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