083727 -0.13439908 + 3 H 1.0000 0.74494866 2.13840125 -1.11792715 + 4 O 8.0000 0.92631244 2.67041420 0.89341622 + 5 H 1.0000 0.02181717 3.00296847 1.06336206 + 6 C -0.0249 -0.16326415 0.55248084 0.12588232 Atomic Mass ----------- @@ -1426,13 +1334,13 @@ task qmmm dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3737022192 + Effective nuclear repulsion energy (a.u.) 34.4252671372 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 30.2141328303 70.6108696707 11.6082036745 + 28.9792172293 71.4793786354 11.8687438664 Total number of active Bq charges 41 frozen_density,esp T T @@ -1442,56 +1350,54 @@ task qmmm dft optimize ----------------- - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.164460708655551 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.168245658417177 Caching 1-el integrals - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.164460708655551 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.164460708655551 - Time after variat. SCF: 12.1 - Time prior to 1st pass: 12.1 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.164460708655551 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.164460708655551 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.164460708655551 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.164460708655551 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.164460708655551 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.164460708655551 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.168245658417177 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.168245658417177 + Time after variat. SCF: 12.5 + Time prior to 1st pass: 12.5 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.168245658417177 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.168245658417177 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.168245658417177 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.168245658417177 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.168245658417177 - Total DFT energy = -114.784872400143 - One electron energy = -236.897829592651 - Coulomb energy = 96.293778550281 - Exchange-Corr. energy = -14.508846994547 - Nuclear repulsion energy = 40.328025636773 + Total DFT energy = -114.784358243340 + One electron energy = -236.991407918193 + Coulomb energy = 96.334907463255 + Exchange-Corr. energy = -14.513129061847 + Nuclear repulsion energy = 40.385271273445 - Numeric. integr. density = 18.000003686989 + Numeric. integr. density = 18.000000308982 - Total iterative time = 0.8s + Total iterative time = 0.7s - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.164460708655551 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.168245658417177 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.718874 3.135401 -0.234865 -0.003484 -0.015663 0.001556 - 2 H 3.584564 2.211648 -0.255477 0.000197 0.002713 0.002627 - 3 H 1.454538 4.001080 -2.128732 -0.000797 0.002471 0.001791 - 4 O 1.838623 4.992732 1.670996 0.004277 0.002941 -0.009331 - 5 H 0.145024 5.670051 2.039682 -0.007048 0.005156 0.003521 - 6 H_L 0.278688 1.657604 0.103902 0.018715 0.020964 -0.009570 + 1 C 1.659790 3.178991 -0.212456 -0.008718 -0.020231 0.005124 + 2 H 3.560002 2.344842 -0.253977 -0.000979 0.006068 0.001704 + 3 H 1.407749 4.040992 -2.112576 0.001253 0.002396 0.001155 + 4 O 1.750477 5.046351 1.688312 0.003351 0.006382 -0.006753 + 5 H 0.041228 5.674788 2.009463 -0.002775 0.001368 0.000245 + 6 H_L 0.264255 1.665309 0.106834 0.019194 0.022991 -0.010743 - Bq nuclear interaction energy = 0.164460708655551 + Bq nuclear interaction energy = 0.168245658417177 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -1500,29 +1406,6 @@ task qmmm dft optimize - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.6936134 Y = 4.0163692 Z = 0.6510086 - - Dipole moment 0.6023717237 A.U. - DMX -0.4933740655 DMXEFC 0.0000000000 - DMY -0.0906761376 DMYEFC 0.0000000000 - DMZ -0.3334839772 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6023717237 A.U. - - Dipole moment 1.5310877739 Debye(s) - DMX -1.2540412671 DMXEFC 0.0000000000 - DMY -0.2304774946 DMYEFC 0.0000000000 - DMZ -0.8476381281 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5310877739 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -1535,19 +1418,19 @@ task qmmm dft optimize ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.784872400 (-.301368E+06 kjoule/mol) - quantum energy adjusted -114.784872400 (-.301368E+06 kjoule/mol) - quantum energy internal -114.772511593 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.164460709 (0.431792E+03 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.750179841 (0.196960E+04 kjoule/mol) - total qmmm energy -114.034692559 (-.299398E+06 kjoule/mol) + quantum energy -114.784358243 (-.301366E+06 kjoule/mol) + quantum energy adjusted -114.784358243 (-.301366E+06 kjoule/mol) + quantum energy internal -114.772440608 (-.301335E+06 kjoule/mol) + Bq-nuclear energy 0.168245658 (0.441729E+03 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.750296047 (0.196990E+04 kjoule/mol) + total qmmm energy -114.034062196 (-.299396E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.03469256 -4.1D-04 0.00801 0.00410 0.03714 0.07121 15.9 +@ 5 -114.03406220 -1.9D-04 0.00583 0.00249 0.01253 0.02318 15.1 @@ -1558,7 +1441,7 @@ task qmmm dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.03469256 -4.1D-04 0.00801 0.00410 0.03714 0.07121 15.9 +@ 5 -114.03406220 -1.9D-04 0.00583 0.00249 0.01253 0.02318 15.1 @@ -1570,12 +1453,12 @@ task qmmm dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.90958881 1.65918283 -0.12428516 - 2 H 1.0000 1.89686968 1.17035377 -0.13519284 - 3 H 1.0000 0.76970865 2.11728029 -1.12647670 - 4 O 8.0000 0.97295755 2.64204023 0.88425322 - 5 H 1.0000 0.07674353 3.00046219 1.07935318 - 6 C -0.0249 -0.16532442 0.55619744 0.12856053 + 1 C 6.0000 0.87832331 1.68224952 -0.11242698 + 2 H 1.0000 1.88387196 1.24083727 -0.13439908 + 3 H 1.0000 0.74494866 2.13840125 -1.11792715 + 4 O 8.0000 0.92631244 2.67041420 0.89341622 + 5 H 1.0000 0.02181717 3.00296847 1.06336206 + 6 C -0.0249 -0.16326415 0.55248084 0.12588232 Atomic Mass ----------- @@ -1585,24 +1468,24 @@ task qmmm dft optimize O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3737022192 + Effective nuclear repulsion energy (a.u.) 34.4252671372 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 30.2141328303 70.6108696707 11.6082036745 + 28.9792172293 71.4793786354 11.8687438664 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 C | 2.08196 | 1.10172 - 3 H | 1 C | 2.09905 | 1.11077 - 4 O | 1 C | 2.66389 | 1.40967 - 5 H | 4 O | 1.86091 | 0.98475 - 6 C | 1 C | 2.94939 | 1.56075 + 2 H | 1 C | 2.07565 | 1.09839 + 3 H | 1 C | 2.10167 | 1.11216 + 4 O | 1 C | 2.66612 | 1.41085 + 5 H | 4 O | 1.84922 | 0.97856 + 6 C | 1 C | 2.93855 | 1.55502 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== @@ -1614,13 +1497,13 @@ task qmmm dft optimize ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 C | 3 H | 106.67 - 2 H | 1 C | 4 O | 106.03 - 2 H | 1 C | 6 C | 107.77 - 3 H | 1 C | 4 O | 111.32 - 3 H | 1 C | 6 C | 110.54 - 4 O | 1 C | 6 C | 114.07 - 1 C | 4 O | 5 H | 110.77 + 2 H | 1 C | 3 H | 104.86 + 2 H | 1 C | 4 O | 105.34 + 2 H | 1 C | 6 C | 108.92 + 3 H | 1 C | 4 O | 111.18 + 3 H | 1 C | 6 C | 110.87 + 4 O | 1 C | 6 C | 114.99 + 1 C | 4 O | 5 H | 109.29 ------------------------------------------------------------------------------ number of included internuclear angles: 7 ============================================================================== @@ -1657,8 +1540,8 @@ At X0 0 variables are exactly at the bounds Grid parameters - Maximum number of grid points is 1779 - Number of grid points is 1778 + Maximum number of grid points is 1773 + Number of grid points is 1772 Grid range 0.300000 nm Grid spacing 0.050000 nm Probe radius 0.070000 nm @@ -1672,26 +1555,26 @@ At X0 0 variables are exactly at the bounds Recovering from shell 0 -05/15/11 01:42:39 er shell 1 of 20 -05/15/11 01:42:39 er shell 2 of 20 -05/15/11 01:42:39 er shell 3 of 20 -05/15/11 01:42:39 er shell 4 of 20 -05/15/11 01:42:39 er shell 5 of 20 -05/15/11 01:42:39 er shell 6 of 20 -05/15/11 01:42:39 er shell 7 of 20 -05/15/11 01:42:39 er shell 8 of 20 -05/15/11 01:42:39 er shell 9 of 20 -05/15/11 01:42:39 er shell 10 of 20 -05/15/11 01:42:39 er shell 11 of 20 -05/15/11 01:42:39 er shell 12 of 20 -05/15/11 01:42:39 er shell 13 of 20 -05/15/11 01:42:39 er shell 14 of 20 -05/15/11 01:42:39 er shell 15 of 20 -05/15/11 01:42:39 er shell 16 of 20 -05/15/11 01:42:39 er shell 17 of 20 -05/15/11 01:42:39 er shell 18 of 20 -05/15/11 01:42:39 er shell 19 of 20 -05/15/11 01:42:39 er shell 20 of 20 +10/26/10 19:59:38 er shell 1 of 20 +10/26/10 19:59:38 er shell 2 of 20 +10/26/10 19:59:38 er shell 3 of 20 +10/26/10 19:59:38 er shell 4 of 20 +10/26/10 19:59:38 er shell 5 of 20 +10/26/10 19:59:38 er shell 6 of 20 +10/26/10 19:59:38 er shell 7 of 20 +10/26/10 19:59:38 er shell 8 of 20 +10/26/10 19:59:38 er shell 9 of 20 +10/26/10 19:59:38 er shell 10 of 20 +10/26/10 19:59:38 er shell 11 of 20 +10/26/10 19:59:38 er shell 12 of 20 +10/26/10 19:59:38 er shell 13 of 20 +10/26/10 19:59:38 er shell 14 of 20 +10/26/10 19:59:38 er shell 15 of 20 +10/26/10 19:59:38 er shell 16 of 20 +10/26/10 19:59:38 er shell 17 of 20 +10/26/10 19:59:38 er shell 18 of 20 +10/26/10 19:59:38 er shell 19 of 20 +10/26/10 19:59:38 er shell 20 of 20 Recovery file deleted @@ -1702,46 +1585,40 @@ At X0 0 variables are exactly at the bounds ESP - 1 C 0.091 0.166 -0.012 0.199411 - 2 H 0.190 0.117 -0.014 0.062999 - 3 H 0.077 0.212 -0.113 0.016264 - 4 O 0.097 0.264 0.088 -0.617620 - 5 H 0.008 0.300 0.108 0.392856 - 6 H_ 0.015 0.088 0.005 -0.053910 + 1 C 0.088 0.168 -0.011 0.173069 + 2 H 0.188 0.124 -0.013 0.072233 + 3 H 0.074 0.214 -0.112 0.020162 + 4 O 0.093 0.267 0.089 -0.610874 + 5 H 0.002 0.300 0.106 0.392287 + 6 H_ 0.014 0.088 0.006 -0.046877 ------------ 0.000000 - Dipole moment 0.613415 + Dipole moment 0.616603 - Quadrupole moment Qxx -0.167639 - Qyy -0.177471 - Qzz 0.345110 + Quadrupole moment Qxx 0.087492 + Qyy -0.304677 + Qzz 0.217184 - RMS deviation kJ/mol 0.270943 + RMS deviation kJ/mol 0.274417 - RMS deviation % 101.918731 - 1.71887362122207 3.13540091177473 -0.234864889576682 0.199410660241070 - 3.58456394025035 2.21164793200603 -0.255477426683841 6.299898214788502E-002 - 1.45453843480823 4.00107959458130 -2.12873229560978 1.626442681095575E-002 - 1.83862316044551 4.99273208746017 1.67099628510835 -0.617619539967614 - 0.145024239628561 5.67005138641550 2.03968176341963 0.392855743966437 - 0.278687960748167 1.65760373574289 0.103901738867777 -5.391027319873409E-002 + RMS deviation % 1116.921439 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.005293606 (-.138984E+02 kjoule/mol) - quantum energy adjusted -0.005293606 (-.138984E+02 kjoule/mol) - quantum energy internal 0.171527910 (0.450347E+03 kjoule/mol) + quantum energy -0.005037228 (-.132252E+02 kjoule/mol) + quantum energy adjusted -0.005037228 (-.132252E+02 kjoule/mol) + quantum energy internal 0.175126066 (0.459793E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.750179841 (0.196960E+04 kjoule/mol) - total qmmm energy 0.744886235 (0.195570E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.750296047 (0.196990E+04 kjoule/mol) + total qmmm energy 0.745258819 (0.195668E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 0 f= 7.44886D-01 |proj g|= 9.54334D-02 +At iterate 0 f= 7.45259D-01 |proj g|= 9.54217D-02 Total number of active Bq charges 28 frozen_density,esp T T using old esp charges @@ -1749,13 +1626,13 @@ At iterate 0 f= 7.44886D-01 |proj g|= 9.54334D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.006487210 (-.170322E+02 kjoule/mol) - quantum energy adjusted -0.006487210 (-.170322E+02 kjoule/mol) - quantum energy internal 0.170334306 (0.447213E+03 kjoule/mol) + quantum energy -0.006205475 (-.162925E+02 kjoule/mol) + quantum energy adjusted -0.006205475 (-.162925E+02 kjoule/mol) + quantum energy internal 0.173957819 (0.456726E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.977436113 (0.256626E+04 kjoule/mol) - total qmmm energy 0.970948903 (0.254923E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.980586846 (0.257453E+04 kjoule/mol) + total qmmm energy 0.974381371 (0.255824E+04 kjoule/mol) ------------------------------------------------------------------------ Total number of active Bq charges 28 @@ -1765,21 +1642,21 @@ At iterate 0 f= 7.44886D-01 |proj g|= 9.54334D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.005544178 (-.145562E+02 kjoule/mol) - quantum energy adjusted -0.005544178 (-.145562E+02 kjoule/mol) - quantum energy internal 0.171277337 (0.449689E+03 kjoule/mol) + quantum energy -0.005281081 (-.138655E+02 kjoule/mol) + quantum energy adjusted -0.005281081 (-.138655E+02 kjoule/mol) + quantum energy internal 0.174882213 (0.459153E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.732033905 (0.192195E+04 kjoule/mol) - total qmmm energy 0.726489726 (0.190740E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.732271578 (0.192258E+04 kjoule/mol) + total qmmm energy 0.726990496 (0.190871E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 1 f= 7.26490D-01 |proj g|= 7.28526D-02 +At iterate 1 f= 7.26990D-01 |proj g|= 7.24682D-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 0.72648973 7.3D-01 0.07285 0.01135 0.02332 0.11737 16.4 +@ 1 0.72699050 7.3D-01 0.07247 0.01126 0.02315 0.11651 15.6 Total number of active Bq charges 28 @@ -1789,21 +1666,21 @@ At iterate 1 f= 7.26490D-01 |proj g|= 7.28526D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.005548131 (-.145666E+02 kjoule/mol) - quantum energy adjusted -0.005548131 (-.145666E+02 kjoule/mol) - quantum energy internal 0.171273384 (0.449678E+03 kjoule/mol) + quantum energy -0.005282391 (-.138689E+02 kjoule/mol) + quantum energy adjusted -0.005282391 (-.138689E+02 kjoule/mol) + quantum energy internal 0.174880903 (0.459150E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.724631960 (0.190252E+04 kjoule/mol) - total qmmm energy 0.719083829 (0.188795E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.724999175 (0.190349E+04 kjoule/mol) + total qmmm energy 0.719716784 (0.188962E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 2 f= 7.19084D-01 |proj g|= 3.14906D-02 +At iterate 2 f= 7.19717D-01 |proj g|= 3.11171D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 0.71908383 -7.4D-03 0.03149 0.00715 0.01183 0.06461 16.4 +@ 2 0.71971678 -7.3D-03 0.03112 0.00711 0.01168 0.06374 15.6 Total number of active Bq charges 28 @@ -1813,21 +1690,21 @@ At iterate 2 f= 7.19084D-01 |proj g|= 3.14906D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.005524135 (-.145036E+02 kjoule/mol) - quantum energy adjusted -0.005524135 (-.145036E+02 kjoule/mol) - quantum energy internal 0.171297381 (0.449741E+03 kjoule/mol) + quantum energy -0.005262387 (-.138164E+02 kjoule/mol) + quantum energy adjusted -0.005262387 (-.138164E+02 kjoule/mol) + quantum energy internal 0.174900907 (0.459202E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.716840364 (0.188206E+04 kjoule/mol) - total qmmm energy 0.711316229 (0.186756E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.717236791 (0.188311E+04 kjoule/mol) + total qmmm energy 0.711974404 (0.186929E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 3 f= 7.11316D-01 |proj g|= 1.32162D-02 +At iterate 3 f= 7.11974D-01 |proj g|= 1.30423D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 0.71131623 -7.8D-03 0.01322 0.00424 0.02465 0.11547 16.5 +@ 3 0.71197440 -7.7D-03 0.01304 0.00427 0.02458 0.11472 15.6 Total number of active Bq charges 28 @@ -1837,21 +1714,21 @@ At iterate 3 f= 7.11316D-01 |proj g|= 1.32162D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.005600455 (-.147040E+02 kjoule/mol) - quantum energy adjusted -0.005600455 (-.147040E+02 kjoule/mol) - quantum energy internal 0.171221061 (0.449541E+03 kjoule/mol) + quantum energy -0.005348729 (-.140431E+02 kjoule/mol) + quantum energy adjusted -0.005348729 (-.140431E+02 kjoule/mol) + quantum energy internal 0.174814564 (0.458976E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.714038966 (0.187471E+04 kjoule/mol) - total qmmm energy 0.708438512 (0.186001E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.714398052 (0.187565E+04 kjoule/mol) + total qmmm energy 0.709049323 (0.186161E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 4 f= 7.08439D-01 |proj g|= 2.89138D-02 +At iterate 4 f= 7.09049D-01 |proj g|= 2.89065D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 0.70843851 -2.9D-03 0.02891 0.00613 0.01792 0.05710 16.5 +@ 4 0.70904932 -2.9D-03 0.02891 0.00617 0.01814 0.05818 15.6 Total number of active Bq charges 28 @@ -1861,21 +1738,21 @@ At iterate 4 f= 7.08439D-01 |proj g|= 2.89138D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.005678701 (-.149094E+02 kjoule/mol) - quantum energy adjusted -0.005678701 (-.149094E+02 kjoule/mol) - quantum energy internal 0.171142815 (0.449335E+03 kjoule/mol) + quantum energy -0.005439369 (-.142811E+02 kjoule/mol) + quantum energy adjusted -0.005439369 (-.142811E+02 kjoule/mol) + quantum energy internal 0.174723924 (0.458738E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.710868797 (0.186639E+04 kjoule/mol) - total qmmm energy 0.705190096 (0.185148E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.711173436 (0.186719E+04 kjoule/mol) + total qmmm energy 0.705734067 (0.185290E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 +At iterate 5 f= 7.05734D-01 |proj g|= 1.41567D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 0.70519010 -3.2D-03 0.01392 0.00417 0.01978 0.05946 16.5 +@ 5 0.70573407 -3.3D-03 0.01416 0.00424 0.02006 0.06029 15.6 @ @@ -1892,13 +1769,13 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003616728 (0.949572E+01 kjoule/mol) - quantum energy adjusted 0.003616728 (0.949572E+01 kjoule/mol) - quantum energy internal 0.180438243 (0.473741E+03 kjoule/mol) + quantum energy 0.003750955 (0.984813E+01 kjoule/mol) + quantum energy adjusted 0.003750955 (0.984813E+01 kjoule/mol) + quantum energy internal 0.183914249 (0.482867E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.710110990 (0.186440E+04 kjoule/mol) - total qmmm energy 0.713727718 (0.187389E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.710427669 (0.186523E+04 kjoule/mol) + total qmmm energy 0.714178624 (0.187508E+04 kjoule/mol) ------------------------------------------------------------------------ Total number of active Bq charges 12 @@ -1908,16 +1785,16 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003644125 (0.956765E+01 kjoule/mol) - quantum energy adjusted 0.003644125 (0.956765E+01 kjoule/mol) - quantum energy internal 0.180465640 (0.473813E+03 kjoule/mol) + quantum energy 0.003770547 (0.989957E+01 kjoule/mol) + quantum energy adjusted 0.003770547 (0.989957E+01 kjoule/mol) + quantum energy internal 0.183933841 (0.482918E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.708397368 (0.185990E+04 kjoule/mol) - total qmmm energy 0.712041493 (0.186946E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.708711147 (0.186072E+04 kjoule/mol) + total qmmm energy 0.712481694 (0.187062E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 1 0.71204149 -1.7D-03 0.00000 0.01835 0.05753 +@ 1 0.71248169 -1.7D-03 0.00000 0.01832 0.05793 Total number of active Bq charges 12 frozen_density,esp T T using old esp charges @@ -1925,16 +1802,16 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003665608 (0.962405E+01 kjoule/mol) - quantum energy adjusted 0.003665608 (0.962405E+01 kjoule/mol) - quantum energy internal 0.180487123 (0.473869E+03 kjoule/mol) + quantum energy 0.003783346 (0.993317E+01 kjoule/mol) + quantum energy adjusted 0.003783346 (0.993317E+01 kjoule/mol) + quantum energy internal 0.183946640 (0.482952E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.706715009 (0.185548E+04 kjoule/mol) - total qmmm energy 0.710380617 (0.186510E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.707026009 (0.185630E+04 kjoule/mol) + total qmmm energy 0.710809355 (0.186623E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 2 0.71038062 -1.7D-03 0.00000 0.01840 0.06537 +@ 2 0.71080936 -1.7D-03 0.00000 0.01837 0.06582 Total number of active Bq charges 12 frozen_density,esp T T using old esp charges @@ -1942,16 +1819,16 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003677669 (0.965572E+01 kjoule/mol) - quantum energy adjusted 0.003677669 (0.965572E+01 kjoule/mol) - quantum energy internal 0.180499184 (0.473901E+03 kjoule/mol) + quantum energy 0.003785901 (0.993988E+01 kjoule/mol) + quantum energy adjusted 0.003785901 (0.993988E+01 kjoule/mol) + quantum energy internal 0.183949195 (0.482959E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.705110914 (0.185127E+04 kjoule/mol) - total qmmm energy 0.708788583 (0.186092E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.705419322 (0.185208E+04 kjoule/mol) + total qmmm energy 0.709205223 (0.186202E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 3 0.70878858 -1.6D-03 0.00000 0.01845 0.07344 +@ 3 0.70920522 -1.6D-03 0.00000 0.01842 0.07393 Total number of active Bq charges 12 frozen_density,esp T T using old esp charges @@ -1959,16 +1836,16 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003676117 (0.965165E+01 kjoule/mol) - quantum energy adjusted 0.003676117 (0.965165E+01 kjoule/mol) - quantum energy internal 0.180497633 (0.473897E+03 kjoule/mol) + quantum energy 0.003774126 (0.990897E+01 kjoule/mol) + quantum energy adjusted 0.003774126 (0.990897E+01 kjoule/mol) + quantum energy internal 0.183937419 (0.482928E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.703626570 (0.184737E+04 kjoule/mol) - total qmmm energy 0.707302687 (0.185702E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.703932665 (0.184818E+04 kjoule/mol) + total qmmm energy 0.707706791 (0.185808E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 4 0.70730269 -1.5D-03 0.00000 0.01850 0.08148 +@ 4 0.70770679 -1.5D-03 0.00000 0.01848 0.08200 Total number of active Bq charges 12 frozen_density,esp T T using old esp charges @@ -1976,16 +1853,16 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003656366 (0.959979E+01 kjoule/mol) - quantum energy adjusted 0.003656366 (0.959979E+01 kjoule/mol) - quantum energy internal 0.180477881 (0.473845E+03 kjoule/mol) + quantum energy 0.003743585 (0.982878E+01 kjoule/mol) + quantum energy adjusted 0.003743585 (0.982878E+01 kjoule/mol) + quantum energy internal 0.183906878 (0.482848E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.176821516 (-.464245E+03 kjoule/mol) - classical energy 0.702293887 (0.184387E+04 kjoule/mol) - total qmmm energy 0.705950252 (0.185347E+04 kjoule/mol) + Bq-electron energy -0.180163294 (-.473019E+03 kjoule/mol) + classical energy 0.702598101 (0.184467E+04 kjoule/mol) + total qmmm energy 0.706341686 (0.185450E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 5 0.70595025 -1.4D-03 0.00000 0.01856 0.08915 +@ 5 0.70634169 -1.4D-03 0.00000 0.01853 0.08967 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms @@ -1994,53 +1871,53 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ----------------- - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.145960461971239 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.153870955751915 Caching 1-el integrals - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.145960461971239 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.145960461971239 - Time after variat. SCF: 14.4 - Time prior to 1st pass: 14.4 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.145960461971239 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.145960461971239 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.145960461971239 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.145960461971239 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.145960461971239 - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.145960461971239 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.153870955751915 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.153870955751915 + Time after variat. SCF: 14.5 + Time prior to 1st pass: 14.5 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.153870955751915 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.153870955751915 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.153870955751915 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.153870955751915 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.153870955751915 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.153870955751915 - Total DFT energy = -114.784920512116 - One electron energy = -236.874269448342 - Coulomb energy = 96.288563629719 - Exchange-Corr. energy = -14.508740083582 - Nuclear repulsion energy = 40.309525390089 + Total DFT energy = -114.784481060563 + One electron energy = -236.971149427714 + Coulomb energy = 96.328737054007 + Exchange-Corr. energy = -14.512965257636 + Nuclear repulsion energy = 40.370896570780 - Numeric. integr. density = 18.000003678799 + Numeric. integr. density = 18.000000302109 - Total iterative time = 0.8s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.145960461971239 - Bq nuclear interaction energy = 0.145960461971239 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.153870955751915 + Bq nuclear interaction energy = 0.153870955751915 @------------------------------------------------------------------------ @ QM/MM Energy @------------------------------------------------------------------------ -@ quantum energy -114.784920512 (-.301368E+06 kjoule/mol) -@ quantum energy adjusted -114.784920512 (-.301368E+06 kjoule/mol) -@ quantum energy internal -114.772607039 (-.301335E+06 kjoule/mol) -@ Bq-nuclear energy 0.145960462 (0.383219E+03 kjoule/mol) -@ Bq-electron energy -0.158273935 (-.415548E+03 kjoule/mol) -@ classical energy 0.702293887 (0.184387E+04 kjoule/mol) -@ total qmmm energy -114.082626626 (-.299524E+06 kjoule/mol) +@ quantum energy -114.784481061 (-.301367E+06 kjoule/mol) +@ quantum energy adjusted -114.784481061 (-.301367E+06 kjoule/mol) +@ quantum energy internal -114.772549064 (-.301335E+06 kjoule/mol) +@ Bq-nuclear energy 0.153870956 (0.403988E+03 kjoule/mol) +@ Bq-electron energy -0.165802953 (-.435316E+03 kjoule/mol) +@ classical energy 0.702598101 (0.184467E+04 kjoule/mol) +@ total qmmm energy -114.081882960 (-.299522E+06 kjoule/mol) @------------------------------------------------------------------------ @ ncycle = 2 @@ -2092,12 +1969,12 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.90958881 1.65918283 -0.12428516 - 2 H 1.0000 1.89686968 1.17035377 -0.13519284 - 3 H 1.0000 0.76970865 2.11728029 -1.12647670 - 4 O 8.0000 0.97295755 2.64204023 0.88425322 - 5 H 1.0000 0.07674353 3.00046219 1.07935318 - 6 C -0.0249 -0.16532442 0.55619744 0.12856053 + 1 C 6.0000 0.87832331 1.68224952 -0.11242698 + 2 H 1.0000 1.88387196 1.24083727 -0.13439908 + 3 H 1.0000 0.74494866 2.13840125 -1.11792715 + 4 O 8.0000 0.92631244 2.67041420 0.89341622 + 5 H 1.0000 0.02181717 3.00296847 1.06336206 + 6 C -0.0249 -0.16326415 0.55248084 0.12588232 Atomic Mass ----------- @@ -2107,13 +1984,13 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3737022192 + Effective nuclear repulsion energy (a.u.) 34.4252671372 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 30.2141328303 70.6108696707 11.6082036745 + 28.9792172293 71.4793786354 11.8687438664 Total number of active Bq charges 1 frozen_density,esp T T @@ -2123,12 +2000,12 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ----------------- - Nuclear repulsion energy = 40.1635649281173 - Bq nuclear interaction energy = 0.145960461971239 + Nuclear repulsion energy = 40.2170256150278 + Bq nuclear interaction energy = 0.153870955751915 The DFT is already converged - Total DFT energy = -114.784920512116 + Total DFT energy = -114.784481060563 @@ -2136,14 +2013,14 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 atom coordinates gradient x y z x y z - 1 C 1.718874 3.135401 -0.234865 -0.003826 -0.015905 0.001126 - 2 H 3.584564 2.211648 -0.255477 0.000397 0.002861 0.002590 - 3 H 1.454538 4.001080 -2.128732 -0.000610 0.002766 0.001979 - 4 O 1.838623 4.992732 1.670996 0.004363 0.003033 -0.009184 - 5 H 0.145024 5.670051 2.039682 -0.006511 0.005540 0.004068 - 6 H_L 0.278688 1.657604 0.103902 0.018412 0.020449 -0.010385 + 1 C 1.659790 3.178991 -0.212456 -0.009050 -0.020428 0.004749 + 2 H 3.560002 2.344842 -0.253977 -0.000817 0.006190 0.001641 + 3 H 1.407749 4.040992 -2.112576 0.001434 0.002692 0.001320 + 4 O 1.750477 5.046351 1.688312 0.003454 0.006513 -0.006733 + 5 H 0.041228 5.674788 2.009463 -0.002215 0.001705 0.000920 + 6 H_L 0.264255 1.665309 0.106834 0.018912 0.022435 -0.011568 - Bq nuclear interaction energy = 0.145960461971239 + Bq nuclear interaction energy = 0.153870955751915 Calculating forces on classical charges --------------------------------------- Total number of charges 1 @@ -2152,29 +2029,6 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.6936134 Y = 4.0163692 Z = 0.6510086 - - Dipole moment 0.5926379413 A.U. - DMX -0.4935499515 DMXEFC 0.0000000000 - DMY -0.0996588363 DMYEFC 0.0000000000 - DMZ -0.3125640594 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5926379413 A.U. - - Dipole moment 1.5063467798 Debye(s) - DMX -1.2544883280 DMXEFC 0.0000000000 - DMY -0.2533094097 DMYEFC 0.0000000000 - DMZ -0.7944645990 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5063467798 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -2187,20 +2041,20 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.784920512 (-.301368E+06 kjoule/mol) - quantum energy adjusted -114.784920512 (-.301368E+06 kjoule/mol) - quantum energy internal -114.772607039 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.145960462 (0.383219E+03 kjoule/mol) - Bq-electron energy -0.158273935 (-.415548E+03 kjoule/mol) - classical energy 0.702293887 (0.184387E+04 kjoule/mol) - total qmmm energy -114.082626626 (-.299524E+06 kjoule/mol) + quantum energy -114.784481061 (-.301367E+06 kjoule/mol) + quantum energy adjusted -114.784481061 (-.301367E+06 kjoule/mol) + quantum energy internal -114.772549064 (-.301335E+06 kjoule/mol) + Bq-nuclear energy 0.153870956 (0.403988E+03 kjoule/mol) + Bq-electron energy -0.165802953 (-.435316E+03 kjoule/mol) + classical energy 0.702598101 (0.184467E+04 kjoule/mol) + total qmmm energy -114.081882960 (-.299522E+06 kjoule/mol) ------------------------------------------------------------------------ @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -114.08262663 0.0D+00 0.06116 0.01498 0.00000 0.00000 18.9 - +@ 0 -114.08188296 0.0D+00 0.06108 0.01492 0.00000 0.00000 17.4 + ok ok Total number of active Bq charges 41 frozen_density,esp T T @@ -2210,60 +2064,60 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ----------------- - Nuclear repulsion energy = 40.1730684396582 - Bq nuclear interaction energy = 0.149803484370514 + Nuclear repulsion energy = 40.3847110166557 + Bq nuclear interaction energy = 0.150367386023358 Caching 1-el integrals - Nuclear repulsion energy = 40.1730684396582 - Bq nuclear interaction energy = 0.149803484370514 - Nuclear repulsion energy = 40.1730684396582 - Bq nuclear interaction energy = 0.149803484370514 - Time after variat. SCF: 15.9 - Time prior to 1st pass: 15.9 - Nuclear repulsion energy = 40.1730684396582 - Bq nuclear interaction energy = 0.149803484370514 - Nuclear repulsion energy = 40.1730684396582 - Bq nuclear interaction energy = 0.149803484370514 - Nuclear repulsion energy = 40.1730684396582 - Bq nuclear interaction energy = 0.149803484370514 - Nuclear repulsion energy = 40.1730684396582 - Bq nuclear interaction energy = 0.149803484370514 - Nuclear repulsion energy = 40.1730684396582 - Bq nuclear interaction energy = 0.149803484370514 - Nuclear repulsion energy = 40.1730684396582 - Bq nuclear interaction energy = 0.149803484370514 - Nuclear repulsion energy = 40.1730684396582 - Bq nuclear interaction energy = 0.149803484370514 + Nuclear repulsion energy = 40.3847110166557 + Bq nuclear interaction energy = 0.150367386023358 + Nuclear repulsion energy = 40.3847110166557 + Bq nuclear interaction energy = 0.150367386023358 + Time after variat. SCF: 16.1 + Time prior to 1st pass: 16.1 + Nuclear repulsion energy = 40.3847110166557 + Bq nuclear interaction energy = 0.150367386023358 + Nuclear repulsion energy = 40.3847110166557 + Bq nuclear interaction energy = 0.150367386023358 + Nuclear repulsion energy = 40.3847110166557 + Bq nuclear interaction energy = 0.150367386023358 + Nuclear repulsion energy = 40.3847110166557 + Bq nuclear interaction energy = 0.150367386023358 + Nuclear repulsion energy = 40.3847110166557 + Bq nuclear interaction energy = 0.150367386023358 + Nuclear repulsion energy = 40.3847110166557 + Bq nuclear interaction energy = 0.150367386023358 + Nuclear repulsion energy = 40.3847110166557 + Bq nuclear interaction energy = 0.150367386023358 - Total DFT energy = -114.785846143558 - One electron energy = -236.887969155185 - Coulomb energy = 96.286632830760 - Exchange-Corr. energy = -14.507381743162 - Nuclear repulsion energy = 40.322871924029 + Total DFT energy = -114.784914027645 + One electron energy = -237.282249835992 + Coulomb energy = 96.482872752314 + Exchange-Corr. energy = -14.520615346645 + Nuclear repulsion energy = 40.535078402679 - Numeric. integr. density = 18.000002669743 + Numeric. integr. density = 18.000001123444 - Total iterative time = 0.9s + Total iterative time = 1.0s - Nuclear repulsion energy = 40.1730684396582 - Bq nuclear interaction energy = 0.149803484370514 - Bq nuclear interaction energy = 0.149803484370514 + Nuclear repulsion energy = 40.3847110166557 + Bq nuclear interaction energy = 0.150367386023358 + Bq nuclear interaction energy = 0.150367386023358 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.785846144 (-.301370E+06 kjoule/mol) - quantum energy adjusted -114.785846144 (-.301370E+06 kjoule/mol) - quantum energy internal -114.772942040 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.149803484 (0.393309E+03 kjoule/mol) - Bq-electron energy -0.162707587 (-.427189E+03 kjoule/mol) - classical energy 0.700880054 (0.184016E+04 kjoule/mol) - total qmmm energy -114.084966090 (-.299530E+06 kjoule/mol) + quantum energy -114.784914028 (-.301368E+06 kjoule/mol) + quantum energy adjusted -114.784914028 (-.301368E+06 kjoule/mol) + quantum energy internal -114.773048559 (-.301337E+06 kjoule/mol) + Bq-nuclear energy 0.150367386 (0.394790E+03 kjoule/mol) + Bq-electron energy -0.162232854 (-.425942E+03 kjoule/mol) + classical energy 0.699256312 (0.183590E+04 kjoule/mol) + total qmmm energy -114.085657716 (-.299532E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-4.8D-03 hess= 2.5D-03 energy= -114.084966 mode=accept - new step= 1.00 predicted energy= -114.084966 + step= 1.00 grad=-7.7D-03 hess= 3.9D-03 energy= -114.085658 mode=accept + new step= 1.00 predicted energy= -114.085658 -------- Step 1 @@ -2277,12 +2131,12 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.90971932 1.66058878 -0.11693890 - 2 H 1.0000 1.89366994 1.13929219 -0.15496733 - 3 H 1.0000 0.77479938 2.13213999 -1.11953898 - 4 O 8.0000 1.01099974 2.61852809 0.91149211 - 5 H 1.0000 0.12944053 3.00872319 1.06903901 - 6 C -0.0249 -0.19172330 0.58937024 0.14585498 + 1 C 6.0000 0.89039737 1.70804531 -0.10117710 + 2 H 1.0000 1.88606161 1.23760922 -0.12141065 + 3 H 1.0000 0.72855136 2.14527703 -1.10979146 + 4 O 8.0000 0.91976766 2.68399658 0.90547489 + 5 H 1.0000 0.00623011 3.00095605 1.05683665 + 6 C -0.0249 -0.16408748 0.61324954 0.13705271 Atomic Mass ----------- @@ -2292,13 +2146,13 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3691499028 + Effective nuclear repulsion energy (a.u.) 34.5153978960 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 30.8951257253 70.2547917350 12.0587277533 + 28.9609093900 71.9774271207 12.2056616336 Total number of active Bq charges 41 frozen_density,esp T T @@ -2308,12 +2162,12 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ----------------- - Nuclear repulsion energy = 40.1730684396582 - Bq nuclear interaction energy = 0.149803484370514 + Nuclear repulsion energy = 40.3847110166557 + Bq nuclear interaction energy = 0.150367386023358 The DFT is already converged - Total DFT energy = -114.785846143558 + Total DFT energy = -114.784914027645 @@ -2321,14 +2175,14 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 atom coordinates gradient x y z x y z - 1 C 1.719120 3.138058 -0.220982 -0.013058 -0.011625 0.003774 - 2 H 3.578517 2.152950 -0.292846 0.007191 -0.000305 0.001707 - 3 H 1.464159 4.029160 -2.115622 -0.000194 0.002823 -0.001454 - 4 O 1.910512 4.948301 1.722470 0.000082 0.005428 -0.005051 - 5 H 0.244607 5.685662 2.020191 -0.000738 0.000985 0.000598 - 6 H_L 0.243390 1.702822 0.131113 0.019223 0.021199 -0.009259 + 1 C 1.682607 3.227738 -0.191197 -0.008399 -0.016715 0.007462 + 2 H 3.564140 2.338742 -0.229433 0.000293 0.002887 0.001910 + 3 H 1.376762 4.053986 -2.097202 -0.002381 0.000165 0.001859 + 4 O 1.738109 5.072018 1.711099 0.001802 0.001772 -0.008020 + 5 H 0.011773 5.670985 1.997132 -0.003174 0.000931 -0.000219 + 6 H_L 0.269792 1.760913 0.127987 0.024265 0.030257 -0.012238 - Bq nuclear interaction energy = 0.149803484370514 + Bq nuclear interaction energy = 0.150367386023358 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -2337,29 +2191,6 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.7294164 Y = 3.9991859 Z = 0.6775947 - - Dipole moment 0.6073573746 A.U. - DMX -0.4961390095 DMXEFC 0.0000000000 - DMY -0.0693407789 DMYEFC 0.0000000000 - DMZ -0.3433961562 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6073573746 A.U. - - Dipole moment 1.5437601303 Debye(s) - DMX -1.2610691069 DMXEFC 0.0000000000 - DMY -0.1762480120 DMYEFC 0.0000000000 - DMZ -0.8728325646 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5437601303 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -2372,19 +2203,19 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.785846144 (-.301370E+06 kjoule/mol) - quantum energy adjusted -114.785846144 (-.301370E+06 kjoule/mol) - quantum energy internal -114.772942040 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.149803484 (0.393309E+03 kjoule/mol) - Bq-electron energy -0.162707587 (-.427189E+03 kjoule/mol) - classical energy 0.700880054 (0.184016E+04 kjoule/mol) - total qmmm energy -114.084966090 (-.299530E+06 kjoule/mol) + quantum energy -114.784914028 (-.301368E+06 kjoule/mol) + quantum energy adjusted -114.784914028 (-.301368E+06 kjoule/mol) + quantum energy internal -114.773048559 (-.301337E+06 kjoule/mol) + Bq-nuclear energy 0.150367386 (0.394790E+03 kjoule/mol) + Bq-electron energy -0.162232854 (-.425942E+03 kjoule/mol) + classical energy 0.699256312 (0.183590E+04 kjoule/mol) + total qmmm energy -114.085657716 (-.299532E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -114.08496609 -2.3D-03 0.03191 0.01007 0.04343 0.09958 20.8 +@ 1 -114.08565772 -3.8D-03 0.00678 0.00323 0.03446 0.11484 19.1 Total number of active Bq charges 41 @@ -2395,58 +2226,58 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ----------------- - Nuclear repulsion energy = 40.2813244599722 - Bq nuclear interaction energy = 0.149963847527098 + Nuclear repulsion energy = 40.4122740576383 + Bq nuclear interaction energy = 0.148978982720134 Caching 1-el integrals - Nuclear repulsion energy = 40.2813244599722 - Bq nuclear interaction energy = 0.149963847527098 - Nuclear repulsion energy = 40.2813244599722 - Bq nuclear interaction energy = 0.149963847527098 - Time after variat. SCF: 17.5 - Time prior to 1st pass: 17.5 - Nuclear repulsion energy = 40.2813244599722 - Bq nuclear interaction energy = 0.149963847527098 - Nuclear repulsion energy = 40.2813244599722 - Bq nuclear interaction energy = 0.149963847527098 - Nuclear repulsion energy = 40.2813244599722 - Bq nuclear interaction energy = 0.149963847527098 - Nuclear repulsion energy = 40.2813244599722 - Bq nuclear interaction energy = 0.149963847527098 - Nuclear repulsion energy = 40.2813244599722 - Bq nuclear interaction energy = 0.149963847527098 - Nuclear repulsion energy = 40.2813244599722 - Bq nuclear interaction energy = 0.149963847527098 + Nuclear repulsion energy = 40.4122740576383 + Bq nuclear interaction energy = 0.148978982720134 + Nuclear repulsion energy = 40.4122740576383 + Bq nuclear interaction energy = 0.148978982720134 + Time after variat. SCF: 17.7 + Time prior to 1st pass: 17.7 + Nuclear repulsion energy = 40.4122740576383 + Bq nuclear interaction energy = 0.148978982720134 + Nuclear repulsion energy = 40.4122740576383 + Bq nuclear interaction energy = 0.148978982720134 + Nuclear repulsion energy = 40.4122740576383 + Bq nuclear interaction energy = 0.148978982720134 + Nuclear repulsion energy = 40.4122740576383 + Bq nuclear interaction energy = 0.148978982720134 + Nuclear repulsion energy = 40.4122740576383 + Bq nuclear interaction energy = 0.148978982720134 + Nuclear repulsion energy = 40.4122740576383 + Bq nuclear interaction energy = 0.148978982720134 - Total DFT energy = -114.786004076245 - One electron energy = -237.097780966510 - Coulomb energy = 96.389109521408 - Exchange-Corr. energy = -14.508620938642 - Nuclear repulsion energy = 40.431288307499 + Total DFT energy = -114.785055372782 + One electron energy = -237.332412126548 + Coulomb energy = 96.507466987174 + Exchange-Corr. energy = -14.521363273767 + Nuclear repulsion energy = 40.561253040358 - Numeric. integr. density = 18.000002150186 + Numeric. integr. density = 18.000001494261 - Total iterative time = 0.8s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.2813244599722 - Bq nuclear interaction energy = 0.149963847527098 - Bq nuclear interaction energy = 0.149963847527098 + Nuclear repulsion energy = 40.4122740576383 + Bq nuclear interaction energy = 0.148978982720134 + Bq nuclear interaction energy = 0.148978982720134 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.786004076 (-.301371E+06 kjoule/mol) - quantum energy adjusted -114.786004076 (-.301371E+06 kjoule/mol) - quantum energy internal -114.772898556 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.149963848 (0.393730E+03 kjoule/mol) - Bq-electron energy -0.163069368 (-.428139E+03 kjoule/mol) - classical energy 0.700417585 (0.183895E+04 kjoule/mol) - total qmmm energy -114.085586492 (-.299532E+06 kjoule/mol) + quantum energy -114.785055373 (-.301368E+06 kjoule/mol) + quantum energy adjusted -114.785055373 (-.301368E+06 kjoule/mol) + quantum energy internal -114.773057839 (-.301337E+06 kjoule/mol) + Bq-nuclear energy 0.148978983 (0.391144E+03 kjoule/mol) + Bq-electron energy -0.160976516 (-.422644E+03 kjoule/mol) + classical energy 0.699156255 (0.183563E+04 kjoule/mol) + total qmmm energy -114.085899118 (-.299533E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-8.2D-04 hess= 2.0D-04 energy= -114.085586 mode=downhill - new step= 2.07 predicted energy= -114.085813 + step= 1.00 grad=-3.7D-04 hess= 1.3D-04 energy= -114.085899 mode=downhill + new step= 1.47 predicted energy= -114.085926 -------- Step 2 @@ -2460,12 +2291,12 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.92859443 1.64933934 -0.10844275 - 2 H 1.0000 1.89468656 1.11465124 -0.18663768 - 3 H 1.0000 0.77647810 2.15929250 -1.10831080 - 4 O 8.0000 1.07153904 2.58184226 0.91431323 - 5 H 1.0000 0.18896518 3.00497036 1.06720588 - 6 C -0.0249 -0.18148636 0.59529503 0.14496450 + 1 C 6.0000 0.89005310 1.71645432 -0.10480052 + 2 H 1.0000 1.88740615 1.23496799 -0.12694978 + 3 H 1.0000 0.73698375 2.14757116 -1.11311738 + 4 O 8.0000 0.92732587 2.68772095 0.90239173 + 5 H 1.0000 0.01465099 2.99979093 1.05754955 + 6 C -0.0249 -0.15496663 0.61385901 0.14465774 Atomic Mass ----------- @@ -2475,13 +2306,13 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.5617485145 + Effective nuclear repulsion energy (a.u.) 34.5550507873 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 32.1414569289 69.5700079040 12.1556569688 + 29.1052291214 72.1261894049 12.1022040954 Total number of active Bq charges 41 frozen_density,esp T T @@ -2491,56 +2322,54 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ----------------- - Nuclear repulsion energy = 40.3892967927070 - Bq nuclear interaction energy = 0.150218628691224 + Nuclear repulsion energy = 40.4248890397517 + Bq nuclear interaction energy = 0.148333144430920 Caching 1-el integrals - Nuclear repulsion energy = 40.3892967927070 - Bq nuclear interaction energy = 0.150218628691224 - Nuclear repulsion energy = 40.3892967927070 - Bq nuclear interaction energy = 0.150218628691224 - Time after variat. SCF: 18.3 - Time prior to 1st pass: 18.3 - Nuclear repulsion energy = 40.3892967927070 - Bq nuclear interaction energy = 0.150218628691224 - Nuclear repulsion energy = 40.3892967927070 - Bq nuclear interaction energy = 0.150218628691224 - Nuclear repulsion energy = 40.3892967927070 - Bq nuclear interaction energy = 0.150218628691224 - Nuclear repulsion energy = 40.3892967927070 - Bq nuclear interaction energy = 0.150218628691224 - Nuclear repulsion energy = 40.3892967927070 - Bq nuclear interaction energy = 0.150218628691224 - Nuclear repulsion energy = 40.3892967927070 - Bq nuclear interaction energy = 0.150218628691224 + Nuclear repulsion energy = 40.4248890397517 + Bq nuclear interaction energy = 0.148333144430920 + Nuclear repulsion energy = 40.4248890397517 + Bq nuclear interaction energy = 0.148333144430920 + Time after variat. SCF: 18.6 + Time prior to 1st pass: 18.6 + Nuclear repulsion energy = 40.4248890397517 + Bq nuclear interaction energy = 0.148333144430920 + Nuclear repulsion energy = 40.4248890397517 + Bq nuclear interaction energy = 0.148333144430920 + Nuclear repulsion energy = 40.4248890397517 + Bq nuclear interaction energy = 0.148333144430920 + Nuclear repulsion energy = 40.4248890397517 + Bq nuclear interaction energy = 0.148333144430920 + Nuclear repulsion energy = 40.4248890397517 + Bq nuclear interaction energy = 0.148333144430920 - Total DFT energy = -114.785831400869 - One electron energy = -237.306252670625 - Coulomb energy = 96.490429918601 - Exchange-Corr. energy = -14.509524070243 - Nuclear repulsion energy = 40.539515421398 + Total DFT energy = -114.785096445222 + One electron energy = -237.355671745298 + Coulomb energy = 96.519083997175 + Exchange-Corr. energy = -14.521730881281 + Nuclear repulsion energy = 40.573222184183 - Numeric. integr. density = 18.000001479284 + Numeric. integr. density = 18.000001629767 - Total iterative time = 0.8s + Total iterative time = 0.7s - Nuclear repulsion energy = 40.3892967927070 - Bq nuclear interaction energy = 0.150218628691224 + Nuclear repulsion energy = 40.4248890397517 + Bq nuclear interaction energy = 0.148333144430920 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.754789 3.116799 -0.204927 -0.011421 -0.013788 0.021696 - 2 H 3.580438 2.106385 -0.352694 0.003171 0.001841 0.002121 - 3 H 1.467331 4.080471 -2.094404 -0.001239 0.008687 -0.007510 - 4 O 2.024915 4.878974 1.727801 0.012090 -0.006237 -0.016712 - 5 H 0.357092 5.678571 2.016727 -0.012090 0.004756 0.000910 - 6 H_L 0.267485 1.704574 0.134592 0.022684 0.023246 -0.010075 + 1 C 1.681956 3.243628 -0.198044 -0.013962 -0.010762 0.005993 + 2 H 3.566680 2.333751 -0.239900 0.003138 0.000848 0.001744 + 3 H 1.392697 4.058321 -2.103487 -0.001009 -0.001038 0.003516 + 4 O 1.752392 5.079056 1.705273 0.001182 0.001084 -0.008108 + 5 H 0.027686 5.668783 1.998479 -0.001746 -0.000156 -0.000934 + 6 H_L 0.281823 1.766354 0.136184 0.024720 0.029458 -0.011681 - Bq nuclear interaction energy = 0.150218628691224 + Bq nuclear interaction energy = 0.148333144430920 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -2549,29 +2378,6 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.8000224 Y = 3.9612552 Z = 0.6831706 - - Dipole moment 0.6017088929 A.U. - DMX -0.5012129526 DMXEFC 0.0000000000 - DMY -0.0352029594 DMYEFC 0.0000000000 - DMZ -0.3310587858 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6017088929 A.U. - - Dipole moment 1.5294030134 Debye(s) - DMX -1.2739658812 DMXEFC 0.0000000000 - DMY -0.0894776740 DMYEFC 0.0000000000 - DMZ -0.8414738598 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5294030134 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -2584,19 +2390,19 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.785831401 (-.301370E+06 kjoule/mol) - quantum energy adjusted -114.785831401 (-.301370E+06 kjoule/mol) - quantum energy internal -114.772514175 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.150218629 (0.394399E+03 kjoule/mol) - Bq-electron energy -0.163535855 (-.429363E+03 kjoule/mol) - classical energy 0.700014923 (0.183789E+04 kjoule/mol) - total qmmm energy -114.085816478 (-.299532E+06 kjoule/mol) + quantum energy -114.785096445 (-.301368E+06 kjoule/mol) + quantum energy adjusted -114.785096445 (-.301368E+06 kjoule/mol) + quantum energy internal -114.773038164 (-.301337E+06 kjoule/mol) + Bq-nuclear energy 0.148333144 (0.389449E+03 kjoule/mol) + Bq-electron energy -0.160391426 (-.421108E+03 kjoule/mol) + classical energy 0.699170170 (0.183567E+04 kjoule/mol) + total qmmm energy -114.085926275 (-.299533E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -114.08581648 -8.5D-04 0.02225 0.00932 0.04829 0.11440 23.4 +@ 2 -114.08592628 -2.7D-04 0.00723 0.00326 0.01001 0.01724 21.6 Total number of active Bq charges 41 @@ -2607,60 +2413,58 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ----------------- - Nuclear repulsion energy = 40.4323819887220 - Bq nuclear interaction energy = 0.150613644940696 + Nuclear repulsion energy = 40.4168182772560 + Bq nuclear interaction energy = 0.146070396035725 Caching 1-el integrals - Nuclear repulsion energy = 40.4323819887220 - Bq nuclear interaction energy = 0.150613644940696 - Nuclear repulsion energy = 40.4323819887220 - Bq nuclear interaction energy = 0.150613644940696 - Time after variat. SCF: 19.7 - Time prior to 1st pass: 19.7 - Nuclear repulsion energy = 40.4323819887220 - Bq nuclear interaction energy = 0.150613644940696 - Nuclear repulsion energy = 40.4323819887220 - Bq nuclear interaction energy = 0.150613644940696 - Nuclear repulsion energy = 40.4323819887220 - Bq nuclear interaction energy = 0.150613644940696 - Nuclear repulsion energy = 40.4323819887220 - Bq nuclear interaction energy = 0.150613644940696 - Nuclear repulsion energy = 40.4323819887220 - Bq nuclear interaction energy = 0.150613644940696 - Nuclear repulsion energy = 40.4323819887220 - Bq nuclear interaction energy = 0.150613644940696 - Nuclear repulsion energy = 40.4323819887220 - Bq nuclear interaction energy = 0.150613644940696 + Nuclear repulsion energy = 40.4168182772560 + Bq nuclear interaction energy = 0.146070396035725 + Nuclear repulsion energy = 40.4168182772560 + Bq nuclear interaction energy = 0.146070396035725 + Time after variat. SCF: 20.0 + Time prior to 1st pass: 20.0 + Nuclear repulsion energy = 40.4168182772560 + Bq nuclear interaction energy = 0.146070396035725 + Nuclear repulsion energy = 40.4168182772560 + Bq nuclear interaction energy = 0.146070396035725 + Nuclear repulsion energy = 40.4168182772560 + Bq nuclear interaction energy = 0.146070396035725 + Nuclear repulsion energy = 40.4168182772560 + Bq nuclear interaction energy = 0.146070396035725 + Nuclear repulsion energy = 40.4168182772560 + Bq nuclear interaction energy = 0.146070396035725 + Nuclear repulsion energy = 40.4168182772560 + Bq nuclear interaction energy = 0.146070396035725 - Total DFT energy = -114.786530053341 - One electron energy = -237.384161021050 - Coulomb energy = 96.530901152253 - Exchange-Corr. energy = -14.516265818207 - Nuclear repulsion energy = 40.582995633663 + Total DFT energy = -114.785150333634 + One electron energy = -237.335881794002 + Coulomb energy = 96.509007243269 + Exchange-Corr. energy = -14.521164456193 + Nuclear repulsion energy = 40.562888673292 - Numeric. integr. density = 17.999999530049 + Numeric. integr. density = 18.000001628926 Total iterative time = 0.9s - Nuclear repulsion energy = 40.4323819887220 - Bq nuclear interaction energy = 0.150613644940696 - Bq nuclear interaction energy = 0.150613644940696 + Nuclear repulsion energy = 40.4168182772560 + Bq nuclear interaction energy = 0.146070396035725 + Bq nuclear interaction energy = 0.146070396035725 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.786530053 (-.301372E+06 kjoule/mol) - quantum energy adjusted -114.786530053 (-.301372E+06 kjoule/mol) - quantum energy internal -114.772632145 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.150613645 (0.395436E+03 kjoule/mol) - Bq-electron energy -0.164511554 (-.431925E+03 kjoule/mol) - classical energy 0.699673439 (0.183699E+04 kjoule/mol) - total qmmm energy -114.086856614 (-.299535E+06 kjoule/mol) + quantum energy -114.785150334 (-.301368E+06 kjoule/mol) + quantum energy adjusted -114.785150334 (-.301368E+06 kjoule/mol) + quantum energy internal -114.773013479 (-.301337E+06 kjoule/mol) + Bq-nuclear energy 0.146070396 (0.383508E+03 kjoule/mol) + Bq-electron energy -0.158207251 (-.415373E+03 kjoule/mol) + classical energy 0.698910741 (0.183499E+04 kjoule/mol) + total qmmm energy -114.086239592 (-.299533E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-1.3D-03 hess= 2.4D-04 energy= -114.086857 mode=downhill - new step= 2.68 predicted energy= -114.087530 + step= 1.00 grad=-3.8D-04 hess= 6.7D-05 energy= -114.086240 mode=downhill + new step= 2.85 predicted energy= -114.086467 -------- Step 3 @@ -2674,12 +2478,12 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.95689921 1.63890687 -0.11966641 - 2 H 1.0000 1.89237959 1.09757425 -0.25149231 - 3 H 1.0000 0.80467580 2.17090393 -1.10070559 - 4 O 8.0000 1.16674542 2.52675022 0.94476909 - 5 H 1.0000 0.32613692 2.98863575 1.08815686 - 6 C -0.0249 -0.15341886 0.61001287 0.14044467 + 1 C 6.0000 0.90746447 1.72150814 -0.10899721 + 2 H 1.0000 1.88614360 1.23412276 -0.15083096 + 3 H 1.0000 0.76622616 2.15821661 -1.13178434 + 4 O 8.0000 0.95971655 2.70230684 0.88881553 + 5 H 1.0000 0.04611031 2.99852250 1.06334015 + 6 C -0.0249 -0.14705066 0.62005624 0.14077443 Atomic Mass ----------- @@ -2689,13 +2493,13 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.6019685100 + Effective nuclear repulsion energy (a.u.) 34.5530741917 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 34.2085210999 68.5769611238 12.4204434385 + 29.9042727962 72.4198292562 11.7800993255 Total number of active Bq charges 41 frozen_density,esp T T @@ -2705,58 +2509,56 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ----------------- - Nuclear repulsion energy = 40.4681023870493 - Bq nuclear interaction energy = 0.151744872708514 + Nuclear repulsion energy = 40.3994307034719 + Bq nuclear interaction energy = 0.141838348067528 Caching 1-el integrals - Nuclear repulsion energy = 40.4681023870493 - Bq nuclear interaction energy = 0.151744872708514 - Nuclear repulsion energy = 40.4681023870493 - Bq nuclear interaction energy = 0.151744872708514 - Time after variat. SCF: 20.7 - Time prior to 1st pass: 20.7 - Nuclear repulsion energy = 40.4681023870493 - Bq nuclear interaction energy = 0.151744872708514 - Nuclear repulsion energy = 40.4681023870493 - Bq nuclear interaction energy = 0.151744872708514 - Nuclear repulsion energy = 40.4681023870493 - Bq nuclear interaction energy = 0.151744872708514 - Nuclear repulsion energy = 40.4681023870493 - Bq nuclear interaction energy = 0.151744872708514 - Nuclear repulsion energy = 40.4681023870493 - Bq nuclear interaction energy = 0.151744872708514 - Nuclear repulsion energy = 40.4681023870493 - Bq nuclear interaction energy = 0.151744872708514 - Nuclear repulsion energy = 40.4681023870493 - Bq nuclear interaction energy = 0.151744872708514 + Nuclear repulsion energy = 40.3994307034719 + Bq nuclear interaction energy = 0.141838348067528 + Nuclear repulsion energy = 40.3994307034719 + Bq nuclear interaction energy = 0.141838348067528 + Time after variat. SCF: 20.9 + Time prior to 1st pass: 20.9 + Nuclear repulsion energy = 40.3994307034719 + Bq nuclear interaction energy = 0.141838348067528 + Nuclear repulsion energy = 40.3994307034719 + Bq nuclear interaction energy = 0.141838348067528 + Nuclear repulsion energy = 40.3994307034719 + Bq nuclear interaction energy = 0.141838348067528 + Nuclear repulsion energy = 40.3994307034719 + Bq nuclear interaction energy = 0.141838348067528 + Nuclear repulsion energy = 40.3994307034719 + Bq nuclear interaction energy = 0.141838348067528 + Nuclear repulsion energy = 40.3994307034719 + Bq nuclear interaction energy = 0.141838348067528 - Total DFT energy = -114.787114062669 - One electron energy = -237.444419846395 - Coulomb energy = 96.563442258163 - Exchange-Corr. energy = -14.525983734196 - Nuclear repulsion energy = 40.619847259758 + Total DFT energy = -114.785034152837 + One electron energy = -237.294859971949 + Coulomb energy = 96.488589840330 + Exchange-Corr. energy = -14.520033072758 + Nuclear repulsion energy = 40.541269051539 - Numeric. integr. density = 17.999999517894 + Numeric. integr. density = 17.999999833742 Total iterative time = 0.9s - Nuclear repulsion energy = 40.4681023870493 - Bq nuclear interaction energy = 0.151744872708514 + Nuclear repulsion energy = 40.3994307034719 + Bq nuclear interaction energy = 0.141838348067528 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.808277 3.097085 -0.226137 -0.012960 -0.021729 0.015331 - 2 H 3.576079 2.074115 -0.475252 -0.006756 0.008594 0.002305 - 3 H 1.520617 4.102414 -2.080032 0.001343 0.004464 -0.006592 - 4 O 2.204829 4.774866 1.785355 -0.000818 0.005311 -0.006122 - 5 H 0.616309 5.647703 2.056318 0.004252 -0.004828 -0.003507 - 6 H_L 0.320656 1.718557 0.122364 0.029154 0.026960 -0.011075 + 1 C 1.714859 3.253179 -0.205975 -0.005852 -0.016123 0.014962 + 2 H 3.564295 2.332154 -0.285029 -0.005177 0.004337 -0.000177 + 3 H 1.447957 4.078438 -2.138762 0.000166 0.002295 -0.003605 + 4 O 1.813601 5.106619 1.679618 0.001096 0.003409 -0.008143 + 5 H 0.087136 5.666386 2.009422 -0.001152 -0.000821 -0.001129 + 6 H_L 0.302003 1.777436 0.128673 0.023505 0.026061 -0.011456 - Bq nuclear interaction energy = 0.151744872708514 + Bq nuclear interaction energy = 0.141838348067528 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -2765,29 +2567,6 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.9178865 Y = 3.9069012 Z = 0.6971898 - - Dipole moment 0.6234758111 A.U. - DMX -0.4999036323 DMXEFC 0.0000000000 - DMY -0.0041712111 DMYEFC 0.0000000000 - DMZ -0.3725601245 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6234758111 A.U. - - Dipole moment 1.5847294189 Debye(s) - DMX -1.2706378958 DMXEFC 0.0000000000 - DMY -0.0106022412 DMYEFC 0.0000000000 - DMZ -0.9469605383 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5847294189 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -2800,19 +2579,19 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.787114063 (-.301374E+06 kjoule/mol) - quantum energy adjusted -114.787114063 (-.301374E+06 kjoule/mol) - quantum energy internal -114.772251391 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.151744873 (0.398406E+03 kjoule/mol) - Bq-electron energy -0.166607544 (-.437428E+03 kjoule/mol) - classical energy 0.699560866 (0.183670E+04 kjoule/mol) - total qmmm energy -114.087553197 (-.299537E+06 kjoule/mol) + quantum energy -114.785034153 (-.301368E+06 kjoule/mol) + quantum energy adjusted -114.785034153 (-.301368E+06 kjoule/mol) + quantum energy internal -114.772761082 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.141838348 (0.372397E+03 kjoule/mol) + Bq-electron energy -0.154111419 (-.404620E+03 kjoule/mol) + classical energy 0.698562603 (0.183408E+04 kjoule/mol) + total qmmm energy -114.086471549 (-.299534E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -114.08755320 -1.7D-03 0.01762 0.00621 0.08919 0.25922 26.3 +@ 3 -114.08647155 -5.5D-04 0.00716 0.00325 0.03093 0.06121 24.3 Total number of active Bq charges 41 @@ -2823,60 +2602,58 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ----------------- - Nuclear repulsion energy = 40.3399035286044 - Bq nuclear interaction energy = 0.154275244338264 + Nuclear repulsion energy = 40.3128312334921 + Bq nuclear interaction energy = 0.139544308103382 Caching 1-el integrals - Nuclear repulsion energy = 40.3399035286044 - Bq nuclear interaction energy = 0.154275244338264 - Nuclear repulsion energy = 40.3399035286044 - Bq nuclear interaction energy = 0.154275244338264 - Time after variat. SCF: 22.3 - Time prior to 1st pass: 22.3 - Nuclear repulsion energy = 40.3399035286044 - Bq nuclear interaction energy = 0.154275244338264 - Nuclear repulsion energy = 40.3399035286044 - Bq nuclear interaction energy = 0.154275244338264 - Nuclear repulsion energy = 40.3399035286044 - Bq nuclear interaction energy = 0.154275244338264 - Nuclear repulsion energy = 40.3399035286044 - Bq nuclear interaction energy = 0.154275244338264 - Nuclear repulsion energy = 40.3399035286044 - Bq nuclear interaction energy = 0.154275244338264 - Nuclear repulsion energy = 40.3399035286044 - Bq nuclear interaction energy = 0.154275244338264 - Nuclear repulsion energy = 40.3399035286044 - Bq nuclear interaction energy = 0.154275244338264 + Nuclear repulsion energy = 40.3128312334921 + Bq nuclear interaction energy = 0.139544308103382 + Nuclear repulsion energy = 40.3128312334921 + Bq nuclear interaction energy = 0.139544308103382 + Time after variat. SCF: 22.4 + Time prior to 1st pass: 22.4 + Nuclear repulsion energy = 40.3128312334921 + Bq nuclear interaction energy = 0.139544308103382 + Nuclear repulsion energy = 40.3128312334921 + Bq nuclear interaction energy = 0.139544308103382 + Nuclear repulsion energy = 40.3128312334921 + Bq nuclear interaction energy = 0.139544308103382 + Nuclear repulsion energy = 40.3128312334921 + Bq nuclear interaction energy = 0.139544308103382 + Nuclear repulsion energy = 40.3128312334921 + Bq nuclear interaction energy = 0.139544308103382 + Nuclear repulsion energy = 40.3128312334921 + Bq nuclear interaction energy = 0.139544308103382 - Total DFT energy = -114.787935659078 - One electron energy = -237.207453473984 - Coulomb energy = 96.443503426753 - Exchange-Corr. energy = -14.518164384790 - Nuclear repulsion energy = 40.494178772943 + Total DFT energy = -114.785117796885 + One electron energy = -237.127870306055 + Coulomb energy = 96.407146112178 + Exchange-Corr. energy = -14.516769144604 + Nuclear repulsion energy = 40.452375541595 - Numeric. integr. density = 17.999997061494 + Numeric. integr. density = 17.999998261981 Total iterative time = 0.9s - Nuclear repulsion energy = 40.3399035286044 - Bq nuclear interaction energy = 0.154275244338264 - Bq nuclear interaction energy = 0.154275244338264 + Nuclear repulsion energy = 40.3128312334921 + Bq nuclear interaction energy = 0.139544308103382 + Bq nuclear interaction energy = 0.139544308103382 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.787935659 (-.301376E+06 kjoule/mol) - quantum energy adjusted -114.787935659 (-.301376E+06 kjoule/mol) - quantum energy internal -114.772418555 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.154275244 (0.405050E+03 kjoule/mol) - Bq-electron energy -0.169792349 (-.445790E+03 kjoule/mol) - classical energy 0.699913121 (0.183762E+04 kjoule/mol) - total qmmm energy -114.088022538 (-.299538E+06 kjoule/mol) + quantum energy -114.785117797 (-.301368E+06 kjoule/mol) + quantum energy adjusted -114.785117797 (-.301368E+06 kjoule/mol) + quantum energy internal -114.772756011 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.139544308 (0.366374E+03 kjoule/mol) + Bq-electron energy -0.151906094 (-.398829E+03 kjoule/mol) + classical energy 0.698418553 (0.183370E+04 kjoule/mol) + total qmmm energy -114.086699244 (-.299535E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-8.2D-04 hess= 3.5D-04 energy= -114.088023 mode=downhill - new step= 1.18 predicted energy= -114.088033 + step= 1.00 grad=-3.9D-04 hess= 1.7D-04 energy= -114.086699 mode=downhill + new step= 1.19 predicted energy= -114.086705 -------- Step 4 @@ -2890,12 +2667,12 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.97036585 1.63391612 -0.12848940 - 2 H 1.0000 1.89832003 1.05392171 -0.29048035 - 3 H 1.0000 0.80723790 2.19104593 -1.08759667 - 4 O 8.0000 1.22587724 2.48604939 0.96182593 - 5 H 1.0000 0.39917589 2.98911203 1.10318954 - 6 C -0.0249 -0.14732536 0.62042200 0.13685670 + 1 C 6.0000 0.91204169 1.72544005 -0.12073097 + 2 H 1.0000 1.89496916 1.23156125 -0.16339569 + 3 H 1.0000 0.78135994 2.16150184 -1.13519428 + 4 O 8.0000 0.97873433 2.70821647 0.88300864 + 5 H 1.0000 0.06457029 2.99912366 1.06753825 + 6 C -0.0249 -0.15008449 0.62550822 0.13529991 Atomic Mass ----------- @@ -2905,13 +2682,13 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.4379541761 + Effective nuclear repulsion energy (a.u.) 34.4706001300 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 35.4089583919 67.8610485359 12.5579394016 + 30.3239817990 72.5559985033 11.5372733259 Total number of active Bq charges 41 frozen_density,esp T T @@ -2921,56 +2698,54 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ----------------- - Nuclear repulsion energy = 40.3128053628265 - Bq nuclear interaction energy = 0.154750410172951 + Nuclear repulsion energy = 40.2966096696651 + Bq nuclear interaction energy = 0.139113957024069 Caching 1-el integrals - Nuclear repulsion energy = 40.3128053628265 - Bq nuclear interaction energy = 0.154750410172951 - Nuclear repulsion energy = 40.3128053628265 - Bq nuclear interaction energy = 0.154750410172951 + Nuclear repulsion energy = 40.2966096696651 + Bq nuclear interaction energy = 0.139113957024069 + Nuclear repulsion energy = 40.2966096696651 + Bq nuclear interaction energy = 0.139113957024069 Time after variat. SCF: 23.3 Time prior to 1st pass: 23.3 - Nuclear repulsion energy = 40.3128053628265 - Bq nuclear interaction energy = 0.154750410172951 - Nuclear repulsion energy = 40.3128053628265 - Bq nuclear interaction energy = 0.154750410172951 - Nuclear repulsion energy = 40.3128053628265 - Bq nuclear interaction energy = 0.154750410172951 - Nuclear repulsion energy = 40.3128053628265 - Bq nuclear interaction energy = 0.154750410172951 - Nuclear repulsion energy = 40.3128053628265 - Bq nuclear interaction energy = 0.154750410172951 - Nuclear repulsion energy = 40.3128053628265 - Bq nuclear interaction energy = 0.154750410172951 + Nuclear repulsion energy = 40.2966096696651 + Bq nuclear interaction energy = 0.139113957024069 + Nuclear repulsion energy = 40.2966096696651 + Bq nuclear interaction energy = 0.139113957024069 + Nuclear repulsion energy = 40.2966096696651 + Bq nuclear interaction energy = 0.139113957024069 + Nuclear repulsion energy = 40.2966096696651 + Bq nuclear interaction energy = 0.139113957024069 + Nuclear repulsion energy = 40.2966096696651 + Bq nuclear interaction energy = 0.139113957024069 - Total DFT energy = -114.788028128780 - One electron energy = -237.156566219432 - Coulomb energy = 96.417505438109 - Exchange-Corr. energy = -14.516523120457 - Nuclear repulsion energy = 40.467555772999 + Total DFT energy = -114.785114370848 + One electron energy = -237.096746845140 + Coulomb energy = 96.392071009443 + Exchange-Corr. energy = -14.516162161841 + Nuclear repulsion energy = 40.435723626689 - Numeric. integr. density = 17.999996852987 + Numeric. integr. density = 17.999997997170 - Total iterative time = 0.8s + Total iterative time = 0.7s - Nuclear repulsion energy = 40.3128053628265 - Bq nuclear interaction energy = 0.154750410172951 + Nuclear repulsion energy = 40.2966096696651 + Bq nuclear interaction energy = 0.139113957024069 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.833726 3.087654 -0.242810 -0.024424 -0.014816 0.011410 - 2 H 3.587305 1.991623 -0.548928 0.002109 0.001566 0.001633 - 3 H 1.525458 4.140476 -2.055260 0.000690 0.003224 -0.004795 - 4 O 2.316572 4.697952 1.817587 0.006585 0.003103 -0.003496 - 5 H 0.754333 5.648603 2.084726 -0.002329 -0.001488 -0.003031 - 6 H_L 0.336225 1.729758 0.112705 0.031974 0.027166 -0.011306 + 1 C 1.723509 3.260609 -0.228148 -0.010995 -0.012939 0.007759 + 2 H 3.580972 2.327313 -0.308773 -0.001117 0.003060 -0.000453 + 3 H 1.476556 4.084646 -2.145206 0.001735 0.000148 0.000584 + 4 O 1.849540 5.117787 1.668644 0.002859 0.006007 -0.005400 + 5 H 0.122020 5.667522 2.017355 -0.001661 -0.001017 -0.001161 + 6 H_L 0.300456 1.786903 0.114886 0.021775 0.023649 -0.010957 - Bq nuclear interaction energy = 0.154750410172951 + Bq nuclear interaction energy = 0.139113957024069 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -2979,29 +2754,6 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.9854584 Y = 3.8677778 Z = 0.7042825 - - Dipole moment 0.6392156496 A.U. - DMX -0.5043299729 DMXEFC 0.0000000000 - DMY 0.0270829041 DMYEFC 0.0000000000 - DMZ -0.3918091900 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6392156496 A.U. - - Dipole moment 1.6247364003 Debye(s) - DMX -1.2818886166 DMXEFC 0.0000000000 - DMY 0.0688383961 DMYEFC 0.0000000000 - DMZ -0.9958871524 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6247364003 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -3014,19 +2766,19 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.788028129 (-.301376E+06 kjoule/mol) - quantum energy adjusted -114.788028129 (-.301376E+06 kjoule/mol) - quantum energy internal -114.772398985 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.154750410 (0.406297E+03 kjoule/mol) - Bq-electron energy -0.170379554 (-.447332E+03 kjoule/mol) - classical energy 0.699999859 (0.183785E+04 kjoule/mol) - total qmmm energy -114.088028270 (-.299538E+06 kjoule/mol) + quantum energy -114.785114371 (-.301368E+06 kjoule/mol) + quantum energy adjusted -114.785114371 (-.301368E+06 kjoule/mol) + quantum energy internal -114.772736961 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.139113957 (0.365244E+03 kjoule/mol) + Bq-electron energy -0.151491367 (-.397741E+03 kjoule/mol) + classical energy 0.698409287 (0.183367E+04 kjoule/mol) + total qmmm energy -114.086705084 (-.299535E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -114.08802827 -4.8D-04 0.01735 0.00618 0.05544 0.13802 29.1 +@ 4 -114.08670508 -2.3D-04 0.00307 0.00145 0.01740 0.03594 26.8 Total number of active Bq charges 41 @@ -3037,58 +2789,56 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ----------------- - Nuclear repulsion energy = 40.3909597576092 - Bq nuclear interaction energy = 0.152411934123346 + Nuclear repulsion energy = 40.3105853055255 + Bq nuclear interaction energy = 0.138484279284674 Caching 1-el integrals - Nuclear repulsion energy = 40.3909597576092 - Bq nuclear interaction energy = 0.152411934123346 - Nuclear repulsion energy = 40.3909597576092 - Bq nuclear interaction energy = 0.152411934123346 + Nuclear repulsion energy = 40.3105853055255 + Bq nuclear interaction energy = 0.138484279284674 + Nuclear repulsion energy = 40.3105853055255 + Bq nuclear interaction energy = 0.138484279284674 Time after variat. SCF: 24.7 Time prior to 1st pass: 24.7 - Nuclear repulsion energy = 40.3909597576092 - Bq nuclear interaction energy = 0.152411934123346 - Nuclear repulsion energy = 40.3909597576092 - Bq nuclear interaction energy = 0.152411934123346 - Nuclear repulsion energy = 40.3909597576092 - Bq nuclear interaction energy = 0.152411934123346 - Nuclear repulsion energy = 40.3909597576092 - Bq nuclear interaction energy = 0.152411934123346 - Nuclear repulsion energy = 40.3909597576092 - Bq nuclear interaction energy = 0.152411934123346 - Nuclear repulsion energy = 40.3909597576092 - Bq nuclear interaction energy = 0.152411934123346 + Nuclear repulsion energy = 40.3105853055255 + Bq nuclear interaction energy = 0.138484279284674 + Nuclear repulsion energy = 40.3105853055255 + Bq nuclear interaction energy = 0.138484279284674 + Nuclear repulsion energy = 40.3105853055255 + Bq nuclear interaction energy = 0.138484279284674 + Nuclear repulsion energy = 40.3105853055255 + Bq nuclear interaction energy = 0.138484279284674 + Nuclear repulsion energy = 40.3105853055255 + Bq nuclear interaction energy = 0.138484279284674 - Total DFT energy = -114.788036760250 - One electron energy = -237.305345795001 - Coulomb energy = 96.495505105157 - Exchange-Corr. energy = -14.521567762139 - Nuclear repulsion energy = 40.543371691732 + Total DFT energy = -114.785168570809 + One electron energy = -237.125674473055 + Coulomb energy = 96.407573732955 + Exchange-Corr. energy = -14.516137415520 + Nuclear repulsion energy = 40.449069584810 - Numeric. integr. density = 17.999997926184 + Numeric. integr. density = 17.999998160184 - Total iterative time = 0.8s + Total iterative time = 0.7s - Nuclear repulsion energy = 40.3909597576092 - Bq nuclear interaction energy = 0.152411934123346 - Bq nuclear interaction energy = 0.152411934123346 + Nuclear repulsion energy = 40.3105853055255 + Bq nuclear interaction energy = 0.138484279284674 + Bq nuclear interaction energy = 0.138484279284674 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.788036760 (-.301376E+06 kjoule/mol) - quantum energy adjusted -114.788036760 (-.301376E+06 kjoule/mol) - quantum energy internal -114.772606032 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.152411934 (0.400158E+03 kjoule/mol) - Bq-electron energy -0.167842663 (-.440671E+03 kjoule/mol) - classical energy 0.699729072 (0.183714E+04 kjoule/mol) - total qmmm energy -114.088307688 (-.299539E+06 kjoule/mol) + quantum energy -114.785168571 (-.301368E+06 kjoule/mol) + quantum energy adjusted -114.785168571 (-.301368E+06 kjoule/mol) + quantum energy internal -114.772775278 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.138484279 (0.363590E+03 kjoule/mol) + Bq-electron energy -0.150877572 (-.396129E+03 kjoule/mol) + classical energy 0.698395644 (0.183364E+04 kjoule/mol) + total qmmm energy -114.086772927 (-.299535E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-4.1D-04 hess= 1.3D-04 energy= -114.088308 mode=downhill - new step= 1.58 predicted energy= -114.088351 + step= 1.00 grad=-7.7D-05 hess= 9.0D-06 energy= -114.086773 mode=restrict + new step= 4.00 predicted energy= -114.086869 -------- Step 5 @@ -3102,12 +2852,12 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.97422829 1.63853864 -0.12882523 - 2 H 1.0000 1.90179729 1.05970302 -0.29949298 - 3 H 1.0000 0.80008850 2.18715574 -1.07548964 - 4 O 8.0000 1.23057358 2.50361669 0.94416223 - 5 H 1.0000 0.40742805 2.99286581 1.12245772 - 6 C -0.0249 -0.14689810 0.62508760 0.13764143 + 1 C 6.0000 0.92523719 1.72361808 -0.12491456 + 2 H 1.0000 1.91386084 1.22880819 -0.17390497 + 3 H 1.0000 0.78645162 2.16649709 -1.13971119 + 4 O 8.0000 0.99483936 2.69842839 0.87709146 + 5 H 1.0000 0.08877368 3.00478744 1.07513962 + 6 C -0.0249 -0.14611274 0.62856447 0.13534998 Atomic Mass ----------- @@ -3117,13 +2867,13 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.5671985245 + Effective nuclear repulsion energy (a.u.) 34.5285238494 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 35.5323854698 68.1894872661 12.3293174481 + 30.8079426067 72.4021622850 11.3863503263 Total number of active Bq charges 41 frozen_density,esp T T @@ -3133,56 +2883,56 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ----------------- - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.151050348598256 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.136597523498983 Caching 1-el integrals - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.151050348598256 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.151050348598256 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.136597523498983 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.136597523498983 Time after variat. SCF: 25.5 Time prior to 1st pass: 25.5 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.151050348598256 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.151050348598256 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.151050348598256 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.151050348598256 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.151050348598256 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.151050348598256 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.136597523498983 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.136597523498983 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.136597523498983 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.136597523498983 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.136597523498983 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.136597523498983 - Total DFT energy = -114.787952855799 - One electron energy = -237.387510124520 - Coulomb energy = 96.538463018581 - Exchange-Corr. energy = -14.524326916479 - Nuclear repulsion energy = 40.585421166620 + Total DFT energy = -114.785255856172 + One electron energy = -237.205296000421 + Coulomb energy = 96.447070831812 + Exchange-Corr. energy = -14.515335636475 + Nuclear repulsion energy = 40.488304948912 - Numeric. integr. density = 17.999998325075 + Numeric. integr. density = 17.999999972019 - Total iterative time = 0.8s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.151050348598256 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.136597523498983 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.841025 3.096389 -0.243444 -0.021496 -0.011697 0.008841 - 2 H 3.593876 2.002548 -0.565960 0.002148 0.001229 0.000753 - 3 H 1.511948 4.133125 -2.032381 0.001516 0.000084 0.002598 - 4 O 2.325447 4.731150 1.784208 0.000601 0.004344 -0.008040 - 5 H 0.769927 5.655696 2.121138 0.001385 -0.002062 -0.001469 - 6 H_L 0.338922 1.738551 0.113572 0.030601 0.026742 -0.012226 + 1 C 1.748445 3.257166 -0.236054 -0.010471 -0.010380 0.011281 + 2 H 3.616673 2.322111 -0.328633 0.002464 0.001887 -0.000401 + 3 H 1.486178 4.094086 -2.153742 0.001104 0.001527 -0.001052 + 4 O 1.879974 5.099290 1.657463 0.000693 0.002438 -0.009399 + 5 H 0.167758 5.678225 2.031719 -0.001200 0.000068 0.000084 + 6 H_L 0.313033 1.789996 0.112652 0.020190 0.023201 -0.010099 - Bq nuclear interaction energy = 0.151050348598256 + Bq nuclear interaction energy = 0.136597523498983 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -3191,29 +2941,6 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.9924664 Y = 3.8865251 Z = 0.6916314 - - Dipole moment 0.6258382912 A.U. - DMX -0.5091206280 DMXEFC 0.0000000000 - DMY 0.0178396034 DMYEFC 0.0000000000 - DMZ -0.3635264797 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6258382912 A.U. - - Dipole moment 1.5907342899 Debye(s) - DMX -1.2940653393 DMXEFC 0.0000000000 - DMY 0.0453440918 DMYEFC 0.0000000000 - DMZ -0.9239991300 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5907342899 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -3226,19 +2953,19 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.787952856 (-.301376E+06 kjoule/mol) - quantum energy adjusted -114.787952856 (-.301376E+06 kjoule/mol) - quantum energy internal -114.772640022 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.151050349 (0.396583E+03 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.699598973 (0.183680E+04 kjoule/mol) - total qmmm energy -114.088353883 (-.299539E+06 kjoule/mol) + quantum energy -114.785255856 (-.301369E+06 kjoule/mol) + quantum energy adjusted -114.785255856 (-.301369E+06 kjoule/mol) + quantum energy internal -114.772821389 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.136597523 (0.358637E+03 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.698386106 (0.183361E+04 kjoule/mol) + total qmmm energy -114.086869750 (-.299535E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.08835388 -3.3D-04 0.01319 0.00512 0.01722 0.03641 31.8 +@ 5 -114.08686975 -1.6D-04 0.00454 0.00172 0.01907 0.04574 29.3 @@ -3249,7 +2976,7 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.08835388 -3.3D-04 0.01319 0.00512 0.01722 0.03641 31.8 +@ 5 -114.08686975 -1.6D-04 0.00454 0.00172 0.01907 0.04574 29.3 @@ -3261,12 +2988,12 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.97422829 1.63853864 -0.12882523 - 2 H 1.0000 1.90179729 1.05970302 -0.29949298 - 3 H 1.0000 0.80008850 2.18715574 -1.07548964 - 4 O 8.0000 1.23057358 2.50361669 0.94416223 - 5 H 1.0000 0.40742805 2.99286581 1.12245772 - 6 C -0.0249 -0.14689810 0.62508760 0.13764143 + 1 C 6.0000 0.92523719 1.72361808 -0.12491456 + 2 H 1.0000 1.91386084 1.22880819 -0.17390497 + 3 H 1.0000 0.78645162 2.16649709 -1.13971119 + 4 O 8.0000 0.99483936 2.69842839 0.87709146 + 5 H 1.0000 0.08877368 3.00478744 1.07513962 + 6 C -0.0249 -0.14611274 0.62856447 0.13534998 Atomic Mass ----------- @@ -3276,24 +3003,24 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.5671985245 + Effective nuclear repulsion energy (a.u.) 34.5285238494 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 35.5323854698 68.1894872661 12.3293174481 + 30.8079426067 72.4021622850 11.3863503263 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 C | 2.09117 | 1.10660 - 3 H | 1 C | 2.09366 | 1.10792 - 4 O | 1 C | 2.64924 | 1.40192 - 5 H | 4 O | 1.84064 | 0.97402 - 6 C | 1 C | 2.89998 | 1.53460 + 2 H | 1 C | 2.09121 | 1.10662 + 3 H | 1 C | 2.10873 | 1.11589 + 4 O | 1 C | 2.64502 | 1.39968 + 5 H | 4 O | 1.84578 | 0.97675 + 6 C | 1 C | 2.93649 | 1.55392 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== @@ -3305,13 +3032,13 @@ At iterate 5 f= 7.05190D-01 |proj g|= 1.39190D-02 ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 C | 3 H | 105.01 - 2 H | 1 C | 4 O | 106.71 - 2 H | 1 C | 6 C | 107.08 - 3 H | 1 C | 4 O | 112.16 - 3 H | 1 C | 6 C | 111.13 - 4 O | 1 C | 6 C | 114.09 - 1 C | 4 O | 5 H | 107.19 + 2 H | 1 C | 3 H | 104.38 + 2 H | 1 C | 4 O | 107.38 + 2 H | 1 C | 6 C | 107.95 + 3 H | 1 C | 4 O | 112.38 + 3 H | 1 C | 6 C | 110.26 + 4 O | 1 C | 6 C | 113.90 + 1 C | 4 O | 5 H | 108.51 ------------------------------------------------------------------------------ number of included internuclear angles: 7 ============================================================================== @@ -3348,8 +3075,8 @@ At X0 0 variables are exactly at the bounds Grid parameters - Maximum number of grid points is 1772 - Number of grid points is 1771 + Maximum number of grid points is 1775 + Number of grid points is 1774 Grid range 0.300000 nm Grid spacing 0.050000 nm Probe radius 0.070000 nm @@ -3363,26 +3090,26 @@ At X0 0 variables are exactly at the bounds Recovering from shell 0 -05/15/11 01:42:55 er shell 1 of 20 -05/15/11 01:42:55 er shell 2 of 20 -05/15/11 01:42:55 er shell 3 of 20 -05/15/11 01:42:55 er shell 4 of 20 -05/15/11 01:42:55 er shell 5 of 20 -05/15/11 01:42:55 er shell 6 of 20 -05/15/11 01:42:55 er shell 7 of 20 -05/15/11 01:42:55 er shell 8 of 20 -05/15/11 01:42:55 er shell 9 of 20 -05/15/11 01:42:55 er shell 10 of 20 -05/15/11 01:42:55 er shell 11 of 20 -05/15/11 01:42:55 er shell 12 of 20 -05/15/11 01:42:55 er shell 13 of 20 -05/15/11 01:42:55 er shell 14 of 20 -05/15/11 01:42:55 er shell 15 of 20 -05/15/11 01:42:55 er shell 16 of 20 -05/15/11 01:42:55 er shell 17 of 20 -05/15/11 01:42:55 er shell 18 of 20 -05/15/11 01:42:55 er shell 19 of 20 -05/15/11 01:42:55 er shell 20 of 20 +10/26/10 19:59:52 er shell 1 of 20 +10/26/10 19:59:52 er shell 2 of 20 +10/26/10 19:59:52 er shell 3 of 20 +10/26/10 19:59:52 er shell 4 of 20 +10/26/10 19:59:52 er shell 5 of 20 +10/26/10 19:59:52 er shell 6 of 20 +10/26/10 19:59:52 er shell 7 of 20 +10/26/10 19:59:52 er shell 8 of 20 +10/26/10 19:59:52 er shell 9 of 20 +10/26/10 19:59:52 er shell 10 of 20 +10/26/10 19:59:52 er shell 11 of 20 +10/26/10 19:59:52 er shell 12 of 20 +10/26/10 19:59:52 er shell 13 of 20 +10/26/10 19:59:52 er shell 14 of 20 +10/26/10 19:59:52 er shell 15 of 20 +10/26/10 19:59:52 er shell 16 of 20 +10/26/10 19:59:52 er shell 17 of 20 +10/26/10 19:59:52 er shell 18 of 20 +10/26/10 19:59:52 er shell 19 of 20 +10/26/10 19:59:52 er shell 20 of 20 Recovery file deleted @@ -3393,46 +3120,40 @@ At X0 0 variables are exactly at the bounds ESP - 1 C 0.097 0.164 -0.013 0.174282 - 2 H 0.190 0.106 -0.030 0.081771 - 3 H 0.080 0.219 -0.108 0.010568 - 4 O 0.123 0.250 0.094 -0.616785 - 5 H 0.041 0.299 0.112 0.397304 - 6 H_ 0.018 0.092 0.006 -0.047139 + 1 C 0.093 0.172 -0.012 0.208049 + 2 H 0.191 0.123 -0.017 0.062825 + 3 H 0.079 0.217 -0.114 0.005767 + 4 O 0.099 0.270 0.088 -0.617710 + 5 H 0.009 0.300 0.108 0.395922 + 6 H_ 0.017 0.095 0.006 -0.054853 ------------ 0.000000 - Dipole moment 0.635004 + Dipole moment 0.617019 - Quadrupole moment Qxx -1.105571 - Qyy 0.636749 - Qzz 0.468822 + Quadrupole moment Qxx 0.002216 + Qyy -0.259852 + Qzz 0.257636 - RMS deviation kJ/mol 0.268710 + RMS deviation kJ/mol 0.267502 - RMS deviation % 92.050410 - 1.84102452341137 3.09638905546737 -0.243444378682622 0.174282036814005 - 3.59387576308759 2.00254833118720 -0.565959663051403 8.177064715574001E-002 - 1.51194802991061 4.13312504836181 -2.03238072740487 1.056758373133604E-002 - 2.32544687449818 4.73114952868631 1.78420789784310 -0.616785334671773 - 0.769927370944343 5.65569630680978 2.12113753232132 0.397304203293913 - 0.338921746630661 1.73855140819891 0.113571843970833 -4.713913632322186E-002 + RMS deviation % 66.144427 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.006642255 (-.174392E+02 kjoule/mol) - quantum energy adjusted -0.006642255 (-.174392E+02 kjoule/mol) - quantum energy internal 0.159720927 (0.419347E+03 kjoule/mol) + quantum energy -0.005456027 (-.143248E+02 kjoule/mol) + quantum energy adjusted -0.005456027 (-.143248E+02 kjoule/mol) + quantum energy internal 0.143575963 (0.376959E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.699598973 (0.183680E+04 kjoule/mol) - total qmmm energy 0.692956718 (0.181936E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.698386106 (0.183361E+04 kjoule/mol) + total qmmm energy 0.692930078 (0.181929E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 0 f= 6.92957D-01 |proj g|= 1.73333D-02 +At iterate 0 f= 6.92930D-01 |proj g|= 1.81412D-02 Total number of active Bq charges 28 frozen_density,esp T T using old esp charges @@ -3440,13 +3161,13 @@ At iterate 0 f= 6.92957D-01 |proj g|= 1.73333D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.006547134 (-.171895E+02 kjoule/mol) - quantum energy adjusted -0.006547134 (-.171895E+02 kjoule/mol) - quantum energy internal 0.159816049 (0.419597E+03 kjoule/mol) + quantum energy -0.005191932 (-.136314E+02 kjoule/mol) + quantum energy adjusted -0.005191932 (-.136314E+02 kjoule/mol) + quantum energy internal 0.143840058 (0.377652E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.990953062 (0.260175E+04 kjoule/mol) - total qmmm energy 0.984405928 (0.258456E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.999722791 (0.262477E+04 kjoule/mol) + total qmmm energy 0.994530858 (0.261114E+04 kjoule/mol) ------------------------------------------------------------------------ Total number of active Bq charges 28 @@ -3456,21 +3177,21 @@ At iterate 0 f= 6.92957D-01 |proj g|= 1.73333D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.006629185 (-.174049E+02 kjoule/mol) - quantum energy adjusted -0.006629185 (-.174049E+02 kjoule/mol) - quantum energy internal 0.159733997 (0.419382E+03 kjoule/mol) + quantum energy -0.005431798 (-.142612E+02 kjoule/mol) + quantum energy adjusted -0.005431798 (-.142612E+02 kjoule/mol) + quantum energy internal 0.143600192 (0.377022E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.698060686 (0.183276E+04 kjoule/mol) - total qmmm energy 0.691431501 (0.181535E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.696729130 (0.182926E+04 kjoule/mol) + total qmmm energy 0.691297332 (0.181500E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 1 f= 6.91432D-01 |proj g|= 1.57788D-02 +At iterate 1 f= 6.91297D-01 |proj g|= 1.49884D-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 0.69143150 6.9D-01 0.01578 0.00381 0.00735 0.02616 32.0 +@ 1 0.69129733 6.9D-01 0.01499 0.00380 0.00746 0.02638 29.4 Total number of active Bq charges 28 @@ -3480,21 +3201,21 @@ At iterate 1 f= 6.91432D-01 |proj g|= 1.57788D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.006633320 (-.174158E+02 kjoule/mol) - quantum energy adjusted -0.006633320 (-.174158E+02 kjoule/mol) - quantum energy internal 0.159729862 (0.419371E+03 kjoule/mol) + quantum energy -0.005431381 (-.142601E+02 kjoule/mol) + quantum energy adjusted -0.005431381 (-.142601E+02 kjoule/mol) + quantum energy internal 0.143600609 (0.377023E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.696990053 (0.182995E+04 kjoule/mol) - total qmmm energy 0.690356733 (0.181253E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.695659834 (0.182645E+04 kjoule/mol) + total qmmm energy 0.690228453 (0.181219E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 2 f= 6.90357D-01 |proj g|= 1.13661D-02 +At iterate 2 f= 6.90228D-01 |proj g|= 9.82222D-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 0.69035673 -1.1D-03 0.01137 0.00329 0.00470 0.02182 32.1 +@ 2 0.69022845 -1.1D-03 0.00982 0.00326 0.00461 0.01803 29.4 Total number of active Bq charges 28 @@ -3504,21 +3225,21 @@ At iterate 2 f= 6.90357D-01 |proj g|= 1.13661D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.006736079 (-.176856E+02 kjoule/mol) - quantum energy adjusted -0.006736079 (-.176856E+02 kjoule/mol) - quantum energy internal 0.159627103 (0.419101E+03 kjoule/mol) + quantum energy -0.005510275 (-.144672E+02 kjoule/mol) + quantum energy adjusted -0.005510275 (-.144672E+02 kjoule/mol) + quantum energy internal 0.143521715 (0.376816E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.692685511 (0.181865E+04 kjoule/mol) - total qmmm energy 0.685949432 (0.180096E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.691470148 (0.181545E+04 kjoule/mol) + total qmmm energy 0.685959873 (0.180099E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 3 f= 6.85949D-01 |proj g|= 1.44660D-02 +At iterate 3 f= 6.85960D-01 |proj g|= 1.19153D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 0.68594943 -4.4D-03 0.01447 0.00437 0.03936 0.18229 32.1 +@ 3 0.68595987 -4.3D-03 0.01192 0.00424 0.03690 0.14178 29.4 Total number of active Bq charges 28 @@ -3528,37 +3249,21 @@ At iterate 3 f= 6.85949D-01 |proj g|= 1.44660D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.006615871 (-.173700E+02 kjoule/mol) - quantum energy adjusted -0.006615871 (-.173700E+02 kjoule/mol) - quantum energy internal 0.159747311 (0.419417E+03 kjoule/mol) + quantum energy -0.005434728 (-.142689E+02 kjoule/mol) + quantum energy adjusted -0.005434728 (-.142689E+02 kjoule/mol) + quantum energy internal 0.143597263 (0.377015E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.692711535 (0.181871E+04 kjoule/mol) - total qmmm energy 0.686095664 (0.180134E+04 kjoule/mol) ------------------------------------------------------------------------- - - Total number of active Bq charges 28 - frozen_density,esp T T - using old esp charges - using old esp charges ------------------------------------------------------------------------- - QM/MM Energy ------------------------------------------------------------------------- - quantum energy -0.006679294 (-.175365E+02 kjoule/mol) - quantum energy adjusted -0.006679294 (-.175365E+02 kjoule/mol) - quantum energy internal 0.159683888 (0.419250E+03 kjoule/mol) - Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.691194597 (0.181473E+04 kjoule/mol) - total qmmm energy 0.684515303 (0.179719E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.691040889 (0.181433E+04 kjoule/mol) + total qmmm energy 0.685606162 (0.180006E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 4 f= 6.84515D-01 |proj g|= 1.74480D-02 +At iterate 4 f= 6.85606D-01 |proj g|= 4.31377D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 0.68451530 -1.4D-03 0.01745 0.00446 0.01527 0.05498 32.2 +@ 4 0.68560616 -3.5D-04 0.04314 0.00953 0.03066 0.10137 29.5 Total number of active Bq charges 28 @@ -3568,21 +3273,21 @@ At iterate 4 f= 6.84515D-01 |proj g|= 1.74480D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.006702087 (-.175963E+02 kjoule/mol) - quantum energy adjusted -0.006702087 (-.175963E+02 kjoule/mol) - quantum energy internal 0.159661095 (0.419190E+03 kjoule/mol) + quantum energy -0.005509777 (-.144659E+02 kjoule/mol) + quantum energy adjusted -0.005509777 (-.144659E+02 kjoule/mol) + quantum energy internal 0.143522213 (0.376818E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.689901121 (0.181134E+04 kjoule/mol) - total qmmm energy 0.683199034 (0.179374E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.688478764 (0.180760E+04 kjoule/mol) + total qmmm energy 0.682968987 (0.179314E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 +At iterate 5 f= 6.82969D-01 |proj g|= 1.25286D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 0.68319903 -1.3D-03 0.01200 0.00344 0.00873 0.02892 32.2 +@ 5 0.68296899 -2.6D-03 0.01253 0.00367 0.00673 0.02644 29.5 @ @@ -3599,13 +3304,13 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003128575 (0.821407E+01 kjoule/mol) - quantum energy adjusted 0.003128575 (0.821407E+01 kjoule/mol) - quantum energy internal 0.169491758 (0.445001E+03 kjoule/mol) + quantum energy 0.003656442 (0.959999E+01 kjoule/mol) + quantum energy adjusted 0.003656442 (0.959999E+01 kjoule/mol) + quantum energy internal 0.152688433 (0.400883E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.689850196 (0.181120E+04 kjoule/mol) - total qmmm energy 0.692978772 (0.181942E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.688378801 (0.180734E+04 kjoule/mol) + total qmmm energy 0.692035243 (0.181694E+04 kjoule/mol) ------------------------------------------------------------------------ Total number of active Bq charges 12 @@ -3615,16 +3320,16 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003130650 (0.821952E+01 kjoule/mol) - quantum energy adjusted 0.003130650 (0.821952E+01 kjoule/mol) - quantum energy internal 0.169493832 (0.445006E+03 kjoule/mol) + quantum energy 0.003632940 (0.953828E+01 kjoule/mol) + quantum energy adjusted 0.003632940 (0.953828E+01 kjoule/mol) + quantum energy internal 0.152664930 (0.400822E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.689352107 (0.180989E+04 kjoule/mol) - total qmmm energy 0.692482757 (0.181811E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.687867997 (0.180600E+04 kjoule/mol) + total qmmm energy 0.691500936 (0.181554E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 1 0.69248276 -5.0D-04 0.00000 0.01863 0.03674 +@ 1 0.69150094 -5.3D-04 0.00000 0.01855 0.03930 Total number of active Bq charges 12 frozen_density,esp T T using old esp charges @@ -3632,16 +3337,16 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003127882 (0.821225E+01 kjoule/mol) - quantum energy adjusted 0.003127882 (0.821225E+01 kjoule/mol) - quantum energy internal 0.169491064 (0.444999E+03 kjoule/mol) + quantum energy 0.003601816 (0.945657E+01 kjoule/mol) + quantum energy adjusted 0.003601816 (0.945657E+01 kjoule/mol) + quantum energy internal 0.152633806 (0.400740E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.688830107 (0.180852E+04 kjoule/mol) - total qmmm energy 0.691957989 (0.181674E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.687334071 (0.180460E+04 kjoule/mol) + total qmmm energy 0.690935887 (0.181405E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 2 0.69195799 -5.2D-04 0.00000 0.01865 0.04215 +@ 2 0.69093589 -5.7D-04 0.00000 0.01857 0.04493 Total number of active Bq charges 12 frozen_density,esp T T using old esp charges @@ -3649,16 +3354,16 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003118150 (0.818670E+01 kjoule/mol) - quantum energy adjusted 0.003118150 (0.818670E+01 kjoule/mol) - quantum energy internal 0.169481332 (0.444973E+03 kjoule/mol) + quantum energy 0.003561116 (0.934971E+01 kjoule/mol) + quantum energy adjusted 0.003561116 (0.934971E+01 kjoule/mol) + quantum energy internal 0.152593107 (0.400633E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.688295719 (0.180712E+04 kjoule/mol) - total qmmm energy 0.691413869 (0.181531E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.686789062 (0.180316E+04 kjoule/mol) + total qmmm energy 0.690350178 (0.181251E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 3 0.69141387 -5.4D-04 0.00000 0.01868 0.04793 +@ 3 0.69035018 -5.9D-04 0.00000 0.01860 0.05087 Total number of active Bq charges 12 frozen_density,esp T T using old esp charges @@ -3666,16 +3371,16 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003098967 (0.813634E+01 kjoule/mol) - quantum energy adjusted 0.003098967 (0.813634E+01 kjoule/mol) - quantum energy internal 0.169462149 (0.444923E+03 kjoule/mol) + quantum energy 0.003508703 (0.921210E+01 kjoule/mol) + quantum energy adjusted 0.003508703 (0.921210E+01 kjoule/mol) + quantum energy internal 0.152540693 (0.400496E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.687763367 (0.180572E+04 kjoule/mol) - total qmmm energy 0.690862334 (0.181386E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.686247793 (0.180174E+04 kjoule/mol) + total qmmm energy 0.689756496 (0.181096E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 4 0.69086233 -5.5D-04 0.00000 0.01871 0.05396 +@ 4 0.68975650 -5.9D-04 0.00000 0.01863 0.05694 Total number of active Bq charges 12 frozen_density,esp T T using old esp charges @@ -3683,16 +3388,16 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.003067618 (0.805403E+01 kjoule/mol) - quantum energy adjusted 0.003067618 (0.805403E+01 kjoule/mol) - quantum energy internal 0.169430800 (0.444841E+03 kjoule/mol) + quantum energy 0.003442420 (0.903807E+01 kjoule/mol) + quantum energy adjusted 0.003442420 (0.903807E+01 kjoule/mol) + quantum energy internal 0.152474411 (0.400322E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.166363182 (-.436787E+03 kjoule/mol) - classical energy 0.687186233 (0.180421E+04 kjoule/mol) - total qmmm energy 0.690253851 (0.181226E+04 kjoule/mol) + Bq-electron energy -0.149031990 (-.391283E+03 kjoule/mol) + classical energy 0.685663015 (0.180021E+04 kjoule/mol) + total qmmm energy 0.689105435 (0.180925E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 5 0.69025385 -6.1D-04 0.00000 0.01874 0.06000 +@ 5 0.68910543 -6.5D-04 0.00000 0.01867 0.06285 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms @@ -3701,51 +3406,53 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ----------------- - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.168828692532514 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.147090323299379 Caching 1-el integrals - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.168828692532514 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.168828692532514 - Time after variat. SCF: 27.5 - Time prior to 1st pass: 27.5 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.168828692532514 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.168828692532514 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.168828692532514 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.168828692532514 - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.168828692532514 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.147090323299379 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.147090323299379 + Time after variat. SCF: 27.2 + Time prior to 1st pass: 27.2 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.147090323299379 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.147090323299379 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.147090323299379 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.147090323299379 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.147090323299379 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.147090323299379 - Total DFT energy = -114.788063610761 - One electron energy = -237.406183747515 - Coulomb energy = 96.539397779637 - Exchange-Corr. energy = -14.524477153437 - Nuclear repulsion energy = 40.603199510554 + Total DFT energy = -114.785514295840 + One electron energy = -237.215652677745 + Coulomb energy = 96.446760193803 + Exchange-Corr. energy = -14.515419560610 + Nuclear repulsion energy = 40.498797748712 - Numeric. integr. density = 17.999998329022 + Numeric. integr. density = 17.999999974864 - Total iterative time = 0.7s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.168828692532514 - Bq nuclear interaction energy = 0.168828692532514 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.147090323299379 + Bq nuclear interaction energy = 0.147090323299379 @------------------------------------------------------------------------ @ QM/MM Energy @------------------------------------------------------------------------ -@ quantum energy -114.788063611 (-.301376E+06 kjoule/mol) -@ quantum energy adjusted -114.788063611 (-.301376E+06 kjoule/mol) -@ quantum energy internal -114.772631894 (-.301336E+06 kjoule/mol) -@ Bq-nuclear energy 0.168828693 (0.443260E+03 kjoule/mol) -@ Bq-electron energy -0.184260410 (-.483776E+03 kjoule/mol) -@ classical energy 0.687186233 (0.180421E+04 kjoule/mol) -@ total qmmm energy -114.100877377 (-.299572E+06 kjoule/mol) +@ quantum energy -114.785514296 (-.301369E+06 kjoule/mol) +@ quantum energy adjusted -114.785514296 (-.301369E+06 kjoule/mol) +@ quantum energy internal -114.772843015 (-.301336E+06 kjoule/mol) +@ Bq-nuclear energy 0.147090323 (0.386186E+03 kjoule/mol) +@ Bq-electron energy -0.159761604 (-.419454E+03 kjoule/mol) +@ classical energy 0.685663015 (0.180021E+04 kjoule/mol) +@ total qmmm energy -114.099851281 (-.299569E+06 kjoule/mol) @------------------------------------------------------------------------ @ ncycle = 3 @@ -3797,12 +3504,12 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.97422829 1.63853864 -0.12882523 - 2 H 1.0000 1.90179729 1.05970302 -0.29949298 - 3 H 1.0000 0.80008850 2.18715574 -1.07548964 - 4 O 8.0000 1.23057358 2.50361669 0.94416223 - 5 H 1.0000 0.40742805 2.99286581 1.12245772 - 6 C -0.0249 -0.14689810 0.62508760 0.13764143 + 1 C 6.0000 0.92523719 1.72361808 -0.12491456 + 2 H 1.0000 1.91386084 1.22880819 -0.17390497 + 3 H 1.0000 0.78645162 2.16649709 -1.13971119 + 4 O 8.0000 0.99483936 2.69842839 0.87709146 + 5 H 1.0000 0.08877368 3.00478744 1.07513962 + 6 C -0.0249 -0.14611274 0.62856447 0.13534998 Atomic Mass ----------- @@ -3812,13 +3519,13 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.5671985245 + Effective nuclear repulsion energy (a.u.) 34.5285238494 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 35.5323854698 68.1894872661 12.3293174481 + 30.8079426067 72.4021622850 11.3863503263 Total number of active Bq charges 1 frozen_density,esp T T @@ -3828,12 +3535,12 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ----------------- - Nuclear repulsion energy = 40.4343708180214 - Bq nuclear interaction energy = 0.168828692532514 + Nuclear repulsion energy = 40.3517074254130 + Bq nuclear interaction energy = 0.147090323299379 The DFT is already converged - Total DFT energy = -114.788063610761 + Total DFT energy = -114.785514295840 @@ -3841,14 +3548,14 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 atom coordinates gradient x y z x y z - 1 C 1.841025 3.096389 -0.243444 -0.021573 -0.011624 0.009084 - 2 H 3.593876 2.002548 -0.565960 0.002141 0.001230 0.000760 - 3 H 1.511948 4.133125 -2.032381 0.001579 0.000333 0.002448 - 4 O 2.325447 4.731150 1.784208 0.000872 0.004487 -0.008622 - 5 H 0.769927 5.655696 2.121138 0.001530 -0.002414 -0.000931 - 6 H_L 0.338922 1.738551 0.113572 0.030540 0.026762 -0.012559 + 1 C 1.748445 3.257166 -0.236054 -0.010608 -0.010264 0.011583 + 2 H 3.616673 2.322111 -0.328633 0.002448 0.001866 -0.000442 + 3 H 1.486178 4.094086 -2.153742 0.001203 0.001768 -0.001199 + 4 O 1.879974 5.099290 1.657463 0.000877 0.002666 -0.010076 + 5 H 0.167758 5.678225 2.031719 -0.000912 -0.000266 0.000833 + 6 H_L 0.313033 1.789996 0.112652 0.020158 0.023089 -0.010535 - Bq nuclear interaction energy = 0.168828692532514 + Bq nuclear interaction energy = 0.147090323299379 Calculating forces on classical charges --------------------------------------- Total number of charges 1 @@ -3857,29 +3564,6 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 1.9924664 Y = 3.8865251 Z = 0.6916314 - - Dipole moment 0.6245573985 A.U. - DMX -0.5075466356 DMXEFC 0.0000000000 - DMY 0.0101069569 DMYEFC 0.0000000000 - DMZ -0.3638216681 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6245573985 A.U. - - Dipole moment 1.5874785607 Debye(s) - DMX -1.2900646193 DMXEFC 0.0000000000 - DMY 0.0256895161 DMYEFC 0.0000000000 - DMZ -0.9247494296 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5874785607 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -3892,22 +3576,21 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.788063611 (-.301376E+06 kjoule/mol) - quantum energy adjusted -114.788063611 (-.301376E+06 kjoule/mol) - quantum energy internal -114.772631894 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.168828693 (0.443260E+03 kjoule/mol) - Bq-electron energy -0.184260410 (-.483776E+03 kjoule/mol) - classical energy 0.687186233 (0.180421E+04 kjoule/mol) - total qmmm energy -114.100877377 (-.299572E+06 kjoule/mol) + quantum energy -114.785514296 (-.301369E+06 kjoule/mol) + quantum energy adjusted -114.785514296 (-.301369E+06 kjoule/mol) + quantum energy internal -114.772843015 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.147090323 (0.386186E+03 kjoule/mol) + Bq-electron energy -0.159761604 (-.419454E+03 kjoule/mol) + classical energy 0.685663015 (0.180021E+04 kjoule/mol) + total qmmm energy -114.099851281 (-.299569E+06 kjoule/mol) ------------------------------------------------------------------------ @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -114.10087738 0.0D+00 0.03395 0.00950 0.00000 0.00000 33.8 - +@ 0 -114.09985128 0.0D+00 0.04694 0.01138 0.00000 0.00000 31.2 + ok ok - Restricting large step in mode 1 eval= 7.2D-03 step= 5.6D-01 new= 3.0D-01 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms @@ -3916,60 +3599,58 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ----------------- - Nuclear repulsion energy = 40.2001231100808 - Bq nuclear interaction energy = 0.174964527221994 + Nuclear repulsion energy = 40.1736494270405 + Bq nuclear interaction energy = 0.138001573789493 Caching 1-el integrals - Nuclear repulsion energy = 40.2001231100808 - Bq nuclear interaction energy = 0.174964527221994 - Nuclear repulsion energy = 40.2001231100808 - Bq nuclear interaction energy = 0.174964527221994 - Time after variat. SCF: 28.8 - Time prior to 1st pass: 28.8 - Nuclear repulsion energy = 40.2001231100808 - Bq nuclear interaction energy = 0.174964527221994 - Nuclear repulsion energy = 40.2001231100808 - Bq nuclear interaction energy = 0.174964527221994 - Nuclear repulsion energy = 40.2001231100808 - Bq nuclear interaction energy = 0.174964527221994 - Nuclear repulsion energy = 40.2001231100808 - Bq nuclear interaction energy = 0.174964527221994 - Nuclear repulsion energy = 40.2001231100808 - Bq nuclear interaction energy = 0.174964527221994 - Nuclear repulsion energy = 40.2001231100808 - Bq nuclear interaction energy = 0.174964527221994 - Nuclear repulsion energy = 40.2001231100808 - Bq nuclear interaction energy = 0.174964527221994 + Nuclear repulsion energy = 40.1736494270405 + Bq nuclear interaction energy = 0.138001573789493 + Nuclear repulsion energy = 40.1736494270405 + Bq nuclear interaction energy = 0.138001573789493 + Time after variat. SCF: 28.7 + Time prior to 1st pass: 28.7 + Nuclear repulsion energy = 40.1736494270405 + Bq nuclear interaction energy = 0.138001573789493 + Nuclear repulsion energy = 40.1736494270405 + Bq nuclear interaction energy = 0.138001573789493 + Nuclear repulsion energy = 40.1736494270405 + Bq nuclear interaction energy = 0.138001573789493 + Nuclear repulsion energy = 40.1736494270405 + Bq nuclear interaction energy = 0.138001573789493 + Nuclear repulsion energy = 40.1736494270405 + Bq nuclear interaction energy = 0.138001573789493 + Nuclear repulsion energy = 40.1736494270405 + Bq nuclear interaction energy = 0.138001573789493 - Total DFT energy = -114.788788717305 - One electron energy = -236.961892067557 - Coulomb energy = 96.314719867173 - Exchange-Corr. energy = -14.516704154224 - Nuclear repulsion energy = 40.375087637303 + Total DFT energy = -114.785874560599 + One electron energy = -236.867775549758 + Coulomb energy = 96.280728853902 + Exchange-Corr. energy = -14.510478865573 + Nuclear repulsion energy = 40.311651000830 - Numeric. integr. density = 17.999999340177 + Numeric. integr. density = 18.000002658627 - Total iterative time = 1.0s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.2001231100808 - Bq nuclear interaction energy = 0.174964527221994 - Bq nuclear interaction energy = 0.174964527221994 + Nuclear repulsion energy = 40.1736494270405 + Bq nuclear interaction energy = 0.138001573789493 + Bq nuclear interaction energy = 0.138001573789493 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.788788717 (-.301378E+06 kjoule/mol) - quantum energy adjusted -114.788788717 (-.301378E+06 kjoule/mol) - quantum energy internal -114.772699191 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.174964527 (0.459369E+03 kjoule/mol) - Bq-electron energy -0.191054053 (-.501612E+03 kjoule/mol) - classical energy 0.686009581 (0.180112E+04 kjoule/mol) - total qmmm energy -114.102779137 (-.299577E+06 kjoule/mol) + quantum energy -114.785874561 (-.301370E+06 kjoule/mol) + quantum energy adjusted -114.785874561 (-.301370E+06 kjoule/mol) + quantum energy internal -114.772855156 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.138001574 (0.362323E+03 kjoule/mol) + Bq-electron energy -0.151020978 (-.396506E+03 kjoule/mol) + classical energy 0.683556879 (0.179468E+04 kjoule/mol) + total qmmm energy -114.102317682 (-.299576E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-3.4D-03 hess= 1.5D-03 energy= -114.102779 mode=downhill - new step= 1.15 predicted energy= -114.102811 + step= 1.00 grad=-4.9D-03 hess= 2.5D-03 energy= -114.102318 mode=accept + new step= 1.00 predicted energy= -114.102318 -------- Step 1 @@ -3983,12 +3664,12 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.01004509 1.63227954 -0.12381165 - 2 H 1.0000 1.90784552 1.03976067 -0.36021420 - 3 H 1.0000 0.78967797 2.21607952 -1.03902022 - 4 O 8.0000 1.32434461 2.45934152 0.98467356 - 5 H 1.0000 0.52669451 3.00358527 1.15504699 - 6 C -0.0249 -0.14920810 0.66124560 0.13702082 + 1 C 6.0000 0.96426418 1.74094252 -0.14013740 + 2 H 1.0000 1.94340366 1.22529908 -0.19507987 + 3 H 1.0000 0.80501469 2.18722327 -1.14932083 + 4 O 8.0000 1.04416703 2.70881271 0.88448142 + 5 H 1.0000 0.13564663 3.01318630 1.08540709 + 6 C -0.0249 -0.12784435 0.68092143 0.12956554 Atomic Mass ----------- @@ -3998,13 +3679,13 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.3004584669 + Effective nuclear repulsion energy (a.u.) 34.3200574698 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 37.5733475772 67.4847036737 13.0143905401 + 32.1747952077 72.8015246934 11.2869688698 Total number of active Bq charges 41 frozen_density,esp T T @@ -4014,56 +3695,27 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ----------------- - Nuclear repulsion energy = 40.1582203424624 - Bq nuclear interaction energy = 0.175954706002957 - Caching 1-el integrals - Nuclear repulsion energy = 40.1582203424624 - Bq nuclear interaction energy = 0.175954706002957 - Nuclear repulsion energy = 40.1582203424624 - Bq nuclear interaction energy = 0.175954706002957 - Time after variat. SCF: 29.9 - Time prior to 1st pass: 29.9 - Nuclear repulsion energy = 40.1582203424624 - Bq nuclear interaction energy = 0.175954706002957 - Nuclear repulsion energy = 40.1582203424624 - Bq nuclear interaction energy = 0.175954706002957 - Nuclear repulsion energy = 40.1582203424624 - Bq nuclear interaction energy = 0.175954706002957 - Nuclear repulsion energy = 40.1582203424624 - Bq nuclear interaction energy = 0.175954706002957 - Nuclear repulsion energy = 40.1582203424624 - Bq nuclear interaction energy = 0.175954706002957 - Nuclear repulsion energy = 40.1582203424624 - Bq nuclear interaction energy = 0.175954706002957 + Nuclear repulsion energy = 40.1736494270405 + Bq nuclear interaction energy = 0.138001573789493 + The DFT is already converged - Total DFT energy = -114.788835027460 - One electron energy = -236.881386152052 - Coulomb energy = 96.273404094400 - Exchange-Corr. energy = -14.515028018274 - Nuclear repulsion energy = 40.334175048465 + Total DFT energy = -114.785874560599 - Numeric. integr. density = 17.999999451874 - - Total iterative time = 0.8s - - - Nuclear repulsion energy = 40.1582203424624 - Bq nuclear interaction energy = 0.175954706002957 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.908708 3.084561 -0.233970 -0.016156 -0.017754 0.003484 - 2 H 3.605305 1.964863 -0.680706 -0.000297 0.002228 -0.000092 - 3 H 1.492275 4.187783 -1.963464 -0.001368 -0.001758 0.001705 - 4 O 2.502648 4.647482 1.860763 0.006955 0.007625 0.000006 - 5 H 0.995308 5.675953 2.182722 -0.003186 0.000791 -0.000073 - 6 H_L 0.355523 1.783555 0.115497 0.029847 0.027070 -0.014225 + 1 C 1.822195 3.289904 -0.264821 -0.009656 -0.014591 0.005064 + 2 H 3.672500 2.315480 -0.368648 0.003331 0.000230 -0.000210 + 3 H 1.521257 4.133253 -2.171901 -0.001045 0.000183 -0.001514 + 4 O 1.973190 5.118914 1.671428 0.001358 0.006094 -0.003870 + 5 H 0.256335 5.694096 2.051122 -0.002650 0.000379 0.001379 + 6 H_L 0.358971 1.869671 0.096531 0.022623 0.026380 -0.010537 - Bq nuclear interaction energy = 0.175954706002957 + Bq nuclear interaction energy = 0.138001573789493 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -4072,29 +3724,6 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 2.1067694 Y = 3.8499651 Z = 0.7297964 - - Dipole moment 0.6563569753 A.U. - DMX -0.5153929586 DMXEFC 0.0000000000 - DMY 0.0484671650 DMYEFC 0.0000000000 - DMZ -0.4035164323 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6563569753 A.U. - - Dipole moment 1.6683056335 Debye(s) - DMX -1.3100081338 DMXEFC 0.0000000000 - DMY 0.1231921765 DMYEFC 0.0000000000 - DMZ -1.0256442189 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6683056335 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -4107,19 +3736,19 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.788835027 (-.301378E+06 kjoule/mol) - quantum energy adjusted -114.788835027 (-.301378E+06 kjoule/mol) - quantum energy internal -114.772654854 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.175954706 (0.461969E+03 kjoule/mol) - Bq-electron energy -0.192134879 (-.504450E+03 kjoule/mol) - classical energy 0.686034570 (0.180118E+04 kjoule/mol) - total qmmm energy -114.102800457 (-.299577E+06 kjoule/mol) + quantum energy -114.785874561 (-.301370E+06 kjoule/mol) + quantum energy adjusted -114.785874561 (-.301370E+06 kjoule/mol) + quantum energy internal -114.772855156 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.138001574 (0.362323E+03 kjoule/mol) + Bq-electron energy -0.151020978 (-.396506E+03 kjoule/mol) + classical energy 0.683556879 (0.179468E+04 kjoule/mol) + total qmmm energy -114.102317682 (-.299576E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -114.10280046 -1.9D-03 0.01307 0.00457 0.08551 0.22538 36.8 +@ 1 -114.10231768 -2.5D-03 0.00411 0.00193 0.04946 0.09894 32.8 Total number of active Bq charges 41 @@ -4130,58 +3759,58 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ----------------- - Nuclear repulsion energy = 40.1707821879752 - Bq nuclear interaction energy = 0.177243358312352 + Nuclear repulsion energy = 40.2588528676276 + Bq nuclear interaction energy = 0.137981471760684 Caching 1-el integrals - Nuclear repulsion energy = 40.1707821879752 - Bq nuclear interaction energy = 0.177243358312352 - Nuclear repulsion energy = 40.1707821879752 - Bq nuclear interaction energy = 0.177243358312352 - Time after variat. SCF: 31.4 - Time prior to 1st pass: 31.4 - Nuclear repulsion energy = 40.1707821879752 - Bq nuclear interaction energy = 0.177243358312352 - Nuclear repulsion energy = 40.1707821879752 - Bq nuclear interaction energy = 0.177243358312352 - Nuclear repulsion energy = 40.1707821879752 - Bq nuclear interaction energy = 0.177243358312352 - Nuclear repulsion energy = 40.1707821879752 - Bq nuclear interaction energy = 0.177243358312352 - Nuclear repulsion energy = 40.1707821879752 - Bq nuclear interaction energy = 0.177243358312352 - Nuclear repulsion energy = 40.1707821879752 - Bq nuclear interaction energy = 0.177243358312352 + Nuclear repulsion energy = 40.2588528676276 + Bq nuclear interaction energy = 0.137981471760684 + Nuclear repulsion energy = 40.2588528676276 + Bq nuclear interaction energy = 0.137981471760684 + Time after variat. SCF: 30.3 + Time prior to 1st pass: 30.3 + Nuclear repulsion energy = 40.2588528676276 + Bq nuclear interaction energy = 0.137981471760684 + Nuclear repulsion energy = 40.2588528676276 + Bq nuclear interaction energy = 0.137981471760684 + Nuclear repulsion energy = 40.2588528676276 + Bq nuclear interaction energy = 0.137981471760684 + Nuclear repulsion energy = 40.2588528676276 + Bq nuclear interaction energy = 0.137981471760684 + Nuclear repulsion energy = 40.2588528676276 + Bq nuclear interaction energy = 0.137981471760684 + Nuclear repulsion energy = 40.2588528676276 + Bq nuclear interaction energy = 0.137981471760684 - Total DFT energy = -114.789130445557 - One electron energy = -236.907371416931 - Coulomb energy = 96.285089184760 - Exchange-Corr. energy = -14.514873759673 - Nuclear repulsion energy = 40.348025546288 + Total DFT energy = -114.785955734182 + One electron energy = -237.029123416887 + Coulomb energy = 96.359482739170 + Exchange-Corr. energy = -14.513149395853 + Nuclear repulsion energy = 40.396834339388 - Numeric. integr. density = 17.999999674180 + Numeric. integr. density = 18.000001833012 - Total iterative time = 0.8s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.1707821879752 - Bq nuclear interaction energy = 0.177243358312352 - Bq nuclear interaction energy = 0.177243358312352 + Nuclear repulsion energy = 40.2588528676276 + Bq nuclear interaction energy = 0.137981471760684 + Bq nuclear interaction energy = 0.137981471760684 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.789130446 (-.301379E+06 kjoule/mol) - quantum energy adjusted -114.789130446 (-.301379E+06 kjoule/mol) - quantum energy internal -114.772568262 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.177243358 (0.465352E+03 kjoule/mol) - Bq-electron energy -0.193805541 (-.508836E+03 kjoule/mol) - classical energy 0.685989677 (0.180107E+04 kjoule/mol) - total qmmm energy -114.103140768 (-.299578E+06 kjoule/mol) + quantum energy -114.785955734 (-.301371E+06 kjoule/mol) + quantum energy adjusted -114.785955734 (-.301371E+06 kjoule/mol) + quantum energy internal -114.772904562 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.137981472 (0.362270E+03 kjoule/mol) + Bq-electron energy -0.151032644 (-.396536E+03 kjoule/mol) + classical energy 0.683536613 (0.179463E+04 kjoule/mol) + total qmmm energy -114.102419121 (-.299576E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-5.0D-04 hess= 1.6D-04 energy= -114.103141 mode=downhill - new step= 1.53 predicted energy= -114.103188 + step= 1.00 grad=-1.3D-04 hess= 3.1D-05 energy= -114.102419 mode=downhill + new step= 2.13 predicted energy= -114.102459 -------- Step 2 @@ -4195,12 +3824,12 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.02932957 1.63023892 -0.12361911 - 2 H 1.0000 1.91598111 1.02112636 -0.39481173 - 3 H 1.0000 0.80435530 2.23237992 -1.02663404 - 4 O 8.0000 1.38138802 2.42103347 0.99692829 - 5 H 1.0000 0.61003265 2.99810169 1.17934233 - 6 C -0.0249 -0.12991490 0.66719237 0.13544595 + 1 C 6.0000 0.96649028 1.74764682 -0.13600316 + 2 H 1.0000 1.94347455 1.22865427 -0.20134384 + 3 H 1.0000 0.81625808 2.19214762 -1.14878724 + 4 O 8.0000 1.05630066 2.70154659 0.88495339 + 5 H 1.0000 0.15337763 3.01401965 1.08445939 + 6 C -0.0249 -0.12848777 0.68386236 0.12800833 Atomic Mass ----------- @@ -4210,13 +3839,13 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.2985094497 + Effective nuclear repulsion energy (a.u.) 34.5049878615 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 38.8540617572 66.8673799098 13.2058504197 + 32.4383873748 72.7847750201 11.3284331601 Total number of active Bq charges 41 frozen_density,esp T T @@ -4226,56 +3855,56 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ----------------- - Nuclear repulsion energy = 40.1691442769622 - Bq nuclear interaction energy = 0.177984034623064 + Nuclear repulsion energy = 40.3553522127758 + Bq nuclear interaction energy = 0.137963092829338 Caching 1-el integrals - Nuclear repulsion energy = 40.1691442769622 - Bq nuclear interaction energy = 0.177984034623064 - Nuclear repulsion energy = 40.1691442769622 - Bq nuclear interaction energy = 0.177984034623064 - Time after variat. SCF: 32.3 - Time prior to 1st pass: 32.3 - Nuclear repulsion energy = 40.1691442769622 - Bq nuclear interaction energy = 0.177984034623064 - Nuclear repulsion energy = 40.1691442769622 - Bq nuclear interaction energy = 0.177984034623064 - Nuclear repulsion energy = 40.1691442769622 - Bq nuclear interaction energy = 0.177984034623064 - Nuclear repulsion energy = 40.1691442769622 - Bq nuclear interaction energy = 0.177984034623064 - Nuclear repulsion energy = 40.1691442769622 - Bq nuclear interaction energy = 0.177984034623064 - Nuclear repulsion energy = 40.1691442769622 - Bq nuclear interaction energy = 0.177984034623064 + Nuclear repulsion energy = 40.3553522127758 + Bq nuclear interaction energy = 0.137963092829338 + Nuclear repulsion energy = 40.3553522127758 + Bq nuclear interaction energy = 0.137963092829338 + Time after variat. SCF: 31.2 + Time prior to 1st pass: 31.2 + Nuclear repulsion energy = 40.3553522127758 + Bq nuclear interaction energy = 0.137963092829338 + Nuclear repulsion energy = 40.3553522127758 + Bq nuclear interaction energy = 0.137963092829338 + Nuclear repulsion energy = 40.3553522127758 + Bq nuclear interaction energy = 0.137963092829338 + Nuclear repulsion energy = 40.3553522127758 + Bq nuclear interaction energy = 0.137963092829338 + Nuclear repulsion energy = 40.3553522127758 + Bq nuclear interaction energy = 0.137963092829338 + Nuclear repulsion energy = 40.3553522127758 + Bq nuclear interaction energy = 0.137963092829338 - Total DFT energy = -114.789247034196 - One electron energy = -236.905982800475 - Coulomb energy = 96.284037900839 - Exchange-Corr. energy = -14.514430446144 - Nuclear repulsion energy = 40.347128311585 + Total DFT energy = -114.785986305218 + One electron energy = -237.211114675753 + Coulomb energy = 96.447932099245 + Exchange-Corr. energy = -14.516119034315 + Nuclear repulsion energy = 40.493315305605 - Numeric. integr. density = 17.999999794607 + Numeric. integr. density = 18.000000836216 - Total iterative time = 0.8s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.1691442769622 - Bq nuclear interaction energy = 0.177984034623064 + Nuclear repulsion energy = 40.3553522127758 + Bq nuclear interaction energy = 0.137963092829338 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.945151 3.080705 -0.233606 -0.022476 -0.013979 0.006686 - 2 H 3.620679 1.929649 -0.746086 0.003061 -0.000651 -0.001414 - 3 H 1.520011 4.218586 -1.940057 -0.001264 -0.002292 0.000640 - 4 O 2.610445 4.575090 1.883921 0.006965 0.006165 -0.000305 - 5 H 1.152795 5.665591 2.228634 -0.002773 0.000970 0.000180 - 6 H_L 0.391977 1.790400 0.113493 0.032791 0.028032 -0.014783 + 1 C 1.826402 3.302574 -0.257009 -0.010597 -0.008448 0.010842 + 2 H 3.672634 2.321820 -0.380485 0.003257 0.000944 -0.000699 + 3 H 1.542504 4.142558 -2.170893 0.000110 -0.000263 -0.002108 + 4 O 1.996119 5.105183 1.672319 -0.000113 0.002158 -0.007962 + 5 H 0.289842 5.695671 2.049331 -0.000444 -0.001088 0.000343 + 6 H_L 0.359333 1.877298 0.096718 0.021748 0.025229 -0.009891 - Bq nuclear interaction energy = 0.177984034623064 + Bq nuclear interaction energy = 0.137963092829338 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -4284,29 +3913,6 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 2.1799959 Y = 3.8160652 Z = 0.7403176 - - Dipole moment 0.6589633304 A.U. - DMX -0.5131489936 DMXEFC 0.0000000000 - DMY 0.0802116999 DMYEFC 0.0000000000 - DMZ -0.4055574737 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6589633304 A.U. - - Dipole moment 1.6749303777 Debye(s) - DMX -1.3043045006 DMXEFC 0.0000000000 - DMY 0.2038793460 DMYEFC 0.0000000000 - DMZ -1.0308320678 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6749303777 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -4319,19 +3925,19 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.789247034 (-.301379E+06 kjoule/mol) - quantum energy adjusted -114.789247034 (-.301379E+06 kjoule/mol) - quantum energy internal -114.772488692 (-.301335E+06 kjoule/mol) - Bq-nuclear energy 0.177984035 (0.467297E+03 kjoule/mol) - Bq-electron energy -0.194742377 (-.511296E+03 kjoule/mol) - classical energy 0.686060429 (0.180125E+04 kjoule/mol) - total qmmm energy -114.103186605 (-.299578E+06 kjoule/mol) + quantum energy -114.785986305 (-.301371E+06 kjoule/mol) + quantum energy adjusted -114.785986305 (-.301371E+06 kjoule/mol) + quantum energy internal -114.772898532 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.137963093 (0.362222E+03 kjoule/mol) + Bq-electron energy -0.151050866 (-.396584E+03 kjoule/mol) + classical energy 0.683527897 (0.179460E+04 kjoule/mol) + total qmmm energy -114.102458408 (-.299576E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -114.10318660 -3.9D-04 0.01263 0.00498 0.05540 0.15749 39.7 +@ 2 -114.10245841 -1.4D-04 0.00504 0.00214 0.01257 0.03351 35.4 Total number of active Bq charges 41 @@ -4342,58 +3948,56 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ----------------- - Nuclear repulsion energy = 40.2938968727647 - Bq nuclear interaction energy = 0.178706837511885 + Nuclear repulsion energy = 40.3583250986297 + Bq nuclear interaction energy = 0.138906138476990 Caching 1-el integrals - Nuclear repulsion energy = 40.2938968727647 - Bq nuclear interaction energy = 0.178706837511885 - Nuclear repulsion energy = 40.2938968727647 - Bq nuclear interaction energy = 0.178706837511885 - Time after variat. SCF: 33.8 - Time prior to 1st pass: 33.8 - Nuclear repulsion energy = 40.2938968727647 - Bq nuclear interaction energy = 0.178706837511885 - Nuclear repulsion energy = 40.2938968727647 - Bq nuclear interaction energy = 0.178706837511885 - Nuclear repulsion energy = 40.2938968727647 - Bq nuclear interaction energy = 0.178706837511885 - Nuclear repulsion energy = 40.2938968727647 - Bq nuclear interaction energy = 0.178706837511885 - Nuclear repulsion energy = 40.2938968727647 - Bq nuclear interaction energy = 0.178706837511885 - Nuclear repulsion energy = 40.2938968727647 - Bq nuclear interaction energy = 0.178706837511885 + Nuclear repulsion energy = 40.3583250986297 + Bq nuclear interaction energy = 0.138906138476990 + Nuclear repulsion energy = 40.3583250986297 + Bq nuclear interaction energy = 0.138906138476990 + Time after variat. SCF: 32.7 + Time prior to 1st pass: 32.7 + Nuclear repulsion energy = 40.3583250986297 + Bq nuclear interaction energy = 0.138906138476990 + Nuclear repulsion energy = 40.3583250986297 + Bq nuclear interaction energy = 0.138906138476990 + Nuclear repulsion energy = 40.3583250986297 + Bq nuclear interaction energy = 0.138906138476990 + Nuclear repulsion energy = 40.3583250986297 + Bq nuclear interaction energy = 0.138906138476990 + Nuclear repulsion energy = 40.3583250986297 + Bq nuclear interaction energy = 0.138906138476990 - Total DFT energy = -114.789372460688 - One electron energy = -237.146014301751 - Coulomb energy = 96.404781840897 - Exchange-Corr. energy = -14.520743710110 - Nuclear repulsion energy = 40.472603710277 + Total DFT energy = -114.786110017103 + One electron energy = -237.217660366039 + Coulomb energy = 96.450787900628 + Exchange-Corr. energy = -14.516468788798 + Nuclear repulsion energy = 40.497231237107 - Numeric. integr. density = 17.999998494824 + Numeric. integr. density = 17.999999789471 - Total iterative time = 0.9s + Total iterative time = 0.7s - Nuclear repulsion energy = 40.2938968727647 - Bq nuclear interaction energy = 0.178706837511885 - Bq nuclear interaction energy = 0.178706837511885 + Nuclear repulsion energy = 40.3583250986297 + Bq nuclear interaction energy = 0.138906138476990 + Bq nuclear interaction energy = 0.138906138476990 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.789372461 (-.301379E+06 kjoule/mol) - quantum energy adjusted -114.789372461 (-.301379E+06 kjoule/mol) - quantum energy internal -114.772623667 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.178706838 (0.469195E+03 kjoule/mol) - Bq-electron energy -0.195455631 (-.513169E+03 kjoule/mol) - classical energy 0.685936467 (0.180093E+04 kjoule/mol) - total qmmm energy -114.103435994 (-.299579E+06 kjoule/mol) + quantum energy -114.786110017 (-.301371E+06 kjoule/mol) + quantum energy adjusted -114.786110017 (-.301371E+06 kjoule/mol) + quantum energy internal -114.772941681 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.138906138 (0.364698E+03 kjoule/mol) + Bq-electron energy -0.152074475 (-.399272E+03 kjoule/mol) + classical energy 0.683520899 (0.179458E+04 kjoule/mol) + total qmmm energy -114.102589119 (-.299576E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-3.2D-04 hess= 7.2D-05 energy= -114.103436 mode=downhill - new step= 2.23 predicted energy= -114.103545 + step= 1.00 grad=-1.4D-04 hess= 1.2D-05 energy= -114.102589 mode=restrict + new step= 4.00 predicted energy= -114.102840 -------- Step 3 @@ -4407,12 +4011,12 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.03472196 1.63919343 -0.11365972 - 2 H 1.0000 1.92325088 1.05251295 -0.37655054 - 3 H 1.0000 0.81765396 2.24460188 -1.01189981 - 4 O 8.0000 1.37721846 2.41651767 1.00424846 - 5 H 1.0000 0.62014735 2.99918985 1.19204273 - 6 C -0.0249 -0.12458293 0.66864488 0.13638774 + 1 C 6.0000 0.97783816 1.74770730 -0.12841311 + 2 H 1.0000 1.95463581 1.24061293 -0.20042104 + 3 H 1.0000 0.82357199 2.21839612 -1.12763988 + 4 O 8.0000 1.08558614 2.68479202 0.90981611 + 5 H 1.0000 0.18702796 3.02658497 1.08115100 + 6 C -0.0249 -0.12047585 0.68482207 0.12979925 Atomic Mass ----------- @@ -4422,13 +4026,13 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.5751123994 + Effective nuclear repulsion energy (a.u.) 34.5158169798 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 38.9098997744 66.9850365710 13.5157466789 + 33.1079118142 72.6280692833 11.8257319321 Total number of active Bq charges 41 frozen_density,esp T T @@ -4438,56 +4042,56 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ----------------- - Nuclear repulsion energy = 40.4478814168635 - Bq nuclear interaction energy = 0.179602360622858 + Nuclear repulsion energy = 40.3595506957438 + Bq nuclear interaction energy = 0.141819817154294 Caching 1-el integrals - Nuclear repulsion energy = 40.4478814168635 - Bq nuclear interaction energy = 0.179602360622858 - Nuclear repulsion energy = 40.4478814168635 - Bq nuclear interaction energy = 0.179602360622858 - Time after variat. SCF: 34.7 - Time prior to 1st pass: 34.7 - Nuclear repulsion energy = 40.4478814168635 - Bq nuclear interaction energy = 0.179602360622858 - Nuclear repulsion energy = 40.4478814168635 - Bq nuclear interaction energy = 0.179602360622858 - Nuclear repulsion energy = 40.4478814168635 - Bq nuclear interaction energy = 0.179602360622858 - Nuclear repulsion energy = 40.4478814168635 - Bq nuclear interaction energy = 0.179602360622858 - Nuclear repulsion energy = 40.4478814168635 - Bq nuclear interaction energy = 0.179602360622858 - Nuclear repulsion energy = 40.4478814168635 - Bq nuclear interaction energy = 0.179602360622858 + Nuclear repulsion energy = 40.3595506957438 + Bq nuclear interaction energy = 0.141819817154294 + Nuclear repulsion energy = 40.3595506957438 + Bq nuclear interaction energy = 0.141819817154294 + Time after variat. SCF: 33.4 + Time prior to 1st pass: 33.4 + Nuclear repulsion energy = 40.3595506957438 + Bq nuclear interaction energy = 0.141819817154294 + Nuclear repulsion energy = 40.3595506957438 + Bq nuclear interaction energy = 0.141819817154294 + Nuclear repulsion energy = 40.3595506957438 + Bq nuclear interaction energy = 0.141819817154294 + Nuclear repulsion energy = 40.3595506957438 + Bq nuclear interaction energy = 0.141819817154294 + Nuclear repulsion energy = 40.3595506957438 + Bq nuclear interaction energy = 0.141819817154294 + Nuclear repulsion energy = 40.3595506957438 + Bq nuclear interaction energy = 0.141819817154294 - Total DFT energy = -114.789367346224 - One electron energy = -237.441959666537 - Coulomb energy = 96.553647738932 - Exchange-Corr. energy = -14.528539196106 - Nuclear repulsion energy = 40.627483777486 + Total DFT energy = -114.786415281619 + One electron energy = -237.226470066382 + Coulomb energy = 96.456107216851 + Exchange-Corr. energy = -14.517422944987 + Nuclear repulsion energy = 40.501370512898 - Numeric. integr. density = 17.999998332978 + Numeric. integr. density = 18.000000456725 - Total iterative time = 0.8s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.4478814168635 - Bq nuclear interaction energy = 0.179602360622858 + Nuclear repulsion energy = 40.3595506957438 + Bq nuclear interaction energy = 0.141819817154294 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.955341 3.097626 -0.214786 -0.015586 -0.013631 0.007238 - 2 H 3.634417 1.988961 -0.711577 -0.002206 0.005272 0.001318 - 3 H 1.545142 4.241683 -1.912213 0.000116 -0.003325 0.002832 - 4 O 2.602566 4.566556 1.897754 0.000380 0.004404 -0.006358 - 5 H 1.171909 5.667647 2.252634 0.002269 -0.002280 -0.000539 - 6 H_L 0.402086 1.797270 0.120232 0.031334 0.027796 -0.013200 + 1 C 1.847846 3.302688 -0.242666 -0.010665 -0.011589 0.008586 + 2 H 3.693726 2.344418 -0.378741 0.001411 0.003826 0.000882 + 3 H 1.556325 4.192161 -2.130930 0.000214 0.000564 -0.001470 + 4 O 2.051460 5.073521 1.719303 0.002666 0.002637 -0.007140 + 5 H 0.353432 5.719416 2.043079 -0.001007 -0.001973 -0.000794 + 6 H_L 0.376308 1.878618 0.103291 0.021314 0.024997 -0.009415 - Bq nuclear interaction energy = 0.179602360622858 + Bq nuclear interaction energy = 0.141819817154294 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -4496,29 +4100,6 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 2.1836735 Y = 3.8229872 Z = 0.7579109 - - Dipole moment 0.6471937760 A.U. - DMX -0.5015241868 DMXEFC 0.0000000000 - DMY 0.1002041873 DMYEFC 0.0000000000 - DMZ -0.3966010522 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6471937760 A.U. - - Dipole moment 1.6450149282 Debye(s) - DMX -1.2747569657 DMXEFC 0.0000000000 - DMY 0.2546955643 DMYEFC 0.0000000000 - DMZ -1.0080669431 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6450149282 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -4531,19 +4112,19 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.789367346 (-.301379E+06 kjoule/mol) - quantum energy adjusted -114.789367346 (-.301379E+06 kjoule/mol) - quantum energy internal -114.772631190 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.179602361 (0.471546E+03 kjoule/mol) - Bq-electron energy -0.196338517 (-.515487E+03 kjoule/mol) - classical energy 0.685819581 (0.180062E+04 kjoule/mol) - total qmmm energy -114.103547765 (-.299579E+06 kjoule/mol) + quantum energy -114.786415282 (-.301372E+06 kjoule/mol) + quantum energy adjusted -114.786415282 (-.301372E+06 kjoule/mol) + quantum energy internal -114.773000996 (-.301337E+06 kjoule/mol) + Bq-nuclear energy 0.141819817 (0.372348E+03 kjoule/mol) + Bq-electron energy -0.155234103 (-.407567E+03 kjoule/mol) + classical energy 0.683563115 (0.179469E+04 kjoule/mol) + total qmmm energy -114.102852167 (-.299577E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -114.10354777 -3.6D-04 0.00966 0.00422 0.02232 0.05931 42.5 +@ 3 -114.10285217 -3.9D-04 0.00400 0.00154 0.03076 0.06359 37.9 Total number of active Bq charges 41 @@ -4554,58 +4135,58 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ----------------- - Nuclear repulsion energy = 40.4082872101713 - Bq nuclear interaction energy = 0.184418086565622 + Nuclear repulsion energy = 40.3240319114400 + Bq nuclear interaction energy = 0.148045160131042 Caching 1-el integrals - Nuclear repulsion energy = 40.4082872101713 - Bq nuclear interaction energy = 0.184418086565622 - Nuclear repulsion energy = 40.4082872101713 - Bq nuclear interaction energy = 0.184418086565622 - Time after variat. SCF: 36.2 - Time prior to 1st pass: 36.2 - Nuclear repulsion energy = 40.4082872101713 - Bq nuclear interaction energy = 0.184418086565622 - Nuclear repulsion energy = 40.4082872101713 - Bq nuclear interaction energy = 0.184418086565622 - Nuclear repulsion energy = 40.4082872101713 - Bq nuclear interaction energy = 0.184418086565622 - Nuclear repulsion energy = 40.4082872101713 - Bq nuclear interaction energy = 0.184418086565622 - Nuclear repulsion energy = 40.4082872101713 - Bq nuclear interaction energy = 0.184418086565622 - Nuclear repulsion energy = 40.4082872101713 - Bq nuclear interaction energy = 0.184418086565622 + Nuclear repulsion energy = 40.3240319114400 + Bq nuclear interaction energy = 0.148045160131042 + Nuclear repulsion energy = 40.3240319114400 + Bq nuclear interaction energy = 0.148045160131042 + Time after variat. SCF: 34.9 + Time prior to 1st pass: 34.9 + Nuclear repulsion energy = 40.3240319114400 + Bq nuclear interaction energy = 0.148045160131042 + Nuclear repulsion energy = 40.3240319114400 + Bq nuclear interaction energy = 0.148045160131042 + Nuclear repulsion energy = 40.3240319114400 + Bq nuclear interaction energy = 0.148045160131042 + Nuclear repulsion energy = 40.3240319114400 + Bq nuclear interaction energy = 0.148045160131042 + Nuclear repulsion energy = 40.3240319114400 + Bq nuclear interaction energy = 0.148045160131042 + Nuclear repulsion energy = 40.3240319114400 + Bq nuclear interaction energy = 0.148045160131042 - Total DFT energy = -114.789775681385 - One electron energy = -237.374756656212 - Coulomb energy = 96.517185016456 - Exchange-Corr. energy = -14.524909338366 - Nuclear repulsion energy = 40.592705296737 + Total DFT energy = -114.786768476872 + One electron energy = -237.164028343205 + Coulomb energy = 96.420620712671 + Exchange-Corr. energy = -14.515437917909 + Nuclear repulsion energy = 40.472077071571 - Numeric. integr. density = 17.999998643745 + Numeric. integr. density = 18.000000509879 Total iterative time = 0.9s - Nuclear repulsion energy = 40.4082872101713 - Bq nuclear interaction energy = 0.184418086565622 - Bq nuclear interaction energy = 0.184418086565622 + Nuclear repulsion energy = 40.3240319114400 + Bq nuclear interaction energy = 0.148045160131042 + Bq nuclear interaction energy = 0.148045160131042 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.789775681 (-.301381E+06 kjoule/mol) - quantum energy adjusted -114.789775681 (-.301381E+06 kjoule/mol) - quantum energy internal -114.772769043 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.184418087 (0.484190E+03 kjoule/mol) - Bq-electron energy -0.201424725 (-.528841E+03 kjoule/mol) - classical energy 0.685974751 (0.180103E+04 kjoule/mol) - total qmmm energy -114.103800931 (-.299580E+06 kjoule/mol) + quantum energy -114.786768477 (-.301373E+06 kjoule/mol) + quantum energy adjusted -114.786768477 (-.301373E+06 kjoule/mol) + quantum energy internal -114.773012755 (-.301337E+06 kjoule/mol) + Bq-nuclear energy 0.148045160 (0.388693E+03 kjoule/mol) + Bq-electron energy -0.161800882 (-.424808E+03 kjoule/mol) + classical energy 0.683702097 (0.179506E+04 kjoule/mol) + total qmmm energy -114.103066380 (-.299578E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-3.4D-04 hess= 8.5D-05 energy= -114.103801 mode=downhill - new step= 1.99 predicted energy= -114.103884 + step= 1.00 grad=-3.3D-04 hess= 1.2D-04 energy= -114.103066 mode=downhill + new step= 1.40 predicted energy= -114.103086 -------- Step 4 @@ -4619,12 +4200,12 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.05161334 1.64447663 -0.10150759 - 2 H 1.0000 1.93844773 1.05225678 -0.37725135 - 3 H 1.0000 0.82548322 2.29019962 -0.97679245 - 4 O 8.0000 1.40479184 2.37659053 1.04514325 - 5 H 1.0000 0.67314435 3.00449045 1.21487465 - 6 C -0.0249 -0.12252013 0.67732635 0.13606884 + 1 C 6.0000 0.98712061 1.74891868 -0.11379101 + 2 H 1.0000 1.96741181 1.25201692 -0.19575763 + 3 H 1.0000 0.82732328 2.25040595 -1.09606067 + 4 O 8.0000 1.11487438 2.65697256 0.95364607 + 5 H 1.0000 0.22542767 3.04838358 1.07719290 + 6 C -0.0249 -0.11824859 0.68568758 0.13031882 Atomic Mass ----------- @@ -4634,13 +4215,13 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.4977507554 + Effective nuclear repulsion energy (a.u.) 34.4722762034 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 39.6618351515 66.5366197821 14.3799515029 + 33.7596257307 72.3444280804 12.7151198482 Total number of active Bq charges 41 frozen_density,esp T T @@ -4650,56 +4231,56 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ----------------- - Nuclear repulsion energy = 40.3556850269173 - Bq nuclear interaction energy = 0.189263156270348 + Nuclear repulsion energy = 40.3025971615330 + Bq nuclear interaction energy = 0.150600668527464 Caching 1-el integrals - Nuclear repulsion energy = 40.3556850269173 - Bq nuclear interaction energy = 0.189263156270348 - Nuclear repulsion energy = 40.3556850269173 - Bq nuclear interaction energy = 0.189263156270348 - Time after variat. SCF: 37.2 - Time prior to 1st pass: 37.2 - Nuclear repulsion energy = 40.3556850269173 - Bq nuclear interaction energy = 0.189263156270348 - Nuclear repulsion energy = 40.3556850269173 - Bq nuclear interaction energy = 0.189263156270348 - Nuclear repulsion energy = 40.3556850269173 - Bq nuclear interaction energy = 0.189263156270348 - Nuclear repulsion energy = 40.3556850269173 - Bq nuclear interaction energy = 0.189263156270348 - Nuclear repulsion energy = 40.3556850269173 - Bq nuclear interaction energy = 0.189263156270348 - Nuclear repulsion energy = 40.3556850269173 - Bq nuclear interaction energy = 0.189263156270348 + Nuclear repulsion energy = 40.3025971615330 + Bq nuclear interaction energy = 0.150600668527464 + Nuclear repulsion energy = 40.3025971615330 + Bq nuclear interaction energy = 0.150600668527464 + Time after variat. SCF: 35.9 + Time prior to 1st pass: 35.9 + Nuclear repulsion energy = 40.3025971615330 + Bq nuclear interaction energy = 0.150600668527464 + Nuclear repulsion energy = 40.3025971615330 + Bq nuclear interaction energy = 0.150600668527464 + Nuclear repulsion energy = 40.3025971615330 + Bq nuclear interaction energy = 0.150600668527464 + Nuclear repulsion energy = 40.3025971615330 + Bq nuclear interaction energy = 0.150600668527464 + Nuclear repulsion energy = 40.3025971615330 + Bq nuclear interaction energy = 0.150600668527464 + Nuclear repulsion energy = 40.3025971615330 + Bq nuclear interaction energy = 0.150600668527464 - Total DFT energy = -114.790091430524 - One electron energy = -237.282607804535 - Coulomb energy = 96.468071926690 - Exchange-Corr. energy = -14.520503735867 - Nuclear repulsion energy = 40.544948183188 + Total DFT energy = -114.786864114412 + One electron energy = -237.125778991750 + Coulomb energy = 96.399910782836 + Exchange-Corr. energy = -14.514193735558 + Nuclear repulsion energy = 40.453197830060 - Numeric. integr. density = 17.999998947266 + Numeric. integr. density = 18.000000158188 - Total iterative time = 1.0s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.3556850269173 - Bq nuclear interaction energy = 0.189263156270348 + Nuclear repulsion energy = 40.3025971615330 + Bq nuclear interaction energy = 0.150600668527464 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.987261 3.107610 -0.191822 -0.014324 -0.011585 0.006795 - 2 H 3.663135 1.988477 -0.712902 0.000922 0.003302 0.002370 - 3 H 1.559937 4.327850 -1.845870 -0.002052 -0.000292 -0.000025 - 4 O 2.654672 4.491105 1.975034 0.004284 0.000100 -0.006068 - 5 H 1.272058 5.677664 2.295780 -0.001500 0.000894 -0.000346 - 6 H_L 0.414139 1.811807 0.126487 0.028926 0.025651 -0.010960 + 1 C 1.865387 3.304977 -0.215034 -0.012717 -0.012402 0.005068 + 2 H 3.717869 2.365969 -0.369928 0.002109 0.005635 0.002572 + 3 H 1.563414 4.252651 -2.071254 -0.000085 0.000698 -0.001282 + 4 O 2.106807 5.020950 1.802130 0.008123 0.002218 -0.004331 + 5 H 0.425997 5.760610 2.035599 -0.003738 -0.002031 -0.002394 + 6 H_L 0.384396 1.880443 0.112028 0.020049 0.024214 -0.008622 - Bq nuclear interaction energy = 0.189263156270348 + Bq nuclear interaction energy = 0.150600668527464 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -4708,29 +4289,6 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 2.2261227 Y = 3.7989054 Z = 0.8062690 - - Dipole moment 0.6614994045 A.U. - DMX -0.4881432894 DMXEFC 0.0000000000 - DMY 0.1466576805 DMYEFC 0.0000000000 - DMZ -0.4216504665 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6614994045 A.U. - - Dipole moment 1.6813764837 Debye(s) - DMX -1.2407458600 DMXEFC 0.0000000000 - DMY 0.3727694590 DMYEFC 0.0000000000 - DMZ -1.0717366847 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6813764837 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -4743,19 +4301,19 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.790091431 (-.301381E+06 kjoule/mol) - quantum energy adjusted -114.790091431 (-.301381E+06 kjoule/mol) - quantum energy internal -114.772823519 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.189263156 (0.496910E+03 kjoule/mol) - Bq-electron energy -0.206531068 (-.542247E+03 kjoule/mol) - classical energy 0.686218049 (0.180167E+04 kjoule/mol) - total qmmm energy -114.103873381 (-.299580E+06 kjoule/mol) + quantum energy -114.786864114 (-.301373E+06 kjoule/mol) + quantum energy adjusted -114.786864114 (-.301373E+06 kjoule/mol) + quantum energy internal -114.772968965 (-.301336E+06 kjoule/mol) + Bq-nuclear energy 0.150600669 (0.395402E+03 kjoule/mol) + Bq-electron energy -0.164495818 (-.431884E+03 kjoule/mol) + classical energy 0.683785221 (0.179528E+04 kjoule/mol) + total qmmm energy -114.103078894 (-.299578E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -114.10387338 -3.3D-04 0.00879 0.00314 0.04783 0.10015 45.4 +@ 4 -114.10307889 -2.3D-04 0.00525 0.00231 0.04028 0.08283 40.5 Total number of active Bq charges 41 @@ -4766,58 +4324,58 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ----------------- - Nuclear repulsion energy = 40.3749184067608 - Bq nuclear interaction energy = 0.190056065753926 + Nuclear repulsion energy = 40.3138298308614 + Bq nuclear interaction energy = 0.151454860288894 Caching 1-el integrals - Nuclear repulsion energy = 40.3749184067608 - Bq nuclear interaction energy = 0.190056065753926 - Nuclear repulsion energy = 40.3749184067608 - Bq nuclear interaction energy = 0.190056065753926 - Time after variat. SCF: 39.0 - Time prior to 1st pass: 39.0 - Nuclear repulsion energy = 40.3749184067608 - Bq nuclear interaction energy = 0.190056065753926 - Nuclear repulsion energy = 40.3749184067608 - Bq nuclear interaction energy = 0.190056065753926 - Nuclear repulsion energy = 40.3749184067608 - Bq nuclear interaction energy = 0.190056065753926 - Nuclear repulsion energy = 40.3749184067608 - Bq nuclear interaction energy = 0.190056065753926 - Nuclear repulsion energy = 40.3749184067608 - Bq nuclear interaction energy = 0.190056065753926 - Nuclear repulsion energy = 40.3749184067608 - Bq nuclear interaction energy = 0.190056065753926 + Nuclear repulsion energy = 40.3138298308614 + Bq nuclear interaction energy = 0.151454860288894 + Nuclear repulsion energy = 40.3138298308614 + Bq nuclear interaction energy = 0.151454860288894 + Time after variat. SCF: 37.4 + Time prior to 1st pass: 37.4 + Nuclear repulsion energy = 40.3138298308614 + Bq nuclear interaction energy = 0.151454860288894 + Nuclear repulsion energy = 40.3138298308614 + Bq nuclear interaction energy = 0.151454860288894 + Nuclear repulsion energy = 40.3138298308614 + Bq nuclear interaction energy = 0.151454860288894 + Nuclear repulsion energy = 40.3138298308614 + Bq nuclear interaction energy = 0.151454860288894 + Nuclear repulsion energy = 40.3138298308614 + Bq nuclear interaction energy = 0.151454860288894 + Nuclear repulsion energy = 40.3138298308614 + Bq nuclear interaction energy = 0.151454860288894 - Total DFT energy = -114.790093212253 - One electron energy = -237.318271433420 - Coulomb energy = 96.485118279722 - Exchange-Corr. energy = -14.521914531070 - Nuclear repulsion energy = 40.564974472515 + Total DFT energy = -114.787001471413 + One electron energy = -237.147635862622 + Coulomb energy = 96.410697867398 + Exchange-Corr. energy = -14.515348167339 + Nuclear repulsion energy = 40.465284691150 - Numeric. integr. density = 17.999998767832 + Numeric. integr. density = 18.000000068478 - Total iterative time = 1.3s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.3749184067608 - Bq nuclear interaction energy = 0.190056065753926 - Bq nuclear interaction energy = 0.190056065753926 + Nuclear repulsion energy = 40.3138298308614 + Bq nuclear interaction energy = 0.151454860288894 + Bq nuclear interaction energy = 0.151454860288894 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.790093212 (-.301381E+06 kjoule/mol) - quantum energy adjusted -114.790093212 (-.301381E+06 kjoule/mol) - quantum energy internal -114.772839785 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.190056066 (0.498992E+03 kjoule/mol) - Bq-electron energy -0.207309493 (-.544291E+03 kjoule/mol) - classical energy 0.686123275 (0.180142E+04 kjoule/mol) - total qmmm energy -114.103969938 (-.299580E+06 kjoule/mol) + quantum energy -114.787001471 (-.301373E+06 kjoule/mol) + quantum energy adjusted -114.787001471 (-.301373E+06 kjoule/mol) + quantum energy internal -114.773034883 (-.301337E+06 kjoule/mol) + Bq-nuclear energy 0.151454860 (0.397645E+03 kjoule/mol) + Bq-electron energy -0.165421448 (-.434314E+03 kjoule/mol) + classical energy 0.683798682 (0.179531E+04 kjoule/mol) + total qmmm energy -114.103202789 (-.299578E+06 kjoule/mol) ------------------------------------------------------------------------ Line search: - step= 1.00 grad=-1.5D-04 hess= 5.0D-05 energy= -114.103970 mode=downhill - new step= 1.46 predicted energy= -114.103981 + step= 1.00 grad=-1.4D-04 hess= 1.7D-05 energy= -114.103203 mode=restrict + new step= 4.00 predicted energy= -114.103373 -------- Step 5 @@ -4831,12 +4389,12 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.04750982 1.65382098 -0.09526168 - 2 H 1.0000 1.94261538 1.06253028 -0.36931362 - 3 H 1.0000 0.83200558 2.29323615 -0.96988015 - 4 O 8.0000 1.39330104 2.38697826 1.05229238 - 5 H 1.0000 0.66142613 3.00547242 1.22240453 - 6 C -0.0249 -0.12373044 0.67621809 0.13611759 + 1 C 6.0000 0.98718104 1.74716606 -0.10326235 + 2 H 1.0000 1.96417514 1.23518829 -0.20318807 + 3 H 1.0000 0.82882786 2.25905002 -1.07622219 + 4 O 8.0000 1.11456609 2.64890066 0.96823320 + 5 H 1.0000 0.24864860 3.06706943 1.08586371 + 6 C -0.0249 -0.12254302 0.68607064 0.12973679 Atomic Mass ----------- @@ -4846,13 +4404,13 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.5362367651 + Effective nuclear repulsion energy (a.u.) 34.5159145672 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 39.4397061965 66.8266692916 14.6011385813 + 33.7964601950 72.2223531904 13.0948835710 Total number of active Bq charges 41 frozen_density,esp T T @@ -4862,54 +4420,56 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ----------------- - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.190420575914831 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.154014209614822 Caching 1-el integrals - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.190420575914831 - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.190420575914831 - Time after variat. SCF: 40.5 - Time prior to 1st pass: 40.5 - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.190420575914831 - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.190420575914831 - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.190420575914831 - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.190420575914831 - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.190420575914831 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.154014209614822 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.154014209614822 + Time after variat. SCF: 38.3 + Time prior to 1st pass: 38.3 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.154014209614822 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.154014209614822 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.154014209614822 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.154014209614822 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.154014209614822 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.154014209614822 - Total DFT energy = -114.790068118702 - One electron energy = -237.334387042924 - Coulomb energy = 96.492787712669 - Exchange-Corr. energy = -14.522567483144 - Nuclear repulsion energy = 40.574098694697 + Total DFT energy = -114.787255586102 + One electron energy = -237.207894914884 + Coulomb energy = 96.440295444838 + Exchange-Corr. energy = -14.518544672187 + Nuclear repulsion energy = 40.498888556131 - Numeric. integr. density = 17.999998718911 + Numeric. integr. density = 17.999999626528 - Total iterative time = 0.8s + Total iterative time = 0.9s - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.190420575914831 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.154014209614822 DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 1.979507 3.125268 -0.180018 -0.017589 -0.006443 0.005106 - 2 H 3.671011 2.007891 -0.697902 0.003701 0.001729 0.001081 - 3 H 1.572263 4.333588 -1.832808 -0.000554 -0.002670 0.002642 - 4 O 2.632957 4.510735 1.988544 0.000427 0.003512 -0.005273 - 5 H 1.249914 5.679519 2.310010 0.002534 -0.002513 -0.001242 - 6 H_L 0.410260 1.815461 0.129987 0.027546 0.024502 -0.010465 + 1 C 1.865502 3.301665 -0.195138 -0.013203 -0.010775 0.004801 + 2 H 3.711753 2.334167 -0.383970 0.004369 0.002766 0.000520 + 3 H 1.566258 4.268986 -2.033765 0.000293 0.000171 0.000827 + 4 O 2.106225 5.005696 1.829695 -0.003893 0.007045 -0.004088 + 5 H 0.469878 5.795921 2.051985 0.005583 -0.004884 -0.002212 + 6 H_L 0.378676 1.879993 0.117038 0.020588 0.024010 -0.008529 - Bq nuclear interaction energy = 0.190420575914831 + Bq nuclear interaction energy = 0.154014209614822 Calculating forces on classical charges --------------------------------------- Total number of charges 41 @@ -4918,29 +4478,6 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 2.2135636 Y = 3.8152194 Z = 0.8187517 - - Dipole moment 0.6611049826 A.U. - DMX -0.4872041270 DMXEFC 0.0000000000 - DMY 0.1448426253 DMYEFC 0.0000000000 - DMZ -0.4227440721 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6611049826 A.U. - - Dipole moment 1.6803739556 Debye(s) - DMX -1.2383587292 DMXEFC 0.0000000000 - DMY 0.3681560141 DMYEFC 0.0000000000 - DMZ -1.0745163739 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6803739556 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - -------------- Electric field -------------- @@ -4953,19 +4490,19 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -114.790068119 (-.301381E+06 kjoule/mol) - quantum energy adjusted -114.790068119 (-.301381E+06 kjoule/mol) - quantum energy internal -114.772819522 (-.301336E+06 kjoule/mol) - Bq-nuclear energy 0.190420576 (0.499949E+03 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.686087491 (0.180132E+04 kjoule/mol) - total qmmm energy -114.103980628 (-.299580E+06 kjoule/mol) + quantum energy -114.787255586 (-.301374E+06 kjoule/mol) + quantum energy adjusted -114.787255586 (-.301374E+06 kjoule/mol) + quantum energy internal -114.773077591 (-.301337E+06 kjoule/mol) + Bq-nuclear energy 0.154014210 (0.404364E+03 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.683876216 (0.179552E+04 kjoule/mol) + total qmmm energy -114.103379370 (-.299578E+06 kjoule/mol) ------------------------------------------------------------------------ Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.10398063 -1.1D-04 0.00511 0.00231 0.01349 0.02214 49.9 +@ 5 -114.10337937 -3.0D-04 0.00742 0.00287 0.02086 0.04388 43.2 @@ -4976,7 +4513,7 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.10398063 -1.1D-04 0.00511 0.00231 0.01349 0.02214 49.9 +@ 5 -114.10337937 -3.0D-04 0.00742 0.00287 0.02086 0.04388 43.2 @@ -4988,12 +4525,12 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 1.04750982 1.65382098 -0.09526168 - 2 H 1.0000 1.94261538 1.06253028 -0.36931362 - 3 H 1.0000 0.83200558 2.29323615 -0.96988015 - 4 O 8.0000 1.39330104 2.38697826 1.05229238 - 5 H 1.0000 0.66142613 3.00547242 1.22240453 - 6 C -0.0249 -0.12373044 0.67621809 0.13611759 + 1 C 6.0000 0.98718104 1.74716606 -0.10326235 + 2 H 1.0000 1.96417514 1.23518829 -0.20318807 + 3 H 1.0000 0.82882786 2.25905002 -1.07622219 + 4 O 8.0000 1.11456609 2.64890066 0.96823320 + 5 H 1.0000 0.24864860 3.06706943 1.08586371 + 6 C -0.0249 -0.12254302 0.68607064 0.12973679 Atomic Mass ----------- @@ -5003,24 +4540,24 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 O 15.994910 - Effective nuclear repulsion energy (a.u.) 34.5362367651 + Effective nuclear repulsion energy (a.u.) 34.5159145672 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 39.4397061965 66.8266692916 14.6011385813 + 33.7964601950 72.2223531904 13.0948835710 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 H | 1 C | 2.09235 | 1.10722 - 3 H | 1 C | 2.08749 | 1.10465 - 4 O | 1 C | 2.65503 | 1.40498 - 5 H | 4 O | 1.83908 | 0.97320 - 6 C | 1 C | 2.91597 | 1.54306 + 2 H | 1 C | 2.09293 | 1.10753 + 3 H | 1 C | 2.09900 | 1.11074 + 4 O | 1 C | 2.65737 | 1.40622 + 5 H | 4 O | 1.83071 | 0.96877 + 6 C | 1 C | 2.93468 | 1.55296 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== @@ -5032,13 +4569,13 @@ At iterate 5 f= 6.83199D-01 |proj g|= 1.20007D-02 ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 H | 1 C | 3 H | 105.72 - 2 H | 1 C | 4 O | 106.37 - 2 H | 1 C | 6 C | 108.20 - 3 H | 1 C | 4 O | 113.12 - 3 H | 1 C | 6 C | 109.72 - 4 O | 1 C | 6 C | 113.26 - 1 C | 4 O | 5 H | 106.82 + 2 H | 1 C | 3 H | 105.06 + 2 H | 1 C | 4 O | 106.57 + 2 H | 1 C | 6 C | 109.15 + 3 H | 1 C | 4 O | 112.63 + 3 H | 1 C | 6 C | 110.15 + 4 O | 1 C | 6 C | 112.86 + 1 C | 4 O | 5 H | 106.76 ------------------------------------------------------------------------------ number of included internuclear angles: 7 ============================================================================== @@ -5075,8 +4612,8 @@ At X0 0 variables are exactly at the bounds Grid parameters - Maximum number of grid points is 1784 - Number of grid points is 1783 + Maximum number of grid points is 1775 + Number of grid points is 1774 Grid range 0.300000 nm Grid spacing 0.050000 nm Probe radius 0.070000 nm @@ -5090,26 +4627,26 @@ At X0 0 variables are exactly at the bounds Recovering from shell 0 -05/15/11 01:43:13 er shell 1 of 20 -05/15/11 01:43:13 er shell 2 of 20 -05/15/11 01:43:13 er shell 3 of 20 -05/15/11 01:43:13 er shell 4 of 20 -05/15/11 01:43:13 er shell 5 of 20 -05/15/11 01:43:13 er shell 6 of 20 -05/15/11 01:43:13 er shell 7 of 20 -05/15/11 01:43:13 er shell 8 of 20 -05/15/11 01:43:13 er shell 9 of 20 -05/15/11 01:43:13 er shell 10 of 20 -05/15/11 01:43:13 er shell 11 of 20 -05/15/11 01:43:13 er shell 12 of 20 -05/15/11 01:43:13 er shell 13 of 20 -05/15/11 01:43:13 er shell 14 of 20 -05/15/11 01:43:13 er shell 15 of 20 -05/15/11 01:43:13 er shell 16 of 20 -05/15/11 01:43:13 er shell 17 of 20 -05/15/11 01:43:13 er shell 18 of 20 -05/15/11 01:43:13 er shell 19 of 20 -05/15/11 01:43:13 er shell 20 of 20 +10/26/10 20:00:06 er shell 1 of 20 +10/26/10 20:00:06 er shell 2 of 20 +10/26/10 20:00:06 er shell 3 of 20 +10/26/10 20:00:06 er shell 4 of 20 +10/26/10 20:00:06 er shell 5 of 20 +10/26/10 20:00:06 er shell 6 of 20 +10/26/10 20:00:06 er shell 7 of 20 +10/26/10 20:00:06 er shell 8 of 20 +10/26/10 20:00:06 er shell 9 of 20 +10/26/10 20:00:06 er shell 10 of 20 +10/26/10 20:00:06 er shell 11 of 20 +10/26/10 20:00:06 er shell 12 of 20 +10/26/10 20:00:06 er shell 13 of 20 +10/26/10 20:00:06 er shell 14 of 20 +10/26/10 20:00:06 er shell 15 of 20 +10/26/10 20:00:06 er shell 16 of 20 +10/26/10 20:00:06 er shell 17 of 20 +10/26/10 20:00:06 er shell 18 of 20 +10/26/10 20:00:06 er shell 19 of 20 +10/26/10 20:00:06 er shell 20 of 20 Recovery file deleted @@ -5120,46 +4657,40 @@ At X0 0 variables are exactly at the bounds ESP - 1 C 0.105 0.165 -0.010 0.201090 - 2 H 0.194 0.106 -0.037 0.074916 - 3 H 0.083 0.229 -0.097 0.002805 - 4 O 0.139 0.239 0.105 -0.628160 - 5 H 0.066 0.301 0.122 0.396577 - 6 H_ 0.022 0.096 0.007 -0.047228 + 1 C 0.099 0.175 -0.010 0.193957 + 2 H 0.196 0.124 -0.020 0.070441 + 3 H 0.083 0.226 -0.108 0.008766 + 4 O 0.111 0.265 0.097 -0.625991 + 5 H 0.025 0.307 0.109 0.401608 + 6 H_ 0.020 0.099 0.006 -0.048781 ------------ 0.000000 - Dipole moment 0.672944 + Dipole moment 0.657477 - Quadrupole moment Qxx -1.754919 - Qyy 0.971514 - Qzz 0.783405 + Quadrupole moment Qxx -0.392865 + Qyy 0.222807 + Qzz 0.170058 - RMS deviation kJ/mol 0.263010 + RMS deviation kJ/mol 0.268567 - RMS deviation % 45.027316 - 1.97950652326258 3.12526849440496 -0.180018478999865 0.201089535123188 - 3.67101077743695 2.00789108595146 -0.697901537001459 7.491611779134988E-002 - 1.57226257287229 4.33358795713991 -1.83280773193290 2.805204467392408E-003 - 2.63295719148515 4.51073485340949 1.98854425242298 -0.628159626829300 - 1.24991414060265 5.67951934049392 2.31000960624260 0.396577182612249 - 0.410260405608978 1.81546076038612 0.129987114913802 -4.722841316487969E-002 + RMS deviation % 64.261261 using old esp charges using old esp charges ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007612969 (-.199878E+02 kjoule/mol) - quantum energy adjusted -0.007612969 (-.199878E+02 kjoule/mol) - quantum energy internal 0.200056203 (0.525248E+03 kjoule/mol) + quantum energy -0.006300446 (-.165418E+02 kjoule/mol) + quantum energy adjusted -0.006300446 (-.165418E+02 kjoule/mol) + quantum energy internal 0.161891759 (0.425047E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.686087491 (0.180132E+04 kjoule/mol) - total qmmm energy 0.678474522 (0.178133E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.683876216 (0.179552E+04 kjoule/mol) + total qmmm energy 0.677575770 (0.177898E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 0 f= 6.78475D-01 |proj g|= 1.44893D-02 +At iterate 0 f= 6.77576D-01 |proj g|= 1.86081D-02 Total number of active Bq charges 28 frozen_density,esp T T using old esp charges @@ -5167,13 +4698,13 @@ At iterate 0 f= 6.78475D-01 |proj g|= 1.44893D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007834091 (-.205684E+02 kjoule/mol) - quantum energy adjusted -0.007834091 (-.205684E+02 kjoule/mol) - quantum energy internal 0.199835081 (0.524667E+03 kjoule/mol) + quantum energy -0.006344892 (-.166585E+02 kjoule/mol) + quantum energy adjusted -0.006344892 (-.166585E+02 kjoule/mol) + quantum energy internal 0.161847313 (0.424930E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.990330107 (0.260011E+04 kjoule/mol) - total qmmm energy 0.982496016 (0.257954E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 1.029902671 (0.270401E+04 kjoule/mol) + total qmmm energy 1.023557780 (0.268735E+04 kjoule/mol) ------------------------------------------------------------------------ Total number of active Bq charges 28 @@ -5183,21 +4714,21 @@ At iterate 0 f= 6.78475D-01 |proj g|= 1.44893D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007621753 (-.200109E+02 kjoule/mol) - quantum energy adjusted -0.007621753 (-.200109E+02 kjoule/mol) - quantum energy internal 0.200047420 (0.525224E+03 kjoule/mol) + quantum energy -0.006303192 (-.165490E+02 kjoule/mol) + quantum energy adjusted -0.006303192 (-.165490E+02 kjoule/mol) + quantum energy internal 0.161889013 (0.425040E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.685068482 (0.179865E+04 kjoule/mol) - total qmmm energy 0.677446729 (0.177864E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.682779795 (0.179264E+04 kjoule/mol) + total qmmm energy 0.676476603 (0.177609E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 1 f= 6.77447D-01 |proj g|= 1.05402D-02 +At iterate 1 f= 6.76477D-01 |proj g|= 1.33652D-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 0.67744673 6.8D-01 0.01054 0.00329 0.00599 0.02123 50.0 +@ 1 0.67647660 6.8D-01 0.01337 0.00328 0.00582 0.02406 43.3 Total number of active Bq charges 28 @@ -5207,21 +4738,21 @@ At iterate 1 f= 6.77447D-01 |proj g|= 1.05402D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007598368 (-.199495E+02 kjoule/mol) - quantum energy adjusted -0.007598368 (-.199495E+02 kjoule/mol) - quantum energy internal 0.200070804 (0.525286E+03 kjoule/mol) + quantum energy -0.006293515 (-.165236E+02 kjoule/mol) + quantum energy adjusted -0.006293515 (-.165236E+02 kjoule/mol) + quantum energy internal 0.161898689 (0.425065E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.684364086 (0.179680E+04 kjoule/mol) - total qmmm energy 0.676765717 (0.177685E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.682110035 (0.179088E+04 kjoule/mol) + total qmmm energy 0.675816520 (0.177436E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 2 f= 6.76766D-01 |proj g|= 7.82864D-03 +At iterate 2 f= 6.75817D-01 |proj g|= 9.92013D-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 0.67676572 -6.8D-04 0.00783 0.00240 0.00375 0.01647 50.0 +@ 2 0.67581652 -6.6D-04 0.00992 0.00252 0.00343 0.01536 43.3 Total number of active Bq charges 28 @@ -5231,21 +4762,21 @@ At iterate 2 f= 6.76766D-01 |proj g|= 7.82864D-03 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007561897 (-.198538E+02 kjoule/mol) - quantum energy adjusted -0.007561897 (-.198538E+02 kjoule/mol) - quantum energy internal 0.200107276 (0.525382E+03 kjoule/mol) + quantum energy -0.006278048 (-.164830E+02 kjoule/mol) + quantum energy adjusted -0.006278048 (-.164830E+02 kjoule/mol) + quantum energy internal 0.161914157 (0.425106E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.683156692 (0.179363E+04 kjoule/mol) - total qmmm energy 0.675594796 (0.177377E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.680683826 (0.178714E+04 kjoule/mol) + total qmmm energy 0.674405778 (0.177065E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 3 f= 6.75595D-01 |proj g|= 7.31006D-03 +At iterate 3 f= 6.74406D-01 |proj g|= 7.86986D-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 0.67559480 -1.2D-03 0.00731 0.00237 0.01381 0.06039 50.0 +@ 3 0.67440578 -1.4D-03 0.00787 0.00261 0.01569 0.06769 43.3 Total number of active Bq charges 28 @@ -5255,21 +4786,21 @@ At iterate 3 f= 6.75595D-01 |proj g|= 7.31006D-03 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007498627 (-.196876E+02 kjoule/mol) - quantum energy adjusted -0.007498627 (-.196876E+02 kjoule/mol) - quantum energy internal 0.200170546 (0.525548E+03 kjoule/mol) + quantum energy -0.006244983 (-.163962E+02 kjoule/mol) + quantum energy adjusted -0.006244983 (-.163962E+02 kjoule/mol) + quantum energy internal 0.161947221 (0.425192E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.682520030 (0.179196E+04 kjoule/mol) - total qmmm energy 0.675021403 (0.177227E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.680208087 (0.178589E+04 kjoule/mol) + total qmmm energy 0.673963104 (0.176949E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 4 f= 6.75021D-01 |proj g|= 1.26285D-02 +At iterate 4 f= 6.73963D-01 |proj g|= 1.80424D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 0.67502140 -5.7D-04 0.01263 0.00340 0.00998 0.03027 50.0 +@ 4 0.67396310 -4.4D-04 0.01804 0.00403 0.01135 0.03456 43.3 Total number of active Bq charges 28 @@ -5279,21 +4810,21 @@ At iterate 4 f= 6.75021D-01 |proj g|= 1.26285D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy -0.007503091 (-.196994E+02 kjoule/mol) - quantum energy adjusted -0.007503091 (-.196994E+02 kjoule/mol) - quantum energy internal 0.200166081 (0.525536E+03 kjoule/mol) + quantum energy -0.006251221 (-.164126E+02 kjoule/mol) + quantum energy adjusted -0.006251221 (-.164126E+02 kjoule/mol) + quantum energy internal 0.161940983 (0.425176E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.681861099 (0.179023E+04 kjoule/mol) - total qmmm energy 0.674358008 (0.177053E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.679464633 (0.178393E+04 kjoule/mol) + total qmmm energy 0.673213412 (0.176752E+04 kjoule/mol) ------------------------------------------------------------------------ -At iterate 5 f= 6.74358D-01 |proj g|= 1.13785D-02 +At iterate 5 f= 6.73213D-01 |proj g|= 1.02215D-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 0.67435801 -6.6D-04 0.01138 0.00292 0.00589 0.01900 50.1 +@ 5 0.67321341 -7.5D-04 0.01022 0.00315 0.00540 0.01992 43.4 @ @@ -5310,13 +4841,13 @@ At iterate 5 f= 6.74358D-01 |proj g|= 1.13785D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002718104 (0.713638E+01 kjoule/mol) - quantum energy adjusted 0.002718104 (0.713638E+01 kjoule/mol) - quantum energy internal 0.210387276 (0.552372E+03 kjoule/mol) + quantum energy 0.003345609 (0.878390E+01 kjoule/mol) + quantum energy adjusted 0.003345609 (0.878390E+01 kjoule/mol) + quantum energy internal 0.171537814 (0.450373E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.682189272 (0.179109E+04 kjoule/mol) - total qmmm energy 0.684907375 (0.179822E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.679477917 (0.178397E+04 kjoule/mol) + total qmmm energy 0.682823526 (0.179275E+04 kjoule/mol) ------------------------------------------------------------------------ Total number of active Bq charges 12 @@ -5326,16 +4857,16 @@ At iterate 5 f= 6.74358D-01 |proj g|= 1.13785D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002712906 (0.712273E+01 kjoule/mol) - quantum energy adjusted 0.002712906 (0.712273E+01 kjoule/mol) - quantum energy internal 0.210382078 (0.552358E+03 kjoule/mol) + quantum energy 0.003312923 (0.869808E+01 kjoule/mol) + quantum energy adjusted 0.003312923 (0.869808E+01 kjoule/mol) + quantum energy internal 0.171505128 (0.450287E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.681990004 (0.179056E+04 kjoule/mol) - total qmmm energy 0.684702910 (0.179769E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.679274872 (0.178344E+04 kjoule/mol) + total qmmm energy 0.682587795 (0.179213E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 1 0.68470291 -2.0D-04 0.00000 0.01882 0.02492 +@ 1 0.68258780 -2.4D-04 0.00000 0.01870 0.02739 Total number of active Bq charges 12 frozen_density,esp T T using old esp charges @@ -5343,16 +4874,16 @@ At iterate 5 f= 6.74358D-01 |proj g|= 1.13785D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002704437 (0.710050E+01 kjoule/mol) - quantum energy adjusted 0.002704437 (0.710050E+01 kjoule/mol) - quantum energy internal 0.210373609 (0.552336E+03 kjoule/mol) + quantum energy 0.003273045 (0.859338E+01 kjoule/mol) + quantum energy adjusted 0.003273045 (0.859338E+01 kjoule/mol) + quantum energy internal 0.171465249 (0.450182E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.681776246 (0.179000E+04 kjoule/mol) - total qmmm energy 0.684480683 (0.179710E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.679057756 (0.178287E+04 kjoule/mol) + total qmmm energy 0.682330801 (0.179146E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 2 0.68448068 -2.2D-04 0.00000 0.01884 0.02873 +@ 2 0.68233080 -2.6D-04 0.00000 0.01871 0.03149 Total number of active Bq charges 12 frozen_density,esp T T using old esp charges @@ -5360,16 +4891,16 @@ At iterate 5 f= 6.74358D-01 |proj g|= 1.13785D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002691562 (0.706670E+01 kjoule/mol) - quantum energy adjusted 0.002691562 (0.706670E+01 kjoule/mol) - quantum energy internal 0.210360734 (0.552302E+03 kjoule/mol) + quantum energy 0.003224613 (0.846622E+01 kjoule/mol) + quantum energy adjusted 0.003224613 (0.846622E+01 kjoule/mol) + quantum energy internal 0.171416818 (0.450055E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.681551616 (0.178941E+04 kjoule/mol) - total qmmm energy 0.684243178 (0.179648E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.678830672 (0.178227E+04 kjoule/mol) + total qmmm energy 0.682055285 (0.179074E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 3 0.68424318 -2.4D-04 0.00000 0.01885 0.03286 +@ 3 0.68205529 -2.8D-04 0.00000 0.01873 0.03587 Total number of active Bq charges 12 frozen_density,esp T T using old esp charges @@ -5377,16 +4908,16 @@ At iterate 5 f= 6.74358D-01 |proj g|= 1.13785D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002672972 (0.701789E+01 kjoule/mol) - quantum energy adjusted 0.002672972 (0.701789E+01 kjoule/mol) - quantum energy internal 0.210342144 (0.552253E+03 kjoule/mol) + quantum energy 0.003166217 (0.831290E+01 kjoule/mol) + quantum energy adjusted 0.003166217 (0.831290E+01 kjoule/mol) + quantum energy internal 0.171358422 (0.449902E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.681321198 (0.178881E+04 kjoule/mol) - total qmmm energy 0.683994169 (0.179583E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.678599312 (0.178166E+04 kjoule/mol) + total qmmm energy 0.681765529 (0.178998E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 4 0.68399417 -2.5D-04 0.00000 0.01887 0.03720 +@ 4 0.68176553 -2.9D-04 0.00000 0.01875 0.04039 Total number of active Bq charges 12 frozen_density,esp T T using old esp charges @@ -5394,16 +4925,16 @@ At iterate 5 f= 6.74358D-01 |proj g|= 1.13785D-02 ------------------------------------------------------------------------ QM/MM Energy ------------------------------------------------------------------------ - quantum energy 0.002647264 (0.695039E+01 kjoule/mol) - quantum energy adjusted 0.002647264 (0.695039E+01 kjoule/mol) - quantum energy internal 0.210316436 (0.552186E+03 kjoule/mol) + quantum energy 0.003096536 (0.812995E+01 kjoule/mol) + quantum energy adjusted 0.003096536 (0.812995E+01 kjoule/mol) + quantum energy internal 0.171288740 (0.449719E+03 kjoule/mol) Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) - Bq-electron energy -0.207669172 (-.545235E+03 kjoule/mol) - classical energy 0.681013463 (0.178800E+04 kjoule/mol) - total qmmm energy 0.683660727 (0.179495E+04 kjoule/mol) + Bq-electron energy -0.168192205 (-.441589E+03 kjoule/mol) + classical energy 0.678296180 (0.178087E+04 kjoule/mol) + total qmmm energy 0.681392715 (0.178900E+04 kjoule/mol) ------------------------------------------------------------------------ -@ 5 0.68366073 -3.3D-04 0.00000 0.01891 0.04156 +@ 5 0.68139272 -3.7D-04 0.00000 0.01879 0.04484 Total number of active Bq charges 41 frozen_density,esp T T disabling frozen_density,esp due to active qm atoms @@ -5412,51 +4943,49 @@ At iterate 5 f= 6.74358D-01 |proj g|= 1.13785D-02 ----------------- - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.185705737994550 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.155877606940772 Caching 1-el integrals - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.185705737994550 - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.185705737994550 - Time after variat. SCF: 42.8 - Time prior to 1st pass: 42.8 - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.185705737994550 - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.185705737994550 - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.185705737994550 - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.185705737994550 - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.185705737994550 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.155877606940772 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.155877606940772 + Time after variat. SCF: 40.0 + Time prior to 1st pass: 40.0 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.155877606940772 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.155877606940772 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.155877606940772 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.155877606940772 - Total DFT energy = -114.789921351515 - One electron energy = -237.328396888786 - Coulomb energy = 96.491657388021 - Exchange-Corr. energy = -14.522565707526 - Nuclear repulsion energy = 40.569383856777 + Total DFT energy = -114.787369308930 + One electron energy = -237.209947729935 + Coulomb energy = 96.440462629540 + Exchange-Corr. energy = -14.518636161992 + Nuclear repulsion energy = 40.500751953456 - Numeric. integr. density = 17.999998715996 + Numeric. integr. density = 17.999999624149 - Total iterative time = 0.9s + Total iterative time = 0.6s - Nuclear repulsion energy = 40.3836781187821 - Bq nuclear interaction energy = 0.185705737994550 - Bq nuclear interaction energy = 0.185705737994550 + Nuclear repulsion energy = 40.3448743465157 + Bq nuclear interaction energy = 0.155877606940772 + Bq nuclear interaction energy = 0.155877606940772 @------------------------------------------------------------------------ @ QM/MM Energy @------------------------------------------------------------------------ -@ quantum energy -114.789921352 (-.301381E+06 kjoule/mol) -@ quantum energy adjusted -114.789921352 (-.301381E+06 kjoule/mol) -@ quantum energy internal -114.772782087 (-.301336E+06 kjoule/mol) -@ Bq-nuclear energy 0.185705738 (0.487570E+03 kjoule/mol) -@ Bq-electron energy -0.202845003 (-.532570E+03 kjoule/mol) -@ classical energy 0.681013463 (0.178800E+04 kjoule/mol) -@ total qmmm energy -114.108907888 (-.299593E+06 kjoule/mol) +@ quantum energy -114.787369309 (-.301374E+06 kjoule/mol) +@ quantum energy adjusted -114.787369309 (-.301374E+06 kjoule/mol) +@ quantum energy internal -114.773043533 (-.301337E+06 kjoule/mol) +@ Bq-nuclear energy 0.155877607 (0.409257E+03 kjoule/mol) +@ Bq-electron energy -0.170203382 (-.446869E+03 kjoule/mol) +@ classical energy 0.678296180 (0.178087E+04 kjoule/mol) +@ total qmmm energy -114.109073129 (-.299593E+06 kjoule/mol) @------------------------------------------------------------------------ @------------------------------------------------ @@ -5464,7 +4993,7 @@ At iterate 5 f= 6.74358D-01 |proj g|= 1.13785D-02 @ OPTIMIZATION FINISHED @ - Task times cpu: 44.3s wall: 52.2s + Task times cpu: 40.7s wall: 44.2s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -5475,10 +5004,10 @@ At iterate 5 f= 6.74358D-01 |proj g|= 1.13785D-02 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3536 3536 2.53e+05 3.29e+04 6.73e+04 0 0 1.65e+04 -number of processes/call 1.14e+00 1.19e+00 1.07e+00 0.00e+00 0.00e+00 -bytes total: 1.04e+08 1.77e+07 4.72e+07 0.00e+00 0.00e+00 1.32e+05 -bytes remote: 6.73e+07 6.76e+06 3.13e+07 0.00e+00 0.00e+00 0.00e+00 +calls: 3611 3611 2.37e+05 7333 6.06e+04 0 0 1.52e+04 +number of processes/call 1.10e+00 1.75e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 8.17e+07 1.68e+07 2.71e+07 0.00e+00 0.00e+00 1.22e+05 +bytes remote: 4.83e+07 5.82e+06 1.68e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 303672 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -5531,4 +5060,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 44.4s wall: 52.3s + Total times cpu: 40.7s wall: 44.2s diff --git a/src/property/prp.F b/src/property/prp.F index 4df4f322b5..1258ec66f2 100644 --- a/src/property/prp.F +++ b/src/property/prp.F @@ -5,7 +5,7 @@ c ... jochen: added some response stuff here - implicit double precision (a-h,o-z) + implicit none #include "nwc_const.fh" #include "errquit.fh" #include "mafdecls.fh" @@ -14,13 +14,20 @@ c ... jochen: added some response stuff here #include "stdio.fh" #include "int_nbf.fh" #include "zora.fh" ! FA-09-24-10 - integer rtdb + integer rtdb ! runtime database handle + integer basis ! basis set "object" handle + integer geom ! geometry "object" handle logical status logical some logical out integer iopt c Modified by Fredy Aquino to Add EFG-ZORA4,G-shifts-ZORA - data nodip,noqdp,nootp,nopop,nospin,nodpl,nodhp,nod2hp, + integer + & nodip,noqdp,nootp,nopop,nospin,nodpl,nodhp,nod2hp, + 1 nofpl,nofhp,nof2hp,nosos,noelp,noelf,noelfg,noelfgZ4,noden, + 2 nogiao,nogshift,noston,nospinspin,noaoresponse,noboysloc, + 3 nopmloc + data nodip,noqdp,nootp,nopop,nospin,nodpl,nodhp,nod2hp, 1 nofpl,nofhp,nof2hp,nosos,noelp,noelf,noelfg,noelfgZ4,noden, 2 nogiao,nogshift,noston,nospinspin,noaoresponse,noboysloc, 3 nopmloc @@ -32,14 +39,13 @@ c some =.true. some =some.or.out some =some.and.ga_nodeid().eq.0 - noloc = 0 c status=rtdb_get(rtdb,'prop:dipole',MT_INT,1,nodip) !done status=rtdb_get(rtdb,'prop:quadrupole',MT_INT,1,noqdp) !done status=rtdb_get(rtdb,'prop:octupole',MT_INT,1,nootp) !done status=rtdb_get(rtdb,'prop:mulliken',MT_INT,1,nopop) !done status=rtdb_get(rtdb,'prop:hyperfine',MT_INT,1,nospin) !done - status=rtdb_get(rtdb,'prop:boyslocalization',MT_INT,1,nobloc) + status=rtdb_get(rtdb,'prop:boyslocalization',MT_INT,1,noboysloc) status=rtdb_get(rtdb,'prop:pmlocalization',MT_INT,1,nopmloc) status=rtdb_get(rtdb,'prop:esp',MT_INT,1,noelp) !done status=rtdb_get(rtdb,'prop:efield',MT_INT,1,noelf) !done @@ -83,7 +89,7 @@ c c c ----- dipole moment ----- c - if(nodip.eq.0.or.noloc.eq.0.or.nodpl.eq.0) + if(nodip.eq.0.or.nopmloc.eq.0.or.noboysloc.eq.0.or.nodpl.eq.0) & call hnd_mtpole(rtdb,basis,geom,1) c c ----- quadrupole moment ----- @@ -220,9 +226,9 @@ c c c ----- boys orbital localization ----- c - noloc=1 -! if(noloc.eq.0) call hnd_boyloc -! if(noloc.eq.0) call hnd_mulken(rtdb,basis,geom) + noboysloc=1 +! if(noboysloc.eq.0) call hnd_boyloc +! if(noboysloc.eq.0) call hnd_mulken(rtdb,basis,geom) c return end