From fc2f622000a068b60c7f67500a9290d505f58b44 Mon Sep 17 00:00:00 2001 From: Huub Van Dam Date: Wed, 25 Sep 2013 05:04:07 +0000 Subject: [PATCH] HvD: Updating the baselines to get the molecular orientations right. --- QA/tests/cosmo_h3co/cosmo_h3co.out | 1544 +-- QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out | 3188 +++--- QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.out | 3674 +++--- QA/tests/dft_mpw1k/dft_mpw1k.out | 3177 +++--- QA/tests/dft_s12gh/dft_s12gh.out | 4997 ++++----- QA/tests/dielsalder/dielsalder.out | 2300 ++-- QA/tests/h2o_opt/h2o_opt.out | 11169 ++++++++++--------- QA/tests/sadsmall/sadsmall.out | 542 +- 8 files changed, 15582 insertions(+), 15009 deletions(-) diff --git a/QA/tests/cosmo_h3co/cosmo_h3co.out b/QA/tests/cosmo_h3co/cosmo_h3co.out index bbd4bdbd68..3f2603725d 100644 --- a/QA/tests/cosmo_h3co/cosmo_h3co.out +++ b/QA/tests/cosmo_h3co/cosmo_h3co.out @@ -68,17 +68,17 @@ task scf optimize --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem - date = Wed Aug 28 15:52:46 2013 + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 24 14:23:16 2013 - compiled = Wed_Aug_28_14:31:40_2013 - source = /home/d3y133/nwchem-dev/nwchem-ref + compiled = Tue_Sep_24_14:15:10_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 nwchem branch = Development - nwchem revision = 24360 - ga revision = 10388 + nwchem revision = 24582 + ga revision = 10418 input = cosmo_h3co.nw prefix = h3co_dat. - data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.db status = startup nproc = 4 time left = -1s @@ -99,8 +99,8 @@ task scf optimize Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir @@ -128,11 +128,11 @@ task scf optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.79341743 - 2 c 6.0000 0.00000000 0.00000000 -0.55999407 - 3 h 1.0000 0.71491134 0.71491134 -0.99579167 - 4 h 1.0000 -0.97658705 0.26167571 -0.99579167 - 5 h 1.0000 0.26167571 -0.97658705 -0.99579167 + 1 o 8.0000 0.00000000 0.00000000 -0.79341743 + 2 c 6.0000 0.00000000 0.00000000 0.55999407 + 3 h 1.0000 0.71491134 0.71491134 0.99579167 + 4 h 1.0000 0.26167571 -0.97658705 0.99579167 + 5 h 1.0000 -0.97658705 0.26167571 0.99579167 Atomic Mass ----------- @@ -187,11 +187,11 @@ task scf optimize ------------------- 5 geometry - o 0.00000000 0.00000000 0.79341743 - c 0.00000000 0.00000000 -0.55999407 - h 0.71491134 0.71491134 -0.99579167 - h -0.97658705 0.26167571 -0.99579167 - h 0.26167571 -0.97658705 -0.99579167 + o 0.00000000 0.00000000 -0.79341743 + c 0.00000000 0.00000000 0.55999407 + h 0.71491134 0.71491134 0.99579167 + h 0.26167571 -0.97658705 0.99579167 + h -0.97658705 0.26167571 0.99579167 ============================================================================== internuclear distances @@ -226,7 +226,7 @@ task scf optimize library name resolved from: environment - library file name is: + library file name is: @@ -289,11 +289,11 @@ task scf optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.79341743 - 2 c 6.0000 0.00000000 0.00000000 -0.55999407 - 3 h 1.0000 0.71491134 0.71491134 -0.99579167 - 4 h 1.0000 -0.97658705 0.26167571 -0.99579167 - 5 h 1.0000 0.26167571 -0.97658705 -0.99579167 + 1 o 8.0000 0.00000000 0.00000000 -0.79341743 + 2 c 6.0000 0.00000000 0.00000000 0.55999407 + 3 h 1.0000 0.71491134 0.71491134 0.99579167 + 4 h 1.0000 0.26167571 -0.97658705 0.99579167 + 5 h 1.0000 -0.97658705 0.26167571 0.99579167 Atomic Mass ----------- @@ -420,11 +420,11 @@ task scf optimize -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.49934154 1.720 - 2 0.00000000 0.00000000 -1.05823535 2.000 - 3 1.35098654 1.35098654 -1.88177340 1.300 - 4 -1.84548193 0.49449539 -1.88177340 1.300 - 5 0.49449539 -1.84548193 -1.88177340 1.300 + 1 0.00000000 0.00000000 -1.49934154 1.720 + 2 0.00000000 0.00000000 1.05823535 2.000 + 3 1.35098654 1.35098654 1.88177340 1.300 + 4 0.49449539 -1.84548193 1.88177340 1.300 + 5 -1.84548193 0.49449539 1.88177340 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -454,7 +454,7 @@ task scf optimize charge = -1.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -511,7 +511,7 @@ task scf optimize 16 a1 17 a1 18 e 19 e - Starting SCF solution at 1.2s + Starting SCF solution at 1.1s @@ -528,9 +528,9 @@ task scf optimize #quartets = 6.629D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 326 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -540,38 +540,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -114.2840465886 1.28D+00 4.83D-01 0.1 - 2 -114.3777046319 2.00D-01 8.02D-02 0.2 - 3 -114.3810582621 1.34D-02 5.65D-03 0.2 + 2 -114.3777046319 2.00D-01 8.02D-02 0.1 + 3 -114.3810582621 1.34D-02 5.65D-03 0.1 4 -114.3810797776 1.19D-04 4.35D-05 0.2 5 -114.3810797792 8.48D-06 3.36D-06 0.2 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5097380536 1.33D-01 5.66D-02 0.3 - 2 -114.5128420073 2.58D-02 1.31D-02 0.3 - 3 -114.5129268117 4.66D-03 2.35D-03 0.4 - 4 -114.5129248885 8.19D-04 3.94D-04 0.5 - 5 -114.5129240346 1.43D-04 6.95D-05 0.5 - 6 -114.5129238572 2.50D-05 1.25D-05 0.6 + 1 -114.5097380448 1.33D-01 5.66D-02 0.2 + 2 -114.5128420068 2.58D-02 1.31D-02 0.3 + 3 -114.5129268107 4.66D-03 2.35D-03 0.3 + 4 -114.5129248882 8.19D-04 3.94D-04 0.4 + 5 -114.5129240338 1.43D-04 6.95D-05 0.4 + 6 -114.5129238570 2.51D-05 1.25D-05 0.5 COSMO solvation results ----------------------- gas phase energy = -114.3810797792 - sol phase energy = -114.5129238572 - (electrostatic) solvation energy = 0.1318440780 ( 82.73 kcal/mol) + sol phase energy = -114.5129238570 + (electrostatic) solvation energy = 0.1318440778 ( 82.73 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.512923857169 - One-electron energy = -235.086046550413 - Two-electron energy = 81.749504815647 + Total SCF energy = -114.512923857003 + One-electron energy = -235.086046523475 + Two-electron energy = 81.749504795205 Nuclear repulsion energy = 34.505872551266 - Time for solution = 0.5s + Time for solution = 0.4s @@ -617,166 +617,164 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121488D+01 Symmetry=a1 - MO Center= -3.4D-21, -1.7D-21, -5.6D-01, r^2= 2.7D-02 + MO Center= 2.0D-20, -2.5D-20, 5.6D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995806 2 C s Vector 3 Occ=2.000000D+00 E=-1.185358D+00 Symmetry=a1 - MO Center= -4.6D-18, -3.1D-18, 4.4D-01, r^2= 6.5D-01 + MO Center= -1.5D-18, -1.2D-18, -4.4D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.438183 1 O s 2 0.419884 1 O s 1 -0.195139 1 O s 17 0.190338 2 C s Vector 4 Occ=2.000000D+00 E=-8.286913D-01 Symmetry=a1 - MO Center= 1.2D-17, 1.7D-17, -6.0D-01, r^2= 1.4D+00 + MO Center= -2.4D-17, -6.9D-18, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.307986 1 O s 17 -0.306724 2 C s 21 -0.305455 2 C s 2 0.196440 1 O s - 20 0.165227 2 C pz 16 0.158445 2 C s + 20 -0.165227 2 C pz 16 0.158445 2 C s Vector 5 Occ=2.000000D+00 E=-5.461560D-01 Symmetry=e - MO Center= -1.9D-01, -5.8D-02, -4.9D-01, r^2= 1.4D+00 + MO Center= -8.0D-03, 2.0D-01, 4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.339931 2 C px 33 -0.226159 4 H s - 34 -0.210858 4 H s 19 -0.204756 2 C py - 3 0.200663 1 O px 35 0.169472 5 H s - 22 0.162635 2 C px 36 0.158007 5 H s + 18 0.369636 2 C px 3 0.218198 1 O px + 31 0.215558 3 H s 32 0.200975 3 H s + 35 -0.189584 5 H s 22 0.176846 2 C px + 36 -0.176758 5 H s Vector 6 Occ=2.000000D+00 E=-5.461560D-01 Symmetry=e - MO Center= 1.9D-01, 5.8D-02, -4.9D-01, r^2= 1.4D+00 + MO Center= 8.0D-03, -2.0D-01, 4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.339931 2 C py 31 0.228417 3 H s - 32 0.212964 3 H s 18 0.204756 2 C px - 4 0.200663 1 O py 23 0.162635 2 C py - 35 -0.163301 5 H s 36 -0.152253 5 H s + 19 0.369636 2 C py 33 -0.233909 4 H s + 4 0.218198 1 O py 34 -0.218084 4 H s + 23 0.176846 2 C py Vector 7 Occ=2.000000D+00 E=-4.691601D-01 Symmetry=a1 - MO Center= 4.8D-18, -5.2D-18, 4.7D-01, r^2= 1.2D+00 + MO Center= -3.5D-18, -3.0D-18, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.468019 1 O pz 20 -0.363473 2 C pz - 6 0.349466 1 O s 9 0.341492 1 O pz + 6 -0.349466 1 O s 9 0.341492 1 O pz Vector 8 Occ=2.000000D+00 E=-3.075567D-01 Symmetry=e - MO Center= -8.9D-02, -1.9D-03, 4.0D-01, r^2= 1.4D+00 + MO Center= 5.3D-02, 7.2D-02, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.506350 1 O px 7 0.472953 1 O px - 34 0.280743 4 H s 4 -0.216136 1 O py - 8 -0.201880 1 O py 36 -0.175040 5 H s - 33 0.167727 4 H s + 3 0.417715 1 O px 7 0.390164 1 O px + 4 0.358635 1 O py 8 0.334980 1 O py + 32 -0.282765 3 H s 31 -0.168935 3 H s + 36 0.160018 5 H s Vector 9 Occ=2.000000D+00 E=-3.075567D-01 Symmetry=e - MO Center= 8.9D-02, 1.9D-03, 4.0D-01, r^2= 1.4D+00 + MO Center= -5.3D-02, -7.2D-02, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.506350 1 O py 8 0.472953 1 O py - 32 -0.263147 3 H s 36 0.223115 5 H s - 3 0.216136 1 O px 7 0.201880 1 O px - 31 -0.157214 3 H s + 4 0.417715 1 O py 8 0.390164 1 O py + 3 -0.358635 1 O px 7 -0.334980 1 O px + 34 0.255641 4 H s 36 -0.234123 5 H s + 33 0.152730 4 H s Vector 10 Occ=0.000000D+00 E= 2.792118D-01 Symmetry=a1 - MO Center= 0.0D+00, 1.1D-16, -1.1D+00, r^2= 3.6D+00 + MO Center= 1.1D-16, 1.4D-16, 1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.470827 2 C s 32 -1.243970 3 H s 34 -1.243970 4 H s 36 -1.243970 5 H s - 24 -0.807119 2 C pz 20 -0.176518 2 C pz + 24 0.807119 2 C pz 20 0.176518 2 C pz Vector 11 Occ=0.000000D+00 E= 3.637471D-01 Symmetry=e - MO Center= 2.5D-02, 4.7D-01, -9.6D-01, r^2= 3.0D+00 + MO Center= -4.5D-01, 1.4D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.778130 3 H s 34 -1.480261 4 H s - 22 -1.382680 2 C px 23 -0.615532 2 C py - 18 -0.338869 2 C px 7 0.299425 1 O px - 36 -0.297868 5 H s 19 -0.150855 2 C py + 36 1.904427 5 H s 22 1.467982 2 C px + 32 -0.978481 3 H s 34 -0.925946 4 H s + 23 -0.368392 2 C py 18 0.359774 2 C px + 7 -0.317897 1 O px Vector 12 Occ=0.000000D+00 E= 3.637471D-01 Symmetry=e - MO Center= -2.5D-02, -4.7D-01, -9.6D-01, r^2= 3.0D+00 + MO Center= 4.5D-01, -1.4D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.881233 5 H s 23 1.382680 2 C py - 34 -1.198578 4 H s 32 -0.682655 3 H s - 22 -0.615532 2 C px 19 0.338869 2 C py - 8 -0.299425 1 O py 18 -0.150855 2 C px + 34 -1.664448 4 H s 32 1.634117 3 H s + 23 -1.467982 2 C py 22 -0.368392 2 C px + 19 -0.359774 2 C py 8 0.317897 1 O py Vector 13 Occ=0.000000D+00 E= 4.156208D-01 Symmetry=a1 - MO Center= -1.5D-17, -1.3D-18, -6.5D-01, r^2= 2.6D+00 + MO Center= 7.4D-17, -5.9D-17, 6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.796255 1 O s 24 -1.732646 2 C pz - 21 -1.636166 2 C s 9 -0.985576 1 O pz - 5 -0.201952 1 O pz + 6 1.796255 1 O s 24 1.732646 2 C pz + 21 -1.636166 2 C s 9 0.985576 1 O pz + 5 0.201952 1 O pz Vector 14 Occ=0.000000D+00 E= 8.133708D-01 Symmetry=e - MO Center= 9.1D-02, 1.9D-01, -5.4D-01, r^2= 2.1D+00 + MO Center= 1.8D-01, 1.2D-01, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.391700 2 C py 22 -0.979383 2 C px - 19 -0.602125 2 C py 35 0.469408 5 H s - 18 0.423734 2 C px 33 -0.383753 4 H s - 36 0.340999 5 H s 34 -0.278775 4 H s - 8 -0.226163 1 O py 7 0.159158 1 O px + 22 1.313271 2 C px 23 -1.082285 2 C py + 18 -0.568192 2 C px 19 0.468255 2 C py + 35 0.454976 5 H s 33 -0.406991 4 H s + 36 0.330515 5 H s 34 -0.295656 4 H s + 7 -0.213418 1 O px 8 0.175881 1 O py Vector 15 Occ=0.000000D+00 E= 8.133708D-01 Symmetry=e - MO Center= -9.1D-02, -1.9D-01, -5.4D-01, r^2= 2.1D+00 + MO Center= -1.8D-01, -1.2D-01, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.391700 2 C px 23 0.979383 2 C py - 18 -0.602125 2 C px 31 -0.492573 3 H s - 19 -0.423734 2 C py 32 -0.357827 3 H s - 33 0.320466 4 H s 34 0.232801 4 H s - 7 -0.226163 1 O px 26 -0.172846 2 C dxy + 23 1.313271 2 C py 22 1.082285 2 C px + 19 -0.568192 2 C py 31 -0.497657 3 H s + 18 -0.468255 2 C px 32 -0.361520 3 H s + 33 0.290385 4 H s 8 -0.213418 1 O py + 34 0.210948 4 H s 35 0.207272 5 H s Vector 16 Occ=0.000000D+00 E= 9.099982D-01 Symmetry=a1 - MO Center= -1.2D-18, 9.1D-18, -1.2D-01, r^2= 1.4D+00 + MO Center= -2.4D-17, 1.1D-19, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018615 2 C pz 24 -0.980277 2 C pz - 6 0.539933 1 O s 17 0.468068 2 C s - 5 0.317881 1 O pz 2 -0.244600 1 O s - 9 0.219718 1 O pz 21 -0.157657 2 C s + 6 -0.539933 1 O s 17 -0.468068 2 C s + 5 0.317881 1 O pz 2 0.244600 1 O s + 9 0.219718 1 O pz 21 0.157657 2 C s Vector 17 Occ=0.000000D+00 E= 1.130501D+00 Symmetry=a1 - MO Center= 8.1D-17, -1.5D-17, 5.0D-01, r^2= 2.5D+00 + MO Center= -4.3D-17, -1.0D-16, -5.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.559320 1 O s 21 1.558190 2 C s - 2 -0.903439 1 O s 24 -0.565160 2 C pz - 9 0.516258 1 O pz 17 -0.499174 2 C s - 5 -0.460399 1 O pz 15 -0.401800 1 O dzz + 2 -0.903439 1 O s 24 0.565160 2 C pz + 9 -0.516258 1 O pz 17 -0.499174 2 C s + 5 0.460399 1 O pz 15 -0.401800 1 O dzz 31 -0.361108 3 H s 33 -0.361108 4 H s Vector 18 Occ=0.000000D+00 E= 1.161564D+00 Symmetry=e - MO Center= 3.2D-01, 6.3D-02, -8.1D-01, r^2= 1.8D+00 + MO Center= -1.0D-01, 3.1D-01, 8.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.436363 3 H s 36 -1.096201 5 H s - 23 -1.079411 2 C py 19 0.769396 2 C py - 31 -0.758752 3 H s 22 -0.576264 2 C px - 35 0.579063 5 H s 18 0.410756 2 C px - 34 -0.340161 4 H s 26 -0.249020 2 C dxy + 36 1.321119 5 H s 32 -1.278002 3 H s + 22 1.190519 2 C px 18 -0.848593 2 C px + 35 -0.697875 5 H s 31 0.675099 3 H s + 23 0.282616 2 C py 27 0.239171 2 C dxz + 26 0.221565 2 C dxy 19 -0.201446 2 C py Vector 19 Occ=0.000000D+00 E= 1.161564D+00 Symmetry=e - MO Center= -3.2D-01, -6.3D-02, -8.1D-01, r^2= 1.8D+00 + MO Center= 1.0D-01, -3.1D-01, 8.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.462176 4 H s 22 1.079411 2 C px - 36 -1.025677 5 H s 18 -0.769396 2 C px - 33 -0.772388 4 H s 23 -0.576264 2 C py - 35 0.541809 5 H s 32 -0.436500 3 H s - 19 0.410756 2 C py 31 0.230579 3 H s + 34 1.500603 4 H s 23 1.190519 2 C py + 19 -0.848593 2 C py 33 -0.792687 4 H s + 32 -0.787642 3 H s 36 -0.712961 5 H s + 31 0.416068 3 H s 35 0.376619 5 H s + 22 -0.282616 2 C px 29 0.239171 2 C dyz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.18032899 + x = 0.00000000 y = 0.00000000 z = -0.18032899 moments of inertia (a.u.) ------------------ @@ -804,7 +802,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.418409 0.000000 0.000000 + 1 0 0 1 1.418409 0.000000 0.000000 2 2 0 0 -11.388322 0.000000 5.475494 2 1 1 0 0.000000 0.000000 0.000000 @@ -830,23 +828,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.499342 0.000000 0.000000 0.002021 - 2 c 0.000000 0.000000 -1.058235 0.000000 0.000000 -0.024066 - 3 h 1.350987 1.350987 -1.881773 -0.002514 -0.002514 0.007348 - 4 h -1.845482 0.494495 -1.881773 0.003434 -0.000920 0.007348 - 5 h 0.494495 -1.845482 -1.881773 -0.000920 0.003434 0.007348 + 1 o 0.000000 0.000000 -1.499342 0.000000 0.000000 -0.002021 + 2 c 0.000000 0.000000 1.058235 0.000000 0.000000 0.024066 + 3 h 1.350987 1.350987 1.881773 -0.002514 -0.002514 -0.007348 + 4 h 0.494495 -1.845482 1.881773 -0.000920 0.003434 -0.007348 + 5 h -1.845482 0.494495 1.881773 0.003434 -0.000920 -0.007348 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.20 | + | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.03 | 0.20 | + | WALL | 0.03 | 0.18 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -114.51292386 0.0D+00 0.00617 0.00405 0.00000 0.00000 2.5 +@ 0 -114.51292386 0.0D+00 0.00617 0.00405 0.00000 0.00000 2.4 @@ -893,11 +891,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.52916189 1.720 - 2 0.00000000 0.00000000 -1.02357824 2.000 - 3 1.34736618 1.34736618 -1.90326589 1.300 - 4 -1.84053643 0.49317025 -1.90326589 1.300 - 5 0.49317025 -1.84053643 -1.90326589 1.300 + 1 0.00000000 0.00000000 -1.52916190 1.720 + 2 0.00000000 0.00000000 1.02357822 2.000 + 3 1.34736618 1.34736618 1.90326590 1.300 + 4 0.49317025 -1.84053643 1.90326590 1.300 + 5 -1.84053643 0.49317025 1.90326590 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -926,8 +924,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -949,7 +947,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 2.6s + Forming initial guess at 2.4s Loading old vectors from job with title : @@ -972,7 +970,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 2.6s + Starting SCF solution at 2.4s @@ -989,9 +987,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 6.629D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -1000,37 +998,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3777310427 1.77D-01 6.58D-02 0.9 - 2 -114.3826786961 8.08D-03 2.66D-03 1.0 - 3 -114.3826859378 1.88D-05 6.34D-06 1.0 + 1 -114.3777310434 1.77D-01 6.58D-02 0.8 + 2 -114.3826786967 8.08D-03 2.66D-03 0.8 + 3 -114.3826859384 1.88D-05 6.34D-06 0.8 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5105342615 1.32D-01 5.31D-02 1.0 - 2 -114.5135888882 2.59D-02 1.28D-02 1.1 - 3 -114.5136742286 4.78D-03 2.36D-03 1.2 - 4 -114.5136720060 8.59D-04 4.03D-04 1.3 - 5 -114.5136710453 1.53D-04 7.26D-05 1.3 - 6 -114.5136708471 2.74D-05 1.34D-05 1.4 + 1 -114.5105342734 1.32D-01 5.31D-02 0.9 + 2 -114.5135888891 2.59D-02 1.28D-02 0.9 + 3 -114.5136742280 4.78D-03 2.36D-03 1.0 + 4 -114.5136720060 8.59D-04 4.03D-04 1.0 + 5 -114.5136710463 1.53D-04 7.26D-05 1.1 + 6 -114.5136708464 2.73D-05 1.33D-05 1.1 COSMO solvation results ----------------------- - gas phase energy = -114.3826859378 - sol phase energy = -114.5136708471 - (electrostatic) solvation energy = 0.1309849092 ( 82.19 kcal/mol) + gas phase energy = -114.3826859384 + sol phase energy = -114.5136708464 + (electrostatic) solvation energy = 0.1309849080 ( 82.19 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.513670847072 - One-electron energy = -234.834298690948 - Two-electron energy = 81.606987570147 - Nuclear repulsion energy = 34.402271844706 + Total SCF energy = -114.513670846392 + One-electron energy = -234.834298650522 + Two-electron energy = 81.606987562535 + Nuclear repulsion energy = 34.402271831938 - Time for solution = 0.5s + Time for solution = 0.4s @@ -1076,167 +1074,171 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121994D+01 Symmetry=a1 - MO Center= 2.1D-21, 5.1D-21, -5.4D-01, r^2= 2.7D-02 + MO Center= -1.7D-21, -5.9D-21, 5.4D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995825 2 C s Vector 3 Occ=2.000000D+00 E=-1.188761D+00 Symmetry=a1 - MO Center= 5.1D-19, 9.8D-19, 4.7D-01, r^2= 6.4D-01 + MO Center= -1.4D-18, 1.9D-19, -4.7D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437780 1 O s 2 0.421942 1 O s 1 -0.195713 1 O s 17 0.189071 2 C s Vector 4 Occ=2.000000D+00 E=-8.290950D-01 Symmetry=a1 - MO Center= -8.7D-18, 1.7D-17, -6.0D-01, r^2= 1.4D+00 + MO Center= -1.0D-17, -1.2D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.309997 2 C s 17 -0.305553 2 C s 6 0.303196 1 O s 2 0.192287 1 O s - 20 0.167429 2 C pz 16 0.158206 2 C s + 20 -0.167429 2 C pz 16 0.158206 2 C s Vector 5 Occ=2.000000D+00 E=-5.423956D-01 Symmetry=e - MO Center= -8.6D-02, 1.7D-01, -4.7D-01, r^2= 1.5D+00 + MO Center= 2.0D-02, 1.9D-01, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.388687 2 C px 3 0.239072 1 O px - 33 -0.211509 4 H s 34 -0.200672 4 H s - 22 0.189465 2 C px 31 0.188002 3 H s - 32 0.178369 3 H s 7 0.161186 1 O px + 18 0.355165 2 C px 3 0.218453 1 O px + 31 0.218650 3 H s 32 0.207447 3 H s + 35 -0.176115 5 H s 22 0.173124 2 C px + 19 0.169947 2 C py 36 -0.167091 5 H s Vector 6 Occ=2.000000D+00 E=-5.423956D-01 Symmetry=e - MO Center= 8.6D-02, -1.7D-01, -4.7D-01, r^2= 1.5D+00 + MO Center= -2.0D-02, -1.9D-01, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.388687 2 C py 4 0.239072 1 O py - 35 -0.230658 5 H s 36 -0.218840 5 H s - 23 0.189465 2 C py 8 0.161186 1 O py + 19 0.355165 2 C py 33 -0.227917 4 H s + 4 0.218453 1 O py 34 -0.216240 4 H s + 23 0.173124 2 C py 18 -0.169947 2 C px + 35 0.150795 5 H s Vector 7 Occ=2.000000D+00 E=-4.749266D-01 Symmetry=a1 - MO Center= -2.2D-18, 1.0D-17, 4.9D-01, r^2= 1.2D+00 + MO Center= 1.7D-18, -7.8D-18, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.468259 1 O pz 20 -0.362124 2 C pz - 6 0.350750 1 O s 9 0.339962 1 O pz + 6 -0.350750 1 O s 9 0.339962 1 O pz Vector 8 Occ=2.000000D+00 E=-3.099049D-01 Symmetry=e - MO Center= -7.6D-02, 5.5D-02, 3.9D-01, r^2= 1.5D+00 + MO Center= -6.3D-02, -7.0D-02, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.545297 1 O px 7 0.507709 1 O px - 34 0.286401 4 H s 32 -0.188698 3 H s - 33 0.169753 4 H s + 4 -0.397464 1 O py 3 0.375900 1 O px + 8 -0.370066 1 O py 7 0.349989 1 O px + 34 -0.256129 4 H s 36 0.248013 5 H s + 33 -0.151810 4 H s Vector 9 Occ=2.000000D+00 E=-3.099049D-01 Symmetry=e - MO Center= 7.6D-02, -5.5D-02, 3.9D-01, r^2= 1.5D+00 + MO Center= 6.3D-02, 7.0D-02, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.545297 1 O py 8 0.507709 1 O py - 36 0.274299 5 H s 32 -0.221762 3 H s - 35 0.162580 5 H s + 3 0.397464 1 O px 4 0.375900 1 O py + 7 0.370066 1 O px 8 0.349989 1 O py + 32 -0.291066 3 H s 31 -0.172518 3 H s + 36 0.152562 5 H s Vector 10 Occ=0.000000D+00 E= 2.767699D-01 Symmetry=a1 - MO Center= -1.9D-16, 1.1D-15, -1.1D+00, r^2= 3.5D+00 + MO Center= -3.3D-16, 2.8D-17, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.445747 2 C s 32 -1.238129 3 H s 34 -1.238129 4 H s 36 -1.238129 5 H s - 24 -0.837837 2 C pz 20 -0.176907 2 C pz + 24 0.837837 2 C pz 20 0.176907 2 C pz Vector 11 Occ=0.000000D+00 E= 3.629457D-01 Symmetry=e - MO Center= -3.5D-01, 2.9D-01, -9.6D-01, r^2= 3.0D+00 + MO Center= -4.5D-01, 7.9D-02, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.825391 4 H s 22 1.479159 2 C px - 32 -1.246919 3 H s 36 -0.578472 5 H s - 18 0.376544 2 C px 7 -0.334637 1 O px + 36 1.863931 5 H s 22 1.412523 2 C px + 34 -1.003144 4 H s 32 -0.860787 3 H s + 23 -0.446040 2 C py 18 0.359580 2 C px + 7 -0.319562 1 O px Vector 12 Occ=0.000000D+00 E= 3.629457D-01 Symmetry=e - MO Center= 3.5D-01, -2.9D-01, -9.6D-01, r^2= 3.0D+00 + MO Center= 4.5D-01, -7.9D-02, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.773799 5 H s 23 1.479159 2 C py - 32 -1.387871 3 H s 34 -0.385928 4 H s - 19 0.376544 2 C py 8 -0.334637 1 O py + 32 1.655306 3 H s 34 -1.573116 4 H s + 23 -1.412523 2 C py 22 -0.446040 2 C px + 19 -0.359580 2 C py 8 0.319562 1 O py Vector 13 Occ=0.000000D+00 E= 4.153747D-01 Symmetry=a1 - MO Center= 1.7D-16, -3.0D-16, -5.9D-01, r^2= 2.6D+00 + MO Center= -1.3D-16, -1.4D-16, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.810160 1 O s 24 -1.759698 2 C pz - 21 -1.579590 2 C s 9 -0.988750 1 O pz - 5 -0.201040 1 O pz + 6 1.810161 1 O s 24 1.759698 2 C pz + 21 -1.579590 2 C s 9 0.988750 1 O pz + 5 0.201040 1 O pz Vector 14 Occ=0.000000D+00 E= 8.153341D-01 Symmetry=e - MO Center= 1.1D-01, -1.6D-01, -5.2D-01, r^2= 2.1D+00 + MO Center= -1.9D-01, -6.1D-02, 5.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.660758 2 C px 18 -0.736370 2 C px - 33 0.470482 4 H s 31 -0.385955 3 H s - 34 0.310054 4 H s 7 -0.267205 1 O px - 32 -0.254349 3 H s 3 -0.168126 1 O px - 23 0.154040 2 C py + 23 1.423228 2 C py 22 0.869637 2 C px + 19 -0.631051 2 C py 31 -0.487626 3 H s + 18 -0.385592 2 C px 33 0.345772 4 H s + 32 -0.321352 3 H s 8 -0.228988 1 O py + 34 0.227869 4 H s 26 -0.168026 2 C dxy Vector 15 Occ=0.000000D+00 E= 8.153341D-01 Symmetry=e - MO Center= -1.1D-01, 1.6D-01, -5.2D-01, r^2= 2.1D+00 + MO Center= 1.9D-01, 6.1D-02, 5.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.660758 2 C py 19 -0.736370 2 C py - 35 0.494464 5 H s 36 0.325858 5 H s - 31 -0.320435 3 H s 8 -0.267205 1 O py - 32 -0.211171 3 H s 33 -0.174029 4 H s - 4 -0.168126 1 O py 22 -0.154040 2 C px + 22 1.423228 2 C px 23 -0.869637 2 C py + 18 -0.631051 2 C px 35 0.481163 5 H s + 19 0.385592 2 C py 33 -0.363430 4 H s + 36 0.317092 5 H s 34 -0.239505 4 H s + 7 -0.228988 1 O px Vector 16 Occ=0.000000D+00 E= 9.094942D-01 Symmetry=a1 - MO Center= -1.0D-17, -8.2D-18, -9.0D-02, r^2= 1.4D+00 + MO Center= -1.6D-17, -9.1D-18, 9.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010490 2 C pz 24 -0.985165 2 C pz - 6 0.545659 1 O s 17 0.492190 2 C s - 5 0.320474 1 O pz 2 -0.243759 1 O s - 9 0.218019 1 O pz 21 -0.191382 2 C s + 6 -0.545659 1 O s 17 -0.492190 2 C s + 5 0.320474 1 O pz 2 0.243759 1 O s + 9 0.218019 1 O pz 21 0.191382 2 C s Vector 17 Occ=0.000000D+00 E= 1.138452D+00 Symmetry=a1 - MO Center= 2.1D-16, -1.6D-17, 5.7D-01, r^2= 2.5D+00 + MO Center= 1.3D-17, -1.2D-16, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.661225 1 O s 21 1.436031 2 C s - 2 -0.919066 1 O s 24 -0.632064 2 C pz - 9 0.515877 1 O pz 5 -0.487462 1 O pz + 2 -0.919066 1 O s 24 0.632064 2 C pz + 9 -0.515877 1 O pz 5 0.487462 1 O pz 17 -0.475930 2 C s 15 -0.408425 1 O dzz 31 -0.338734 3 H s 33 -0.338734 4 H s Vector 18 Occ=0.000000D+00 E= 1.149811D+00 Symmetry=e - MO Center= 1.9D-01, 2.6D-01, -8.2D-01, r^2= 1.8D+00 + MO Center= -5.2D-02, -3.2D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.497550 3 H s 22 -0.926766 2 C px - 34 -0.850691 4 H s 23 -0.791721 2 C py - 31 -0.790141 3 H s 18 0.656691 2 C px - 36 -0.646859 5 H s 19 0.561001 2 C py - 33 0.448844 4 H s 35 0.341297 5 H s + 34 1.468780 4 H s 23 1.085056 2 C py + 36 -1.007141 5 H s 33 -0.774961 4 H s + 19 -0.768854 2 C py 22 -0.555311 2 C px + 35 0.531390 5 H s 32 -0.461639 3 H s + 18 0.393484 2 C px 31 0.243571 3 H s Vector 19 Occ=0.000000D+00 E= 1.149811D+00 Symmetry=e - MO Center= -1.9D-01, -2.6D-01, -8.2D-01, r^2= 1.8D+00 + MO Center= 5.2D-02, 3.2D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.355758 5 H s 34 1.238075 4 H s - 23 -0.926766 2 C py 22 0.791721 2 C px - 35 0.715328 5 H s 19 0.656691 2 C py - 33 -0.653236 4 H s 18 -0.561001 2 C px - 29 0.191154 2 C dyz 27 -0.163300 2 C dxz + 32 1.429474 3 H s 36 -1.114528 5 H s + 22 -1.085056 2 C px 18 0.768854 2 C px + 31 -0.754222 3 H s 35 0.588050 5 H s + 23 -0.555311 2 C py 19 0.393484 2 C py + 34 -0.314946 4 H s 26 -0.235816 2 C dxy center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20701887 + x = 0.00000000 y = 0.00000000 z = -0.20701888 moments of inertia (a.u.) ------------------ - 65.085777726686 0.000000000000 0.000000000000 - 0.000000000000 65.085777726686 0.000000000000 - 0.000000000000 0.000000000000 10.977606521482 + 65.085777745916 0.000000000000 0.000000000000 + 0.000000000000 65.085777745916 0.000000000000 + 0.000000000000 0.000000000000 10.977606518264 Mulliken analysis of the total density -------------------------------------- @@ -1258,7 +1260,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.408336 0.000000 0.382028 + 1 0 0 1 1.408336 0.000000 -0.382028 2 2 0 0 -11.467880 0.000000 5.446187 2 1 1 0 0.000000 0.000000 0.000000 @@ -1286,11 +1288,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.81404682 - 2 c 6.0000 0.00000000 0.00000000 -0.53601059 - 3 h 1.0000 0.71231456 0.71231456 -1.01066263 - 4 h 1.0000 -0.97303979 0.26072523 -1.01066263 - 5 h 1.0000 0.26072523 -0.97303979 -1.01066263 + 1 o 8.0000 0.00000000 0.00000000 -0.81404678 + 2 c 6.0000 0.00000000 0.00000000 0.53601064 + 3 h 1.0000 0.71231457 0.71231457 1.01066260 + 4 h 1.0000 0.26072523 -0.97303980 1.01066260 + 5 h 1.0000 -0.97303980 0.26072523 1.01066260 Atomic Mass ----------- @@ -1300,13 +1302,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.3711191793 + Effective nuclear repulsion energy (a.u.) 34.3711194883 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4994983314 + 0.0000000000 0.0000000000 -0.4994972719 Symmetry information -------------------- @@ -1344,11 +1346,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.53832544 1.720 - 2 0.00000000 0.00000000 -1.01291314 2.000 - 3 1.34607934 1.34607934 -1.90987543 1.300 - 4 -1.83877857 0.49269923 -1.90987543 1.300 - 5 0.49269923 -1.83877857 -1.90987543 1.300 + 1 0.00000000 0.00000000 -1.53832535 1.720 + 2 0.00000000 0.00000000 1.01291324 2.000 + 3 1.34607935 1.34607935 1.90987538 1.300 + 4 0.49269924 -1.83877859 1.90987538 1.300 + 5 -1.83877859 0.49269924 1.90987538 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -1377,8 +1379,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -1400,7 +1402,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 3.7s + Forming initial guess at 3.4s Loading old vectors from job with title : @@ -1423,7 +1425,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 3.7s + Starting SCF solution at 3.4s @@ -1440,9 +1442,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 6.629D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -1451,37 +1453,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3787215048 1.62D-01 6.83D-02 1.5 - 2 -114.3829774639 7.06D-03 2.45D-03 1.5 - 3 -114.3829835556 1.65D-05 5.07D-06 1.6 + 1 -114.3787215048 1.62D-01 6.72D-02 1.2 + 2 -114.3829774619 7.06D-03 2.67D-03 1.2 + 3 -114.3829835536 1.65D-05 5.51D-06 1.3 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5105751834 1.31D-01 5.23D-02 1.6 - 2 -114.5136121839 2.60D-02 1.27D-02 1.7 - 3 -114.5136986172 4.83D-03 2.36D-03 1.8 - 4 -114.5136964821 8.74D-04 4.07D-04 1.8 - 5 -114.5136955199 1.57D-04 7.40D-05 1.9 - 6 -114.5136953262 2.83D-05 1.37D-05 2.0 + 1 -114.5105751597 1.31D-01 5.39D-02 1.3 + 2 -114.5136121818 2.60D-02 1.27D-02 1.3 + 3 -114.5136986166 4.83D-03 2.36D-03 1.4 + 4 -114.5136964823 8.74D-04 4.07D-04 1.4 + 5 -114.5136955198 1.57D-04 7.40D-05 1.5 + 6 -114.5136953236 2.83D-05 1.37D-05 1.5 COSMO solvation results ----------------------- - gas phase energy = -114.3829835556 - sol phase energy = -114.5136953262 - (electrostatic) solvation energy = 0.1307117706 ( 82.02 kcal/mol) + gas phase energy = -114.3829835536 + sol phase energy = -114.5136953236 + (electrostatic) solvation energy = 0.1307117701 ( 82.02 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.513695326160 - One-electron energy = -234.757551400624 - Two-electron energy = 81.563479049002 - Nuclear repulsion energy = 34.371119179277 + Total SCF energy = -114.513695323629 + One-electron energy = -234.757552067666 + Two-electron energy = 81.563479450878 + Nuclear repulsion energy = 34.371119488299 - Time for solution = 0.5s + Time for solution = 0.4s @@ -1527,171 +1529,168 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.122151D+01 Symmetry=a1 - MO Center= 5.1D-21, -1.7D-21, -5.4D-01, r^2= 2.7D-02 + MO Center= 0.0D+00, 1.3D-21, 5.4D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995830 2 C s Vector 3 Occ=2.000000D+00 E=-1.189836D+00 Symmetry=a1 - MO Center= 3.3D-19, -1.1D-18, 4.7D-01, r^2= 6.4D-01 + MO Center= -2.3D-18, -1.9D-18, -4.7D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437653 1 O s 2 0.422547 1 O s 1 -0.195880 1 O s 17 0.188709 2 C s Vector 4 Occ=2.000000D+00 E=-8.292198D-01 Symmetry=a1 - MO Center= 1.0D-17, -2.4D-17, -6.0D-01, r^2= 1.4D+00 + MO Center= -2.8D-17, -2.1D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.311368 2 C s 17 -0.305167 2 C s 6 0.301653 1 O s 2 0.191056 1 O s - 20 0.168078 2 C pz 16 0.158125 2 C s + 20 -0.168078 2 C pz 16 0.158125 2 C s Vector 5 Occ=2.000000D+00 E=-5.412554D-01 Symmetry=e - MO Center= -1.8D-01, 6.9D-02, -4.6D-01, r^2= 1.5D+00 + MO Center= 1.4D-01, 1.3D-01, 4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.384405 2 C px 3 0.239509 1 O px - 33 -0.230382 4 H s 34 -0.219772 4 H s - 22 0.188433 2 C px 7 0.161790 1 O px + 19 0.283004 2 C py 18 0.272339 2 C px + 31 0.230691 3 H s 32 0.220067 3 H s + 4 0.176330 1 O py 3 0.169685 1 O px Vector 6 Occ=2.000000D+00 E=-5.412554D-01 Symmetry=e - MO Center= 1.8D-01, -6.9D-02, -4.6D-01, r^2= 1.5D+00 + MO Center= -1.4D-01, -1.3D-01, 4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.384405 2 C py 4 0.239509 1 O py - 35 -0.205879 5 H s 36 -0.196398 5 H s - 31 0.193155 3 H s 23 0.188433 2 C py - 32 0.184259 3 H s 8 0.161790 1 O py + 18 0.283004 2 C px 19 -0.272339 2 C py + 35 -0.201999 5 H s 33 0.197569 4 H s + 36 -0.192697 5 H s 34 0.188470 4 H s + 3 0.176330 1 O px 4 -0.169685 1 O py Vector 7 Occ=2.000000D+00 E=-4.766936D-01 Symmetry=a1 - MO Center= 8.7D-19, -9.5D-18, 5.0D-01, r^2= 1.2D+00 + MO Center= 1.4D-17, -7.8D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.468315 1 O pz 20 -0.361711 2 C pz - 6 0.351200 1 O s 9 0.339458 1 O pz + 6 -0.351200 1 O s 9 0.339458 1 O pz Vector 8 Occ=2.000000D+00 E=-3.105978D-01 Symmetry=e - MO Center= 7.7D-02, -5.7D-02, 3.9D-01, r^2= 1.5D+00 + MO Center= 1.9D-02, -9.4D-02, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.544435 1 O py 8 0.506440 1 O py - 36 0.277167 5 H s 32 -0.222313 3 H s - 35 0.163893 5 H s + 4 0.522749 1 O py 8 0.486268 1 O py + 34 0.293408 4 H s 33 0.173497 4 H s + 3 -0.157367 1 O px 36 -0.154484 5 H s Vector 9 Occ=2.000000D+00 E=-3.105978D-01 Symmetry=e - MO Center= -7.7D-02, 5.7D-02, 3.9D-01, r^2= 1.5D+00 + MO Center= -1.9D-02, 9.4D-02, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.544435 1 O px 7 0.506440 1 O px - 34 0.288375 4 H s 32 -0.191693 3 H s - 33 0.170520 4 H s + 3 0.522749 1 O px 7 0.486268 1 O px + 32 -0.258591 3 H s 36 0.249607 5 H s + 4 0.157367 1 O py 31 -0.152908 3 H s Vector 10 Occ=0.000000D+00 E= 2.759696D-01 Symmetry=a1 - MO Center= 8.3D-16, 1.0D-15, -1.1D+00, r^2= 3.5D+00 + MO Center= -2.2D-16, 1.7D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.437898 2 C s 32 -1.236117 3 H s 34 -1.236117 4 H s 36 -1.236117 5 H s - 24 -0.846863 2 C pz 20 -0.177050 2 C pz + 24 0.846862 2 C pz 20 0.177050 2 C pz Vector 11 Occ=0.000000D+00 E= 3.626570D-01 Symmetry=e - MO Center= 4.3D-01, 1.4D-01, -9.6D-01, r^2= 3.0D+00 + MO Center= -4.5D-01, 5.1D-02, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.805264 3 H s 36 -1.267699 5 H s - 23 -1.249730 2 C py 22 -0.776573 2 C px - 34 -0.537566 4 H s 19 -0.321873 2 C py - 8 0.286416 1 O py 18 -0.200009 2 C px - 7 0.177977 1 O px + 36 1.848701 5 H s 22 1.388988 2 C px + 34 -1.043670 4 H s 32 -0.805031 3 H s + 23 -0.485389 2 C py 18 0.357739 2 C px + 7 -0.318331 1 O px Vector 12 Occ=0.000000D+00 E= 3.626570D-01 Symmetry=e - MO Center= -4.3D-01, -1.4D-01, -9.6D-01, r^2= 3.0D+00 + MO Center= 4.5D-01, -5.1D-02, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.774176 4 H s 36 -1.352633 5 H s - 22 1.249730 2 C px 23 -0.776573 2 C py - 32 -0.421542 3 H s 18 0.321873 2 C px - 7 -0.286416 1 O px 19 -0.200009 2 C py - 8 0.177977 1 O py + 32 1.669911 3 H s 34 -1.532133 4 H s + 23 -1.388988 2 C py 22 -0.485389 2 C px + 19 -0.357739 2 C py 8 0.318331 1 O py Vector 13 Occ=0.000000D+00 E= 4.152176D-01 Symmetry=a1 - MO Center= -1.1D-16, 1.1D-16, -5.8D-01, r^2= 2.6D+00 + MO Center= 5.1D-17, 9.8D-17, 5.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.814718 1 O s 24 -1.768711 2 C pz - 21 -1.562011 2 C s 9 -0.989740 1 O pz - 5 -0.200771 1 O pz + 6 1.814718 1 O s 24 1.768711 2 C pz + 21 -1.562011 2 C s 9 0.989740 1 O pz + 5 0.200771 1 O pz Vector 14 Occ=0.000000D+00 E= 8.158885D-01 Symmetry=e - MO Center= 1.7D-01, -9.3D-02, -5.1D-01, r^2= 2.1D+00 + MO Center= -8.9D-02, 1.7D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.640932 2 C px 18 -0.733218 2 C px - 33 0.498483 4 H s 34 0.318158 4 H s - 31 -0.301610 3 H s 7 -0.263146 1 O px - 23 -0.233054 2 C py 35 -0.196873 5 H s - 32 -0.192503 3 H s 3 -0.168876 1 O px + 23 1.638422 2 C py 19 -0.732097 2 C py + 33 0.499085 4 H s 34 0.318542 4 H s + 31 -0.297422 3 H s 8 -0.262744 1 O py + 22 -0.250091 2 C px 35 -0.201662 5 H s + 32 -0.189831 3 H s 4 -0.168618 1 O py Vector 15 Occ=0.000000D+00 E= 8.158885D-01 Symmetry=e - MO Center= -1.7D-01, 9.3D-02, -5.1D-01, r^2= 2.1D+00 + MO Center= 8.9D-02, -1.7D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.640932 2 C py 19 -0.733218 2 C py - 35 0.461934 5 H s 31 -0.401464 3 H s - 36 0.294831 5 H s 8 -0.263146 1 O py - 32 -0.256236 3 H s 22 0.233054 2 C px - 4 -0.168876 1 O py + 22 1.638422 2 C px 18 -0.732097 2 C px + 35 0.459864 5 H s 31 -0.404576 3 H s + 36 0.293509 5 H s 7 -0.262744 1 O px + 32 -0.258222 3 H s 23 0.250091 2 C py + 3 -0.168618 1 O px Vector 16 Occ=0.000000D+00 E= 9.093253D-01 Symmetry=a1 - MO Center= 2.7D-17, 6.9D-18, -8.1D-02, r^2= 1.4D+00 + MO Center= -8.7D-19, 7.0D-18, 8.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.007952 2 C pz 24 -0.986686 2 C pz - 6 0.547440 1 O s 17 0.499625 2 C s - 5 0.321303 1 O pz 2 -0.243367 1 O s - 9 0.217308 1 O pz 21 -0.202097 2 C s + 20 1.007952 2 C pz 24 -0.986685 2 C pz + 6 -0.547440 1 O s 17 -0.499625 2 C s + 5 0.321303 1 O pz 2 0.243367 1 O s + 9 0.217308 1 O pz 21 0.202097 2 C s Vector 17 Occ=0.000000D+00 E= 1.140983D+00 Symmetry=a1 - MO Center= 4.9D-17, 1.4D-16, 6.1D-01, r^2= 2.4D+00 + MO Center= 6.0D-17, -1.0D-16, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.691045 1 O s 21 1.398133 2 C s - 2 -0.923572 1 O s 24 -0.650956 2 C pz - 9 0.518274 1 O pz 5 -0.497181 1 O pz + 6 1.691045 1 O s 21 1.398134 2 C s + 2 -0.923572 1 O s 24 0.650955 2 C pz + 9 -0.518274 1 O pz 5 0.497181 1 O pz 17 -0.468423 2 C s 15 -0.410388 1 O dzz 31 -0.329729 3 H s 33 -0.329729 4 H s Vector 18 Occ=0.000000D+00 E= 1.146269D+00 Symmetry=e - MO Center= -3.2D-01, 4.9D-02, -8.2D-01, r^2= 1.8D+00 + MO Center= 1.3D-02, 3.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.500217 4 H s 22 1.156608 2 C px - 18 -0.818061 2 C px 36 -0.822144 5 H s - 33 -0.791286 4 H s 32 -0.678073 3 H s - 35 0.433638 5 H s 23 -0.379681 2 C py - 31 0.357648 3 H s 19 0.268546 2 C py + 32 1.399261 3 H s 36 -1.173687 5 H s + 22 -1.115226 2 C px 18 0.788791 2 C px + 31 -0.738037 3 H s 35 0.619059 5 H s + 23 -0.488029 2 C py 19 0.345179 2 C py + 27 -0.231784 2 C dxz 26 -0.227338 2 C dxy Vector 19 Occ=0.000000D+00 E= 1.146269D+00 Symmetry=e - MO Center= 3.2D-01, -4.9D-02, -8.2D-01, r^2= 1.8D+00 + MO Center= -1.3D-02, -3.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.340816 3 H s 36 -1.257637 5 H s - 23 -1.156608 2 C py 19 0.818061 2 C py - 31 -0.707211 3 H s 35 0.663338 5 H s - 22 -0.379681 2 C px 18 0.268546 2 C px - 29 0.240385 2 C dyz 26 -0.217843 2 C dxy + 34 1.485492 4 H s 23 1.115226 2 C py + 36 -0.938099 5 H s 19 -0.788791 2 C py + 33 -0.783520 4 H s 32 -0.547394 3 H s + 35 0.494798 5 H s 22 -0.488029 2 C px + 18 0.345179 2 C px 31 0.288722 3 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.21522586 + x = 0.00000000 y = 0.00000000 z = -0.21522579 moments of inertia (a.u.) ------------------ - 65.232979092092 0.000000000000 0.000000000000 - 0.000000000000 65.232979092092 0.000000000000 - 0.000000000000 0.000000000000 10.956647643958 + 65.232977570671 0.000000000000 0.000000000000 + 0.000000000000 65.232977570671 0.000000000000 + 0.000000000000 0.000000000000 10.956647864284 Mulliken analysis of the total density -------------------------------------- @@ -1713,14 +1712,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.404612 0.000000 0.499498 + 1 0 0 1 1.404612 0.000000 -0.499497 2 2 0 0 -11.492621 0.000000 5.435789 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -11.492621 0.000000 5.435789 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.355117 0.000000 36.030392 + 2 0 0 2 -14.355117 0.000000 36.030390 Parallel integral file used 4 records with 0 large values @@ -1739,23 +1738,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.538325 0.000000 0.000000 0.008388 - 2 c 0.000000 0.000000 -1.012913 0.000000 0.000000 -0.006198 - 3 h 1.346079 1.346079 -1.909875 -0.000006 -0.000006 -0.000730 - 4 h -1.838779 0.492699 -1.909875 0.000008 -0.000002 -0.000730 - 5 h 0.492699 -1.838779 -1.909875 -0.000002 0.000008 -0.000730 + 1 o 0.000000 0.000000 -1.538325 0.000000 0.000000 -0.008388 + 2 c 0.000000 0.000000 1.012913 0.000000 0.000000 0.006198 + 3 h 1.346079 1.346079 1.909875 -0.000006 -0.000006 0.000730 + 4 h 0.492699 -1.838779 1.909875 -0.000002 0.000008 0.000730 + 5 h -1.838779 0.492699 1.909875 0.000008 -0.000002 0.000730 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.20 | + | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.03 | 0.20 | + | WALL | 0.03 | 0.19 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -114.51369533 -7.7D-04 0.00839 0.00267 0.02009 0.04512 5.1 +@ 1 -114.51369532 -7.7D-04 0.00839 0.00267 0.02009 0.04512 4.5 @@ -1774,9 +1773,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 Bend 1 2 3 115.22896 0.00031 6 Bend 1 2 4 115.22896 0.00031 7 Bend 1 2 5 115.22896 0.00031 - 8 Bend 3 2 4 103.14896 -0.00036 - 9 Bend 3 2 5 103.14896 -0.00036 - 10 Bend 4 2 5 103.14896 -0.00036 + 8 Bend 3 2 4 103.14897 -0.00036 + 9 Bend 3 2 5 103.14897 -0.00036 + 10 Bend 4 2 5 103.14897 -0.00036 --------------- @@ -1802,11 +1801,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.52298450 1.720 - 2 0.00000000 0.00000000 -1.00892190 2.000 - 3 1.34690336 1.34690336 -1.90609220 1.300 - 4 -1.83990420 0.49300085 -1.90609220 1.300 - 5 0.49300085 -1.83990420 -1.90609220 1.300 + 1 0.00000000 0.00000000 -1.52298450 1.720 + 2 0.00000000 0.00000000 1.00892189 2.000 + 3 1.34690336 1.34690336 1.90609221 1.300 + 4 0.49300084 -1.83990420 1.90609221 1.300 + 5 -1.83990420 0.49300084 1.90609221 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -1835,8 +1834,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -1858,7 +1857,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 5.1s + Forming initial guess at 4.6s Loading old vectors from job with title : @@ -1881,7 +1880,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 5.1s + Starting SCF solution at 4.6s @@ -1898,9 +1897,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 6.630D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -1909,37 +1908,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3791609463 1.62D-01 6.18D-02 2.3 - 2 -114.3834062336 6.80D-03 2.36D-03 2.3 - 3 -114.3834113718 1.41D-05 5.18D-06 2.4 + 1 -114.3791609442 1.62D-01 6.05D-02 1.8 + 2 -114.3834062342 6.80D-03 1.91D-03 1.9 + 3 -114.3834113724 1.41D-05 4.21D-06 1.9 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5107309146 1.30D-01 5.21D-02 2.4 - 2 -114.5137008242 2.57D-02 1.23D-02 2.5 - 3 -114.5137841423 4.77D-03 2.28D-03 2.6 - 4 -114.5137818385 8.63D-04 3.93D-04 2.6 - 5 -114.5137808665 1.55D-04 7.13D-05 2.7 - 6 -114.5137806694 2.78D-05 1.32D-05 2.8 + 1 -114.5107309099 1.30D-01 5.07D-02 1.9 + 2 -114.5137008239 2.57D-02 1.23D-02 2.0 + 3 -114.5137841430 4.77D-03 2.28D-03 2.0 + 4 -114.5137818387 8.63D-04 3.93D-04 2.1 + 5 -114.5137808667 1.55D-04 7.13D-05 2.1 + 6 -114.5137806695 2.78D-05 1.32D-05 2.2 COSMO solvation results ----------------------- - gas phase energy = -114.3834113718 - sol phase energy = -114.5137806694 - (electrostatic) solvation energy = 0.1303692975 ( 81.81 kcal/mol) + gas phase energy = -114.3834113724 + sol phase energy = -114.5137806695 + (electrostatic) solvation energy = 0.1303692971 ( 81.81 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.513780669397 - One-electron energy = -235.069411642662 - Two-electron energy = 81.711520929031 - Nuclear repulsion energy = 34.534686718335 + Total SCF energy = -114.513780669487 + One-electron energy = -235.069411855902 + Two-electron energy = 81.711521020701 + Nuclear repulsion energy = 34.534686836894 - Time for solution = 0.5s + Time for solution = 0.4s @@ -1985,169 +1984,173 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.122146D+01 Symmetry=a1 - MO Center= -1.3D-20, -5.1D-21, -5.3D-01, r^2= 2.7D-02 + MO Center= -1.7D-21, -2.1D-21, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995825 2 C s Vector 3 Occ=2.000000D+00 E=-1.195015D+00 Symmetry=a1 - MO Center= -2.4D-19, -9.8D-19, 4.6D-01, r^2= 6.3D-01 + MO Center= 1.6D-18, -8.1D-20, -4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.434003 1 O s 2 0.421874 1 O s 1 -0.195564 1 O s 17 0.190566 2 C s - Vector 4 Occ=2.000000D+00 E=-8.277815D-01 Symmetry=a1 - MO Center= -1.8D-17, 1.0D-17, -6.0D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-8.277814D-01 Symmetry=a1 + MO Center= -3.5D-18, 0.0D+00, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310719 2 C s 17 -0.304348 2 C s 6 0.302680 1 O s 2 0.191153 1 O s - 20 0.169442 2 C pz 16 0.157643 2 C s + 20 -0.169442 2 C pz 16 0.157643 2 C s Vector 5 Occ=2.000000D+00 E=-5.425856D-01 Symmetry=e - MO Center= -1.9D-01, 1.3D-02, -4.5D-01, r^2= 1.5D+00 + MO Center= 1.8D-01, -4.8D-02, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.366961 2 C px 3 0.233201 1 O px - 33 -0.228035 4 H s 34 -0.217280 4 H s - 22 0.179361 2 C px 7 0.157394 1 O px + 19 0.378424 2 C py 4 0.240485 1 O py + 31 0.198551 3 H s 33 -0.198277 4 H s + 32 0.189186 3 H s 34 -0.188925 4 H s + 23 0.184963 2 C py 8 0.162310 1 O py Vector 6 Occ=2.000000D+00 E=-5.425856D-01 Symmetry=e - MO Center= 1.9D-01, -1.3D-02, -4.5D-01, r^2= 1.5D+00 + MO Center= -1.8D-01, 4.8D-02, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.366961 2 C py 4 0.233201 1 O py - 31 0.208563 3 H s 32 0.198726 3 H s - 35 -0.186405 5 H s 23 0.179361 2 C py - 36 -0.177613 5 H s 8 0.157394 1 O py + 18 0.378424 2 C px 3 0.240485 1 O px + 35 -0.229108 5 H s 36 -0.218303 5 H s + 22 0.184963 2 C px 7 0.162310 1 O px Vector 7 Occ=2.000000D+00 E=-4.797516D-01 Symmetry=a1 - MO Center= 3.0D-18, 1.7D-18, 5.0D-01, r^2= 1.2D+00 + MO Center= 0.0D+00, -1.3D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469859 1 O pz 20 -0.361414 2 C pz - 6 0.352148 1 O s 9 0.339542 1 O pz + 6 -0.352148 1 O s 9 0.339542 1 O pz Vector 8 Occ=2.000000D+00 E=-3.100438D-01 Symmetry=e - MO Center= 7.4D-02, -6.6D-02, 3.7D-01, r^2= 1.5D+00 + MO Center= -9.7D-02, -2.2D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.543594 1 O py 8 0.506360 1 O py - 36 0.286024 5 H s 32 -0.217052 3 H s - 35 0.168743 5 H s + 3 0.476276 1 O px 7 0.443653 1 O px + 36 0.289836 5 H s 4 -0.262485 1 O py + 8 -0.244506 1 O py 34 -0.206850 4 H s + 35 0.170992 5 H s Vector 9 Occ=2.000000D+00 E=-3.100438D-01 Symmetry=e - MO Center= -7.4D-02, 6.6D-02, 3.7D-01, r^2= 1.5D+00 + MO Center= 9.7D-02, 2.2D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.543594 1 O px 7 0.506360 1 O px - 34 0.290451 4 H s 32 -0.204957 3 H s - 33 0.171355 4 H s + 4 0.476276 1 O py 8 0.443653 1 O py + 32 -0.286762 3 H s 3 0.262485 1 O px + 7 0.244506 1 O px 34 0.215249 4 H s + 31 -0.169179 3 H s Vector 10 Occ=0.000000D+00 E= 2.759893D-01 Symmetry=a1 - MO Center= -1.0D-15, -5.6D-16, -1.1D+00, r^2= 3.5D+00 + MO Center= 4.4D-16, 4.4D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.433163 2 C s 32 -1.235031 3 H s 34 -1.235031 4 H s 36 -1.235031 5 H s - 24 -0.849085 2 C pz 20 -0.178517 2 C pz + 24 0.849085 2 C pz 20 0.178517 2 C pz Vector 11 Occ=0.000000D+00 E= 3.631410D-01 Symmetry=e - MO Center= 2.4D-01, -3.8D-01, -9.5D-01, r^2= 3.0D+00 + MO Center= -3.9D-01, -2.3D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.834525 5 H s 23 1.464954 2 C py - 32 -1.148593 3 H s 34 -0.685931 4 H s - 19 0.377098 2 C py 8 -0.340957 1 O py - 22 -0.172497 2 C px + 36 1.711158 5 H s 34 -1.473300 4 H s + 22 1.168240 2 C px 23 -0.900589 2 C py + 18 0.300720 2 C px 7 -0.271899 1 O px + 32 -0.237858 3 H s 19 -0.231823 2 C py + 8 0.209605 1 O py Vector 12 Occ=0.000000D+00 E= 3.631410D-01 Symmetry=e - MO Center= -2.4D-01, 3.8D-01, -9.5D-01, r^2= 3.0D+00 + MO Center= 3.9D-01, 2.3D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.722304 4 H s 22 1.464954 2 C px - 32 -1.455186 3 H s 18 0.377098 2 C px - 7 -0.340957 1 O px 36 -0.267118 5 H s - 23 0.172497 2 C py + 32 1.838547 3 H s 23 -1.168240 2 C py + 34 -1.125265 4 H s 22 -0.900589 2 C px + 36 -0.713282 5 H s 19 -0.300720 2 C py + 8 0.271899 1 O py 18 -0.231823 2 C px + 7 0.209605 1 O px Vector 13 Occ=0.000000D+00 E= 4.162888D-01 Symmetry=a1 - MO Center= -6.9D-18, -1.9D-17, -5.9D-01, r^2= 2.6D+00 + MO Center= -2.1D-16, 4.6D-17, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.854685 1 O s 24 -1.785864 2 C pz - 21 -1.604394 2 C s 9 -0.991667 1 O pz - 5 -0.194374 1 O pz + 6 1.854685 1 O s 24 1.785864 2 C pz + 21 -1.604394 2 C s 9 0.991667 1 O pz + 5 0.194374 1 O pz Vector 14 Occ=0.000000D+00 E= 8.162417D-01 Symmetry=e - MO Center= -1.1D-01, 1.6D-01, -5.1D-01, r^2= 2.1D+00 + MO Center= 2.0D-01, 1.4D-02, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.659212 2 C py 19 -0.739372 2 C py - 35 0.493372 5 H s 36 0.324685 5 H s - 31 -0.316150 3 H s 8 -0.268792 1 O py - 32 -0.208056 3 H s 33 -0.177222 4 H s - 4 -0.168662 1 O py 22 -0.167541 2 C px + 22 1.516670 2 C px 23 -0.693372 2 C py + 18 -0.675853 2 C px 35 0.492896 5 H s + 36 0.324371 5 H s 33 -0.318403 4 H s + 19 0.308978 2 C py 7 -0.245700 1 O px + 34 -0.209539 4 H s 31 -0.174493 3 H s Vector 15 Occ=0.000000D+00 E= 8.162417D-01 Symmetry=e - MO Center= 1.1D-01, -1.6D-01, -5.1D-01, r^2= 2.1D+00 + MO Center= -2.0D-01, -1.4D-02, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.659212 2 C px 18 -0.739372 2 C px - 33 0.467378 4 H s 31 -0.387168 3 H s - 34 0.307578 4 H s 7 -0.268792 1 O px - 32 -0.254792 3 H s 3 -0.168662 1 O px - 23 0.167541 2 C py + 23 1.516670 2 C py 22 0.693372 2 C px + 19 -0.675853 2 C py 31 -0.468404 3 H s + 33 0.385317 4 H s 18 -0.308978 2 C px + 32 -0.308253 3 H s 34 0.253574 4 H s + 8 -0.245700 1 O py 26 -0.161192 2 C dxy Vector 16 Occ=0.000000D+00 E= 9.178193D-01 Symmetry=a1 - MO Center= -9.4D-18, -1.2D-17, -6.5D-02, r^2= 1.3D+00 + MO Center= 2.6D-17, 2.2D-17, 6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010207 2 C pz 24 -0.964800 2 C pz - 6 0.526925 1 O s 17 0.501075 2 C s - 5 0.316875 1 O pz 2 -0.248814 1 O s - 9 0.246223 1 O pz 21 -0.176102 2 C s + 6 -0.526925 1 O s 17 -0.501075 2 C s + 5 0.316875 1 O pz 2 0.248814 1 O s + 9 0.246224 1 O pz 21 0.176102 2 C s Vector 17 Occ=0.000000D+00 E= 1.140935D+00 Symmetry=a1 - MO Center= 1.4D-17, 7.8D-18, 6.1D-01, r^2= 2.4D+00 + MO Center= -2.2D-16, -7.0D-17, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.662861 1 O s 21 1.382356 2 C s - 2 -0.912522 1 O s 24 -0.635396 2 C pz - 9 0.536257 1 O pz 5 -0.505277 1 O pz + 2 -0.912522 1 O s 24 0.635396 2 C pz + 9 -0.536257 1 O pz 5 0.505277 1 O pz 17 -0.457454 2 C s 15 -0.411276 1 O dzz 31 -0.329435 3 H s 33 -0.329435 4 H s Vector 18 Occ=0.000000D+00 E= 1.145599D+00 Symmetry=e - MO Center= 2.1D-01, -2.5D-01, -8.2D-01, r^2= 1.8D+00 + MO Center= -2.4D-01, -2.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.465123 5 H s 23 1.204499 2 C py - 32 -1.004290 3 H s 19 -0.855213 2 C py - 35 -0.777024 5 H s 31 0.532622 3 H s - 34 -0.460833 4 H s 29 -0.251920 2 C dyz - 33 0.244401 4 H s 14 0.188849 1 O dyz + 36 -1.305874 5 H s 34 1.289172 4 H s + 22 -0.862264 2 C px 23 0.843251 2 C py + 35 0.692567 5 H s 33 -0.683709 4 H s + 18 0.612221 2 C px 19 -0.598722 2 C py + 27 -0.180342 2 C dxz 29 0.176365 2 C dyz Vector 19 Occ=0.000000D+00 E= 1.145599D+00 Symmetry=e - MO Center= -2.1D-01, 2.5D-01, -8.2D-01, r^2= 1.8D+00 + MO Center= 2.4D-01, 2.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.425716 4 H s 22 1.204499 2 C px - 32 -1.111951 3 H s 18 -0.855213 2 C px - 33 -0.756125 4 H s 31 0.589720 3 H s - 36 -0.313765 5 H s 27 -0.251920 2 C dxz - 12 0.188849 1 O dxz 26 0.182402 2 C dxy + 32 1.498251 3 H s 23 -0.862264 2 C py + 22 -0.843251 2 C px 31 -0.794593 3 H s + 34 -0.763589 4 H s 36 -0.734661 5 H s + 19 0.612221 2 C py 18 0.598722 2 C px + 33 0.404967 4 H s 35 0.389625 5 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20922802 + x = 0.00000000 y = 0.00000000 z = -0.20922802 moments of inertia (a.u.) ------------------ - 64.426996021797 0.000000000000 0.000000000000 - 0.000000000000 64.426996021797 0.000000000000 - 0.000000000000 0.000000000000 10.970066209559 + 64.426995456183 0.000000000000 0.000000000000 + 0.000000000000 64.426995456183 0.000000000000 + 0.000000000000 0.000000000000 10.970066191797 Mulliken analysis of the total density -------------------------------------- @@ -2169,14 +2172,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.372489 0.000000 0.412068 + 1 0 0 1 1.372489 0.000000 -0.412068 2 2 0 0 -11.504306 0.000000 5.442446 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -11.504306 0.000000 5.442446 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.338875 0.000000 35.562957 + 2 0 0 2 -14.338876 0.000000 35.562957 Parallel integral file used 4 records with 0 large values @@ -2197,11 +2200,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.80592875 - 2 c 6.0000 0.00000000 0.00000000 -0.53389852 - 3 h 1.0000 0.71275061 0.71275061 -1.00866063 - 4 h 1.0000 -0.97363544 0.26088483 -1.00866063 - 5 h 1.0000 0.26088483 -0.97363544 -1.00866063 + 1 o 8.0000 0.00000000 0.00000000 -0.80592875 + 2 c 6.0000 0.00000000 0.00000000 0.53389851 + 3 h 1.0000 0.71275061 0.71275061 1.00866063 + 4 h 1.0000 0.26088483 -0.97363544 1.00866063 + 5 h 1.0000 -0.97363544 0.26088483 1.00866063 Atomic Mass ----------- @@ -2211,13 +2214,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5346867183 + Effective nuclear repulsion energy (a.u.) 34.5346868369 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4120680182 + 0.0000000000 0.0000000000 -0.4120680482 Symmetry information -------------------- @@ -2255,11 +2258,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.52298450 1.720 - 2 0.00000000 0.00000000 -1.00892190 2.000 - 3 1.34690336 1.34690336 -1.90609220 1.300 - 4 -1.83990420 0.49300085 -1.90609220 1.300 - 5 0.49300085 -1.83990420 -1.90609220 1.300 + 1 0.00000000 0.00000000 -1.52298450 1.720 + 2 0.00000000 0.00000000 1.00892189 2.000 + 3 1.34690336 1.34690336 1.90609221 1.300 + 4 0.49300084 -1.83990420 1.90609221 1.300 + 5 -1.83990420 0.49300084 1.90609221 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -2288,8 +2291,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -2313,7 +2316,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The SCF is already converged - Total SCF energy = -114.513780669397 + Total SCF energy = -114.513780669487 NWChem Gradients Module ----------------------- @@ -2329,23 +2332,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.522985 0.000000 0.000000 -0.000218 - 2 c 0.000000 0.000000 -1.008922 0.000000 0.000000 0.000221 - 3 h 1.346903 1.346903 -1.906092 -0.000086 -0.000086 -0.000001 - 4 h -1.839904 0.493001 -1.906092 0.000117 -0.000031 -0.000001 - 5 h 0.493001 -1.839904 -1.906092 -0.000031 0.000117 -0.000001 + 1 o 0.000000 0.000000 -1.522984 0.000000 0.000000 0.000218 + 2 c 0.000000 0.000000 1.008922 0.000000 0.000000 -0.000221 + 3 h 1.346903 1.346903 1.906092 -0.000086 -0.000086 0.000001 + 4 h 0.493001 -1.839904 1.906092 -0.000031 0.000117 0.000001 + 5 h -1.839904 0.493001 1.906092 0.000117 -0.000031 0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.19 | + | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.03 | 0.20 | + | WALL | 0.03 | 0.18 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -114.51378067 -8.5D-05 0.00022 0.00009 0.00446 0.01534 6.5 +@ 2 -114.51378067 -8.5D-05 0.00022 0.00009 0.00446 0.01534 5.7 ok ok @@ -2392,11 +2395,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.52310813 1.720 - 2 0.00000000 0.00000000 -1.00935267 2.000 - 3 1.34727161 1.34727161 -1.90598982 1.300 - 4 -1.84040724 0.49313563 -1.90598982 1.300 - 5 0.49313563 -1.84040724 -1.90598982 1.300 + 1 0.00000000 0.00000000 -1.52310813 1.720 + 2 0.00000000 0.00000000 1.00935268 2.000 + 3 1.34727161 1.34727161 1.90598982 1.300 + 4 0.49313563 -1.84040724 1.90598982 1.300 + 5 -1.84040724 0.49313563 1.90598982 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -2425,8 +2428,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -2448,7 +2451,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 6.5s + Forming initial guess at 5.8s Loading old vectors from job with title : @@ -2471,7 +2474,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 6.6s + Starting SCF solution at 5.8s @@ -2488,9 +2491,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 6.630D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -2499,37 +2502,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3794815252 1.55D-01 6.61D-02 3.1 - 2 -114.3833965253 6.50D-03 2.48D-03 3.1 - 3 -114.3834017986 1.46D-05 4.72D-06 3.2 + 1 -114.3794815256 1.55D-01 6.61D-02 2.5 + 2 -114.3833965251 6.50D-03 2.34D-03 2.5 + 3 -114.3834017985 1.46D-05 4.44D-06 2.5 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5107289985 1.30D-01 5.35D-02 3.2 - 2 -114.5137009379 2.57D-02 1.23D-02 3.3 - 3 -114.5137843223 4.77D-03 2.28D-03 3.3 - 4 -114.5137820227 8.63D-04 3.94D-04 3.4 - 5 -114.5137810510 1.55D-04 7.14D-05 3.5 - 6 -114.5137808539 2.78D-05 1.32D-05 3.5 + 1 -114.5107290031 1.30D-01 5.07D-02 2.6 + 2 -114.5137009381 2.57D-02 1.23D-02 2.6 + 3 -114.5137843232 4.77D-03 2.28D-03 2.6 + 4 -114.5137820226 8.63D-04 3.94D-04 2.7 + 5 -114.5137810509 1.55D-04 7.14D-05 2.8 + 6 -114.5137808539 2.78D-05 1.32D-05 2.8 COSMO solvation results ----------------------- - gas phase energy = -114.3834017986 + gas phase energy = -114.3834017985 sol phase energy = -114.5137808539 - (electrostatic) solvation energy = 0.1303790553 ( 81.81 kcal/mol) + (electrostatic) solvation energy = 0.1303790554 ( 81.81 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.513780853926 - One-electron energy = -235.058447134690 - Two-electron energy = 81.706385040201 - Nuclear repulsion energy = 34.528873633468 + Total SCF energy = -114.513780853875 + One-electron energy = -235.058447127621 + Two-electron energy = 81.706385044249 + Nuclear repulsion energy = 34.528873628905 - Time for solution = 0.5s + Time for solution = 0.4s @@ -2575,168 +2578,169 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.122152D+01 Symmetry=a1 - MO Center= -3.0D-21, 1.7D-21, -5.3D-01, r^2= 2.7D-02 + MO Center= 3.4D-21, 4.2D-22, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995826 2 C s Vector 3 Occ=2.000000D+00 E=-1.194862D+00 Symmetry=a1 - MO Center= -1.2D-18, -2.1D-18, 4.6D-01, r^2= 6.3D-01 + MO Center= 1.1D-18, 5.7D-19, -4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.434106 1 O s 2 0.421887 1 O s 1 -0.195571 1 O s 17 0.190511 2 C s Vector 4 Occ=2.000000D+00 E=-8.277273D-01 Symmetry=a1 - MO Center= -2.1D-17, 0.0D+00, -6.0D-01, r^2= 1.4D+00 + MO Center= 2.4D-17, 7.8D-18, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310800 2 C s 17 -0.304389 2 C s 6 0.302741 1 O s 2 0.191176 1 O s - 20 0.169319 2 C pz 16 0.157663 2 C s + 20 -0.169319 2 C pz 16 0.157663 2 C s Vector 5 Occ=2.000000D+00 E=-5.425568D-01 Symmetry=e - MO Center= -3.7D-02, 1.8D-01, -4.5D-01, r^2= 1.5D+00 + MO Center= 1.7D-01, 7.0D-02, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.375201 2 C px 3 0.238308 1 O px - 31 0.201928 3 H s 33 -0.194784 4 H s - 32 0.192401 3 H s 34 -0.185594 4 H s - 22 0.183416 2 C px 7 0.160842 1 O px + 19 0.327287 2 C py 31 0.224449 3 H s + 18 0.215567 2 C px 32 0.213860 3 H s + 4 0.207876 1 O py 23 0.159994 2 C py + 33 -0.152228 4 H s Vector 6 Occ=2.000000D+00 E=-5.425568D-01 Symmetry=e - MO Center= 3.7D-02, -1.8D-01, -4.5D-01, r^2= 1.5D+00 + MO Center= -1.7D-01, -7.0D-02, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.375201 2 C py 4 0.238308 1 O py - 35 -0.229041 5 H s 36 -0.218236 5 H s - 23 0.183416 2 C py 8 0.160842 1 O py + 18 0.327287 2 C px 35 -0.217475 5 H s + 19 -0.215567 2 C py 3 0.207876 1 O px + 36 -0.207214 5 H s 33 0.171282 4 H s + 34 0.163202 4 H s 22 0.159994 2 C px Vector 7 Occ=2.000000D+00 E=-4.796252D-01 Symmetry=a1 - MO Center= -2.6D-18, -3.5D-18, 5.0D-01, r^2= 1.2D+00 + MO Center= 6.9D-18, -3.5D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469805 1 O pz 20 -0.361449 2 C pz - 6 0.352067 1 O s 9 0.339547 1 O pz + 6 -0.352067 1 O s 9 0.339547 1 O pz Vector 8 Occ=2.000000D+00 E=-3.100432D-01 Symmetry=e - MO Center= -7.4D-02, 6.6D-02, 3.7D-01, r^2= 1.5D+00 + MO Center= 7.5D-02, -6.4D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.543658 1 O px 7 0.506418 1 O px - 34 0.290275 4 H s 32 -0.204832 3 H s - 33 0.171279 4 H s + 4 0.543464 1 O py 8 0.506237 1 O py + 34 0.284933 4 H s 32 -0.219069 3 H s + 33 0.168127 4 H s Vector 9 Occ=2.000000D+00 E=-3.100432D-01 Symmetry=e - MO Center= 7.4D-02, -6.6D-02, 3.7D-01, r^2= 1.5D+00 + MO Center= -7.5D-02, 6.4D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.543658 1 O py 8 0.506418 1 O py - 36 0.285850 5 H s 32 -0.216921 3 H s - 35 0.168668 5 H s + 3 0.543464 1 O px 7 0.506237 1 O px + 36 0.290986 5 H s 32 -0.202533 3 H s + 35 0.171699 5 H s Vector 10 Occ=0.000000D+00 E= 2.759719D-01 Symmetry=a1 - MO Center= 2.8D-16, 3.3D-16, -1.1D+00, r^2= 3.5D+00 + MO Center= 1.2D-15, 1.1D-15, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.432311 2 C s 32 -1.234666 3 H s 34 -1.234666 4 H s 36 -1.234666 5 H s - 24 -0.848352 2 C pz 20 -0.178526 2 C pz + 24 0.848352 2 C pz 20 0.178526 2 C pz Vector 11 Occ=0.000000D+00 E= 3.630719D-01 Symmetry=e - MO Center= -4.5D-01, 5.1D-02, -9.5D-01, r^2= 3.0D+00 + MO Center= 1.3D-01, -4.3D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.848458 4 H s 22 1.392735 2 C px - 36 -1.042389 5 H s 32 -0.806069 3 H s - 23 -0.485587 2 C py 18 0.358511 2 C px - 7 -0.323961 1 O px + 34 1.853265 4 H s 23 1.430438 2 C py + 32 -0.951473 3 H s 36 -0.901792 5 H s + 19 0.368217 2 C py 22 -0.359654 2 C px + 8 -0.332731 1 O py Vector 12 Occ=0.000000D+00 E= 3.630719D-01 Symmetry=e - MO Center= 4.5D-01, -5.1D-02, -9.5D-01, r^2= 3.0D+00 + MO Center= -1.3D-01, 4.3D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.669032 3 H s 36 -1.532592 5 H s - 23 -1.392735 2 C py 22 -0.485587 2 C px - 19 -0.358511 2 C py 8 0.323961 1 O py + 36 -1.619316 5 H s 32 1.590633 3 H s + 22 -1.430438 2 C px 18 -0.368217 2 C px + 23 -0.359654 2 C py 7 0.332731 1 O px Vector 13 Occ=0.000000D+00 E= 4.162601D-01 Symmetry=a1 - MO Center= -6.6D-17, 4.3D-17, -5.9D-01, r^2= 2.6D+00 + MO Center= -1.8D-16, -1.8D-16, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.853491 1 O s 24 -1.785072 2 C pz - 21 -1.604033 2 C s 9 -0.991600 1 O pz - 5 -0.194554 1 O pz + 6 1.853491 1 O s 24 1.785072 2 C pz + 21 -1.604033 2 C s 9 0.991600 1 O pz + 5 0.194554 1 O pz Vector 14 Occ=0.000000D+00 E= 8.162957D-01 Symmetry=e - MO Center= -1.7D-01, 9.5D-02, -5.1D-01, r^2= 2.1D+00 + MO Center= -1.8D-01, 6.7D-02, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.651306 2 C py 19 -0.735988 2 C py - 35 0.460075 5 H s 31 -0.399276 3 H s - 36 0.302681 5 H s 8 -0.267419 1 O py - 32 -0.262682 3 H s 22 0.232479 2 C px - 4 -0.167838 1 O py + 23 1.627648 2 C py 19 -0.725444 2 C py + 33 0.443115 4 H s 31 -0.421883 3 H s + 22 0.362794 2 C px 34 0.291523 4 H s + 32 -0.277554 3 H s 8 -0.263588 1 O py + 4 -0.165433 1 O py 18 -0.161698 2 C px Vector 15 Occ=0.000000D+00 E= 8.162957D-01 Symmetry=e - MO Center= 1.7D-01, -9.5D-02, -5.1D-01, r^2= 2.1D+00 + MO Center= 1.8D-01, -6.7D-02, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.651306 2 C px 18 -0.735988 2 C px - 33 0.496147 4 H s 34 0.326412 4 H s - 31 -0.300726 3 H s 7 -0.267419 1 O px - 23 -0.232479 2 C py 32 -0.197846 3 H s - 35 -0.195420 5 H s 3 -0.167838 1 O px + 22 1.627648 2 C px 18 -0.725444 2 C px + 35 0.499407 5 H s 23 -0.362794 2 C py + 36 0.328557 5 H s 31 -0.268091 3 H s + 7 -0.263588 1 O px 33 -0.231316 4 H s + 32 -0.176376 3 H s 3 -0.165433 1 O px Vector 16 Occ=0.000000D+00 E= 9.175699D-01 Symmetry=a1 - MO Center= 6.6D-18, -6.5D-18, -6.5D-02, r^2= 1.3D+00 + MO Center= 1.6D-17, 1.1D-19, 6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010263 2 C pz 24 -0.965223 2 C pz - 6 0.527397 1 O s 17 0.500824 2 C s - 5 0.316980 1 O pz 2 -0.248665 1 O s - 9 0.245462 1 O pz 21 -0.176793 2 C s + 6 -0.527397 1 O s 17 -0.500824 2 C s + 5 0.316980 1 O pz 2 0.248665 1 O s + 9 0.245462 1 O pz 21 0.176793 2 C s Vector 17 Occ=0.000000D+00 E= 1.140776D+00 Symmetry=a1 - MO Center= 1.4D-16, -8.1D-17, 6.1D-01, r^2= 2.4D+00 + MO Center= -5.2D-18, -1.0D-16, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.662613 1 O s 21 1.381499 2 C s - 2 -0.912619 1 O s 24 -0.634645 2 C pz - 9 0.535189 1 O pz 5 -0.504337 1 O pz + 2 -0.912619 1 O s 24 0.634645 2 C pz + 9 -0.535189 1 O pz 5 0.504337 1 O pz 17 -0.457121 2 C s 15 -0.411100 1 O dzz 31 -0.330395 3 H s 33 -0.330395 4 H s Vector 18 Occ=0.000000D+00 E= 1.145553D+00 Symmetry=e - MO Center= 6.8D-02, -3.2D-01, -8.2D-01, r^2= 1.8D+00 + MO Center= 6.8D-03, -3.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.497707 5 H s 23 1.156522 2 C py - 19 -0.821085 2 C py 35 -0.794379 5 H s - 34 -0.782697 4 H s 32 -0.715010 3 H s - 33 0.415140 4 H s 31 0.379239 3 H s - 22 -0.342460 2 C px 18 0.243133 2 C px + 34 1.487340 4 H s 23 1.119053 2 C py + 36 -0.899735 5 H s 19 -0.794483 2 C py + 33 -0.788880 4 H s 32 -0.587605 3 H s + 35 0.477217 5 H s 22 -0.450047 2 C px + 18 0.319515 2 C px 31 0.311664 3 H s Vector 19 Occ=0.000000D+00 E= 1.145553D+00 Symmetry=e - MO Center= -6.8D-02, 3.2D-01, -8.2D-01, r^2= 1.8D+00 + MO Center= -6.8D-03, 3.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.316592 3 H s 34 -1.277513 4 H s - 22 -1.156522 2 C px 18 0.821085 2 C px - 31 -0.698316 3 H s 33 0.677589 4 H s - 23 -0.342460 2 C py 19 0.243133 2 C py - 27 0.241753 2 C dxz 26 -0.216044 2 C dxy + 32 1.378178 3 H s 36 -1.197970 5 H s + 22 -1.119053 2 C px 18 0.794483 2 C px + 31 -0.730981 3 H s 35 0.635399 5 H s + 23 -0.450047 2 C py 19 0.319515 2 C py + 27 -0.233920 2 C dxz 26 -0.226150 2 C dxy center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20913509 + x = 0.00000000 y = 0.00000000 z = -0.20913509 moments of inertia (a.u.) ------------------ - 64.446477739421 0.000000000000 0.000000000000 - 0.000000000000 64.446477739421 0.000000000000 - 0.000000000000 0.000000000000 10.976065552120 + 64.446477765903 0.000000000000 0.000000000000 + 0.000000000000 64.446477765903 0.000000000000 + 0.000000000000 0.000000000000 10.976065555502 Mulliken analysis of the total density -------------------------------------- @@ -2758,7 +2762,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.373109 0.000000 0.410780 + 1 0 0 1 1.373109 0.000000 -0.410779 2 2 0 0 -11.504022 0.000000 5.445422 2 1 1 0 0.000000 0.000000 0.000000 @@ -2786,11 +2790,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.80600868 - 2 c 6.0000 0.00000000 0.00000000 -0.53417711 - 3 h 1.0000 0.71298876 0.71298876 -1.00859441 - 4 h 1.0000 -0.97396075 0.26097200 -1.00859441 - 5 h 1.0000 0.26097200 -0.97396075 -1.00859441 + 1 o 8.0000 0.00000000 0.00000000 -0.80600859 + 2 c 6.0000 0.00000000 0.00000000 0.53417680 + 3 h 1.0000 0.71298848 0.71298848 1.00859448 + 4 h 1.0000 0.26097190 -0.97396038 1.00859448 + 5 h 1.0000 -0.97396038 0.26097190 1.00859448 Atomic Mass ----------- @@ -2800,13 +2804,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5275830654 + Effective nuclear repulsion energy (a.u.) 34.5275912267 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4104929443 + 0.0000000000 0.0000000000 -0.4104947237 Symmetry information -------------------- @@ -2844,11 +2848,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.52313555 1.720 - 2 0.00000000 0.00000000 -1.00944837 2.000 - 3 1.34735338 1.34735338 -1.90596706 1.300 - 4 -1.84051895 0.49316556 -1.90596706 1.300 - 5 0.49316556 -1.84051895 -1.90596706 1.300 + 1 0.00000000 0.00000000 -1.52313537 1.720 + 2 0.00000000 0.00000000 1.00944777 2.000 + 3 1.34735286 1.34735286 1.90596720 1.300 + 4 0.49316538 -1.84051824 1.90596720 1.300 + 5 -1.84051824 0.49316538 1.90596720 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -2877,8 +2881,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -2900,7 +2904,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 7.7s + Forming initial guess at 6.8s Loading old vectors from job with title : @@ -2923,7 +2927,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 7.7s + Starting SCF solution at 6.8s @@ -2940,9 +2944,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 6.630D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -2951,37 +2955,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3794716525 1.55D-01 6.61D-02 3.6 - 2 -114.3833943597 6.50D-03 2.00D-03 3.7 - 3 -114.3833996289 1.46D-05 3.82D-06 3.7 + 1 -114.3794716564 1.55D-01 6.61D-02 2.9 + 2 -114.3833943733 6.50D-03 2.23D-03 2.9 + 3 -114.3833996424 1.46D-05 4.26D-06 2.9 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5107285292 1.30D-01 5.07D-02 3.7 - 2 -114.5137009192 2.57D-02 1.23D-02 3.8 - 3 -114.5137843208 4.77D-03 2.28D-03 3.9 - 4 -114.5137820193 8.63D-04 3.94D-04 4.0 - 5 -114.5137810479 1.55D-04 7.14D-05 4.0 - 6 -114.5137808495 2.78D-05 1.32D-05 4.1 + 1 -114.5107285417 1.30D-01 5.07D-02 3.0 + 2 -114.5137009199 2.57D-02 1.23D-02 3.0 + 3 -114.5137843196 4.77D-03 2.28D-03 3.1 + 4 -114.5137820197 8.63D-04 3.94D-04 3.1 + 5 -114.5137810480 1.55D-04 7.14D-05 3.2 + 6 -114.5137808510 2.78D-05 1.32D-05 3.2 COSMO solvation results ----------------------- - gas phase energy = -114.3833996289 - sol phase energy = -114.5137808495 - (electrostatic) solvation energy = 0.1303812207 ( 81.82 kcal/mol) + gas phase energy = -114.3833996424 + sol phase energy = -114.5137808510 + (electrostatic) solvation energy = 0.1303812085 ( 81.82 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.513780849537 - One-electron energy = -235.056012779202 - Two-electron energy = 81.705244805975 - Nuclear repulsion energy = 34.527583065431 + Total SCF energy = -114.513780850989 + One-electron energy = -235.056028234682 + Two-electron energy = 81.705252025375 + Nuclear repulsion energy = 34.527591226742 - Time for solution = 0.5s + Time for solution = 0.4s @@ -3027,170 +3031,167 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.122153D+01 Symmetry=a1 - MO Center= -1.0D-20, -1.2D-20, -5.3D-01, r^2= 2.7D-02 + MO Center= 0.0D+00, -4.7D-21, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995826 2 C s Vector 3 Occ=2.000000D+00 E=-1.194828D+00 Symmetry=a1 - MO Center= -7.0D-19, 8.7D-19, 4.6D-01, r^2= 6.3D-01 + MO Center= 3.3D-19, 7.0D-19, -4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.434129 1 O s 2 0.421890 1 O s + 6 0.434128 1 O s 2 0.421890 1 O s 1 -0.195573 1 O s 17 0.190498 2 C s - Vector 4 Occ=2.000000D+00 E=-8.277152D-01 Symmetry=a1 - MO Center= 1.7D-17, 1.4D-17, -6.0D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-8.277153D-01 Symmetry=a1 + MO Center= -1.7D-17, 6.1D-18, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310818 2 C s 17 -0.304398 2 C s 6 0.302755 1 O s 2 0.191181 1 O s - 20 0.169291 2 C pz 16 0.157668 2 C s + 20 -0.169291 2 C pz 16 0.157668 2 C s - Vector 5 Occ=2.000000D+00 E=-5.425504D-01 Symmetry=e - MO Center= -1.9D-01, -9.1D-03, -4.5D-01, r^2= 1.5D+00 + Vector 5 Occ=2.000000D+00 E=-5.425505D-01 Symmetry=e + MO Center= -1.7D-01, -7.5D-02, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.358331 2 C px 3 0.227567 1 O px - 33 -0.226411 4 H s 34 -0.215729 4 H s - 22 0.175175 2 C px 19 -0.158698 2 C py - 7 0.153593 1 O px + 18 0.323704 2 C px 19 -0.220912 2 C py + 35 -0.216269 5 H s 3 0.205576 1 O px + 36 -0.206065 5 H s 33 0.173766 4 H s + 34 0.165568 4 H s 22 0.158247 2 C px - Vector 6 Occ=2.000000D+00 E=-5.425504D-01 Symmetry=e - MO Center= 1.9D-01, 9.1D-03, -4.5D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-5.425505D-01 Symmetry=e + MO Center= 1.7D-01, 7.5D-02, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.358331 2 C py 4 0.227567 1 O py - 31 0.213780 3 H s 32 0.203694 3 H s - 35 -0.178375 5 H s 23 0.175175 2 C py - 36 -0.169959 5 H s 18 0.158698 2 C px - 8 0.153593 1 O py + 19 0.323704 2 C py 31 0.225187 3 H s + 18 0.220912 2 C px 32 0.214562 3 H s + 4 0.205576 1 O py 23 0.158247 2 C py - Vector 7 Occ=2.000000D+00 E=-4.795972D-01 Symmetry=a1 - MO Center= 9.1D-18, 0.0D+00, 5.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-4.795973D-01 Symmetry=a1 + MO Center= 8.7D-18, -2.2D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469793 1 O pz 20 -0.361457 2 C pz - 6 0.352049 1 O s 9 0.339548 1 O pz + 6 -0.352049 1 O s 9 0.339548 1 O pz Vector 8 Occ=2.000000D+00 E=-3.100430D-01 Symmetry=e - MO Center= 7.5D-02, -6.5D-02, 3.7D-01, r^2= 1.5D+00 + MO Center= -7.5D-02, 6.4D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.543526 1 O py 8 0.506295 1 O py - 36 0.285101 5 H s 32 -0.218567 3 H s - 35 0.168232 5 H s + 3 0.543478 1 O px 7 0.506250 1 O px + 36 0.290947 5 H s 32 -0.202506 3 H s + 35 0.171682 5 H s Vector 9 Occ=2.000000D+00 E=-3.100430D-01 Symmetry=e - MO Center= -7.5D-02, 6.5D-02, 3.7D-01, r^2= 1.5D+00 + MO Center= 7.5D-02, -6.4D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.543526 1 O px 7 0.506295 1 O px - 34 0.290792 4 H s 32 -0.203016 3 H s - 33 0.171590 4 H s + 4 0.543478 1 O py 8 0.506250 1 O py + 34 0.284895 4 H s 32 -0.219040 3 H s + 33 0.168111 4 H s - Vector 10 Occ=0.000000D+00 E= 2.759680D-01 Symmetry=a1 - MO Center= -3.9D-16, -3.3D-16, -1.1D+00, r^2= 3.5D+00 + Vector 10 Occ=0.000000D+00 E= 2.759681D-01 Symmetry=a1 + MO Center= 1.1D-16, 0.0D+00, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.432121 2 C s 32 -1.234585 3 H s + 21 2.432122 2 C s 32 -1.234585 3 H s 34 -1.234585 4 H s 36 -1.234585 5 H s - 24 -0.848189 2 C pz 20 -0.178528 2 C pz + 24 0.848190 2 C pz 20 0.178528 2 C pz - Vector 11 Occ=0.000000D+00 E= 3.630566D-01 Symmetry=e - MO Center= -3.1D-01, -3.3D-01, -9.5D-01, r^2= 3.0D+00 + Vector 11 Occ=0.000000D+00 E= 3.630567D-01 Symmetry=e + MO Center= 3.5D-01, -2.9D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.614266 5 H s 34 1.595761 4 H s - 23 -1.053296 2 C py 22 1.032471 2 C px - 19 -0.271135 2 C py 18 0.265774 2 C px - 8 0.244973 1 O py 7 -0.240130 1 O px + 34 1.765414 4 H s 23 1.473265 2 C py + 32 -1.371391 3 H s 36 -0.394023 5 H s + 19 0.379242 2 C py 8 -0.342649 1 O py - Vector 12 Occ=0.000000D+00 E= 3.630566D-01 Symmetry=e - MO Center= 3.1D-01, 3.3D-01, -9.5D-01, r^2= 3.0D+00 + Vector 12 Occ=0.000000D+00 E= 3.630567D-01 Symmetry=e + MO Center= -3.5D-01, 2.9D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.853310 3 H s 22 -1.053296 2 C px - 23 -1.032471 2 C py 34 -0.942680 4 H s - 36 -0.910630 5 H s 18 -0.271135 2 C px - 19 -0.265774 2 C py 7 0.244973 1 O px - 8 0.240130 1 O py + 36 1.811035 5 H s 22 1.473265 2 C px + 32 -1.246752 3 H s 34 -0.564283 4 H s + 18 0.379242 2 C px 7 -0.342649 1 O px - Vector 13 Occ=0.000000D+00 E= 4.162537D-01 Symmetry=a1 - MO Center= -2.1D-17, 4.4D-17, -5.9D-01, r^2= 2.6D+00 + Vector 13 Occ=0.000000D+00 E= 4.162538D-01 Symmetry=a1 + MO Center= 1.9D-16, -3.6D-16, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.853225 1 O s 24 -1.784896 2 C pz - 21 -1.603953 2 C s 9 -0.991585 1 O pz - 5 -0.194594 1 O pz + 6 1.853227 1 O s 24 1.784897 2 C pz + 21 -1.603954 2 C s 9 0.991585 1 O pz + 5 0.194594 1 O pz - Vector 14 Occ=0.000000D+00 E= 8.163077D-01 Symmetry=e - MO Center= -1.3D-01, 1.5D-01, -5.1D-01, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 8.163076D-01 Symmetry=e + MO Center= 1.9D-02, 1.9D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.666368 2 C py 19 -0.742732 2 C py - 35 0.487403 5 H s 31 -0.339741 3 H s - 36 0.320638 5 H s 8 -0.269838 1 O py - 32 -0.223499 3 H s 4 -0.169364 1 O py + 23 1.508020 2 C py 22 -0.711822 2 C px + 19 -0.672153 2 C py 33 0.491854 4 H s + 34 0.323566 4 H s 35 -0.323094 5 H s + 18 0.317273 2 C px 8 -0.244196 1 O py + 36 -0.212548 5 H s 31 -0.168759 3 H s - Vector 15 Occ=0.000000D+00 E= 8.163077D-01 Symmetry=e - MO Center= 1.3D-01, -1.5D-01, -5.1D-01, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 8.163076D-01 Symmetry=e + MO Center= -1.9D-02, -1.9D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.666368 2 C px 18 -0.742732 2 C px - 33 0.477552 4 H s 31 -0.366655 3 H s - 34 0.314158 4 H s 7 -0.269838 1 O px - 32 -0.241204 3 H s 3 -0.169364 1 O px + 22 1.508020 2 C px 23 0.711822 2 C py + 18 -0.672153 2 C px 31 -0.470510 3 H s + 35 0.381405 5 H s 19 -0.317273 2 C py + 32 -0.309526 3 H s 36 0.250908 5 H s + 7 -0.244196 1 O px 26 -0.162025 2 C dxy - Vector 16 Occ=0.000000D+00 E= 9.175145D-01 Symmetry=a1 - MO Center= 5.4D-18, -6.5D-18, -6.6D-02, r^2= 1.3D+00 + Vector 16 Occ=0.000000D+00 E= 9.175148D-01 Symmetry=a1 + MO Center= 1.8D-17, 7.6D-18, 6.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.010275 2 C pz 24 -0.965317 2 C pz - 6 0.527502 1 O s 17 0.500768 2 C s - 5 0.317003 1 O pz 2 -0.248632 1 O s - 9 0.245293 1 O pz 21 -0.176946 2 C s + 20 1.010275 2 C pz 24 -0.965316 2 C pz + 6 -0.527502 1 O s 17 -0.500768 2 C s + 5 0.317003 1 O pz 2 0.248632 1 O s + 9 0.245294 1 O pz 21 0.176945 2 C s Vector 17 Occ=0.000000D+00 E= 1.140740D+00 Symmetry=a1 - MO Center= -1.2D-16, -2.0D-16, 6.1D-01, r^2= 2.4D+00 + MO Center= 1.6D-16, -2.5D-17, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.662557 1 O s 21 1.381308 2 C s - 2 -0.912640 1 O s 24 -0.634477 2 C pz - 9 0.534952 1 O pz 5 -0.504128 1 O pz - 17 -0.457046 2 C s 15 -0.411061 1 O dzz - 31 -0.330608 3 H s 33 -0.330608 4 H s + 6 1.662557 1 O s 21 1.381309 2 C s + 2 -0.912640 1 O s 24 0.634478 2 C pz + 9 -0.534954 1 O pz 5 0.504129 1 O pz + 17 -0.457047 2 C s 15 -0.411061 1 O dzz + 31 -0.330606 3 H s 33 -0.330606 4 H s Vector 18 Occ=0.000000D+00 E= 1.145543D+00 Symmetry=e - MO Center= -2.4D-01, -2.3D-01, -8.2D-01, r^2= 1.8D+00 + MO Center= 2.9D-01, 1.5D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.302249 4 H s 36 -1.292637 5 H s - 22 0.858355 2 C px 23 -0.847411 2 C py - 33 -0.690723 4 H s 35 0.685625 5 H s - 18 -0.609387 2 C px 19 0.601617 2 C py - 27 -0.179403 2 C dxz 29 0.177116 2 C dyz + 32 1.478668 3 H s 23 -0.979022 2 C py + 34 -0.948102 4 H s 31 -0.784297 3 H s + 22 -0.704552 2 C px 19 0.695055 2 C py + 36 -0.530566 5 H s 33 0.502881 4 H s + 18 0.500195 2 C px 35 0.281416 5 H s Vector 19 Occ=0.000000D+00 E= 1.145543D+00 Symmetry=e - MO Center= 2.4D-01, 2.3D-01, -8.2D-01, r^2= 1.8D+00 + MO Center= -2.9D-01, -1.5D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.498158 3 H s 23 -0.858355 2 C py - 22 -0.847411 2 C px 31 -0.794635 3 H s - 36 -0.757403 5 H s 34 -0.740755 4 H s - 19 0.609387 2 C py 18 0.601617 2 C px - 35 0.401733 5 H s 33 0.392902 4 H s + 36 1.401096 5 H s 34 -1.160032 4 H s + 22 0.979022 2 C px 35 -0.743152 5 H s + 23 -0.704552 2 C py 18 -0.695055 2 C px + 33 0.615290 4 H s 19 0.500195 2 C py + 32 -0.241065 3 H s 27 0.204624 2 C dxz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20911442 + x = 0.00000000 y = 0.00000000 z = -0.20911455 moments of inertia (a.u.) ------------------ - 64.450804111963 0.000000000000 0.000000000000 - 0.000000000000 64.450804111963 0.000000000000 - 0.000000000000 0.000000000000 10.977397989441 + 64.450776802236 0.000000000000 0.000000000000 + 0.000000000000 64.450776802236 0.000000000000 + 0.000000000000 0.000000000000 10.977389538058 Mulliken analysis of the total density -------------------------------------- @@ -3212,14 +3213,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.373247 0.000000 0.410493 + 1 0 0 1 1.373246 0.000000 -0.410495 - 2 2 0 0 -11.503959 0.000000 5.446083 + 2 2 0 0 -11.503960 0.000000 5.446079 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.503959 0.000000 5.446083 + 2 0 2 0 -11.503960 0.000000 5.446079 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.339622 0.000000 35.571583 + 2 0 0 2 -14.339621 0.000000 35.571573 Parallel integral file used 4 records with 0 large values @@ -3238,23 +3239,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.523136 0.000000 0.000000 0.000059 - 2 c 0.000000 0.000000 -1.009448 0.000000 0.000000 -0.000064 - 3 h 1.347353 1.347353 -1.905967 0.000022 0.000022 0.000002 - 4 h -1.840519 0.493166 -1.905967 -0.000030 0.000008 0.000002 - 5 h 0.493166 -1.840519 -1.905967 0.000008 -0.000030 0.000002 + 1 o 0.000000 0.000000 -1.523135 0.000000 0.000000 -0.000058 + 2 c 0.000000 0.000000 1.009448 0.000000 0.000000 0.000063 + 3 h 1.347353 1.347353 1.905967 0.000022 0.000022 -0.000002 + 4 h 0.493165 -1.840518 1.905967 0.000008 -0.000030 -0.000002 + 5 h -1.840518 0.493165 1.905967 -0.000030 0.000008 -0.000002 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.19 | + | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.03 | 0.20 | + | WALL | 0.03 | 0.18 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -114.51378085 -1.8D-07 0.00006 0.00002 0.00032 0.00061 9.0 +@ 3 -114.51378085 -1.8D-07 0.00006 0.00002 0.00032 0.00061 7.9 ok ok ok ok @@ -3270,12 +3271,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.11435 0.00003 3 Stretch 2 4 1.11435 0.00003 4 Stretch 2 5 1.11435 0.00003 - 5 Bend 1 2 3 115.19715 -0.00001 - 6 Bend 1 2 4 115.19715 -0.00001 - 7 Bend 1 2 5 115.19715 -0.00001 - 8 Bend 3 2 4 103.18674 0.00001 - 9 Bend 3 2 5 103.18674 0.00001 - 10 Bend 4 2 5 103.18674 0.00001 + 5 Bend 1 2 3 115.19717 -0.00001 + 6 Bend 1 2 4 115.19717 -0.00001 + 7 Bend 1 2 5 115.19717 -0.00001 + 8 Bend 3 2 4 103.18671 0.00001 + 9 Bend 3 2 5 103.18671 0.00001 + 10 Bend 4 2 5 103.18671 0.00001 ---------------------- @@ -3285,7 +3286,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -114.51378085 -1.8D-07 0.00006 0.00002 0.00032 0.00061 9.0 +@ 3 -114.51378085 -1.8D-07 0.00006 0.00002 0.00032 0.00061 7.9 ok ok ok ok @@ -3301,12 +3302,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.11435 0.00003 3 Stretch 2 4 1.11435 0.00003 4 Stretch 2 5 1.11435 0.00003 - 5 Bend 1 2 3 115.19715 -0.00001 - 6 Bend 1 2 4 115.19715 -0.00001 - 7 Bend 1 2 5 115.19715 -0.00001 - 8 Bend 3 2 4 103.18674 0.00001 - 9 Bend 3 2 5 103.18674 0.00001 - 10 Bend 4 2 5 103.18674 0.00001 + 5 Bend 1 2 3 115.19717 -0.00001 + 6 Bend 1 2 4 115.19717 -0.00001 + 7 Bend 1 2 5 115.19717 -0.00001 + 8 Bend 3 2 4 103.18671 0.00001 + 9 Bend 3 2 5 103.18671 0.00001 + 10 Bend 4 2 5 103.18671 0.00001 @@ -3317,11 +3318,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.80600868 - 2 c 6.0000 0.00000000 0.00000000 -0.53417711 - 3 h 1.0000 0.71298876 0.71298876 -1.00859441 - 4 h 1.0000 -0.97396075 0.26097200 -1.00859441 - 5 h 1.0000 0.26097200 -0.97396075 -1.00859441 + 1 o 8.0000 0.00000000 0.00000000 -0.80600859 + 2 c 6.0000 0.00000000 0.00000000 0.53417680 + 3 h 1.0000 0.71298848 0.71298848 1.00859448 + 4 h 1.0000 0.26097190 -0.97396038 1.00859448 + 5 h 1.0000 -0.97396038 0.26097190 1.00859448 Atomic Mass ----------- @@ -3331,13 +3332,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5275830654 + Effective nuclear repulsion energy (a.u.) 34.5275912267 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4104929443 + 0.0000000000 0.0000000000 -0.4104947237 Symmetry information -------------------- @@ -3368,12 +3369,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.11435 0.01339 3 Stretch 2 4 1.11435 0.01339 4 Stretch 2 5 1.11435 0.01339 - 5 Bend 1 2 3 115.19715 1.87917 - 6 Bend 1 2 4 115.19715 1.87917 - 7 Bend 1 2 5 115.19715 1.87917 - 8 Bend 3 2 4 103.18674 -2.17864 - 9 Bend 3 2 5 103.18674 -2.17864 - 10 Bend 4 2 5 103.18674 -2.17864 + 5 Bend 1 2 3 115.19717 1.87920 + 6 Bend 1 2 4 115.19717 1.87920 + 7 Bend 1 2 5 115.19717 1.87920 + 8 Bend 3 2 4 103.18671 -2.17867 + 9 Bend 3 2 5 103.18671 -2.17867 + 10 Bend 4 2 5 103.18671 -2.17867 ============================================================================== internuclear distances @@ -3408,7 +3409,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 4.3s wall: 8.0s + Task times cpu: 3.4s wall: 6.9s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -3419,10 +3420,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 4361 4361 4.50e+04 9228 2.47e+04 0 0 2183 -number of processes/call 1.31e+00 1.43e+00 1.13e+00 0.00e+00 0.00e+00 -bytes total: 3.41e+07 1.79e+07 1.38e+07 0.00e+00 0.00e+00 1.75e+04 -bytes remote: 7.62e+06 1.66e+06 3.64e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 4361 4361 4.42e+04 9204 2.46e+04 0 0 2149 +number of processes/call 1.32e+00 1.43e+00 1.13e+00 0.00e+00 0.00e+00 +bytes total: 3.40e+07 1.79e+07 1.35e+07 0.00e+00 0.00e+00 1.72e+04 +bytes remote: 7.65e+06 1.66e+06 3.74e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 87136 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -3464,17 +3465,18 @@ MA usage statistics: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, - D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, - M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, - Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, - M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. H. van Lenthe, A. Wong, Z. Zhang. + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z.Zhang. - Total times cpu: 4.3s wall: 9.0s + Total times cpu: 3.4s wall: 7.9s diff --git a/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out b/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out index 2bcb4f02de..f94c727394 100644 --- a/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out +++ b/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out @@ -79,17 +79,17 @@ task scf optimize --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem - date = Wed Aug 28 16:13:51 2013 + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 24 14:23:24 2013 - compiled = Wed_Aug_28_14:31:40_2013 - source = /home/d3y133/nwchem-dev/nwchem-ref + compiled = Tue_Sep_24_14:15:10_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 nwchem branch = Development - nwchem revision = 24360 - ga revision = 10388 + nwchem revision = 24582 + ga revision = 10418 input = cosmo_h3co_ecp.nw prefix = h3co_dat. - data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.db status = startup nproc = 4 time left = -1s @@ -110,8 +110,8 @@ task scf optimize Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir @@ -139,11 +139,11 @@ task scf optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.79341743 - 2 c 6.0000 0.00000000 0.00000000 -0.55999407 - 3 h 1.0000 0.71491134 0.71491134 -0.99579167 - 4 h 1.0000 -0.97658705 0.26167571 -0.99579167 - 5 h 1.0000 0.26167571 -0.97658705 -0.99579167 + 1 o 8.0000 0.00000000 0.00000000 -0.79341743 + 2 c 6.0000 0.00000000 0.00000000 0.55999407 + 3 h 1.0000 0.71491134 0.71491134 0.99579167 + 4 h 1.0000 0.26167571 -0.97658705 0.99579167 + 5 h 1.0000 -0.97658705 0.26167571 0.99579167 Atomic Mass ----------- @@ -198,11 +198,11 @@ task scf optimize ------------------- 5 geometry - o 0.00000000 0.00000000 0.79341743 - c 0.00000000 0.00000000 -0.55999407 - h 0.71491134 0.71491134 -0.99579167 - h -0.97658705 0.26167571 -0.99579167 - h 0.26167571 -0.97658705 -0.99579167 + o 0.00000000 0.00000000 -0.79341743 + c 0.00000000 0.00000000 0.55999407 + h 0.71491134 0.71491134 0.99579167 + h 0.26167571 -0.97658705 0.99579167 + h -0.97658705 0.26167571 0.99579167 ============================================================================== internuclear distances @@ -237,7 +237,7 @@ task scf optimize library name resolved from: environment - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -297,7 +297,7 @@ task scf optimize library name resolved from: environment - library file name is: + library file name is: **** WARNING Zero Coefficient **** on atom " c" @@ -389,11 +389,11 @@ task scf optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.79341743 - 2 c 6.0000 0.00000000 0.00000000 -0.55999407 - 3 h 1.0000 0.71491134 0.71491134 -0.99579167 - 4 h 1.0000 -0.97658705 0.26167571 -0.99579167 - 5 h 1.0000 0.26167571 -0.97658705 -0.99579167 + 1 o 8.0000 0.00000000 0.00000000 -0.79341743 + 2 c 6.0000 0.00000000 0.00000000 0.55999407 + 3 h 1.0000 0.71491134 0.71491134 0.99579167 + 4 h 1.0000 0.26167571 -0.97658705 0.99579167 + 5 h 1.0000 -0.97658705 0.26167571 0.99579167 Atomic Mass ----------- @@ -447,11 +447,11 @@ task scf optimize -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.49934154 1.720 - 2 0.00000000 0.00000000 -1.05823535 2.000 - 3 1.35098654 1.35098654 -1.88177340 1.300 - 4 -1.84548193 0.49449539 -1.88177340 1.300 - 5 0.49449539 -1.84548193 -1.88177340 1.300 + 1 0.00000000 0.00000000 -1.49934154 1.720 + 2 0.00000000 0.00000000 1.05823535 2.000 + 3 1.35098654 1.35098654 1.88177340 1.300 + 4 0.49449539 -1.84548193 1.88177340 1.300 + 5 -1.84548193 0.49449539 1.88177340 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -481,7 +481,7 @@ task scf optimize charge = -1.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -555,9 +555,9 @@ task scf optimize #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -568,33 +568,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----- ------------------- --------- --------- -------- 1 -22.8521756376 8.22D-01 4.41D-01 0.1 2 -22.9031813836 1.71D-01 8.25D-02 0.1 - 3 -22.9057263968 9.64D-03 3.25D-03 0.1 + 3 -22.9057263968 9.64D-03 3.71D-03 0.1 4 -22.9057432440 4.79D-05 2.23D-05 0.1 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0390986512 1.55D-01 7.05D-02 0.2 - 2 -23.0433071460 2.75D-02 1.37D-02 0.2 - 3 -23.0435061771 5.00D-03 2.39D-03 0.2 - 4 -23.0435171476 8.76D-04 4.06D-04 0.3 - 5 -23.0435183135 1.55D-04 7.25D-05 0.3 - 6 -23.0435184907 2.72D-05 1.32D-05 0.4 + 1 -23.0390986384 1.55D-01 7.05D-02 0.1 + 2 -23.0433071449 2.75D-02 1.37D-02 0.2 + 3 -23.0435061782 5.00D-03 2.39D-03 0.2 + 4 -23.0435171476 8.76D-04 4.06D-04 0.2 + 5 -23.0435183136 1.55D-04 7.25D-05 0.3 + 6 -23.0435184868 2.72D-05 1.32D-05 0.3 COSMO solvation results ----------------------- gas phase energy = -22.9057432440 - sol phase energy = -23.0435184907 - (electrostatic) solvation energy = 0.1377752467 ( 86.46 kcal/mol) + sol phase energy = -23.0435184868 + (electrostatic) solvation energy = 0.1377752428 ( 86.46 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.043518490691 - One-electron energy = -85.336565159941 - Two-electron energy = 38.279764878497 + Total SCF energy = -23.043518486784 + One-electron energy = -85.336565096841 + Two-electron energy = 38.279764880894 Nuclear repulsion energy = 20.693127128192 Time for solution = 0.3s @@ -641,160 +641,165 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 1 Occ=2.000000D+00 E=-1.235791D+00 Symmetry=a1 - MO Center= -7.3D-18, 8.1D-17, 4.4D-01, r^2= 6.3D-01 + MO Center= -1.3D-18, -1.1D-18, -4.4D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.439018 1 O s 1 -0.391434 1 O s 12 -0.244283 2 C s Vector 2 Occ=2.000000D+00 E=-8.562367D-01 Symmetry=a1 - MO Center= -2.7D-17, 2.1D-17, -5.9D-01, r^2= 1.4D+00 + MO Center= -1.7D-17, -1.8D-17, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.419385 2 C s 2 0.286112 1 O s 13 -0.197883 2 C s 1 -0.188379 1 O s - 16 -0.153133 2 C pz 20 -0.150285 3 H s + 16 0.153133 2 C pz 20 -0.150285 3 H s 22 -0.150285 4 H s 24 -0.150285 5 H s Vector 3 Occ=2.000000D+00 E=-5.675957D-01 Symmetry=e - MO Center= 8.7D-03, -1.7D-01, -4.5D-01, r^2= 1.5D+00 + MO Center= 1.5D-01, -9.0D-02, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.376659 2 C py 24 0.239561 5 H s - 4 -0.226136 1 O py 18 -0.192695 2 C py - 25 0.177587 5 H s + 15 0.400727 2 C py 4 -0.240586 1 O py + 22 0.223575 4 H s 18 -0.205008 2 C py + 20 -0.189492 3 H s 23 0.165736 4 H s + 7 -0.158272 1 O py Vector 4 Occ=2.000000D+00 E=-5.675957D-01 Symmetry=e - MO Center= -8.7D-03, 1.7D-01, -4.5D-01, r^2= 1.5D+00 + MO Center= -1.5D-01, 9.0D-02, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.376659 2 C px 3 -0.226136 1 O px - 20 -0.220184 3 H s 22 0.194747 4 H s - 17 -0.192695 2 C px 21 -0.163223 3 H s + 14 0.400727 2 C px 3 -0.240586 1 O px + 24 0.238484 5 H s 17 -0.205008 2 C px + 25 0.176788 5 H s 6 -0.158272 1 O px Vector 5 Occ=2.000000D+00 E=-4.927789D-01 Symmetry=a1 - MO Center= -1.7D-18, 1.4D-17, 5.1D-01, r^2= 1.3D+00 + MO Center= -8.7D-18, -9.5D-18, -5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.458126 1 O pz 16 0.373205 2 C pz - 8 0.349524 1 O pz 2 0.218770 1 O s + 8 0.349524 1 O pz 2 -0.218770 1 O s Vector 6 Occ=2.000000D+00 E=-3.342598D-01 Symmetry=e - MO Center= -8.6D-02, -2.4D-02, 4.2D-01, r^2= 1.6D+00 + MO Center= -7.3D-02, 5.2D-02, -4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.457587 1 O px 6 0.407108 1 O px - 23 0.286895 4 H s 4 -0.266779 1 O py - 7 -0.237349 1 O py 25 -0.211151 5 H s - 22 0.173351 4 H s + 3 0.527812 1 O px 6 0.469587 1 O px + 25 0.292663 5 H s 21 -0.191898 3 H s + 24 0.176837 5 H s 9 0.163259 1 O px + 14 0.162503 2 C px Vector 7 Occ=2.000000D+00 E=-3.342598D-01 Symmetry=e - MO Center= 8.6D-02, 2.4D-02, 4.2D-01, r^2= 1.6D+00 + MO Center= 7.3D-02, -5.2D-02, -4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.457587 1 O py 7 0.407108 1 O py - 21 -0.287547 3 H s 3 0.266779 1 O px - 6 0.237349 1 O px 25 0.209369 5 H s - 20 -0.173745 3 H s + 4 0.527812 1 O py 7 0.469587 1 O py + 23 0.279762 4 H s 21 -0.227146 3 H s + 22 0.169041 4 H s 10 0.163259 1 O py + 15 0.162503 2 C py Vector 8 Occ=0.000000D+00 E= 1.969015D-01 Symmetry=a1 - MO Center= 2.1D-17, 3.8D-17, 2.0D+00, r^2= 4.1D+00 + MO Center= 3.5D-17, 4.8D-17, -2.0D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.428207 1 O pz 13 0.656328 2 C s - 2 -0.522906 1 O s 19 0.263216 2 C pz - 8 -0.162665 1 O pz 21 0.157776 3 H s - 23 0.157776 4 H s 25 0.157776 5 H s + 11 1.428207 1 O pz 13 -0.656328 2 C s + 2 0.522906 1 O s 19 0.263216 2 C pz + 8 -0.162665 1 O pz 21 -0.157776 3 H s + 23 -0.157776 4 H s 25 -0.157776 5 H s Vector 9 Occ=0.000000D+00 E= 2.151266D-01 Symmetry=e - MO Center= -3.9D-02, 8.5D-02, 9.1D-01, r^2= 6.0D+00 + MO Center= -5.7D-02, -7.4D-02, -9.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.216455 1 O px 17 -0.609045 2 C px - 23 -0.330872 4 H s 6 -0.308396 1 O px - 21 0.299335 3 H s 10 0.215504 1 O py + 10 0.929203 1 O py 9 -0.814116 1 O px + 18 -0.465226 2 C py 17 0.407605 2 C px + 23 -0.327627 4 H s 25 0.303569 5 H s + 7 -0.235572 1 O py 6 0.206395 1 O px Vector 10 Occ=0.000000D+00 E= 2.151266D-01 Symmetry=e - MO Center= 3.9D-02, -8.5D-02, 9.1D-01, r^2= 6.0D+00 + MO Center= 5.7D-02, 7.4D-02, -9.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.216455 1 O py 18 -0.609045 2 C py - 25 -0.363850 5 H s 7 -0.308396 1 O py - 9 -0.215504 1 O px 21 0.209237 3 H s - 23 0.154613 4 H s + 9 0.929203 1 O px 10 0.814116 1 O py + 17 -0.465226 2 C px 18 -0.407605 2 C py + 21 0.364421 3 H s 6 -0.235572 1 O px + 7 -0.206395 1 O py 25 -0.203045 5 H s + 23 -0.161376 4 H s Vector 11 Occ=0.000000D+00 E= 2.841419D-01 Symmetry=a1 - MO Center= -5.8D-16, 0.0D+00, -8.4D-01, r^2= 3.7D+00 + MO Center= 0.0D+00, -1.4D-16, 8.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.523738 2 C s 21 -1.512798 3 H s 23 -1.512798 4 H s 25 -1.512798 5 H s - 19 -1.218019 2 C pz 2 0.329617 1 O s - 12 -0.259306 2 C s 11 -0.236908 1 O pz - 16 0.203779 2 C pz + 19 1.218019 2 C pz 2 0.329617 1 O s + 12 -0.259306 2 C s 11 0.236908 1 O pz + 16 -0.203779 2 C pz Vector 12 Occ=0.000000D+00 E= 3.600515D-01 Symmetry=e - MO Center= 2.2D-01, 1.9D-01, -7.9D-01, r^2= 3.4D+00 + MO Center= -2.3D-01, -1.7D-01, 7.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.993581 3 H s 18 -1.156738 2 C py - 17 -1.088579 2 C px 25 -1.049200 5 H s - 23 -0.944381 4 H s 7 0.311458 1 O py - 6 0.293106 1 O px 15 0.239924 2 C py - 14 0.225786 2 C px 10 -0.224461 1 O py + 25 -1.793393 5 H s 23 1.652559 4 H s + 17 -1.199681 2 C px 18 1.041064 2 C py + 6 0.323021 1 O px 7 -0.280312 1 O py + 14 0.248830 2 C px 9 -0.232794 1 O px + 15 -0.215931 2 C py 10 0.202015 1 O py Vector 13 Occ=0.000000D+00 E= 3.600515D-01 Symmetry=e - MO Center= -2.2D-01, -1.9D-01, -7.9D-01, r^2= 3.4D+00 + MO Center= 2.3D-01, 1.7D-01, 7.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.756751 4 H s 25 -1.696233 5 H s - 17 1.156738 2 C px 18 -1.088579 2 C py - 6 -0.311458 1 O px 7 0.293106 1 O py - 14 -0.239924 2 C px 15 0.225786 2 C py - 9 0.224461 1 O px 10 -0.211235 1 O py + 21 1.989521 3 H s 18 -1.199681 2 C py + 23 -1.116726 4 H s 17 -1.041064 2 C px + 25 -0.872795 5 H s 7 0.323021 1 O py + 6 0.280312 1 O px 15 0.248830 2 C py + 10 -0.232794 1 O py 14 0.215931 2 C px Vector 14 Occ=0.000000D+00 E= 4.057710D-01 Symmetry=a1 - MO Center= -3.1D-16, 7.4D-16, -5.0D-01, r^2= 3.4D+00 + MO Center= 2.8D-16, -3.1D-16, 5.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.710258 2 C s 19 1.246020 2 C pz - 2 -1.226594 1 O s 8 0.780757 1 O pz + 13 1.710258 2 C s 19 -1.246020 2 C pz + 2 -1.226594 1 O s 8 -0.780757 1 O pz 21 -0.547745 3 H s 23 -0.547745 4 H s - 25 -0.547745 5 H s 11 -0.538966 1 O pz - 5 0.249823 1 O pz 12 -0.194498 2 C s + 25 -0.547745 5 H s 11 0.538966 1 O pz + 5 -0.249823 1 O pz 12 -0.194498 2 C s Vector 15 Occ=0.000000D+00 E= 8.161212D-01 Symmetry=e - MO Center= 1.4D-01, -1.8D-01, -4.6D-01, r^2= 2.6D+00 + MO Center= 1.0D-01, 2.1D-01, 4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.960453 2 C px 14 0.840762 2 C px - 9 -0.473257 1 O px 23 0.418053 4 H s - 22 0.407551 4 H s 21 -0.330571 3 H s - 20 -0.322267 3 H s 6 -0.265104 1 O px + 18 1.595697 2 C py 17 -1.145418 2 C px + 15 0.684332 2 C py 14 -0.491225 2 C px + 23 0.412592 4 H s 22 0.402228 4 H s + 10 -0.385204 1 O py 25 -0.341111 5 H s + 24 -0.332542 5 H s 9 0.276506 1 O px Vector 16 Occ=0.000000D+00 E= 8.161212D-01 Symmetry=e - MO Center= -1.4D-01, 1.8D-01, -4.6D-01, r^2= 2.6D+00 + MO Center= -1.0D-01, -2.1D-01, 4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.960453 2 C py 15 0.840762 2 C py - 10 -0.473257 1 O py 25 0.432218 5 H s - 24 0.421361 5 H s 21 -0.291871 3 H s - 20 -0.284539 3 H s 7 -0.265104 1 O py + 17 1.595697 2 C px 18 1.145418 2 C py + 14 0.684332 2 C px 15 0.491225 2 C py + 21 -0.435151 3 H s 20 -0.424220 3 H s + 9 -0.385204 1 O px 25 0.279480 5 H s + 10 -0.276506 1 O py 24 0.272460 5 H s Vector 17 Occ=0.000000D+00 E= 9.015244D-01 Symmetry=a1 - MO Center= -9.1D-18, -2.3D-17, -2.1D-01, r^2= 1.3D+00 + MO Center= 4.0D-17, 7.3D-17, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.109707 2 C pz 19 0.943365 2 C pz - 13 -0.800914 2 C s 8 -0.414802 1 O pz - 5 -0.410092 1 O pz 21 0.368246 3 H s - 23 0.368246 4 H s 25 0.368246 5 H s - 12 0.339417 2 C s 1 -0.171757 1 O s + 13 0.800914 2 C s 8 -0.414802 1 O pz + 5 -0.410092 1 O pz 21 -0.368246 3 H s + 23 -0.368246 4 H s 25 -0.368246 5 H s + 12 -0.339417 2 C s 1 0.171757 1 O s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.18032899 + x = 0.00000000 y = 0.00000000 z = -0.18032899 moments of inertia (a.u.) ------------------ @@ -822,7 +827,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.990800 0.000000 -0.882212 + 1 0 0 1 1.990800 0.000000 0.882212 2 2 0 0 -11.846488 0.000000 5.475494 2 1 1 0 0.000000 0.000000 0.000000 @@ -848,18 +853,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.499342 0.000000 0.000000 -0.047263 - 2 c 0.000000 0.000000 -1.058235 0.000000 0.000000 0.045161 - 3 h 1.350987 1.350987 -1.881773 0.001735 0.001735 0.000701 - 4 h -1.845482 0.494495 -1.881773 -0.002370 0.000635 0.000701 - 5 h 0.494495 -1.845482 -1.881773 0.000635 -0.002370 0.000701 + 1 o 0.000000 0.000000 -1.499342 0.000000 0.000000 0.047263 + 2 c 0.000000 0.000000 1.058235 0.000000 0.000000 -0.045161 + 3 h 1.350987 1.350987 1.881773 0.001735 0.001735 -0.000701 + 4 h 0.494495 -1.845482 1.881773 0.000635 -0.002370 -0.000701 + 5 h -1.845482 0.494495 1.881773 -0.002370 0.000635 -0.000701 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.04 | ---------------------------------------- - | WALL | 0.01 | 0.05 | + | WALL | 0.01 | 0.04 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @@ -911,11 +916,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.59731288 1.720 - 2 0.00000000 0.00000000 -1.07335788 2.000 - 3 1.34264235 1.34264235 -1.90938967 1.300 - 4 -1.83408356 0.49144121 -1.90938967 1.300 - 5 0.49144121 -1.83408356 -1.90938967 1.300 + 1 0.00000000 0.00000000 -1.59731287 1.720 + 2 0.00000000 0.00000000 1.07335786 2.000 + 3 1.34264235 1.34264235 1.90938967 1.300 + 4 0.49144121 -1.83408356 1.90938967 1.300 + 5 -1.83408356 0.49144121 1.90938967 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -944,8 +949,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -990,7 +995,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 e 17 a1 - Starting SCF solution at 2.1s + Starting SCF solution at 2.0s @@ -1007,9 +1012,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 @@ -1018,36 +1023,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.8999585672 2.21D-01 1.24D-01 0.5 - 2 -22.9059262255 1.27D-01 5.51D-02 0.5 - 3 -22.9070996548 9.40D-03 2.92D-03 0.5 - 4 -22.9071163026 6.16D-05 2.54D-05 0.5 + 1 -22.8999585682 2.21D-01 1.24D-01 0.4 + 2 -22.9059262260 1.27D-01 4.76D-02 0.4 + 3 -22.9070996551 9.40D-03 2.59D-03 0.4 + 4 -22.9071163029 6.16D-05 2.54D-05 0.4 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0412526320 1.60D-01 8.10D-02 0.5 - 2 -23.0458320702 2.91D-02 1.62D-02 0.6 - 3 -23.0460629364 5.48D-03 2.94D-03 0.6 - 4 -23.0460761594 9.96D-04 5.14D-04 0.6 - 5 -23.0460776411 1.82D-04 9.55D-05 0.7 - 6 -23.0460778759 3.35D-05 1.83D-05 0.7 + 1 -23.0412526067 1.60D-01 8.10D-02 0.5 + 2 -23.0458320687 2.91D-02 1.62D-02 0.5 + 3 -23.0460629465 5.48D-03 2.94D-03 0.5 + 4 -23.0460761601 9.96D-04 5.14D-04 0.6 + 5 -23.0460776421 1.82D-04 9.55D-05 0.6 + 6 -23.0460778790 3.35D-05 1.83D-05 0.6 COSMO solvation results ----------------------- - gas phase energy = -22.9071163026 - sol phase energy = -23.0460778759 - (electrostatic) solvation energy = 0.1389615733 ( 87.20 kcal/mol) + gas phase energy = -22.9071163029 + sol phase energy = -23.0460778790 + (electrostatic) solvation energy = 0.1389615761 ( 87.20 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.046077875850 - One-electron energy = -84.401001933181 - Two-electron energy = 37.843792673980 - Nuclear repulsion energy = 20.196498077120 + Total SCF energy = -23.046077879011 + One-electron energy = -84.401002161430 + Two-electron energy = 37.843792756329 + Nuclear repulsion energy = 20.196498165421 Time for solution = 0.3s @@ -1093,14 +1098,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 1 Occ=2.000000D+00 E=-1.209034D+00 Symmetry=a1 - MO Center= -3.3D-19, 4.3D-19, 5.0D-01, r^2= 6.6D-01 + MO Center= 1.7D-18, -2.2D-18, -5.0D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456506 1 O s 1 -0.395778 1 O s 12 -0.229713 2 C s Vector 2 Occ=2.000000D+00 E=-8.669503D-01 Symmetry=a1 - MO Center= 4.3D-19, -5.2D-18, -6.0D-01, r^2= 1.4D+00 + MO Center= 5.2D-18, -6.1D-18, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.424694 2 C s 2 0.274492 1 O s @@ -1109,153 +1114,152 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.150428 5 H s Vector 3 Occ=2.000000D+00 E=-5.603495D-01 Symmetry=e - MO Center= -1.8D-01, -7.5D-03, -5.0D-01, r^2= 1.5D+00 + MO Center= -1.5D-02, 1.8D-01, 5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.373132 2 C px 22 0.246899 4 H s - 3 -0.203225 1 O px 17 -0.191879 2 C px - 23 0.186628 4 H s 15 -0.163594 2 C py - 24 -0.156071 5 H s + 14 0.382401 2 C px 20 -0.226692 3 H s + 3 -0.208274 1 O px 24 0.204129 5 H s + 17 -0.196646 2 C px 21 -0.171354 3 H s + 25 0.154299 5 H s Vector 4 Occ=2.000000D+00 E=-5.603495D-01 Symmetry=e - MO Center= 1.8D-01, 7.5D-03, -5.0D-01, r^2= 1.5D+00 + MO Center= 1.5D-02, -1.8D-01, 5.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.373132 2 C py 20 -0.232655 3 H s - 4 -0.203225 1 O py 24 0.194987 5 H s - 18 -0.191879 2 C py 21 -0.175861 3 H s - 14 0.163594 2 C px + 15 0.382401 2 C py 22 0.248735 4 H s + 4 -0.208274 1 O py 18 -0.196646 2 C py + 23 0.188015 4 H s Vector 5 Occ=2.000000D+00 E=-4.789762D-01 Symmetry=a1 - MO Center= -6.9D-18, -5.2D-18, 5.1D-01, r^2= 1.4D+00 + MO Center= 3.5D-18, 3.5D-18, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450888 1 O pz 16 0.371135 2 C pz - 8 0.353422 1 O pz 2 0.211687 1 O s + 8 0.353422 1 O pz 2 -0.211687 1 O s Vector 6 Occ=2.000000D+00 E=-3.405246D-01 Symmetry=e - MO Center= -7.3D-02, -8.2D-03, 5.2D-01, r^2= 1.5D+00 + MO Center= 5.1D-02, -5.4D-02, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.485469 1 O px 6 0.424368 1 O px - 23 0.267439 4 H s 4 -0.233589 1 O py - 7 -0.204189 1 O py 25 -0.177462 5 H s - 22 0.163110 4 H s 9 0.150246 1 O px + 4 0.538692 1 O py 7 0.470893 1 O py + 23 0.263836 4 H s 21 -0.189787 3 H s + 10 0.166718 1 O py 22 0.160912 4 H s + 15 0.156230 2 C py Vector 7 Occ=2.000000D+00 E=-3.405246D-01 Symmetry=e - MO Center= 7.3D-02, 8.2D-03, 5.2D-01, r^2= 1.5D+00 + MO Center= -5.1D-02, 5.4D-02, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.485469 1 O py 7 0.424368 1 O py - 21 -0.256863 3 H s 3 0.233589 1 O px - 25 0.206354 5 H s 6 0.204189 1 O px - 20 -0.156660 3 H s 10 0.150246 1 O py + 3 0.538692 1 O px 6 0.470893 1 O px + 25 0.261900 5 H s 21 -0.195078 3 H s + 9 0.166718 1 O px 24 0.159731 5 H s + 14 0.156230 2 C px Vector 8 Occ=0.000000D+00 E= 1.955730D-01 Symmetry=a1 - MO Center= -2.9D-17, 3.8D-17, 2.1D+00, r^2= 4.2D+00 + MO Center= 0.0D+00, -1.5D-17, -2.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.413049 1 O pz 13 0.723251 2 C s - 2 -0.533907 1 O s 19 0.305841 2 C pz + 11 1.413049 1 O pz 13 -0.723251 2 C s + 2 0.533907 1 O s 19 0.305841 2 C pz Vector 9 Occ=0.000000D+00 E= 2.180620D-01 Symmetry=e - MO Center= 8.9D-02, 1.7D-03, 9.6D-01, r^2= 6.0D+00 + MO Center= 1.2D-02, -8.8D-02, -9.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.134048 1 O py 18 -0.557057 2 C py - 9 0.482251 1 O px 21 0.339816 3 H s - 7 -0.306406 1 O py 25 -0.288585 5 H s - 17 -0.236887 2 C px + 10 1.169000 1 O py 18 -0.574226 2 C py + 9 -0.389961 1 O px 23 -0.365744 4 H s + 7 -0.315850 1 O py 25 0.201956 5 H s + 17 0.191553 2 C px 21 0.163788 3 H s Vector 10 Occ=0.000000D+00 E= 2.180620D-01 Symmetry=e - MO Center= -8.9D-02, -1.7D-03, 9.6D-01, r^2= 6.0D+00 + MO Center= -1.2D-02, 8.8D-02, -9.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.134048 1 O px 17 -0.557057 2 C px - 10 -0.482251 1 O py 23 -0.362808 4 H s - 6 -0.306406 1 O px 18 0.236887 2 C py - 25 0.225771 5 H s + 9 1.169000 1 O px 17 -0.574226 2 C px + 10 0.389961 1 O py 21 0.327761 3 H s + 6 -0.315850 1 O px 25 -0.305725 5 H s + 18 -0.191553 2 C py Vector 11 Occ=0.000000D+00 E= 2.841735D-01 Symmetry=a1 - MO Center= 7.2D-16, 3.3D-16, -8.5D-01, r^2= 3.8D+00 + MO Center= 4.4D-16, -8.3D-17, 8.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.569705 2 C s 21 -1.534731 3 H s 23 -1.534731 4 H s 25 -1.534731 5 H s - 19 -1.245212 2 C pz 2 0.321286 1 O s - 12 -0.258650 2 C s 11 -0.250569 1 O pz - 16 0.203263 2 C pz + 19 1.245212 2 C pz 2 0.321286 1 O s + 12 -0.258650 2 C s 11 0.250569 1 O pz + 16 -0.203263 2 C pz Vector 12 Occ=0.000000D+00 E= 3.561116D-01 Symmetry=e - MO Center= 2.4D-02, 3.0D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= 7.5D-03, -3.0D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.861315 3 H s 23 -1.526311 4 H s - 17 -1.418742 2 C px 18 -0.653133 2 C py - 6 0.359090 1 O px 25 -0.335004 5 H s - 14 0.300123 2 C px 9 -0.262399 1 O px - 7 0.165311 1 O py + 23 1.970407 4 H s 18 1.450254 2 C py + 25 -1.188421 5 H s 21 -0.781986 3 H s + 17 -0.579807 2 C px 7 -0.367066 1 O py + 15 -0.306789 2 C py 10 0.268227 1 O py + 4 -0.152991 1 O py Vector 13 Occ=0.000000D+00 E= 3.561116D-01 Symmetry=e - MO Center= -2.4D-02, -3.0D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= -7.5D-03, 3.0D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.955847 5 H s 18 1.418742 2 C py - 23 -1.268045 4 H s 21 -0.687802 3 H s - 17 -0.653133 2 C px 7 -0.359090 1 O py - 15 -0.300123 2 C py 10 0.262399 1 O py - 6 0.165311 1 O px + 21 1.823750 3 H s 25 -1.589094 5 H s + 17 -1.450254 2 C px 18 -0.579807 2 C py + 6 0.367066 1 O px 14 0.306789 2 C px + 9 -0.268227 1 O px 23 -0.234656 4 H s + 3 0.152991 1 O px Vector 14 Occ=0.000000D+00 E= 3.935688D-01 Symmetry=a1 - MO Center= -7.5D-17, -4.5D-16, -3.9D-01, r^2= 3.4D+00 + MO Center= -4.9D-16, -6.4D-16, 3.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.505262 2 C s 19 1.155025 2 C pz - 2 -1.082605 1 O s 8 0.809076 1 O pz - 11 -0.557163 1 O pz 21 -0.503263 3 H s - 23 -0.503263 4 H s 25 -0.503263 5 H s - 5 0.284987 1 O pz 12 -0.210080 2 C s + 13 1.505262 2 C s 19 -1.155025 2 C pz + 2 -1.082605 1 O s 8 -0.809076 1 O pz + 11 0.557163 1 O pz 21 -0.503262 3 H s + 23 -0.503262 4 H s 25 -0.503262 5 H s + 5 -0.284987 1 O pz 12 -0.210080 2 C s Vector 15 Occ=0.000000D+00 E= 8.100601D-01 Symmetry=e - MO Center= 1.8D-01, -1.3D-01, -4.6D-01, r^2= 2.6D+00 + MO Center= 1.6D-01, 1.5D-01, 4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.902296 2 C px 14 0.824896 2 C px - 9 -0.454931 1 O px 22 0.435311 4 H s - 23 0.405220 4 H s 20 -0.283337 3 H s - 21 -0.263751 3 H s 6 -0.240070 1 O px - 18 -0.170339 2 C py 24 -0.151974 5 H s + 17 1.380544 2 C px 18 -1.319789 2 C py + 14 0.598648 2 C px 15 -0.572302 2 C py + 24 0.387542 5 H s 22 -0.377603 4 H s + 25 0.360753 5 H s 23 -0.351501 4 H s + 9 -0.330155 1 O px 10 0.315626 1 O py Vector 16 Occ=0.000000D+00 E= 8.100601D-01 Symmetry=e - MO Center= -1.8D-01, 1.3D-01, -4.6D-01, r^2= 2.6D+00 + MO Center= -1.6D-01, -1.5D-01, 4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.902296 2 C py 15 0.824896 2 C py - 10 -0.454931 1 O py 24 0.414912 5 H s - 25 0.386230 5 H s 20 -0.339070 3 H s - 21 -0.315631 3 H s 7 -0.240070 1 O py - 17 0.170339 2 C px + 18 1.380544 2 C py 17 1.319789 2 C px + 15 0.598648 2 C py 14 0.572302 2 C px + 20 -0.441757 3 H s 21 -0.411220 3 H s + 10 -0.330155 1 O py 9 -0.315626 1 O px + 22 0.229486 4 H s 23 0.213622 4 H s - Vector 17 Occ=0.000000D+00 E= 8.475057D-01 Symmetry=a1 - MO Center= 1.6D-17, 3.2D-17, -2.7D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.475058D-01 Symmetry=a1 + MO Center= -4.9D-17, -3.1D-17, 2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.070252 2 C pz 19 1.046545 2 C pz - 13 -0.495595 2 C s 5 -0.397958 1 O pz - 12 0.343538 2 C s 21 0.288214 3 H s - 23 0.288214 4 H s 25 0.288214 5 H s - 2 -0.276191 1 O s 8 -0.261157 1 O pz + 13 0.495595 2 C s 5 -0.397958 1 O pz + 12 -0.343538 2 C s 21 -0.288214 3 H s + 23 -0.288214 4 H s 25 -0.288214 5 H s + 2 0.276191 1 O s 8 -0.261157 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.22230652 + x = 0.00000000 y = 0.00000000 z = -0.22230652 moments of inertia (a.u.) ------------------ - 69.575054362341 0.000000000000 0.000000000000 - 0.000000000000 69.575054362341 0.000000000000 - 0.000000000000 0.000000000000 10.900767152941 + 69.575053395488 0.000000000000 0.000000000000 + 0.000000000000 69.575053395488 0.000000000000 + 0.000000000000 0.000000000000 10.900767124388 Mulliken analysis of the total density -------------------------------------- @@ -1277,7 +1281,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.155192 0.000000 -0.437723 + 1 0 0 1 2.155192 0.000000 0.437723 2 2 0 0 -11.890665 0.000000 5.408065 2 1 1 0 0.000000 0.000000 0.000000 @@ -1305,11 +1309,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.84526164 - 2 c 6.0000 0.00000000 0.00000000 -0.56799657 - 3 h 1.0000 0.71049579 0.71049579 -1.01040557 - 4 h 1.0000 -0.97055529 0.26005951 -1.01040557 - 5 h 1.0000 0.26005951 -0.97055529 -1.01040557 + 1 o 8.0000 0.00000000 0.00000000 -0.84526163 + 2 c 6.0000 0.00000000 0.00000000 0.56799656 + 3 h 1.0000 0.71049579 0.71049579 1.01040557 + 4 h 1.0000 0.26005951 -0.97055529 1.01040557 + 5 h 1.0000 -0.97055529 0.26005951 1.01040557 Atomic Mass ----------- @@ -1319,13 +1323,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5796059127 + Effective nuclear repulsion energy (a.u.) 33.5796060880 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.6101867666 + 0.0000000000 0.0000000000 -0.6101867714 Symmetry information -------------------- @@ -1363,11 +1367,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.59731288 1.720 - 2 0.00000000 0.00000000 -1.07335788 2.000 - 3 1.34264235 1.34264235 -1.90938967 1.300 - 4 -1.83408356 0.49144121 -1.90938967 1.300 - 5 0.49144121 -1.83408356 -1.90938967 1.300 + 1 0.00000000 0.00000000 -1.59731287 1.720 + 2 0.00000000 0.00000000 1.07335786 2.000 + 3 1.34264235 1.34264235 1.90938967 1.300 + 4 0.49144121 -1.83408356 1.90938967 1.300 + 5 -1.83408356 0.49144121 1.90938967 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -1396,8 +1400,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -1421,7 +1425,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The SCF is already converged - Total SCF energy = -23.046077875850 + Total SCF energy = -23.046077879011 NWChem Gradients Module ----------------------- @@ -1437,23 +1441,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.597313 0.000000 0.000000 0.001264 - 2 c 0.000000 0.000000 -1.073358 0.000000 0.000000 0.011759 - 3 h 1.342642 1.342642 -1.909390 0.000734 0.000734 -0.004341 - 4 h -1.834084 0.491441 -1.909390 -0.001002 0.000269 -0.004341 - 5 h 0.491441 -1.834084 -1.909390 0.000269 -0.001002 -0.004341 + 1 o 0.000000 0.000000 -1.597313 0.000000 0.000000 -0.001264 + 2 c 0.000000 0.000000 1.073358 0.000000 0.000000 -0.011759 + 3 h 1.342642 1.342642 1.909390 0.000734 0.000734 0.004341 + 4 h 0.491441 -1.834084 1.909390 0.000269 -0.001002 0.004341 + 5 h -1.834084 0.491441 1.909390 -0.001002 0.000269 0.004341 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.05 | + | CPU | 0.01 | 0.04 | ---------------------------------------- - | WALL | 0.01 | 0.05 | + | WALL | 0.01 | 0.04 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -23.04607788 -2.6D-03 0.00270 0.00208 0.02888 0.09790 3.0 +@ 1 -23.04607788 -2.6D-03 0.00270 0.00208 0.02888 0.09790 2.9 @@ -1500,11 +1504,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.58169175 1.720 - 2 0.00000000 0.00000000 -1.09417979 2.000 - 3 1.34652671 1.34652671 -1.89724199 1.300 - 4 -1.83938969 0.49286298 -1.89724199 1.300 - 5 0.49286298 -1.83938969 -1.89724199 1.300 + 1 0.00000000 0.00000000 -1.58169176 1.720 + 2 0.00000000 0.00000000 1.09417981 2.000 + 3 1.34652671 1.34652671 1.89724199 1.300 + 4 0.49286298 -1.83938969 1.89724199 1.300 + 5 -1.83938969 0.49286298 1.89724199 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -1533,8 +1537,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -1556,7 +1560,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 14 - Forming initial guess at 3.0s + Forming initial guess at 2.9s Loading old vectors from job with title : @@ -1579,7 +1583,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 e 17 a1 - Starting SCF solution at 3.0s + Starting SCF solution at 2.9s @@ -1596,9 +1600,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 @@ -1607,38 +1611,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.9012820410 1.82D-01 1.00D-01 0.8 - 2 -22.9060918757 1.06D-01 4.70D-02 0.9 - 3 -22.9068837373 6.39D-03 2.06D-03 0.9 - 4 -22.9068922994 1.55D-05 4.50D-06 0.9 + 1 -22.9012820408 1.82D-01 1.00D-01 0.7 + 2 -22.9060918749 1.06D-01 4.67D-02 0.8 + 3 -22.9068837368 6.39D-03 2.06D-03 0.8 + 4 -22.9068922989 1.55D-05 4.72D-06 0.8 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0414650230 1.60D-01 8.24D-02 0.9 - 2 -23.0460562139 2.88D-02 1.62D-02 1.0 - 3 -23.0462841001 5.36D-03 2.91D-03 1.0 - 4 -23.0462972725 9.63D-04 5.07D-04 1.0 - 5 -23.0462987587 1.74D-04 9.16D-05 1.1 - 6 -23.0462989870 3.18D-05 1.75D-05 1.1 + 1 -23.0414650059 1.60D-01 8.24D-02 0.8 + 2 -23.0460562130 2.88D-02 1.62D-02 0.8 + 3 -23.0462841012 5.36D-03 2.91D-03 0.9 + 4 -23.0462972728 9.63D-04 5.07D-04 0.9 + 5 -23.0462987590 1.74D-04 9.16D-05 0.9 + 6 -23.0462989905 3.18D-05 1.75D-05 1.0 COSMO solvation results ----------------------- - gas phase energy = -22.9068922994 - sol phase energy = -23.0462989870 - (electrostatic) solvation energy = 0.1394066876 ( 87.48 kcal/mol) + gas phase energy = -22.9068922989 + sol phase energy = -23.0462989905 + (electrostatic) solvation energy = 0.1394066916 ( 87.48 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.046298986995 - One-electron energy = -84.460423053386 - Two-electron energy = 37.875289070383 - Nuclear repulsion energy = 20.223570252735 + Total SCF energy = -23.046298990459 + One-electron energy = -84.460422889382 + Two-electron energy = 37.875288975784 + Nuclear repulsion energy = 20.223570137824 - Time for solution = 0.3s + Time for solution = 0.2s @@ -1682,14 +1686,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 1 Occ=2.000000D+00 E=-1.207402D+00 Symmetry=a1 - MO Center= -1.3D-18, -8.7D-19, 4.9D-01, r^2= 6.6D-01 + MO Center= -1.3D-18, 9.8D-19, -4.9D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456425 1 O s 1 -0.395083 1 O s 12 -0.230333 2 C s Vector 2 Occ=2.000000D+00 E=-8.666528D-01 Symmetry=a1 - MO Center= -2.0D-17, -2.6D-17, -5.9D-01, r^2= 1.4D+00 + MO Center= -3.6D-17, -4.6D-17, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.425672 2 C s 2 0.277823 1 O s @@ -1698,151 +1702,152 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.150597 5 H s Vector 3 Occ=2.000000D+00 E=-5.625711D-01 Symmetry=e - MO Center= -1.8D-01, 4.0D-02, -5.1D-01, r^2= 1.5D+00 + MO Center= -1.8D-03, 1.9D-01, 5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.392579 2 C px 22 0.251706 4 H s - 3 -0.208703 1 O px 17 -0.200220 2 C px - 23 0.188270 4 H s + 14 0.378630 2 C px 20 -0.232143 3 H s + 3 -0.201288 1 O px 24 0.200472 5 H s + 17 -0.193106 2 C px 21 -0.173638 3 H s + 15 0.154721 2 C py Vector 4 Occ=2.000000D+00 E=-5.625711D-01 Symmetry=e - MO Center= 1.8D-01, -4.0D-02, -5.1D-01, r^2= 1.5D+00 + MO Center= 1.8D-03, -1.9D-01, 5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.392579 2 C py 20 -0.220842 3 H s - 24 0.215125 5 H s 4 -0.208703 1 O py - 18 -0.200220 2 C py 21 -0.165185 3 H s - 25 0.160908 5 H s + 15 0.378630 2 C py 22 0.249771 4 H s + 4 -0.201288 1 O py 18 -0.193106 2 C py + 23 0.186823 4 H s 14 -0.154721 2 C px + 24 -0.152313 5 H s Vector 5 Occ=2.000000D+00 E=-4.759324D-01 Symmetry=a1 - MO Center= -4.3D-18, -5.2D-18, 5.0D-01, r^2= 1.4D+00 + MO Center= -1.7D-18, -6.5D-18, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450953 1 O pz 16 0.371427 2 C pz - 8 0.354706 1 O pz 2 0.209318 1 O s + 8 0.354706 1 O pz 2 -0.209318 1 O s Vector 6 Occ=2.000000D+00 E=-3.398965D-01 Symmetry=e - MO Center= -7.1D-02, -7.5D-03, 5.2D-01, r^2= 1.5D+00 + MO Center= -4.9D-02, 5.2D-02, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.487674 1 O px 6 0.426076 1 O px - 23 0.264271 4 H s 4 -0.232956 1 O py - 7 -0.203531 1 O py 25 -0.174690 5 H s - 22 0.161058 4 H s 9 0.152310 1 O px + 3 0.540406 1 O px 6 0.472147 1 O px + 25 0.258661 5 H s 21 -0.192665 3 H s + 9 0.168780 1 O px 24 0.157638 5 H s + 14 0.154928 2 C px Vector 7 Occ=2.000000D+00 E=-3.398965D-01 Symmetry=e - MO Center= 7.1D-02, 7.5D-03, 5.2D-01, r^2= 1.5D+00 + MO Center= 4.9D-02, -5.2D-02, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.487674 1 O py 7 0.426076 1 O py - 21 -0.253435 3 H s 3 0.232956 1 O px - 6 0.203531 1 O px 25 0.204296 5 H s - 20 -0.154453 3 H s 10 0.152310 1 O py + 4 0.540406 1 O py 7 0.472147 1 O py + 23 0.260573 4 H s 21 -0.187440 3 H s + 10 0.168780 1 O py 22 0.158804 4 H s + 15 0.154928 2 C py Vector 8 Occ=0.000000D+00 E= 1.954794D-01 Symmetry=a1 - MO Center= 1.2D-17, -2.8D-17, 2.1D+00, r^2= 4.1D+00 + MO Center= 5.6D-17, 4.0D-17, -2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.415958 1 O pz 13 0.689965 2 C s - 2 -0.532373 1 O s 19 0.314060 2 C pz + 11 1.415958 1 O pz 13 -0.689965 2 C s + 2 0.532373 1 O s 19 0.314060 2 C pz Vector 9 Occ=0.000000D+00 E= 2.184123D-01 Symmetry=e - MO Center= -3.1D-02, -8.4D-02, 9.5D-01, r^2= 6.0D+00 + MO Center= -8.7D-02, 2.1D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.035671 1 O py 9 -0.665322 1 O px - 18 -0.509025 2 C py 25 -0.349205 5 H s - 17 0.327001 2 C px 7 -0.282106 1 O py - 23 0.271216 4 H s 6 0.181227 1 O px + 9 1.185539 1 O px 17 -0.582684 2 C px + 25 -0.366571 5 H s 10 -0.331306 1 O py + 6 -0.322929 1 O px 23 0.186684 4 H s + 21 0.179887 3 H s 18 0.162835 2 C py + 3 -0.152300 1 O px Vector 10 Occ=0.000000D+00 E= 2.184123D-01 Symmetry=e - MO Center= 3.1D-02, 8.4D-02, 9.5D-01, r^2= 6.0D+00 + MO Center= 8.7D-02, -2.1D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.035671 1 O px 10 0.665322 1 O py - 17 -0.509025 2 C px 21 0.358200 3 H s - 18 -0.327001 2 C py 6 -0.282106 1 O px - 23 -0.246641 4 H s 7 -0.181227 1 O py + 10 1.185539 1 O py 18 -0.582684 2 C py + 9 0.331306 1 O px 7 -0.322929 1 O py + 21 0.319422 3 H s 23 -0.315497 4 H s + 17 -0.162835 2 C px 4 -0.152300 1 O py Vector 11 Occ=0.000000D+00 E= 2.848875D-01 Symmetry=a1 - MO Center= 3.9D-16, 1.1D-16, -8.6D-01, r^2= 3.7D+00 + MO Center= -3.3D-16, -2.2D-16, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.566893 2 C s 21 -1.522375 3 H s 23 -1.522375 4 H s 25 -1.522375 5 H s - 19 -1.217191 2 C pz 2 0.314227 1 O s - 12 -0.257949 2 C s 11 -0.226356 1 O pz - 16 0.203001 2 C pz + 19 1.217191 2 C pz 2 0.314227 1 O s + 12 -0.257949 2 C s 11 0.226356 1 O pz + 16 -0.203001 2 C pz Vector 12 Occ=0.000000D+00 E= 3.565654D-01 Symmetry=e - MO Center= -7.6D-02, 3.0D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= -2.7D-01, -1.4D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.744562 3 H s 23 -1.733735 4 H s - 17 -1.527313 2 C px 18 -0.418081 2 C py - 6 0.379384 1 O px 14 0.315067 2 C px - 9 -0.284179 1 O px 3 0.156403 1 O px + 25 1.872635 5 H s 23 -1.564533 4 H s + 17 1.278233 2 C px 18 -0.934664 2 C py + 6 -0.317512 1 O px 21 -0.308101 3 H s + 14 -0.263685 2 C px 9 0.237834 1 O px + 7 0.232170 1 O py 15 0.192810 2 C py Vector 13 Occ=0.000000D+00 E= 3.565654D-01 Symmetry=e - MO Center= 7.6D-02, -3.0D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= 2.7D-01, 1.4D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.008196 5 H s 18 1.527313 2 C py - 23 -1.013474 4 H s 21 -0.994721 3 H s - 17 -0.418081 2 C px 7 -0.379384 1 O py - 15 -0.315067 2 C py 10 0.284179 1 O py - 4 -0.156403 1 O py + 21 1.984450 3 H s 18 -1.278233 2 C py + 23 -1.259048 4 H s 17 -0.934664 2 C px + 25 -0.725401 5 H s 7 0.317512 1 O py + 15 0.263685 2 C py 10 -0.237834 1 O py + 6 0.232170 1 O px 14 0.192810 2 C px Vector 14 Occ=0.000000D+00 E= 3.949751D-01 Symmetry=a1 - MO Center= 3.7D-16, 6.9D-18, -4.1D-01, r^2= 3.5D+00 + MO Center= 8.9D-16, -2.3D-16, 4.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.567405 2 C s 19 1.136213 2 C pz - 2 -1.074193 1 O s 8 0.808462 1 O pz - 11 -0.564923 1 O pz 21 -0.547213 3 H s + 13 1.567405 2 C s 19 -1.136213 2 C pz + 2 -1.074193 1 O s 8 -0.808462 1 O pz + 11 0.564923 1 O pz 21 -0.547213 3 H s 23 -0.547213 4 H s 25 -0.547213 5 H s - 5 0.286300 1 O pz 12 -0.219363 2 C s + 5 -0.286300 1 O pz 12 -0.219363 2 C s Vector 15 Occ=0.000000D+00 E= 8.074908D-01 Symmetry=e - MO Center= 8.1D-02, -2.1D-01, -4.7D-01, r^2= 2.6D+00 + MO Center= 1.7D-01, -1.4D-01, 4.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.876351 2 C px 14 0.808002 2 C px - 9 -0.443493 1 O px 18 0.397360 2 C py - 22 0.393192 4 H s 23 0.374151 4 H s - 20 -0.369775 3 H s 21 -0.351868 3 H s - 6 -0.237464 1 O px 15 0.171113 2 C py + 17 1.915702 2 C px 14 0.824947 2 C px + 9 -0.452794 1 O px 24 0.431132 5 H s + 25 0.410253 5 H s 20 -0.296406 3 H s + 21 -0.282051 3 H s 6 -0.242444 1 O px Vector 16 Occ=0.000000D+00 E= 8.074908D-01 Symmetry=e - MO Center= -8.1D-02, 2.1D-01, -4.7D-01, r^2= 2.6D+00 + MO Center= -1.7D-01, 1.4D-01, 4.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.876351 2 C py 15 0.808002 2 C py - 10 -0.443493 1 O py 24 0.440499 5 H s - 25 0.419167 5 H s 17 -0.397360 2 C px - 20 -0.240529 3 H s 7 -0.237464 1 O py - 21 -0.228881 3 H s 22 -0.199970 4 H s + 18 1.915702 2 C py 15 0.824947 2 C py + 10 -0.452794 1 O py 22 0.420044 4 H s + 23 0.399702 4 H s 20 -0.326698 3 H s + 21 -0.310877 3 H s 7 -0.242444 1 O py Vector 17 Occ=0.000000D+00 E= 8.459478D-01 Symmetry=a1 - MO Center= -2.4D-17, -1.6D-17, -2.9D-01, r^2= 1.4D+00 + MO Center= -4.8D-17, 2.9D-17, 2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.072420 2 C pz 19 1.032723 2 C pz - 13 -0.509363 2 C s 5 -0.394266 1 O pz - 12 0.329448 2 C s 21 0.286856 3 H s - 23 0.286856 4 H s 25 0.286856 5 H s - 2 -0.269388 1 O s 8 -0.261628 1 O pz + 13 0.509363 2 C s 5 -0.394266 1 O pz + 12 -0.329448 2 C s 21 -0.286856 3 H s + 23 -0.286856 4 H s 25 -0.286856 5 H s + 2 0.269388 1 O s 8 -0.261628 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20738011 + x = 0.00000000 y = 0.00000000 z = -0.20738010 moments of inertia (a.u.) ------------------ - 69.413053174317 0.000000000000 0.000000000000 - 0.000000000000 69.413053174317 0.000000000000 - 0.000000000000 0.000000000000 10.963931680365 + 69.413054543204 0.000000000000 0.000000000000 + 0.000000000000 69.413054543204 0.000000000000 + 0.000000000000 0.000000000000 10.963931689309 Mulliken analysis of the total density -------------------------------------- @@ -1864,7 +1869,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.160014 0.000000 -0.578295 + 1 0 0 1 2.160014 0.000000 0.578295 2 2 0 0 -11.860266 0.000000 5.439403 2 1 1 0 0.000000 0.000000 0.000000 @@ -1892,11 +1897,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.83608579 - 2 c 6.0000 0.00000000 0.00000000 -0.58022490 - 3 h 1.0000 0.71276674 0.71276674 -1.00327085 - 4 h 1.0000 -0.97365748 0.26089074 -1.00327085 - 5 h 1.0000 0.26089074 -0.97365748 -1.00327085 + 1 o 8.0000 0.00000000 0.00000000 -0.83608581 + 2 c 6.0000 0.00000000 0.00000000 0.58022489 + 3 h 1.0000 0.71276674 0.71276674 1.00327086 + 4 h 1.0000 0.26089073 -0.97365748 1.00327086 + 5 h 1.0000 -0.97365748 0.26089073 1.00327086 Atomic Mass ----------- @@ -1906,13 +1911,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.6119396573 + Effective nuclear repulsion energy (a.u.) 33.6119393229 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.3732669514 + 0.0000000000 0.0000000000 -0.3732673172 Symmetry information -------------------- @@ -1950,11 +1955,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.57997304 1.720 - 2 0.00000000 0.00000000 -1.09646607 2.000 - 3 1.34693384 1.34693384 -1.89590699 1.300 - 4 -1.83994584 0.49301200 -1.89590699 1.300 - 5 0.49301200 -1.83994584 -1.89590699 1.300 + 1 0.00000000 0.00000000 -1.57997309 1.720 + 2 0.00000000 0.00000000 1.09646606 2.000 + 3 1.34693383 1.34693383 1.89590701 1.300 + 4 0.49301200 -1.83994583 1.89590701 1.300 + 5 -1.83994583 0.49301200 1.89590701 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -1983,8 +1988,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -2046,9 +2051,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 @@ -2057,37 +2062,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.9010105668 1.84D-01 9.80D-02 1.2 - 2 -22.9068311917 1.08D-02 4.01D-03 1.2 - 3 -22.9068499854 4.33D-05 1.41D-05 1.2 + 1 -22.9010105661 1.84D-01 9.80D-02 1.0 + 2 -22.9068311917 1.08D-02 4.45D-03 1.0 + 3 -22.9068499854 4.33D-05 1.57D-05 1.0 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0414826517 1.60D-01 8.04D-02 1.2 - 2 -23.0460758702 2.88D-02 1.62D-02 1.3 - 3 -23.0463029988 5.35D-03 2.90D-03 1.3 - 4 -23.0463160893 9.59D-04 5.05D-04 1.3 - 5 -23.0463175604 1.73D-04 9.12D-05 1.4 - 6 -23.0463177914 3.16D-05 1.74D-05 1.4 + 1 -23.0414826556 1.60D-01 8.04D-02 1.1 + 2 -23.0460758704 2.88D-02 1.62D-02 1.1 + 3 -23.0463030008 5.35D-03 2.90D-03 1.1 + 4 -23.0463160888 9.59D-04 5.05D-04 1.2 + 5 -23.0463175600 1.73D-04 9.12D-05 1.2 + 6 -23.0463177906 3.16D-05 1.74D-05 1.2 COSMO solvation results ----------------------- gas phase energy = -22.9068499854 - sol phase energy = -23.0463177914 - (electrostatic) solvation energy = 0.1394678060 ( 87.52 kcal/mol) + sol phase energy = -23.0463177906 + (electrostatic) solvation energy = 0.1394678052 ( 87.52 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.046317791413 - One-electron energy = -84.467153491450 - Two-electron energy = 37.878784816895 - Nuclear repulsion energy = 20.226598690098 + Total SCF energy = -23.046317790642 + One-electron energy = -84.467153144946 + Two-electron energy = 37.878784638961 + Nuclear repulsion energy = 20.226598503038 - Time for solution = 0.3s + Time for solution = 0.2s @@ -2131,14 +2136,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 1 Occ=2.000000D+00 E=-1.207241D+00 Symmetry=a1 - MO Center= 5.4D-19, 0.0D+00, 4.9D-01, r^2= 6.6D-01 + MO Center= 3.5D-18, 8.7D-19, -4.9D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456426 1 O s 1 -0.395007 1 O s 12 -0.230394 2 C s - Vector 2 Occ=2.000000D+00 E=-8.666213D-01 Symmetry=a1 - MO Center= -8.7D-19, -8.7D-18, -5.9D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-8.666214D-01 Symmetry=a1 + MO Center= -1.7D-18, 1.3D-17, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.425784 2 C s 2 0.278171 1 O s @@ -2147,149 +2152,153 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.150616 5 H s Vector 3 Occ=2.000000D+00 E=-5.628160D-01 Symmetry=e - MO Center= 1.5D-01, -1.1D-01, -5.1D-01, r^2= 1.5D+00 + MO Center= 5.0D-02, 1.8D-01, 5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.408024 2 C py 24 0.237778 5 H s - 4 -0.216367 1 O py 18 -0.207883 2 C py - 20 -0.191123 3 H s 25 0.177661 5 H s + 14 0.353075 2 C px 20 -0.243803 3 H s + 15 0.206825 2 C py 3 -0.187228 1 O px + 21 -0.182163 3 H s 17 -0.179887 2 C px + 24 0.177053 5 H s Vector 4 Occ=2.000000D+00 E=-5.628160D-01 Symmetry=e - MO Center= -1.5D-01, 1.1D-01, -5.1D-01, r^2= 1.5D+00 + MO Center= -5.0D-02, -1.8D-01, 5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.408024 2 C px 22 0.247626 4 H s - 3 -0.216367 1 O px 17 -0.207883 2 C px - 23 0.185020 4 H s 20 -0.164217 3 H s + 15 0.353075 2 C py 22 0.242981 4 H s + 14 -0.206825 2 C px 4 -0.187228 1 O py + 23 0.181549 4 H s 18 -0.179887 2 C py + 24 -0.179298 5 H s Vector 5 Occ=2.000000D+00 E=-4.756123D-01 Symmetry=a1 - MO Center= 2.0D-17, -5.2D-18, 5.0D-01, r^2= 1.4D+00 + MO Center= 0.0D+00, 3.5D-18, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450963 1 O pz 16 0.371452 2 C pz - 8 0.354854 1 O pz 2 0.209042 1 O s + 8 0.354854 1 O pz 2 -0.209042 1 O s Vector 6 Occ=2.000000D+00 E=-3.398426D-01 Symmetry=e - MO Center= -7.0D-02, -1.1D-02, 5.2D-01, r^2= 1.5D+00 + MO Center= -4.9D-02, 5.1D-02, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.480956 1 O px 6 0.420195 1 O px - 23 0.262395 4 H s 4 -0.246901 1 O py - 7 -0.215709 1 O py 25 -0.180220 5 H s - 22 0.159910 4 H s 9 0.150364 1 O px + 3 0.540577 1 O px 6 0.472284 1 O px + 25 0.258305 5 H s 21 -0.192401 3 H s + 9 0.169004 1 O px 24 0.157418 5 H s + 14 0.154810 2 C px Vector 7 Occ=2.000000D+00 E=-3.398426D-01 Symmetry=e - MO Center= 7.0D-02, 1.1D-02, 5.2D-01, r^2= 1.5D+00 + MO Center= 4.9D-02, -5.1D-02, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.480956 1 O py 7 0.420195 1 O py - 21 -0.255544 3 H s 3 0.246901 1 O px - 6 0.215709 1 O px 25 0.198937 5 H s - 20 -0.155735 3 H s 10 0.150364 1 O py + 4 0.540577 1 O py 7 0.472284 1 O py + 23 0.260215 4 H s 21 -0.187183 3 H s + 10 0.169004 1 O py 22 0.158582 4 H s + 15 0.154810 2 C py Vector 8 Occ=0.000000D+00 E= 1.954545D-01 Symmetry=a1 - MO Center= -2.7D-17, 0.0D+00, 2.1D+00, r^2= 4.1D+00 + MO Center= 1.0D-17, 2.3D-17, -2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.416262 1 O pz 13 0.686231 2 C s - 2 -0.532219 1 O s 19 0.314977 2 C pz + 11 1.416262 1 O pz 13 -0.686231 2 C s + 2 0.532219 1 O s 19 0.314977 2 C pz Vector 9 Occ=0.000000D+00 E= 2.184473D-01 Symmetry=e - MO Center= -6.1D-02, 6.6D-02, 9.5D-01, r^2= 6.0D+00 + MO Center= 8.2D-02, -3.6D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.230494 1 O px 17 -0.604846 2 C px - 23 -0.351889 4 H s 6 -0.335460 1 O px - 21 0.265074 3 H s 3 -0.158229 1 O px + 10 1.209619 1 O py 18 -0.594585 2 C py + 7 -0.329769 1 O py 23 -0.330507 4 H s + 21 0.302685 3 H s 9 0.227418 1 O px + 4 -0.155545 1 O py Vector 10 Occ=0.000000D+00 E= 2.184473D-01 Symmetry=e - MO Center= 6.1D-02, -6.6D-02, 9.5D-01, r^2= 6.0D+00 + MO Center= -8.2D-02, 3.6D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.230494 1 O py 18 -0.604846 2 C py - 25 -0.356204 5 H s 7 -0.335460 1 O py - 21 0.253286 3 H s 4 -0.158229 1 O py + 9 1.209619 1 O px 17 -0.594585 2 C px + 25 -0.365574 5 H s 6 -0.329769 1 O px + 10 -0.227418 1 O py 21 0.206882 3 H s + 23 0.158692 4 H s 3 -0.155545 1 O px Vector 11 Occ=0.000000D+00 E= 2.849571D-01 Symmetry=a1 - MO Center= -6.7D-16, 2.2D-16, -8.6D-01, r^2= 3.7D+00 + MO Center= 2.2D-16, 5.0D-16, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.566646 2 C s 21 -1.520984 3 H s 23 -1.520984 4 H s 25 -1.520984 5 H s - 19 -1.214025 2 C pz 2 0.313373 1 O s - 12 -0.257855 2 C s 11 -0.223649 1 O pz - 16 0.202960 2 C pz + 19 1.214025 2 C pz 2 0.313373 1 O s + 12 -0.257855 2 C s 11 0.223649 1 O pz + 16 -0.202960 2 C pz Vector 12 Occ=0.000000D+00 E= 3.566167D-01 Symmetry=e - MO Center= 1.7D-01, 2.6D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= -2.6D-01, -1.6D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.999403 3 H s 17 -1.234428 2 C px - 23 -1.185218 4 H s 18 -0.995512 2 C py - 25 -0.814185 5 H s 6 0.305994 1 O px - 14 0.253969 2 C px 7 0.246771 1 O py - 9 -0.229862 1 O px 15 0.204815 2 C py + 25 1.842069 5 H s 23 -1.619399 4 H s + 17 1.238628 2 C px 18 -0.990282 2 C py + 6 -0.307035 1 O px 14 -0.254833 2 C px + 7 0.245474 1 O py 9 0.230644 1 O px + 21 -0.222671 3 H s 15 0.203739 2 C py Vector 13 Occ=0.000000D+00 E= 3.566167D-01 Symmetry=e - MO Center= -1.7D-01, -2.6D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= 2.6D-01, 1.6D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.838642 5 H s 23 -1.624426 4 H s - 18 1.234428 2 C py 17 -0.995512 2 C px - 7 -0.305994 1 O py 15 -0.253969 2 C py - 6 0.246771 1 O px 10 0.229862 1 O py - 21 -0.214216 3 H s 14 0.204815 2 C px + 21 1.998479 3 H s 18 -1.238628 2 C py + 23 -1.192078 4 H s 17 -0.990282 2 C px + 25 -0.806401 5 H s 7 0.307035 1 O py + 15 0.254833 2 C py 6 0.245474 1 O px + 10 -0.230644 1 O py 14 0.203739 2 C px - Vector 14 Occ=0.000000D+00 E= 3.951254D-01 Symmetry=a1 - MO Center= -6.4D-16, -4.9D-17, -4.1D-01, r^2= 3.5D+00 + Vector 14 Occ=0.000000D+00 E= 3.951253D-01 Symmetry=a1 + MO Center= -3.7D-16, 2.9D-16, 4.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.574033 2 C s 19 1.134327 2 C pz - 2 -1.073296 1 O s 8 0.808382 1 O pz - 11 -0.565746 1 O pz 21 -0.551914 3 H s + 13 1.574033 2 C s 19 -1.134327 2 C pz + 2 -1.073296 1 O s 8 -0.808382 1 O pz + 11 0.565746 1 O pz 21 -0.551914 3 H s 23 -0.551914 4 H s 25 -0.551914 5 H s - 5 0.286438 1 O pz 12 -0.220378 2 C s + 5 -0.286438 1 O pz 12 -0.220378 2 C s Vector 15 Occ=0.000000D+00 E= 8.072172D-01 Symmetry=e - MO Center= -4.1D-03, -2.3D-01, -4.8D-01, r^2= 2.6D+00 + MO Center= 2.2D-01, -2.6D-02, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.766101 2 C px 14 0.759941 2 C px - 18 0.750200 2 C py 9 -0.416877 1 O px - 20 -0.408970 3 H s 21 -0.390089 3 H s - 22 0.347477 4 H s 23 0.331435 4 H s - 15 0.322806 2 C py 6 -0.223579 1 O px + 17 1.812134 2 C px 14 0.779749 2 C px + 18 -0.630936 2 C py 24 0.439860 5 H s + 9 -0.427743 1 O px 25 0.419553 5 H s + 15 -0.271488 2 C py 22 -0.247882 4 H s + 23 -0.236438 4 H s 6 -0.229406 1 O px Vector 16 Occ=0.000000D+00 E= 8.072172D-01 Symmetry=e - MO Center= 4.1D-03, 2.3D-01, -4.8D-01, r^2= 2.6D+00 + MO Center= -2.2D-01, 2.6D-02, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.766101 2 C py 15 0.759941 2 C py - 17 -0.750200 2 C px 24 0.436735 5 H s - 10 -0.416877 1 O py 25 0.416572 5 H s - 14 -0.322806 2 C px 22 -0.271622 4 H s - 23 -0.259082 4 H s 7 -0.223579 1 O py + 18 1.812134 2 C py 15 0.779749 2 C py + 17 0.630936 2 C px 10 -0.427743 1 O py + 20 -0.397068 3 H s 21 -0.378737 3 H s + 22 0.364792 4 H s 23 0.347950 4 H s + 14 0.271488 2 C px 7 -0.229406 1 O py Vector 17 Occ=0.000000D+00 E= 8.457736D-01 Symmetry=a1 - MO Center= 4.1D-17, -1.8D-17, -2.9D-01, r^2= 1.4D+00 + MO Center= -4.8D-17, -3.8D-17, 2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.072666 2 C pz 19 1.031224 2 C pz - 13 -0.510790 2 C s 5 -0.393855 1 O pz - 12 0.327904 2 C s 21 0.286691 3 H s - 23 0.286691 4 H s 25 0.286691 5 H s - 2 -0.268665 1 O s 8 -0.261656 1 O pz + 13 0.510790 2 C s 5 -0.393855 1 O pz + 12 -0.327904 2 C s 21 -0.286691 3 H s + 23 -0.286691 4 H s 25 -0.286691 5 H s + 2 0.268666 1 O s 8 -0.261656 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20573948 + x = 0.00000000 y = 0.00000000 z = -0.20573951 moments of inertia (a.u.) ------------------ - 69.395267323040 0.000000000000 0.000000000000 - 0.000000000000 69.395267323040 0.000000000000 - 0.000000000000 0.000000000000 10.970562752239 + 69.395269240857 0.000000000000 0.000000000000 + 0.000000000000 69.395269240857 0.000000000000 + 0.000000000000 0.000000000000 10.970562655271 Mulliken analysis of the total density -------------------------------------- @@ -2311,14 +2320,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.160590 0.000000 -0.593747 + 1 0 0 1 2.160590 0.000000 0.593747 2 2 0 0 -11.856926 0.000000 5.442692 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -11.856926 0.000000 5.442692 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.672776 0.000000 30.570230 + 2 0 0 2 -15.672776 0.000000 30.570231 Parallel integral file used 4 records with 0 large values @@ -2337,18 +2346,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.579973 0.000000 0.000000 -0.000539 - 2 c 0.000000 0.000000 -1.096466 0.000000 0.000000 0.002896 - 3 h 1.346934 1.346934 -1.895907 0.000117 0.000117 -0.000786 - 4 h -1.839946 0.493012 -1.895907 -0.000160 0.000043 -0.000786 - 5 h 0.493012 -1.839946 -1.895907 0.000043 -0.000160 -0.000786 + 1 o 0.000000 0.000000 -1.579973 0.000000 0.000000 0.000539 + 2 c 0.000000 0.000000 1.096466 0.000000 0.000000 -0.002896 + 3 h 1.346934 1.346934 1.895907 0.000117 0.000117 0.000786 + 4 h 0.493012 -1.839946 1.895907 0.000043 -0.000160 0.000786 + 5 h -1.839946 0.493012 1.895907 -0.000160 0.000043 0.000786 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.04 | ---------------------------------------- - | WALL | 0.01 | 0.05 | + | WALL | 0.01 | 0.04 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime @@ -2372,9 +2381,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 Bend 1 2 3 112.76714 0.00032 6 Bend 1 2 4 112.76714 0.00032 7 Bend 1 2 5 112.76714 0.00032 - 8 Bend 3 2 4 105.98358 -0.00036 - 9 Bend 3 2 5 105.98358 -0.00036 - 10 Bend 4 2 5 105.98358 -0.00036 + 8 Bend 3 2 4 105.98357 -0.00036 + 9 Bend 3 2 5 105.98357 -0.00036 + 10 Bend 4 2 5 105.98357 -0.00036 --------------- @@ -2400,11 +2409,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.57737005 1.720 - 2 0.00000000 0.00000000 -1.10287856 2.000 - 3 1.34810177 1.34810177 -1.89290183 1.300 - 4 -1.84154127 0.49343950 -1.89290183 1.300 - 5 0.49343950 -1.84154127 -1.89290183 1.300 + 1 0.00000000 0.00000000 -1.57737007 1.720 + 2 0.00000000 0.00000000 1.10287854 2.000 + 3 1.34810177 1.34810177 1.89290184 1.300 + 4 0.49343949 -1.84154126 1.89290184 1.300 + 5 -1.84154126 0.49343949 1.89290184 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -2433,8 +2442,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -2496,9 +2505,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 @@ -2507,37 +2516,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.9009197242 1.83D-01 9.96D-02 1.5 - 2 -22.9066928798 1.06D-02 5.24D-03 1.6 - 3 -22.9067114870 4.31D-05 1.83D-05 1.6 + 1 -22.9009197244 1.83D-01 9.96D-02 1.3 + 2 -22.9066928802 1.06D-02 4.01D-03 1.3 + 3 -22.9067114873 4.31D-05 1.40D-05 1.4 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0414903253 1.60D-01 8.10D-02 1.6 - 2 -23.0460959166 2.87D-02 1.63D-02 1.7 - 3 -23.0463224693 5.32D-03 2.90D-03 1.7 - 4 -23.0463355031 9.52D-04 5.04D-04 1.7 - 5 -23.0463369613 1.72D-04 9.09D-05 1.8 - 6 -23.0463371844 3.12D-05 1.73D-05 1.8 + 1 -23.0414903331 1.60D-01 8.10D-02 1.4 + 2 -23.0460959175 2.87D-02 1.63D-02 1.4 + 3 -23.0463224682 5.32D-03 2.90D-03 1.5 + 4 -23.0463355032 9.52D-04 5.04D-04 1.5 + 5 -23.0463369613 1.72D-04 9.09D-05 1.5 + 6 -23.0463371889 3.12D-05 1.73D-05 1.5 COSMO solvation results ----------------------- - gas phase energy = -22.9067114870 - sol phase energy = -23.0463371844 - (electrostatic) solvation energy = 0.1396256974 ( 87.62 kcal/mol) + gas phase energy = -22.9067114873 + sol phase energy = -23.0463371889 + (electrostatic) solvation energy = 0.1396257015 ( 87.62 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.046337184381 - One-electron energy = -84.464494892242 - Two-electron energy = 37.878490167184 - Nuclear repulsion energy = 20.223705804492 + Total SCF energy = -23.046337188851 + One-electron energy = -84.464494858357 + Two-electron energy = 37.878490122946 + Nuclear repulsion energy = 20.223705760652 - Time for solution = 0.3s + Time for solution = 0.2s @@ -2581,14 +2590,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 1 Occ=2.000000D+00 E=-1.206331D+00 Symmetry=a1 - MO Center= -2.8D-18, 4.3D-19, 4.9D-01, r^2= 6.7D-01 + MO Center= 1.7D-18, 1.6D-18, -4.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456714 1 O s 1 -0.394907 1 O s 12 -0.230254 2 C s Vector 2 Occ=2.000000D+00 E=-8.666846D-01 Symmetry=a1 - MO Center= -2.3D-17, -1.2D-17, -5.9D-01, r^2= 1.4D+00 + MO Center= 8.7D-18, -3.3D-17, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.426191 2 C s 2 0.278928 1 O s @@ -2597,154 +2606,154 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.150649 5 H s Vector 3 Occ=2.000000D+00 E=-5.633395D-01 Symmetry=e - MO Center= 9.4D-02, -1.6D-01, -5.2D-01, r^2= 1.5D+00 + MO Center= -1.8D-01, 6.5D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.406283 2 C py 24 0.250441 5 H s - 4 -0.213601 1 O py 18 -0.206572 2 C py - 25 0.186616 5 H s 20 -0.154202 3 H s + 14 0.400161 2 C px 24 0.252402 5 H s + 3 -0.210382 1 O px 17 -0.203459 2 C px + 25 0.188077 5 H s Vector 4 Occ=2.000000D+00 E=-5.633395D-01 Symmetry=e - MO Center= -9.4D-02, 1.6D-01, -5.2D-01, r^2= 1.5D+00 + MO Center= 1.8D-01, -6.5D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.406283 2 C px 22 0.233620 4 H s - 3 -0.213601 1 O px 17 -0.206572 2 C px - 20 -0.200156 3 H s 23 0.174082 4 H s + 15 0.400161 2 C py 22 0.224365 4 H s + 20 -0.212809 3 H s 4 -0.210382 1 O py + 18 -0.203459 2 C py 23 0.167185 4 H s + 21 -0.158574 3 H s Vector 5 Occ=2.000000D+00 E=-4.744610D-01 Symmetry=a1 - MO Center= -8.7D-19, 5.2D-18, 4.9D-01, r^2= 1.4D+00 + MO Center= 0.0D+00, -4.3D-18, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450828 1 O pz 16 0.371493 2 C pz - 8 0.355274 1 O pz 2 0.208199 1 O s + 8 0.355274 1 O pz 2 -0.208199 1 O s Vector 6 Occ=2.000000D+00 E=-3.398006D-01 Symmetry=e - MO Center= 7.0D-02, -5.9D-04, 5.3D-01, r^2= 1.5D+00 + MO Center= 4.8D-02, -5.1D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.500917 1 O py 7 0.437448 1 O py - 21 -0.246215 3 H s 25 0.212490 5 H s - 3 0.205004 1 O px 6 0.179029 1 O px - 10 0.157010 1 O py 20 -0.150062 3 H s + 4 0.541192 1 O py 7 0.472620 1 O py + 23 0.258801 4 H s 21 -0.186165 3 H s + 10 0.169634 1 O py 22 0.157733 4 H s + 15 0.154347 2 C py Vector 7 Occ=2.000000D+00 E=-3.398006D-01 Symmetry=e - MO Center= -7.0D-02, 5.9D-04, 5.3D-01, r^2= 1.5D+00 + MO Center= -4.8D-02, 5.1D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.500917 1 O px 6 0.437448 1 O px - 23 0.264834 4 H s 4 -0.205004 1 O py - 7 -0.179029 1 O py 22 0.161410 4 H s - 25 -0.161624 5 H s 9 0.157010 1 O px + 3 0.541192 1 O px 6 0.472620 1 O px + 25 0.256901 5 H s 21 -0.191355 3 H s + 9 0.169634 1 O px 24 0.156575 5 H s + 14 0.154347 2 C px Vector 8 Occ=0.000000D+00 E= 1.953966D-01 Symmetry=a1 - MO Center= 1.2D-16, 1.2D-16, 2.1D+00, r^2= 4.1D+00 + MO Center= -5.6D-17, -5.6D-17, -2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.416685 1 O pz 13 0.678202 2 C s - 2 -0.531855 1 O s 19 0.317919 2 C pz - 21 0.150093 3 H s 23 0.150093 4 H s - 25 0.150093 5 H s + 11 1.416685 1 O pz 13 -0.678202 2 C s + 2 0.531855 1 O s 19 0.317919 2 C pz + 21 -0.150093 3 H s 23 -0.150093 4 H s + 25 -0.150093 5 H s Vector 9 Occ=0.000000D+00 E= 2.185746D-01 Symmetry=e - MO Center= 8.8D-02, -1.8D-02, 9.5D-01, r^2= 6.0D+00 + MO Center= -8.6D-02, 2.8D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.178126 1 O py 18 -0.578828 2 C py - 9 0.354642 1 O px 7 -0.322321 1 O py - 21 0.322836 3 H s 25 -0.311626 5 H s - 17 -0.174240 2 C px 4 -0.152046 1 O py + 9 1.196148 1 O px 17 -0.587682 2 C px + 25 -0.366359 5 H s 6 -0.327252 1 O px + 10 -0.288066 1 O py 21 0.191263 3 H s + 23 0.175096 4 H s 3 -0.154372 1 O px Vector 10 Occ=0.000000D+00 E= 2.185746D-01 Symmetry=e - MO Center= -8.8D-02, 1.8D-02, 9.5D-01, r^2= 6.0D+00 + MO Center= 8.6D-02, -2.8D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.178126 1 O px 17 -0.578828 2 C px - 23 -0.366307 4 H s 10 -0.354642 1 O py - 6 -0.322321 1 O px 25 0.192862 5 H s - 18 0.174240 2 C py 21 0.173445 3 H s - 3 -0.152046 1 O px + 10 1.196148 1 O py 18 -0.587682 2 C py + 7 -0.327252 1 O py 23 -0.321943 4 H s + 21 0.312610 3 H s 9 0.288066 1 O px + 4 -0.154372 1 O py Vector 11 Occ=0.000000D+00 E= 2.850795D-01 Symmetry=a1 - MO Center= 5.3D-16, 5.6D-16, -8.6D-01, r^2= 3.7D+00 + MO Center= -1.1D-15, -5.3D-16, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.564515 2 C s 21 -1.516838 3 H s 23 -1.516838 4 H s 25 -1.516838 5 H s - 19 -1.205996 2 C pz 2 0.311340 1 O s - 12 -0.257584 2 C s 11 -0.216739 1 O pz - 16 0.202887 2 C pz + 19 1.205996 2 C pz 2 0.311340 1 O s + 12 -0.257584 2 C s 11 0.216739 1 O pz + 16 -0.202887 2 C pz Vector 12 Occ=0.000000D+00 E= 3.566156D-01 Symmetry=e - MO Center= 2.9D-01, 9.9D-02, -8.1D-01, r^2= 3.4D+00 + MO Center= -2.2D-01, -2.1D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.964663 3 H s 25 -1.378009 5 H s - 18 -1.350919 2 C py 17 -0.841146 2 C px - 23 -0.586654 4 H s 7 0.332627 1 O py - 15 0.276069 2 C py 10 -0.251813 1 O py - 6 0.207110 1 O px 14 0.171894 2 C px + 25 -1.755877 5 H s 23 1.737682 4 H s + 17 -1.135384 2 C px 18 1.115084 2 C py + 6 0.279558 1 O px 7 -0.274559 1 O py + 14 0.232023 2 C px 15 -0.227875 2 C py + 9 -0.211637 1 O px 10 0.207853 1 O py Vector 13 Occ=0.000000D+00 E= 3.566156D-01 Symmetry=e - MO Center= -2.9D-01, -9.9D-02, -8.1D-01, r^2= 3.4D+00 + MO Center= 2.2D-01, 2.1D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.929893 4 H s 25 -1.473004 5 H s - 17 1.350919 2 C px 18 -0.841146 2 C py - 21 -0.456889 3 H s 6 -0.332627 1 O px - 14 -0.276069 2 C px 9 0.251813 1 O px - 7 0.207110 1 O py 15 0.171894 2 C py + 21 2.017007 3 H s 18 -1.135384 2 C py + 17 -1.115084 2 C px 23 -1.024261 4 H s + 25 -0.992747 5 H s 7 0.279558 1 O py + 6 0.274559 1 O px 15 0.232023 2 C py + 14 0.227875 2 C px 10 -0.211637 1 O py Vector 14 Occ=0.000000D+00 E= 3.952380D-01 Symmetry=a1 - MO Center= 6.4D-16, -2.9D-16, -4.1D-01, r^2= 3.5D+00 + MO Center= -1.3D-15, 3.9D-16, 4.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.588308 2 C s 19 1.126988 2 C pz - 2 -1.067867 1 O s 8 0.808565 1 O pz - 11 -0.568468 1 O pz 21 -0.564015 3 H s + 13 1.588308 2 C s 19 -1.126988 2 C pz + 2 -1.067867 1 O s 8 -0.808565 1 O pz + 11 0.568468 1 O pz 21 -0.564015 3 H s 23 -0.564015 4 H s 25 -0.564015 5 H s - 5 0.287512 1 O pz 12 -0.223409 2 C s + 5 -0.287512 1 O pz 12 -0.223409 2 C s Vector 15 Occ=0.000000D+00 E= 8.063679D-01 Symmetry=e - MO Center= 5.7D-02, -2.2D-01, -4.8D-01, r^2= 2.6D+00 + MO Center= -1.4D-01, -1.8D-01, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.852094 2 C px 14 0.795771 2 C px - 18 0.506067 2 C py 9 -0.435612 1 O px - 20 -0.382933 3 H s 22 0.380759 4 H s - 21 -0.366902 3 H s 23 0.364819 4 H s - 6 -0.234254 1 O px 15 0.217437 2 C py + 17 1.433719 2 C px 18 1.277031 2 C py + 14 0.616012 2 C px 15 0.548689 2 C py + 20 -0.440189 3 H s 21 -0.421760 3 H s + 9 -0.337210 1 O px 10 -0.300357 1 O py + 24 0.242130 5 H s 25 0.231993 5 H s Vector 16 Occ=0.000000D+00 E= 8.063679D-01 Symmetry=e - MO Center= -5.7D-02, 2.2D-01, -4.8D-01, r^2= 2.6D+00 + MO Center= 1.4D-01, 1.8D-01, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.852094 2 C py 15 0.795771 2 C py - 17 -0.506067 2 C px 24 0.440918 5 H s - 10 -0.435612 1 O py 25 0.422459 5 H s - 7 -0.234254 1 O py 22 -0.222342 4 H s - 20 -0.218576 3 H s 14 -0.217437 2 C px + 18 1.433719 2 C py 17 -1.277031 2 C px + 15 0.616012 2 C py 14 -0.548689 2 C px + 22 0.393937 4 H s 23 0.377444 4 H s + 24 -0.368493 5 H s 25 -0.353066 5 H s + 10 -0.337210 1 O py 9 0.300357 1 O px Vector 17 Occ=0.000000D+00 E= 8.443605D-01 Symmetry=a1 - MO Center= 5.9D-18, -2.3D-17, -3.0D-01, r^2= 1.4D+00 + MO Center= 0.0D+00, -3.9D-17, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.072668 2 C pz 19 1.029269 2 C pz - 13 -0.508945 2 C s 5 -0.392395 1 O pz - 12 0.323625 2 C s 21 0.284689 3 H s - 23 0.284689 4 H s 25 0.284689 5 H s - 2 -0.269769 1 O s 8 -0.258769 1 O pz + 13 0.508945 2 C s 5 -0.392395 1 O pz + 12 -0.323625 2 C s 21 -0.284689 3 H s + 23 -0.284689 4 H s 25 -0.284689 5 H s + 2 0.269769 1 O s 8 -0.258769 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20220936 + x = 0.00000000 y = 0.00000000 z = -0.20220938 moments of inertia (a.u.) ------------------ - 69.452813054393 0.000000000000 0.000000000000 - 0.000000000000 69.452813054393 0.000000000000 - 0.000000000000 0.000000000000 10.989596244807 + 69.452813454054 0.000000000000 0.000000000000 + 0.000000000000 69.452813454054 0.000000000000 + 0.000000000000 0.000000000000 10.989596191058 Mulliken analysis of the total density -------------------------------------- @@ -2766,7 +2775,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.164834 0.000000 -0.625999 + 1 0 0 1 2.164834 0.000000 0.625999 2 2 0 0 -11.849336 0.000000 5.452135 2 1 1 0 0.000000 0.000000 0.000000 @@ -2780,7 +2789,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Line search: step= 1.00 grad=-2.3D-05 hess= 4.0D-06 energy= -23.046337 mode=downhill - new step= 2.93 predicted energy= -23.046352 + new step= 2.94 predicted energy= -23.046352 -------- Step 3 @@ -2794,11 +2803,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.83201610 - 2 c 6.0000 0.00000000 0.00000000 -0.59020519 - 3 h 1.0000 0.71454533 0.71454533 -0.99858752 - 4 h 1.0000 -0.97608708 0.26154174 -0.99858752 - 5 h 1.0000 0.26154174 -0.97608708 -0.99858752 + 1 o 8.0000 0.00000000 0.00000000 -0.83201068 + 2 c 6.0000 0.00000000 0.00000000 0.59021833 + 3 h 1.0000 0.71454760 0.71454760 0.99858134 + 4 h 1.0000 0.26154257 -0.97609017 0.99858134 + 5 h 1.0000 -0.97609017 0.26154257 0.99858134 Atomic Mass ----------- @@ -2808,13 +2817,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5798954995 + Effective nuclear repulsion energy (a.u.) 33.5798549577 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.2251327325 + 0.0000000000 0.0000000000 -0.2249368674 Symmetry information -------------------- @@ -2852,11 +2861,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.57228245 1.720 - 2 0.00000000 0.00000000 -1.11532608 2.000 - 3 1.35029489 1.35029489 -1.88705679 1.300 - 4 -1.84453712 0.49424223 -1.88705679 1.300 - 5 0.49424223 -1.84453712 -1.88705679 1.300 + 1 0.00000000 0.00000000 -1.57227221 1.720 + 2 0.00000000 0.00000000 1.11535091 2.000 + 3 1.35029917 1.35029917 1.88704510 1.300 + 4 0.49424380 -1.84454297 1.88704510 1.300 + 5 -1.84454297 0.49424380 1.88704510 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -2885,8 +2894,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -2908,7 +2917,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 14 - Forming initial guess at 5.6s + Forming initial guess at 5.5s Loading old vectors from job with title : @@ -2931,7 +2940,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 e 17 a1 - Starting SCF solution at 5.6s + Starting SCF solution at 5.5s @@ -2948,9 +2957,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 @@ -2959,38 +2968,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.9006376847 1.82D-01 1.02D-01 1.8 - 2 -22.9055547267 1.05D-01 4.63D-02 1.9 - 3 -22.9063695887 6.81D-03 2.41D-03 1.9 - 4 -22.9063791802 1.69D-05 6.37D-06 1.9 + 1 -22.9006371758 1.82D-01 1.02D-01 1.6 + 2 -22.9055539275 1.05D-01 4.84D-02 1.6 + 3 -22.9063688430 6.81D-03 2.23D-03 1.6 + 4 -22.9063784343 1.69D-05 4.86D-06 1.6 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0414403564 1.60D-01 8.45D-02 1.9 - 2 -23.0460689449 2.86D-02 1.64D-02 2.0 - 3 -23.0462942276 5.27D-03 2.91D-03 2.0 - 4 -23.0463071275 9.40D-04 5.03D-04 2.0 - 5 -23.0463085567 1.69D-04 9.03D-05 2.1 - 6 -23.0463087725 3.05D-05 1.71D-05 2.1 + 1 -23.0414401379 1.60D-01 8.45D-02 1.7 + 2 -23.0460687897 2.86D-02 1.64D-02 1.7 + 3 -23.0462940681 5.27D-03 2.91D-03 1.7 + 4 -23.0463069728 9.40D-04 5.03D-04 1.7 + 5 -23.0463084019 1.69D-04 9.03D-05 1.8 + 6 -23.0463086262 3.06D-05 1.71D-05 1.8 COSMO solvation results ----------------------- - gas phase energy = -22.9063791802 - sol phase energy = -23.0463087725 - (electrostatic) solvation energy = 0.1399295923 ( 87.81 kcal/mol) + gas phase energy = -22.9063784343 + sol phase energy = -23.0463086262 + (electrostatic) solvation energy = 0.1399301919 ( 87.81 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.046308772532 - One-electron energy = -84.459858800591 - Two-electron energy = 37.878132881956 - Nuclear repulsion energy = 20.218461892346 + Total SCF energy = -23.046308626216 + One-electron energy = -84.459850574748 + Two-electron energy = 37.878132582121 + Nuclear repulsion energy = 20.218452144760 - Time for solution = 0.3s + Time for solution = 0.2s @@ -3033,170 +3042,172 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 1 Occ=2.000000D+00 E=-1.204600D+00 Symmetry=a1 - MO Center= 1.2D-18, -1.7D-18, 4.9D-01, r^2= 6.7D-01 + Vector 1 Occ=2.000000D+00 E=-1.204597D+00 Symmetry=a1 + MO Center= -1.7D-18, -5.4D-19, -4.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.457251 1 O s 1 -0.394710 1 O s + 2 0.457252 1 O s 1 -0.394710 1 O s 12 -0.229993 2 C s - Vector 2 Occ=2.000000D+00 E=-8.668088D-01 Symmetry=a1 - MO Center= 3.2D-17, -6.9D-18, -5.9D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-8.668091D-01 Symmetry=a1 + MO Center= -1.7D-18, 3.6D-17, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.426969 2 C s 2 0.280383 1 O s - 13 -0.192892 2 C s 1 -0.188057 1 O s + 12 0.426970 2 C s 2 0.280386 1 O s + 13 -0.192890 2 C s 1 -0.188059 1 O s 20 -0.150711 3 H s 22 -0.150711 4 H s 24 -0.150711 5 H s - Vector 3 Occ=2.000000D+00 E=-5.643656D-01 Symmetry=e - MO Center= 4.8D-03, -1.9D-01, -5.3D-01, r^2= 1.5D+00 + Vector 3 Occ=2.000000D+00 E=-5.643677D-01 Symmetry=e + MO Center= 2.9D-02, 1.9D-01, 5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.381341 2 C py 24 0.252190 5 H s - 4 -0.197201 1 O py 18 -0.193121 2 C py - 25 0.186928 5 H s 14 -0.152309 2 C px - 22 -0.152030 4 H s + 14 0.365920 2 C px 20 -0.241517 3 H s + 3 -0.189220 1 O px 24 0.188770 5 H s + 15 0.186342 2 C py 17 -0.185310 2 C px + 21 -0.179015 3 H s - Vector 4 Occ=2.000000D+00 E=-5.643656D-01 Symmetry=e - MO Center= -4.8D-03, 1.9D-01, -5.3D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-5.643677D-01 Symmetry=e + MO Center= -2.9D-02, -1.9D-01, 5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.381341 2 C px 20 -0.233376 3 H s - 22 0.203430 4 H s 3 -0.197201 1 O px - 17 -0.193121 2 C px 21 -0.172983 3 H s - 15 0.152309 2 C py 23 0.150786 4 H s + 15 0.365920 2 C py 22 0.248427 4 H s + 4 -0.189220 1 O py 14 -0.186342 2 C px + 18 -0.185310 2 C py 23 0.184137 4 H s + 24 -0.169893 5 H s - Vector 5 Occ=2.000000D+00 E=-4.722334D-01 Symmetry=a1 - MO Center= -5.2D-18, -3.5D-18, 4.9D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-4.722290D-01 Symmetry=a1 + MO Center= -1.7D-18, 1.3D-18, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.450571 1 O pz 16 0.371562 2 C pz - 8 0.356079 1 O pz 2 0.206570 1 O s + 5 0.450570 1 O pz 16 0.371562 2 C pz + 8 0.356080 1 O pz 2 -0.206567 1 O s - Vector 6 Occ=2.000000D+00 E=-3.397115D-01 Symmetry=e - MO Center= 6.0D-02, 3.1D-02, 5.3D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.397113D-01 Symmetry=e + MO Center= 4.3D-02, -5.2D-02, -5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.438162 1 O py 7 0.382344 1 O py - 3 0.319704 1 O px 6 0.278976 1 O px - 21 -0.260997 3 H s 25 0.165828 5 H s - 20 -0.159099 3 H s + 4 0.541785 1 O py 7 0.472766 1 O py + 23 0.258127 4 H s 21 -0.177680 3 H s + 10 0.170675 1 O py 22 0.157349 4 H s + 15 0.153322 2 C py - Vector 7 Occ=2.000000D+00 E=-3.397115D-01 Symmetry=e - MO Center= -6.0D-02, -3.1D-02, 5.3D-01, r^2= 1.4D+00 + Vector 7 Occ=2.000000D+00 E=-3.397113D-01 Symmetry=e + MO Center= -4.3D-02, 5.2D-02, -5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.438162 1 O px 6 0.382344 1 O px - 4 -0.319704 1 O py 7 -0.278976 1 O py - 23 0.246428 4 H s 25 -0.205633 5 H s - 22 0.150217 4 H s + 3 0.541785 1 O px 6 0.472766 1 O px + 25 0.251613 5 H s 21 -0.195476 3 H s + 9 0.170675 1 O px 14 0.153322 2 C px + 24 0.153378 5 H s - Vector 8 Occ=0.000000D+00 E= 1.952765D-01 Symmetry=a1 - MO Center= -2.8D-17, -3.8D-17, 2.1D+00, r^2= 4.1D+00 + Vector 8 Occ=0.000000D+00 E= 1.952763D-01 Symmetry=a1 + MO Center= 2.8D-17, -2.4D-17, -2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.417429 1 O pz 13 0.662646 2 C s - 2 -0.531109 1 O s 19 0.323466 2 C pz - 21 0.157368 3 H s 23 0.157368 4 H s - 25 0.157368 5 H s + 11 1.417431 1 O pz 13 -0.662615 2 C s + 2 0.531108 1 O s 19 0.323476 2 C pz + 21 -0.157383 3 H s 23 -0.157383 4 H s + 25 -0.157383 5 H s - Vector 9 Occ=0.000000D+00 E= 2.188187D-01 Symmetry=e - MO Center= 5.9D-02, -6.9D-02, 9.4D-01, r^2= 5.9D+00 + Vector 9 Occ=0.000000D+00 E= 2.188192D-01 Symmetry=e + MO Center= 4.3D-02, -8.0D-02, -9.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.228479 1 O py 18 -0.602888 2 C py - 25 -0.357079 5 H s 7 -0.338411 1 O py - 21 0.248322 3 H s 4 -0.159660 1 O py + 10 1.216777 1 O py 18 -0.597143 2 C py + 23 -0.363508 4 H s 7 -0.335192 1 O py + 21 0.219097 3 H s 9 -0.176098 1 O px + 4 -0.158142 1 O py - Vector 10 Occ=0.000000D+00 E= 2.188187D-01 Symmetry=e - MO Center= -5.9D-02, 6.9D-02, 9.4D-01, r^2= 5.9D+00 + Vector 10 Occ=0.000000D+00 E= 2.188192D-01 Symmetry=e + MO Center= -4.3D-02, 8.0D-02, -9.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.228479 1 O px 17 -0.602888 2 C px - 23 -0.349528 4 H s 6 -0.338411 1 O px - 21 0.268950 3 H s 3 -0.159660 1 O px + 9 1.216777 1 O px 17 -0.597143 2 C px + 6 -0.335192 1 O px 25 -0.336367 5 H s + 21 0.293246 3 H s 10 0.176098 1 O py + 3 -0.158142 1 O px - Vector 11 Occ=0.000000D+00 E= 2.852832D-01 Symmetry=a1 - MO Center= -3.9D-16, -3.3D-16, -8.6D-01, r^2= 3.6D+00 + Vector 11 Occ=0.000000D+00 E= 2.852836D-01 Symmetry=a1 + MO Center= -7.8D-16, 1.4D-15, 8.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.560003 2 C s 21 -1.508517 3 H s - 23 -1.508517 4 H s 25 -1.508517 5 H s - 19 -1.190351 2 C pz 2 0.307449 1 O s - 12 -0.256972 2 C s 11 -0.203218 1 O pz - 16 0.202738 2 C pz + 13 2.559994 2 C s 21 -1.508501 3 H s + 23 -1.508501 4 H s 25 -1.508501 5 H s + 19 1.190319 2 C pz 2 0.307441 1 O s + 12 -0.256970 2 C s 11 0.203191 1 O pz + 16 -0.202738 2 C pz Vector 12 Occ=0.000000D+00 E= 3.566100D-01 Symmetry=e - MO Center= 2.5D-01, 1.8D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= -1.3D-01, -2.8D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.023900 3 H s 18 -1.212372 2 C py - 25 -1.139821 5 H s 17 -1.047504 2 C px - 23 -0.884079 4 H s 7 0.294605 1 O py - 6 0.254542 1 O px 15 0.244528 2 C py - 10 -0.226413 1 O py 14 0.211275 2 C px + 23 1.912210 4 H s 25 -1.544443 5 H s + 18 1.319519 2 C py 17 -0.908872 2 C px + 21 -0.367767 3 H s 7 -0.320633 1 O py + 15 -0.266132 2 C py 10 0.246424 1 O py + 6 0.220849 1 O px 14 0.183309 2 C px Vector 13 Occ=0.000000D+00 E= 3.566100D-01 Symmetry=e - MO Center= -2.5D-01, -1.8D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= 1.3D-01, 2.8D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.826575 4 H s 25 -1.678922 5 H s - 17 1.212372 2 C px 18 -1.047504 2 C py - 6 -0.294605 1 O px 7 0.254542 1 O py - 14 -0.244528 2 C px 9 0.226413 1 O px - 15 0.211275 2 C py 10 -0.195624 1 O py + 21 1.995700 3 H s 17 -1.319519 2 C px + 25 -1.316345 5 H s 18 -0.908872 2 C py + 23 -0.679355 4 H s 6 0.320633 1 O px + 14 0.266132 2 C px 9 -0.246424 1 O px + 7 0.220849 1 O py 15 0.183309 2 C py - Vector 14 Occ=0.000000D+00 E= 3.954411D-01 Symmetry=a1 - MO Center= 1.7D-16, -4.9D-16, -4.2D-01, r^2= 3.5D+00 + Vector 14 Occ=0.000000D+00 E= 3.954415D-01 Symmetry=a1 + MO Center= -7.9D-16, 3.5D-17, 4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.616089 2 C s 19 1.113103 2 C pz - 2 -1.057436 1 O s 8 0.808826 1 O pz - 21 -0.587418 3 H s 23 -0.587418 4 H s - 25 -0.587418 5 H s 11 -0.573654 1 O pz - 5 0.289543 1 O pz 12 -0.229260 2 C s + 13 1.616144 2 C s 19 -1.113075 2 C pz + 2 -1.057415 1 O s 8 -0.808827 1 O pz + 21 -0.587464 3 H s 23 -0.587464 4 H s + 25 -0.587464 5 H s 11 0.573665 1 O pz + 5 -0.289547 1 O pz 12 -0.229272 2 C s - Vector 15 Occ=0.000000D+00 E= 8.047021D-01 Symmetry=e - MO Center= 6.5D-02, -2.2D-01, -4.9D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.046987D-01 Symmetry=e + MO Center= 1.9D-01, -1.3D-01, 4.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.862743 2 C px 14 0.798123 2 C px - 18 0.473989 2 C py 9 -0.435098 1 O px - 22 0.384392 4 H s 20 -0.378826 3 H s - 23 0.371420 4 H s 21 -0.366042 3 H s - 6 -0.235176 1 O px 15 0.203088 2 C py + 17 1.914212 2 C px 14 0.820171 2 C px + 9 -0.447114 1 O px 24 0.434241 5 H s + 25 0.419594 5 H s 20 -0.282114 3 H s + 21 -0.272598 3 H s 6 -0.241674 1 O px + 18 -0.174027 2 C py 22 -0.152127 4 H s - Vector 16 Occ=0.000000D+00 E= 8.047021D-01 Symmetry=e - MO Center= -6.5D-02, 2.2D-01, -4.9D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.046987D-01 Symmetry=e + MO Center= -1.9D-01, 1.3D-01, 4.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.862743 2 C py 15 0.798123 2 C py - 17 -0.473989 2 C px 24 0.440644 5 H s - 10 -0.435098 1 O py 25 0.425774 5 H s - 7 -0.235176 1 O py 20 -0.225142 3 H s - 21 -0.217544 3 H s 22 -0.215502 4 H s + 18 1.914212 2 C py 15 0.820171 2 C py + 10 -0.447114 1 O py 22 0.413588 4 H s + 23 0.399637 4 H s 20 -0.338540 3 H s + 21 -0.327121 3 H s 7 -0.241674 1 O py + 17 0.174027 2 C px - Vector 17 Occ=0.000000D+00 E= 8.416775D-01 Symmetry=a1 - MO Center= 6.3D-18, 2.6D-17, -3.2D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.416723D-01 Symmetry=a1 + MO Center= -6.1D-18, 3.1D-17, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.072712 2 C pz 19 1.025576 2 C pz - 13 -0.505226 2 C s 5 -0.389553 1 O pz - 12 0.315297 2 C s 21 0.280751 3 H s - 23 0.280751 4 H s 25 0.280751 5 H s - 2 -0.271931 1 O s 8 -0.253152 1 O pz + 16 1.072712 2 C pz 19 1.025568 2 C pz + 13 0.505219 2 C s 5 -0.389547 1 O pz + 12 -0.315281 2 C s 21 -0.280743 3 H s + 23 -0.280743 4 H s 25 -0.280743 5 H s + 2 0.271935 1 O s 8 -0.253141 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.19534009 + x = 0.00000000 y = 0.00000000 z = -0.19532635 moments of inertia (a.u.) ------------------ - 69.563641045280 0.000000000000 0.000000000000 - 0.000000000000 69.563641045280 0.000000000000 - 0.000000000000 0.000000000000 11.025381436145 + 69.563858594480 0.000000000000 0.000000000000 + 0.000000000000 69.563858594480 0.000000000000 + 0.000000000000 0.000000000000 11.025451370375 Mulliken analysis of the total density -------------------------------------- @@ -3218,14 +3229,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.172857 0.000000 -0.688780 + 1 0 0 1 2.172872 0.000000 0.688906 - 2 2 0 0 -11.834753 0.000000 5.469889 + 2 2 0 0 -11.834724 0.000000 5.469924 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.834753 0.000000 5.469889 + 2 0 2 0 -11.834724 0.000000 5.469924 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.656965 0.000000 30.491192 + 2 0 0 2 -15.656944 0.000000 30.491088 Parallel integral file used 4 records with 0 large values @@ -3244,23 +3255,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.572282 0.000000 0.000000 0.000411 - 2 c 0.000000 0.000000 -1.115326 0.000000 0.000000 -0.005393 - 3 h 1.350295 1.350295 -1.887057 -0.000245 -0.000245 0.001661 - 4 h -1.844537 0.494242 -1.887057 0.000335 -0.000090 0.001661 - 5 h 0.494242 -1.844537 -1.887057 -0.000090 0.000335 0.001661 + 1 o 0.000000 0.000000 -1.572272 0.000000 0.000000 -0.000412 + 2 c 0.000000 0.000000 1.115351 0.000000 0.000000 0.005404 + 3 h 1.350299 1.350299 1.887045 -0.000245 -0.000245 -0.001664 + 4 h 0.494244 -1.844543 1.887045 -0.000090 0.000335 -0.001664 + 5 h -1.844543 0.494244 1.887045 0.000335 -0.000090 -0.001664 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.04 | ---------------------------------------- - | WALL | 0.01 | 0.05 | + | WALL | 0.01 | 0.04 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -23.04630877 9.0D-06 0.00094 0.00078 0.00691 0.01883 6.5 +@ 3 -23.04630863 9.2D-06 0.00095 0.00078 0.00692 0.01886 6.4 @@ -3272,16 +3283,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.42222 0.00041 - 2 Stretch 2 3 1.08992 -0.00094 - 3 Stretch 2 4 1.08992 -0.00094 - 4 Stretch 2 5 1.08992 -0.00094 - 5 Bend 1 2 3 112.00516 -0.00070 - 6 Bend 1 2 4 112.00516 -0.00070 - 7 Bend 1 2 5 112.00516 -0.00070 - 8 Bend 3 2 4 106.82270 0.00077 - 9 Bend 3 2 5 106.82270 0.00077 - 10 Bend 4 2 5 106.82270 0.00077 + 1 Stretch 1 2 1.42223 0.00041 + 2 Stretch 2 3 1.08992 -0.00095 + 3 Stretch 2 4 1.08992 -0.00095 + 4 Stretch 2 5 1.08992 -0.00095 + 5 Bend 1 2 3 112.00416 -0.00070 + 6 Bend 1 2 4 112.00416 -0.00070 + 7 Bend 1 2 5 112.00416 -0.00070 + 8 Bend 3 2 4 106.82379 0.00077 + 9 Bend 3 2 5 106.82379 0.00077 + 10 Bend 4 2 5 106.82379 0.00077 Restricting overall step due to uphill motion. alpha= 0.50 @@ -3308,11 +3319,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.57510711 1.720 - 2 0.00000000 0.00000000 -1.10902428 2.000 - 3 1.34917065 1.34917065 -1.89009895 1.300 - 4 -1.84300138 0.49383073 -1.89009895 1.300 - 5 0.49383073 -1.84300138 -1.89009895 1.300 + 1 0.00000000 0.00000000 -1.57510208 1.720 + 2 0.00000000 0.00000000 1.10903664 2.000 + 3 1.34917283 1.34917283 1.89009315 1.300 + 4 0.49383153 -1.84300436 1.89009315 1.300 + 5 -1.84300436 0.49383153 1.89009315 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -3341,8 +3352,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -3364,7 +3375,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 14 - Forming initial guess at 6.6s + Forming initial guess at 6.4s Loading old vectors from job with title : @@ -3387,7 +3398,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 e 17 a1 - Starting SCF solution at 6.6s + Starting SCF solution at 6.4s @@ -3404,9 +3415,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 @@ -3415,37 +3426,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.9005474192 1.86D-01 9.77D-02 2.2 - 2 -22.9065373319 1.11D-02 4.41D-03 2.2 - 3 -22.9065570672 4.53D-05 1.59D-05 2.2 + 1 -22.9005468454 1.86D-01 9.77D-02 1.9 + 2 -22.9065370016 1.11D-02 5.40D-03 1.9 + 3 -22.9065567381 4.53D-05 1.94D-05 1.9 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0414767484 1.60D-01 8.17D-02 2.3 - 2 -23.0460944135 2.87D-02 1.63D-02 2.3 - 3 -23.0463202439 5.30D-03 2.91D-03 2.3 - 4 -23.0463331850 9.46D-04 5.04D-04 2.4 - 5 -23.0463346257 1.70D-04 9.06D-05 2.4 - 6 -23.0463348517 3.09D-05 1.72D-05 2.4 + 1 -23.0414766671 1.60D-01 8.17D-02 2.0 + 2 -23.0460943799 2.87D-02 1.63D-02 2.0 + 3 -23.0463202107 5.30D-03 2.91D-03 2.0 + 4 -23.0463331536 9.46D-04 5.04D-04 2.1 + 5 -23.0463345927 1.70D-04 9.06D-05 2.1 + 6 -23.0463348172 3.09D-05 1.72D-05 2.1 COSMO solvation results ----------------------- - gas phase energy = -22.9065570672 - sol phase energy = -23.0463348517 - (electrostatic) solvation energy = 0.1397777845 ( 87.71 kcal/mol) + gas phase energy = -22.9065567381 + sol phase energy = -23.0463348172 + (electrostatic) solvation energy = 0.1397780791 ( 87.71 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.046334851726 - One-electron energy = -84.460025416490 - Two-electron energy = 37.877287743493 - Nuclear repulsion energy = 20.219966440907 + Total SCF energy = -23.046334817195 + One-electron energy = -84.460020442206 + Two-electron energy = 37.877287232536 + Nuclear repulsion energy = 20.219961111275 - Time for solution = 0.3s + Time for solution = 0.2s @@ -3488,169 +3499,169 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 1 Occ=2.000000D+00 E=-1.205420D+00 Symmetry=a1 - MO Center= -2.2D-19, -8.7D-19, 4.9D-01, r^2= 6.7D-01 + Vector 1 Occ=2.000000D+00 E=-1.205418D+00 Symmetry=a1 + MO Center= -8.7D-19, -5.4D-19, -4.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.457017 1 O s 1 -0.394823 1 O s - 12 -0.230090 2 C s + 2 0.457018 1 O s 1 -0.394823 1 O s + 12 -0.230089 2 C s - Vector 2 Occ=2.000000D+00 E=-8.667700D-01 Symmetry=a1 - MO Center= 2.2D-18, 2.1D-17, -5.9D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-8.667702D-01 Symmetry=a1 + MO Center= 1.6D-17, 7.4D-17, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.426588 2 C s 2 0.279615 1 O s - 13 -0.193560 2 C s 1 -0.187581 1 O s + 12 0.426588 2 C s 2 0.279617 1 O s + 13 -0.193559 2 C s 1 -0.187582 1 O s 20 -0.150680 3 H s 22 -0.150680 4 H s 24 -0.150680 5 H s - Vector 3 Occ=2.000000D+00 E=-5.638279D-01 Symmetry=e - MO Center= -1.8D-01, 3.9D-02, -5.2D-01, r^2= 1.5D+00 + Vector 3 Occ=2.000000D+00 E=-5.638289D-01 Symmetry=e + MO Center= 1.8D-01, 3.5D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.393339 2 C px 22 0.253243 4 H s - 3 -0.205071 1 O px 17 -0.199602 2 C px - 23 0.188222 4 H s + 15 0.362636 2 C py 20 -0.242071 3 H s + 14 0.191646 2 C px 4 -0.189060 1 O py + 22 0.185707 4 H s 18 -0.184021 2 C py + 21 -0.179917 3 H s - Vector 4 Occ=2.000000D+00 E=-5.638279D-01 Symmetry=e - MO Center= 1.8D-01, -3.9D-02, -5.2D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-5.638289D-01 Symmetry=e + MO Center= -1.8D-01, -3.5D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.393339 2 C py 20 -0.222557 3 H s - 24 0.216074 5 H s 4 -0.205071 1 O py - 18 -0.199602 2 C py 21 -0.165414 3 H s - 25 0.160596 5 H s + 14 0.362636 2 C px 24 0.246978 5 H s + 15 -0.191646 2 C py 3 -0.189060 1 O px + 17 -0.184021 2 C px 25 0.183564 5 H s + 22 -0.172301 4 H s - Vector 5 Occ=2.000000D+00 E=-4.733350D-01 Symmetry=a1 - MO Center= 4.8D-18, 1.2D-17, 4.9D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-4.733328D-01 Symmetry=a1 + MO Center= 6.9D-18, 6.5D-18, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450685 1 O pz 16 0.371522 2 C pz - 8 0.355677 1 O pz 2 0.207383 1 O s + 8 0.355677 1 O pz 2 -0.207382 1 O s - Vector 6 Occ=2.000000D+00 E=-3.397721D-01 Symmetry=e - MO Center= 6.8D-02, -6.5D-03, 5.3D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-3.397720D-01 Symmetry=e + MO Center= -3.1D-02, 6.1D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.509814 1 O py 7 0.445026 1 O py - 21 -0.240255 3 H s 25 0.218051 5 H s - 3 0.183511 1 O px 6 0.160190 1 O px - 10 0.160192 1 O py + 3 0.535048 1 O px 6 0.467053 1 O px + 25 0.242424 5 H s 21 -0.215034 3 H s + 9 0.168122 1 O px 14 0.151984 2 C px - Vector 7 Occ=2.000000D+00 E=-3.397721D-01 Symmetry=e - MO Center= -6.8D-02, 6.5D-03, 5.3D-01, r^2= 1.5D+00 + Vector 7 Occ=2.000000D+00 E=-3.397720D-01 Symmetry=e + MO Center= 3.1D-02, -6.1D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.509814 1 O px 6 0.445026 1 O px - 23 0.264603 4 H s 4 -0.183511 1 O py - 22 0.161286 4 H s 7 -0.160190 1 O py - 9 0.160192 1 O px 25 -0.151530 5 H s + 4 0.535048 1 O py 7 0.467053 1 O py + 23 0.264114 4 H s 10 0.168122 1 O py + 22 0.160988 4 H s 21 -0.155777 3 H s + 15 0.151984 2 C py - Vector 8 Occ=0.000000D+00 E= 1.953347D-01 Symmetry=a1 - MO Center= -2.3D-17, 1.4D-17, 2.1D+00, r^2= 4.1D+00 + Vector 8 Occ=0.000000D+00 E= 1.953346D-01 Symmetry=a1 + MO Center= -3.1D-17, -4.2D-17, -2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.417024 1 O pz 13 0.670702 2 C s - 2 -0.531514 1 O s 19 0.320771 2 C pz - 21 0.153611 3 H s 23 0.153611 4 H s - 25 0.153611 5 H s + 11 1.417025 1 O pz 13 -0.670686 2 C s + 2 0.531513 1 O s 19 0.320776 2 C pz + 21 -0.153618 3 H s 23 -0.153618 4 H s + 25 -0.153618 5 H s - Vector 9 Occ=0.000000D+00 E= 2.187008D-01 Symmetry=e - MO Center= 7.0D-02, -5.7D-02, 9.5D-01, r^2= 6.0D+00 + Vector 9 Occ=0.000000D+00 E= 2.187011D-01 Symmetry=e + MO Center= -5.9D-03, 9.0D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.228198 1 O py 18 -0.603083 2 C py - 25 -0.348329 5 H s 7 -0.337198 1 O py - 21 0.272272 3 H s 4 -0.159078 1 O py + 9 1.150956 1 O px 17 -0.565154 2 C px + 10 0.433537 1 O py 21 0.333677 3 H s + 6 -0.315994 1 O px 25 -0.297679 5 H s + 18 -0.212880 2 C py - Vector 10 Occ=0.000000D+00 E= 2.187008D-01 Symmetry=e - MO Center= -7.0D-02, 5.7D-02, 9.5D-01, r^2= 6.0D+00 + Vector 10 Occ=0.000000D+00 E= 2.187011D-01 Symmetry=e + MO Center= 5.9D-03, -9.0D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.228198 1 O px 17 -0.603083 2 C px - 23 -0.358304 4 H s 6 -0.337198 1 O px - 21 0.245020 3 H s 3 -0.159078 1 O px + 10 1.150956 1 O py 18 -0.565154 2 C py + 9 -0.433537 1 O px 23 -0.364514 4 H s + 7 -0.315994 1 O py 17 0.212880 2 C px + 25 0.213433 5 H s 21 0.151081 3 H s - Vector 11 Occ=0.000000D+00 E= 2.851855D-01 Symmetry=a1 - MO Center= 3.1D-16, -1.1D-15, -8.6D-01, r^2= 3.7D+00 + Vector 11 Occ=0.000000D+00 E= 2.851857D-01 Symmetry=a1 + MO Center= -1.1D-16, -1.1D-16, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.562470 2 C s 21 -1.512846 3 H s - 23 -1.512846 4 H s 25 -1.512846 5 H s - 19 -1.198393 2 C pz 2 0.309403 1 O s - 12 -0.257292 2 C s 11 -0.210137 1 O pz - 16 0.202817 2 C pz + 13 2.562465 2 C s 21 -1.512837 3 H s + 23 -1.512837 4 H s 25 -1.512837 5 H s + 19 1.198377 2 C pz 2 0.309399 1 O s + 12 -0.257292 2 C s 11 0.210123 1 O pz + 16 -0.202817 2 C pz Vector 12 Occ=0.000000D+00 E= 3.566062D-01 Symmetry=e - MO Center= 1.6D-02, 3.1D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= -2.4D-01, 1.9D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.888398 3 H s 23 -1.572688 4 H s - 17 -1.458857 2 C px 18 -0.648857 2 C py - 6 0.356841 1 O px 25 -0.315710 5 H s - 14 0.296227 2 C px 9 -0.272151 1 O px - 7 0.158712 1 O py + 25 1.983380 5 H s 17 1.593447 2 C px + 21 -1.336974 3 H s 23 -0.646406 4 H s + 6 -0.389757 1 O px 14 -0.323552 2 C px + 9 0.297259 1 O px 3 -0.159729 1 O px Vector 13 Occ=0.000000D+00 E= 3.566062D-01 Symmetry=e - MO Center= -1.6D-02, -3.1D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= 2.4D-01, -1.9D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.998259 5 H s 18 1.458857 2 C py - 23 -1.272542 4 H s 21 -0.725717 3 H s - 17 -0.648857 2 C px 7 -0.356841 1 O py - 15 -0.296227 2 C py 10 0.272151 1 O py - 6 0.158712 1 O px + 23 1.917008 4 H s 18 1.593447 2 C py + 21 -1.518308 3 H s 25 -0.398700 5 H s + 7 -0.389757 1 O py 15 -0.323552 2 C py + 10 0.297259 1 O py 4 -0.159729 1 O py - Vector 14 Occ=0.000000D+00 E= 3.953085D-01 Symmetry=a1 - MO Center= 8.2D-16, 8.3D-17, -4.2D-01, r^2= 3.5D+00 + Vector 14 Occ=0.000000D+00 E= 3.953087D-01 Symmetry=a1 + MO Center= 2.4D-16, -2.4D-16, 4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.601499 2 C s 19 1.119850 2 C pz - 2 -1.062378 1 O s 8 0.808752 1 O pz - 21 -0.575442 3 H s 23 -0.575442 4 H s - 25 -0.575442 5 H s 11 -0.571087 1 O pz - 5 0.288597 1 O pz 12 -0.226325 2 C s + 13 1.601526 2 C s 19 -1.119836 2 C pz + 2 -1.062368 1 O s 8 -0.808752 1 O pz + 21 -0.575465 3 H s 23 -0.575465 4 H s + 25 -0.575465 5 H s 11 0.571092 1 O pz + 5 -0.288599 1 O pz 12 -0.226331 2 C s - Vector 15 Occ=0.000000D+00 E= 8.055378D-01 Symmetry=e - MO Center= 5.9D-02, -2.2D-01, -4.8D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.055362D-01 Symmetry=e + MO Center= 7.2D-02, -2.2D-01, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.855427 2 C px 14 0.796125 2 C px - 18 0.497350 2 C py 9 -0.434906 1 O px - 20 -0.381791 3 H s 22 0.381749 4 H s - 21 -0.367268 3 H s 23 0.367228 4 H s - 6 -0.234427 1 O px 15 0.213402 2 C py + 17 1.868693 2 C px 14 0.801815 2 C px + 18 0.444929 2 C py 9 -0.438013 1 O px + 24 0.387802 5 H s 20 -0.375436 3 H s + 25 0.373054 5 H s 21 -0.361159 3 H s + 6 -0.236103 1 O px 15 0.190909 2 C py - Vector 16 Occ=0.000000D+00 E= 8.055378D-01 Symmetry=e - MO Center= -5.9D-02, 2.2D-01, -4.8D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.055362D-01 Symmetry=e + MO Center= -7.2D-02, 2.2D-01, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.855427 2 C py 15 0.796125 2 C py - 17 -0.497350 2 C px 24 0.440830 5 H s - 10 -0.434906 1 O py 25 0.424062 5 H s - 7 -0.234427 1 O py 20 -0.220379 3 H s - 22 -0.220451 4 H s 14 -0.213402 2 C px + 18 1.868693 2 C py 15 0.801815 2 C py + 17 -0.444929 2 C px 22 0.440656 4 H s + 10 -0.438013 1 O py 23 0.423898 4 H s + 7 -0.236103 1 O py 20 -0.231037 3 H s + 21 -0.222251 3 H s 24 -0.209619 5 H s - Vector 17 Occ=0.000000D+00 E= 8.429282D-01 Symmetry=a1 - MO Center= 2.0D-18, 6.9D-18, -3.1D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.429255D-01 Symmetry=a1 + MO Center= 1.1D-17, 3.1D-17, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.072604 2 C pz 19 1.027702 2 C pz - 13 -0.506624 2 C s 5 -0.390956 1 O pz - 12 0.319517 2 C s 21 0.282628 3 H s - 23 0.282628 4 H s 25 0.282628 5 H s - 2 -0.271164 1 O s 8 -0.255679 1 O pz + 16 1.072604 2 C pz 19 1.027698 2 C pz + 13 0.506620 2 C s 5 -0.390953 1 O pz + 12 -0.319508 2 C s 21 -0.282624 3 H s + 23 -0.282624 4 H s 25 -0.282624 5 H s + 2 0.271166 1 O s 8 -0.255673 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.19893809 + x = 0.00000000 y = 0.00000000 z = -0.19893128 moments of inertia (a.u.) ------------------ - 69.519194671167 0.000000000000 0.000000000000 - 0.000000000000 69.519194671167 0.000000000000 - 0.000000000000 0.000000000000 11.007029890433 + 69.519305746321 0.000000000000 0.000000000000 + 0.000000000000 69.519305746321 0.000000000000 + 0.000000000000 0.000000000000 11.007065500045 Mulliken analysis of the total density -------------------------------------- @@ -3672,20 +3683,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.169168 0.000000 -0.655751 + 1 0 0 1 2.169176 0.000000 0.655814 - 2 2 0 0 -11.842257 0.000000 5.460784 + 2 2 0 0 -11.842243 0.000000 5.460802 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.842257 0.000000 5.460784 + 2 0 2 0 -11.842243 0.000000 5.460802 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.662627 0.000000 30.522936 + 2 0 0 2 -15.662617 0.000000 30.522885 Parallel integral file used 4 records with 0 large values Line search: - step= 0.50 grad=-9.3D-05 hess= 8.1D-05 energy= -23.046335 mode=downhill + step= 0.50 grad=-9.3D-05 hess= 8.2D-05 energy= -23.046335 mode=downhill new step= 0.57 predicted energy= -23.046335 -------- @@ -3700,11 +3711,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.83372012 - 2 c 6.0000 0.00000000 0.00000000 -0.58640245 - 3 h 1.0000 0.71386585 0.71386585 -1.00042311 - 4 h 1.0000 -0.97515889 0.26129304 -1.00042311 - 5 h 1.0000 0.26129304 -0.97515889 -1.00042311 + 1 o 8.0000 0.00000000 0.00000000 -0.83371861 + 2 c 6.0000 0.00000000 0.00000000 0.58640634 + 3 h 1.0000 0.71386653 0.71386653 1.00042131 + 4 h 1.0000 0.26129329 -0.97515982 1.00042131 + 5 h 1.0000 -0.97515982 0.26129329 1.00042131 Atomic Mass ----------- @@ -3714,13 +3725,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5896062134 + Effective nuclear repulsion energy (a.u.) 33.5895924717 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.2836042750 + 0.0000000000 0.0000000000 -0.2835475258 Symmetry information -------------------- @@ -3758,11 +3769,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.57550257 1.720 - 2 0.00000000 0.00000000 -1.10813994 2.000 - 3 1.34901085 1.34901085 -1.89052555 1.300 - 4 -1.84278309 0.49377224 -1.89052555 1.300 - 5 0.49377224 -1.84278309 -1.89052555 1.300 + 1 0.00000000 0.00000000 -1.57549972 1.720 + 2 0.00000000 0.00000000 1.10814730 2.000 + 3 1.34901214 1.34901214 1.89052214 1.300 + 4 0.49377271 -1.84278485 1.89052214 1.300 + 5 -1.84278485 0.49377271 1.89052214 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -3791,8 +3802,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -3814,7 +3825,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 14 - Forming initial guess at 7.4s + Forming initial guess at 7.2s Loading old vectors from job with title : @@ -3837,7 +3848,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 e 17 a1 - Starting SCF solution at 7.4s + Starting SCF solution at 7.2s @@ -3854,9 +3865,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 @@ -3865,37 +3876,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.9006647712 1.85D-01 9.87D-02 2.5 - 2 -22.9065610289 1.09D-02 4.45D-03 2.5 - 3 -22.9065802993 4.44D-05 1.58D-05 2.5 + 1 -22.9006644829 1.85D-01 9.87D-02 2.2 + 2 -22.9065608355 1.09D-02 5.40D-03 2.2 + 3 -22.9065801065 4.44D-05 1.92D-05 2.2 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0414789282 1.60D-01 8.16D-02 2.6 - 2 -23.0460953933 2.87D-02 1.63D-02 2.6 - 3 -23.0463214747 5.30D-03 2.91D-03 2.6 - 4 -23.0463344601 9.47D-04 5.04D-04 2.7 - 5 -23.0463359065 1.71D-04 9.07D-05 2.7 - 6 -23.0463361265 3.09D-05 1.72D-05 2.7 + 1 -23.0414788876 1.60D-01 8.16D-02 2.2 + 2 -23.0460953774 2.87D-02 1.63D-02 2.3 + 3 -23.0463214590 5.30D-03 2.91D-03 2.3 + 4 -23.0463344457 9.47D-04 5.04D-04 2.3 + 5 -23.0463358918 1.71D-04 9.07D-05 2.4 + 6 -23.0463361095 3.09D-05 1.72D-05 2.4 COSMO solvation results ----------------------- - gas phase energy = -22.9065802993 - sol phase energy = -23.0463361265 - (electrostatic) solvation energy = 0.1397558272 ( 87.70 kcal/mol) + gas phase energy = -22.9065801065 + sol phase energy = -23.0463361095 + (electrostatic) solvation energy = 0.1397560030 ( 87.70 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.046336126507 - One-electron energy = -84.460046419617 - Two-electron energy = 37.877169841050 - Nuclear repulsion energy = 20.220187216719 + Total SCF energy = -23.046336109460 + One-electron energy = -84.460042156465 + Two-electron energy = 37.877168934078 + Nuclear repulsion energy = 20.220183362171 - Time for solution = 0.3s + Time for solution = 0.2s @@ -3938,172 +3949,168 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 1 Occ=2.000000D+00 E=-1.205535D+00 Symmetry=a1 - MO Center= 3.3D-18, 1.3D-18, 4.9D-01, r^2= 6.7D-01 + Vector 1 Occ=2.000000D+00 E=-1.205534D+00 Symmetry=a1 + MO Center= 8.7D-19, 6.5D-19, -4.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456984 1 O s 1 -0.394839 1 O s 12 -0.230104 2 C s - Vector 2 Occ=2.000000D+00 E=-8.667644D-01 Symmetry=a1 - MO Center= 1.5D-17, 1.0D-17, -5.9D-01, r^2= 1.4D+00 + Vector 2 Occ=2.000000D+00 E=-8.667645D-01 Symmetry=a1 + MO Center= -2.1D-17, -1.1D-17, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.426534 2 C s 2 0.279507 1 O s - 13 -0.193653 2 C s 1 -0.187514 1 O s + 12 0.426534 2 C s 2 0.279508 1 O s + 13 -0.193652 2 C s 1 -0.187515 1 O s 20 -0.150676 3 H s 22 -0.150676 4 H s 24 -0.150676 5 H s - Vector 3 Occ=2.000000D+00 E=-5.637524D-01 Symmetry=e - MO Center= 1.9D-01, 1.9D-03, -5.2D-01, r^2= 1.5D+00 + Vector 3 Occ=2.000000D+00 E=-5.637530D-01 Symmetry=e + MO Center= 1.5D-01, -1.1D-01, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.378092 2 C py 20 -0.234440 3 H s - 24 0.200136 5 H s 4 -0.197347 1 O py - 18 -0.191918 2 C py 21 -0.174315 3 H s - 14 0.158822 2 C px + 15 0.408687 2 C py 22 0.238339 4 H s + 4 -0.213314 1 O py 18 -0.207447 2 C py + 20 -0.193283 3 H s 23 0.177213 4 H s - Vector 4 Occ=2.000000D+00 E=-5.637524D-01 Symmetry=e - MO Center= -1.9D-01, -1.9D-03, -5.2D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-5.637530D-01 Symmetry=e + MO Center= -1.5D-01, 1.1D-01, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.378092 2 C px 22 0.250902 4 H s - 3 -0.197347 1 O px 17 -0.191918 2 C px - 23 0.186555 4 H s 15 -0.158822 2 C py - 24 -0.155159 5 H s + 14 0.408687 2 C px 24 0.249197 5 H s + 3 -0.213314 1 O px 17 -0.207447 2 C px + 25 0.185287 5 H s 20 -0.163618 3 H s - Vector 5 Occ=2.000000D+00 E=-4.734892D-01 Symmetry=a1 - MO Center= 1.1D-17, 1.0D-17, 4.9D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-4.734879D-01 Symmetry=a1 + MO Center= 5.2D-18, -8.7D-19, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450701 1 O pz 16 0.371516 2 C pz - 8 0.355619 1 O pz 2 0.207499 1 O s + 8 0.355620 1 O pz 2 -0.207498 1 O s Vector 6 Occ=2.000000D+00 E=-3.397798D-01 Symmetry=e - MO Center= -6.9D-02, 6.5D-03, 5.3D-01, r^2= 1.5D+00 + MO Center= -3.7D-02, 5.8D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.509739 1 O px 6 0.444983 1 O px - 23 0.264796 4 H s 4 -0.183484 1 O py - 22 0.161401 4 H s 7 -0.160174 1 O py - 9 0.160111 1 O px 25 -0.151641 5 H s + 3 0.538316 1 O px 6 0.469929 1 O px + 25 0.247301 5 H s 21 -0.207847 3 H s + 9 0.169088 1 O px 14 0.152994 2 C px + 24 0.150738 5 H s Vector 7 Occ=2.000000D+00 E=-3.397798D-01 Symmetry=e - MO Center= 6.9D-02, -6.5D-03, 5.3D-01, r^2= 1.5D+00 + MO Center= 3.7D-02, -5.8D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.509739 1 O py 7 0.444983 1 O py - 21 -0.240430 3 H s 25 0.218210 5 H s - 3 0.183484 1 O px 6 0.160174 1 O px - 10 0.160111 1 O py + 4 0.538316 1 O py 7 0.469929 1 O py + 23 0.262780 4 H s 10 0.169088 1 O py + 21 -0.165559 3 H s 22 0.160172 4 H s + 15 0.152994 2 C py Vector 8 Occ=0.000000D+00 E= 1.953434D-01 Symmetry=a1 - MO Center= 2.6D-17, 3.1D-17, 2.1D+00, r^2= 4.1D+00 + MO Center= -2.0D-16, 1.2D-17, -2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.416965 1 O pz 13 0.671841 2 C s - 2 -0.531570 1 O s 19 0.320387 2 C pz - 21 0.153078 3 H s 23 0.153078 4 H s - 25 0.153078 5 H s + 11 1.416965 1 O pz 13 -0.671832 2 C s + 2 0.531570 1 O s 19 0.320390 2 C pz + 21 -0.153083 3 H s 23 -0.153083 4 H s + 25 -0.153083 5 H s - Vector 9 Occ=0.000000D+00 E= 2.186850D-01 Symmetry=e - MO Center= 9.0D-02, 1.7D-03, 9.5D-01, r^2= 6.0D+00 + Vector 9 Occ=0.000000D+00 E= 2.186851D-01 Symmetry=e + MO Center= 7.3D-02, -5.3D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.131953 1 O py 18 -0.555868 2 C py - 9 0.481135 1 O px 21 0.339714 3 H s - 7 -0.310627 1 O py 25 -0.288555 5 H s - 17 -0.236271 2 C px + 10 1.226154 1 O py 18 -0.602126 2 C py + 23 -0.345288 4 H s 7 -0.336479 1 O py + 21 0.278595 3 H s 4 -0.158737 1 O py - Vector 10 Occ=0.000000D+00 E= 2.186850D-01 Symmetry=e - MO Center= -9.0D-02, -1.7D-03, 9.5D-01, r^2= 6.0D+00 + Vector 10 Occ=0.000000D+00 E= 2.186851D-01 Symmetry=e + MO Center= -7.3D-02, 5.3D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.131953 1 O px 17 -0.555868 2 C px - 10 -0.481135 1 O py 23 -0.362731 4 H s - 6 -0.310627 1 O px 18 0.236271 2 C py - 25 0.225670 5 H s + 9 1.226154 1 O px 17 -0.602126 2 C px + 25 -0.360199 5 H s 6 -0.336479 1 O px + 21 0.237857 3 H s 3 -0.158737 1 O px - Vector 11 Occ=0.000000D+00 E= 2.851708D-01 Symmetry=a1 - MO Center= 1.3D-15, 1.4D-15, -8.6D-01, r^2= 3.7D+00 + Vector 11 Occ=0.000000D+00 E= 2.851709D-01 Symmetry=a1 + MO Center= -2.2D-16, 2.5D-16, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.562817 2 C s 21 -1.513450 3 H s - 23 -1.513450 4 H s 25 -1.513450 5 H s - 19 -1.199513 2 C pz 2 0.309672 1 O s - 12 -0.257335 2 C s 11 -0.211111 1 O pz - 16 0.202829 2 C pz + 13 2.562814 2 C s 21 -1.513446 3 H s + 23 -1.513446 4 H s 25 -1.513446 5 H s + 19 1.199504 2 C pz 2 0.309670 1 O s + 12 -0.257335 2 C s 11 0.211104 1 O pz + 16 -0.202829 2 C pz Vector 12 Occ=0.000000D+00 E= 3.566050D-01 Symmetry=e - MO Center= 2.9D-01, 9.8D-02, -8.1D-01, r^2= 3.4D+00 + MO Center= -3.0D-01, -5.4D-02, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.968523 3 H s 25 -1.384974 5 H s - 18 -1.356713 2 C py 17 -0.840303 2 C px - 23 -0.583549 4 H s 7 0.332163 1 O py - 15 0.275746 2 C py 10 -0.253060 1 O py - 6 0.205731 1 O px 14 0.170788 2 C px + 25 1.973850 5 H s 17 1.414890 2 C px + 23 -1.367504 4 H s 18 -0.738163 2 C py + 21 -0.606346 3 H s 6 -0.346404 1 O px + 14 -0.287568 2 C px 9 0.263912 1 O px + 7 0.180722 1 O py 15 0.150028 2 C py Vector 13 Occ=0.000000D+00 E= 3.566050D-01 Symmetry=e - MO Center= -2.9D-01, -9.8D-02, -8.1D-01, r^2= 3.4D+00 + MO Center= 3.0D-01, 5.4D-02, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.936142 4 H s 25 -1.473439 5 H s - 17 1.356713 2 C px 18 -0.840303 2 C py - 21 -0.462703 3 H s 6 -0.332163 1 O px - 14 -0.275746 2 C px 9 0.253060 1 O px - 7 0.205731 1 O py 15 0.170788 2 C py + 21 1.929132 3 H s 23 -1.489677 4 H s + 18 -1.414890 2 C py 17 -0.738163 2 C px + 25 -0.439455 5 H s 7 0.346404 1 O py + 15 0.287568 2 C py 10 -0.263912 1 O py + 6 0.180722 1 O px 14 0.150028 2 C px - Vector 14 Occ=0.000000D+00 E= 3.952895D-01 Symmetry=a1 - MO Center= -2.5D-16, 6.8D-16, -4.2D-01, r^2= 3.5D+00 + Vector 14 Occ=0.000000D+00 E= 3.952896D-01 Symmetry=a1 + MO Center= -4.8D-16, -1.2D-17, 4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.599436 2 C s 19 1.120815 2 C pz - 2 -1.063076 1 O s 8 0.808740 1 O pz - 21 -0.573749 3 H s 23 -0.573749 4 H s - 25 -0.573749 5 H s 11 -0.570724 1 O pz - 5 0.288463 1 O pz 12 -0.225910 2 C s + 13 1.599452 2 C s 19 -1.120807 2 C pz + 2 -1.063070 1 O s 8 -0.808740 1 O pz + 21 -0.573763 3 H s 23 -0.573763 4 H s + 25 -0.573763 5 H s 11 0.570727 1 O pz + 5 -0.288464 1 O pz 12 -0.225913 2 C s - Vector 15 Occ=0.000000D+00 E= 8.056553D-01 Symmetry=e - MO Center= 2.2D-01, 5.2D-02, -4.8D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.056543D-01 Symmetry=e + MO Center= 2.3D-01, 2.4D-02, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.678287 2 C px 18 -0.934171 2 C py - 14 0.720263 2 C px 22 0.427566 4 H s - 23 0.411043 4 H s 15 -0.400914 2 C py - 9 -0.393578 1 O px 24 -0.306801 5 H s - 25 -0.294944 5 H s 10 0.219074 1 O py + 17 1.732925 2 C px 18 -0.828430 2 C py + 14 0.743711 2 C px 24 0.433398 5 H s + 25 0.416651 5 H s 9 -0.406390 1 O px + 15 -0.355533 2 C py 22 -0.286604 4 H s + 23 -0.275529 4 H s 6 -0.218972 1 O px - Vector 16 Occ=0.000000D+00 E= 8.056553D-01 Symmetry=e - MO Center= -2.2D-01, -5.2D-02, -4.8D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.056543D-01 Symmetry=e + MO Center= -2.3D-01, -2.4D-02, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.678287 2 C py 17 0.934171 2 C px - 15 0.720263 2 C py 20 -0.423987 3 H s - 21 -0.407602 3 H s 14 0.400914 2 C px - 10 -0.393578 1 O py 24 0.316580 5 H s - 25 0.304346 5 H s 9 -0.219074 1 O px + 18 1.732925 2 C py 17 0.828430 2 C px + 15 0.743711 2 C py 20 -0.415693 3 H s + 10 -0.406390 1 O py 21 -0.399631 3 H s + 14 0.355533 2 C px 22 0.334974 4 H s + 23 0.322031 4 H s 7 -0.218972 1 O py - Vector 17 Occ=0.000000D+00 E= 8.431054D-01 Symmetry=a1 - MO Center= -1.7D-17, 4.3D-17, -3.1D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.431037D-01 Symmetry=a1 + MO Center= 2.8D-17, 2.4D-17, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.072590 2 C pz 19 1.028003 2 C pz - 13 -0.506817 2 C s 5 -0.391153 1 O pz - 12 0.320109 2 C s 21 0.282891 3 H s - 23 0.282891 4 H s 25 0.282891 5 H s - 2 -0.271057 1 O s 8 -0.256033 1 O pz + 16 1.072590 2 C pz 19 1.028001 2 C pz + 13 0.506815 2 C s 5 -0.391152 1 O pz + 12 -0.320104 2 C s 21 -0.282888 3 H s + 23 -0.282888 4 H s 25 -0.282888 5 H s + 2 0.271059 1 O s 8 -0.256030 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.19944255 + x = 0.00000000 y = 0.00000000 z = -0.19943856 moments of inertia (a.u.) ------------------ - 69.512933862461 0.000000000000 0.000000000000 - 0.000000000000 69.512933862461 0.000000000000 - 0.000000000000 0.000000000000 11.004422643228 + 69.513006880460 0.000000000000 0.000000000000 + 0.000000000000 69.513006880460 0.000000000000 + 0.000000000000 0.000000000000 11.004443719514 Mulliken analysis of the total density -------------------------------------- @@ -4125,14 +4132,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.168634 0.000000 -0.651121 + 1 0 0 1 2.168638 0.000000 0.651157 - 2 2 0 0 -11.843323 0.000000 5.459491 + 2 2 0 0 -11.843314 0.000000 5.459501 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.843323 0.000000 5.459491 + 2 0 2 0 -11.843314 0.000000 5.459501 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.663437 0.000000 30.527407 + 2 0 0 2 -15.663431 0.000000 30.527380 Parallel integral file used 4 records with 0 large values @@ -4151,23 +4158,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.575503 0.000000 0.000000 0.000175 - 2 c 0.000000 0.000000 -1.108140 0.000000 0.000000 -0.002314 - 3 h 1.349011 1.349011 -1.890526 -0.000100 -0.000100 0.000713 - 4 h -1.842783 0.493772 -1.890526 0.000137 -0.000037 0.000713 - 5 h 0.493772 -1.842783 -1.890526 -0.000037 0.000137 0.000713 + 1 o 0.000000 0.000000 -1.575500 0.000000 0.000000 -0.000175 + 2 c 0.000000 0.000000 1.108147 0.000000 0.000000 0.002317 + 3 h 1.349012 1.349012 1.890522 -0.000101 -0.000101 -0.000714 + 4 h 0.493773 -1.842785 1.890522 -0.000037 0.000137 -0.000714 + 5 h -1.842785 0.493773 1.890522 0.000137 -0.000037 -0.000714 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.04 | ---------------------------------------- - | WALL | 0.01 | 0.05 | + | WALL | 0.01 | 0.04 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -23.04633613 -2.7D-05 0.00040 0.00033 0.00268 0.00718 8.3 +@ 4 -23.04633611 -2.7D-05 0.00040 0.00033 0.00269 0.00719 8.0 ok @@ -4179,16 +4186,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.42012 0.00017 - 2 Stretch 2 3 1.09116 -0.00040 - 3 Stretch 2 4 1.09116 -0.00040 - 4 Stretch 2 5 1.09116 -0.00040 - 5 Bend 1 2 3 112.29856 -0.00030 - 6 Bend 1 2 4 112.29856 -0.00030 - 7 Bend 1 2 5 112.29856 -0.00030 - 8 Bend 3 2 4 106.50183 0.00033 - 9 Bend 3 2 5 106.50183 0.00033 - 10 Bend 4 2 5 106.50183 0.00033 + 1 Stretch 1 2 1.42012 0.00018 + 2 Stretch 2 3 1.09115 -0.00040 + 3 Stretch 2 4 1.09115 -0.00040 + 4 Stretch 2 5 1.09115 -0.00040 + 5 Bend 1 2 3 112.29827 -0.00030 + 6 Bend 1 2 4 112.29827 -0.00030 + 7 Bend 1 2 5 112.29827 -0.00030 + 8 Bend 3 2 4 106.50215 0.00033 + 9 Bend 3 2 5 106.50215 0.00033 + 10 Bend 4 2 5 106.50215 0.00033 Restricting overall step due to uphill motion. alpha= 0.90 @@ -4215,11 +4222,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.57765813 1.720 - 2 0.00000000 0.00000000 -1.10332045 2.000 - 3 1.34812437 1.34812437 -1.89285056 1.300 - 4 -1.84157214 0.49344777 -1.89285056 1.300 - 5 0.49344777 -1.84157214 -1.89285056 1.300 + 1 0.00000000 0.00000000 -1.57765772 1.720 + 2 0.00000000 0.00000000 1.10332116 2.000 + 3 1.34812451 1.34812451 1.89285019 1.300 + 4 0.49344782 -1.84157233 1.89285019 1.300 + 5 -1.84157233 0.49344782 1.89285019 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -4248,8 +4255,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -4271,7 +4278,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 14 - Forming initial guess at 8.3s + Forming initial guess at 8.0s Loading old vectors from job with title : @@ -4294,7 +4301,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 e 17 a1 - Starting SCF solution at 8.3s + Starting SCF solution at 8.0s @@ -4311,9 +4318,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 @@ -4322,35 +4329,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.9007261949 1.86D-01 9.75D-02 2.9 - 2 -22.9066796937 1.10D-02 4.20D-03 2.9 - 3 -22.9066992461 4.49D-05 1.50D-05 2.9 + 1 -22.9007260605 1.86D-01 9.75D-02 2.5 + 2 -22.9066796769 1.10D-02 4.76D-03 2.5 + 3 -22.9066992298 4.49D-05 1.71D-05 2.5 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0414887600 1.60D-01 8.11D-02 2.9 - 2 -23.0460967348 2.87D-02 1.63D-02 3.0 - 3 -23.0463234445 5.32D-03 2.91D-03 3.0 - 4 -23.0463364925 9.53D-04 5.05D-04 3.0 - 5 -23.0463379523 1.72D-04 9.10D-05 3.1 - 6 -23.0463381800 3.12D-05 1.73D-05 3.1 + 1 -23.0414887508 1.60D-01 8.11D-02 2.5 + 2 -23.0460967346 2.87D-02 1.63D-02 2.6 + 3 -23.0463234395 5.32D-03 2.91D-03 2.6 + 4 -23.0463364928 9.53D-04 5.05D-04 2.7 + 5 -23.0463379526 1.72D-04 9.10D-05 2.7 + 6 -23.0463381800 3.12D-05 1.73D-05 2.7 COSMO solvation results ----------------------- - gas phase energy = -22.9066992461 + gas phase energy = -22.9066992298 sol phase energy = -23.0463381800 - (electrostatic) solvation energy = 0.1396389339 ( 87.62 kcal/mol) + (electrostatic) solvation energy = 0.1396389502 ( 87.62 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.046338180014 - One-electron energy = -84.460326065679 - Two-electron energy = 37.876584851490 - Nuclear repulsion energy = 20.221445150050 + Total SCF energy = -23.046338180025 + One-electron energy = -84.460326874293 + Two-electron energy = 37.876585339787 + Nuclear repulsion energy = 20.221445410896 Time for solution = 0.3s @@ -4396,14 +4403,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 1 Occ=2.000000D+00 E=-1.206170D+00 Symmetry=a1 - MO Center= -2.2D-18, 0.0D+00, 4.9D-01, r^2= 6.7D-01 + MO Center= 4.3D-19, -8.7D-19, -4.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456800 1 O s 1 -0.394924 1 O s 12 -0.230181 2 C s Vector 2 Occ=2.000000D+00 E=-8.667378D-01 Symmetry=a1 - MO Center= -2.4D-17, -2.3D-17, -5.9D-01, r^2= 1.4D+00 + MO Center= -3.1D-17, -1.6D-17, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.426238 2 C s 2 0.278914 1 O s @@ -4412,156 +4419,154 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.150652 5 H s Vector 3 Occ=2.000000D+00 E=-5.633440D-01 Symmetry=e - MO Center= -1.9D-01, 8.2D-04, -5.2D-01, r^2= 1.5D+00 + MO Center= -1.8D-01, 4.6D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.378889 2 C px 22 0.250653 4 H s - 3 -0.199006 1 O px 17 -0.192619 2 C px - 23 0.186760 4 H s 15 -0.155963 2 C py - 24 -0.153418 5 H s + 14 0.394907 2 C px 24 0.252735 5 H s + 3 -0.207419 1 O px 17 -0.200762 2 C px + 25 0.188311 5 H s Vector 4 Occ=2.000000D+00 E=-5.633440D-01 Symmetry=e - MO Center= 1.9D-01, -8.2D-04, -5.2D-01, r^2= 1.5D+00 + MO Center= 1.8D-01, -4.6D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.378889 2 C py 20 -0.233291 3 H s - 24 0.200854 5 H s 4 -0.199006 1 O py - 18 -0.192619 2 C py 21 -0.173823 3 H s - 14 0.155963 2 C px + 15 0.394907 2 C py 20 -0.219891 3 H s + 22 0.217860 4 H s 4 -0.207419 1 O py + 18 -0.200762 2 C py 21 -0.163839 3 H s + 23 0.162325 4 H s - Vector 5 Occ=2.000000D+00 E=-4.743332D-01 Symmetry=a1 - MO Center= 2.6D-18, 1.2D-17, 4.9D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-4.743331D-01 Symmetry=a1 + MO Center= -3.5D-18, -9.1D-18, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450789 1 O pz 16 0.371483 2 C pz - 8 0.355308 1 O pz 2 0.208125 1 O s + 8 0.355309 1 O pz 2 -0.208125 1 O s Vector 6 Occ=2.000000D+00 E=-3.398247D-01 Symmetry=e - MO Center= -6.9D-02, 6.6D-03, 5.3D-01, r^2= 1.5D+00 + MO Center= 3.7D-02, -5.9D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.509325 1 O px 6 0.444746 1 O px - 23 0.265844 4 H s 4 -0.183335 1 O py - 22 0.162032 4 H s 7 -0.160089 1 O py - 9 0.159668 1 O px 25 -0.152241 5 H s + 4 0.537878 1 O py 7 0.469679 1 O py + 23 0.263821 4 H s 10 0.168620 1 O py + 21 -0.166215 3 H s 22 0.160799 4 H s + 15 0.153320 2 C py Vector 7 Occ=2.000000D+00 E=-3.398247D-01 Symmetry=e - MO Center= 6.9D-02, -6.6D-03, 5.3D-01, r^2= 1.5D+00 + MO Center= -3.7D-02, 5.9D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.509325 1 O py 7 0.444746 1 O py - 21 -0.241382 3 H s 25 0.219074 5 H s - 3 0.183335 1 O px 6 0.160089 1 O px - 10 0.159668 1 O py + 3 0.537878 1 O px 6 0.469679 1 O px + 25 0.248281 5 H s 21 -0.208670 3 H s + 9 0.168620 1 O px 14 0.153320 2 C px + 24 0.151327 5 H s Vector 8 Occ=0.000000D+00 E= 1.953862D-01 Symmetry=a1 - MO Center= 1.6D-17, -1.4D-17, 2.1D+00, r^2= 4.1D+00 + MO Center= 3.5D-18, -6.2D-17, -2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.416634 1 O pz 13 0.678006 2 C s - 2 -0.531873 1 O s 19 0.318290 2 C pz - 21 0.150190 3 H s 23 0.150190 4 H s - 25 0.150190 5 H s + 11 1.416634 1 O pz 13 -0.678005 2 C s + 2 0.531873 1 O s 19 0.318290 2 C pz + 21 -0.150191 3 H s 23 -0.150191 4 H s + 25 -0.150191 5 H s Vector 9 Occ=0.000000D+00 E= 2.185947D-01 Symmetry=e - MO Center= 1.1D-02, -9.0D-02, 9.5D-01, r^2= 6.0D+00 + MO Center= 3.0D-02, 8.5D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.163654 1 O py 18 -0.571646 2 C py - 9 -0.399456 1 O px 25 -0.365597 5 H s - 7 -0.318509 1 O py 23 0.204640 4 H s - 17 0.196233 2 C px 21 0.160957 3 H s - 4 -0.150250 1 O py + 9 1.041137 1 O px 10 0.655508 1 O py + 17 -0.511459 2 C px 21 0.357352 3 H s + 18 -0.322019 2 C py 6 -0.284974 1 O px + 25 -0.249016 5 H s 7 -0.179422 1 O py Vector 10 Occ=0.000000D+00 E= 2.185947D-01 Symmetry=e - MO Center= -1.1D-02, 9.0D-02, 9.5D-01, r^2= 6.0D+00 + MO Center= -3.0D-02, -8.5D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.163654 1 O px 17 -0.571646 2 C px - 10 0.399456 1 O py 21 0.329226 3 H s - 6 -0.318509 1 O px 23 -0.304006 4 H s - 18 -0.196233 2 C py 3 -0.150250 1 O px + 10 1.041137 1 O py 9 -0.655508 1 O px + 18 -0.511459 2 C py 23 -0.350087 4 H s + 17 0.322019 2 C px 7 -0.284974 1 O py + 25 0.268864 5 H s 6 0.179422 1 O px Vector 11 Occ=0.000000D+00 E= 2.850883D-01 Symmetry=a1 - MO Center= 1.1D-15, 6.7D-16, -8.6D-01, r^2= 3.7D+00 + MO Center= -1.0D-15, -1.2D-15, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.564647 2 C s 21 -1.516706 3 H s - 23 -1.516706 4 H s 25 -1.516706 5 H s - 19 -1.205659 2 C pz 2 0.311179 1 O s - 12 -0.257557 2 C s 11 -0.216375 1 O pz - 16 0.202887 2 C pz + 13 2.564647 2 C s 21 -1.516705 3 H s + 23 -1.516705 4 H s 25 -1.516705 5 H s + 19 1.205658 2 C pz 2 0.311179 1 O s + 12 -0.257557 2 C s 11 0.216374 1 O pz + 16 -0.202887 2 C pz Vector 12 Occ=0.000000D+00 E= 3.566014D-01 Symmetry=e - MO Center= -2.2D-01, -2.2D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= -1.9D-01, -2.4D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.744522 4 H s 25 -1.749767 5 H s - 18 -1.128366 2 C py 17 1.122514 2 C px - 7 0.277638 1 O py 6 -0.276198 1 O px - 15 0.230515 2 C py 14 -0.229319 2 C px - 10 -0.210285 1 O py 9 0.209194 1 O px + 23 1.811403 4 H s 25 -1.674889 5 H s + 18 1.199020 2 C py 17 -1.046709 2 C px + 7 -0.295023 1 O py 6 0.257546 1 O px + 15 -0.244949 2 C py 10 0.223452 1 O py + 14 0.213833 2 C px 9 -0.195067 1 O px Vector 13 Occ=0.000000D+00 E= 3.566014D-01 Symmetry=e - MO Center= 2.2D-01, 2.2D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= 1.9D-01, 2.4D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.017429 3 H s 17 -1.128366 2 C px - 18 -1.122514 2 C py 23 -1.013257 4 H s - 25 -1.004172 5 H s 6 0.277638 1 O px - 7 0.276198 1 O py 14 0.230515 2 C px - 15 0.229319 2 C py 9 -0.210285 1 O px + 21 2.012812 3 H s 17 -1.199020 2 C px + 25 -1.124631 5 H s 18 -1.046709 2 C py + 23 -0.888182 4 H s 6 0.295023 1 O px + 7 0.257546 1 O py 14 0.244949 2 C px + 9 -0.223452 1 O px 15 0.213833 2 C py Vector 14 Occ=0.000000D+00 E= 3.951823D-01 Symmetry=a1 - MO Center= -7.6D-16, 3.5D-17, -4.1D-01, r^2= 3.5D+00 + MO Center= -4.4D-16, -1.1D-15, 4.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.588278 2 C s 19 1.126075 2 C pz - 2 -1.066880 1 O s 8 0.808661 1 O pz - 11 -0.568735 1 O pz 21 -0.564559 3 H s - 23 -0.564559 4 H s 25 -0.564559 5 H s - 5 0.287727 1 O pz 12 -0.223656 2 C s + 13 1.588279 2 C s 19 -1.126074 2 C pz + 2 -1.066879 1 O s 8 -0.808661 1 O pz + 11 0.568735 1 O pz 21 -0.564560 3 H s + 23 -0.564560 4 H s 25 -0.564560 5 H s + 5 -0.287727 1 O pz 12 -0.223657 2 C s - Vector 15 Occ=0.000000D+00 E= 8.062884D-01 Symmetry=e - MO Center= 2.1D-01, -8.8D-02, -4.8D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.062883D-01 Symmetry=e + MO Center= 2.3D-01, 1.5D-02, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.883414 2 C px 14 0.809192 2 C px - 9 -0.442871 1 O px 22 0.439985 4 H s - 23 0.421503 4 H s 18 -0.372118 2 C py - 20 -0.245459 3 H s 6 -0.238119 1 O px - 21 -0.235148 3 H s 24 -0.194526 5 H s + 17 1.748643 2 C px 18 -0.792444 2 C py + 14 0.751289 2 C px 24 0.435071 5 H s + 25 0.416797 5 H s 9 -0.411181 1 O px + 15 -0.340466 2 C py 22 -0.279769 4 H s + 23 -0.268018 4 H s 6 -0.221080 1 O px - Vector 16 Occ=0.000000D+00 E= 8.062884D-01 Symmetry=e - MO Center= -2.1D-01, 8.8D-02, -4.8D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.062883D-01 Symmetry=e + MO Center= -2.3D-01, -1.5D-02, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.883414 2 C py 15 0.809192 2 C py - 10 -0.442871 1 O py 24 0.395741 5 H s - 25 0.379118 5 H s 17 0.372118 2 C px - 20 -0.366335 3 H s 21 -0.350947 3 H s - 7 -0.238119 1 O py 14 0.159877 2 C px + 18 1.748643 2 C py 17 0.792444 2 C px + 15 0.751289 2 C py 10 -0.411181 1 O py + 20 -0.412713 3 H s 21 -0.395378 3 H s + 14 0.340466 2 C px 22 0.340852 4 H s + 23 0.326535 4 H s 7 -0.221080 1 O py - Vector 17 Occ=0.000000D+00 E= 8.440739D-01 Symmetry=a1 - MO Center= -1.5D-17, 8.7D-19, -3.0D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.440738D-01 Symmetry=a1 + MO Center= 3.3D-17, 4.2D-17, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.072515 2 C pz 19 1.029665 2 C pz - 13 -0.507853 2 C s 5 -0.392225 1 O pz - 12 0.323332 2 C s 21 0.284317 3 H s - 23 0.284317 4 H s 25 0.284317 5 H s - 2 -0.270484 1 O s 8 -0.257956 1 O pz + 16 1.072515 2 C pz 19 1.029664 2 C pz + 13 0.507853 2 C s 5 -0.392225 1 O pz + 12 -0.323332 2 C s 21 -0.284317 3 H s + 23 -0.284317 4 H s 25 -0.284317 5 H s + 2 0.270484 1 O s 8 -0.257956 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20219196 + x = 0.00000000 y = 0.00000000 z = -0.20219151 moments of inertia (a.u.) ------------------ - 69.478865507978 0.000000000000 0.000000000000 - 0.000000000000 69.478865507978 0.000000000000 - 0.000000000000 0.000000000000 10.989964733010 + 69.478865974250 0.000000000000 0.000000000000 + 0.000000000000 69.478865974250 0.000000000000 + 0.000000000000 0.000000000000 10.989966965094 Mulliken analysis of the total density -------------------------------------- @@ -4583,14 +4588,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.165757 0.000000 -0.625885 + 1 0 0 1 2.165757 0.000000 0.625889 - 2 2 0 0 -11.849097 0.000000 5.452318 + 2 2 0 0 -11.849096 0.000000 5.452319 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.849097 0.000000 5.452318 + 2 0 2 0 -11.849096 0.000000 5.452319 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.667806 0.000000 30.551945 + 2 0 0 2 -15.667805 0.000000 30.551939 Parallel integral file used 4 records with 0 large values @@ -4611,11 +4616,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.83438006 - 2 c 6.0000 0.00000000 0.00000000 -0.58492788 - 3 h 1.0000 0.71359559 0.71359559 -1.00113461 - 4 h 1.0000 -0.97478970 0.26119411 -1.00113461 - 5 h 1.0000 0.26119411 -0.97478970 -1.00113461 + 1 o 8.0000 0.00000000 0.00000000 -0.83437987 + 2 c 6.0000 0.00000000 0.00000000 0.58492846 + 3 h 1.0000 0.71359569 0.71359569 1.00113435 + 4 h 1.0000 0.26119415 -0.97478984 1.00113435 + 5 h 1.0000 -0.97478984 0.26119415 1.00113435 Atomic Mass ----------- @@ -4625,13 +4630,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5934471216 + Effective nuclear repulsion energy (a.u.) 33.5934445391 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.3062666677 + 0.0000000000 0.0000000000 -0.3062587080 Symmetry information -------------------- @@ -4669,11 +4674,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.57674969 1.720 - 2 0.00000000 0.00000000 -1.10535342 2.000 - 3 1.34850013 1.34850013 -1.89187009 1.300 - 4 -1.84208544 0.49358530 -1.89187009 1.300 - 5 0.49358530 -1.84208544 -1.89187009 1.300 + 1 0.00000000 0.00000000 -1.57674933 1.720 + 2 0.00000000 0.00000000 1.10535452 2.000 + 3 1.34850031 1.34850031 1.89186961 1.300 + 4 0.49358537 -1.84208569 1.89186961 1.300 + 5 -1.84208569 0.49358537 1.89186961 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -4702,8 +4707,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -4725,7 +4730,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 14 - Forming initial guess at 9.2s + Forming initial guess at 8.8s Loading old vectors from job with title : @@ -4748,7 +4753,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 e 17 a1 - Starting SCF solution at 9.2s + Starting SCF solution at 8.8s @@ -4765,9 +4770,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 @@ -4776,37 +4781,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.9007868911 1.84D-01 9.90D-02 3.2 - 2 -22.9066316222 1.08D-02 4.03D-03 3.2 - 3 -22.9066506231 4.39D-05 1.42D-05 3.2 + 1 -22.9007868675 1.84D-01 9.90D-02 2.8 + 2 -22.9066315948 1.08D-02 5.29D-03 2.8 + 3 -22.9066505957 4.39D-05 1.86D-05 2.8 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0414878745 1.60D-01 8.13D-02 3.2 - 2 -23.0460990143 2.87D-02 1.63D-02 3.3 - 3 -23.0463251743 5.31D-03 2.91D-03 3.3 - 4 -23.0463381518 9.50D-04 5.04D-04 3.3 - 5 -23.0463395986 1.71D-04 9.08D-05 3.4 - 6 -23.0463398145 3.10D-05 1.72D-05 3.4 + 1 -23.0414878537 1.60D-01 8.13D-02 2.8 + 2 -23.0460990127 2.87D-02 1.63D-02 2.9 + 3 -23.0463251739 5.31D-03 2.91D-03 2.9 + 4 -23.0463381518 9.50D-04 5.04D-04 2.9 + 5 -23.0463395984 1.71D-04 9.08D-05 2.9 + 6 -23.0463398259 3.11D-05 1.73D-05 3.0 COSMO solvation results ----------------------- - gas phase energy = -22.9066506231 - sol phase energy = -23.0463398145 - (electrostatic) solvation energy = 0.1396891914 ( 87.66 kcal/mol) + gas phase energy = -22.9066505957 + sol phase energy = -23.0463398259 + (electrostatic) solvation energy = 0.1396892302 ( 87.66 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.046339814474 - One-electron energy = -84.460210556414 - Two-electron energy = 37.876832773999 - Nuclear repulsion energy = 20.220905928084 + Total SCF energy = -23.046339825905 + One-electron energy = -84.460209531054 + Two-electron energy = 37.876832378326 + Nuclear repulsion energy = 20.220905063622 - Time for solution = 0.3s + Time for solution = 0.2s @@ -4850,14 +4855,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 1 Occ=2.000000D+00 E=-1.205902D+00 Symmetry=a1 - MO Center= 7.6D-19, 4.3D-19, 4.9D-01, r^2= 6.7D-01 + MO Center= -2.6D-18, 1.3D-18, -4.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456878 1 O s 1 -0.394888 1 O s 12 -0.230147 2 C s Vector 2 Occ=2.000000D+00 E=-8.667484D-01 Symmetry=a1 - MO Center= 0.0D+00, 1.7D-18, -5.9D-01, r^2= 1.4D+00 + MO Center= -1.6D-17, 2.6D-17, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.426364 2 C s 2 0.279166 1 O s @@ -4865,154 +4870,155 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.150662 3 H s 22 -0.150662 4 H s 24 -0.150662 5 H s - Vector 3 Occ=2.000000D+00 E=-5.635157D-01 Symmetry=e - MO Center= 1.8D-01, -4.6D-02, -5.2D-01, r^2= 1.5D+00 + Vector 3 Occ=2.000000D+00 E=-5.635158D-01 Symmetry=e + MO Center= 1.4D-01, 1.2D-01, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.395299 2 C py 20 -0.219790 3 H s - 24 0.218327 5 H s 4 -0.207078 1 O py - 18 -0.200832 2 C py 21 -0.163618 3 H s - 25 0.162529 5 H s + 15 0.300506 2 C py 14 0.278753 2 C px + 20 -0.252774 3 H s 21 -0.188171 3 H s + 4 -0.157420 1 O py 18 -0.152672 2 C py - Vector 4 Occ=2.000000D+00 E=-5.635157D-01 Symmetry=e - MO Center= -1.8D-01, 4.6D-02, -5.2D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-5.635158D-01 Symmetry=e + MO Center= -1.4D-01, -1.2D-01, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.395299 2 C px 22 0.252947 4 H s - 3 -0.207078 1 O px 17 -0.200832 2 C px - 23 0.188301 4 H s + 14 0.300506 2 C px 15 -0.278753 2 C py + 24 0.223655 5 H s 22 -0.214162 4 H s + 25 0.166494 5 H s 23 -0.159428 4 H s + 3 -0.157420 1 O px 17 -0.152672 2 C px - Vector 5 Occ=2.000000D+00 E=-4.739775D-01 Symmetry=a1 - MO Center= 9.5D-18, 0.0D+00, 4.9D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-4.739773D-01 Symmetry=a1 + MO Center= 6.9D-18, 8.7D-19, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450752 1 O pz 16 0.371497 2 C pz - 8 0.355441 1 O pz 2 0.207858 1 O s + 8 0.355441 1 O pz 2 -0.207857 1 O s - Vector 6 Occ=2.000000D+00 E=-3.398065D-01 Symmetry=e - MO Center= 6.5D-02, -2.3D-02, 5.3D-01, r^2= 1.5D+00 + Vector 6 Occ=2.000000D+00 E=-3.398066D-01 Symmetry=e + MO Center= 3.2D-02, -6.2D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.528400 1 O py 7 0.461348 1 O py - 25 0.235961 5 H s 21 -0.224946 3 H s - 10 0.165785 1 O py 15 0.150432 2 C py + 4 0.534874 1 O py 7 0.467000 1 O py + 23 0.264860 4 H s 10 0.167817 1 O py + 22 0.161438 4 H s 21 -0.156644 3 H s + 15 0.152275 2 C py - Vector 7 Occ=2.000000D+00 E=-3.398065D-01 Symmetry=e - MO Center= -6.5D-02, 2.3D-02, 5.3D-01, r^2= 1.5D+00 + Vector 7 Occ=2.000000D+00 E=-3.398066D-01 Symmetry=e + MO Center= -3.2D-02, 6.2D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.528400 1 O px 6 0.461348 1 O px - 23 0.266104 4 H s 9 0.165785 1 O px - 22 0.162196 4 H s 14 0.150432 2 C px + 3 0.534874 1 O px 6 0.467000 1 O px + 25 0.243356 5 H s 21 -0.215396 3 H s + 9 0.167817 1 O px 14 0.152275 2 C px Vector 8 Occ=0.000000D+00 E= 1.953672D-01 Symmetry=a1 - MO Center= 3.7D-17, -1.0D-17, 2.1D+00, r^2= 4.1D+00 + MO Center= -1.4D-17, 4.3D-18, -2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.416777 1 O pz 13 0.675391 2 C s - 2 -0.531744 1 O s 19 0.319179 2 C pz - 21 0.151417 3 H s 23 0.151417 4 H s - 25 0.151417 5 H s + 11 1.416778 1 O pz 13 -0.675389 2 C s + 2 0.531744 1 O s 19 0.319180 2 C pz + 21 -0.151418 3 H s 23 -0.151418 4 H s + 25 -0.151418 5 H s Vector 9 Occ=0.000000D+00 E= 2.186317D-01 Symmetry=e - MO Center= -6.8D-02, -6.0D-02, 9.5D-01, r^2= 6.0D+00 + MO Center= -2.4D-02, 8.7D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.895522 1 O px 10 -0.843410 1 O py - 17 -0.439855 2 C px 18 0.414259 2 C py - 23 -0.322657 4 H s 25 0.311682 5 H s - 6 -0.245383 1 O px 7 0.231104 1 O py + 9 1.189197 1 O px 17 -0.584100 2 C px + 6 -0.325854 1 O px 21 0.316760 3 H s + 25 -0.317861 5 H s 10 0.314818 1 O py + 18 -0.154629 2 C py 3 -0.153719 1 O px Vector 10 Occ=0.000000D+00 E= 2.186317D-01 Symmetry=e - MO Center= 6.8D-02, 6.0D-02, 9.5D-01, r^2= 6.0D+00 + MO Center= 2.4D-02, -8.7D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.895522 1 O py 9 0.843410 1 O px - 18 -0.439855 2 C py 17 -0.414259 2 C px - 21 0.366236 3 H s 7 -0.245383 1 O py - 6 -0.231104 1 O px 25 -0.192623 5 H s - 23 -0.173613 4 H s + 10 1.189197 1 O py 18 -0.584100 2 C py + 23 -0.366399 4 H s 7 -0.325854 1 O py + 9 -0.314818 1 O px 21 0.184153 3 H s + 25 0.182246 5 H s 17 0.154629 2 C px + 4 -0.153719 1 O py Vector 11 Occ=0.000000D+00 E= 2.851243D-01 Symmetry=a1 - MO Center= -1.4D-16, 1.1D-16, -8.6D-01, r^2= 3.7D+00 + MO Center= 6.7D-16, 4.2D-16, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.563873 2 C s 21 -1.515334 3 H s - 23 -1.515334 4 H s 25 -1.515334 5 H s - 19 -1.203077 2 C pz 2 0.310549 1 O s - 12 -0.257465 2 C s 11 -0.214148 1 O pz - 16 0.202862 2 C pz + 13 2.563873 2 C s 21 -1.515333 3 H s + 23 -1.515333 4 H s 25 -1.515333 5 H s + 19 1.203075 2 C pz 2 0.310549 1 O s + 12 -0.257465 2 C s 11 0.214146 1 O pz + 16 -0.202862 2 C pz Vector 12 Occ=0.000000D+00 E= 3.566041D-01 Symmetry=e - MO Center= 6.0D-03, 3.1D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= 8.1D-02, 3.0D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.873164 3 H s 23 -1.590053 4 H s - 17 -1.466100 2 C px 18 -0.624107 2 C py - 6 0.359980 1 O px 14 0.298863 2 C px - 25 -0.283112 5 H s 9 -0.273322 1 O px - 7 0.153240 1 O py + 21 1.952360 3 H s 25 -1.423173 5 H s + 17 -1.377263 2 C px 18 -0.801316 2 C py + 23 -0.529188 4 H s 6 0.338167 1 O px + 14 0.280753 2 C px 9 -0.256760 1 O px + 7 0.196751 1 O py 15 0.163347 2 C py Vector 13 Occ=0.000000D+00 E= 3.566041D-01 Symmetry=e - MO Center= -6.0D-03, -3.1D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= -8.1D-02, -3.0D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.999489 5 H s 18 1.466100 2 C py - 23 -1.244927 4 H s 21 -0.754563 3 H s - 17 -0.624107 2 C px 7 -0.359980 1 O py - 15 -0.298863 2 C py 10 0.273322 1 O py - 6 0.153240 1 O px + 23 1.948865 4 H s 25 -1.432722 5 H s + 18 1.377263 2 C py 17 -0.801316 2 C px + 21 -0.516143 3 H s 7 -0.338167 1 O py + 15 -0.280753 2 C py 10 0.256760 1 O py + 6 0.196751 1 O px 14 0.163347 2 C px Vector 14 Occ=0.000000D+00 E= 3.952288D-01 Symmetry=a1 - MO Center= 5.4D-16, 4.2D-16, -4.1D-01, r^2= 3.5D+00 + MO Center= 3.7D-16, 4.7D-16, 4.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.593010 2 C s 19 1.123836 2 C pz - 2 -1.065271 1 O s 8 0.808695 1 O pz - 11 -0.569574 1 O pz 21 -0.568451 3 H s - 23 -0.568451 4 H s 25 -0.568451 5 H s - 5 0.288039 1 O pz 12 -0.224609 2 C s + 13 1.593012 2 C s 19 -1.123835 2 C pz + 2 -1.065270 1 O s 8 -0.808695 1 O pz + 11 0.569574 1 O pz 21 -0.568453 3 H s + 23 -0.568453 4 H s 25 -0.568453 5 H s + 5 -0.288039 1 O pz 12 -0.224610 2 C s - Vector 15 Occ=0.000000D+00 E= 8.060216D-01 Symmetry=e - MO Center= 1.3D-01, -1.9D-01, -4.8D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.060214D-01 Symmetry=e + MO Center= 2.0D-01, -1.1D-01, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.911452 2 C px 14 0.820855 2 C px - 9 -0.448955 1 O px 22 0.413055 4 H s - 23 0.396292 4 H s 20 -0.340113 3 H s - 21 -0.326310 3 H s 6 -0.241608 1 O px - 18 0.183297 2 C py + 17 1.903010 2 C px 14 0.817229 2 C px + 9 -0.446972 1 O px 24 0.437321 5 H s + 25 0.419573 5 H s 20 -0.267332 3 H s + 18 -0.256516 2 C py 21 -0.256483 3 H s + 6 -0.240541 1 O px 22 -0.169989 4 H s - Vector 16 Occ=0.000000D+00 E= 8.060216D-01 Symmetry=e - MO Center= -1.3D-01, 1.9D-01, -4.8D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.060214D-01 Symmetry=e + MO Center= -2.0D-01, 1.1D-01, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.911452 2 C py 15 0.820855 2 C py - 10 -0.448955 1 O py 24 0.434842 5 H s - 25 0.417195 5 H s 20 -0.280591 3 H s - 21 -0.269204 3 H s 7 -0.241608 1 O py - 17 -0.183297 2 C px 22 -0.154251 4 H s + 18 1.903010 2 C py 15 0.817229 2 C py + 10 -0.446972 1 O py 22 0.406831 4 H s + 23 0.390321 4 H s 20 -0.350630 3 H s + 21 -0.336401 3 H s 17 0.256516 2 C px + 7 -0.240541 1 O py - Vector 17 Occ=0.000000D+00 E= 8.436645D-01 Symmetry=a1 - MO Center= 2.3D-17, 4.3D-18, -3.0D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.436642D-01 Symmetry=a1 + MO Center= 6.1D-18, 2.5D-17, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.072546 2 C pz 19 1.028961 2 C pz - 13 -0.507409 2 C s 5 -0.391773 1 O pz - 12 0.321974 2 C s 21 0.283713 3 H s - 23 0.283713 4 H s 25 0.283713 5 H s - 2 -0.270727 1 O s 8 -0.257144 1 O pz + 13 0.507408 2 C s 5 -0.391773 1 O pz + 12 -0.321973 2 C s 21 -0.283712 3 H s + 23 -0.283712 4 H s 25 -0.283712 5 H s + 2 0.270727 1 O s 8 -0.257143 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20103259 + x = 0.00000000 y = 0.00000000 z = -0.20103203 moments of inertia (a.u.) ------------------ - 69.493257175446 0.000000000000 0.000000000000 - 0.000000000000 69.493257175446 0.000000000000 - 0.000000000000 0.000000000000 10.996091966925 + 69.493271182852 0.000000000000 0.000000000000 + 0.000000000000 69.493271182852 0.000000000000 + 0.000000000000 0.000000000000 10.996094957623 Mulliken analysis of the total density -------------------------------------- @@ -5034,14 +5040,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.166996 0.000000 -0.636526 + 1 0 0 1 2.166997 0.000000 0.636531 - 2 2 0 0 -11.846651 0.000000 5.455358 + 2 2 0 0 -11.846650 0.000000 5.455359 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.846651 0.000000 5.455358 + 2 0 2 0 -11.846650 0.000000 5.455359 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.665943 0.000000 30.541580 + 2 0 0 2 -15.665943 0.000000 30.541577 Parallel integral file used 4 records with 0 large values @@ -5060,23 +5066,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.576750 0.000000 0.000000 0.000077 - 2 c 0.000000 0.000000 -1.105353 0.000000 0.000000 -0.001113 - 3 h 1.348500 1.348500 -1.891870 -0.000049 -0.000049 0.000345 - 4 h -1.842085 0.493585 -1.891870 0.000067 -0.000018 0.000345 - 5 h 0.493585 -1.842085 -1.891870 -0.000018 0.000067 0.000345 + 1 o 0.000000 0.000000 -1.576749 0.000000 0.000000 -0.000077 + 2 c 0.000000 0.000000 1.105355 0.000000 0.000000 0.001114 + 3 h 1.348500 1.348500 1.891870 -0.000049 -0.000049 -0.000346 + 4 h 0.493585 -1.842086 1.891870 -0.000018 0.000067 -0.000346 + 5 h -1.842086 0.493585 1.891870 0.000067 -0.000018 -0.000346 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.01 | 0.04 | ---------------------------------------- - | WALL | 0.01 | 0.05 | + | WALL | 0.01 | 0.04 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -23.04633981 -3.7D-06 0.00020 0.00016 0.00104 0.00278 10.0 +@ 5 -23.04633983 -3.7D-06 0.00020 0.00016 0.00104 0.00279 9.6 ok ok ok @@ -5092,12 +5098,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.09163 -0.00020 3 Stretch 2 4 1.09163 -0.00020 4 Stretch 2 5 1.09163 -0.00020 - 5 Bend 1 2 3 112.41233 -0.00014 - 6 Bend 1 2 4 112.41233 -0.00014 - 7 Bend 1 2 5 112.41233 -0.00014 - 8 Bend 3 2 4 106.37665 0.00016 - 9 Bend 3 2 5 106.37665 0.00016 - 10 Bend 4 2 5 106.37665 0.00016 + 5 Bend 1 2 3 112.41229 -0.00014 + 6 Bend 1 2 4 112.41229 -0.00014 + 7 Bend 1 2 5 112.41229 -0.00014 + 8 Bend 3 2 4 106.37670 0.00016 + 9 Bend 3 2 5 106.37670 0.00016 + 10 Bend 4 2 5 106.37670 0.00016 --------------- @@ -5123,11 +5129,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.57793408 1.720 - 2 0.00000000 0.00000000 -1.10276800 2.000 - 3 1.34802553 1.34802553 -1.89312669 1.300 - 4 -1.84143712 0.49341159 -1.89312669 1.300 - 5 0.49341159 -1.84143712 -1.89312669 1.300 + 1 0.00000000 0.00000000 -1.57793410 1.720 + 2 0.00000000 0.00000000 1.10276810 2.000 + 3 1.34802553 1.34802553 1.89312667 1.300 + 4 0.49341159 -1.84143712 1.89312667 1.300 + 5 -1.84143712 0.49341159 1.89312667 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -5156,8 +5162,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -5179,7 +5185,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 14 - Forming initial guess at 10.1s + Forming initial guess at 9.6s Loading old vectors from job with title : @@ -5202,7 +5208,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 e 17 a1 - Starting SCF solution at 10.1s + Starting SCF solution at 9.7s @@ -5219,9 +5225,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 @@ -5230,37 +5236,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.9007779345 1.85D-01 9.79D-02 3.5 - 2 -22.9066927307 1.10D-02 4.35D-03 3.5 - 3 -22.9067120967 4.45D-05 1.55D-05 3.6 + 1 -22.9007779147 1.85D-01 9.79D-02 3.1 + 2 -22.9066927281 1.10D-02 5.06D-03 3.1 + 3 -22.9067120942 4.45D-05 1.80D-05 3.1 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0414892621 1.60D-01 8.11D-02 3.6 - 2 -23.0460962875 2.87D-02 1.63D-02 3.6 - 3 -23.0463230148 5.32D-03 2.91D-03 3.7 - 4 -23.0463360652 9.53D-04 5.05D-04 3.7 - 5 -23.0463375256 1.72D-04 9.10D-05 3.7 - 6 -23.0463377539 3.13D-05 1.73D-05 3.8 + 1 -23.0414892554 1.60D-01 8.11D-02 3.1 + 2 -23.0460962796 2.87D-02 1.63D-02 3.2 + 3 -23.0463230135 5.32D-03 2.91D-03 3.2 + 4 -23.0463360661 9.53D-04 5.05D-04 3.2 + 5 -23.0463375265 1.72D-04 9.10D-05 3.3 + 6 -23.0463377558 3.13D-05 1.73D-05 3.3 COSMO solvation results ----------------------- - gas phase energy = -22.9067120967 - sol phase energy = -23.0463377539 - (electrostatic) solvation energy = 0.1396256572 ( 87.62 kcal/mol) + gas phase energy = -22.9067120942 + sol phase energy = -23.0463377558 + (electrostatic) solvation energy = 0.1396256616 ( 87.62 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.046337753884 - One-electron energy = -84.460047387666 - Two-electron energy = 37.876372246731 - Nuclear repulsion energy = 20.221427093241 + Total SCF energy = -23.046337755811 + One-electron energy = -84.460046921948 + Two-electron energy = 37.876372034714 + Nuclear repulsion energy = 20.221426815379 - Time for solution = 0.3s + Time for solution = 0.2s @@ -5304,14 +5310,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 1 Occ=2.000000D+00 E=-1.206237D+00 Symmetry=a1 - MO Center= -1.4D-18, -2.6D-18, 4.9D-01, r^2= 6.7D-01 + MO Center= -2.6D-18, -4.3D-19, -4.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456783 1 O s 1 -0.394935 1 O s 12 -0.230185 2 C s Vector 2 Occ=2.000000D+00 E=-8.667357D-01 Symmetry=a1 - MO Center= -9.5D-18, -1.4D-17, -5.9D-01, r^2= 1.4D+00 + MO Center= 1.7D-18, 1.3D-17, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.426206 2 C s 2 0.278842 1 O s @@ -5320,148 +5326,147 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.150649 5 H s Vector 3 Occ=2.000000D+00 E=-5.632943D-01 Symmetry=e - MO Center= 1.6D-01, -9.3D-02, -5.2D-01, r^2= 1.5D+00 + MO Center= 1.3D-01, -1.3D-01, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.406030 2 C py 24 0.233171 5 H s - 4 -0.213411 1 O py 18 -0.206454 2 C py - 20 -0.200917 3 H s 25 0.173776 5 H s + 15 0.409682 2 C py 22 0.243609 4 H s + 4 -0.215331 1 O py 18 -0.208311 2 C py + 23 0.181556 4 H s 20 -0.179937 3 H s Vector 4 Occ=2.000000D+00 E=-5.632943D-01 Symmetry=e - MO Center= -1.6D-01, 9.3D-02, -5.2D-01, r^2= 1.5D+00 + MO Center= -1.3D-01, 1.3D-01, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.406030 2 C px 22 0.250621 4 H s - 3 -0.213411 1 O px 17 -0.206454 2 C px - 23 0.186781 4 H s 20 -0.153243 3 H s + 14 0.409682 2 C px 24 0.244534 5 H s + 3 -0.215331 1 O px 17 -0.208311 2 C px + 25 0.182245 5 H s 20 -0.177408 3 H s Vector 5 Occ=2.000000D+00 E=-4.744270D-01 Symmetry=a1 - MO Center= 4.3D-19, 1.7D-18, 4.9D-01, r^2= 1.4D+00 + MO Center= -1.7D-18, 3.0D-18, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450797 1 O pz 16 0.371478 2 C pz - 8 0.355273 1 O pz 2 0.208194 1 O s + 8 0.355273 1 O pz 2 -0.208194 1 O s Vector 6 Occ=2.000000D+00 E=-3.398315D-01 Symmetry=e - MO Center= -6.3D-02, 3.0D-02, 5.3D-01, r^2= 1.5D+00 + MO Center= -1.8D-02, 6.7D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.533205 1 O px 6 0.465612 1 O px - 23 0.265838 4 H s 9 0.167117 1 O px - 22 0.162028 4 H s 21 -0.153460 3 H s - 14 0.152037 2 C px + 3 0.522426 1 O px 6 0.456199 1 O px + 21 -0.231513 3 H s 25 0.230759 5 H s + 9 0.163738 1 O px Vector 7 Occ=2.000000D+00 E=-3.398315D-01 Symmetry=e - MO Center= 6.3D-02, -3.0D-02, 5.3D-01, r^2= 1.5D+00 + MO Center= 1.8D-02, -6.7D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.533205 1 O py 7 0.465612 1 O py - 25 0.242082 5 H s 21 -0.218362 3 H s - 10 0.167117 1 O py 15 0.152037 2 C py + 4 0.522426 1 O py 7 0.456199 1 O py + 23 0.266893 4 H s 10 0.163738 1 O py + 22 0.162671 4 H s Vector 8 Occ=0.000000D+00 E= 1.953904D-01 Symmetry=a1 - MO Center= 1.6D-17, 2.1D-17, 2.1D+00, r^2= 4.1D+00 + MO Center= 4.9D-17, 3.6D-17, -2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.416590 1 O pz 13 0.678742 2 C s - 2 -0.531909 1 O s 19 0.318055 2 C pz + 11 1.416590 1 O pz 13 -0.678742 2 C s + 2 0.531909 1 O s 19 0.318055 2 C pz Vector 9 Occ=0.000000D+00 E= 2.185848D-01 Symmetry=e - MO Center= -4.5D-02, 7.8D-02, 9.5D-01, r^2= 6.0D+00 + MO Center= 7.7D-02, -4.7D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.220171 1 O px 17 -0.599430 2 C px - 23 -0.338891 4 H s 6 -0.333884 1 O px - 21 0.290256 3 H s 3 -0.157502 1 O px - 10 0.157906 1 O py + 10 1.221309 1 O py 18 -0.599990 2 C py + 23 -0.339916 4 H s 7 -0.334195 1 O py + 21 0.288587 3 H s 4 -0.157649 1 O py Vector 10 Occ=0.000000D+00 E= 2.185848D-01 Symmetry=e - MO Center= 4.5D-02, -7.8D-02, 9.5D-01, r^2= 6.0D+00 + MO Center= -7.7D-02, 4.7D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.220171 1 O py 18 -0.599430 2 C py - 25 -0.363238 5 H s 7 -0.333884 1 O py - 21 0.223738 3 H s 4 -0.157502 1 O py - 9 -0.157906 1 O px + 9 1.221309 1 O px 17 -0.599990 2 C px + 25 -0.362867 5 H s 6 -0.334195 1 O px + 21 0.225886 3 H s 3 -0.157649 1 O px Vector 11 Occ=0.000000D+00 E= 2.850772D-01 Symmetry=a1 - MO Center= -8.3D-17, -2.2D-16, -8.6D-01, r^2= 3.7D+00 + MO Center= -6.7D-16, 4.4D-16, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.564827 2 C s 21 -1.517069 3 H s + 13 2.564828 2 C s 21 -1.517069 3 H s 23 -1.517069 4 H s 25 -1.517069 5 H s - 19 -1.206364 2 C pz 2 0.311350 1 O s - 12 -0.257582 2 C s 11 -0.216985 1 O pz - 16 0.202894 2 C pz + 19 1.206364 2 C pz 2 0.311350 1 O s + 12 -0.257582 2 C s 11 0.216985 1 O pz + 16 -0.202894 2 C pz Vector 12 Occ=0.000000D+00 E= 3.565989D-01 Symmetry=e - MO Center= 2.2D-01, -2.1D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= -1.9D-01, -2.4D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.944807 5 H s 18 1.591081 2 C py - 21 -1.435133 3 H s 23 -0.509674 4 H s - 7 -0.391711 1 O py 15 -0.325240 2 C py - 10 0.296487 1 O py 4 -0.160935 1 O py + 23 1.801154 4 H s 25 -1.686521 5 H s + 18 1.187215 2 C py 17 -1.059321 2 C px + 7 -0.292282 1 O py 6 0.260796 1 O px + 15 -0.242684 2 C py 10 0.221229 1 O py + 14 0.216541 2 C px 9 -0.197397 1 O px Vector 13 Occ=0.000000D+00 E= 3.565989D-01 Symmetry=e - MO Center= -2.2D-01, 2.1D-01, -8.1D-01, r^2= 3.4D+00 + MO Center= 1.9D-01, 2.4D-01, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.951409 4 H s 17 1.591081 2 C px - 21 -1.417095 3 H s 25 -0.534314 5 H s - 6 -0.391711 1 O px 14 -0.325240 2 C px - 9 0.296487 1 O px 3 -0.160935 1 O px + 21 2.013610 3 H s 17 -1.187215 2 C px + 25 -1.106081 5 H s 18 -1.059321 2 C py + 23 -0.907529 4 H s 6 0.292282 1 O px + 7 0.260796 1 O py 14 0.242684 2 C px + 9 -0.221229 1 O px 15 0.216541 2 C py Vector 14 Occ=0.000000D+00 E= 3.951660D-01 Symmetry=a1 - MO Center= -4.7D-16, 2.8D-16, -4.1D-01, r^2= 3.5D+00 + MO Center= -2.8D-16, -6.9D-18, 4.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.586926 2 C s 19 1.126660 2 C pz - 2 -1.067279 1 O s 8 0.808656 1 O pz - 11 -0.568511 1 O pz 21 -0.563483 3 H s + 13 1.586926 2 C s 19 -1.126660 2 C pz + 2 -1.067279 1 O s 8 -0.808656 1 O pz + 11 0.568511 1 O pz 21 -0.563483 3 H s 23 -0.563483 4 H s 25 -0.563483 5 H s - 5 0.287651 1 O pz 12 -0.223400 2 C s + 5 -0.287651 1 O pz 12 -0.223400 2 C s Vector 15 Occ=0.000000D+00 E= 8.063613D-01 Symmetry=e - MO Center= -2.3D-01, -7.7D-03, -4.8D-01, r^2= 2.6D+00 + MO Center= 2.2D-01, -5.2D-02, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.760914 2 C py 17 0.764476 2 C px - 15 0.756666 2 C py 10 -0.414193 1 O py - 20 -0.410203 3 H s 21 -0.392805 3 H s - 24 0.345270 5 H s 25 0.330627 5 H s - 14 0.328496 2 C px 7 -0.222640 1 O py + 17 1.846251 2 C px 14 0.793335 2 C px + 18 -0.525928 2 C py 24 0.440925 5 H s + 9 -0.434265 1 O px 25 0.422224 5 H s + 6 -0.233430 1 O px 15 -0.225992 2 C py + 22 -0.226463 4 H s 23 -0.216858 4 H s Vector 16 Occ=0.000000D+00 E= 8.063613D-01 Symmetry=e - MO Center= 2.3D-01, 7.7D-03, -4.8D-01, r^2= 2.6D+00 + MO Center= -2.2D-01, 5.2D-02, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.760914 2 C px 18 -0.764476 2 C py - 14 0.756666 2 C px 22 0.436173 4 H s - 23 0.417674 4 H s 9 -0.414193 1 O px - 15 -0.328496 2 C py 24 -0.274320 5 H s - 25 -0.262685 5 H s 6 -0.222640 1 O px + 18 1.846251 2 C py 15 0.793335 2 C py + 17 0.525928 2 C px 10 -0.434265 1 O py + 20 -0.385317 3 H s 22 0.378388 4 H s + 21 -0.368974 3 H s 23 0.362339 4 H s + 7 -0.233430 1 O py 14 0.225992 2 C px Vector 17 Occ=0.000000D+00 E= 8.441734D-01 Symmetry=a1 - MO Center= 1.6D-17, -1.4D-17, -3.0D-01, r^2= 1.4D+00 + MO Center= 5.5D-17, 2.0D-17, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.072498 2 C pz 19 1.029885 2 C pz - 13 -0.507889 2 C s 5 -0.392344 1 O pz - 12 0.323701 2 C s 21 0.284458 3 H s - 23 0.284458 4 H s 25 0.284458 5 H s - 2 -0.270460 1 O s 8 -0.258137 1 O pz + 13 0.507889 2 C s 5 -0.392344 1 O pz + 12 -0.323701 2 C s 21 -0.284458 3 H s + 23 -0.284458 4 H s 25 -0.284458 5 H s + 2 0.270460 1 O s 8 -0.258137 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20252106 + x = 0.00000000 y = 0.00000000 z = -0.20252104 moments of inertia (a.u.) ------------------ - 69.476392004168 0.000000000000 0.000000000000 - 0.000000000000 69.476392004168 0.000000000000 - 0.000000000000 0.000000000000 10.988353243675 + 69.476395656475 0.000000000000 0.000000000000 + 0.000000000000 69.476395656475 0.000000000000 + 0.000000000000 0.000000000000 10.988353299679 Mulliken analysis of the total density -------------------------------------- @@ -5483,14 +5488,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.165461 0.000000 -0.622848 + 1 0 0 1 2.165461 0.000000 0.622848 - 2 2 0 0 -11.849788 0.000000 5.451518 + 2 2 0 0 -11.849788 0.000000 5.451519 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.849788 0.000000 5.451518 + 2 0 2 0 -11.849788 0.000000 5.451519 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.668379 0.000000 30.555431 + 2 0 0 2 -15.668379 0.000000 30.555432 Parallel integral file used 4 records with 0 large values @@ -5511,11 +5516,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.83458628 - 2 c 6.0000 0.00000000 0.00000000 -0.58447797 - 3 h 1.0000 0.71351325 0.71351325 -1.00135332 - 4 h 1.0000 -0.97467723 0.26116398 -1.00135332 - 5 h 1.0000 0.26116398 -0.97467723 -1.00135332 + 1 o 8.0000 0.00000000 0.00000000 -0.83458589 + 2 c 6.0000 0.00000000 0.00000000 0.58447896 + 3 h 1.0000 0.71351343 0.71351343 1.00135286 + 4 h 1.0000 0.26116404 -0.97467746 1.00135286 + 5 h 1.0000 -0.97467746 0.26116404 1.00135286 Atomic Mass ----------- @@ -5525,13 +5530,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5945312572 + Effective nuclear repulsion energy (a.u.) 33.5945279011 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.3132456388 + 0.0000000000 0.0000000000 -0.3132310761 Symmetry information -------------------- @@ -5569,11 +5574,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.57713938 1.720 - 2 0.00000000 0.00000000 -1.10450320 2.000 - 3 1.34834453 1.34834453 -1.89228340 1.300 - 4 -1.84187289 0.49352835 -1.89228340 1.300 - 5 0.49352835 -1.84187289 -1.89228340 1.300 + 1 0.00000000 0.00000000 -1.57713864 1.720 + 2 0.00000000 0.00000000 1.10450508 2.000 + 3 1.34834486 1.34834486 1.89228252 1.300 + 4 0.49352847 -1.84187334 1.89228252 1.300 + 5 -1.84187334 0.49352847 1.89228252 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -5602,8 +5607,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = -1.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs - output vectors = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.movecs use symmetry = T symmetry adapt = T @@ -5625,7 +5630,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 14 - Forming initial guess at 10.9s + Forming initial guess at 10.4s Loading old vectors from job with title : @@ -5648,7 +5653,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 e 17 a1 - Starting SCF solution at 10.9s + Starting SCF solution at 10.4s @@ -5665,9 +5670,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 2.892D+03 #integrals = 1.727D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3co_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3co_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 @@ -5676,37 +5681,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -22.9008044313 1.84D-01 9.89D-02 3.8 - 2 -22.9066522282 1.08D-02 5.57D-03 3.9 - 3 -22.9066712441 4.39D-05 1.97D-05 3.9 + 1 -22.9008044094 1.84D-01 9.89D-02 3.3 + 2 -22.9066521827 1.08D-02 5.42D-03 3.3 + 3 -22.9066711985 4.39D-05 1.91D-05 3.4 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -23.0414896585 1.60D-01 8.13D-02 3.9 - 2 -23.0460992256 2.87D-02 1.63D-02 3.9 - 3 -23.0463254206 5.31D-03 2.91D-03 4.0 - 4 -23.0463383911 9.51D-04 5.04D-04 4.0 - 5 -23.0463398385 1.71D-04 9.08D-05 4.1 - 6 -23.0463400653 3.11D-05 1.73D-05 4.1 + 1 -23.0414896352 1.60D-01 8.13D-02 3.4 + 2 -23.0460992240 2.87D-02 1.63D-02 3.4 + 3 -23.0463254185 5.31D-03 2.91D-03 3.5 + 4 -23.0463383908 9.51D-04 5.04D-04 3.5 + 5 -23.0463398369 1.71D-04 9.08D-05 3.5 + 6 -23.0463400627 3.11D-05 1.73D-05 3.5 COSMO solvation results ----------------------- - gas phase energy = -22.9066712441 - sol phase energy = -23.0463400653 - (electrostatic) solvation energy = 0.1396688212 ( 87.64 kcal/mol) + gas phase energy = -22.9066711985 + sol phase energy = -23.0463400627 + (electrostatic) solvation energy = 0.1396688642 ( 87.64 kcal/mol) Final RHF results ------------------ - Total SCF energy = -23.046340065304 - One-electron energy = -84.460162023844 - Two-electron energy = 37.876683517743 - Nuclear repulsion energy = 20.221075109347 + Total SCF energy = -23.046340062706 + One-electron energy = -84.460161086755 + Two-electron energy = 37.876683353433 + Nuclear repulsion energy = 20.221074213319 - Time for solution = 0.3s + Time for solution = 0.2s @@ -5750,14 +5755,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 1 Occ=2.000000D+00 E=-1.206012D+00 Symmetry=a1 - MO Center= -4.3D-19, 4.3D-19, 4.9D-01, r^2= 6.7D-01 + MO Center= -2.6D-18, -4.2D-18, -4.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456847 1 O s 1 -0.394904 1 O s 12 -0.230159 2 C s Vector 2 Occ=2.000000D+00 E=-8.667438D-01 Symmetry=a1 - MO Center= 2.3D-17, 1.7D-18, -5.9D-01, r^2= 1.4D+00 + MO Center= -1.0D-17, -2.0D-17, 5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.426313 2 C s 2 0.279060 1 O s @@ -5765,153 +5770,155 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.150658 3 H s 22 -0.150658 4 H s 24 -0.150658 5 H s - Vector 3 Occ=2.000000D+00 E=-5.634427D-01 Symmetry=e - MO Center= -1.7D-01, 8.0D-02, -5.2D-01, r^2= 1.5D+00 + Vector 3 Occ=2.000000D+00 E=-5.634429D-01 Symmetry=e + MO Center= -1.9D-01, 1.8D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.403813 2 C px 22 0.251833 4 H s - 3 -0.211771 1 O px 17 -0.205214 2 C px - 23 0.187541 4 H s + 14 0.385750 2 C px 24 0.252002 5 H s + 3 -0.202298 1 O px 17 -0.196035 2 C px + 25 0.187666 5 H s - Vector 4 Occ=2.000000D+00 E=-5.634427D-01 Symmetry=e - MO Center= 1.7D-01, -8.0D-02, -5.2D-01, r^2= 1.5D+00 + Vector 4 Occ=2.000000D+00 E=-5.634429D-01 Symmetry=e + MO Center= 1.9D-01, -1.8D-02, 5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.403813 2 C py 24 0.229500 5 H s - 4 -0.211771 1 O py 20 -0.206688 3 H s - 18 -0.205214 2 C py 25 0.170909 5 H s - 21 -0.153921 3 H s + 15 0.385750 2 C py 20 -0.228678 3 H s + 22 0.207802 4 H s 4 -0.202298 1 O py + 18 -0.196035 2 C py 21 -0.170297 3 H s + 23 0.154750 4 H s - Vector 5 Occ=2.000000D+00 E=-4.741256D-01 Symmetry=a1 - MO Center= -8.7D-19, -3.5D-18, 4.9D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-4.741252D-01 Symmetry=a1 + MO Center= 5.2D-18, 1.7D-18, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450767 1 O pz 16 0.371491 2 C pz - 8 0.355387 1 O pz 2 0.207967 1 O s + 8 0.355387 1 O pz 2 -0.207967 1 O s Vector 6 Occ=2.000000D+00 E=-3.398151D-01 Symmetry=e - MO Center= -4.8D-02, 5.0D-02, 5.3D-01, r^2= 1.5D+00 + MO Center= 4.1D-02, -5.6D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.541390 1 O px 6 0.472712 1 O px - 23 0.256631 4 H s 21 -0.190591 3 H s - 9 0.169802 1 O px 22 0.156421 4 H s - 14 0.154210 2 C px + 4 0.539764 1 O py 7 0.471293 1 O py + 23 0.262043 4 H s 21 -0.173129 3 H s + 10 0.169293 1 O py 22 0.159719 4 H s + 15 0.153747 2 C py Vector 7 Occ=2.000000D+00 E=-3.398151D-01 Symmetry=e - MO Center= 4.8D-02, -5.0D-02, 5.3D-01, r^2= 1.5D+00 + MO Center= -4.1D-02, 5.6D-02, -5.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.541390 1 O py 7 0.472712 1 O py - 25 0.258204 5 H s 21 -0.186295 3 H s - 10 0.169802 1 O py 24 0.157379 5 H s - 15 0.154210 2 C py + 3 0.539764 1 O px 6 0.471293 1 O px + 25 0.251246 5 H s 21 -0.202625 3 H s + 9 0.169293 1 O px 14 0.153747 2 C px + 24 0.153139 5 H s Vector 8 Occ=0.000000D+00 E= 1.953742D-01 Symmetry=a1 - MO Center= 1.4D-17, -6.9D-18, 2.1D+00, r^2= 4.1D+00 + MO Center= -4.5D-17, -4.2D-17, -2.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.416718 1 O pz 13 0.676485 2 C s - 2 -0.531797 1 O s 19 0.318811 2 C pz - 21 0.150905 3 H s 23 0.150905 4 H s - 25 0.150905 5 H s + 11 1.416718 1 O pz 13 -0.676483 2 C s + 2 0.531797 1 O s 19 0.318812 2 C pz + 21 -0.150906 3 H s 23 -0.150906 4 H s + 25 -0.150906 5 H s - Vector 9 Occ=0.000000D+00 E= 2.186156D-01 Symmetry=e - MO Center= 5.2D-02, -7.3D-02, 9.5D-01, r^2= 6.0D+00 + Vector 9 Occ=0.000000D+00 E= 2.186157D-01 Symmetry=e + MO Center= -1.4D-02, -8.9D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.226022 1 O py 18 -0.602223 2 C py - 25 -0.360560 5 H s 7 -0.335794 1 O py - 21 0.236820 3 H s 4 -0.158407 1 O py + 10 1.096991 1 O py 9 -0.556830 1 O px + 18 -0.538843 2 C py 23 -0.358532 4 H s + 7 -0.300454 1 O py 17 0.273516 2 C px + 25 0.244768 5 H s 6 0.152510 1 O px - Vector 10 Occ=0.000000D+00 E= 2.186156D-01 Symmetry=e - MO Center= -5.2D-02, 7.3D-02, 9.5D-01, r^2= 6.0D+00 + Vector 10 Occ=0.000000D+00 E= 2.186157D-01 Symmetry=e + MO Center= 1.4D-02, 8.9D-02, -9.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.226022 1 O px 17 -0.602223 2 C px - 23 -0.344898 4 H s 6 -0.335794 1 O px - 21 0.279610 3 H s 3 -0.158407 1 O px + 9 1.096991 1 O px 10 0.556830 1 O py + 17 -0.538843 2 C px 21 0.348315 3 H s + 6 -0.300454 1 O px 18 -0.273516 2 C py + 25 -0.272681 5 H s 7 -0.152510 1 O py Vector 11 Occ=0.000000D+00 E= 2.851092D-01 Symmetry=a1 - MO Center= -1.5D-15, -1.7D-15, -8.6D-01, r^2= 3.7D+00 + MO Center= 1.1D-16, -1.7D-16, 8.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 2.564183 2 C s 21 -1.515903 3 H s - 23 -1.515903 4 H s 25 -1.515903 5 H s - 19 -1.204163 2 C pz 2 0.310816 1 O s - 12 -0.257504 2 C s 11 -0.215076 1 O pz - 16 0.202872 2 C pz + 13 2.564183 2 C s 21 -1.515902 3 H s + 23 -1.515902 4 H s 25 -1.515902 5 H s + 19 1.204160 2 C pz 2 0.310815 1 O s + 12 -0.257504 2 C s 11 0.215074 1 O pz + 16 -0.202872 2 C pz Vector 12 Occ=0.000000D+00 E= 3.566029D-01 Symmetry=e - MO Center= 3.0D-01, 7.1D-02, -8.1D-01, r^2= 3.4D+00 + MO Center= -3.0D-01, -5.5D-02, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.942388 3 H s 25 -1.446986 5 H s - 18 -1.390175 2 C py 17 -0.777154 2 C px - 23 -0.495402 4 H s 7 0.341636 1 O py - 15 0.283643 2 C py 10 -0.259126 1 O py - 6 0.190986 1 O px 14 0.158566 2 C px + 25 1.969637 5 H s 17 1.410849 2 C px + 23 -1.367485 4 H s 18 -0.738963 2 C py + 21 -0.602152 3 H s 6 -0.346716 1 O px + 14 -0.287861 2 C px 9 0.262980 1 O px + 7 0.181600 1 O py 15 0.150773 2 C py Vector 13 Occ=0.000000D+00 E= 3.566029D-01 Symmetry=e - MO Center= -3.0D-01, -7.1D-02, -8.1D-01, r^2= 3.4D+00 + MO Center= 3.0D-01, 5.5D-02, 8.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.956856 4 H s 25 -1.407459 5 H s - 17 1.390175 2 C px 18 -0.777154 2 C py - 21 -0.549397 3 H s 6 -0.341636 1 O px - 14 -0.283643 2 C px 9 0.259126 1 O px - 7 0.190986 1 O py 15 0.158566 2 C py + 21 1.926689 3 H s 23 -1.484824 4 H s + 18 -1.410849 2 C py 17 -0.738963 2 C px + 25 -0.441865 5 H s 7 0.346716 1 O py + 15 0.287861 2 C py 10 -0.262980 1 O py + 6 0.181600 1 O px 14 0.150773 2 C px - Vector 14 Occ=0.000000D+00 E= 3.952088D-01 Symmetry=a1 - MO Center= -8.0D-16, 4.8D-16, -4.1D-01, r^2= 3.5D+00 + Vector 14 Occ=0.000000D+00 E= 3.952089D-01 Symmetry=a1 + MO Center= 2.4D-16, -7.6D-16, 4.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.591024 2 C s 19 1.124756 2 C pz - 2 -1.065930 1 O s 8 0.808682 1 O pz - 11 -0.569224 1 O pz 21 -0.566825 3 H s - 23 -0.566825 4 H s 25 -0.566825 5 H s - 5 0.287912 1 O pz 12 -0.224213 2 C s + 13 1.591028 2 C s 19 -1.124754 2 C pz + 2 -1.065928 1 O s 8 -0.808682 1 O pz + 11 0.569224 1 O pz 21 -0.566828 3 H s + 23 -0.566828 4 H s 25 -0.566828 5 H s + 5 -0.287912 1 O pz 12 -0.224214 2 C s - Vector 15 Occ=0.000000D+00 E= 8.061333D-01 Symmetry=e - MO Center= 1.2D-01, -1.9D-01, -4.8D-01, r^2= 2.6D+00 + Vector 15 Occ=0.000000D+00 E= 8.061331D-01 Symmetry=e + MO Center= 2.1D-01, 9.9D-02, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.908822 2 C px 14 0.819889 2 C px - 9 -0.448549 1 O px 22 0.411099 4 H s - 23 0.394168 4 H s 20 -0.343635 3 H s - 21 -0.329483 3 H s 6 -0.241297 1 O px - 18 0.207335 2 C py + 17 1.564799 2 C px 18 -1.112653 2 C py + 14 0.672122 2 C px 15 -0.477913 2 C py + 24 0.413243 5 H s 25 0.396225 5 H s + 9 -0.367708 1 O px 22 -0.339821 4 H s + 23 -0.325826 4 H s 10 0.261459 1 O py - Vector 16 Occ=0.000000D+00 E= 8.061333D-01 Symmetry=e - MO Center= -1.2D-01, 1.9D-01, -4.8D-01, r^2= 2.6D+00 + Vector 16 Occ=0.000000D+00 E= 8.061331D-01 Symmetry=e + MO Center= -2.1D-01, -9.9D-02, 4.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.908822 2 C py 15 0.819889 2 C py - 10 -0.448549 1 O py 24 0.435746 5 H s - 25 0.417800 5 H s 20 -0.276298 3 H s - 21 -0.264919 3 H s 7 -0.241297 1 O py - 17 -0.207335 2 C px 22 -0.159448 4 H s + 18 1.564799 2 C py 17 1.112653 2 C px + 15 0.672122 2 C py 14 0.477913 2 C px + 20 -0.434782 3 H s 21 -0.416876 3 H s + 10 -0.367708 1 O py 22 0.280976 4 H s + 23 0.269405 4 H s 9 -0.261459 1 O px - Vector 17 Occ=0.000000D+00 E= 8.438318D-01 Symmetry=a1 - MO Center= 3.4D-17, -6.3D-17, -3.0D-01, r^2= 1.4D+00 + Vector 17 Occ=0.000000D+00 E= 8.438313D-01 Symmetry=a1 + MO Center= 3.0D-17, -1.9D-17, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.072530 2 C pz 19 1.029264 2 C pz - 13 -0.507561 2 C s 5 -0.391960 1 O pz - 12 0.322543 2 C s 21 0.283956 3 H s - 23 0.283956 4 H s 25 0.283956 5 H s - 2 -0.270640 1 O s 8 -0.257469 1 O pz + 13 0.507560 2 C s 5 -0.391960 1 O pz + 12 -0.322542 2 C s 21 -0.283955 3 H s + 23 -0.283955 4 H s 25 -0.283955 5 H s + 2 0.270640 1 O s 8 -0.257469 1 O pz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.20152218 + x = 0.00000000 y = 0.00000000 z = -0.20152115 moments of inertia (a.u.) ------------------ - 69.487716264112 0.000000000000 0.000000000000 - 0.000000000000 69.487716264112 0.000000000000 - 0.000000000000 0.000000000000 10.993554547043 + 69.487734117121 0.000000000000 0.000000000000 + 0.000000000000 69.487734117121 0.000000000000 + 0.000000000000 0.000000000000 10.993559899291 Mulliken analysis of the total density -------------------------------------- @@ -5933,14 +5940,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -2.166505 0.000000 -0.632027 + 1 0 0 1 2.166506 0.000000 0.632036 - 2 2 0 0 -11.847678 0.000000 5.454099 + 2 2 0 0 -11.847676 0.000000 5.454102 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -11.847678 0.000000 5.454099 + 2 0 2 0 -11.847676 0.000000 5.454102 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -15.666734 0.000000 30.546130 + 2 0 0 2 -15.666733 0.000000 30.546123 Parallel integral file used 4 records with 0 large values @@ -5959,11 +5966,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.577139 0.000000 0.000000 0.000050 - 2 c 0.000000 0.000000 -1.104503 0.000000 0.000000 -0.000747 - 3 h 1.348345 1.348345 -1.892283 -0.000033 -0.000033 0.000232 - 4 h -1.841873 0.493528 -1.892283 0.000045 -0.000012 0.000232 - 5 h 0.493528 -1.841873 -1.892283 -0.000012 0.000045 0.000232 + 1 o 0.000000 0.000000 -1.577139 0.000000 0.000000 -0.000050 + 2 c 0.000000 0.000000 1.104505 0.000000 0.000000 0.000748 + 3 h 1.348345 1.348345 1.892283 -0.000033 -0.000033 -0.000233 + 4 h 0.493528 -1.841873 1.892283 -0.000012 0.000045 -0.000233 + 5 h -1.841873 0.493528 1.892283 0.000045 -0.000012 -0.000233 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | @@ -5975,7 +5982,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -23.04634007 -2.5D-07 0.00013 0.00011 0.00032 0.00085 11.8 +@ 6 -23.04634006 -2.4D-07 0.00013 0.00011 0.00032 0.00085 11.2 ok ok ok ok @@ -5991,12 +5998,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.09178 -0.00013 3 Stretch 2 4 1.09178 -0.00013 4 Stretch 2 5 1.09178 -0.00013 - 5 Bend 1 2 3 112.44710 -0.00010 - 6 Bend 1 2 4 112.44710 -0.00010 - 7 Bend 1 2 5 112.44710 -0.00010 - 8 Bend 3 2 4 106.33831 0.00011 - 9 Bend 3 2 5 106.33831 0.00011 - 10 Bend 4 2 5 106.33831 0.00011 + 5 Bend 1 2 3 112.44703 -0.00010 + 6 Bend 1 2 4 112.44703 -0.00010 + 7 Bend 1 2 5 112.44703 -0.00010 + 8 Bend 3 2 4 106.33839 0.00011 + 9 Bend 3 2 5 106.33839 0.00011 + 10 Bend 4 2 5 106.33839 0.00011 ---------------------- @@ -6006,7 +6013,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -23.04634007 -2.5D-07 0.00013 0.00011 0.00032 0.00085 11.8 +@ 6 -23.04634006 -2.4D-07 0.00013 0.00011 0.00032 0.00085 11.2 ok ok ok ok @@ -6022,12 +6029,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.09178 -0.00013 3 Stretch 2 4 1.09178 -0.00013 4 Stretch 2 5 1.09178 -0.00013 - 5 Bend 1 2 3 112.44710 -0.00010 - 6 Bend 1 2 4 112.44710 -0.00010 - 7 Bend 1 2 5 112.44710 -0.00010 - 8 Bend 3 2 4 106.33831 0.00011 - 9 Bend 3 2 5 106.33831 0.00011 - 10 Bend 4 2 5 106.33831 0.00011 + 5 Bend 1 2 3 112.44703 -0.00010 + 6 Bend 1 2 4 112.44703 -0.00010 + 7 Bend 1 2 5 112.44703 -0.00010 + 8 Bend 3 2 4 106.33839 0.00011 + 9 Bend 3 2 5 106.33839 0.00011 + 10 Bend 4 2 5 106.33839 0.00011 @@ -6038,11 +6045,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.83458628 - 2 c 6.0000 0.00000000 0.00000000 -0.58447797 - 3 h 1.0000 0.71351325 0.71351325 -1.00135332 - 4 h 1.0000 -0.97467723 0.26116398 -1.00135332 - 5 h 1.0000 0.26116398 -0.97467723 -1.00135332 + 1 o 8.0000 0.00000000 0.00000000 -0.83458589 + 2 c 6.0000 0.00000000 0.00000000 0.58447896 + 3 h 1.0000 0.71351343 0.71351343 1.00135286 + 4 h 1.0000 0.26116404 -0.97467746 1.00135286 + 5 h 1.0000 -0.97467746 0.26116404 1.00135286 Atomic Mass ----------- @@ -6052,13 +6059,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5945312572 + Effective nuclear repulsion energy (a.u.) 33.5945279011 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.3132456388 + 0.0000000000 0.0000000000 -0.3132310761 Symmetry information -------------------- @@ -6089,12 +6096,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.09178 -0.00918 3 Stretch 2 4 1.09178 -0.00918 4 Stretch 2 5 1.09178 -0.00918 - 5 Bend 1 2 3 112.44710 -0.87088 - 6 Bend 1 2 4 112.44710 -0.87088 - 7 Bend 1 2 5 112.44710 -0.87088 - 8 Bend 3 2 4 106.33831 0.97293 - 9 Bend 3 2 5 106.33831 0.97293 - 10 Bend 4 2 5 106.33831 0.97293 + 5 Bend 1 2 3 112.44703 -0.87095 + 6 Bend 1 2 4 112.44703 -0.87095 + 7 Bend 1 2 5 112.44703 -0.87095 + 8 Bend 3 2 4 106.33839 0.97301 + 9 Bend 3 2 5 106.33839 0.97301 + 10 Bend 4 2 5 106.33839 0.97301 ============================================================================== internuclear distances @@ -6129,7 +6136,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 4.1s wall: 10.7s + Task times cpu: 3.6s wall: 10.2s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -6140,10 +6147,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 8686 8686 5.74e+04 1.53e+04 4.39e+04 0 0 4045 -number of processes/call 1.19e+00 1.22e+00 1.12e+00 0.00e+00 0.00e+00 -bytes total: 3.44e+07 1.90e+07 1.35e+07 0.00e+00 0.00e+00 3.24e+04 -bytes remote: 5.90e+06 1.90e+06 4.09e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 8686 8686 5.96e+04 1.53e+04 4.75e+04 0 0 4710 +number of processes/call 1.18e+00 1.22e+00 1.11e+00 0.00e+00 0.00e+00 +bytes total: 3.46e+07 1.90e+07 1.40e+07 0.00e+00 0.00e+00 3.77e+04 +bytes remote: 6.04e+06 1.90e+06 4.52e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 44432 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -6185,17 +6192,18 @@ MA usage statistics: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, - D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, - M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, - Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, - M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. H. van Lenthe, A. Wong, Z. Zhang. + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z.Zhang. - Total times cpu: 4.2s wall: 11.8s + Total times cpu: 3.6s wall: 11.3s diff --git a/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.out b/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.out index 58949c26ca..090d77639d 100644 --- a/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.out +++ b/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.out @@ -82,17 +82,17 @@ task dft optimize --------------- hostname = arcen - program = /home/d3y133/nwchem-dev/nwchem-ref/QA/../bin/LINUX64/nwchem - date = Wed Aug 28 15:55:29 2013 + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 24 14:25:51 2013 - compiled = Wed_Aug_28_14:31:40_2013 - source = /home/d3y133/nwchem-dev/nwchem-ref + compiled = Tue_Sep_24_14:15:10_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 nwchem branch = Development - nwchem revision = 24360 - ga revision = 10388 + nwchem revision = 24582 + ga revision = 10418 input = cosmo_h3co_gp.nw prefix = h3cona_dat. - data base = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3cona_dat.db + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.db status = startup nproc = 4 time left = -1s @@ -113,8 +113,8 @@ task dft optimize Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir @@ -142,11 +142,11 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.79341743 - 2 c 6.0000 0.00000000 0.00000000 -0.55999407 - 3 h 1.0000 0.71491134 0.71491134 -0.99579167 - 4 h 1.0000 -0.97658705 0.26167571 -0.99579167 - 5 h 1.0000 0.26167571 -0.97658705 -0.99579167 + 1 o 8.0000 0.00000000 0.00000000 -0.79341743 + 2 c 6.0000 0.00000000 0.00000000 0.55999407 + 3 h 1.0000 0.71491134 0.71491134 0.99579167 + 4 h 1.0000 0.26167571 -0.97658705 0.99579167 + 5 h 1.0000 -0.97658705 0.26167571 0.99579167 Atomic Mass ----------- @@ -201,11 +201,11 @@ task dft optimize ------------------- 5 geometry - o 0.00000000 0.00000000 0.79341743 - c 0.00000000 0.00000000 -0.55999407 - h 0.71491134 0.71491134 -0.99579167 - h -0.97658705 0.26167571 -0.99579167 - h 0.26167571 -0.97658705 -0.99579167 + o 0.00000000 0.00000000 -0.79341743 + c 0.00000000 0.00000000 0.55999407 + h 0.71491134 0.71491134 0.99579167 + h 0.26167571 -0.97658705 0.99579167 + h -0.97658705 0.26167571 0.99579167 ============================================================================== internuclear distances @@ -240,7 +240,7 @@ task dft optimize library name resolved from: environment - library file name is: + library file name is: @@ -330,6 +330,24 @@ task dft optimize + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -353,11 +371,11 @@ task dft optimize -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.49934154 1.720 - 2 0.00000000 0.00000000 -1.05823535 2.000 - 3 1.35098654 1.35098654 -1.88177340 1.300 - 4 -1.84548193 0.49449539 -1.88177340 1.300 - 5 0.49449539 -1.84548193 -1.88177340 1.300 + 1 0.00000000 0.00000000 -1.49934154 1.720 + 2 0.00000000 0.00000000 1.05823535 2.000 + 3 1.35098654 1.35098654 1.88177340 1.300 + 4 0.49449539 -1.84548193 1.88177340 1.300 + 5 -1.84548193 0.49449539 1.88177340 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -479,18 +497,18 @@ task dft optimize #quartets = 6.629D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3cona_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 326 + Max. records in memory = 2 Max. records in file = 7261 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-ref/QA/scratchdir/h3cona_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 1743 + Max. records in memory = 7 Max. recs in file = 38726 Memory utilization after 1st SCF pass: @@ -500,14 +518,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -114.9403144055 -1.49D+02 3.53D-02 1.02D+00 0.2 - d= 0,ls=0.0,diis 2 -114.9325506774 7.76D-03 2.14D-02 1.14D+00 0.3 - d= 0,ls=0.0,diis 3 -115.0637142311 -1.31D-01 2.14D-03 8.33D-03 0.3 - d= 0,ls=0.0,diis 4 -115.0645941949 -8.80D-04 1.21D-03 1.33D-03 0.4 - d= 0,ls=0.0,diis 5 -115.0646703143 -7.61D-05 6.73D-04 3.87D-04 0.5 + d= 0,ls=0.0,diis 1 -114.9403144171 -1.49D+02 3.53D-02 1.02D+00 0.2 + d= 0,ls=0.0,diis 2 -114.9325507411 7.76D-03 2.14D-02 1.14D+00 0.3 + d= 0,ls=0.0,diis 3 -115.0637142750 -1.31D-01 2.14D-03 8.33D-03 0.3 + d= 0,ls=0.0,diis 4 -115.0645942444 -8.80D-04 1.21D-03 1.33D-03 0.4 + d= 0,ls=0.0,diis 5 -115.0646703711 -7.61D-05 6.73D-04 3.87D-04 0.4 Resetting Diis - d= 0,ls=0.0,diis 6 -115.0647112501 -4.09D-05 1.58D-05 3.64D-07 0.5 - d= 0,ls=0.0,diis 7 -115.0647112940 -4.39D-08 6.08D-06 1.17D-08 0.6 + d= 0,ls=0.0,diis 6 -115.0647113073 -4.09D-05 1.58D-05 3.64D-07 0.5 + d= 0,ls=0.0,diis 7 -115.0647113512 -4.39D-08 6.08D-06 1.17D-08 0.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 12.89 12887277 @@ -516,22 +534,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -115.1890070074 -1.24D-01 1.31D-02 7.17D-03 0.7 - d= 0,ls=0.0,diis 2 -115.1909507537 -1.94D-03 2.06D-03 9.07D-03 0.8 - d= 0,ls=0.0,diis 3 -115.1918112821 -8.61D-04 6.02D-04 3.02D-04 0.9 - d= 0,ls=0.0,diis 4 -115.1918219434 -1.07D-05 1.72D-04 5.91D-05 1.0 - d= 0,ls=0.0,diis 5 -115.1918208111 1.13D-06 4.47D-05 7.66D-06 1.1 - d= 0,ls=0.0,diis 6 -115.1918230512 -2.24D-06 3.81D-06 1.92D-08 1.2 - d= 0,ls=0.0,diis 7 -115.1918229654 8.58D-08 4.12D-07 3.20D-10 1.3 + d= 0,ls=0.0,diis 1 -115.1890070176 -1.24D-01 1.31D-02 7.17D-03 0.7 + d= 0,ls=0.0,diis 2 -115.1909507411 -1.94D-03 2.06D-03 9.07D-03 0.8 + d= 0,ls=0.0,diis 3 -115.1918112751 -8.61D-04 6.02D-04 3.02D-04 0.9 + d= 0,ls=0.0,diis 4 -115.1918219324 -1.07D-05 1.72D-04 5.91D-05 1.0 + d= 0,ls=0.0,diis 5 -115.1918208002 1.13D-06 4.47D-05 7.66D-06 1.0 + d= 0,ls=0.0,diis 6 -115.1918230427 -2.24D-06 3.81D-06 1.92D-08 1.1 + d= 0,ls=0.0,diis 7 -115.1918229445 9.81D-08 4.08D-07 3.20D-10 1.2 - Total DFT energy = -115.191822965412 - One electron energy = -235.230390184669 - Coulomb energy = 96.685613633788 - Exchange-Corr. energy = -15.447293245488 + Total DFT energy = -115.191822944538 + One electron energy = -235.230384739617 + Coulomb energy = 96.685608576302 + Exchange-Corr. energy = -15.447292900871 Nuclear repulsion energy = 34.505872551266 - Numeric. integr. density = 17.999999955329 + Numeric. integr. density = 17.999999820713 Total iterative time = 1.2s @@ -539,9 +557,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 COSMO solvation results ----------------------- - gas phase energy = -115.0647112940 - sol phase energy = -115.1918229654 - (electrostatic) solvation energy = 0.1271116714 ( 79.76 kcal/mol) + gas phase energy = -115.0647113512 + sol phase energy = -115.1918229445 + (electrostatic) solvation energy = 0.1271115933 ( 79.76 kcal/mol) Occupations of the irreducible representations ---------------------------------------------- @@ -557,171 +575,173 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.897267D+01 Symmetry=a1 - MO Center= 2.5D-24, 3.3D-24, 7.9D-01, r^2= 1.5D-02 + MO Center= 2.0D-19, 2.7D-19, -7.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992900 1 O s Vector 2 Occ=2.000000D+00 E=-1.016531D+01 Symmetry=a1 - MO Center= -5.8D-19, -2.0D-18, -5.6D-01, r^2= 2.8D-02 + MO Center= 1.7D-21, -2.5D-21, 5.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992924 2 C s - Vector 3 Occ=2.000000D+00 E=-8.491534D-01 Symmetry=a1 - MO Center= -2.4D-17, -6.3D-18, 3.7D-01, r^2= 6.8D-01 + Vector 3 Occ=2.000000D+00 E=-8.491538D-01 Symmetry=a1 + MO Center= -1.1D-18, 3.3D-18, -3.7D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.416154 1 O s 2 0.405192 1 O s 17 0.220297 2 C s 1 -0.189914 1 O s Vector 4 Occ=2.000000D+00 E=-5.856792D-01 Symmetry=a1 - MO Center= -1.9D-17, 1.0D-16, -6.2D-01, r^2= 1.4D+00 + MO Center= -2.1D-17, -1.4D-17, 6.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.310419 2 C s 6 0.296943 1 O s - 21 -0.280320 2 C s 2 0.220158 1 O s - 20 0.204025 2 C pz 16 0.154196 2 C s + 17 -0.310419 2 C s 6 0.296942 1 O s + 21 -0.280319 2 C s 2 0.220159 1 O s + 20 -0.204025 2 C pz 16 0.154196 2 C s Vector 5 Occ=2.000000D+00 E=-3.742503D-01 Symmetry=e - MO Center= -2.1D-01, -2.1D-03, -6.0D-01, r^2= 1.4D+00 + MO Center= 2.1D-01, -4.0D-02, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.394272 2 C px 33 -0.243405 4 H s - 34 -0.235576 4 H s 22 0.173249 2 C px - 19 -0.165670 2 C py 3 0.163601 1 O px - 35 0.150547 5 H s + 19 0.408989 2 C py 31 0.216907 3 H s + 32 0.209931 3 H s 33 -0.208353 4 H s + 34 -0.201653 4 H s 23 0.179714 2 C py + 4 0.169708 1 O py Vector 6 Occ=2.000000D+00 E=-3.742503D-01 Symmetry=e - MO Center= 2.1D-01, 2.1D-03, -6.0D-01, r^2= 1.4D+00 + MO Center= -2.1D-01, 4.0D-02, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.394272 2 C py 31 0.227448 3 H s - 32 0.220133 3 H s 35 -0.194142 5 H s - 36 -0.187897 5 H s 23 0.173249 2 C py - 18 0.165670 2 C px 4 0.163601 1 O py + 18 0.408989 2 C px 35 -0.245524 5 H s + 36 -0.237628 5 H s 22 0.179714 2 C px + 3 0.169708 1 O px - Vector 7 Occ=2.000000D+00 E=-2.948519D-01 Symmetry=a1 - MO Center= -2.3D-17, -1.7D-18, 5.6D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-2.948522D-01 Symmetry=a1 + MO Center= -6.1D-17, -4.6D-17, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.481343 1 O pz 6 0.453121 1 O s - 20 -0.362314 2 C pz 9 0.297819 1 O pz + 5 0.481344 1 O pz 6 -0.453119 1 O s + 20 -0.362314 2 C pz 9 0.297820 1 O pz - Vector 8 Occ=2.000000D+00 E=-1.360805D-01 Symmetry=e - MO Center= -2.2D-02, 7.4D-02, 4.8D-01, r^2= 1.3D+00 + Vector 8 Occ=2.000000D+00 E=-1.360809D-01 Symmetry=e + MO Center= -1.2D-02, -7.6D-02, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.559396 1 O px 7 0.480026 1 O px - 34 0.293579 4 H s 32 -0.289391 3 H s + 4 0.514256 1 O py 8 0.441290 1 O py + 34 0.329230 4 H s 3 -0.262218 1 O px + 7 -0.225013 1 O px 36 -0.225307 5 H s + 33 0.154854 4 H s - Vector 9 Occ=2.000000D+00 E=-1.360805D-01 Symmetry=e - MO Center= 2.2D-02, -7.4D-02, 4.8D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.360809D-01 Symmetry=e + MO Center= 1.2D-02, 7.6D-02, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.559396 1 O py 8 0.480026 1 O py - 36 0.336578 5 H s 32 -0.171915 3 H s - 34 -0.164662 4 H s 35 0.158311 5 H s + 3 0.514256 1 O px 7 0.441290 1 O px + 32 -0.320162 3 H s 4 0.262218 1 O py + 36 0.250080 5 H s 8 0.225013 1 O py + 31 -0.150589 3 H s - Vector 10 Occ=0.000000D+00 E= 1.385394D-01 Symmetry=a1 - MO Center= 2.8D-17, 0.0D+00, -1.1D+00, r^2= 3.4D+00 + Vector 10 Occ=0.000000D+00 E= 1.385397D-01 Symmetry=a1 + MO Center= -2.0D-14, -8.5D-15, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.323984 2 C s 32 -1.191129 3 H s - 34 -1.191129 4 H s 36 -1.191129 5 H s - 24 -0.752989 2 C pz 20 -0.218448 2 C pz - 17 0.151414 2 C s + 21 2.324004 2 C s 32 -1.191130 3 H s + 34 -1.191130 4 H s 36 -1.191130 5 H s + 24 0.752971 2 C pz 20 0.218447 2 C pz + 17 0.151412 2 C s Vector 11 Occ=0.000000D+00 E= 2.116709D-01 Symmetry=e - MO Center= 1.3D-01, 4.3D-01, -9.1D-01, r^2= 2.8D+00 + MO Center= -2.0D-01, -4.1D-01, 9.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.718281 3 H s 34 -1.236041 4 H s - 22 -1.158725 2 C px 23 -0.690382 2 C py - 36 -0.482240 5 H s 18 -0.393372 2 C px - 7 0.272205 1 O px 19 -0.234376 2 C py - 8 0.162183 1 O py + 34 1.661955 4 H s 36 -1.364687 5 H s + 23 1.100188 2 C py 22 -0.780287 2 C px + 19 0.373502 2 C py 32 -0.297268 3 H s + 18 -0.264899 2 C px 8 -0.258453 1 O py + 7 0.183303 1 O px Vector 12 Occ=0.000000D+00 E= 2.116709D-01 Symmetry=e - MO Center= -1.3D-01, -4.3D-01, -9.1D-01, r^2= 2.8D+00 + MO Center= 2.0D-01, 4.1D-01, 9.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.705679 5 H s 34 -1.270471 4 H s - 23 1.158725 2 C py 22 -0.690382 2 C px - 32 -0.435208 3 H s 19 0.393372 2 C py - 8 -0.272205 1 O py 18 -0.234376 2 C px - 7 0.162183 1 O px + 32 1.747433 3 H s 36 -1.131158 5 H s + 22 -1.100188 2 C px 23 -0.780287 2 C py + 34 -0.616275 4 H s 18 -0.373502 2 C px + 19 -0.264899 2 C py 7 0.258453 1 O px + 8 0.183303 1 O py - Vector 13 Occ=0.000000D+00 E= 2.523561D-01 Symmetry=a1 - MO Center= -2.9D-16, 1.7D-16, -5.6D-01, r^2= 2.5D+00 + Vector 13 Occ=0.000000D+00 E= 2.523575D-01 Symmetry=a1 + MO Center= 2.0D-15, -2.0D-15, 5.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.673830 1 O s 24 -1.624624 2 C pz - 21 -1.530123 2 C s 9 -0.931598 1 O pz - 5 -0.267136 1 O pz + 6 1.673817 1 O s 24 1.624625 2 C pz + 21 -1.530097 2 C s 9 0.931593 1 O pz + 5 0.267137 1 O pz - Vector 14 Occ=0.000000D+00 E= 6.107996D-01 Symmetry=e - MO Center= 2.5D-01, 1.7D-02, -5.0D-01, r^2= 2.0D+00 + Vector 14 Occ=0.000000D+00 E= 6.108016D-01 Symmetry=e + MO Center= 2.1D-01, 1.3D-01, 5.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.628457 2 C px 23 -0.740803 2 C py - 18 -0.686231 2 C px 34 0.492057 4 H s - 33 0.449049 4 H s 36 -0.317043 5 H s - 19 0.312174 2 C py 35 -0.289332 5 H s - 7 -0.234177 1 O px 3 -0.179134 1 O px + 22 1.405848 2 C px 23 -1.106454 2 C py + 18 -0.592423 2 C px 19 0.466258 2 C py + 36 0.458489 5 H s 35 0.418416 5 H s + 34 -0.399459 4 H s 33 -0.364546 4 H s + 7 -0.202162 1 O px 8 0.159109 1 O py - Vector 15 Occ=0.000000D+00 E= 6.107996D-01 Symmetry=e - MO Center= -2.5D-01, -1.7D-02, -5.0D-01, r^2= 2.0D+00 + Vector 15 Occ=0.000000D+00 E= 6.108016D-01 Symmetry=e + MO Center= -2.1D-01, -1.3D-01, 5.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.628457 2 C py 22 0.740803 2 C px - 19 -0.686231 2 C py 32 -0.467134 3 H s - 31 -0.426304 3 H s 36 0.385133 5 H s - 35 0.351471 5 H s 18 -0.312174 2 C px - 8 -0.234177 1 O py 4 -0.179134 1 O py + 23 1.405848 2 C py 22 1.106454 2 C px + 19 -0.592423 2 C py 32 -0.495336 3 H s + 18 -0.466258 2 C px 31 -0.452044 3 H s + 34 0.298789 4 H s 33 0.272675 4 H s + 8 -0.202162 1 O py 36 0.196547 5 H s - Vector 16 Occ=0.000000D+00 E= 6.412427D-01 Symmetry=a1 - MO Center= -1.1D-17, -3.5D-18, -2.2D-01, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 6.412430D-01 Symmetry=a1 + MO Center= 3.1D-17, 2.1D-16, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.146172 2 C pz 20 -1.018537 2 C pz - 6 -0.585961 1 O s 17 -0.407432 2 C s - 5 -0.393547 1 O pz 2 0.192626 1 O s + 6 0.585953 1 O s 17 0.407434 2 C s + 5 -0.393547 1 O pz 2 -0.192621 1 O s - Vector 17 Occ=0.000000D+00 E= 8.902275D-01 Symmetry=e - MO Center= -1.2D-01, 3.6D-01, -8.6D-01, r^2= 2.0D+00 + Vector 17 Occ=0.000000D+00 E= 8.902276D-01 Symmetry=e + MO Center= -3.4D-01, 1.8D-01, 8.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.421344 4 H s 32 1.366647 3 H s - 22 -1.232029 2 C px 18 0.795276 2 C px - 33 0.727013 4 H s 31 -0.699035 3 H s - 23 -0.285655 2 C py 27 0.217962 2 C dxz - 26 -0.207527 2 C dxy 19 0.184391 2 C py + 36 1.600153 5 H s 22 1.250892 2 C px + 32 -0.958506 3 H s 35 -0.818473 5 H s + 18 -0.807453 2 C px 34 -0.641648 4 H s + 31 0.490272 3 H s 33 0.328200 4 H s + 27 0.221300 2 C dxz 23 -0.186455 2 C py - Vector 18 Occ=0.000000D+00 E= 8.902275D-01 Symmetry=e - MO Center= 1.2D-01, -3.6D-01, -8.6D-01, r^2= 2.0D+00 + Vector 18 Occ=0.000000D+00 E= 8.902276D-01 Symmetry=e + MO Center= 3.4D-01, -1.8D-01, 8.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.609647 5 H s 23 1.232029 2 C py - 32 -0.852192 3 H s 35 -0.823329 5 H s - 19 -0.795276 2 C py 34 -0.757455 4 H s - 31 0.435894 3 H s 33 0.387436 4 H s - 22 -0.285655 2 C px 29 -0.217962 2 C dyz + 34 1.477243 4 H s 32 -1.294305 3 H s + 23 1.250892 2 C py 19 -0.807453 2 C py + 33 -0.755604 4 H s 31 0.662032 3 H s + 29 0.221300 2 C dyz 26 0.196542 2 C dxy + 22 0.186455 2 C px 36 -0.182938 5 H s - Vector 19 Occ=0.000000D+00 E= 8.908638D-01 Symmetry=a1 - MO Center= -1.6D-13, -2.1D-13, 5.3D-01, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 8.908640D-01 Symmetry=a1 + MO Center= -9.0D-14, 1.4D-14, -5.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.424667 1 O s 21 1.030012 2 C s - 2 -0.868487 1 O s 9 0.615631 1 O pz - 5 -0.473353 1 O pz 24 -0.468477 2 C pz + 6 1.424666 1 O s 21 1.030016 2 C s + 2 -0.868487 1 O s 9 -0.615631 1 O pz + 5 0.473353 1 O pz 24 0.468480 2 C pz 31 -0.405554 3 H s 33 -0.405554 4 H s - 35 -0.405554 5 H s 15 -0.340291 1 O dzz + 35 -0.405554 5 H s 15 -0.340290 1 O dzz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.18032899 + x = 0.00000000 y = 0.00000000 z = -0.18032899 moments of inertia (a.u.) ------------------ @@ -738,20 +758,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.157823 -0.578911 -0.578911 0.000000 + 1 0 0 1 1.157819 0.578909 0.578909 0.000000 - 2 2 0 0 -11.435350 -8.455422 -8.455422 5.475494 + 2 2 0 0 -11.435357 -8.455425 -8.455425 5.475494 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -11.435350 -8.455422 -8.455422 5.475494 + 2 0 2 0 -11.435357 -8.455425 -8.455425 5.475494 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -14.167668 -24.747127 -24.747127 35.326586 + 2 0 0 2 -14.167674 -24.747130 -24.747130 35.326586 Parallel integral file used 4 records with 0 large values - Task times cpu: 1.3s wall: 1.8s + Task times cpu: 1.2s wall: 1.7s NWChem Input Module @@ -810,11 +830,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.79341743 - 2 c 6.0000 0.00000000 0.00000000 -0.55999407 - 3 h 1.0000 0.71491134 0.71491134 -0.99579167 - 4 h 1.0000 -0.97658705 0.26167571 -0.99579167 - 5 h 1.0000 0.26167571 -0.97658705 -0.99579167 + 1 o 8.0000 0.00000000 0.00000000 -0.79341743 + 2 c 6.0000 0.00000000 0.00000000 0.55999407 + 3 h 1.0000 0.71491134 0.71491134 0.99579167 + 4 h 1.0000 0.26167571 -0.97658705 0.99579167 + 5 h 1.0000 -0.97658705 0.26167571 0.99579167 Atomic Mass ----------- @@ -850,6 +870,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -873,11 +911,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.49934154 1.720 - 2 0.00000000 0.00000000 -1.05823535 2.000 - 3 1.35098654 1.35098654 -1.88177340 1.300 - 4 -1.84548193 0.49449539 -1.88177340 1.300 - 5 0.49449539 -1.84548193 -1.88177340 1.300 + 1 0.00000000 0.00000000 -1.49934154 1.720 + 2 0.00000000 0.00000000 1.05823535 2.000 + 3 1.35098654 1.35098654 1.88177340 1.300 + 4 0.49449539 -1.84548193 1.88177340 1.300 + 5 -1.84548193 0.49449539 1.88177340 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -981,24 +1019,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 e 12 e 13 a1 14 e 15 e 16 a1 17 e 18 e 19 a1 - Time after variat. SCF: 1.4 - Time prior to 1st pass: 1.4 + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 #quartets = 6.629D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3cona_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 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-ref/QA/scratchdir/h3cona_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 1733 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: @@ -1008,26 +1046,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -115.1918229352 -1.50D+02 1.28D-07 9.70D-12 1.5 - d= 0,ls=0.0,diis 2 -115.1918229505 -1.52D-08 9.48D-08 1.44D-11 1.6 + d= 0,ls=0.0,diis 1 -115.1918229279 -1.50D+02 1.23D-07 9.61D-12 1.4 + d= 0,ls=0.0,diis 2 -115.1918229465 -1.87D-08 9.53D-08 1.40D-11 1.5 - Total DFT energy = -115.191822950456 - One electron energy = -235.230371018445 - Coulomb energy = 96.685594249226 - Exchange-Corr. energy = -15.447291918996 + Total DFT energy = -115.191822946544 + One electron energy = -235.230365993893 + Coulomb energy = 96.685589396561 + Exchange-Corr. energy = -15.447291597832 Nuclear repulsion energy = 34.505872551266 - Numeric. integr. density = 17.999999955333 + Numeric. integr. density = 17.999999820714 - Total iterative time = 0.3s + Total iterative time = 0.2s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -115.1918229505 + sol phase energy = -115.1918229465 Occupations of the irreducible representations ---------------------------------------------- @@ -1043,171 +1081,172 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.897267D+01 Symmetry=a1 - MO Center= 3.5D-20, -4.5D-19, 7.9D-01, r^2= 1.5D-02 + MO Center= -9.9D-24, -1.3D-23, -7.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992900 1 O s Vector 2 Occ=2.000000D+00 E=-1.016531D+01 Symmetry=a1 - MO Center= 3.8D-21, 5.1D-21, -5.6D-01, r^2= 2.8D-02 + MO Center= 3.5D-19, -1.9D-19, 5.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992924 2 C s - Vector 3 Occ=2.000000D+00 E=-8.491529D-01 Symmetry=a1 - MO Center= 1.5D-17, -1.3D-18, 3.7D-01, r^2= 6.8D-01 + Vector 3 Occ=2.000000D+00 E=-8.491533D-01 Symmetry=a1 + MO Center= 1.0D-17, 3.2D-17, -3.7D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.416154 1 O s 2 0.405192 1 O s 17 0.220297 2 C s 1 -0.189914 1 O s Vector 4 Occ=2.000000D+00 E=-5.856786D-01 Symmetry=a1 - MO Center= 2.8D-16, -2.8D-16, -6.2D-01, r^2= 1.4D+00 + MO Center= -2.8D-17, -1.5D-16, 6.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.310419 2 C s 6 0.296943 1 O s - 21 -0.280320 2 C s 2 0.220158 1 O s - 20 0.204025 2 C pz 16 0.154196 2 C s + 17 -0.310419 2 C s 6 0.296942 1 O s + 21 -0.280319 2 C s 2 0.220159 1 O s + 20 -0.204025 2 C pz 16 0.154196 2 C s Vector 5 Occ=2.000000D+00 E=-3.742499D-01 Symmetry=e - MO Center= 1.5D-01, -1.5D-01, -6.0D-01, r^2= 1.4D+00 + MO Center= 4.6D-02, -2.1D-01, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.427664 2 C py 35 -0.237385 5 H s - 36 -0.229751 5 H s 23 0.187922 2 C py - 4 0.177457 1 O py 31 0.173489 3 H s - 32 0.167909 3 H s + 19 0.410615 2 C py 33 -0.245616 4 H s + 34 -0.237717 4 H s 23 0.180429 2 C py + 4 0.170383 1 O py Vector 6 Occ=2.000000D+00 E=-3.742499D-01 Symmetry=e - MO Center= -1.5D-01, 1.5D-01, -6.0D-01, r^2= 1.4D+00 + MO Center= -4.6D-02, 2.1D-01, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.427664 2 C px 33 -0.237218 4 H s - 34 -0.229589 4 H s 22 0.187922 2 C px - 3 0.177457 1 O px 31 0.173945 3 H s - 32 0.168351 3 H s + 18 0.410615 2 C px 31 0.215353 3 H s + 35 -0.210067 5 H s 32 0.208427 3 H s + 36 -0.203311 5 H s 22 0.180429 2 C px + 3 0.170383 1 O px - Vector 7 Occ=2.000000D+00 E=-2.948514D-01 Symmetry=a1 - MO Center= -4.2D-17, -2.8D-17, 5.6D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-2.948517D-01 Symmetry=a1 + MO Center= -1.7D-18, -7.5D-17, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.481343 1 O pz 6 0.453121 1 O s - 20 -0.362314 2 C pz 9 0.297819 1 O pz + 5 0.481343 1 O pz 6 -0.453119 1 O s + 20 -0.362314 2 C pz 9 0.297820 1 O pz - Vector 8 Occ=2.000000D+00 E=-1.360800D-01 Symmetry=e - MO Center= 7.6D-02, -1.4D-02, 4.8D-01, r^2= 1.3D+00 + Vector 8 Occ=2.000000D+00 E=-1.360805D-01 Symmetry=e + MO Center= -3.2D-03, -7.7D-02, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.550800 1 O py 8 0.472649 1 O py - 32 -0.298331 3 H s 36 0.284167 5 H s - 3 0.172735 1 O px + 4 0.528664 1 O py 8 0.453654 1 O py + 34 0.332754 4 H s 3 -0.231800 1 O px + 36 -0.210349 5 H s 7 -0.198911 1 O px + 33 0.156512 4 H s - Vector 9 Occ=2.000000D+00 E=-1.360800D-01 Symmetry=e - MO Center= -7.6D-02, 1.4D-02, 4.8D-01, r^2= 1.3D+00 + Vector 9 Occ=2.000000D+00 E=-1.360805D-01 Symmetry=e + MO Center= 3.2D-03, 7.7D-02, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.550800 1 O px 7 0.472649 1 O px - 34 0.336305 4 H s 36 -0.180420 5 H s - 4 -0.172735 1 O py 33 0.158183 4 H s - 32 -0.155886 3 H s + 3 0.528664 1 O px 7 0.453654 1 O px + 32 -0.313561 3 H s 36 0.262787 5 H s + 4 0.231800 1 O py 8 0.198911 1 O py - Vector 10 Occ=0.000000D+00 E= 1.385397D-01 Symmetry=a1 - MO Center= 0.0D+00, 1.1D-16, -1.1D+00, r^2= 3.4D+00 + Vector 10 Occ=0.000000D+00 E= 1.385400D-01 Symmetry=a1 + MO Center= -1.3D-14, -1.3D-14, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.323984 2 C s 32 -1.191129 3 H s - 34 -1.191129 4 H s 36 -1.191129 5 H s - 24 -0.752989 2 C pz 20 -0.218448 2 C pz - 17 0.151413 2 C s + 21 2.324004 2 C s 32 -1.191130 3 H s + 34 -1.191130 4 H s 36 -1.191130 5 H s + 24 0.752972 2 C pz 20 0.218447 2 C pz + 17 0.151412 2 C s - Vector 11 Occ=0.000000D+00 E= 2.116712D-01 Symmetry=e - MO Center= 7.0D-02, 4.5D-01, -9.1D-01, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 2.116713D-01 Symmetry=e + MO Center= -4.3D-01, -1.3D-01, 9.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.685035 3 H s 34 -1.318873 4 H s - 22 -1.202629 2 C px 23 -0.610702 2 C py - 18 -0.408277 2 C px 36 -0.366163 5 H s - 7 0.282519 1 O px 19 -0.207325 2 C py + 36 1.705673 5 H s 34 -1.270482 4 H s + 22 1.158716 2 C px 23 -0.690391 2 C py + 32 -0.435192 3 H s 18 0.393371 2 C px + 7 -0.272203 1 O px 19 -0.234380 2 C py + 8 0.162185 1 O py - Vector 12 Occ=0.000000D+00 E= 2.116712D-01 Symmetry=e - MO Center= -7.0D-02, -4.5D-01, -9.1D-01, r^2= 2.8D+00 + Vector 12 Occ=0.000000D+00 E= 2.116713D-01 Symmetry=e + MO Center= 4.3D-01, 1.3D-01, 9.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.734307 5 H s 23 1.202629 2 C py - 34 -1.184260 4 H s 22 -0.610702 2 C px - 32 -0.550047 3 H s 19 0.408277 2 C py - 8 -0.282519 1 O py 18 -0.207325 2 C px + 32 1.718284 3 H s 34 -1.236029 4 H s + 23 -1.158716 2 C py 22 -0.690391 2 C px + 36 -0.482255 5 H s 19 -0.393371 2 C py + 8 0.272203 1 O py 18 -0.234380 2 C px + 7 0.162185 1 O px - Vector 13 Occ=0.000000D+00 E= 2.523564D-01 Symmetry=a1 - MO Center= 8.8D-16, 3.1D-16, -5.6D-01, r^2= 2.5D+00 + Vector 13 Occ=0.000000D+00 E= 2.523577D-01 Symmetry=a1 + MO Center= 7.1D-17, -3.5D-17, 5.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.673830 1 O s 24 -1.624624 2 C pz - 21 -1.530124 2 C s 9 -0.931598 1 O pz - 5 -0.267136 1 O pz + 6 1.673817 1 O s 24 1.624625 2 C pz + 21 -1.530097 2 C s 9 0.931594 1 O pz + 5 0.267137 1 O pz - Vector 14 Occ=0.000000D+00 E= 6.107998D-01 Symmetry=e - MO Center= 2.1D-01, 1.2D-01, -5.0D-01, r^2= 2.0D+00 + Vector 14 Occ=0.000000D+00 E= 6.108019D-01 Symmetry=e + MO Center= 1.7D-01, 1.7D-01, 5.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.417068 2 C px 23 -1.092052 2 C py - 18 -0.597152 2 C px 19 0.460190 2 C py - 34 0.460472 4 H s 33 0.420225 4 H s - 36 -0.396390 5 H s 35 -0.361744 5 H s - 7 -0.203778 1 O px 8 0.157040 1 O py + 22 1.262535 2 C px 23 -1.267538 2 C py + 18 -0.532031 2 C px 19 0.534139 2 C py + 34 -0.432501 4 H s 36 0.431515 5 H s + 33 -0.394701 4 H s 35 0.393801 5 H s + 7 -0.181554 1 O px 8 0.182273 1 O py - Vector 15 Occ=0.000000D+00 E= 6.107998D-01 Symmetry=e - MO Center= -2.1D-01, -1.2D-01, -5.0D-01, r^2= 2.0D+00 + Vector 15 Occ=0.000000D+00 E= 6.108019D-01 Symmetry=e + MO Center= -1.7D-01, -1.7D-01, 5.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.417068 2 C py 22 1.092052 2 C px - 19 -0.597152 2 C py 32 -0.494709 3 H s - 18 -0.460190 2 C px 31 -0.451470 3 H s - 36 0.302851 5 H s 35 0.276381 5 H s - 8 -0.203778 1 O py 34 0.191858 4 H s + 22 1.267538 2 C px 23 1.262535 2 C py + 18 -0.534139 2 C px 19 -0.532031 2 C py + 32 -0.498840 3 H s 31 -0.455241 3 H s + 36 0.250274 5 H s 34 0.248566 4 H s + 35 0.228400 5 H s 33 0.226841 4 H s - Vector 16 Occ=0.000000D+00 E= 6.412431D-01 Symmetry=a1 - MO Center= -3.0D-16, -4.6D-16, -2.2D-01, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 6.412434D-01 Symmetry=a1 + MO Center= -4.1D-16, -6.0D-16, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.146171 2 C pz 20 -1.018537 2 C pz - 6 -0.585960 1 O s 17 -0.407432 2 C s - 5 -0.393547 1 O pz 2 0.192626 1 O s + 24 1.146172 2 C pz 20 -1.018537 2 C pz + 6 0.585952 1 O s 17 0.407434 2 C s + 5 -0.393547 1 O pz 2 -0.192622 1 O s - Vector 17 Occ=0.000000D+00 E= 8.902279D-01 Symmetry=e - MO Center= -6.0D-02, 3.8D-01, -8.6D-01, r^2= 2.0D+00 + Vector 17 Occ=0.000000D+00 E= 8.902280D-01 Symmetry=e + MO Center= 3.5D-01, -1.7D-01, 8.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.435321 3 H s 34 -1.350398 4 H s - 22 -1.202658 2 C px 18 0.776317 2 C px - 31 -0.734162 3 H s 33 0.690724 4 H s - 23 -0.391290 2 C py 19 0.252578 2 C py - 26 -0.217956 2 C dxy 27 0.212766 2 C dxz + 34 1.462412 4 H s 32 -1.315569 3 H s + 23 1.246374 2 C py 19 -0.804537 2 C py + 33 -0.748019 4 H s 31 0.672909 3 H s + 29 0.220500 2 C dyz 22 0.214588 2 C px + 26 0.199771 2 C dxy 8 -0.172684 1 O py - Vector 18 Occ=0.000000D+00 E= 8.902279D-01 Symmetry=e - MO Center= 6.0D-02, -3.8D-01, -8.6D-01, r^2= 2.0D+00 + Vector 18 Occ=0.000000D+00 E= 8.902280D-01 Symmetry=e + MO Center= -3.5D-01, 1.7D-01, 8.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.608335 5 H s 23 1.202658 2 C py - 34 -0.877713 4 H s 35 -0.822658 5 H s - 19 -0.776317 2 C py 32 -0.730622 3 H s - 33 0.448948 4 H s 22 -0.391290 2 C px - 31 0.373711 3 H s 18 0.252578 2 C px + 36 1.603868 5 H s 22 1.246374 2 C px + 32 -0.929104 3 H s 35 -0.820373 5 H s + 18 -0.804537 2 C px 34 -0.674765 4 H s + 31 0.475233 3 H s 33 0.345140 4 H s + 27 0.220500 2 C dxz 23 -0.214588 2 C py - Vector 19 Occ=0.000000D+00 E= 8.908642D-01 Symmetry=a1 - MO Center= -1.3D-13, -1.7D-13, 5.3D-01, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 8.908644D-01 Symmetry=a1 + MO Center= -1.7D-16, -4.6D-16, -5.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.424667 1 O s 21 1.030012 2 C s - 2 -0.868486 1 O s 9 0.615630 1 O pz - 5 -0.473353 1 O pz 24 -0.468476 2 C pz + 6 1.424666 1 O s 21 1.030016 2 C s + 2 -0.868487 1 O s 9 -0.615631 1 O pz + 5 0.473353 1 O pz 24 0.468480 2 C pz 31 -0.405554 3 H s 33 -0.405554 4 H s - 35 -0.405554 5 H s 15 -0.340291 1 O dzz + 35 -0.405554 5 H s 15 -0.340290 1 O dzz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.18032899 + x = 0.00000000 y = 0.00000000 z = -0.18032899 moments of inertia (a.u.) ------------------ @@ -1224,14 +1263,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.157822 -0.578911 -0.578911 0.000000 + 1 0 0 1 1.157818 0.578909 0.578909 0.000000 - 2 2 0 0 -11.435354 -8.455424 -8.455424 5.475494 + 2 2 0 0 -11.435360 -8.455427 -8.455427 5.475494 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -11.435354 -8.455424 -8.455424 5.475494 + 2 0 2 0 -11.435360 -8.455427 -8.455427 5.475494 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -14.167671 -24.747128 -24.747128 35.326586 + 2 0 0 2 -14.167677 -24.747132 -24.747132 35.326586 Parallel integral file used 4 records with 0 large values @@ -1254,23 +1293,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.499342 0.000000 0.000000 -0.006722 - 2 c 0.000000 0.000000 -1.058235 0.000000 0.000000 -0.038716 - 3 h 1.350987 1.350987 -1.881773 -0.009510 -0.009510 0.015146 - 4 h -1.845482 0.494495 -1.881773 0.012991 -0.003481 0.015146 - 5 h 0.494495 -1.845482 -1.881773 -0.003481 0.012991 0.015146 + 1 o 0.000000 0.000000 -1.499342 0.000000 0.000000 0.006722 + 2 c 0.000000 0.000000 1.058235 0.000000 0.000000 0.038714 + 3 h 1.350987 1.350987 1.881773 -0.009509 -0.009509 -0.015145 + 4 h 0.494495 -1.845482 1.881773 -0.003481 0.012990 -0.015145 + 5 h -1.845482 0.494495 1.881773 0.012990 -0.003481 -0.015145 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.20 | + | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.03 | 0.20 | + | WALL | 0.03 | 0.18 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -115.19182295 0.0D+00 0.01835 0.01083 0.00000 0.00000 3.7 +@ 0 -115.19182295 0.0D+00 0.01835 0.01083 0.00000 0.00000 3.6 @@ -1299,6 +1338,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -1322,11 +1379,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.57259525 1.720 - 2 0.00000000 0.00000000 -1.00106589 2.000 - 3 1.36060637 1.36060637 -1.92524779 1.300 - 4 -1.85862287 0.49801650 -1.92524779 1.300 - 5 0.49801650 -1.85862287 -1.92524779 1.300 + 1 0.00000000 0.00000000 -1.57259361 1.720 + 2 0.00000000 0.00000000 1.00106821 2.000 + 3 1.36060591 1.36060591 1.92524647 1.300 + 4 0.49801633 -1.85862224 1.92524647 1.300 + 5 -1.85862224 0.49801633 1.92524647 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -1430,24 +1487,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 e 12 e 13 a1 14 e 15 e 16 a1 17 e 18 e 19 a1 - Time after variat. SCF: 2.0 - Time prior to 1st pass: 2.0 + Time after variat. SCF: 1.8 + Time prior to 1st pass: 1.8 #quartets = 6.627D+03 #integrals = 7.315D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3cona_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 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-ref/QA/scratchdir/h3cona_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 1733 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: @@ -1457,30 +1514,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -115.1941079576 -1.49D+02 1.98D-03 3.84D-03 2.2 - d= 0,ls=0.0,diis 2 -115.1944431278 -3.35D-04 1.14D-03 3.59D-03 2.3 - d= 0,ls=0.0,diis 3 -115.1947773670 -3.34D-04 4.12D-04 3.16D-04 2.4 - d= 0,ls=0.0,diis 4 -115.1947954950 -1.81D-05 1.55D-04 4.84D-05 2.5 - d= 0,ls=0.0,diis 5 -115.1948065635 -1.11D-05 5.95D-06 1.12D-07 2.7 - d= 0,ls=0.0,diis 6 -115.1948066043 -4.07D-08 8.80D-07 2.61D-09 2.8 + d= 0,ls=0.0,diis 1 -115.1941077730 -1.49D+02 1.98D-03 3.84D-03 2.0 + d= 0,ls=0.0,diis 2 -115.1944429229 -3.35D-04 1.14D-03 3.59D-03 2.1 + d= 0,ls=0.0,diis 3 -115.1947771368 -3.34D-04 4.12D-04 3.16D-04 2.2 + d= 0,ls=0.0,diis 4 -115.1947952565 -1.81D-05 1.55D-04 4.84D-05 2.3 + d= 0,ls=0.0,diis 5 -115.1948063245 -1.11D-05 5.94D-06 1.12D-07 2.4 + d= 0,ls=0.0,diis 6 -115.1948063661 -4.16D-08 8.80D-07 2.61D-09 2.4 - Total DFT energy = -115.194806604257 - One electron energy = -234.137633633802 - Coulomb energy = 96.077843791815 - Exchange-Corr. energy = -15.405958272116 - Nuclear repulsion energy = 33.994797216375 + Total DFT energy = -115.194806366106 + One electron energy = -234.137650228368 + Coulomb energy = 96.077853164595 + Exchange-Corr. energy = -15.405959175236 + Nuclear repulsion energy = 33.994805451547 - Numeric. integr. density = 17.999999300761 + Numeric. integr. density = 17.999998201009 - Total iterative time = 0.7s + Total iterative time = 0.6s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -115.1948066043 + sol phase energy = -115.1948063661 Occupations of the irreducible representations ---------------------------------------------- @@ -1496,177 +1553,180 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.898349D+01 Symmetry=a1 - MO Center= 6.9D-21, -1.9D-19, 8.3D-01, r^2= 1.5D-02 + MO Center= 2.5D-20, 8.3D-20, -8.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992909 1 O s Vector 2 Occ=2.000000D+00 E=-1.017714D+01 Symmetry=a1 - MO Center= 3.8D-21, 1.0D-20, -5.3D-01, r^2= 2.8D-02 + MO Center= -4.2D-18, -4.9D-18, 5.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992975 2 C s - Vector 3 Occ=2.000000D+00 E=-8.504142D-01 Symmetry=a1 - MO Center= 7.6D-18, -1.7D-17, 4.3D-01, r^2= 6.7D-01 + Vector 3 Occ=2.000000D+00 E=-8.504141D-01 Symmetry=a1 + MO Center= -3.6D-18, -2.7D-18, -4.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.422475 1 O s 2 0.411976 1 O s 17 0.213545 2 C s 1 -0.192273 1 O s - Vector 4 Occ=2.000000D+00 E=-5.858284D-01 Symmetry=a1 - MO Center= -2.3D-17, -2.4D-17, -6.3D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-5.858285D-01 Symmetry=a1 + MO Center= -2.0D-16, 2.0D-16, 6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.312277 2 C s 21 -0.294808 2 C s - 6 0.287998 1 O s 2 0.210713 1 O s - 20 0.201642 2 C pz 16 0.155356 2 C s + 17 -0.312278 2 C s 21 -0.294807 2 C s + 6 0.287997 1 O s 2 0.210713 1 O s + 20 -0.201642 2 C pz 16 0.155356 2 C s - Vector 5 Occ=2.000000D+00 E=-3.666138D-01 Symmetry=e - MO Center= 2.0D-01, 5.9D-02, -5.8D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-3.666140D-01 Symmetry=e + MO Center= -2.1D-01, -3.6D-02, 5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.364170 2 C py 31 0.233834 3 H s - 32 0.234617 3 H s 18 0.215840 2 C px - 35 -0.168705 5 H s 36 -0.169270 5 H s - 23 0.167229 2 C py 4 0.159040 1 O py + 18 0.375552 2 C px 35 -0.235654 5 H s + 36 -0.236442 5 H s 19 -0.195366 2 C py + 22 0.172454 2 C px 3 0.164010 1 O px + 33 0.163010 4 H s 34 0.163556 4 H s - Vector 6 Occ=2.000000D+00 E=-3.666138D-01 Symmetry=e - MO Center= -2.0D-01, -5.9D-02, -5.8D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.666140D-01 Symmetry=e + MO Center= 2.1D-01, 3.6D-02, 5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.364170 2 C px 33 -0.232406 4 H s - 34 -0.233184 4 H s 19 -0.215840 2 C py - 35 0.172607 5 H s 36 0.173184 5 H s - 22 0.167229 2 C px 3 0.159040 1 O px + 19 0.375552 2 C py 31 0.230169 3 H s + 32 0.230939 3 H s 18 0.195366 2 C px + 33 -0.177995 4 H s 34 -0.178591 4 H s + 23 0.172454 2 C py 4 0.164010 1 O py - Vector 7 Occ=2.000000D+00 E=-3.024716D-01 Symmetry=a1 - MO Center= -8.2D-18, -9.5D-17, 5.8D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-3.024714D-01 Symmetry=a1 + MO Center= -4.2D-17, 3.9D-18, -5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.480349 1 O pz 6 0.448014 1 O s - 20 -0.359925 2 C pz 9 0.295551 1 O pz + 5 0.480349 1 O pz 6 -0.448013 1 O s + 20 -0.359925 2 C pz 9 0.295552 1 O pz Vector 8 Occ=2.000000D+00 E=-1.434818D-01 Symmetry=e - MO Center= 7.8D-02, -3.1D-02, 4.9D-01, r^2= 1.4D+00 + MO Center= 8.3D-02, 9.4D-03, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.562714 1 O py 8 0.477663 1 O py - 36 0.304185 5 H s 32 -0.284766 3 H s + 4 0.517707 1 O py 8 0.439459 1 O py + 32 -0.321518 3 H s 34 0.258069 4 H s + 3 0.249562 1 O px 7 0.211842 1 O px + 31 -0.151797 3 H s Vector 9 Occ=2.000000D+00 E=-1.434818D-01 Symmetry=e - MO Center= -7.8D-02, 3.1D-02, 4.9D-01, r^2= 1.4D+00 + MO Center= -8.3D-02, -9.4D-03, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.562714 1 O px 7 0.477663 1 O px - 34 0.340031 4 H s 32 -0.186833 3 H s - 33 0.160539 4 H s 36 -0.153199 5 H s + 3 0.517707 1 O px 7 0.439459 1 O px + 36 0.334625 5 H s 4 -0.249562 1 O py + 34 -0.222260 4 H s 8 -0.211842 1 O py + 35 0.157985 5 H s - Vector 10 Occ=0.000000D+00 E= 1.317919D-01 Symmetry=a1 - MO Center= -5.6D-17, 0.0D+00, -1.1D+00, r^2= 3.4D+00 + Vector 10 Occ=0.000000D+00 E= 1.317925D-01 Symmetry=a1 + MO Center= -5.6D-16, -7.5D-16, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.245979 2 C s 32 -1.158494 3 H s - 34 -1.158494 4 H s 36 -1.158494 5 H s - 24 -0.758670 2 C pz 20 -0.217406 2 C pz - 17 0.159527 2 C s + 21 2.245997 2 C s 32 -1.158495 3 H s + 34 -1.158495 4 H s 36 -1.158495 5 H s + 24 0.758656 2 C pz 20 0.217405 2 C pz + 17 0.159526 2 C s - Vector 11 Occ=0.000000D+00 E= 2.048337D-01 Symmetry=e - MO Center= 3.1D-01, 2.9D-01, -8.9D-01, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 2.048341D-01 Symmetry=e + MO Center= -3.4D-01, -2.6D-01, 8.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.663925 3 H s 23 -0.913892 2 C py - 22 -0.880773 2 C px 36 -0.858555 5 H s - 34 -0.805370 4 H s 19 -0.339302 2 C py - 18 -0.327006 2 C px 8 0.230724 1 O py - 7 0.222362 1 O px + 36 -1.494939 5 H s 34 1.380768 4 H s + 22 -0.956941 2 C px 23 0.833800 2 C py + 18 -0.355286 2 C px 19 0.309567 2 C py + 7 0.241591 1 O px 8 -0.210502 1 O py - Vector 12 Occ=0.000000D+00 E= 2.048337D-01 Symmetry=e - MO Center= -3.1D-01, -2.9D-01, -8.9D-01, r^2= 2.8D+00 + Vector 12 Occ=0.000000D+00 E= 2.048341D-01 Symmetry=e + MO Center= 3.4D-01, 2.6D-01, 8.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.456355 4 H s 36 -1.425648 5 H s - 22 0.913892 2 C px 23 -0.880773 2 C py - 18 0.339302 2 C px 19 -0.327006 2 C py - 7 -0.230724 1 O px 8 0.222362 1 O py + 32 1.660290 3 H s 23 -0.956941 2 C py + 34 -0.929020 4 H s 22 -0.833800 2 C px + 36 -0.731270 5 H s 19 -0.355286 2 C py + 18 -0.309567 2 C px 8 0.241591 1 O py + 7 0.210502 1 O px - Vector 13 Occ=0.000000D+00 E= 2.480091D-01 Symmetry=a1 - MO Center= -1.1D-16, -8.5D-17, -4.3D-01, r^2= 2.4D+00 + Vector 13 Occ=0.000000D+00 E= 2.480101D-01 Symmetry=a1 + MO Center= -1.7D-15, 1.3D-15, 4.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.643416 1 O s 24 -1.649820 2 C pz - 21 -1.354190 2 C s 9 -0.929990 1 O pz - 5 -0.275786 1 O pz + 6 1.643405 1 O s 24 1.649818 2 C pz + 21 -1.354174 2 C s 9 0.929987 1 O pz + 5 0.275787 1 O pz - Vector 14 Occ=0.000000D+00 E= 6.160121D-01 Symmetry=e - MO Center= 2.9D-02, 2.1D-01, -4.6D-01, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 6.160135D-01 Symmetry=e + MO Center= 2.1D-01, 5.8D-02, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.534077 2 C py 22 -0.759218 2 C px - 19 -0.689259 2 C py 35 0.446556 5 H s - 36 0.415665 5 H s 18 0.341116 2 C px - 33 -0.300771 4 H s 34 -0.279965 4 H s - 8 -0.208038 1 O py 4 -0.188166 1 O py + 22 1.477258 2 C px 23 -0.864588 2 C py + 18 -0.663728 2 C px 35 0.439210 5 H s + 36 0.408827 5 H s 19 0.388457 2 C py + 33 -0.323940 4 H s 34 -0.301531 4 H s + 7 -0.200330 1 O px 3 -0.181199 1 O px - Vector 15 Occ=0.000000D+00 E= 6.160121D-01 Symmetry=e - MO Center= -2.9D-02, -2.1D-01, -4.6D-01, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 6.160135D-01 Symmetry=e + MO Center= -2.1D-01, -5.8D-02, 4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.534077 2 C px 23 0.759218 2 C py - 18 -0.689259 2 C px 31 -0.431470 3 H s - 32 -0.401622 3 H s 19 -0.341116 2 C py - 33 0.341988 4 H s 34 0.318331 4 H s - 7 -0.208038 1 O px 3 -0.188166 1 O px + 23 1.477258 2 C py 22 0.864588 2 C px + 19 -0.663728 2 C py 31 -0.440605 3 H s + 32 -0.410126 3 H s 18 -0.388457 2 C px + 33 0.320130 4 H s 34 0.297984 4 H s + 8 -0.200330 1 O py 4 -0.181199 1 O py - Vector 16 Occ=0.000000D+00 E= 6.306157D-01 Symmetry=a1 - MO Center= -1.2D-16, 5.7D-17, -1.8D-01, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 6.306159D-01 Symmetry=a1 + MO Center= -5.2D-18, 4.6D-18, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.194206 2 C pz 20 -1.006324 2 C pz - 6 -0.631554 1 O s 17 -0.438446 2 C s - 5 -0.397051 1 O pz 21 0.202407 2 C s - 2 0.184154 1 O s + 24 1.194206 2 C pz 20 -1.006323 2 C pz + 6 0.631548 1 O s 17 0.438447 2 C s + 5 -0.397051 1 O pz 21 -0.202406 2 C s + 2 -0.184151 1 O s - Vector 17 Occ=0.000000D+00 E= 8.665636D-01 Symmetry=e - MO Center= 3.6D-01, 1.7D-01, -9.0D-01, r^2= 2.1D+00 + Vector 17 Occ=0.000000D+00 E= 8.665645D-01 Symmetry=e + MO Center= 1.9D-01, -3.5D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.579736 3 H s 36 -1.035069 5 H s - 23 -1.023938 2 C py 31 -0.812155 3 H s - 22 -0.712686 2 C px 19 0.647387 2 C py - 34 -0.544667 4 H s 35 0.532137 5 H s - 18 0.450597 2 C px 33 0.280018 4 H s + 34 1.593609 4 H s 23 1.234803 2 C py + 32 -0.961449 3 H s 33 -0.819286 4 H s + 19 -0.780707 2 C py 36 -0.632160 5 H s + 31 0.494288 3 H s 35 0.324998 5 H s + 29 0.229662 2 C dyz 22 -0.177868 2 C px - Vector 18 Occ=0.000000D+00 E= 8.665636D-01 Symmetry=e - MO Center= -3.6D-01, -1.7D-01, -9.0D-01, r^2= 2.1D+00 + Vector 18 Occ=0.000000D+00 E= 8.665645D-01 Symmetry=e + MO Center= -1.9D-01, 3.5D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.509658 4 H s 36 -1.226525 5 H s - 22 1.023938 2 C px 33 -0.776127 4 H s - 23 -0.712686 2 C py 18 -0.647387 2 C px - 35 0.630566 5 H s 19 0.450597 2 C py - 32 -0.283134 3 H s 27 -0.190443 2 C dxz + 36 1.475163 5 H s 32 -1.285048 3 H s + 22 1.234803 2 C px 18 -0.780707 2 C px + 35 -0.758393 5 H s 31 0.660653 3 H s + 27 0.229662 2 C dxz 34 -0.190115 4 H s + 26 0.178785 2 C dxy 23 0.177868 2 C py - Vector 19 Occ=0.000000D+00 E= 8.984658D-01 Symmetry=a1 - MO Center= -4.8D-16, 1.5D-16, 5.0D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 8.984659D-01 Symmetry=a1 + MO Center= -1.1D-16, 4.4D-16, -5.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.592257 1 O s 2 -0.879958 1 O s - 21 0.555739 2 C s 9 0.542768 1 O pz - 24 -0.517564 2 C pz 5 -0.471297 1 O pz - 31 -0.426587 3 H s 33 -0.426587 4 H s - 35 -0.426587 5 H s 15 -0.334885 1 O dzz + 6 1.592250 1 O s 2 -0.879958 1 O s + 21 0.555762 2 C s 9 -0.542772 1 O pz + 24 0.517566 2 C pz 5 0.471297 1 O pz + 31 -0.426585 3 H s 33 -0.426585 4 H s + 35 -0.426585 5 H s 15 -0.334885 1 O dzz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.23598231 + x = 0.00000000 y = 0.00000000 z = -0.23598070 moments of inertia (a.u.) ------------------ - 66.658515362764 0.000000000000 0.000000000000 - 0.000000000000 66.658515362764 0.000000000000 - 0.000000000000 0.000000000000 11.194414341617 + 66.658493309229 0.000000000000 0.000000000000 + 0.000000000000 66.658493309229 0.000000000000 + 0.000000000000 0.000000000000 11.194406819474 Multipole analysis of the density --------------------------------- @@ -1677,20 +1737,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.146214 -0.972419 -0.972419 0.798623 + 1 0 0 1 1.146213 0.972407 0.972407 -0.798600 - 2 2 0 0 -11.598242 -8.575996 -8.575996 5.553749 + 2 2 0 0 -11.598239 -8.575992 -8.575992 5.553745 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -11.598242 -8.575996 -8.575996 5.553749 + 2 0 2 0 -11.598239 -8.575992 -8.575992 5.553745 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -14.362324 -25.639652 -25.639652 36.916981 + 2 0 0 2 -14.362323 -25.639638 -25.639638 36.916953 Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-5.3D-03 hess= 2.3D-03 energy= -115.194807 mode=downhill + step= 1.00 grad=-5.3D-03 hess= 2.3D-03 energy= -115.194806 mode=downhill new step= 1.14 predicted energy= -115.194853 -------- @@ -1705,11 +1765,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.83764768 - 2 c 6.0000 0.00000000 0.00000000 -0.52547624 - 3 h 1.0000 0.72060686 0.72060686 -1.02204103 - 4 h 1.0000 -0.98436728 0.26376042 -1.02204103 - 5 h 1.0000 0.26376042 -0.98436728 -1.02204103 + 1 o 8.0000 0.00000000 0.00000000 -0.83764634 + 2 c 6.0000 0.00000000 0.00000000 0.52547792 + 3 h 1.0000 0.72060655 0.72060655 1.02204003 + 4 h 1.0000 0.26376030 -0.98436686 1.02204003 + 5 h 1.0000 -0.98436686 0.26376030 1.02204003 Atomic Mass ----------- @@ -1719,13 +1779,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.9247463796 + Effective nuclear repulsion energy (a.u.) 33.9247601183 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.9112275155 + 0.0000000000 0.0000000000 -0.9111940190 Symmetry information -------------------- @@ -1745,6 +1805,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -1768,11 +1846,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.58292458 1.720 - 2 0.00000000 0.00000000 -0.99300611 2.000 - 3 1.36174951 1.36174951 -1.93137749 1.300 - 4 -1.86018442 0.49843491 -1.93137749 1.300 - 5 0.49843491 -1.86018442 -1.93137749 1.300 + 1 0.00000000 0.00000000 -1.58292206 1.720 + 2 0.00000000 0.00000000 0.99300928 2.000 + 3 1.36174893 1.36174893 1.93137560 1.300 + 4 0.49843470 -1.86018363 1.93137560 1.300 + 5 -1.86018363 0.49843470 1.93137560 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -1876,24 +1954,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 e 12 e 13 a1 14 e 15 e 16 a1 17 e 18 e 19 a1 - Time after variat. SCF: 2.8 - Time prior to 1st pass: 2.8 + Time after variat. SCF: 2.5 + Time prior to 1st pass: 2.5 #quartets = 6.627D+03 #integrals = 7.315D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3cona_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 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-ref/QA/scratchdir/h3cona_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 1733 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: @@ -1903,29 +1981,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -115.1948336599 -1.49D+02 2.76D-04 7.35D-05 3.0 - d= 0,ls=0.0,diis 2 -115.1948493782 -1.57D-05 1.60D-04 7.17D-05 3.1 - d= 0,ls=0.0,diis 3 -115.1948541633 -4.79D-06 5.71D-05 5.91D-06 3.2 - d= 0,ls=0.0,diis 4 -115.1948536878 4.75D-07 2.18D-05 9.50D-07 3.3 - d= 0,ls=0.0,diis 5 -115.1948546147 -9.27D-07 9.53D-07 2.63D-09 3.4 + d= 0,ls=0.0,diis 1 -115.1948334163 -1.49D+02 2.76D-04 7.35D-05 2.7 + d= 0,ls=0.0,diis 2 -115.1948491240 -1.57D-05 1.60D-04 7.17D-05 2.7 + d= 0,ls=0.0,diis 3 -115.1948539260 -4.80D-06 5.71D-05 5.91D-06 2.8 + d= 0,ls=0.0,diis 4 -115.1948534403 4.86D-07 2.18D-05 9.50D-07 2.9 + d= 0,ls=0.0,diis 5 -115.1948543679 -9.28D-07 9.52D-07 2.63D-09 3.0 - Total DFT energy = -115.194854614691 - One electron energy = -233.986360777779 - Coulomb energy = 95.993875697068 - Exchange-Corr. energy = -15.400245519333 - Nuclear repulsion energy = 33.924746379559 + Total DFT energy = -115.194854367926 + One electron energy = -233.986390103078 + Coulomb energy = 95.993892493178 + Exchange-Corr. energy = -15.400246957110 + Nuclear repulsion energy = 33.924760118318 - Numeric. integr. density = 17.999999259579 + Numeric. integr. density = 17.999998060394 - Total iterative time = 0.6s + Total iterative time = 0.5s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -115.1948546147 + sol phase energy = -115.1948543679 Occupations of the irreducible representations ---------------------------------------------- @@ -1941,176 +2019,175 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.898499D+01 Symmetry=a1 - MO Center= -2.5D-23, -1.5D-23, 8.4D-01, r^2= 1.5D-02 + MO Center= -5.1D-21, 2.8D-20, -8.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992910 1 O s Vector 2 Occ=2.000000D+00 E=-1.017874D+01 Symmetry=a1 - MO Center= 3.6D-18, -3.2D-18, -5.3D-01, r^2= 2.8D-02 + MO Center= -5.1D-21, 3.8D-21, 5.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992981 2 C s - Vector 3 Occ=2.000000D+00 E=-8.506163D-01 Symmetry=a1 - MO Center= 2.7D-17, 3.2D-17, 4.3D-01, r^2= 6.7D-01 + Vector 3 Occ=2.000000D+00 E=-8.506161D-01 Symmetry=a1 + MO Center= -9.8D-19, -1.1D-18, -4.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.423381 1 O s 2 0.412874 1 O s + 6 0.423380 1 O s 2 0.412874 1 O s 17 0.212620 2 C s 1 -0.192588 1 O s - Vector 4 Occ=2.000000D+00 E=-5.857738D-01 Symmetry=a1 - MO Center= 1.1D-17, 2.8D-17, -6.3D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-5.857739D-01 Symmetry=a1 + MO Center= -1.8D-16, 8.1D-17, 6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.312538 2 C s 21 -0.296749 2 C s - 6 0.286732 1 O s 2 0.209452 1 O s - 20 0.201258 2 C pz 16 0.155521 2 C s + 17 -0.312538 2 C s 21 -0.296748 2 C s + 6 0.286731 1 O s 2 0.209452 1 O s + 20 -0.201258 2 C pz 16 0.155521 2 C s - Vector 5 Occ=2.000000D+00 E=-3.655335D-01 Symmetry=e - MO Center= -8.0D-02, -1.9D-01, -5.7D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-3.655338D-01 Symmetry=e + MO Center= 1.6D-01, 1.3D-01, 5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.351167 2 C py 18 -0.235333 2 C px - 36 -0.229767 5 H s 35 -0.227839 5 H s - 34 0.182731 4 H s 33 0.181197 4 H s - 23 0.162223 2 C py 4 0.154535 1 O py + 19 0.314409 2 C py 18 0.282573 2 C px + 32 0.242412 3 H s 31 0.240378 3 H s - Vector 6 Occ=2.000000D+00 E=-3.655335D-01 Symmetry=e - MO Center= 8.0D-02, 1.9D-01, -5.7D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.655338D-01 Symmetry=e + MO Center= -1.6D-01, -1.3D-01, 5.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.351167 2 C px 32 0.238155 3 H s - 19 0.235333 2 C py 31 0.236157 3 H s - 22 0.162223 2 C px 34 -0.159812 4 H s - 33 -0.158471 4 H s 3 0.154535 1 O px + 18 0.314409 2 C px 19 -0.282573 2 C py + 36 -0.216398 5 H s 35 -0.214583 5 H s + 34 0.203471 4 H s 33 0.201764 4 H s - Vector 7 Occ=2.000000D+00 E=-3.035124D-01 Symmetry=a1 - MO Center= -5.7D-17, -4.0D-17, 5.9D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-3.035121D-01 Symmetry=a1 + MO Center= 1.7D-18, 8.7D-19, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.480177 1 O pz 6 0.447253 1 O s + 5 0.480177 1 O pz 6 -0.447251 1 O s 20 -0.359612 2 C pz 9 0.295231 1 O pz - Vector 8 Occ=2.000000D+00 E=-1.444734D-01 Symmetry=e - MO Center= -4.2D-02, 7.3D-02, 4.9D-01, r^2= 1.4D+00 + Vector 8 Occ=2.000000D+00 E=-1.444733D-01 Symmetry=e + MO Center= 4.9D-02, -6.9D-02, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.569410 1 O px 7 0.482674 1 O px - 34 0.315144 4 H s 32 -0.270635 3 H s + 4 0.572201 1 O py 8 0.485040 1 O py + 34 0.335863 4 H s 32 -0.219580 3 H s + 33 0.158686 4 H s - Vector 9 Occ=2.000000D+00 E=-1.444734D-01 Symmetry=e - MO Center= 4.2D-02, -7.3D-02, 4.9D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.444733D-01 Symmetry=e + MO Center= -4.9D-02, 6.9D-02, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.569410 1 O py 8 0.482674 1 O py - 36 0.338200 5 H s 32 -0.207646 3 H s - 35 0.159791 5 H s + 3 0.572201 1 O px 7 0.485040 1 O px + 36 0.320685 5 H s 32 -0.261047 3 H s + 35 0.151515 5 H s - Vector 10 Occ=0.000000D+00 E= 1.307993D-01 Symmetry=a1 - MO Center= -2.3D-15, 3.6D-15, -1.1D+00, r^2= 3.4D+00 + Vector 10 Occ=0.000000D+00 E= 1.308000D-01 Symmetry=a1 + MO Center= 1.1D-16, 0.0D+00, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.234986 2 C s 32 -1.153526 3 H s - 34 -1.153526 4 H s 36 -1.153526 5 H s - 24 -0.758475 2 C pz 20 -0.217159 2 C pz - 17 0.160706 2 C s + 21 2.235004 2 C s 32 -1.153528 3 H s + 34 -1.153528 4 H s 36 -1.153528 5 H s + 24 0.758461 2 C pz 20 0.217158 2 C pz + 17 0.160705 2 C s - Vector 11 Occ=0.000000D+00 E= 2.038211D-01 Symmetry=e - MO Center= -1.9D-01, 3.7D-01, -8.9D-01, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 2.038216D-01 Symmetry=e + MO Center= -2.9D-01, -3.1D-01, 8.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.507025 4 H s 32 -1.334203 3 H s - 22 1.242901 2 C px 18 0.467190 2 C px - 7 -0.316762 1 O px 23 0.196541 2 C py - 36 -0.172822 5 H s 3 -0.159762 1 O px + 34 1.441817 4 H s 36 -1.414759 5 H s + 23 0.904261 2 C py 22 -0.875069 2 C px + 19 0.339899 2 C py 18 -0.328926 2 C px + 8 -0.230456 1 O py 7 0.223016 1 O px - Vector 12 Occ=0.000000D+00 E= 2.038211D-01 Symmetry=e - MO Center= 1.9D-01, -3.7D-01, -8.9D-01, r^2= 2.8D+00 + Vector 12 Occ=0.000000D+00 E= 2.038216D-01 Symmetry=e + MO Center= 2.9D-01, 3.1D-01, 8.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.640383 5 H s 23 1.242901 2 C py - 32 -0.969860 3 H s 34 -0.670523 4 H s - 19 0.467190 2 C py 8 -0.316762 1 O py - 22 -0.196541 2 C px 4 -0.159762 1 O py + 32 1.649245 3 H s 22 -0.904261 2 C px + 23 -0.875069 2 C py 36 -0.848055 5 H s + 34 -0.801189 4 H s 18 -0.339899 2 C px + 19 -0.328926 2 C py 7 0.230456 1 O px + 8 0.223016 1 O py - Vector 13 Occ=0.000000D+00 E= 2.473576D-01 Symmetry=a1 - MO Center= 1.4D-16, -1.8D-15, -4.2D-01, r^2= 2.4D+00 + Vector 13 Occ=0.000000D+00 E= 2.473587D-01 Symmetry=a1 + MO Center= -5.0D-15, 3.5D-15, 4.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.653879 2 C pz 6 1.639145 1 O s - 21 -1.329647 2 C s 9 -0.929617 1 O pz - 5 -0.276972 1 O pz + 24 1.653876 2 C pz 6 1.639135 1 O s + 21 -1.329634 2 C s 9 0.929614 1 O pz + 5 0.276973 1 O pz - Vector 14 Occ=0.000000D+00 E= 6.166874D-01 Symmetry=e - MO Center= -4.7D-03, 2.1D-01, -4.5D-01, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 6.166886D-01 Symmetry=e + MO Center= 2.1D-01, -1.7D-02, 4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.578812 2 C py 19 -0.715802 2 C py - 22 -0.633557 2 C px 35 0.452052 5 H s - 36 0.410967 5 H s 18 0.287242 2 C px - 33 -0.273159 4 H s 34 -0.248332 4 H s - 8 -0.212156 1 O py 4 -0.196348 1 O py + 22 1.597070 2 C px 18 -0.724077 2 C px + 23 -0.586012 2 C py 35 0.453479 5 H s + 36 0.412265 5 H s 19 0.265685 2 C py + 33 -0.262132 4 H s 34 -0.238308 4 H s + 7 -0.214607 1 O px 3 -0.198621 1 O px - Vector 15 Occ=0.000000D+00 E= 6.166874D-01 Symmetry=e - MO Center= 4.7D-03, -2.1D-01, -4.5D-01, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 6.166886D-01 Symmetry=e + MO Center= -2.1D-01, 1.7D-02, 4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.578812 2 C px 18 -0.715802 2 C px - 23 0.633557 2 C py 31 -0.418701 3 H s - 32 -0.380646 3 H s 33 0.364277 4 H s - 34 0.331169 4 H s 19 -0.287242 2 C py - 7 -0.212156 1 O px 3 -0.196348 1 O px + 23 1.597070 2 C py 19 -0.724077 2 C py + 22 0.586012 2 C px 31 -0.413158 3 H s + 32 -0.375609 3 H s 33 0.372291 4 H s + 34 0.338456 4 H s 18 -0.265685 2 C px + 8 -0.214607 1 O py 4 -0.198621 1 O py - Vector 16 Occ=0.000000D+00 E= 6.291701D-01 Symmetry=a1 - MO Center= 3.5D-16, -8.5D-16, -1.8D-01, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 6.291703D-01 Symmetry=a1 + MO Center= -2.9D-17, -3.1D-17, 1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.201043 2 C pz 20 -1.004697 2 C pz - 6 -0.637856 1 O s 17 -0.442725 2 C s - 5 -0.397446 1 O pz 21 0.215224 2 C s - 2 0.182723 1 O s + 6 0.637849 1 O s 17 0.442726 2 C s + 5 -0.397445 1 O pz 21 -0.215223 2 C s + 2 -0.182720 1 O s - Vector 17 Occ=0.000000D+00 E= 8.635263D-01 Symmetry=e - MO Center= 2.7D-01, -3.0D-01, -9.0D-01, r^2= 2.1D+00 + Vector 17 Occ=0.000000D+00 E= 8.635275D-01 Symmetry=e + MO Center= -3.3D-01, -2.4D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.562230 5 H s 23 1.244071 2 C py - 32 -1.096501 3 H s 35 -0.803888 5 H s - 19 -0.784296 2 C py 31 0.564234 3 H s - 34 -0.465730 4 H s 33 0.239654 4 H s - 29 -0.233001 2 C dyz 8 -0.178558 1 O py + 36 -1.449403 5 H s 34 1.319946 4 H s + 22 -0.948326 2 C px 23 0.806263 2 C py + 35 0.745828 5 H s 33 -0.679213 4 H s + 18 0.597851 2 C px 19 -0.508291 2 C py + 27 -0.177611 2 C dxz 29 0.151004 2 C dyz - Vector 18 Occ=0.000000D+00 E= 8.635263D-01 Symmetry=e - MO Center= -2.7D-01, 3.0D-01, -9.0D-01, r^2= 2.1D+00 + Vector 18 Occ=0.000000D+00 E= 8.635275D-01 Symmetry=e + MO Center= 3.3D-01, 2.4D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.535019 4 H s 22 1.244071 2 C px - 32 -1.170843 3 H s 33 -0.789885 4 H s - 18 -0.784296 2 C px 31 0.602489 3 H s - 36 -0.364176 5 H s 27 -0.233001 2 C dxz - 35 0.187396 5 H s 7 -0.178558 1 O px + 32 1.598884 3 H s 23 -0.948326 2 C py + 34 -0.911555 4 H s 31 -0.822748 3 H s + 22 -0.806263 2 C px 36 -0.687330 5 H s + 19 0.597851 2 C py 18 0.508291 2 C px + 33 0.469065 4 H s 35 0.353684 5 H s Vector 19 Occ=0.000000D+00 E= 8.996257D-01 Symmetry=a1 - MO Center= 1.4D-15, 2.3D-15, 4.9D-01, r^2= 2.7D+00 + MO Center= 3.7D-15, -3.8D-15, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.612861 1 O s 2 -0.879515 1 O s - 9 0.530056 1 O pz 24 -0.518637 2 C pz - 5 -0.469194 1 O pz 21 0.470626 2 C s - 31 -0.431862 3 H s 33 -0.431862 4 H s - 35 -0.431862 5 H s 15 -0.333059 1 O dzz + 6 1.612853 1 O s 2 -0.879515 1 O s + 9 -0.530061 1 O pz 24 0.518639 2 C pz + 5 0.469195 1 O pz 21 0.470660 2 C s + 31 -0.431859 3 H s 33 -0.431859 4 H s + 35 -0.431859 5 H s 15 -0.333059 1 O dzz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.24382931 + x = 0.00000000 y = 0.00000000 z = -0.24382697 moments of inertia (a.u.) ------------------ - 66.951096370512 0.000000000000 0.000000000000 - 0.000000000000 66.951096370512 0.000000000000 - 0.000000000000 0.000000000000 11.213232631958 + 66.951052298674 0.000000000000 0.000000000000 + 0.000000000000 66.951052298674 0.000000000000 + 0.000000000000 0.000000000000 11.213223120392 Multipole analysis of the density --------------------------------- @@ -2121,14 +2198,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.144380 -1.027804 -1.027804 0.911228 + 1 0 0 1 1.144379 1.027787 1.027787 -0.911194 - 2 2 0 0 -11.621043 -8.592064 -8.592064 5.563085 + 2 2 0 0 -11.621037 -8.592059 -8.592059 5.563080 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -11.621043 -8.592064 -8.592064 5.563085 + 2 0 2 0 -11.621037 -8.592059 -8.592059 5.563080 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -14.389982 -25.771104 -25.771104 37.152226 + 2 0 0 2 -14.389978 -25.771078 -25.771078 37.152178 Parallel integral file used 4 records with 0 large values @@ -2151,23 +2228,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.582925 0.000000 0.000000 0.016168 - 2 c 0.000000 0.000000 -0.993006 0.000000 0.000000 -0.019177 - 3 h 1.361750 1.361750 -1.931377 -0.000267 -0.000267 0.001003 - 4 h -1.860184 0.498435 -1.931377 0.000365 -0.000098 0.001003 - 5 h 0.498435 -1.860184 -1.931377 -0.000098 0.000365 0.001003 + 1 o 0.000000 0.000000 -1.582922 0.000000 0.000000 -0.016168 + 2 c 0.000000 0.000000 0.993009 0.000000 0.000000 0.019176 + 3 h 1.361749 1.361749 1.931376 -0.000267 -0.000267 -0.001003 + 4 h 0.498435 -1.860184 1.931376 -0.000098 0.000365 -0.001003 + 5 h -1.860184 0.498435 1.931376 0.000365 -0.000098 -0.001003 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.20 | + | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.03 | 0.20 | + | WALL | 0.03 | 0.19 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -115.19485461 -3.0D-03 0.01617 0.00514 0.03573 0.08356 6.3 +@ 1 -115.19485437 -3.0D-03 0.01617 0.00514 0.03573 0.08356 5.7 @@ -2183,12 +2260,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.13363 -0.00078 3 Stretch 2 4 1.13363 -0.00078 4 Stretch 2 5 1.13363 -0.00078 - 5 Bend 1 2 3 115.97821 -0.00034 - 6 Bend 1 2 4 115.97821 -0.00034 - 7 Bend 1 2 5 115.97821 -0.00034 - 8 Bend 3 2 4 102.25104 0.00041 - 9 Bend 3 2 5 102.25104 0.00041 - 10 Bend 4 2 5 102.25104 0.00041 + 5 Bend 1 2 3 115.97810 -0.00034 + 6 Bend 1 2 4 115.97810 -0.00034 + 7 Bend 1 2 5 115.97810 -0.00034 + 8 Bend 3 2 4 102.25118 0.00041 + 9 Bend 3 2 5 102.25118 0.00041 + 10 Bend 4 2 5 102.25118 0.00041 NWChem DFT Module @@ -2196,6 +2273,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -2219,11 +2314,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.56542668 1.720 - 2 0.00000000 0.00000000 -0.97343096 2.000 - 3 1.36188689 1.36188689 -1.93206991 1.300 - 4 -1.86037208 0.49848520 -1.93206991 1.300 - 5 0.49848520 -1.86037208 -1.93206991 1.300 + 1 0.00000000 0.00000000 -1.56542561 1.720 + 2 0.00000000 0.00000000 0.97343508 2.000 + 3 1.36188584 1.36188584 1.93206818 1.300 + 4 0.49848481 -1.86037065 1.93206818 1.300 + 5 -1.86037065 0.49848481 1.93206818 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -2327,24 +2422,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 e 12 e 13 a1 14 e 15 e 16 a1 17 e 18 e 19 a1 - Time after variat. SCF: 3.8 - Time prior to 1st pass: 3.8 + Time after variat. SCF: 3.4 + Time prior to 1st pass: 3.4 #quartets = 6.628D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3cona_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 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-ref/QA/scratchdir/h3cona_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 1733 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: @@ -2354,30 +2449,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -115.1949771075 -1.49D+02 1.40D-03 1.23D-03 4.0 - d= 0,ls=0.0,diis 2 -115.1952610259 -2.84D-04 4.99D-04 2.31D-04 4.1 - d= 0,ls=0.0,diis 3 -115.1952657016 -4.68D-06 2.88D-04 2.42D-04 4.2 - d= 0,ls=0.0,diis 4 -115.1952857947 -2.01D-05 3.95D-05 1.50D-06 4.3 - d= 0,ls=0.0,diis 5 -115.1952873751 -1.58D-06 9.46D-06 2.09D-07 4.4 - d= 0,ls=0.0,diis 6 -115.1952870115 3.64D-07 2.57D-06 7.37D-09 4.5 + d= 0,ls=0.0,diis 1 -115.1949768494 -1.49D+02 1.40D-03 1.23D-03 3.5 + d= 0,ls=0.0,diis 2 -115.1952607311 -2.84D-04 4.99D-04 2.31D-04 3.6 + d= 0,ls=0.0,diis 3 -115.1952654083 -4.68D-06 2.88D-04 2.42D-04 3.7 + d= 0,ls=0.0,diis 4 -115.1952855013 -2.01D-05 3.95D-05 1.50D-06 3.8 + d= 0,ls=0.0,diis 5 -115.1952870784 -1.58D-06 9.45D-06 2.09D-07 3.9 + d= 0,ls=0.0,diis 6 -115.1952867147 3.64D-07 2.57D-06 7.37D-09 4.0 - Total DFT energy = -115.195287011538 - One electron energy = -234.453631949421 - Coulomb energy = 96.210035287841 - Exchange-Corr. energy = -15.404436682997 - Nuclear repulsion energy = 34.183054653284 + Total DFT energy = -115.195286714702 + One electron energy = -234.453633602945 + Coulomb energy = 96.210039682442 + Exchange-Corr. energy = -15.404437980454 + Nuclear repulsion energy = 34.183052707247 - Numeric. integr. density = 17.999999797324 + Numeric. integr. density = 17.999998264212 - Total iterative time = 0.7s + Total iterative time = 0.6s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -115.1952870115 + sol phase energy = -115.1952867147 Occupations of the irreducible representations ---------------------------------------------- @@ -2393,177 +2488,177 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.898694D+01 Symmetry=a1 - MO Center= 2.0D-23, 1.8D-23, 8.3D-01, r^2= 1.5D-02 + MO Center= -3.4D-20, -9.7D-20, -8.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992897 1 O s Vector 2 Occ=2.000000D+00 E=-1.018000D+01 Symmetry=a1 - MO Center= 3.5D-19, 5.3D-18, -5.2D-01, r^2= 2.8D-02 + MO Center= 2.4D-18, 4.1D-20, 5.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992979 2 C s - Vector 3 Occ=2.000000D+00 E=-8.603226D-01 Symmetry=a1 - MO Center= 2.2D-19, -8.7D-19, 4.3D-01, r^2= 6.5D-01 + Vector 3 Occ=2.000000D+00 E=-8.603217D-01 Symmetry=a1 + MO Center= 2.1D-18, 2.2D-18, -4.3D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.417237 1 O s 2 0.413120 1 O s + 6 0.417238 1 O s 2 0.413120 1 O s 17 0.214337 2 C s 1 -0.192489 1 O s - Vector 4 Occ=2.000000D+00 E=-5.839472D-01 Symmetry=a1 - MO Center= 3.2D-17, -1.0D-16, -6.3D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-5.839475D-01 Symmetry=a1 + MO Center= 4.5D-17, 1.4D-16, 6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.311010 2 C s 21 0.296684 2 C s - 6 -0.282571 1 O s 2 -0.206718 1 O s - 20 -0.205229 2 C pz 16 -0.154871 2 C s + 17 0.311010 2 C s 21 0.296683 2 C s + 6 -0.282570 1 O s 2 -0.206719 1 O s + 20 0.205229 2 C pz 16 -0.154871 2 C s - Vector 5 Occ=2.000000D+00 E=-3.659065D-01 Symmetry=e - MO Center= -1.2D-01, -1.6D-01, -5.5D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-3.659067D-01 Symmetry=e + MO Center= -1.2D-01, -1.6D-01, 5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.315940 2 C py 18 -0.278624 2 C px - 36 -0.214403 5 H s 35 -0.212110 5 H s - 34 0.199408 4 H s 33 0.197276 4 H s + 19 0.319952 2 C py 18 -0.274007 2 C px + 34 -0.215926 4 H s 33 -0.213618 4 H s + 36 0.197464 5 H s 35 0.195353 5 H s - Vector 6 Occ=2.000000D+00 E=-3.659065D-01 Symmetry=e - MO Center= 1.2D-01, 1.6D-01, -5.5D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.659067D-01 Symmetry=e + MO Center= 1.2D-01, 1.6D-01, 5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.315940 2 C px 19 0.278624 2 C py - 32 0.238914 3 H s 31 0.236359 3 H s + 18 0.319952 2 C px 19 0.274007 2 C py + 32 0.238671 3 H s 31 0.236119 3 H s - Vector 7 Occ=2.000000D+00 E=-3.084158D-01 Symmetry=a1 - MO Center= -2.9D-17, 0.0D+00, 6.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-3.084151D-01 Symmetry=a1 + MO Center= -1.2D-16, 8.8D-17, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.482873 1 O pz 6 0.449690 1 O s + 5 0.482873 1 O pz 6 -0.449689 1 O s 20 -0.357139 2 C pz 9 0.295938 1 O pz - Vector 8 Occ=2.000000D+00 E=-1.464663D-01 Symmetry=e - MO Center= 2.3D-02, 9.0D-02, 4.5D-01, r^2= 1.4D+00 + Vector 8 Occ=2.000000D+00 E=-1.464661D-01 Symmetry=e + MO Center= -8.0D-02, -4.8D-02, -4.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.496187 1 O px 7 0.419729 1 O px - 32 -0.339856 3 H s 4 0.281398 1 O py - 34 0.251228 4 H s 8 0.238037 1 O py - 31 -0.160922 3 H s + 3 0.450032 1 O px 7 0.380687 1 O px + 4 -0.350511 1 O py 36 0.324763 5 H s + 8 -0.296501 1 O py 34 -0.281266 4 H s + 35 0.153775 5 H s - Vector 9 Occ=2.000000D+00 E=-1.464663D-01 Symmetry=e - MO Center= -2.3D-02, -9.0D-02, 4.5D-01, r^2= 1.4D+00 + Vector 9 Occ=2.000000D+00 E=-1.464661D-01 Symmetry=e + MO Center= 8.0D-02, 4.8D-02, -4.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.496187 1 O py 8 0.419729 1 O py - 36 0.341263 5 H s 3 -0.281398 1 O px - 34 -0.247386 4 H s 7 -0.238037 1 O px - 35 0.161588 5 H s + 4 0.450032 1 O py 8 0.380687 1 O py + 3 0.350511 1 O px 32 -0.349891 3 H s + 7 0.296501 1 O px 34 0.212615 4 H s + 31 -0.165673 3 H s - Vector 10 Occ=0.000000D+00 E= 1.297683D-01 Symmetry=a1 - MO Center= -2.8D-16, -3.3D-16, -1.1D+00, r^2= 3.3D+00 + Vector 10 Occ=0.000000D+00 E= 1.297691D-01 Symmetry=a1 + MO Center= -2.2D-16, -3.9D-16, 1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.218633 2 C s 32 -1.148615 3 H s - 34 -1.148615 4 H s 36 -1.148615 5 H s - 24 -0.768586 2 C pz 20 -0.220404 2 C pz - 17 0.159899 2 C s + 21 2.218654 2 C s 32 -1.148618 3 H s + 34 -1.148618 4 H s 36 -1.148618 5 H s + 24 0.768572 2 C pz 20 0.220403 2 C pz + 17 0.159898 2 C s - Vector 11 Occ=0.000000D+00 E= 2.039691D-01 Symmetry=e - MO Center= 3.0D-01, 2.9D-01, -8.8D-01, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 2.039696D-01 Symmetry=e + MO Center= -3.0D-01, -2.8D-01, 8.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.634939 3 H s 23 -0.892987 2 C py - 22 -0.877712 2 C px 36 -0.829684 5 H s - 34 -0.805255 4 H s 19 -0.339744 2 C py - 18 -0.333932 2 C px 8 0.237262 1 O py - 7 0.233203 1 O px + 36 -1.428437 5 H s 34 1.403137 4 H s + 22 -0.898978 2 C px 23 0.871578 2 C py + 18 -0.342022 2 C px 19 0.331598 2 C py + 7 0.238852 1 O px 8 -0.231572 1 O py - Vector 12 Occ=0.000000D+00 E= 2.039691D-01 Symmetry=e - MO Center= -3.0D-01, -2.9D-01, -8.8D-01, r^2= 2.8D+00 + Vector 12 Occ=0.000000D+00 E= 2.039696D-01 Symmetry=e + MO Center= 3.0D-01, 2.8D-01, 8.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.422951 4 H s 36 -1.408847 5 H s - 22 0.892987 2 C px 23 -0.877712 2 C py - 18 0.339744 2 C px 19 -0.333932 2 C py - 7 -0.237262 1 O px 8 0.233203 1 O py + 32 1.634810 3 H s 23 -0.898978 2 C py + 22 -0.871578 2 C px 34 -0.839315 4 H s + 36 -0.795495 5 H s 19 -0.342022 2 C py + 18 -0.331598 2 C px 8 0.238852 1 O py + 7 0.231572 1 O px - Vector 13 Occ=0.000000D+00 E= 2.506104D-01 Symmetry=a1 - MO Center= 1.7D-15, 1.7D-15, -4.3D-01, r^2= 2.4D+00 + Vector 13 Occ=0.000000D+00 E= 2.506114D-01 Symmetry=a1 + MO Center= 2.6D-16, -2.5D-16, 4.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.722074 1 O s 24 -1.707995 2 C pz - 21 -1.386007 2 C s 9 -0.938365 1 O pz - 5 -0.260971 1 O pz + 6 1.722058 1 O s 24 1.707990 2 C pz + 21 -1.385990 2 C s 9 0.938361 1 O pz + 5 0.260972 1 O pz - Vector 14 Occ=0.000000D+00 E= 6.175419D-01 Symmetry=e - MO Center= 7.5D-03, 2.1D-01, -4.4D-01, r^2= 2.0D+00 + Vector 14 Occ=0.000000D+00 E= 6.175431D-01 Symmetry=e + MO Center= 8.5D-02, 1.9D-01, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.567542 2 C py 19 -0.713178 2 C py - 22 -0.682336 2 C px 35 0.444884 5 H s - 36 0.416794 5 H s 18 0.310440 2 C px - 33 -0.280181 4 H s 34 -0.262491 4 H s - 8 -0.213716 1 O py 4 -0.193982 1 O py + 23 1.410473 2 C py 22 -0.966092 2 C px + 19 -0.641714 2 C py 18 0.439537 2 C px + 33 0.424288 4 H s 34 0.397499 4 H s + 35 -0.341606 5 H s 36 -0.320037 5 H s + 8 -0.192300 1 O py 4 -0.174547 1 O py - Vector 15 Occ=0.000000D+00 E= 6.175419D-01 Symmetry=e - MO Center= -7.5D-03, -2.1D-01, -4.4D-01, r^2= 2.0D+00 + Vector 15 Occ=0.000000D+00 E= 6.175431D-01 Symmetry=e + MO Center= -8.5D-02, -1.9D-01, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.567542 2 C px 18 -0.713178 2 C px - 23 0.682336 2 C py 31 -0.418616 3 H s - 32 -0.392185 3 H s 33 0.351945 4 H s - 34 0.329724 4 H s 19 -0.310440 2 C py - 7 -0.213716 1 O px 3 -0.193982 1 O px + 22 1.410473 2 C px 23 0.966092 2 C py + 18 -0.641714 2 C px 31 -0.442189 3 H s + 19 -0.439537 2 C py 32 -0.414269 3 H s + 35 0.292700 5 H s 36 0.274219 5 H s + 7 -0.192300 1 O px 3 -0.174547 1 O px - Vector 16 Occ=0.000000D+00 E= 6.420169D-01 Symmetry=a1 - MO Center= -1.0D-16, 4.4D-16, -1.4D-01, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 6.420162D-01 Symmetry=a1 + MO Center= 3.9D-16, -1.2D-15, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.157660 2 C pz 20 -1.008376 2 C pz - 6 -0.594371 1 O s 17 -0.451395 2 C s - 5 -0.401665 1 O pz 2 0.190819 1 O s - 21 0.176882 2 C s + 24 1.157662 2 C pz 20 -1.008375 2 C pz + 6 0.594369 1 O s 17 0.451395 2 C s + 5 -0.401664 1 O pz 2 -0.190815 1 O s + 21 -0.176883 2 C s - Vector 17 Occ=0.000000D+00 E= 8.596956D-01 Symmetry=e - MO Center= 3.8D-01, -1.5D-01, -9.0D-01, r^2= 2.1D+00 + Vector 17 Occ=0.000000D+00 E= 8.596970D-01 Symmetry=e + MO Center= 5.2D-02, -4.0D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.430831 5 H s 32 1.329395 3 H s - 23 -1.198013 2 C py 19 0.756253 2 C py - 35 0.743862 5 H s 31 -0.691128 3 H s - 22 -0.240647 2 C px 29 0.229006 2 C dyz - 26 -0.183104 2 C dxy 8 0.165182 1 O py + 34 1.593217 4 H s 23 1.156328 2 C py + 36 -0.889756 5 H s 33 -0.828282 4 H s + 19 -0.729940 2 C py 32 -0.703461 3 H s + 35 0.462567 5 H s 22 -0.395047 2 C px + 31 0.365716 3 H s 18 0.249376 2 C px - Vector 18 Occ=0.000000D+00 E= 8.596956D-01 Symmetry=e - MO Center= -3.8D-01, 1.5D-01, -9.0D-01, r^2= 2.1D+00 + Vector 18 Occ=0.000000D+00 E= 8.596970D-01 Symmetry=e + MO Center= -5.2D-02, 4.0D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.593617 4 H s 22 1.198013 2 C px - 32 -0.884654 3 H s 33 -0.828492 4 H s - 18 -0.756253 2 C px 36 -0.708962 5 H s - 31 0.459915 3 H s 35 0.368576 5 H s - 23 -0.240647 2 C py 27 -0.229006 2 C dxz + 32 1.433545 3 H s 36 -1.325988 5 H s + 22 -1.156328 2 C px 31 -0.745272 3 H s + 18 0.729940 2 C px 35 0.689355 5 H s + 23 -0.395047 2 C py 19 0.249376 2 C py + 27 -0.221037 2 C dxz 26 -0.197449 2 C dxy - Vector 19 Occ=0.000000D+00 E= 9.010743D-01 Symmetry=a1 - MO Center= 3.6D-15, 7.2D-16, 5.8D-01, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 9.010744D-01 Symmetry=a1 + MO Center= -5.1D-16, 7.9D-16, -5.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.593900 1 O s 2 -0.868533 1 O s - 9 0.584658 1 O pz 24 -0.516114 2 C pz - 5 -0.499875 1 O pz 21 0.439112 2 C s - 31 -0.407978 3 H s 33 -0.407978 4 H s - 35 -0.407978 5 H s 15 -0.335467 1 O dzz + 6 1.593894 1 O s 2 -0.868535 1 O s + 9 -0.584662 1 O pz 24 0.516118 2 C pz + 5 0.499877 1 O pz 21 0.439155 2 C s + 31 -0.407975 3 H s 33 -0.407975 4 H s + 35 -0.407975 5 H s 15 -0.335467 1 O dzz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.24231185 + x = 0.00000000 y = 0.00000000 z = -0.24230987 moments of inertia (a.u.) ------------------ - 65.640126034791 0.000000000000 0.000000000000 - 0.000000000000 65.640126034791 0.000000000000 - 0.000000000000 0.000000000000 11.215495210715 + 65.640169567944 0.000000000000 0.000000000000 + 0.000000000000 65.640169567944 0.000000000000 + 0.000000000000 0.000000000000 11.215477925970 Multipole analysis of the density --------------------------------- @@ -2574,21 +2669,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.075814 -0.981216 -0.981216 0.886618 + 1 0 0 1 1.075819 0.981205 0.981205 -0.886590 - 2 2 0 0 -11.675834 -8.620021 -8.620021 5.564208 + 2 2 0 0 -11.675824 -8.620012 -8.620012 5.564199 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -11.675834 -8.620021 -8.620021 5.564208 + 2 0 2 0 -11.675824 -8.620012 -8.620012 5.564199 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -14.401669 -25.445122 -25.445122 36.488575 + 2 0 0 2 -14.401664 -25.445120 -25.445120 36.488576 Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-6.6D-04 hess= 2.3D-04 energy= -115.195287 mode=downhill - new step= 1.45 predicted energy= -115.195333 + new step= 1.45 predicted energy= -115.195332 -------- Step 2 @@ -2602,11 +2697,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.82424783 - 2 c 6.0000 0.00000000 0.00000000 -0.51049303 - 3 h 1.0000 0.72069354 0.72069354 -1.02256882 - 4 h 1.0000 -0.98448568 0.26379214 -1.02256882 - 5 h 1.0000 0.26379214 -0.98448568 -1.02256882 + 1 o 8.0000 0.00000000 0.00000000 -0.82424752 + 2 c 6.0000 0.00000000 0.00000000 0.51049533 + 3 h 1.0000 0.72069287 0.72069287 1.02256795 + 4 h 1.0000 0.26379190 -0.98448477 1.02256795 + 5 h 1.0000 -0.98448477 0.26379190 1.02256795 Atomic Mass ----------- @@ -2616,13 +2711,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.3012593924 + Effective nuclear repulsion energy (a.u.) 34.3012526127 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.8755440910 + 0.0000000000 0.0000000000 -0.8755181957 Symmetry information -------------------- @@ -2642,6 +2737,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -2665,11 +2778,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.55760254 1.720 - 2 0.00000000 0.00000000 -0.96469194 2.000 - 3 1.36191331 1.36191331 -1.93237487 1.300 - 4 -1.86040818 0.49849487 -1.93237487 1.300 - 5 0.49849487 -1.86040818 -1.93237487 1.300 + 1 0.00000000 0.00000000 -1.55760196 1.720 + 2 0.00000000 0.00000000 0.96469630 2.000 + 3 1.36191205 1.36191205 1.93237322 1.300 + 4 0.49849441 -1.86040646 1.93237322 1.300 + 5 -1.86040646 0.49849441 1.93237322 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -2773,24 +2886,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 e 12 e 13 a1 14 e 15 e 16 a1 17 e 18 e 19 a1 - Time after variat. SCF: 4.6 - Time prior to 1st pass: 4.6 + Time after variat. SCF: 4.0 + Time prior to 1st pass: 4.0 #quartets = 6.628D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3cona_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 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-ref/QA/scratchdir/h3cona_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 1733 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: @@ -2800,29 +2913,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -115.1952416067 -1.49D+02 6.37D-04 2.56D-04 4.7 - d= 0,ls=0.0,diis 2 -115.1953088703 -6.73D-05 2.28D-04 4.80D-05 4.9 - d= 0,ls=0.0,diis 3 -115.1953112366 -2.37D-06 1.31D-04 4.96D-05 5.0 - d= 0,ls=0.0,diis 4 -115.1953147734 -3.54D-06 1.72D-05 2.91D-07 5.1 - d= 0,ls=0.0,diis 5 -115.1953154277 -6.54D-07 4.09D-06 3.73D-08 5.2 + d= 0,ls=0.0,diis 1 -115.1952413178 -1.49D+02 6.37D-04 2.56D-04 4.2 + d= 0,ls=0.0,diis 2 -115.1953085770 -6.73D-05 2.28D-04 4.80D-05 4.3 + d= 0,ls=0.0,diis 3 -115.1953109445 -2.37D-06 1.31D-04 4.96D-05 4.4 + d= 0,ls=0.0,diis 4 -115.1953144811 -3.54D-06 1.72D-05 2.91D-07 4.5 + d= 0,ls=0.0,diis 5 -115.1953151335 -6.52D-07 4.09D-06 3.73D-08 4.6 - Total DFT energy = -115.195315427746 - One electron energy = -234.665326781053 - Coulomb energy = 96.307243990055 - Exchange-Corr. energy = -15.406367484704 - Nuclear repulsion energy = 34.301259392444 + Total DFT energy = -115.195315133507 + One electron energy = -234.665320256026 + Coulomb energy = 96.307244871973 + Exchange-Corr. energy = -15.406368753248 + Nuclear repulsion energy = 34.301252612670 - Numeric. integr. density = 17.999999899553 + Numeric. integr. density = 17.999998247238 - Total iterative time = 0.6s + Total iterative time = 0.5s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -115.1953154277 + sol phase energy = -115.1953151335 Occupations of the irreducible representations ---------------------------------------------- @@ -2838,181 +2951,178 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.898787D+01 Symmetry=a1 - MO Center= -1.3D-19, 1.5D-19, 8.2D-01, r^2= 1.5D-02 + MO Center= 3.0D-23, 9.9D-24, -8.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992891 1 O s Vector 2 Occ=2.000000D+00 E=-1.018056D+01 Symmetry=a1 - MO Center= 7.0D-19, -1.9D-18, -5.1D-01, r^2= 2.8D-02 + MO Center= -5.1D-21, 2.5D-21, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992977 2 C s - Vector 3 Occ=2.000000D+00 E=-8.648145D-01 Symmetry=a1 - MO Center= -8.1D-20, -2.2D-19, 4.3D-01, r^2= 6.4D-01 + Vector 3 Occ=2.000000D+00 E=-8.648134D-01 Symmetry=a1 + MO Center= 1.2D-17, -1.9D-18, -4.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.413214 1 O s 6 0.414403 1 O s + 2 0.413214 1 O s 6 0.414404 1 O s 17 0.215158 2 C s 1 -0.192451 1 O s - Vector 4 Occ=2.000000D+00 E=-5.831335D-01 Symmetry=a1 - MO Center= 2.0D-17, 2.4D-17, -6.4D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-5.831339D-01 Symmetry=a1 + MO Center= 6.6D-17, 1.4D-16, 6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.310301 2 C s 21 0.296612 2 C s - 6 -0.280652 1 O s 20 -0.206993 2 C pz - 2 -0.205499 1 O s 16 -0.154579 2 C s + 17 0.310301 2 C s 21 0.296611 2 C s + 6 -0.280652 1 O s 20 0.206993 2 C pz + 2 -0.205500 1 O s 16 -0.154579 2 C s - Vector 5 Occ=2.000000D+00 E=-3.661540D-01 Symmetry=e - MO Center= -2.0D-01, -2.5D-02, -5.4D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-3.661542D-01 Symmetry=e + MO Center= -1.5D-01, -1.4D-01, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.377965 2 C px 34 -0.233342 4 H s - 33 -0.230655 4 H s 19 -0.184472 2 C py - 3 0.181388 1 O px 22 0.176212 2 C px - 36 0.156008 5 H s 35 0.154212 5 H s + 18 0.302025 2 C px 19 -0.292693 2 C py + 36 -0.207713 5 H s 35 -0.205321 5 H s + 34 0.203983 4 H s 33 0.201635 4 H s - Vector 6 Occ=2.000000D+00 E=-3.661540D-01 Symmetry=e - MO Center= 2.0D-01, 2.5D-02, -5.4D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.661542D-01 Symmetry=e + MO Center= 1.5D-01, 1.4D-01, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.377965 2 C py 32 0.224791 3 H s - 31 0.222203 3 H s 18 0.184472 2 C px - 4 0.181388 1 O py 36 -0.179369 5 H s - 35 -0.177303 5 H s 23 0.176212 2 C py + 19 0.302025 2 C py 18 0.292693 2 C px + 32 0.237693 3 H s 31 0.234956 3 H s - Vector 7 Occ=2.000000D+00 E=-3.106436D-01 Symmetry=a1 - MO Center= -4.4D-17, 3.3D-17, 6.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-3.106428D-01 Symmetry=a1 + MO Center= -3.5D-17, -9.8D-17, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.484091 1 O pz 6 0.450629 1 O s - 20 -0.355987 2 C pz 9 0.296244 1 O pz + 5 0.484090 1 O pz 6 -0.450628 1 O s + 20 -0.355988 2 C pz 9 0.296245 1 O pz - Vector 8 Occ=2.000000D+00 E=-1.473631D-01 Symmetry=e - MO Center= -3.9D-02, -8.8D-02, 4.4D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-1.473628D-01 Symmetry=e + MO Center= -5.4D-02, -8.0D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.469120 1 O py 8 0.396466 1 O py - 36 0.337437 5 H s 3 -0.321211 1 O px - 7 -0.271464 1 O px 34 -0.271628 4 H s - 35 0.159950 5 H s + 4 0.438531 1 O py 8 0.370614 1 O py + 3 -0.361859 1 O px 34 0.325465 4 H s + 7 -0.305816 1 O px 36 -0.291351 5 H s + 33 0.154274 4 H s - Vector 9 Occ=2.000000D+00 E=-1.473631D-01 Symmetry=e - MO Center= 3.9D-02, 8.8D-02, 4.4D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-1.473628D-01 Symmetry=e + MO Center= 5.4D-02, 8.0D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.469120 1 O px 7 0.396466 1 O px - 32 -0.351644 3 H s 4 0.321211 1 O py - 8 0.271464 1 O py 34 0.232815 4 H s - 31 -0.166684 3 H s + 3 0.438531 1 O px 7 0.370614 1 O px + 4 0.361859 1 O py 32 -0.356119 3 H s + 8 0.305816 1 O py 36 0.207603 5 H s + 31 -0.168804 3 H s - Vector 10 Occ=0.000000D+00 E= 1.293071D-01 Symmetry=a1 - MO Center= -1.7D-15, 1.3D-14, -1.1D+00, r^2= 3.3D+00 + Vector 10 Occ=0.000000D+00 E= 1.293080D-01 Symmetry=a1 + MO Center= -3.3D-16, 1.9D-16, 1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.211438 2 C s 32 -1.146411 3 H s - 34 -1.146411 4 H s 36 -1.146411 5 H s - 24 -0.772901 2 C pz 20 -0.221867 2 C pz - 17 0.159509 2 C s + 21 2.211459 2 C s 32 -1.146414 3 H s + 34 -1.146414 4 H s 36 -1.146414 5 H s + 24 0.772887 2 C pz 20 0.221866 2 C pz + 17 0.159508 2 C s - Vector 11 Occ=0.000000D+00 E= 2.040719D-01 Symmetry=e - MO Center= 3.8D-01, 1.6D-01, -8.7D-01, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 2.040724D-01 Symmetry=e + MO Center= -4.1D-01, -6.3D-02, 8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.600095 3 H s 36 -1.063091 5 H s - 23 -1.032839 2 C py 22 -0.703281 2 C px - 34 -0.537004 4 H s 19 -0.395011 2 C py - 8 0.279489 1 O py 18 -0.268971 2 C px - 7 0.190310 1 O px + 36 1.593656 5 H s 22 1.114313 2 C px + 34 -1.087744 4 H s 23 -0.565395 2 C py + 32 -0.505912 3 H s 18 0.426171 2 C px + 7 -0.301534 1 O px 19 -0.216236 2 C py + 8 0.152996 1 O py 3 -0.152117 1 O px - Vector 12 Occ=0.000000D+00 E= 2.040719D-01 Symmetry=e - MO Center= -3.8D-01, -1.6D-01, -8.7D-01, r^2= 2.8D+00 + Vector 12 Occ=0.000000D+00 E= 2.040724D-01 Symmetry=e + MO Center= 4.1D-01, 6.3D-02, 8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.537591 4 H s 36 -1.233854 5 H s - 22 1.032839 2 C px 23 -0.703281 2 C py - 18 0.395011 2 C px 32 -0.303737 3 H s - 7 -0.279489 1 O px 19 -0.268971 2 C py - 8 0.190310 1 O py + 32 1.548107 3 H s 34 -1.212186 4 H s + 23 -1.114313 2 C py 22 -0.565395 2 C px + 19 -0.426171 2 C py 36 -0.335921 5 H s + 8 0.301534 1 O py 18 -0.216236 2 C px + 7 0.152996 1 O px 4 0.152117 1 O py - Vector 13 Occ=0.000000D+00 E= 2.518953D-01 Symmetry=a1 - MO Center= 1.2D-15, -1.1D-15, -4.4D-01, r^2= 2.4D+00 + Vector 13 Occ=0.000000D+00 E= 2.518962D-01 Symmetry=a1 + MO Center= 2.5D-17, -2.5D-17, 4.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.759211 1 O s 24 -1.731602 2 C pz - 21 -1.411051 2 C s 9 -0.941687 1 O pz - 5 -0.253779 1 O pz + 6 1.759194 1 O s 24 1.731596 2 C pz + 21 -1.411033 2 C s 9 0.941683 1 O pz + 5 0.253781 1 O pz - Vector 14 Occ=0.000000D+00 E= 6.178683D-01 Symmetry=e - MO Center= -1.9D-01, 9.2D-02, -4.4D-01, r^2= 2.0D+00 + Vector 14 Occ=0.000000D+00 E= 6.178694D-01 Symmetry=e + MO Center= -1.9D-01, -9.4D-02, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.689419 2 C py 19 -0.769776 2 C py - 35 0.406495 5 H s 36 0.386503 5 H s - 31 -0.364666 3 H s 32 -0.346731 3 H s - 22 0.286743 2 C px 8 -0.231677 1 O py - 4 -0.208549 1 O py + 23 1.390791 2 C py 22 1.001028 2 C px + 19 -0.633705 2 C py 18 -0.456112 2 C px + 31 -0.441370 3 H s 32 -0.419662 3 H s + 33 0.282973 4 H s 34 0.269055 4 H s + 8 -0.190723 1 O py 4 -0.171687 1 O py - Vector 15 Occ=0.000000D+00 E= 6.178683D-01 Symmetry=e - MO Center= 1.9D-01, -9.2D-02, -4.4D-01, r^2= 2.0D+00 + Vector 15 Occ=0.000000D+00 E= 6.178694D-01 Symmetry=e + MO Center= 1.9D-01, 9.4D-02, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.689419 2 C px 18 -0.769776 2 C px - 33 0.445230 4 H s 34 0.423333 4 H s - 23 -0.286743 2 C py 31 -0.258840 3 H s - 32 -0.246109 3 H s 7 -0.231677 1 O px - 3 -0.208549 1 O px 35 -0.186391 5 H s + 22 1.390791 2 C px 23 -1.001028 2 C py + 18 -0.633705 2 C px 19 0.456112 2 C py + 35 0.418200 5 H s 36 0.397631 5 H s + 33 -0.346276 4 H s 34 -0.329244 4 H s + 7 -0.190723 1 O px 3 -0.171687 1 O px - Vector 16 Occ=0.000000D+00 E= 6.482056D-01 Symmetry=a1 - MO Center= 3.0D-18, 2.9D-17, -1.2D-01, r^2= 1.3D+00 + Vector 16 Occ=0.000000D+00 E= 6.482046D-01 Symmetry=a1 + MO Center= 5.2D-18, -6.1D-18, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.137950 2 C pz 20 -1.010187 2 C pz - 6 -0.573455 1 O s 17 -0.454727 2 C s - 5 -0.402852 1 O pz 2 0.194487 1 O s - 21 0.157120 2 C s + 24 1.137954 2 C pz 20 -1.010187 2 C pz + 6 0.573454 1 O s 17 0.454726 2 C s + 5 -0.402851 1 O pz 2 -0.194484 1 O s + 21 -0.157123 2 C s - Vector 17 Occ=0.000000D+00 E= 8.580316D-01 Symmetry=e - MO Center= 3.7D-01, -1.7D-01, -9.0D-01, r^2= 2.1D+00 + Vector 17 Occ=0.000000D+00 E= 8.580331D-01 Symmetry=e + MO Center= 1.3D-01, 3.9D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.444580 5 H s 32 -1.304582 3 H s - 23 1.192872 2 C py 19 -0.753611 2 C py - 35 -0.754659 5 H s 31 0.681523 3 H s - 29 -0.230240 2 C dyz 22 0.209464 2 C px - 26 0.179912 2 C dxy 8 -0.161250 1 O py + 32 1.549774 3 H s 36 -1.095555 5 H s + 22 -1.031963 2 C px 31 -0.809611 3 H s + 18 0.651956 2 C px 23 -0.633942 2 C py + 35 0.572324 5 H s 34 -0.454219 4 H s + 19 0.400501 2 C py 33 0.237287 4 H s - Vector 18 Occ=0.000000D+00 E= 8.580316D-01 Symmetry=e - MO Center= -3.7D-01, 1.7D-01, -9.0D-01, r^2= 2.1D+00 + Vector 18 Occ=0.000000D+00 E= 8.580331D-01 Symmetry=e + MO Center= -1.3D-01, -3.9D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.587229 4 H s 22 1.192872 2 C px - 32 -0.914857 3 H s 33 -0.829180 4 H s - 18 -0.753611 2 C px 36 -0.672372 5 H s - 31 0.477928 3 H s 35 0.351252 5 H s - 27 -0.230240 2 C dxz 23 -0.209464 2 C py + 34 1.527281 4 H s 36 -1.157006 5 H s + 23 1.031963 2 C py 33 -0.797860 4 H s + 19 -0.651956 2 C py 22 -0.633942 2 C px + 35 0.604427 5 H s 18 0.400501 2 C px + 32 -0.370275 3 H s 29 0.199182 2 C dyz - Vector 19 Occ=0.000000D+00 E= 9.015599D-01 Symmetry=a1 - MO Center= 3.0D-18, -2.3D-15, 6.2D-01, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 9.015601D-01 Symmetry=a1 + MO Center= 4.7D-17, -2.3D-16, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.581089 1 O s 2 -0.862947 1 O s - 9 0.613540 1 O pz 5 -0.515573 1 O pz - 24 -0.514390 2 C pz 21 0.436932 2 C s - 31 -0.393900 3 H s 33 -0.393900 4 H s - 35 -0.393900 5 H s 15 -0.337013 1 O dzz + 6 1.581084 1 O s 2 -0.862949 1 O s + 9 -0.613545 1 O pz 5 0.515574 1 O pz + 24 0.514396 2 C pz 21 0.436979 2 C s + 31 -0.393897 3 H s 33 -0.393897 4 H s + 35 -0.393897 5 H s 15 -0.337013 1 O dzz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.24162838 + x = 0.00000000 y = 0.00000000 z = -0.24162655 moments of inertia (a.u.) ------------------ - 65.060082887222 0.000000000000 0.000000000000 - 0.000000000000 65.060082887222 0.000000000000 - 0.000000000000 0.000000000000 11.215930363609 + 65.060152389501 0.000000000000 0.000000000000 + 0.000000000000 65.060152389501 0.000000000000 + 0.000000000000 0.000000000000 11.215909658586 Multipole analysis of the density --------------------------------- @@ -3023,14 +3133,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.044130 -0.959837 -0.959837 0.875544 + 1 0 0 1 1.044136 0.959827 0.959827 -0.875518 - 2 2 0 0 -11.700683 -8.632553 -8.632553 5.564424 + 2 2 0 0 -11.700671 -8.632542 -8.632542 5.564413 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -11.700683 -8.632553 -8.632553 5.564424 + 2 0 2 0 -11.700671 -8.632542 -8.632542 5.564413 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -14.407847 -25.301427 -25.301427 36.195007 + 2 0 0 2 -14.407842 -25.301433 -25.301433 36.195023 Parallel integral file used 4 records with 0 large values @@ -3053,23 +3163,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.557603 0.000000 0.000000 -0.001814 - 2 c 0.000000 0.000000 -0.964692 0.000000 0.000000 0.001419 - 3 h 1.361913 1.361913 -1.932375 0.000118 0.000118 0.000132 - 4 h -1.860408 0.498495 -1.932375 -0.000161 0.000043 0.000132 - 5 h 0.498495 -1.860408 -1.932375 0.000043 -0.000161 0.000132 + 1 o 0.000000 0.000000 -1.557602 0.000000 0.000000 0.001814 + 2 c 0.000000 0.000000 0.964696 0.000000 0.000000 -0.001419 + 3 h 1.361912 1.361912 1.932373 0.000118 0.000118 -0.000132 + 4 h 0.498494 -1.860406 1.932373 0.000043 -0.000161 -0.000132 + 5 h -1.860406 0.498494 1.932373 -0.000161 0.000043 -0.000132 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.20 | + | CPU | 0.02 | 0.19 | ---------------------------------------- - | WALL | 0.03 | 0.20 | + | WALL | 0.03 | 0.19 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -115.19531543 -4.6D-04 0.00181 0.00058 0.00982 0.02831 8.7 +@ 2 -115.19531513 -4.6D-04 0.00181 0.00058 0.00982 0.02830 7.9 @@ -3085,12 +3195,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.14062 0.00009 3 Stretch 2 4 1.14062 0.00009 4 Stretch 2 5 1.14062 0.00009 - 5 Bend 1 2 3 116.67596 -0.00009 - 6 Bend 1 2 4 116.67596 -0.00009 - 7 Bend 1 2 5 116.67596 -0.00009 - 8 Bend 3 2 4 101.40096 0.00011 - 9 Bend 3 2 5 101.40096 0.00011 - 10 Bend 4 2 5 101.40096 0.00011 + 5 Bend 1 2 3 116.67584 -0.00009 + 6 Bend 1 2 4 116.67584 -0.00009 + 7 Bend 1 2 5 116.67584 -0.00009 + 8 Bend 3 2 4 101.40111 0.00011 + 9 Bend 3 2 5 101.40111 0.00011 + 10 Bend 4 2 5 101.40111 0.00011 NWChem DFT Module @@ -3098,6 +3208,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -3121,11 +3249,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.56130702 1.720 - 2 0.00000000 0.00000000 -0.96565275 2.000 - 3 1.36113601 1.36113601 -1.93328942 1.300 - 4 -1.85934636 0.49821036 -1.93328942 1.300 - 5 0.49821036 -1.85934636 -1.93328942 1.300 + 1 0.00000000 0.00000000 -1.56130648 1.720 + 2 0.00000000 0.00000000 0.96565605 2.000 + 3 1.36113462 1.36113462 1.93328815 1.300 + 4 0.49820985 -1.85934447 1.93328815 1.300 + 5 -1.85934447 0.49820985 1.93328815 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -3229,24 +3357,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 e 12 e 13 a1 14 e 15 e 16 a1 17 e 18 e 19 a1 - Time after variat. SCF: 5.6 - Time prior to 1st pass: 5.6 + Time after variat. SCF: 4.9 + Time prior to 1st pass: 4.9 #quartets = 6.628D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3cona_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 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-ref/QA/scratchdir/h3cona_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 1733 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: @@ -3256,28 +3384,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -115.1953146545 -1.49D+02 1.61D-04 1.77D-05 5.7 - d= 0,ls=0.0,diis 2 -115.1953146805 -2.60D-08 4.67D-05 1.62D-06 5.9 - d= 0,ls=0.0,diis 3 -115.1953140102 6.70D-07 2.83D-05 2.16D-06 6.0 - d= 0,ls=0.0,diis 4 -115.1953144885 -4.78D-07 4.09D-06 2.80D-08 6.1 + d= 0,ls=0.0,diis 1 -115.1953143609 -1.49D+02 1.60D-04 1.77D-05 5.1 + d= 0,ls=0.0,diis 2 -115.1953143844 -2.35D-08 4.67D-05 1.62D-06 5.2 + d= 0,ls=0.0,diis 3 -115.1953137143 6.70D-07 2.83D-05 2.15D-06 5.3 + d= 0,ls=0.0,diis 4 -115.1953141919 -4.78D-07 4.08D-06 2.80D-08 5.3 - Total DFT energy = -115.195314488548 - One electron energy = -234.598693622042 - Coulomb energy = 96.275603959117 - Exchange-Corr. energy = -15.405598691127 - Nuclear repulsion energy = 34.265223492729 + Total DFT energy = -115.195314191948 + One electron energy = -234.598695915073 + Coulomb energy = 96.275608338053 + Exchange-Corr. energy = -15.405599922105 + Nuclear repulsion energy = 34.265222256749 - Numeric. integr. density = 17.999999871778 + Numeric. integr. density = 17.999998246567 - Total iterative time = 0.5s + Total iterative time = 0.4s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -115.1953144885 + sol phase energy = -115.1953141919 Occupations of the irreducible representations ---------------------------------------------- @@ -3293,181 +3421,178 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.898779D+01 Symmetry=a1 - MO Center= -1.2D-19, -3.6D-20, 8.3D-01, r^2= 1.5D-02 + MO Center= 5.4D-20, -1.1D-19, -8.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992893 1 O s Vector 2 Occ=2.000000D+00 E=-1.018046D+01 Symmetry=a1 - MO Center= -4.2D-21, -6.8D-21, -5.1D-01, r^2= 2.8D-02 + MO Center= 3.2D-18, 2.6D-19, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992978 2 C s - Vector 3 Occ=2.000000D+00 E=-8.636150D-01 Symmetry=a1 - MO Center= -2.0D-17, -2.3D-17, 4.3D-01, r^2= 6.4D-01 + Vector 3 Occ=2.000000D+00 E=-8.636141D-01 Symmetry=a1 + MO Center= -1.5D-18, -2.2D-18, -4.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.413277 1 O s 6 0.415274 1 O s 17 0.214859 2 C s 1 -0.192490 1 O s - Vector 4 Occ=2.000000D+00 E=-5.835199D-01 Symmetry=a1 - MO Center= -3.5D-17, 2.0D-16, -6.4D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-5.835203D-01 Symmetry=a1 + MO Center= 1.0D-16, -1.6D-16, 6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.310451 2 C s 21 0.296632 2 C s - 6 -0.280835 1 O s 2 -0.205667 1 O s - 20 -0.206640 2 C pz 16 -0.154649 2 C s + 17 0.310451 2 C s 21 0.296630 2 C s + 6 -0.280834 1 O s 2 -0.205668 1 O s + 20 0.206639 2 C pz 16 -0.154649 2 C s - Vector 5 Occ=2.000000D+00 E=-3.659534D-01 Symmetry=e - MO Center= 1.4D-01, -1.5D-01, -5.4D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-3.659536D-01 Symmetry=e + MO Center= 1.7D-01, 1.0D-01, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.420705 2 C py 36 -0.231047 5 H s - 35 -0.228302 5 H s 4 0.200593 1 O py - 23 0.196108 2 C py 32 0.165862 3 H s - 31 0.163892 3 H s + 19 0.330353 2 C py 18 0.260581 2 C px + 32 0.236603 3 H s 31 0.233793 3 H s + 4 0.157512 1 O py 23 0.153990 2 C py - Vector 6 Occ=2.000000D+00 E=-3.659534D-01 Symmetry=e - MO Center= -1.4D-01, 1.5D-01, -5.4D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.659536D-01 Symmetry=e + MO Center= -1.7D-01, -1.0D-01, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.420705 2 C px 34 -0.229156 4 H s - 33 -0.226433 4 H s 3 0.200593 1 O px - 22 0.196108 2 C px 32 0.171030 3 H s - 31 0.168998 3 H s + 18 0.330353 2 C px 19 -0.260581 2 C py + 36 -0.218873 5 H s 35 -0.216273 5 H s + 34 0.190937 4 H s 33 0.188668 4 H s + 3 0.157512 1 O px 22 0.153990 2 C px - Vector 7 Occ=2.000000D+00 E=-3.101923D-01 Symmetry=a1 - MO Center= -8.8D-17, -3.5D-18, 6.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-3.101918D-01 Symmetry=a1 + MO Center= 1.4D-17, 4.4D-17, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.483754 1 O pz 6 0.450407 1 O s + 5 0.483754 1 O pz 6 -0.450406 1 O s 20 -0.356197 2 C pz 9 0.296120 1 O pz - Vector 8 Occ=2.000000D+00 E=-1.472339D-01 Symmetry=e - MO Center= 9.5D-02, 9.6D-03, 4.4D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-1.472338D-01 Symmetry=e + MO Center= 8.5D-02, 4.4D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.514058 1 O py 8 0.434469 1 O py - 32 -0.335810 3 H s 36 0.271522 5 H s - 3 0.243975 1 O px 7 0.206202 1 O px - 31 -0.159112 3 H s + 4 0.459141 1 O py 8 0.388055 1 O py + 32 -0.352297 3 H s 3 0.336109 1 O px + 7 0.284071 1 O px 34 0.223350 4 H s + 31 -0.166923 3 H s - Vector 9 Occ=2.000000D+00 E=-1.472339D-01 Symmetry=e - MO Center= -9.5D-02, -9.6D-03, 4.4D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-1.472338D-01 Symmetry=e + MO Center= -8.5D-02, -4.4D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.514058 1 O px 7 0.434469 1 O px - 34 0.350643 4 H s 4 -0.243975 1 O py - 36 -0.230996 5 H s 8 -0.206202 1 O py - 33 0.166140 4 H s + 3 0.459141 1 O px 7 0.388055 1 O px + 4 -0.336109 1 O py 36 0.332350 5 H s + 8 -0.284071 1 O py 34 -0.277847 4 H s + 35 0.157472 5 H s - Vector 10 Occ=0.000000D+00 E= 1.293943D-01 Symmetry=a1 - MO Center= 1.8D-15, -3.3D-15, -1.1D+00, r^2= 3.3D+00 + Vector 10 Occ=0.000000D+00 E= 1.293950D-01 Symmetry=a1 + MO Center= 2.2D-16, 8.3D-17, 1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.214397 2 C s 32 -1.147300 3 H s - 34 -1.147300 4 H s 36 -1.147300 5 H s - 24 -0.772809 2 C pz 20 -0.221328 2 C pz - 17 0.159540 2 C s + 21 2.214418 2 C s 32 -1.147303 3 H s + 34 -1.147303 4 H s 36 -1.147303 5 H s + 24 0.772796 2 C pz 20 0.221327 2 C pz + 17 0.159539 2 C s - Vector 11 Occ=0.000000D+00 E= 2.040621D-01 Symmetry=e - MO Center= 6.0D-02, 4.1D-01, -8.7D-01, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 2.040627D-01 Symmetry=e + MO Center= -3.8D-01, 1.5D-01, 8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.547114 3 H s 34 -1.217427 4 H s - 22 -1.116344 2 C px 23 -0.560747 2 C py - 18 -0.426812 2 C px 36 -0.329687 5 H s - 7 0.300895 1 O px 19 -0.214391 2 C py - 3 0.151966 1 O px 8 0.151142 1 O py + 36 1.627768 5 H s 22 1.221360 2 C px + 32 -0.884482 3 H s 34 -0.743286 4 H s + 18 0.466963 2 C px 7 -0.329199 1 O px + 23 -0.262572 2 C py 3 -0.166261 1 O px - Vector 12 Occ=0.000000D+00 E= 2.040621D-01 Symmetry=e - MO Center= -6.0D-02, -4.1D-01, -8.7D-01, r^2= 2.8D+00 + Vector 12 Occ=0.000000D+00 E= 2.040627D-01 Symmetry=e + MO Center= 3.8D-01, -1.5D-01, 8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.596108 5 H s 23 1.116344 2 C py - 34 -1.083571 4 H s 22 -0.560747 2 C px - 32 -0.512537 3 H s 19 0.426812 2 C py - 8 -0.300895 1 O py 18 -0.214391 2 C px - 4 -0.151966 1 O py 7 0.151142 1 O px + 34 -1.450448 4 H s 32 1.368928 3 H s + 23 -1.221360 2 C py 19 -0.466963 2 C py + 8 0.329199 1 O py 22 -0.262572 2 C px + 4 0.166261 1 O py - Vector 13 Occ=0.000000D+00 E= 2.514706D-01 Symmetry=a1 - MO Center= -7.4D-17, -6.3D-16, -4.3D-01, r^2= 2.4D+00 + Vector 13 Occ=0.000000D+00 E= 2.514715D-01 Symmetry=a1 + MO Center= 4.0D-16, 2.0D-15, 4.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.748997 1 O s 24 -1.726531 2 C pz - 21 -1.400038 2 C s 9 -0.940823 1 O pz - 5 -0.255819 1 O pz + 6 1.748982 1 O s 24 1.726527 2 C pz + 21 -1.400019 2 C s 9 0.940820 1 O pz + 5 0.255820 1 O pz - Vector 14 Occ=0.000000D+00 E= 6.177276D-01 Symmetry=e - MO Center= -2.0D-01, -5.2D-02, -4.4D-01, r^2= 2.0D+00 + Vector 14 Occ=0.000000D+00 E= 6.177288D-01 Symmetry=e + MO Center= 6.4D-02, -2.0D-01, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.486807 2 C py 22 0.846365 2 C px - 19 -0.677607 2 C py 31 -0.432191 3 H s - 32 -0.407582 3 H s 18 -0.385728 2 C px - 35 0.318836 5 H s 36 0.300681 5 H s - 8 -0.203437 1 O py 4 -0.184074 1 O py + 22 1.662468 2 C px 18 -0.757661 2 C px + 23 0.403885 2 C py 35 0.393287 5 H s + 31 -0.382768 3 H s 36 0.370893 5 H s + 32 -0.360972 3 H s 7 -0.227470 1 O px + 3 -0.205825 1 O px 19 -0.184068 2 C py - Vector 15 Occ=0.000000D+00 E= 6.177276D-01 Symmetry=e - MO Center= 2.0D-01, 5.2D-02, -4.4D-01, r^2= 2.0D+00 + Vector 15 Occ=0.000000D+00 E= 6.177288D-01 Symmetry=e + MO Center= -6.4D-02, 2.0D-01, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.486807 2 C px 23 -0.846365 2 C py - 18 -0.677607 2 C px 33 0.433606 4 H s - 34 0.408916 4 H s 19 0.385728 2 C py - 35 -0.314972 5 H s 36 -0.297037 5 H s - 7 -0.203437 1 O px 3 -0.184074 1 O px + 23 1.662468 2 C py 19 -0.757661 2 C py + 33 0.448056 4 H s 34 0.422542 4 H s + 22 -0.403885 2 C px 31 -0.233138 3 H s + 8 -0.227470 1 O py 32 -0.219863 3 H s + 35 -0.214918 5 H s 4 -0.205825 1 O py - Vector 16 Occ=0.000000D+00 E= 6.463783D-01 Symmetry=a1 - MO Center= 1.8D-16, 2.0D-16, -1.2D-01, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 6.463777D-01 Symmetry=a1 + MO Center= 7.8D-18, -3.7D-17, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.144461 2 C pz 20 -1.009321 2 C pz - 6 -0.580124 1 O s 17 -0.454643 2 C s - 5 -0.402724 1 O pz 2 0.193358 1 O s - 21 0.163821 2 C s + 24 1.144463 2 C pz 20 -1.009320 2 C pz + 6 0.580121 1 O s 17 0.454643 2 C s + 5 -0.402723 1 O pz 2 -0.193355 1 O s + 21 -0.163823 2 C s - Vector 17 Occ=0.000000D+00 E= 8.583299D-01 Symmetry=e - MO Center= 2.1D-02, 4.1D-01, -9.0D-01, r^2= 2.1D+00 + Vector 17 Occ=0.000000D+00 E= 8.583312D-01 Symmetry=e + MO Center= -8.2D-02, 4.0D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.488758 3 H s 34 -1.239969 4 H s - 22 -1.109811 2 C px 31 -0.776271 3 H s - 18 0.700735 2 C px 33 0.646547 4 H s - 23 -0.493515 2 C py 19 0.311605 2 C py - 36 -0.248789 5 H s 27 0.213874 2 C dxz + 32 1.404522 3 H s 36 -1.356786 5 H s + 22 -1.163278 2 C px 18 0.734495 2 C px + 31 -0.732347 3 H s 35 0.707456 5 H s + 23 -0.349334 2 C py 27 -0.224177 2 C dxz + 19 0.220570 2 C py 26 -0.193116 2 C dxy - Vector 18 Occ=0.000000D+00 E= 8.583299D-01 Symmetry=e - MO Center= -2.1D-02, -4.1D-01, -9.0D-01, r^2= 2.1D+00 + Vector 18 Occ=0.000000D+00 E= 8.583312D-01 Symmetry=e + MO Center= 8.2D-02, -4.0D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.575431 5 H s 23 1.109811 2 C py - 34 -1.003173 4 H s 35 -0.821464 5 H s - 19 -0.700735 2 C py 32 -0.572258 3 H s - 33 0.523076 4 H s 22 -0.493515 2 C px - 18 0.311605 2 C px 31 0.298388 3 H s + 34 1.594242 4 H s 23 1.163278 2 C py + 36 -0.838461 5 H s 33 -0.831271 4 H s + 32 -0.755780 3 H s 19 -0.734495 2 C py + 35 0.437191 5 H s 31 0.394080 3 H s + 22 -0.349334 2 C px 29 0.224177 2 C dyz - Vector 19 Occ=0.000000D+00 E= 9.019143D-01 Symmetry=a1 - MO Center= 1.5D-15, 7.7D-16, 6.3D-01, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 9.019147D-01 Symmetry=a1 + MO Center= -1.4D-15, -3.9D-16, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.588222 1 O s 2 -0.865928 1 O s - 9 0.610951 1 O pz 24 -0.518959 2 C pz - 5 -0.515822 1 O pz 21 0.446364 2 C s - 31 -0.392433 3 H s 33 -0.392433 4 H s - 35 -0.392433 5 H s 15 -0.337346 1 O dzz + 6 1.588217 1 O s 2 -0.865930 1 O s + 9 -0.610958 1 O pz 24 0.518965 2 C pz + 5 0.515825 1 O pz 21 0.446411 2 C s + 31 -0.392428 3 H s 33 -0.392428 4 H s + 35 -0.392428 5 H s 15 -0.337347 1 O dzz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.24307777 + x = 0.00000000 y = 0.00000000 z = -0.24307634 moments of inertia (a.u.) ------------------ - 65.249641451328 0.000000000000 0.000000000000 - 0.000000000000 65.249641451328 0.000000000000 - 0.000000000000 0.000000000000 11.203131200974 + 65.249686201269 0.000000000000 0.000000000000 + 0.000000000000 65.249686201269 0.000000000000 + 0.000000000000 0.000000000000 11.203108363273 Multipole analysis of the density --------------------------------- @@ -3478,14 +3603,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.053202 -0.974936 -0.974936 0.896671 + 1 0 0 1 1.053206 0.974929 0.974929 -0.896651 - 2 2 0 0 -11.695732 -8.626903 -8.626903 5.558074 + 2 2 0 0 -11.695723 -8.626893 -8.626893 5.558062 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -11.695732 -8.626903 -8.626903 5.558074 + 2 0 2 0 -11.695723 -8.626893 -8.626893 5.558062 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -14.408305 -25.358739 -25.358739 36.309172 + 2 0 0 2 -14.408301 -25.358742 -25.358742 36.309182 Parallel integral file used 4 records with 0 large values @@ -3506,11 +3631,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.82620815 - 2 c 6.0000 0.00000000 0.00000000 -0.51100147 - 3 h 1.0000 0.72028221 0.72028221 -1.02305278 - 4 h 1.0000 -0.98392379 0.26364159 -1.02305278 - 5 h 1.0000 0.26364159 -0.98392379 -1.02305278 + 1 o 8.0000 0.00000000 0.00000000 -0.82620787 + 2 c 6.0000 0.00000000 0.00000000 0.51100321 + 3 h 1.0000 0.72028147 0.72028147 1.02305210 + 4 h 1.0000 0.26364132 -0.98392279 1.02305210 + 5 h 1.0000 -0.98392279 0.26364132 1.02305210 Atomic Mass ----------- @@ -3520,13 +3645,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.2652234927 + Effective nuclear repulsion energy (a.u.) 34.2652222567 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.8966713411 + 0.0000000000 0.0000000000 -0.8966510767 Symmetry information -------------------- @@ -3546,6 +3671,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -3569,11 +3712,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.56130702 1.720 - 2 0.00000000 0.00000000 -0.96565275 2.000 - 3 1.36113601 1.36113601 -1.93328942 1.300 - 4 -1.85934636 0.49821036 -1.93328942 1.300 - 5 0.49821036 -1.85934636 -1.93328942 1.300 + 1 0.00000000 0.00000000 -1.56130648 1.720 + 2 0.00000000 0.00000000 0.96565605 2.000 + 3 1.36113462 1.36113462 1.93328815 1.300 + 4 0.49820985 -1.85934447 1.93328815 1.300 + 5 -1.85934447 0.49820985 1.93328815 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -3593,7 +3736,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -115.195314488548 + Total DFT energy = -115.195314191948 @@ -3613,23 +3756,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.561307 0.000000 0.000000 0.000122 - 2 c 0.000000 0.000000 -0.965653 0.000000 0.000000 -0.000165 - 3 h 1.361136 1.361136 -1.933289 0.000028 0.000028 0.000014 - 4 h -1.859346 0.498210 -1.933289 -0.000039 0.000010 0.000014 - 5 h 0.498210 -1.859346 -1.933289 0.000010 -0.000039 0.000014 + 1 o 0.000000 0.000000 -1.561306 0.000000 0.000000 -0.000122 + 2 c 0.000000 0.000000 0.965656 0.000000 0.000000 0.000165 + 3 h 1.361135 1.361135 1.933288 0.000028 0.000028 -0.000014 + 4 h 0.498210 -1.859344 1.933288 0.000010 -0.000039 -0.000014 + 5 h -1.859344 0.498210 1.933288 -0.000039 0.000010 -0.000014 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.20 | + | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.03 | 0.20 | + | WALL | 0.03 | 0.18 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -115.19531449 9.4D-07 0.00012 0.00004 0.00118 0.00370 9.9 +@ 3 -115.19531419 9.4D-07 0.00012 0.00004 0.00118 0.00370 9.0 ok ok ok @@ -3645,12 +3788,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.14009 0.00003 3 Stretch 2 4 1.14009 0.00003 4 Stretch 2 5 1.14009 0.00003 - 5 Bend 1 2 3 116.68798 -0.00001 - 6 Bend 1 2 4 116.68798 -0.00001 - 7 Bend 1 2 5 116.68798 -0.00001 - 8 Bend 3 2 4 101.38620 0.00002 - 9 Bend 3 2 5 101.38620 0.00002 - 10 Bend 4 2 5 101.38620 0.00002 + 5 Bend 1 2 3 116.68790 -0.00001 + 6 Bend 1 2 4 116.68790 -0.00001 + 7 Bend 1 2 5 116.68790 -0.00001 + 8 Bend 3 2 4 101.38630 0.00002 + 9 Bend 3 2 5 101.38630 0.00002 + 10 Bend 4 2 5 101.38630 0.00002 NWChem DFT Module @@ -3658,6 +3801,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -3681,11 +3842,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.56127232 1.720 - 2 0.00000000 0.00000000 -0.96534708 2.000 - 3 1.36098818 1.36098818 -1.93337975 1.300 - 4 -1.85914443 0.49815625 -1.93337975 1.300 - 5 0.49815625 -1.85914443 -1.93337975 1.300 + 1 0.00000000 0.00000000 -1.56127198 1.720 + 2 0.00000000 0.00000000 0.96535027 2.000 + 3 1.36098672 1.36098672 1.93337857 1.300 + 4 0.49815571 -1.85914243 1.93337857 1.300 + 5 -1.85914243 0.49815571 1.93337857 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -3789,24 +3950,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 e 12 e 13 a1 14 e 15 e 16 a1 17 e 18 e 19 a1 - Time after variat. SCF: 6.5 - Time prior to 1st pass: 6.5 + Time after variat. SCF: 5.7 + Time prior to 1st pass: 5.7 #quartets = 6.628D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3cona_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 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-ref/QA/scratchdir/h3cona_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 1733 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: @@ -3816,26 +3977,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -115.1953132705 -1.49D+02 1.38D-05 1.34D-07 6.6 - d= 0,ls=0.0,diis 2 -115.1953136059 -3.35D-07 5.58D-06 2.50D-08 6.7 + d= 0,ls=0.0,diis 1 -115.1953129740 -1.49D+02 1.38D-05 1.34D-07 5.9 + d= 0,ls=0.0,diis 2 -115.1953133093 -3.35D-07 5.58D-06 2.50D-08 5.9 - Total DFT energy = -115.195313605910 - One electron energy = -234.604211690407 - Coulomb energy = 96.278529634495 - Exchange-Corr. energy = -15.405758798687 - Nuclear repulsion energy = 34.267993197426 + Total DFT energy = -115.195313309293 + One electron energy = -234.604212035194 + Coulomb energy = 96.278533038920 + Exchange-Corr. energy = -15.405760001849 + Nuclear repulsion energy = 34.267990962157 - Numeric. integr. density = 17.999999871498 + Numeric. integr. density = 17.999998243913 - Total iterative time = 0.3s + Total iterative time = 0.2s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -115.1953136059 + sol phase energy = -115.1953133093 Occupations of the irreducible representations ---------------------------------------------- @@ -3851,178 +4012,179 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.898777D+01 Symmetry=a1 - MO Center= -8.5D-20, 6.0D-20, 8.3D-01, r^2= 1.5D-02 + MO Center= -1.3D-23, -1.7D-23, -8.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992893 1 O s Vector 2 Occ=2.000000D+00 E=-1.018046D+01 Symmetry=a1 - MO Center= 1.0D-18, 3.6D-18, -5.1D-01, r^2= 2.8D-02 + MO Center= -9.4D-19, 3.8D-18, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992977 2 C s - Vector 3 Occ=2.000000D+00 E=-8.636925D-01 Symmetry=a1 - MO Center= 3.6D-18, -5.4D-19, 4.3D-01, r^2= 6.4D-01 + Vector 3 Occ=2.000000D+00 E=-8.636916D-01 Symmetry=a1 + MO Center= -1.2D-18, -2.7D-19, -4.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.413271 1 O s 6 0.415210 1 O s 17 0.214885 2 C s 1 -0.192487 1 O s - Vector 4 Occ=2.000000D+00 E=-5.835288D-01 Symmetry=a1 - MO Center= 7.3D-17, 3.4D-16, -6.4D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-5.835291D-01 Symmetry=a1 + MO Center= -9.4D-17, 1.0D-16, 6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.310418 2 C s 21 0.296598 2 C s - 6 -0.280756 1 O s 20 -0.206713 2 C pz - 2 -0.205635 1 O s 16 -0.154636 2 C s + 17 0.310419 2 C s 21 0.296596 2 C s + 6 -0.280756 1 O s 20 0.206713 2 C pz + 2 -0.205636 1 O s 16 -0.154636 2 C s - Vector 5 Occ=2.000000D+00 E=-3.659483D-01 Symmetry=e - MO Center= -1.8D-01, 8.7D-02, -5.4D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-3.659485D-01 Symmetry=e + MO Center= -1.6D-01, -1.2D-01, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.414835 2 C px 34 -0.237173 4 H s - 33 -0.234344 4 H s 3 0.197884 1 O px - 22 0.193382 2 C px + 18 0.320346 2 C px 19 -0.272785 2 C py + 36 -0.215167 5 H s 35 -0.212601 5 H s + 34 0.196126 4 H s 33 0.193787 4 H s + 3 0.152810 1 O px - Vector 6 Occ=2.000000D+00 E=-3.659483D-01 Symmetry=e - MO Center= 1.8D-01, -8.7D-02, -5.4D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.659485D-01 Symmetry=e + MO Center= 1.6D-01, 1.2D-01, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.414835 2 C py 36 -0.216564 5 H s - 35 -0.213981 5 H s 4 0.197884 1 O py - 23 0.193382 2 C py 32 0.194231 3 H s - 31 0.191915 3 H s + 19 0.320346 2 C py 18 0.272785 2 C px + 32 0.237460 3 H s 31 0.234628 3 H s + 4 0.152810 1 O py - Vector 7 Occ=2.000000D+00 E=-3.102319D-01 Symmetry=a1 - MO Center= 3.9D-17, 6.9D-18, 6.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-3.102314D-01 Symmetry=a1 + MO Center= -1.9D-17, -1.5D-17, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.483768 1 O pz 6 0.450468 1 O s - 20 -0.356161 2 C pz 9 0.296122 1 O pz + 5 0.483768 1 O pz 6 -0.450467 1 O s + 20 -0.356161 2 C pz 9 0.296123 1 O pz - Vector 8 Occ=2.000000D+00 E=-1.472407D-01 Symmetry=e - MO Center= -7.8D-02, 5.5D-02, 4.4D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-1.472405D-01 Symmetry=e + MO Center= -9.5D-02, 1.3D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.566937 1 O px 7 0.479158 1 O px - 34 0.351028 4 H s 32 -0.229955 3 H s - 33 0.166315 4 H s + 3 0.539735 1 O px 7 0.456167 1 O px + 36 0.355968 5 H s 34 -0.196556 4 H s + 4 -0.180044 1 O py 35 0.168654 5 H s + 32 -0.159412 3 H s 8 -0.152168 1 O py - Vector 9 Occ=2.000000D+00 E=-1.472407D-01 Symmetry=e - MO Center= 7.8D-02, -5.5D-02, 4.4D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-1.472405D-01 Symmetry=e + MO Center= 9.5D-02, -1.3D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.566937 1 O py 8 0.479158 1 O py - 36 0.335431 5 H s 32 -0.272568 3 H s - 35 0.158925 5 H s + 4 0.539735 1 O py 8 0.456167 1 O py + 32 -0.319000 3 H s 34 0.297554 4 H s + 3 0.180044 1 O px 7 0.152168 1 O px + 31 -0.151139 3 H s - Vector 10 Occ=0.000000D+00 E= 1.293946D-01 Symmetry=a1 - MO Center= -4.6D-15, -6.7D-15, -1.1D+00, r^2= 3.3D+00 + Vector 10 Occ=0.000000D+00 E= 1.293954D-01 Symmetry=a1 + MO Center= -6.7D-16, -8.0D-16, 1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.214577 2 C s 32 -1.147378 3 H s - 34 -1.147378 4 H s 36 -1.147378 5 H s - 24 -0.773092 2 C pz 20 -0.221338 2 C pz - 17 0.159502 2 C s + 21 2.214598 2 C s 32 -1.147381 3 H s + 34 -1.147381 4 H s 36 -1.147381 5 H s + 24 0.773079 2 C pz 20 0.221338 2 C pz + 17 0.159501 2 C s - Vector 11 Occ=0.000000D+00 E= 2.040856D-01 Symmetry=e - MO Center= 3.5D-01, 2.2D-01, -8.7D-01, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 2.040861D-01 Symmetry=e + MO Center= -3.2D-01, -2.6D-01, 8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.618760 3 H s 23 -0.979889 2 C py - 36 -0.973238 5 H s 22 -0.774795 2 C px - 34 -0.645523 4 H s 19 -0.374689 2 C py - 18 -0.296265 2 C px 8 0.264231 1 O py - 7 0.208927 1 O px + 36 -1.454966 5 H s 34 1.363452 4 H s + 22 -0.931521 2 C px 23 0.832323 2 C py + 18 -0.356194 2 C px 19 0.318263 2 C py + 7 0.251187 1 O px 8 -0.224438 1 O py - Vector 12 Occ=0.000000D+00 E= 2.040856D-01 Symmetry=e - MO Center= -3.5D-01, -2.2D-01, -8.7D-01, r^2= 2.8D+00 + Vector 12 Occ=0.000000D+00 E= 2.040861D-01 Symmetry=e + MO Center= 3.2D-01, 2.6D-01, 8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.496491 4 H s 36 -1.307284 5 H s - 22 0.979889 2 C px 23 -0.774795 2 C py - 18 0.374689 2 C px 19 -0.296265 2 C py - 7 -0.264231 1 O px 8 0.208927 1 O py - 32 -0.189206 3 H s + 32 1.627214 3 H s 23 -0.931521 2 C py + 34 -0.892861 4 H s 22 -0.832323 2 C px + 36 -0.734354 5 H s 19 -0.356194 2 C py + 18 -0.318263 2 C px 8 0.251187 1 O py + 7 0.224438 1 O px - Vector 13 Occ=0.000000D+00 E= 2.514957D-01 Symmetry=a1 - MO Center= 1.5D-16, -4.5D-17, -4.3D-01, r^2= 2.4D+00 + Vector 13 Occ=0.000000D+00 E= 2.514967D-01 Symmetry=a1 + MO Center= -1.2D-15, 4.0D-16, 4.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.749803 1 O s 24 -1.727181 2 C pz - 21 -1.400173 2 C s 9 -0.940903 1 O pz - 5 -0.255669 1 O pz + 6 1.749788 1 O s 24 1.727177 2 C pz + 21 -1.400154 2 C s 9 0.940899 1 O pz + 5 0.255670 1 O pz - Vector 14 Occ=0.000000D+00 E= 6.177169D-01 Symmetry=e - MO Center= 1.5D-01, 1.5D-01, -4.4D-01, r^2= 2.0D+00 + Vector 14 Occ=0.000000D+00 E= 6.177181D-01 Symmetry=e + MO Center= 1.3D-01, 1.7D-01, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.224393 2 C py 22 1.194837 2 C px - 19 0.558014 2 C py 18 -0.544543 2 C px - 35 -0.390834 5 H s 33 0.385359 4 H s - 36 -0.368558 5 H s 34 0.363395 4 H s - 8 0.167563 1 O py 7 -0.163518 1 O px + 23 1.280963 2 C py 22 -1.133976 2 C px + 19 -0.583793 2 C py 18 0.516804 2 C px + 33 0.401024 4 H s 34 0.378165 4 H s + 35 -0.373796 5 H s 36 -0.352490 5 H s + 8 -0.175303 1 O py 4 -0.158609 1 O py - Vector 15 Occ=0.000000D+00 E= 6.177169D-01 Symmetry=e - MO Center= -1.5D-01, -1.5D-01, -4.4D-01, r^2= 2.0D+00 + Vector 15 Occ=0.000000D+00 E= 6.177181D-01 Symmetry=e + MO Center= -1.3D-01, -1.7D-01, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.224393 2 C px 23 1.194837 2 C py - 18 -0.558014 2 C px 19 -0.544543 2 C py - 31 -0.448136 3 H s 32 -0.422593 3 H s - 33 0.228809 4 H s 35 0.219326 5 H s - 34 0.215768 4 H s 36 0.206825 5 H s + 22 1.280963 2 C px 23 1.133976 2 C py + 18 -0.583793 2 C px 19 -0.516804 2 C py + 31 -0.447343 3 H s 32 -0.421844 3 H s + 35 0.247251 5 H s 36 0.233158 5 H s + 33 0.200091 4 H s 34 0.188686 4 H s - Vector 16 Occ=0.000000D+00 E= 6.465146D-01 Symmetry=a1 - MO Center= 8.2D-18, -2.1D-16, -1.2D-01, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 6.465140D-01 Symmetry=a1 + MO Center= 2.6D-18, 2.1D-17, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.144154 2 C pz 20 -1.009325 2 C pz - 6 -0.579752 1 O s 17 -0.454777 2 C s - 5 -0.402756 1 O pz 2 0.193438 1 O s - 21 0.163380 2 C s + 24 1.144157 2 C pz 20 -1.009325 2 C pz + 6 0.579750 1 O s 17 0.454778 2 C s + 5 -0.402755 1 O pz 2 -0.193435 1 O s + 21 -0.163382 2 C s - Vector 17 Occ=0.000000D+00 E= 8.583136D-01 Symmetry=e - MO Center= -3.3D-01, 2.5D-01, -9.0D-01, r^2= 2.1D+00 + Vector 17 Occ=0.000000D+00 E= 8.583149D-01 Symmetry=e + MO Center= 1.7D-01, -3.7D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.566060 4 H s 22 1.211424 2 C px - 32 -1.044947 3 H s 33 -0.816574 4 H s - 18 -0.764901 2 C px 31 0.544856 3 H s - 36 -0.521113 5 H s 35 0.271719 5 H s - 27 -0.233524 2 C dxz 7 -0.164446 1 O px + 34 1.588586 4 H s 23 1.196548 2 C py + 32 -0.918021 3 H s 33 -0.828318 4 H s + 19 -0.755510 2 C py 36 -0.670565 5 H s + 31 0.478673 3 H s 35 0.349645 5 H s + 29 0.230656 2 C dyz 22 -0.207991 2 C px - Vector 18 Occ=0.000000D+00 E= 8.583136D-01 Symmetry=e - MO Center= 3.3D-01, -2.5D-01, -9.0D-01, r^2= 2.1D+00 + Vector 18 Occ=0.000000D+00 E= 8.583149D-01 Symmetry=e + MO Center= -1.7D-01, 3.7D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.507466 5 H s 23 1.211424 2 C py - 32 -1.205030 3 H s 35 -0.786022 5 H s - 19 -0.764901 2 C py 31 0.628326 3 H s - 34 -0.302435 4 H s 29 -0.233524 2 C dyz - 26 0.165646 2 C dxy 8 -0.164446 1 O py + 36 1.447191 5 H s 32 -1.304322 3 H s + 22 1.196548 2 C px 18 -0.755510 2 C px + 35 -0.754592 5 H s 31 0.680097 3 H s + 27 0.230656 2 C dxz 23 0.207991 2 C py + 26 0.179295 2 C dxy 7 -0.162424 1 O px - Vector 19 Occ=0.000000D+00 E= 9.019988D-01 Symmetry=a1 - MO Center= -1.9D-17, 1.1D-15, 6.3D-01, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 9.019992D-01 Symmetry=a1 + MO Center= 3.1D-17, -1.7D-16, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.588194 1 O s 2 -0.866024 1 O s - 9 0.612554 1 O pz 24 -0.519568 2 C pz - 5 -0.516893 1 O pz 21 0.448971 2 C s - 31 -0.391207 3 H s 33 -0.391207 4 H s - 35 -0.391207 5 H s 15 -0.337527 1 O dzz + 6 1.588189 1 O s 2 -0.866026 1 O s + 9 -0.612561 1 O pz 24 0.519574 2 C pz + 5 0.516896 1 O pz 21 0.449018 2 C s + 31 -0.391201 3 H s 33 -0.391201 4 H s + 35 -0.391201 5 H s 15 -0.337528 1 O dzz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.24316933 + x = 0.00000000 y = 0.00000000 z = -0.24316804 moments of inertia (a.u.) ------------------ - 65.239283822396 0.000000000000 0.000000000000 - 0.000000000000 65.239283822396 0.000000000000 - 0.000000000000 0.000000000000 11.200697879545 + 65.239334728125 0.000000000000 0.000000000000 + 0.000000000000 65.239334728125 0.000000000000 + 0.000000000000 0.000000000000 11.200673823375 Multipole analysis of the density --------------------------------- @@ -4033,21 +4195,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.052552 -0.975254 -0.975254 0.897957 + 1 0 0 1 1.052557 0.975248 0.975248 -0.897939 - 2 2 0 0 -11.696328 -8.626597 -8.626597 5.556866 + 2 2 0 0 -11.696319 -8.626587 -8.626587 5.556855 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -11.696328 -8.626597 -8.626597 5.556866 + 2 0 2 0 -11.696319 -8.626587 -8.626587 5.556855 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -14.408453 -25.357132 -25.357132 36.305812 + 2 0 0 2 -14.408449 -25.357138 -25.357138 36.305827 Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-8.4D-08 hess= 9.7D-07 energy= -115.195314 mode=accept - new step= 1.00 predicted energy= -115.195314 + step= 1.00 grad=-8.4D-08 hess= 9.7D-07 energy= -115.195313 mode=accept + new step= 1.00 predicted energy= -115.195313 -------- Step 4 @@ -4061,11 +4223,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.82618979 - 2 c 6.0000 0.00000000 0.00000000 -0.51083971 - 3 h 1.0000 0.72020398 0.72020398 -1.02310058 - 4 h 1.0000 -0.98381693 0.26361295 -1.02310058 - 5 h 1.0000 0.26361295 -0.98381693 -1.02310058 + 1 o 8.0000 0.00000000 0.00000000 -0.82618961 + 2 c 6.0000 0.00000000 0.00000000 0.51084140 + 3 h 1.0000 0.72020321 0.72020321 1.02309996 + 4 h 1.0000 0.26361267 -0.98381588 1.02309996 + 5 h 1.0000 -0.98381588 0.26361267 1.02309996 Atomic Mass ----------- @@ -4075,13 +4237,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.2679931974 + Effective nuclear repulsion energy (a.u.) 34.2679909622 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.8979568406 + 0.0000000000 0.0000000000 -0.8979385259 Symmetry information -------------------- @@ -4101,6 +4263,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -4124,11 +4304,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.56127232 1.720 - 2 0.00000000 0.00000000 -0.96534708 2.000 - 3 1.36098818 1.36098818 -1.93337975 1.300 - 4 -1.85914443 0.49815625 -1.93337975 1.300 - 5 0.49815625 -1.85914443 -1.93337975 1.300 + 1 0.00000000 0.00000000 -1.56127198 1.720 + 2 0.00000000 0.00000000 0.96535027 2.000 + 3 1.36098672 1.36098672 1.93337857 1.300 + 4 0.49815571 -1.85914243 1.93337857 1.300 + 5 -1.85914243 0.49815571 1.93337857 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -4148,7 +4328,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -115.195313605910 + Total DFT energy = -115.195313309293 @@ -4168,23 +4348,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.561272 0.000000 0.000000 0.000007 - 2 c 0.000000 0.000000 -0.965347 0.000000 0.000000 -0.000025 - 3 h 1.360988 1.360988 -1.933380 0.000005 0.000005 0.000006 - 4 h -1.859144 0.498156 -1.933380 -0.000007 0.000002 0.000006 - 5 h 0.498156 -1.859144 -1.933380 0.000002 -0.000007 0.000006 + 1 o 0.000000 0.000000 -1.561272 0.000000 0.000000 -0.000007 + 2 c 0.000000 0.000000 0.965350 0.000000 0.000000 0.000025 + 3 h 1.360987 1.360987 1.933379 0.000005 0.000005 -0.000006 + 4 h 0.498156 -1.859142 1.933379 0.000002 -0.000007 -0.000006 + 5 h -1.859142 0.498156 1.933379 -0.000007 0.000002 -0.000006 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.20 | + | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.03 | 0.20 | + | WALL | 0.03 | 0.18 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -115.19531361 8.8D-07 0.00001 0.00000 0.00013 0.00031 10.8 +@ 4 -115.19531331 8.8D-07 0.00001 0.00000 0.00013 0.00031 9.9 ok ok ok ok @@ -4197,15 +4377,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33703 0.00001 - 2 Stretch 2 3 1.14009 0.00000 - 3 Stretch 2 4 1.14009 0.00000 - 4 Stretch 2 5 1.14009 0.00000 - 5 Bend 1 2 3 116.69989 0.00000 - 6 Bend 1 2 4 116.69989 0.00000 - 7 Bend 1 2 5 116.69989 0.00000 - 8 Bend 3 2 4 101.37157 0.00000 - 9 Bend 3 2 5 101.37157 0.00000 - 10 Bend 4 2 5 101.37157 0.00000 + 2 Stretch 2 3 1.14008 0.00000 + 3 Stretch 2 4 1.14008 0.00000 + 4 Stretch 2 5 1.14008 0.00000 + 5 Bend 1 2 3 116.69981 0.00000 + 6 Bend 1 2 4 116.69981 0.00000 + 7 Bend 1 2 5 116.69981 0.00000 + 8 Bend 3 2 4 101.37167 0.00000 + 9 Bend 3 2 5 101.37167 0.00000 + 10 Bend 4 2 5 101.37167 0.00000 ---------------------- @@ -4215,7 +4395,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -115.19531361 8.8D-07 0.00001 0.00000 0.00013 0.00031 10.8 +@ 4 -115.19531331 8.8D-07 0.00001 0.00000 0.00013 0.00031 9.9 ok ok ok ok @@ -4228,15 +4408,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33703 0.00001 - 2 Stretch 2 3 1.14009 0.00000 - 3 Stretch 2 4 1.14009 0.00000 - 4 Stretch 2 5 1.14009 0.00000 - 5 Bend 1 2 3 116.69989 0.00000 - 6 Bend 1 2 4 116.69989 0.00000 - 7 Bend 1 2 5 116.69989 0.00000 - 8 Bend 3 2 4 101.37157 0.00000 - 9 Bend 3 2 5 101.37157 0.00000 - 10 Bend 4 2 5 101.37157 0.00000 + 2 Stretch 2 3 1.14008 0.00000 + 3 Stretch 2 4 1.14008 0.00000 + 4 Stretch 2 5 1.14008 0.00000 + 5 Bend 1 2 3 116.69981 0.00000 + 6 Bend 1 2 4 116.69981 0.00000 + 7 Bend 1 2 5 116.69981 0.00000 + 8 Bend 3 2 4 101.37167 0.00000 + 9 Bend 3 2 5 101.37167 0.00000 + 10 Bend 4 2 5 101.37167 0.00000 @@ -4247,11 +4427,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.82618979 - 2 c 6.0000 0.00000000 0.00000000 -0.51083971 - 3 h 1.0000 0.72020398 0.72020398 -1.02310058 - 4 h 1.0000 -0.98381693 0.26361295 -1.02310058 - 5 h 1.0000 0.26361295 -0.98381693 -1.02310058 + 1 o 8.0000 0.00000000 0.00000000 -0.82618961 + 2 c 6.0000 0.00000000 0.00000000 0.51084140 + 3 h 1.0000 0.72020321 0.72020321 1.02309996 + 4 h 1.0000 0.26361267 -0.98381588 1.02309996 + 5 h 1.0000 -0.98381588 0.26361267 1.02309996 Atomic Mass ----------- @@ -4261,13 +4441,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.2679931974 + Effective nuclear repulsion energy (a.u.) 34.2679909622 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.8979568406 + 0.0000000000 0.0000000000 -0.8979385259 Symmetry information -------------------- @@ -4295,15 +4475,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33703 -0.01638 - 2 Stretch 2 3 1.14009 0.03913 - 3 Stretch 2 4 1.14009 0.03913 - 4 Stretch 2 5 1.14009 0.03913 - 5 Bend 1 2 3 116.69989 3.38191 - 6 Bend 1 2 4 116.69989 3.38191 - 7 Bend 1 2 5 116.69989 3.38191 - 8 Bend 3 2 4 101.37157 -3.99381 - 9 Bend 3 2 5 101.37157 -3.99381 - 10 Bend 4 2 5 101.37157 -3.99381 + 2 Stretch 2 3 1.14008 0.03912 + 3 Stretch 2 4 1.14008 0.03912 + 4 Stretch 2 5 1.14008 0.03912 + 5 Bend 1 2 3 116.69981 3.38183 + 6 Bend 1 2 4 116.69981 3.38183 + 7 Bend 1 2 5 116.69981 3.38183 + 8 Bend 3 2 4 101.37167 -3.99371 + 9 Bend 3 2 5 101.37167 -3.99371 + 10 Bend 4 2 5 101.37167 -3.99371 ============================================================================== internuclear distances @@ -4338,7 +4518,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 5.8s wall: 8.0s + Task times cpu: 5.0s wall: 7.1s NWChem Input Module @@ -4351,6 +4531,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -4374,11 +4572,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.56127232 1.720 - 2 0.00000000 0.00000000 -0.96534708 2.000 - 3 1.36098818 1.36098818 -1.93337975 1.300 - 4 -1.85914443 0.49815625 -1.93337975 1.300 - 5 0.49815625 -1.85914443 -1.93337975 1.300 + 1 0.00000000 0.00000000 -1.56127198 1.720 + 2 0.00000000 0.00000000 0.96535027 2.000 + 3 1.36098672 1.36098672 1.93337857 1.300 + 4 0.49815571 -1.85914243 1.93337857 1.300 + 5 -1.85914243 0.49815571 1.93337857 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -4482,24 +4680,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 e 12 e 13 a1 14 e 15 e 16 a1 17 e 18 e 19 a1 - Time after variat. SCF: 7.1 - Time prior to 1st pass: 7.1 + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 #quartets = 6.628D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3cona_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 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-ref/QA/scratchdir/h3cona_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 1733 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: @@ -4509,26 +4707,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -115.1953137047 -1.49D+02 7.57D-06 2.62D-08 7.3 - d= 0,ls=0.0,diis 2 -115.1953135957 1.09D-07 4.73D-06 6.96D-08 7.4 + d= 0,ls=0.0,diis 1 -115.1953134081 -1.49D+02 7.57D-06 2.62D-08 6.4 + d= 0,ls=0.0,diis 2 -115.1953133021 1.06D-07 4.73D-06 6.97D-08 6.5 - Total DFT energy = -115.195313595703 - One electron energy = -234.604393826352 - Coulomb energy = 96.278730284743 - Exchange-Corr. energy = -15.405781610519 - Nuclear repulsion energy = 34.267993197426 + Total DFT energy = -115.195313302082 + One electron energy = -234.604394151716 + Coulomb energy = 96.278733624407 + Exchange-Corr. energy = -15.405782805870 + Nuclear repulsion energy = 34.267990962157 - Numeric. integr. density = 17.999999871488 + Numeric. integr. density = 17.999998244000 - Total iterative time = 0.3s + Total iterative time = 0.2s COSMO solvation results ----------------------- skipped: no gas phase energy - sol phase energy = -115.1953135957 + sol phase energy = -115.1953133021 Occupations of the irreducible representations ---------------------------------------------- @@ -4544,178 +4742,178 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.898781D+01 Symmetry=a1 - MO Center= 4.8D-20, -4.3D-20, 8.3D-01, r^2= 1.5D-02 + MO Center= -1.9D-19, 9.1D-20, -8.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992893 1 O s Vector 2 Occ=2.000000D+00 E=-1.018045D+01 Symmetry=a1 - MO Center= 1.3D-19, -3.1D-18, -5.1D-01, r^2= 2.8D-02 + MO Center= 2.5D-18, -2.1D-18, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992977 2 C s - Vector 3 Occ=2.000000D+00 E=-8.637068D-01 Symmetry=a1 - MO Center= 8.4D-19, 1.8D-18, 4.3D-01, r^2= 6.4D-01 + Vector 3 Occ=2.000000D+00 E=-8.637060D-01 Symmetry=a1 + MO Center= -3.1D-17, 4.0D-17, -4.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.413282 1 O s 6 0.415219 1 O s - 17 0.214875 2 C s 1 -0.192491 1 O s + 2 0.413282 1 O s 6 0.415220 1 O s + 17 0.214875 2 C s 1 -0.192490 1 O s - Vector 4 Occ=2.000000D+00 E=-5.835293D-01 Symmetry=a1 - MO Center= 3.1D-17, 2.8D-17, -6.4D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-5.835297D-01 Symmetry=a1 + MO Center= 1.6D-16, 9.9D-17, 6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.310423 2 C s 21 0.296602 2 C s - 6 -0.280753 1 O s 20 -0.206702 2 C pz - 2 -0.205630 1 O s 16 -0.154639 2 C s + 17 0.310424 2 C s 21 0.296600 2 C s + 6 -0.280753 1 O s 20 0.206702 2 C pz + 2 -0.205631 1 O s 16 -0.154640 2 C s - Vector 5 Occ=2.000000D+00 E=-3.659489D-01 Symmetry=e - MO Center= -1.2D-01, -1.6D-01, -5.4D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-3.659490D-01 Symmetry=e + MO Center= 1.7D-01, 1.1D-01, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.320423 2 C py 18 -0.272684 2 C px - 36 -0.215193 5 H s 35 -0.212626 5 H s - 34 0.196081 4 H s 33 0.193742 4 H s - 4 0.152866 1 O py + 19 0.323489 2 C py 18 0.269041 2 C px + 32 0.237218 3 H s 31 0.234389 3 H s + 4 0.154328 1 O py 23 0.150801 2 C py - Vector 6 Occ=2.000000D+00 E=-3.659489D-01 Symmetry=e - MO Center= 1.2D-01, 1.6D-01, -5.4D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.659490D-01 Symmetry=e + MO Center= -1.7D-01, -1.1D-01, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.320423 2 C px 19 0.272684 2 C py - 32 0.237449 3 H s 31 0.234617 3 H s - 3 0.152866 1 O px + 18 0.323489 2 C px 19 -0.269041 2 C py + 36 -0.216336 5 H s 35 -0.213756 5 H s + 34 0.194538 4 H s 33 0.192217 4 H s + 3 0.154328 1 O px 22 0.150801 2 C px - Vector 7 Occ=2.000000D+00 E=-3.102462D-01 Symmetry=a1 - MO Center= 3.6D-17, -5.2D-17, 6.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-3.102457D-01 Symmetry=a1 + MO Center= -1.4D-17, -6.9D-17, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.483778 1 O pz 6 0.450445 1 O s + 5 0.483778 1 O pz 6 -0.450444 1 O s 20 -0.356159 2 C pz 9 0.296123 1 O pz - Vector 8 Occ=2.000000D+00 E=-1.472559D-01 Symmetry=e - MO Center= 9.1D-02, 3.1D-02, 4.4D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-1.472557D-01 Symmetry=e + MO Center= 6.2D-02, 7.3D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.483131 1 O py 8 0.408318 1 O py - 32 -0.347305 3 H s 3 0.300527 1 O px - 7 0.253990 1 O px 36 0.243738 5 H s - 31 -0.164557 3 H s + 3 0.418241 1 O px 4 0.385754 1 O py + 32 -0.356319 3 H s 7 0.353477 1 O px + 8 0.326020 1 O py 36 0.190628 5 H s + 31 -0.168827 3 H s 34 0.165691 4 H s - Vector 9 Occ=2.000000D+00 E=-1.472559D-01 Symmetry=e - MO Center= -9.1D-02, -3.1D-02, 4.4D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-1.472557D-01 Symmetry=e + MO Center= -6.2D-02, -7.3D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.483131 1 O px 7 0.408318 1 O px - 34 0.341239 4 H s 4 -0.300527 1 O py - 36 -0.260311 5 H s 8 -0.253990 1 O py - 33 0.161683 4 H s + 4 -0.418241 1 O py 3 0.385754 1 O px + 8 -0.353477 1 O py 7 0.326020 1 O px + 34 -0.315780 4 H s 36 0.301382 5 H s - Vector 10 Occ=0.000000D+00 E= 1.293949D-01 Symmetry=a1 - MO Center= -8.0D-16, 0.0D+00, -1.1D+00, r^2= 3.3D+00 + Vector 10 Occ=0.000000D+00 E= 1.293957D-01 Symmetry=a1 + MO Center= -4.3D-15, -1.6D-14, 1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.214589 2 C s 32 -1.147380 3 H s - 34 -1.147380 4 H s 36 -1.147380 5 H s - 24 -0.773091 2 C pz 20 -0.221334 2 C pz - 17 0.159501 2 C s + 21 2.214610 2 C s 32 -1.147383 3 H s + 34 -1.147383 4 H s 36 -1.147383 5 H s + 24 0.773078 2 C pz 20 0.221334 2 C pz + 17 0.159500 2 C s - Vector 11 Occ=0.000000D+00 E= 2.040848D-01 Symmetry=e - MO Center= 2.4D-01, -3.3D-01, -8.7D-01, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 2.040853D-01 Symmetry=e + MO Center= -2.8D-01, -3.0D-01, 8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.601377 5 H s 23 1.245711 2 C py - 32 -1.063072 3 H s 34 -0.538305 4 H s - 19 0.476326 2 C py 8 -0.335902 1 O py - 4 -0.169652 1 O py + 34 1.424109 4 H s 36 -1.398421 5 H s + 23 0.897135 2 C py 22 -0.869290 2 C px + 19 0.343040 2 C py 18 -0.332393 2 C px + 8 -0.241908 1 O py 7 0.234400 1 O px - Vector 12 Occ=0.000000D+00 E= 2.040848D-01 Symmetry=e - MO Center= -2.4D-01, 3.3D-01, -8.7D-01, r^2= 2.8D+00 + Vector 12 Occ=0.000000D+00 E= 2.040853D-01 Symmetry=e + MO Center= 2.8D-01, 3.0D-01, 8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.538320 4 H s 22 1.245711 2 C px - 32 -1.235346 3 H s 18 0.476326 2 C px - 7 -0.335902 1 O px 36 -0.302974 5 H s - 3 -0.169652 1 O px + 32 1.629589 3 H s 22 -0.897135 2 C px + 23 -0.869290 2 C py 36 -0.837041 5 H s + 34 -0.792548 4 H s 18 -0.343040 2 C px + 19 -0.332393 2 C py 7 0.241908 1 O px + 8 0.234400 1 O py - Vector 13 Occ=0.000000D+00 E= 2.514922D-01 Symmetry=a1 - MO Center= -9.0D-17, -2.0D-16, -4.3D-01, r^2= 2.4D+00 + Vector 13 Occ=0.000000D+00 E= 2.514931D-01 Symmetry=a1 + MO Center= 4.1D-16, -4.2D-16, 4.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.749789 1 O s 24 -1.727170 2 C pz - 21 -1.400167 2 C s 9 -0.940894 1 O pz - 5 -0.255671 1 O pz + 6 1.749773 1 O s 24 1.727166 2 C pz + 21 -1.400148 2 C s 9 0.940890 1 O pz + 5 0.255672 1 O pz - Vector 14 Occ=0.000000D+00 E= 6.177170D-01 Symmetry=e - MO Center= -1.2D-01, 1.8D-01, -4.4D-01, r^2= 2.0D+00 + Vector 14 Occ=0.000000D+00 E= 6.177182D-01 Symmetry=e + MO Center= 2.1D-01, -1.5D-02, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.702153 2 C py 19 -0.775759 2 C py - 35 0.442346 5 H s 36 0.417114 5 H s - 31 -0.283557 3 H s 32 -0.267383 3 H s - 8 -0.232932 1 O py 4 -0.210766 1 O py - 22 -0.171418 2 C px 33 -0.158789 4 H s + 22 1.602158 2 C px 18 -0.730183 2 C px + 23 -0.599827 2 C py 35 0.446092 5 H s + 36 0.420645 5 H s 19 0.273371 2 C py + 33 -0.260417 4 H s 34 -0.245562 4 H s + 7 -0.219246 1 O px 3 -0.198387 1 O px - Vector 15 Occ=0.000000D+00 E= 6.177170D-01 Symmetry=e - MO Center= 1.2D-01, -1.8D-01, -4.4D-01, r^2= 2.0D+00 + Vector 15 Occ=0.000000D+00 E= 6.177182D-01 Symmetry=e + MO Center= -2.1D-01, 1.5D-02, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.702153 2 C px 18 -0.775759 2 C px - 33 0.419100 4 H s 34 0.395194 4 H s - 31 -0.347065 3 H s 32 -0.327268 3 H s - 7 -0.232932 1 O px 3 -0.210766 1 O px - 23 0.171418 2 C py + 23 1.602158 2 C py 19 -0.730183 2 C py + 22 0.599827 2 C px 31 -0.407903 3 H s + 32 -0.384635 3 H s 33 0.364751 4 H s + 34 0.343944 4 H s 18 -0.273371 2 C px + 8 -0.219246 1 O py 4 -0.198387 1 O py - Vector 16 Occ=0.000000D+00 E= 6.465108D-01 Symmetry=a1 - MO Center= 3.3D-17, -6.3D-16, -1.2D-01, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 6.465102D-01 Symmetry=a1 + MO Center= -8.7D-19, -4.6D-18, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.144158 2 C pz 20 -1.009320 2 C pz - 6 -0.579755 1 O s 17 -0.454785 2 C s - 5 -0.402761 1 O pz 2 0.193431 1 O s - 21 0.163427 2 C s + 24 1.144161 2 C pz 20 -1.009319 2 C pz + 6 0.579753 1 O s 17 0.454785 2 C s + 5 -0.402761 1 O pz 2 -0.193428 1 O s + 21 -0.163429 2 C s - Vector 17 Occ=0.000000D+00 E= 8.583148D-01 Symmetry=e - MO Center= 3.5D-01, 2.1D-01, -9.0D-01, r^2= 2.1D+00 + Vector 17 Occ=0.000000D+00 E= 8.583162D-01 Symmetry=e + MO Center= -2.3D-01, -3.4D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.581944 3 H s 36 -0.967324 5 H s - 23 -0.961393 2 C py 31 -0.824853 3 H s - 22 -0.742112 2 C px 34 -0.614620 4 H s - 19 0.607027 2 C py 35 0.504379 5 H s - 18 0.468572 2 C px 33 0.320473 4 H s + 34 1.449062 4 H s 36 -1.301748 5 H s + 23 0.934429 2 C py 22 -0.775796 2 C px + 33 -0.755564 4 H s 35 0.678752 5 H s + 19 -0.590003 2 C py 18 0.489841 2 C px + 29 0.180127 2 C dyz - Vector 18 Occ=0.000000D+00 E= 8.583148D-01 Symmetry=e - MO Center= -3.5D-01, -2.1D-01, -9.0D-01, r^2= 2.1D+00 + Vector 18 Occ=0.000000D+00 E= 8.583162D-01 Symmetry=e + MO Center= 2.3D-01, 3.4D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.471821 4 H s 36 -1.268187 5 H s - 22 0.961393 2 C px 33 -0.767432 4 H s - 23 -0.742112 2 C py 35 0.661254 5 H s - 18 -0.607027 2 C px 19 0.468572 2 C py - 32 -0.203634 3 H s 27 -0.185325 2 C dxz + 32 1.588181 3 H s 22 -0.934429 2 C px + 36 -0.921668 5 H s 31 -0.828103 3 H s + 23 -0.775796 2 C py 34 -0.666513 4 H s + 18 0.590003 2 C px 19 0.489841 2 C py + 35 0.480572 5 H s 33 0.347531 4 H s - Vector 19 Occ=0.000000D+00 E= 9.019902D-01 Symmetry=a1 - MO Center= -5.9D-16, 2.3D-15, 6.3D-01, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 9.019906D-01 Symmetry=a1 + MO Center= 5.5D-17, 1.4D-15, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.588190 1 O s 2 -0.866044 1 O s - 9 0.612675 1 O pz 24 -0.519632 2 C pz - 5 -0.516967 1 O pz 21 0.449312 2 C s - 31 -0.391104 3 H s 33 -0.391104 4 H s - 35 -0.391104 5 H s 15 -0.337537 1 O dzz + 6 1.588185 1 O s 2 -0.866046 1 O s + 9 -0.612682 1 O pz 24 0.519638 2 C pz + 5 0.516970 1 O pz 21 0.449359 2 C s + 31 -0.391098 3 H s 33 -0.391098 4 H s + 35 -0.391098 5 H s 15 -0.337537 1 O dzz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.24316933 + x = 0.00000000 y = 0.00000000 z = -0.24316804 moments of inertia (a.u.) ------------------ - 65.239283822396 0.000000000000 0.000000000000 - 0.000000000000 65.239283822396 0.000000000000 - 0.000000000000 0.000000000000 11.200697879545 + 65.239334728125 0.000000000000 0.000000000000 + 0.000000000000 65.239334728125 0.000000000000 + 0.000000000000 0.000000000000 11.200673823375 Multipole analysis of the density --------------------------------- @@ -4726,14 +4924,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.052653 -0.975305 -0.975305 0.897957 + 1 0 0 1 1.052658 0.975298 0.975298 -0.897939 - 2 2 0 0 -11.696256 -8.626561 -8.626561 5.556866 + 2 2 0 0 -11.696248 -8.626551 -8.626551 5.556855 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -11.696256 -8.626561 -8.626561 5.556866 + 2 0 2 0 -11.696248 -8.626551 -8.626551 5.556855 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -14.408439 -25.357125 -25.357125 36.305812 + 2 0 0 2 -14.408435 -25.357131 -25.357131 36.305827 Parallel integral file used 4 records with 0 large values @@ -4797,11 +4995,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.82618979 - 2 c 6.0000 0.00000000 0.00000000 -0.51083971 - 3 h 1.0000 0.72020398 0.72020398 -1.02310058 - 4 h 1.0000 -0.98381693 0.26361295 -1.02310058 - 5 h 1.0000 0.26361295 -0.98381693 -1.02310058 + 1 o 8.0000 0.00000000 0.00000000 -0.82618961 + 2 c 6.0000 0.00000000 0.00000000 0.51084140 + 3 h 1.0000 0.72020321 0.72020321 1.02309996 + 4 h 1.0000 0.26361267 -0.98381588 1.02309996 + 5 h 1.0000 -0.98381588 0.26361267 1.02309996 Atomic Mass ----------- @@ -4811,13 +5009,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.2679931974 + Effective nuclear repulsion energy (a.u.) 34.2679909622 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.8979568406 + 0.0000000000 0.0000000000 -0.8979385259 Symmetry information -------------------- @@ -4837,6 +5035,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -4860,11 +5076,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.56127232 1.720 - 2 0.00000000 0.00000000 -0.96534708 2.000 - 3 1.36098818 1.36098818 -1.93337975 1.300 - 4 -1.85914443 0.49815625 -1.93337975 1.300 - 5 0.49815625 -1.85914443 -1.93337975 1.300 + 1 0.00000000 0.00000000 -1.56127198 1.720 + 2 0.00000000 0.00000000 0.96535027 2.000 + 3 1.36098672 1.36098672 1.93337857 1.300 + 4 0.49815571 -1.85914243 1.93337857 1.300 + 5 -1.85914243 0.49815571 1.93337857 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -4968,24 +5184,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 e 12 e 13 a1 14 e 15 e 16 a1 17 e 18 e 19 a1 - Time after variat. SCF: 7.5 - Time prior to 1st pass: 7.5 + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 #quartets = 6.628D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3cona_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 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-ref/QA/scratchdir/h3cona_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 1733 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: @@ -4995,14 +5211,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -115.0676628507 -1.49D+02 1.62D-02 9.71D-03 7.6 - d= 0,ls=0.0,diis 2 -115.0684289621 -7.66D-04 5.24D-03 2.23D-02 7.7 - d= 0,ls=0.0,diis 3 -115.0710315326 -2.60D-03 7.12D-04 5.79D-04 7.7 - d= 0,ls=0.0,diis 4 -115.0710802528 -4.87D-05 2.17D-04 1.09D-04 7.8 - d= 0,ls=0.0,diis 5 -115.0710910408 -1.08D-05 5.57D-05 1.03D-05 7.8 + d= 0,ls=0.0,diis 1 -115.0676624481 -1.49D+02 1.62D-02 9.71D-03 6.7 + d= 0,ls=0.0,diis 2 -115.0684285720 -7.66D-04 5.24D-03 2.23D-02 6.7 + d= 0,ls=0.0,diis 3 -115.0710311426 -2.60D-03 7.12D-04 5.79D-04 6.8 + d= 0,ls=0.0,diis 4 -115.0710798631 -4.87D-05 2.17D-04 1.09D-04 6.9 + d= 0,ls=0.0,diis 5 -115.0710906511 -1.08D-05 5.57D-05 1.03D-05 6.9 Resetting Diis - d= 0,ls=0.0,diis 6 -115.0710922922 -1.25D-06 3.48D-06 1.77D-08 7.9 - d= 0,ls=0.0,diis 7 -115.0710922940 -1.76D-09 1.05D-06 5.12D-10 8.0 + d= 0,ls=0.0,diis 6 -115.0710919026 -1.25D-06 3.48D-06 1.77D-08 7.0 + d= 0,ls=0.0,diis 7 -115.0710919043 -1.76D-09 1.05D-06 5.12D-10 7.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 12.89 12887204 @@ -5011,32 +5227,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -115.1928357040 -1.22D-01 1.18D-02 6.27D-03 8.1 - d= 0,ls=0.0,diis 2 -115.1944063524 -1.57D-03 2.00D-03 9.14D-03 8.2 - d= 0,ls=0.0,diis 3 -115.1953093689 -9.03D-04 4.77D-04 1.90D-04 8.3 - d= 0,ls=0.0,diis 4 -115.1953114086 -2.04D-06 1.74D-04 7.05D-05 8.4 - d= 0,ls=0.0,diis 5 -115.1953116841 -2.75D-07 4.35D-05 7.30D-06 8.5 - d= 0,ls=0.0,diis 6 -115.1953137917 -2.11D-06 3.26D-06 1.56D-08 8.6 - d= 0,ls=0.0,diis 7 -115.1953136975 9.42D-08 3.57D-07 2.65D-10 8.7 + d= 0,ls=0.0,diis 1 -115.1928353965 -1.22D-01 1.18D-02 6.27D-03 7.1 + d= 0,ls=0.0,diis 2 -115.1944060561 -1.57D-03 2.00D-03 9.14D-03 7.2 + d= 0,ls=0.0,diis 3 -115.1953090714 -9.03D-04 4.77D-04 1.90D-04 7.3 + d= 0,ls=0.0,diis 4 -115.1953111129 -2.04D-06 1.74D-04 7.05D-05 7.4 + d= 0,ls=0.0,diis 5 -115.1953113891 -2.76D-07 4.35D-05 7.30D-06 7.5 + d= 0,ls=0.0,diis 6 -115.1953134950 -2.11D-06 3.26D-06 1.56D-08 7.6 + d= 0,ls=0.0,diis 7 -115.1953134009 9.42D-08 3.57D-07 2.65D-10 7.7 - Total DFT energy = -115.195313697472 - One electron energy = -234.603967497339 - Coulomb energy = 96.278258747509 - Exchange-Corr. energy = -15.405723588654 - Nuclear repulsion energy = 34.267993197426 + Total DFT energy = -115.195313400850 + One electron energy = -234.603967684267 + Coulomb energy = 96.278261979344 + Exchange-Corr. energy = -15.405724773124 + Nuclear repulsion energy = 34.267990962157 - Numeric. integr. density = 17.999999871461 + Numeric. integr. density = 17.999998243869 - Total iterative time = 1.3s + Total iterative time = 1.1s COSMO solvation results ----------------------- - gas phase energy = -115.0710922940 - sol phase energy = -115.1953136975 - (electrostatic) solvation energy = 0.1242214035 ( 77.95 kcal/mol) + gas phase energy = -115.0710919043 + sol phase energy = -115.1953134009 + (electrostatic) solvation energy = 0.1242214965 ( 77.95 kcal/mol) Occupations of the irreducible representations ---------------------------------------------- @@ -5052,174 +5268,180 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.898782D+01 Symmetry=a1 - MO Center= 2.7D-20, -5.6D-21, 8.3D-01, r^2= 1.5D-02 + MO Center= 7.3D-20, -2.1D-20, -8.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992893 1 O s Vector 2 Occ=2.000000D+00 E=-1.018045D+01 Symmetry=a1 - MO Center= 1.9D-18, -8.0D-18, -5.1D-01, r^2= 2.8D-02 + MO Center= 9.9D-19, 2.1D-18, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992977 2 C s - Vector 3 Occ=2.000000D+00 E=-8.637075D-01 Symmetry=a1 - MO Center= -1.4D-17, -7.4D-18, 4.3D-01, r^2= 6.4D-01 + Vector 3 Occ=2.000000D+00 E=-8.637067D-01 Symmetry=a1 + MO Center= -2.3D-18, 7.9D-19, -4.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.413282 1 O s 6 0.415219 1 O s + 2 0.413282 1 O s 6 0.415220 1 O s 17 0.214875 2 C s 1 -0.192491 1 O s - Vector 4 Occ=2.000000D+00 E=-5.835301D-01 Symmetry=a1 - MO Center= -6.1D-17, 2.5D-16, -6.4D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-5.835305D-01 Symmetry=a1 + MO Center= 2.8D-17, 3.5D-18, 6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.310424 2 C s 21 0.296602 2 C s - 6 -0.280753 1 O s 20 -0.206702 2 C pz - 2 -0.205630 1 O s 16 -0.154640 2 C s + 17 0.310424 2 C s 21 0.296600 2 C s + 6 -0.280753 1 O s 20 0.206702 2 C pz + 2 -0.205631 1 O s 16 -0.154640 2 C s - Vector 5 Occ=2.000000D+00 E=-3.659495D-01 Symmetry=e - MO Center= 1.5D-01, -1.4D-01, -5.4D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-3.659496D-01 Symmetry=e + MO Center= -1.7D-01, 9.9D-02, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.420690 2 C py 36 -0.229059 5 H s - 35 -0.226327 5 H s 4 0.200701 1 O py - 23 0.196114 2 C py 32 0.171180 3 H s - 31 0.169138 3 H s + 18 0.416972 2 C px 36 -0.236276 5 H s + 35 -0.233458 5 H s 3 0.198926 1 O px + 22 0.194379 2 C px - Vector 6 Occ=2.000000D+00 E=-3.659495D-01 Symmetry=e - MO Center= -1.5D-01, 1.4D-01, -5.4D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.659496D-01 Symmetry=e + MO Center= 1.7D-01, -9.9D-02, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.420690 2 C px 34 -0.231078 4 H s - 33 -0.228322 4 H s 3 0.200701 1 O px - 22 0.196114 2 C px 32 0.165664 3 H s - 31 0.163689 3 H s + 19 0.416972 2 C py 34 -0.219795 4 H s + 33 -0.217174 4 H s 4 0.198926 1 O py + 23 0.194379 2 C py 32 0.189448 3 H s + 31 0.187188 3 H s - Vector 7 Occ=2.000000D+00 E=-3.102471D-01 Symmetry=a1 - MO Center= -4.2D-17, -3.5D-18, 6.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-3.102465D-01 Symmetry=a1 + MO Center= 1.2D-17, 7.8D-18, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.483779 1 O pz 6 0.450444 1 O s - 20 -0.356159 2 C pz 9 0.296123 1 O pz + 5 0.483779 1 O pz 6 -0.450443 1 O s + 20 -0.356159 2 C pz 9 0.296124 1 O pz - Vector 8 Occ=2.000000D+00 E=-1.472566D-01 Symmetry=e - MO Center= -2.4D-02, 9.2D-02, 4.4D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-1.472564D-01 Symmetry=e + MO Center= 8.0D-02, 5.3D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.549332 1 O px 7 0.464268 1 O px - 32 -0.309140 3 H s 34 0.308525 4 H s + 4 0.439837 1 O py 8 0.371728 1 O py + 3 0.360937 1 O px 32 -0.354892 3 H s + 7 0.305046 1 O px 34 0.207728 4 H s + 31 -0.168151 3 H s - Vector 9 Occ=2.000000D+00 E=-1.472566D-01 Symmetry=e - MO Center= 2.4D-02, -9.2D-02, 4.4D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-1.472564D-01 Symmetry=e + MO Center= -8.0D-02, -5.3D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.549332 1 O py 8 0.464268 1 O py - 36 0.356609 5 H s 34 -0.178837 4 H s - 32 -0.177772 3 H s 35 0.168965 5 H s + 3 0.439837 1 O px 7 0.371728 1 O px + 4 -0.360937 1 O py 36 0.324829 5 H s + 8 -0.305046 1 O py 34 -0.289861 4 H s + 35 0.153907 5 H s - Vector 10 Occ=0.000000D+00 E= 1.293944D-01 Symmetry=a1 - MO Center= -6.7D-15, -1.4D-14, -1.1D+00, r^2= 3.3D+00 + Vector 10 Occ=0.000000D+00 E= 1.293952D-01 Symmetry=a1 + MO Center= -4.4D-16, -6.1D-16, 1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.214588 2 C s 32 -1.147380 3 H s - 34 -1.147380 4 H s 36 -1.147380 5 H s - 24 -0.773090 2 C pz 20 -0.221334 2 C pz - 17 0.159501 2 C s + 21 2.214609 2 C s 32 -1.147383 3 H s + 34 -1.147383 4 H s 36 -1.147383 5 H s + 24 0.773077 2 C pz 20 0.221334 2 C pz + 17 0.159500 2 C s - Vector 11 Occ=0.000000D+00 E= 2.040843D-01 Symmetry=e - MO Center= 2.1D-01, -3.5D-01, -8.7D-01, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 2.040849D-01 Symmetry=e + MO Center= -1.7D-01, -3.8D-01, 8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.614761 5 H s 23 1.239316 2 C py - 32 -0.998591 3 H s 34 -0.616170 4 H s - 19 0.473881 2 C py 8 -0.334178 1 O py - 4 -0.168781 1 O py 22 -0.156871 2 C px + 34 1.537354 4 H s 36 -1.237259 5 H s + 23 1.030865 2 C py 22 -0.705572 2 C px + 19 0.394175 2 C py 32 -0.300095 3 H s + 8 -0.277968 1 O py 18 -0.269792 2 C px + 7 0.190254 1 O px - Vector 12 Occ=0.000000D+00 E= 2.040843D-01 Symmetry=e - MO Center= -2.1D-01, 3.5D-01, -8.7D-01, r^2= 2.8D+00 + Vector 12 Occ=0.000000D+00 E= 2.040849D-01 Symmetry=e + MO Center= 1.7D-01, 3.8D-01, 8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.508819 4 H s 32 -1.288028 3 H s - 22 1.239316 2 C px 18 0.473881 2 C px - 7 -0.334178 1 O px 36 -0.220791 5 H s - 3 -0.168781 1 O px 23 0.156871 2 C py + 32 1.601924 3 H s 36 -1.060852 5 H s + 22 -1.030865 2 C px 23 -0.705572 2 C py + 34 -0.541072 4 H s 18 -0.394175 2 C px + 7 0.277968 1 O px 19 -0.269792 2 C py + 8 0.190254 1 O py - Vector 13 Occ=0.000000D+00 E= 2.514918D-01 Symmetry=a1 - MO Center= 2.8D-15, 2.5D-16, -4.3D-01, r^2= 2.4D+00 + Vector 13 Occ=0.000000D+00 E= 2.514927D-01 Symmetry=a1 + MO Center= -4.8D-17, -4.3D-16, 4.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.749788 1 O s 24 -1.727170 2 C pz - 21 -1.400166 2 C s 9 -0.940893 1 O pz - 5 -0.255671 1 O pz + 6 1.749773 1 O s 24 1.727165 2 C pz + 21 -1.400147 2 C s 9 0.940890 1 O pz + 5 0.255672 1 O pz - Vector 14 Occ=0.000000D+00 E= 6.177166D-01 Symmetry=e - MO Center= -1.5D-01, 1.4D-01, -4.4D-01, r^2= 2.0D+00 + Vector 14 Occ=0.000000D+00 E= 6.177178D-01 Symmetry=e + MO Center= -2.1D-01, 3.9D-04, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.710458 2 C py 19 -0.779543 2 C py - 35 0.430635 5 H s 36 0.406072 5 H s - 31 -0.322831 3 H s 32 -0.304417 3 H s - 8 -0.234069 1 O py 4 -0.211795 1 O py + 23 1.581139 2 C py 19 -0.720603 2 C py + 22 0.653226 2 C px 31 -0.413901 3 H s + 32 -0.390291 3 H s 33 0.355811 4 H s + 34 0.335515 4 H s 18 -0.297707 2 C px + 8 -0.216370 1 O py 4 -0.195784 1 O py - Vector 15 Occ=0.000000D+00 E= 6.177166D-01 Symmetry=e - MO Center= 1.5D-01, -1.4D-01, -4.4D-01, r^2= 2.0D+00 + Vector 15 Occ=0.000000D+00 E= 6.177178D-01 Symmetry=e + MO Center= 2.1D-01, -3.9D-04, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.710458 2 C px 18 -0.779543 2 C px - 33 0.435014 4 H s 34 0.410201 4 H s - 31 -0.310867 3 H s 32 -0.293136 3 H s - 7 -0.234069 1 O px 3 -0.211795 1 O px + 22 1.581139 2 C px 18 -0.720603 2 C px + 23 -0.653226 2 C py 35 0.444393 5 H s + 36 0.419044 5 H s 19 0.297707 2 C py + 33 -0.272504 4 H s 34 -0.256960 4 H s + 7 -0.216370 1 O px 3 -0.195784 1 O px - Vector 16 Occ=0.000000D+00 E= 6.465102D-01 Symmetry=a1 - MO Center= -9.7D-16, -9.4D-16, -1.2D-01, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 6.465095D-01 Symmetry=a1 + MO Center= 4.9D-16, -7.6D-17, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.144159 2 C pz 20 -1.009320 2 C pz - 6 -0.579756 1 O s 17 -0.454784 2 C s - 5 -0.402762 1 O pz 2 0.193431 1 O s - 21 0.163427 2 C s + 24 1.144162 2 C pz 20 -1.009319 2 C pz + 6 0.579754 1 O s 17 0.454785 2 C s + 5 -0.402761 1 O pz 2 -0.193428 1 O s + 21 -0.163428 2 C s - Vector 17 Occ=0.000000D+00 E= 8.583143D-01 Symmetry=e - MO Center= 2.3D-01, -3.4D-01, -9.0D-01, r^2= 2.1D+00 + Vector 17 Occ=0.000000D+00 E= 8.583156D-01 Symmetry=e + MO Center= 3.7D-01, 1.7D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.571233 5 H s 23 1.209696 2 C py - 32 -1.023171 3 H s 35 -0.819267 5 H s - 19 -0.763806 2 C py 34 -0.548062 4 H s - 31 0.533498 3 H s 33 0.285769 4 H s - 29 -0.233190 2 C dyz 8 -0.164221 1 O py + 32 1.569430 3 H s 34 -1.031055 4 H s + 23 -0.998170 2 C py 31 -0.818325 3 H s + 22 -0.691863 2 C px 19 0.630249 2 C py + 33 0.537608 4 H s 36 -0.538375 5 H s + 18 0.436845 2 C px 35 0.280717 5 H s - Vector 18 Occ=0.000000D+00 E= 8.583143D-01 Symmetry=e - MO Center= -2.3D-01, 3.4D-01, -9.0D-01, r^2= 2.1D+00 + Vector 18 Occ=0.000000D+00 E= 8.583156D-01 Symmetry=e + MO Center= -3.7D-01, -1.7D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.497880 4 H s 32 -1.223576 3 H s - 22 1.209696 2 C px 33 -0.781020 4 H s - 18 -0.763806 2 C px 31 0.637993 3 H s - 36 -0.274304 5 H s 27 -0.233190 2 C dxz - 26 0.168193 2 C dxy 7 -0.164221 1 O px + 36 1.501391 5 H s 34 -1.216942 4 H s + 22 0.998170 2 C px 35 -0.782849 5 H s + 23 -0.691863 2 C py 33 0.634533 4 H s + 18 -0.630249 2 C px 19 0.436845 2 C py + 32 -0.284449 3 H s 27 0.192414 2 C dxz - Vector 19 Occ=0.000000D+00 E= 9.019897D-01 Symmetry=a1 - MO Center= 5.2D-16, -2.4D-15, 6.3D-01, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 9.019901D-01 Symmetry=a1 + MO Center= -7.5D-17, 5.3D-17, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.588190 1 O s 2 -0.866044 1 O s - 9 0.612677 1 O pz 24 -0.519632 2 C pz - 5 -0.516967 1 O pz 21 0.449314 2 C s - 31 -0.391103 3 H s 33 -0.391103 4 H s - 35 -0.391103 5 H s 15 -0.337537 1 O dzz + 6 1.588185 1 O s 2 -0.866046 1 O s + 9 -0.612684 1 O pz 24 0.519639 2 C pz + 5 0.516971 1 O pz 21 0.449361 2 C s + 31 -0.391097 3 H s 33 -0.391097 4 H s + 35 -0.391097 5 H s 15 -0.337537 1 O dzz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.24316933 + x = 0.00000000 y = 0.00000000 z = -0.24316804 moments of inertia (a.u.) ------------------ - 65.239283822396 0.000000000000 0.000000000000 - 0.000000000000 65.239283822396 0.000000000000 - 0.000000000000 0.000000000000 11.200697879545 + 65.239334728125 0.000000000000 0.000000000000 + 0.000000000000 65.239334728125 0.000000000000 + 0.000000000000 0.000000000000 11.200673823375 Multipole analysis of the density --------------------------------- @@ -5230,14 +5452,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.052654 -0.975306 -0.975306 0.897957 + 1 0 0 1 1.052659 0.975299 0.975299 -0.897939 - 2 2 0 0 -11.696251 -8.626559 -8.626559 5.556866 + 2 2 0 0 -11.696242 -8.626548 -8.626548 5.556855 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -11.696251 -8.626559 -8.626559 5.556866 + 2 0 2 0 -11.696242 -8.626548 -8.626548 5.556855 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -14.408434 -25.357123 -25.357123 36.305812 + 2 0 0 2 -14.408431 -25.357129 -25.357129 36.305827 Parallel integral file used 4 records with 0 large values @@ -5260,23 +5482,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.561272 0.000000 0.000000 0.000006 - 2 c 0.000000 0.000000 -0.965347 0.000000 0.000000 -0.000012 - 3 h 1.360988 1.360988 -1.933380 0.000006 0.000006 0.000002 - 4 h -1.859144 0.498156 -1.933380 -0.000008 0.000002 0.000002 - 5 h 0.498156 -1.859144 -1.933380 0.000002 -0.000008 0.000002 + 1 o 0.000000 0.000000 -1.561272 0.000000 0.000000 -0.000006 + 2 c 0.000000 0.000000 0.965350 0.000000 0.000000 0.000012 + 3 h 1.360987 1.360987 1.933379 0.000006 0.000006 -0.000002 + 4 h 0.498156 -1.859142 1.933379 0.000002 -0.000008 -0.000002 + 5 h -1.859142 0.498156 1.933379 -0.000008 0.000002 -0.000002 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.20 | + | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.03 | 0.20 | + | WALL | 0.03 | 0.18 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -115.19531370 0.0D+00 0.00001 0.00000 0.00000 0.00000 13.5 +@ 0 -115.19531340 0.0D+00 0.00001 0.00000 0.00000 0.00000 12.4 ok ok ok ok @@ -5289,15 +5511,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.33703 0.00001 - 2 Stretch 2 3 1.14009 0.00001 - 3 Stretch 2 4 1.14009 0.00001 - 4 Stretch 2 5 1.14009 0.00001 - 5 Bend 1 2 3 116.69989 0.00000 - 6 Bend 1 2 4 116.69989 0.00000 - 7 Bend 1 2 5 116.69989 0.00000 - 8 Bend 3 2 4 101.37157 0.00000 - 9 Bend 3 2 5 101.37157 0.00000 - 10 Bend 4 2 5 101.37157 0.00000 + 2 Stretch 2 3 1.14008 0.00001 + 3 Stretch 2 4 1.14008 0.00001 + 4 Stretch 2 5 1.14008 0.00001 + 5 Bend 1 2 3 116.69981 0.00000 + 6 Bend 1 2 4 116.69981 0.00000 + 7 Bend 1 2 5 116.69981 0.00000 + 8 Bend 3 2 4 101.37167 0.00000 + 9 Bend 3 2 5 101.37167 0.00000 + 10 Bend 4 2 5 101.37167 0.00000 NWChem DFT Module @@ -5305,6 +5527,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -5328,11 +5568,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.56129438 1.720 - 2 0.00000000 0.00000000 -0.96530014 2.000 - 3 1.36095051 1.36095051 -1.93340275 1.300 - 4 -1.85909297 0.49814246 -1.93340275 1.300 - 5 0.49814246 -1.85909297 -1.93340275 1.300 + 1 0.00000000 0.00000000 -1.56129400 1.720 + 2 0.00000000 0.00000000 0.96530340 2.000 + 3 1.36094908 1.36094908 1.93340153 1.300 + 4 0.49814194 -1.85909102 1.93340153 1.300 + 5 -1.85909102 0.49814194 1.93340153 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -5436,24 +5676,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 e 12 e 13 a1 14 e 15 e 16 a1 17 e 18 e 19 a1 - Time after variat. SCF: 9.1 - Time prior to 1st pass: 9.1 + Time after variat. SCF: 8.0 + Time prior to 1st pass: 8.0 #quartets = 6.628D+03 #integrals = 7.316D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-dev/nwchem-ref/QA/scratchdir/h3cona_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 324 + Max. records in memory = 2 Max. records in file = 7259 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-ref/QA/scratchdir/h3cona_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h3cona_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 1733 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: @@ -5463,14 +5703,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -115.0676627931 -1.49D+02 1.62D-02 9.71D-03 9.3 - d= 0,ls=0.0,diis 2 -115.0684297243 -7.67D-04 5.24D-03 2.23D-02 9.3 - d= 0,ls=0.0,diis 3 -115.0710319468 -2.60D-03 7.11D-04 5.80D-04 9.4 - d= 0,ls=0.0,diis 4 -115.0710806947 -4.87D-05 2.17D-04 1.09D-04 9.4 - d= 0,ls=0.0,diis 5 -115.0710914816 -1.08D-05 5.58D-05 1.03D-05 9.5 + d= 0,ls=0.0,diis 1 -115.0676623906 -1.49D+02 1.62D-02 9.71D-03 8.1 + d= 0,ls=0.0,diis 2 -115.0684293328 -7.67D-04 5.24D-03 2.23D-02 8.2 + d= 0,ls=0.0,diis 3 -115.0710315557 -2.60D-03 7.11D-04 5.80D-04 8.3 + d= 0,ls=0.0,diis 4 -115.0710803039 -4.87D-05 2.17D-04 1.09D-04 8.3 + d= 0,ls=0.0,diis 5 -115.0710910908 -1.08D-05 5.58D-05 1.03D-05 8.4 Resetting Diis - d= 0,ls=0.0,diis 6 -115.0710927334 -1.25D-06 3.48D-06 1.77D-08 9.5 - d= 0,ls=0.0,diis 7 -115.0710927352 -1.76D-09 1.05D-06 5.12D-10 9.6 + d= 0,ls=0.0,diis 6 -115.0710923426 -1.25D-06 3.48D-06 1.77D-08 8.4 + d= 0,ls=0.0,diis 7 -115.0710923444 -1.76D-09 1.05D-06 5.12D-10 8.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 12.89 12887204 @@ -5479,32 +5719,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -115.1928356474 -1.22D-01 1.18D-02 6.27D-03 9.7 - d= 0,ls=0.0,diis 2 -115.1944062140 -1.57D-03 2.00D-03 9.14D-03 9.8 - d= 0,ls=0.0,diis 3 -115.1953091774 -9.03D-04 4.77D-04 1.90D-04 9.9 - d= 0,ls=0.0,diis 4 -115.1953112196 -2.04D-06 1.74D-04 7.05D-05 10.0 - d= 0,ls=0.0,diis 5 -115.1953114942 -2.75D-07 4.35D-05 7.30D-06 10.1 - d= 0,ls=0.0,diis 6 -115.1953136002 -2.11D-06 3.26D-06 1.56D-08 10.2 - d= 0,ls=0.0,diis 7 -115.1953135061 9.41D-08 3.57D-07 2.65D-10 10.3 + d= 0,ls=0.0,diis 1 -115.1928353405 -1.22D-01 1.18D-02 6.27D-03 8.6 + d= 0,ls=0.0,diis 2 -115.1944059179 -1.57D-03 2.00D-03 9.14D-03 8.7 + d= 0,ls=0.0,diis 3 -115.1953088803 -9.03D-04 4.77D-04 1.90D-04 8.8 + d= 0,ls=0.0,diis 4 -115.1953109198 -2.04D-06 1.74D-04 7.05D-05 8.9 + d= 0,ls=0.0,diis 5 -115.1953112059 -2.86D-07 4.35D-05 7.30D-06 9.0 + d= 0,ls=0.0,diis 6 -115.1953133036 -2.10D-06 3.26D-06 1.56D-08 9.1 + d= 0,ls=0.0,diis 7 -115.1953132097 9.38D-08 3.57D-07 2.65D-10 9.2 - Total DFT energy = -115.195313506138 - One electron energy = -234.604415320598 - Coulomb energy = 96.278468586402 - Exchange-Corr. energy = -15.405736326523 - Nuclear repulsion energy = 34.268247113625 + Total DFT energy = -115.195313209749 + One electron energy = -234.604415399454 + Coulomb energy = 96.278471810886 + Exchange-Corr. energy = -15.405737514351 + Nuclear repulsion energy = 34.268244769430 - Numeric. integr. density = 17.999999870773 + Numeric. integr. density = 17.999998243314 - Total iterative time = 1.2s + Total iterative time = 1.1s COSMO solvation results ----------------------- - gas phase energy = -115.0710927352 - sol phase energy = -115.1953135061 - (electrostatic) solvation energy = 0.1242207710 ( 77.95 kcal/mol) + gas phase energy = -115.0710923444 + sol phase energy = -115.1953132097 + (electrostatic) solvation energy = 0.1242208654 ( 77.95 kcal/mol) Occupations of the irreducible representations ---------------------------------------------- @@ -5520,178 +5760,177 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.898782D+01 Symmetry=a1 - MO Center= 1.1D-19, -5.3D-20, 8.3D-01, r^2= 1.5D-02 + MO Center= 1.2D-19, -1.7D-19, -8.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992893 1 O s - Vector 2 Occ=2.000000D+00 E=-1.018045D+01 Symmetry=a1 - MO Center= -3.8D-18, 4.2D-18, -5.1D-01, r^2= 2.8D-02 + Vector 2 Occ=2.000000D+00 E=-1.018044D+01 Symmetry=a1 + MO Center= 6.8D-21, 8.9D-21, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992977 2 C s - Vector 3 Occ=2.000000D+00 E=-8.637148D-01 Symmetry=a1 - MO Center= -3.1D-18, 1.5D-18, 4.3D-01, r^2= 6.4D-01 + Vector 3 Occ=2.000000D+00 E=-8.637139D-01 Symmetry=a1 + MO Center= -3.3D-19, -1.5D-18, -4.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.413283 1 O s 6 0.415216 1 O s + 2 0.413283 1 O s 6 0.415217 1 O s 17 0.214876 2 C s 1 -0.192491 1 O s - Vector 4 Occ=2.000000D+00 E=-5.835363D-01 Symmetry=a1 - MO Center= -8.8D-17, 8.3D-17, -6.4D-01, r^2= 1.4D+00 + Vector 4 Occ=2.000000D+00 E=-5.835367D-01 Symmetry=a1 + MO Center= -7.3D-17, -7.3D-17, 6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.310420 2 C s 21 0.296595 2 C s - 6 -0.280740 1 O s 20 -0.206712 2 C pz + 17 0.310420 2 C s 21 0.296593 2 C s + 6 -0.280739 1 O s 20 0.206711 2 C pz 2 -0.205626 1 O s 16 -0.154638 2 C s - Vector 5 Occ=2.000000D+00 E=-3.659478D-01 Symmetry=e - MO Center= 5.5D-02, -1.9D-01, -5.4D-01, r^2= 1.4D+00 + Vector 5 Occ=2.000000D+00 E=-3.659480D-01 Symmetry=e + MO Center= -1.4D-01, -1.4D-01, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.407144 2 C py 36 -0.238210 5 H s - 35 -0.235366 5 H s 4 0.194247 1 O py - 23 0.189800 2 C py + 19 -0.298383 2 C py 18 0.296642 2 C px + 34 0.206649 4 H s 36 -0.205951 5 H s + 33 0.204182 4 H s 35 -0.203493 5 H s - Vector 6 Occ=2.000000D+00 E=-3.659478D-01 Symmetry=e - MO Center= -5.5D-02, 1.9D-01, -5.4D-01, r^2= 1.4D+00 + Vector 6 Occ=2.000000D+00 E=-3.659480D-01 Symmetry=e + MO Center= 1.4D-01, 1.4D-01, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.407144 2 C px 34 -0.207108 4 H s - 32 0.205484 3 H s 33 -0.204636 4 H s - 31 0.203031 3 H s 3 0.194247 1 O px - 22 0.189800 2 C px + 18 0.298383 2 C px 19 0.296642 2 C py + 32 0.238215 3 H s 31 0.235371 3 H s - Vector 7 Occ=2.000000D+00 E=-3.102535D-01 Symmetry=a1 - MO Center= 1.1D-17, -6.1D-17, 6.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-3.102529D-01 Symmetry=a1 + MO Center= -1.2D-17, -4.3D-17, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.483781 1 O pz 6 0.450449 1 O s + 5 0.483781 1 O pz 6 -0.450448 1 O s 20 -0.356154 2 C pz 9 0.296123 1 O pz - Vector 8 Occ=2.000000D+00 E=-1.472595D-01 Symmetry=e - MO Center= 8.5D-02, -4.4D-02, 4.4D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-1.472593D-01 Symmetry=e + MO Center= -2.8D-02, -9.1D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.562434 1 O py 8 0.475338 1 O py - 36 0.326561 5 H s 32 -0.287388 3 H s - 35 0.154727 5 H s + 4 0.487481 1 O py 8 0.411992 1 O py + 34 0.342733 4 H s 3 -0.293412 1 O px + 36 -0.256720 5 H s 7 -0.247976 1 O px + 33 0.162389 4 H s - Vector 9 Occ=2.000000D+00 E=-1.472595D-01 Symmetry=e - MO Center= -8.5D-02, 4.4D-02, 4.4D-01, r^2= 1.5D+00 + Vector 9 Occ=2.000000D+00 E=-1.472593D-01 Symmetry=e + MO Center= 2.8D-02, 9.1D-02, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.562434 1 O px 7 0.475338 1 O px - 34 0.354464 4 H s 32 -0.211157 3 H s - 33 0.167948 4 H s + 3 0.487481 1 O px 7 0.411992 1 O px + 32 -0.346094 3 H s 4 0.293412 1 O py + 8 0.247976 1 O py 36 0.247536 5 H s + 31 -0.163982 3 H s - Vector 10 Occ=0.000000D+00 E= 1.293957D-01 Symmetry=a1 - MO Center= 2.0D-14, 8.8D-15, -1.1D+00, r^2= 3.3D+00 + Vector 10 Occ=0.000000D+00 E= 1.293965D-01 Symmetry=a1 + MO Center= 0.0D+00, 2.8D-16, 1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.214661 2 C s 32 -1.147407 3 H s - 34 -1.147407 4 H s 36 -1.147407 5 H s - 24 -0.773146 2 C pz 20 -0.221331 2 C pz - 17 0.159493 2 C s + 21 2.214682 2 C s 32 -1.147410 3 H s + 34 -1.147410 4 H s 36 -1.147410 5 H s + 24 0.773132 2 C pz 20 0.221330 2 C pz + 17 0.159492 2 C s - Vector 11 Occ=0.000000D+00 E= 2.040890D-01 Symmetry=e - MO Center= 2.3D-01, 3.4D-01, -8.7D-01, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 2.040896D-01 Symmetry=e + MO Center= -2.6D-01, -3.2D-01, 8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.621403 3 H s 22 -0.968320 2 C px - 34 -0.953804 4 H s 23 -0.789207 2 C py - 36 -0.667599 5 H s 18 -0.370264 2 C px - 19 -0.301776 2 C py 7 0.261115 1 O px - 8 0.212816 1 O py + 34 1.447081 4 H s 36 -1.372902 5 H s + 23 0.922604 2 C py 22 -0.842197 2 C px + 19 0.352783 2 C py 18 -0.322038 2 C px + 8 -0.248786 1 O py 7 0.227104 1 O px - Vector 12 Occ=0.000000D+00 E= 2.040890D-01 Symmetry=e - MO Center= -2.3D-01, -3.4D-01, -8.7D-01, r^2= 2.8D+00 + Vector 12 Occ=0.000000D+00 E= 2.040896D-01 Symmetry=e + MO Center= 2.6D-01, 3.2D-01, 8.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.486796 5 H s 34 -1.321556 4 H s - 23 0.968320 2 C py 22 -0.789207 2 C px - 19 0.370264 2 C py 18 -0.301776 2 C px - 8 -0.261115 1 O py 7 0.212816 1 O px - 32 -0.165240 3 H s + 32 1.628118 3 H s 22 -0.922604 2 C px + 36 -0.878300 5 H s 23 -0.842197 2 C py + 34 -0.749818 4 H s 18 -0.352783 2 C px + 19 -0.322038 2 C py 7 0.248786 1 O px + 8 0.227104 1 O py - Vector 13 Occ=0.000000D+00 E= 2.514922D-01 Symmetry=a1 - MO Center= 1.0D-15, -2.2D-16, -4.3D-01, r^2= 2.4D+00 + Vector 13 Occ=0.000000D+00 E= 2.514931D-01 Symmetry=a1 + MO Center= -3.3D-15, 1.6D-15, 4.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.749851 1 O s 24 -1.727246 2 C pz - 21 -1.400101 2 C s 9 -0.940899 1 O pz - 5 -0.255660 1 O pz + 6 1.749835 1 O s 24 1.727241 2 C pz + 21 -1.400082 2 C s 9 0.940895 1 O pz + 5 0.255662 1 O pz - Vector 14 Occ=0.000000D+00 E= 6.177123D-01 Symmetry=e - MO Center= -1.8D-01, -1.1D-01, -4.4D-01, r^2= 2.0D+00 + Vector 14 Occ=0.000000D+00 E= 6.177135D-01 Symmetry=e + MO Center= 2.1D-01, 1.3D-02, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.351158 2 C py 22 1.049273 2 C px - 19 -0.615791 2 C py 18 -0.478207 2 C px - 31 -0.444678 3 H s 32 -0.419279 3 H s - 35 0.270770 5 H s 36 0.255305 5 H s - 8 -0.184902 1 O py 33 0.173907 4 H s + 22 1.559037 2 C px 18 -0.710529 2 C px + 23 -0.704272 2 C py 35 0.442278 5 H s + 36 0.417015 5 H s 19 0.320971 2 C py + 33 -0.283933 4 H s 34 -0.267715 4 H s + 7 -0.213347 1 O px 3 -0.193057 1 O px - Vector 15 Occ=0.000000D+00 E= 6.177123D-01 Symmetry=e - MO Center= 1.8D-01, 1.1D-01, -4.4D-01, r^2= 2.0D+00 + Vector 15 Occ=0.000000D+00 E= 6.177135D-01 Symmetry=e + MO Center= -2.1D-01, -1.3D-02, 4.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.351158 2 C px 23 -1.049273 2 C py - 18 -0.615791 2 C px 19 0.478207 2 C py - 33 0.413064 4 H s 34 0.389471 4 H s - 35 -0.357140 5 H s 36 -0.336742 5 H s - 7 -0.184902 1 O px 3 -0.167313 1 O px + 23 1.559037 2 C py 19 -0.710529 2 C py + 22 0.704272 2 C px 31 -0.419278 3 H s + 32 -0.395329 3 H s 33 0.346770 4 H s + 34 0.326962 4 H s 18 -0.320971 2 C px + 8 -0.213347 1 O py 4 -0.193057 1 O py - Vector 16 Occ=0.000000D+00 E= 6.465197D-01 Symmetry=a1 - MO Center= -3.0D-17, -1.0D-17, -1.2D-01, r^2= 1.4D+00 + Vector 16 Occ=0.000000D+00 E= 6.465191D-01 Symmetry=a1 + MO Center= 4.7D-17, 7.7D-17, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.144157 2 C pz 20 -1.009312 2 C pz - 6 -0.579741 1 O s 17 -0.454809 2 C s - 5 -0.402767 1 O pz 2 0.193435 1 O s - 21 0.163402 2 C s + 24 1.144160 2 C pz 20 -1.009312 2 C pz + 6 0.579739 1 O s 17 0.454809 2 C s + 5 -0.402767 1 O pz 2 -0.193432 1 O s + 21 -0.163404 2 C s - Vector 17 Occ=0.000000D+00 E= 8.583155D-01 Symmetry=e - MO Center= 3.6D-01, -1.8D-01, -9.0D-01, r^2= 2.1D+00 + Vector 17 Occ=0.000000D+00 E= 8.583168D-01 Symmetry=e + MO Center= 1.0D-02, -4.1D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.455996 5 H s 32 -1.292025 3 H s - 23 1.199230 2 C py 19 -0.757196 2 C py - 35 -0.759165 5 H s 31 0.673670 3 H s - 29 -0.231181 2 C dyz 22 0.192075 2 C px - 26 0.177589 2 C dxy 34 -0.163970 4 H s + 34 1.583841 4 H s 23 1.127755 2 C py + 36 -0.955197 5 H s 33 -0.825823 4 H s + 19 -0.712068 2 C py 32 -0.628645 3 H s + 35 0.498044 5 H s 22 -0.450804 2 C px + 31 0.327778 3 H s 18 0.284639 2 C px - Vector 18 Occ=0.000000D+00 E= 8.583155D-01 Symmetry=e - MO Center= -3.6D-01, 1.8D-01, -9.0D-01, r^2= 2.1D+00 + Vector 18 Occ=0.000000D+00 E= 8.583168D-01 Symmetry=e + MO Center= -1.0D-02, 4.1D-01, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.586571 4 H s 22 1.199230 2 C px - 32 -0.935288 3 H s 33 -0.827248 4 H s - 18 -0.757196 2 C px 36 -0.651283 5 H s - 31 0.487665 3 H s 35 0.339583 5 H s - 27 -0.231181 2 C dxz 23 -0.192075 2 C py + 32 1.465914 3 H s 36 -1.277379 5 H s + 22 -1.127755 2 C px 31 -0.764335 3 H s + 18 0.712068 2 C px 35 0.666032 5 H s + 23 -0.450804 2 C py 19 0.284639 2 C py + 27 -0.217402 2 C dxz 26 -0.201490 2 C dxy - Vector 19 Occ=0.000000D+00 E= 9.020071D-01 Symmetry=a1 - MO Center= 4.8D-16, 1.9D-15, 6.3D-01, r^2= 2.5D+00 + Vector 19 Occ=0.000000D+00 E= 9.020075D-01 Symmetry=a1 + MO Center= 1.9D-15, 1.3D-15, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.588236 1 O s 2 -0.866095 1 O s - 9 0.613004 1 O pz 24 -0.519810 2 C pz - 5 -0.517199 1 O pz 21 0.450047 2 C s - 31 -0.390820 3 H s 33 -0.390820 4 H s - 35 -0.390820 5 H s 15 -0.337579 1 O dzz + 6 1.588231 1 O s 2 -0.866097 1 O s + 9 -0.613011 1 O pz 24 0.519816 2 C pz + 5 0.517202 1 O pz 21 0.450094 2 C s + 31 -0.390814 3 H s 33 -0.390814 4 H s + 35 -0.390814 5 H s 15 -0.337579 1 O dzz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.24319662 + x = 0.00000000 y = 0.00000000 z = -0.24319528 moments of inertia (a.u.) ------------------ - 65.238845152811 0.000000000000 0.000000000000 - 0.000000000000 65.238845152811 0.000000000000 - 0.000000000000 0.000000000000 11.200077911348 + 65.238895970847 0.000000000000 0.000000000000 + 0.000000000000 65.238895970847 0.000000000000 + 0.000000000000 0.000000000000 11.200054400622 Multipole analysis of the density --------------------------------- @@ -5702,21 +5941,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -1.052634 -0.975490 -0.975490 0.898346 + 1 0 0 1 1.052638 0.975483 0.975483 -0.898327 - 2 2 0 0 -11.696288 -8.626423 -8.626423 5.556559 + 2 2 0 0 -11.696279 -8.626413 -8.626413 5.556547 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -11.696288 -8.626423 -8.626423 5.556559 + 2 0 2 0 -11.696279 -8.626413 -8.626413 5.556547 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -14.408440 -25.357263 -25.357263 36.306086 + 2 0 0 2 -14.408437 -25.357268 -25.357268 36.306100 Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-1.9D-09 hess= 1.9D-07 energy= -115.195314 mode=accept - new step= 1.00 predicted energy= -115.195314 + step= 1.00 grad=-1.9D-09 hess= 1.9D-07 energy= -115.195313 mode=accept + new step= 1.00 predicted energy= -115.195313 -------- Step 1 @@ -5730,11 +5969,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.82620146 - 2 c 6.0000 0.00000000 0.00000000 -0.51081487 - 3 h 1.0000 0.72018405 0.72018405 -1.02311275 - 4 h 1.0000 -0.98378970 0.26360566 -1.02311275 - 5 h 1.0000 0.26360566 -0.98378970 -1.02311275 + 1 o 8.0000 0.00000000 0.00000000 -0.82620126 + 2 c 6.0000 0.00000000 0.00000000 0.51081660 + 3 h 1.0000 0.72018329 0.72018329 1.02311211 + 4 h 1.0000 0.26360538 -0.98378867 1.02311211 + 5 h 1.0000 -0.98378867 0.26360538 1.02311211 Atomic Mass ----------- @@ -5744,13 +5983,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.2682471136 + Effective nuclear repulsion energy (a.u.) 34.2682447694 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.8983459434 + 0.0000000000 0.0000000000 -0.8983269500 Symmetry information -------------------- @@ -5770,6 +6009,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o 6-31g* 6 15 3s2p1d + c 6-31g* 6 15 3s2p1d + h 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 0 + e 20 + + --------------- -cosmo- solvent --------------- @@ -5793,11 +6050,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 1.56129438 1.720 - 2 0.00000000 0.00000000 -0.96530014 2.000 - 3 1.36095051 1.36095051 -1.93340275 1.300 - 4 -1.85909297 0.49814246 -1.93340275 1.300 - 5 0.49814246 -1.85909297 -1.93340275 1.300 + 1 0.00000000 0.00000000 -1.56129400 1.720 + 2 0.00000000 0.00000000 0.96530340 2.000 + 3 1.36094908 1.36094908 1.93340153 1.300 + 4 0.49814194 -1.85909102 1.93340153 1.300 + 5 -1.85909102 0.49814194 1.93340153 1.300 number of segments per atom = 32 number of points per atom = 640 atom ( nspa, nppa ) @@ -5817,7 +6074,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -115.195313506138 + Total DFT energy = -115.195313209749 @@ -5837,23 +6094,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 o 0.000000 0.000000 1.561294 0.000000 0.000000 -0.000001 - 2 c 0.000000 0.000000 -0.965300 0.000000 0.000000 0.000003 - 3 h 1.360951 1.360951 -1.933403 0.000000 0.000000 -0.000001 - 4 h -1.859093 0.498142 -1.933403 -0.000001 0.000000 -0.000001 - 5 h 0.498142 -1.859093 -1.933403 0.000000 -0.000001 -0.000001 + 1 o 0.000000 0.000000 -1.561294 0.000000 0.000000 0.000001 + 2 c 0.000000 0.000000 0.965303 0.000000 0.000000 -0.000003 + 3 h 1.360949 1.360949 1.933402 0.000000 0.000000 0.000001 + 4 h 0.498142 -1.859091 1.933402 0.000000 -0.000001 0.000001 + 5 h -1.859091 0.498142 1.933402 -0.000001 0.000000 0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.19 | + | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.03 | 0.20 | + | WALL | 0.03 | 0.18 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -115.19531351 1.9D-07 0.00000 0.00000 0.00003 0.00005 15.7 +@ 1 -115.19531321 1.9D-07 0.00000 0.00000 0.00003 0.00005 14.4 ok ok ok ok @@ -5869,12 +6126,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.14008 0.00000 3 Stretch 2 4 1.14008 0.00000 4 Stretch 2 5 1.14008 0.00000 - 5 Bend 1 2 3 116.70219 0.00000 - 6 Bend 1 2 4 116.70219 0.00000 - 7 Bend 1 2 5 116.70219 0.00000 - 8 Bend 3 2 4 101.36875 0.00000 - 9 Bend 3 2 5 101.36875 0.00000 - 10 Bend 4 2 5 101.36875 0.00000 + 5 Bend 1 2 3 116.70211 0.00000 + 6 Bend 1 2 4 116.70211 0.00000 + 7 Bend 1 2 5 116.70211 0.00000 + 8 Bend 3 2 4 101.36885 0.00000 + 9 Bend 3 2 5 101.36885 0.00000 + 10 Bend 4 2 5 101.36885 0.00000 ---------------------- @@ -5884,7 +6141,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -115.19531351 1.9D-07 0.00000 0.00000 0.00003 0.00005 15.7 +@ 1 -115.19531321 1.9D-07 0.00000 0.00000 0.00003 0.00005 14.4 ok ok ok ok @@ -5900,12 +6157,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.14008 0.00000 3 Stretch 2 4 1.14008 0.00000 4 Stretch 2 5 1.14008 0.00000 - 5 Bend 1 2 3 116.70219 0.00000 - 6 Bend 1 2 4 116.70219 0.00000 - 7 Bend 1 2 5 116.70219 0.00000 - 8 Bend 3 2 4 101.36875 0.00000 - 9 Bend 3 2 5 101.36875 0.00000 - 10 Bend 4 2 5 101.36875 0.00000 + 5 Bend 1 2 3 116.70211 0.00000 + 6 Bend 1 2 4 116.70211 0.00000 + 7 Bend 1 2 5 116.70211 0.00000 + 8 Bend 3 2 4 101.36885 0.00000 + 9 Bend 3 2 5 101.36885 0.00000 + 10 Bend 4 2 5 101.36885 0.00000 @@ -5916,11 +6173,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 0.82620146 - 2 c 6.0000 0.00000000 0.00000000 -0.51081487 - 3 h 1.0000 0.72018405 0.72018405 -1.02311275 - 4 h 1.0000 -0.98378970 0.26360566 -1.02311275 - 5 h 1.0000 0.26360566 -0.98378970 -1.02311275 + 1 o 8.0000 0.00000000 0.00000000 -0.82620126 + 2 c 6.0000 0.00000000 0.00000000 0.51081660 + 3 h 1.0000 0.72018329 0.72018329 1.02311211 + 4 h 1.0000 0.26360538 -0.98378867 1.02311211 + 5 h 1.0000 -0.98378867 0.26360538 1.02311211 Atomic Mass ----------- @@ -5930,13 +6187,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.2682471136 + Effective nuclear repulsion energy (a.u.) 34.2682447694 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.8983459434 + 0.0000000000 0.0000000000 -0.8983269500 Symmetry information -------------------- @@ -5967,22 +6224,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 2 3 1.14008 -0.00001 3 Stretch 2 4 1.14008 -0.00001 4 Stretch 2 5 1.14008 -0.00001 - 5 Bend 1 2 3 116.70219 0.00230 - 6 Bend 1 2 4 116.70219 0.00230 - 7 Bend 1 2 5 116.70219 0.00230 - 8 Bend 3 2 4 101.36875 -0.00282 - 9 Bend 3 2 5 101.36875 -0.00282 - 10 Bend 4 2 5 101.36875 -0.00282 + 5 Bend 1 2 3 116.70211 0.00229 + 6 Bend 1 2 4 116.70211 0.00229 + 7 Bend 1 2 5 116.70211 0.00229 + 8 Bend 3 2 4 101.36885 -0.00282 + 9 Bend 3 2 5 101.36885 -0.00282 + 10 Bend 4 2 5 101.36885 -0.00282 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 c | 1 o | 2.52659 | 1.33702 - 3 h | 2 c | 2.15444 | 1.14008 - 4 h | 2 c | 2.15444 | 1.14008 - 5 h | 2 c | 2.15444 | 1.14008 + 2 c | 1 o | 2.52660 | 1.33702 + 3 h | 2 c | 2.15443 | 1.14008 + 4 h | 2 c | 2.15443 | 1.14008 + 5 h | 2 c | 2.15443 | 1.14008 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== @@ -6007,7 +6264,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 3.3s wall: 4.4s + Task times cpu: 2.9s wall: 4.0s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -6018,10 +6275,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2395 2395 6.92e+04 7005 1.92e+04 0 0 2566 +calls: 2395 2395 6.73e+04 6993 1.87e+04 0 0 2597 number of processes/call 1.20e+00 1.53e+00 1.18e+00 0.00e+00 0.00e+00 -bytes total: 4.53e+07 1.23e+07 2.12e+07 0.00e+00 0.00e+00 2.05e+04 -bytes remote: 1.39e+07 2.41e+06 7.29e+06 0.00e+00 0.00e+00 0.00e+00 +bytes total: 4.45e+07 1.23e+07 2.06e+07 0.00e+00 0.00e+00 2.08e+04 +bytes remote: 1.38e+07 2.40e+06 7.28e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 272352 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -6031,7 +6288,7 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 29 52 + maximum number of blocks 29 51 current total bytes 0 0 maximum total bytes 1759976 32696584 maximum total K-bytes 1760 32697 @@ -6063,17 +6320,18 @@ MA usage statistics: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, - D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, - M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, - Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, - M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. H. van Lenthe, A. Wong, Z. Zhang. + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z.Zhang. - Total times cpu: 10.7s wall: 15.7s + Total times cpu: 9.5s wall: 14.4s diff --git a/QA/tests/dft_mpw1k/dft_mpw1k.out b/QA/tests/dft_mpw1k/dft_mpw1k.out index b23a29e7c9..c0f880d6aa 100644 --- a/QA/tests/dft_mpw1k/dft_mpw1k.out +++ b/QA/tests/dft_mpw1k/dft_mpw1k.out @@ -1,3 +1,4 @@ +All connections between all procs tested: SUCCESS argument 1 = dft_mpw1k.nw @@ -32,7 +33,7 @@ task dft optimize - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ @@ -40,7 +41,7 @@ task dft optimize Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -65,29 +66,31 @@ task dft optimize Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Mon Oct 25 15:33:35 2010 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 24 14:32:49 2013 - compiled = Mon_Oct_25_14:31:37_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = dft_mpw1k.nw - prefix = dft_mpw1k. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.db - status = startup - nproc = 4 - time left = -1s + compiled = Tue_Sep_24_14:15:10_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 + nwchem branch = Development + nwchem revision = 24582 + ga revision = 10418 + input = dft_mpw1k.nw + prefix = dft_mpw1k. + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.db + status = startup + nproc = 4 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -95,8 +98,8 @@ task dft optimize Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir @@ -126,11 +129,11 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00000000 0.00000000 0.10005184 - 2 H 1.0000 -0.57323762 0.00000000 -0.91281306 - 3 H 1.0000 0.57323762 0.00000000 -0.91281306 - 4 H 1.0000 0.00000000 0.94477639 0.61265754 - 5 H 1.0000 0.00000000 -0.94477639 0.61265754 + 1 C 6.0000 0.00000000 0.00000000 -0.10005184 + 2 H 1.0000 0.57323762 0.00000000 0.91281306 + 3 H 1.0000 -0.57323762 0.00000000 0.91281306 + 4 H 1.0000 0.00000000 0.94477639 -0.61265754 + 5 H 1.0000 0.00000000 -0.94477639 -0.61265754 Atomic Mass ----------- @@ -184,11 +187,11 @@ task dft optimize ------------------- 5 geometry - C 0.00000000 0.00000000 0.10005184 - H -0.57323762 0.00000000 -0.91281306 - H 0.57323762 0.00000000 -0.91281306 - H 0.00000000 0.94477639 0.61265754 - H 0.00000000 -0.94477639 0.61265754 + C 0.00000000 0.00000000 -0.10005184 + H 0.57323762 0.00000000 0.91281306 + H -0.57323762 0.00000000 0.91281306 + H 0.00000000 0.94477639 -0.61265754 + H 0.00000000 -0.94477639 -0.61265754 ============================================================================== internuclear distances @@ -222,8 +225,8 @@ task dft optimize - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: @@ -291,11 +294,11 @@ task dft optimize No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00000000 0.00000000 0.10005184 - 2 H 1.0000 -0.57323762 0.00000000 -0.91281306 - 3 H 1.0000 0.57323762 0.00000000 -0.91281306 - 4 H 1.0000 0.00000000 0.94477639 0.61265754 - 5 H 1.0000 0.00000000 -0.94477639 0.61265754 + 1 C 6.0000 0.00000000 0.00000000 -0.10005184 + 2 H 1.0000 0.57323762 0.00000000 0.91281306 + 3 H 1.0000 -0.57323762 0.00000000 0.91281306 + 4 H 1.0000 0.00000000 0.94477639 -0.61265754 + 5 H 1.0000 0.00000000 -0.94477639 -0.61265754 Atomic Mass ----------- @@ -402,6 +405,24 @@ task dft optimize H cc-pvtz 6 15 3s2p1d + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C cc-pvtz 10 35 4s3p2d1f + H cc-pvtz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 38 + a2 11 + b1 23 + b2 23 + Caching 1-el integrals General Information @@ -514,416 +535,427 @@ task dft optimize Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 28 Max. records in file = 20851 + Max. records in memory = 28 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.330D+04 #integrals = 3.248D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 1 moved= 2 time= 0.0 - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 111204 + Max. records in memory = 7 Max. recs in file = 38726 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 14.46 14459701 - Stack Space remaining (MW): 16.38 16383078 + Heap Space remaining (MW): 11.18 11182901 + Stack Space remaining (MW): 13.11 13106278 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -39.9757212969 -5.32D+01 2.95D-03 2.56D-01 0.8 + d= 0,ls=0.0,diis 1 -39.9757213054 -5.32D+01 2.95D-03 2.56D-01 0.8 2.45D-03 2.05D-01 - d= 0,ls=0.0,diis 2 -40.0265874379 -5.09D-02 1.18D-03 7.41D-02 1.2 + d= 0,ls=0.0,diis 2 -40.0265874277 -5.09D-02 1.18D-03 7.41D-02 1.2 8.83D-04 5.84D-02 - d= 0,ls=0.0,diis 3 -40.0590307888 -3.24D-02 1.36D-04 8.76D-04 1.6 + d= 0,ls=0.0,diis 3 -40.0590307794 -3.24D-02 1.36D-04 8.76D-04 1.5 1.21D-04 7.46D-04 - d= 0,ls=0.0,diis 4 -40.0594552205 -4.24D-04 2.38D-05 1.09D-05 1.9 + d= 0,ls=0.0,diis 4 -40.0594552209 -4.24D-04 2.38D-05 1.09D-05 1.9 1.59D-05 5.54D-06 - d= 0,ls=0.0,diis 5 -40.0594622282 -7.01D-06 6.13D-06 6.87D-07 2.3 + d= 0,ls=0.0,diis 5 -40.0594622286 -7.01D-06 6.13D-06 6.87D-07 2.3 7.12D-06 7.72D-07 - d= 0,ls=0.0,diis 6 -40.0594629063 -6.78D-07 3.06D-06 6.68D-08 2.7 + d= 0,ls=0.0,diis 6 -40.0594629066 -6.78D-07 3.06D-06 6.68D-08 2.7 2.54D-06 4.90D-08 - Total DFT energy = -40.059462906293 - One electron energy = -75.683302259824 - Coulomb energy = 28.949309632533 - Exchange-Corr. energy = -6.554794569764 + Total DFT energy = -40.059462906640 + One electron energy = -75.683302250136 + Coulomb energy = 28.949309621184 + Exchange-Corr. energy = -6.554794568452 Nuclear repulsion energy = 13.229324290764 - Numeric. integr. density = 9.000001809817 + Numeric. integr. density = 9.000001810137 Total iterative time = 2.5s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 0.0 + b2 1.0 1.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.086664D+01 Symmetry=a1 - MO Center= -1.7D-17, 1.6D-17, 1.0D-01, r^2= 2.8D-02 + MO Center= 4.0D-17, -5.5D-17, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.991038 1 C s Vector 2 Occ=1.000000D+00 E=-1.187899D+00 Symmetry=a1 - MO Center= -5.9D-18, 3.5D-18, -2.3D-01, r^2= 8.7D-01 + MO Center= 4.9D-18, -3.0D-18, 2.3D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.418265 1 C s + 2 0.418265 1 C s Vector 3 Occ=1.000000D+00 E=-8.736931D-01 Symmetry=a1 - MO Center= -2.1D-18, -7.9D-18, 1.0D-01, r^2= 1.2D+00 + MO Center= 2.7D-16, -1.9D-15, -1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.239948 1 C pz 10 0.216479 1 C pz - 37 -0.183416 2 H s 52 -0.183416 3 H s - 2 0.172250 1 C s + 37 0.183416 2 H s 52 0.183416 3 H s + 2 -0.172250 1 C s Vector 4 Occ=1.000000D+00 E=-8.168956D-01 Symmetry=b2 - MO Center= -2.6D-17, -1.1D-15, 2.9D-01, r^2= 1.1D+00 + MO Center= -7.2D-17, 2.2D-15, -2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.284764 1 C py 9 0.277618 1 C py - 82 -0.218194 5 H s 67 0.218194 4 H s + 67 0.218194 4 H s 82 -0.218194 5 H s Vector 5 Occ=1.000000D+00 E=-7.406844D-01 Symmetry=b1 - MO Center= 6.9D-16, -1.7D-17, -2.4D-01, r^2= 1.1D+00 + MO Center= 5.1D-17, 1.3D-20, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.362041 1 C px 5 -0.291418 1 C px - 52 -0.232920 3 H s 37 0.232920 2 H s - 11 -0.161016 1 C px + 8 0.362041 1 C px 5 0.291418 1 C px + 37 0.232920 2 H s 52 -0.232920 3 H s + 11 0.161016 1 C px Vector 6 Occ=0.000000D+00 E=-2.000105D-01 Symmetry=a1 - MO Center= -5.9D-14, 6.0D-16, -9.0D-01, r^2= 3.5D+00 + MO Center= 3.9D-17, -1.9D-18, 9.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.360795 1 C s 38 0.987802 2 H s - 53 0.987802 3 H s 13 0.536941 1 C pz - 68 0.425703 4 H s 83 0.425703 5 H s - 2 -0.300171 1 C s 10 0.200931 1 C pz - 23 0.187713 1 C dyy 20 0.169008 1 C dxx + 4 2.360794 1 C s 38 -0.987802 2 H s + 53 -0.987802 3 H s 13 0.536941 1 C pz + 68 -0.425703 4 H s 83 -0.425703 5 H s + 2 0.300171 1 C s 10 0.200931 1 C pz + 23 -0.187713 1 C dyy 20 -0.169008 1 C dxx Vector 7 Occ=0.000000D+00 E=-1.691810D-01 Symmetry=b1 - MO Center= 4.8D-14, -2.1D-17, -6.7D-01, r^2= 2.6D+00 + MO Center= 1.2D-15, -8.4D-17, 6.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.388056 3 H s 38 -1.388056 2 H s - 11 -0.762187 1 C px 52 0.368461 3 H s - 37 -0.368461 2 H s 8 -0.253534 1 C px + 38 1.388056 2 H s 53 -1.388056 3 H s + 11 -0.762187 1 C px 37 0.368461 2 H s + 52 -0.368461 3 H s 8 -0.253534 1 C px 5 -0.221895 1 C px Vector 8 Occ=0.000000D+00 E=-1.068769D-01 Symmetry=a1 - MO Center= 7.2D-15, -1.5D-16, 3.9D-01, r^2= 4.4D+00 + MO Center= -4.9D-15, -3.5D-16, -3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.507505 4 H s 83 -1.507505 5 H s - 4 1.271762 1 C s 13 1.221501 1 C pz - 53 0.673093 3 H s 38 0.673093 2 H s - 10 0.294752 1 C pz 52 0.215642 3 H s - 37 0.215642 2 H s 7 0.195426 1 C pz + 68 1.507504 4 H s 83 1.507504 5 H s + 4 -1.271761 1 C s 13 1.221501 1 C pz + 38 -0.673093 2 H s 53 -0.673093 3 H s + 10 0.294752 1 C pz 37 -0.215642 2 H s + 52 -0.215642 3 H s 7 0.195426 1 C pz - Vector 9 Occ=0.000000D+00 E=-8.720713D-02 Symmetry=b2 - MO Center= 1.7D-16, -2.4D-14, 7.3D-01, r^2= 4.0D+00 + Vector 9 Occ=0.000000D+00 E=-8.720712D-02 Symmetry=b2 + MO Center= 1.2D-16, 6.1D-15, -7.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -1.930257 5 H s 68 1.930257 4 H s + 68 1.930256 4 H s 83 -1.930256 5 H s 12 -1.642752 1 C py 67 0.398788 4 H s 82 -0.398788 5 H s 9 -0.283266 1 C py 6 -0.191942 1 C py - Vector 10 Occ=0.000000D+00 E=-1.060628D-02 Symmetry=b2 - MO Center= -1.8D-16, 5.0D-15, -3.1D-01, r^2= 3.6D+00 + Vector 10 Occ=0.000000D+00 E=-1.060627D-02 Symmetry=b2 + MO Center= 3.2D-16, 2.4D-14, 3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.531988 1 C py 82 -1.320825 5 H s - 67 1.320825 4 H s 24 -0.361442 1 C dyz - 88 -0.179803 5 H py 73 -0.179803 4 H py + 12 1.531988 1 C py 67 -1.320825 4 H s + 82 1.320825 5 H s 24 -0.361442 1 C dyz + 73 0.179803 4 H py 88 0.179803 5 H py - Vector 11 Occ=0.000000D+00 E= 2.006133D-03 Symmetry=a1 - MO Center= -2.1D-15, -4.4D-15, 5.9D-01, r^2= 3.6D+00 + Vector 11 Occ=0.000000D+00 E= 2.006134D-03 Symmetry=a1 + MO Center= 2.3D-15, -2.7D-14, -5.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.700431 1 C pz 52 1.167646 3 H s - 37 1.167646 2 H s 67 -0.747085 4 H s - 82 -0.747085 5 H s 25 -0.293976 1 C dzz - 10 0.283718 1 C pz 23 0.227204 1 C dyy - 4 -0.192394 1 C s + 13 1.700431 1 C pz 37 -1.167646 2 H s + 52 -1.167646 3 H s 67 0.747085 4 H s + 82 0.747085 5 H s 25 0.293976 1 C dzz + 10 0.283718 1 C pz 23 -0.227204 1 C dyy + 4 0.192394 1 C s Vector 12 Occ=0.000000D+00 E= 1.205058D-02 Symmetry=b1 - MO Center= 1.8D-14, -1.1D-16, -2.3D-01, r^2= 4.4D+00 + MO Center= -3.6D-15, -5.0D-16, 2.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.177482 2 H s 53 -1.177482 3 H s - 52 0.958823 3 H s 37 -0.958823 2 H s - 11 -0.807454 1 C px 8 0.509542 1 C px + 38 1.177481 2 H s 53 -1.177481 3 H s + 37 -0.958823 2 H s 52 0.958823 3 H s + 11 0.807454 1 C px 8 -0.509542 1 C px Vector 13 Occ=0.000000D+00 E= 6.235269D-02 Symmetry=a1 - MO Center= -3.0D-15, 8.9D-15, -6.1D-02, r^2= 2.8D+00 + MO Center= 3.9D-15, -4.8D-15, 6.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.286099 1 C s 67 0.963792 4 H s - 82 0.963792 5 H s 25 0.598697 1 C dzz - 13 -0.488580 1 C pz 52 0.467783 3 H s - 37 0.467783 2 H s 38 -0.381648 2 H s - 53 -0.381648 3 H s 23 0.315442 1 C dyy + 4 2.286100 1 C s 67 -0.963792 4 H s + 82 -0.963792 5 H s 25 -0.598698 1 C dzz + 13 -0.488580 1 C pz 37 -0.467783 2 H s + 52 -0.467783 3 H s 38 0.381648 2 H s + 53 0.381648 3 H s 23 -0.315442 1 C dyy - Vector 14 Occ=0.000000D+00 E= 1.580325D-01 Symmetry=a1 - MO Center= 1.1D-14, 2.3D-14, -9.9D-01, r^2= 4.4D+00 + Vector 14 Occ=0.000000D+00 E= 1.580326D-01 Symmetry=a1 + MO Center= 8.2D-15, 7.0D-15, 9.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -8.966364 1 C s 53 2.114927 3 H s - 38 2.114927 2 H s 13 2.083316 1 C pz - 23 1.358816 1 C dyy 20 1.173925 1 C dxx - 3 0.992992 1 C s 25 0.741399 1 C dzz - 68 0.691290 4 H s 83 0.691290 5 H s + 4 8.966362 1 C s 38 -2.114927 2 H s + 53 -2.114927 3 H s 13 2.083317 1 C pz + 23 -1.358816 1 C dyy 20 -1.173925 1 C dxx + 3 -0.992992 1 C s 25 -0.741398 1 C dzz + 68 -0.691290 4 H s 83 -0.691290 5 H s Vector 15 Occ=0.000000D+00 E= 1.816820D-01 Symmetry=b1 - MO Center= -7.6D-15, -7.2D-17, -5.8D-01, r^2= 4.7D+00 + MO Center= 2.8D-15, -2.7D-16, 5.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.950240 3 H s 38 -2.950240 2 H s + 38 2.950240 2 H s 53 -2.950240 3 H s 11 -2.119590 1 C px 8 0.874480 1 C px - 22 0.658566 1 C dxz 31 -0.366563 1 C fxzz - 59 0.298856 3 H pz 44 -0.298856 2 H pz - 37 0.241975 2 H s 52 -0.241975 3 H s + 22 -0.658566 1 C dxz 31 -0.366563 1 C fxzz + 44 -0.298855 2 H pz 59 0.298855 3 H pz + 37 -0.241976 2 H s 52 0.241976 3 H s Vector 16 Occ=0.000000D+00 E= 2.340860D-01 Symmetry=a1 - MO Center= -1.5D-15, 4.6D-15, 6.8D-01, r^2= 4.6D+00 + MO Center= -1.7D-15, -1.2D-15, -6.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.691639 1 C s 68 -2.570513 4 H s - 83 -2.570513 5 H s 13 2.380095 1 C pz + 4 5.691641 1 C s 68 -2.570514 4 H s + 83 -2.570514 5 H s 13 -2.380095 1 C pz 25 -1.181331 1 C dzz 20 -1.140024 1 C dxx - 53 0.675369 3 H s 38 0.675369 2 H s - 3 -0.647943 1 C s 73 0.512158 4 H py + 38 0.675369 2 H s 53 0.675369 3 H s + 3 -0.647944 1 C s 73 0.512158 4 H py - Vector 17 Occ=0.000000D+00 E= 2.496760D-01 Symmetry=b2 - MO Center= -2.3D-17, -1.5D-14, 6.5D-01, r^2= 4.5D+00 + Vector 17 Occ=0.000000D+00 E= 2.496761D-01 Symmetry=b2 + MO Center= 5.0D-18, 1.3D-15, -6.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -3.292048 1 C py 83 -2.932028 5 H s - 68 2.932028 4 H s 24 -1.240198 1 C dyz - 88 -0.534774 5 H py 73 -0.534774 4 H py - 82 -0.490049 5 H s 67 0.490049 4 H s - 89 0.343221 5 H pz 74 -0.343221 4 H pz + 12 3.292048 1 C py 68 -2.932028 4 H s + 83 2.932028 5 H s 24 -1.240198 1 C dyz + 73 0.534774 4 H py 88 0.534774 5 H py + 67 -0.490049 4 H s 82 0.490049 5 H s + 74 -0.343221 4 H pz 89 0.343221 5 H pz Vector 18 Occ=0.000000D+00 E= 2.552072D-01 Symmetry=a2 - MO Center= 2.0D-15, -5.6D-15, 7.7D-02, r^2= 1.8D+00 + MO Center= -3.7D-16, 7.9D-16, -7.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.803463 1 C dxy 87 0.318478 5 H px - 72 -0.318478 4 H px 58 -0.295553 3 H py - 43 0.295553 2 H py + 21 0.803463 1 C dxy 72 0.318478 4 H px + 87 -0.318478 5 H px 43 0.295553 2 H py + 58 -0.295553 3 H py Vector 19 Occ=0.000000D+00 E= 4.543233D-01 Symmetry=a1 - MO Center= -7.5D-16, 5.1D-15, -3.7D-01, r^2= 2.6D+00 + MO Center= -2.9D-15, 1.5D-14, 3.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.646814 1 C s 67 1.289220 4 H s - 82 1.289220 5 H s 37 1.254399 2 H s - 52 1.254399 3 H s 20 1.048914 1 C dxx - 68 0.575032 4 H s 83 0.575032 5 H s - 13 0.483003 1 C pz 53 0.444857 3 H s + 4 5.646814 1 C s 67 -1.289220 4 H s + 82 -1.289220 5 H s 37 -1.254399 2 H s + 52 -1.254399 3 H s 20 -1.048914 1 C dxx + 68 -0.575032 4 H s 83 -0.575032 5 H s + 13 0.483003 1 C pz 38 -0.444857 2 H s Vector 20 Occ=0.000000D+00 E= 5.555701D-01 Symmetry=b2 - MO Center= 1.2D-15, 6.1D-15, -1.5D-01, r^2= 2.6D+00 + MO Center= -2.0D-17, -4.7D-15, 1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.295975 1 C py 82 -1.020014 5 H s - 67 1.020014 4 H s 58 0.649880 3 H py - 43 0.649880 2 H py 9 -0.486778 1 C py + 12 1.295975 1 C py 67 -1.020014 4 H s + 82 1.020014 5 H s 43 -0.649880 2 H py + 58 -0.649880 3 H py 9 0.486778 1 C py 24 -0.472837 1 C dyz 74 0.419560 4 H pz - 89 -0.419560 5 H pz 68 0.403165 4 H s + 89 -0.419560 5 H pz 68 -0.403165 4 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.085408D+01 Symmetry=a1 - MO Center= 5.3D-18, 8.3D-18, 1.0D-01, r^2= 2.8D-02 + MO Center= 2.7D-20, -1.8D-20, -1.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992092 1 C s Vector 2 Occ=1.000000D+00 E=-1.123541D+00 Symmetry=a1 - MO Center= 3.4D-18, -2.7D-18, -2.0D-01, r^2= 9.1D-01 + MO Center= -1.1D-16, -1.2D-15, 2.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.412578 1 C s Vector 3 Occ=1.000000D+00 E=-8.531575D-01 Symmetry=a1 - MO Center= 9.1D-18, -2.6D-17, 7.3D-02, r^2= 1.2D+00 + MO Center= 9.8D-17, 5.4D-15, -7.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.243803 1 C pz 10 -0.216791 1 C pz - 52 0.178889 3 H s 37 0.178889 2 H s + 7 0.243803 1 C pz 10 0.216791 1 C pz + 37 0.178889 2 H s 52 0.178889 3 H s 67 -0.156295 4 H s 82 -0.156295 5 H s Vector 4 Occ=1.000000D+00 E=-8.080803D-01 Symmetry=b2 - MO Center= 8.3D-18, 7.4D-16, 3.0D-01, r^2= 1.1D+00 + MO Center= -1.4D-16, -4.0D-15, -3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280869 1 C py 9 0.246778 1 C py - 82 -0.239038 5 H s 67 0.239038 4 H s + 67 0.239038 4 H s 82 -0.239038 5 H s - Vector 5 Occ=0.000000D+00 E=-4.683723D-01 Symmetry=b1 - MO Center= 2.7D-15, -9.4D-18, -2.9D-01, r^2= 1.3D+00 + Vector 5 Occ=0.000000D+00 E=-4.683724D-01 Symmetry=b1 + MO Center= -3.0D-16, 1.3D-19, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.272539 1 C px 5 0.252395 1 C px - 37 -0.252121 2 H s 52 0.252121 3 H s - 11 0.220112 1 C px 38 -0.170189 2 H s - 53 0.170189 3 H s + 37 0.252121 2 H s 52 -0.252121 3 H s + 11 0.220112 1 C px 38 0.170189 2 H s + 53 -0.170189 3 H s Vector 6 Occ=0.000000D+00 E=-1.839765D-01 Symmetry=a1 - MO Center= 1.4D-16, -1.2D-16, -9.3D-01, r^2= 3.7D+00 + MO Center= -1.5D-14, -1.4D-15, 9.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.539197 1 C s 38 -1.034199 2 H s - 53 -1.034199 3 H s 13 -0.549982 1 C pz + 4 2.539195 1 C s 38 -1.034199 2 H s + 53 -1.034199 3 H s 13 0.549982 1 C pz 68 -0.469301 4 H s 83 -0.469301 5 H s 2 0.292473 1 C s 20 -0.202208 1 C dxx - 23 -0.188081 1 C dyy 10 -0.184979 1 C pz + 23 -0.188081 1 C dyy 10 0.184979 1 C pz - Vector 7 Occ=0.000000D+00 E=-1.128290D-01 Symmetry=b1 - MO Center= -8.1D-15, 2.9D-17, -6.4D-01, r^2= 3.1D+00 + Vector 7 Occ=0.000000D+00 E=-1.128289D-01 Symmetry=b1 + MO Center= 1.1D-14, 2.2D-16, 6.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.674289 3 H s 38 1.674289 2 H s - 11 0.979161 1 C px 52 -0.302385 3 H s - 37 0.302385 2 H s 5 0.209163 1 C px - 8 0.151011 1 C px + 38 1.674288 2 H s 53 -1.674288 3 H s + 11 -0.979161 1 C px 37 0.302385 2 H s + 52 -0.302385 3 H s 5 -0.209163 1 C px + 8 -0.151011 1 C px Vector 8 Occ=0.000000D+00 E=-1.015497D-01 Symmetry=a1 - MO Center= 9.9D-15, 3.6D-16, 3.7D-01, r^2= 4.5D+00 + MO Center= 4.3D-15, -1.7D-17, -3.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.528381 4 H s 83 1.528381 5 H s - 13 -1.248863 1 C pz 4 -1.241292 1 C s - 53 -0.698237 3 H s 38 -0.698237 2 H s - 10 -0.293189 1 C pz 52 -0.217823 3 H s - 37 -0.217823 2 H s 7 -0.193951 1 C pz + 13 1.248863 1 C pz 4 -1.241291 1 C s + 38 -0.698237 2 H s 53 -0.698237 3 H s + 10 0.293189 1 C pz 37 -0.217824 2 H s + 52 -0.217824 3 H s 7 0.193951 1 C pz - Vector 9 Occ=0.000000D+00 E=-8.315178D-02 Symmetry=b2 - MO Center= -1.4D-16, 6.2D-15, 7.6D-01, r^2= 4.1D+00 + Vector 9 Occ=0.000000D+00 E=-8.315176D-02 Symmetry=b2 + MO Center= -2.0D-18, 3.6D-15, -7.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.959714 4 H s 83 -1.959714 5 H s - 12 -1.634178 1 C py 82 -0.353159 5 H s - 67 0.353159 4 H s 9 -0.268705 1 C py + 68 1.959713 4 H s 83 -1.959713 5 H s + 12 -1.634178 1 C py 67 0.353159 4 H s + 82 -0.353159 5 H s 9 -0.268705 1 C py 6 -0.198295 1 C py - Vector 10 Occ=0.000000D+00 E=-4.415522D-03 Symmetry=b2 - MO Center= -2.6D-16, 3.0D-14, -3.2D-01, r^2= 3.6D+00 + Vector 10 Occ=0.000000D+00 E=-4.415520D-03 Symmetry=b2 + MO Center= -4.7D-19, -1.9D-15, 3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.576402 1 C py 82 1.329797 5 H s - 67 -1.329797 4 H s 24 0.344195 1 C dyz - 88 0.177369 5 H py 73 0.177369 4 H py + 12 1.576402 1 C py 67 -1.329797 4 H s + 82 1.329797 5 H s 24 -0.344195 1 C dyz + 73 0.177369 4 H py 88 0.177369 5 H py - Vector 11 Occ=0.000000D+00 E= 5.091759D-03 Symmetry=a1 - MO Center= 5.8D-15, -3.4D-14, 6.6D-01, r^2= 3.5D+00 + Vector 11 Occ=0.000000D+00 E= 5.091760D-03 Symmetry=a1 + MO Center= -5.7D-16, -5.0D-16, -6.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.769682 1 C pz 37 -1.173846 2 H s + 13 1.769682 1 C pz 37 -1.173846 2 H s 52 -1.173846 3 H s 67 0.777211 4 H s 82 0.777211 5 H s 25 0.306705 1 C dzz - 10 -0.287743 1 C pz 4 0.281359 1 C s + 10 0.287743 1 C pz 4 0.281359 1 C s 23 -0.255015 1 C dyy - Vector 12 Occ=0.000000D+00 E= 4.222278D-02 Symmetry=b1 - MO Center= -7.0D-17, -1.7D-19, -3.0D-01, r^2= 4.3D+00 + Vector 12 Occ=0.000000D+00 E= 4.222279D-02 Symmetry=b1 + MO Center= 5.7D-15, -4.0D-19, 3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.242041 2 H s 53 -1.242041 3 H s 37 -1.038853 2 H s 52 1.038853 3 H s - 11 -0.770269 1 C px 8 0.560209 1 C px + 11 0.770269 1 C px 8 -0.560209 1 C px Vector 13 Occ=0.000000D+00 E= 9.349566D-02 Symmetry=a1 - MO Center= -2.2D-15, 5.9D-15, -9.3D-02, r^2= 2.9D+00 + MO Center= 2.6D-15, -3.9D-15, 9.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.523645 1 C s 67 -1.015616 4 H s + 4 2.523646 1 C s 67 -1.015616 4 H s 82 -1.015616 5 H s 25 -0.607414 1 C dzz - 13 0.582720 1 C pz 52 -0.538150 3 H s - 37 -0.538150 2 H s 53 0.447009 3 H s - 38 0.447009 2 H s 83 -0.310308 5 H s + 13 -0.582719 1 C pz 37 -0.538150 2 H s + 52 -0.538150 3 H s 38 0.447009 2 H s + 53 0.447009 3 H s 68 -0.310308 4 H s Vector 14 Occ=0.000000D+00 E= 1.774775D-01 Symmetry=a1 - MO Center= 2.1D-13, 7.7D-15, -9.7D-01, r^2= 4.4D+00 + MO Center= -3.5D-14, -1.9D-14, 9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -9.349441 1 C s 53 2.106025 3 H s - 38 2.106025 2 H s 13 2.048808 1 C pz - 23 1.411253 1 C dyy 20 1.254255 1 C dxx - 3 1.031000 1 C s 25 0.790099 1 C dzz - 68 0.727211 4 H s 83 0.727211 5 H s + 4 9.349439 1 C s 38 -2.106026 2 H s + 53 -2.106026 3 H s 13 2.048808 1 C pz + 23 -1.411253 1 C dyy 20 -1.254254 1 C dxx + 3 -1.031000 1 C s 25 -0.790098 1 C dzz + 68 -0.727210 4 H s 83 -0.727210 5 H s Vector 15 Occ=0.000000D+00 E= 2.249471D-01 Symmetry=b1 - MO Center= -2.1D-13, 4.0D-18, -4.9D-01, r^2= 4.3D+00 + MO Center= 3.8D-14, 2.7D-18, 4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.798590 2 H s 53 -2.798590 3 H s - 11 2.097384 1 C px 8 -0.932426 1 C px - 22 -0.757717 1 C dxz 31 0.388785 1 C fxzz - 44 0.349680 2 H pz 59 -0.349680 3 H pz - 42 0.213030 2 H px 57 0.213030 3 H px + 11 -2.097384 1 C px 8 0.932426 1 C px + 22 -0.757717 1 C dxz 31 -0.388785 1 C fxzz + 44 -0.349680 2 H pz 59 0.349680 3 H pz + 42 -0.213030 2 H px 57 -0.213030 3 H px Vector 16 Occ=0.000000D+00 E= 2.407076D-01 Symmetry=a1 - MO Center= 8.3D-16, -5.1D-15, 6.9D-01, r^2= 4.5D+00 + MO Center= 7.4D-16, -8.6D-13, -6.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.578116 1 C s 83 2.543519 5 H s - 68 2.543519 4 H s 13 -2.356979 1 C pz - 25 1.191637 1 C dzz 20 1.122364 1 C dxx - 53 -0.659535 3 H s 38 -0.659535 2 H s - 3 0.646033 1 C s 73 -0.516892 4 H py + 4 5.578118 1 C s 68 -2.543519 4 H s + 83 -2.543519 5 H s 13 -2.356979 1 C pz + 25 -1.191637 1 C dzz 20 -1.122364 1 C dxx + 38 0.659535 2 H s 53 0.659535 3 H s + 3 -0.646034 1 C s 73 0.516892 4 H py Vector 17 Occ=0.000000D+00 E= 2.540840D-01 Symmetry=b2 - MO Center= 2.8D-16, -2.7D-15, 6.3D-01, r^2= 4.4D+00 + MO Center= 1.3D-17, 8.9D-13, -6.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -3.297782 1 C py 83 -2.920530 5 H s - 68 2.920530 4 H s 24 -1.248942 1 C dyz - 88 -0.543725 5 H py 73 -0.543725 4 H py - 82 -0.513118 5 H s 67 0.513118 4 H s - 89 0.350042 5 H pz 74 -0.350042 4 H pz + 12 3.297782 1 C py 68 -2.920530 4 H s + 83 2.920530 5 H s 24 -1.248942 1 C dyz + 73 0.543725 4 H py 88 0.543725 5 H py + 67 -0.513118 4 H s 82 0.513118 5 H s + 74 -0.350042 4 H pz 89 0.350042 5 H pz Vector 18 Occ=0.000000D+00 E= 2.881169D-01 Symmetry=a2 - MO Center= -1.6D-16, 4.0D-17, 1.3D-01, r^2= 1.9D+00 + MO Center= 1.4D-16, -1.1D-16, -1.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.716133 1 C dxy 72 -0.370274 4 H px - 87 0.370274 5 H px 58 -0.286230 3 H py - 43 0.286230 2 H py + 21 0.716133 1 C dxy 72 0.370274 4 H px + 87 -0.370274 5 H px 43 0.286230 2 H py + 58 -0.286230 3 H py Vector 19 Occ=0.000000D+00 E= 4.877670D-01 Symmetry=a1 - MO Center= -8.6D-15, 6.4D-15, -4.2D-01, r^2= 2.4D+00 + MO Center= -1.4D-15, 5.9D-17, 4.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.125604 1 C s 52 -1.218771 3 H s - 37 -1.218771 2 H s 82 -1.214003 5 H s - 67 -1.214003 4 H s 20 -0.978494 1 C dxx + 4 5.125605 1 C s 37 -1.218771 2 H s + 52 -1.218771 3 H s 67 -1.214003 4 H s + 82 -1.214003 5 H s 20 -0.978494 1 C dxx 68 -0.566776 4 H s 83 -0.566776 5 H s - 42 0.419123 2 H px 57 -0.419123 3 H px + 42 -0.419123 2 H px 57 0.419123 3 H px Vector 20 Occ=0.000000D+00 E= 5.613424D-01 Symmetry=b2 - MO Center= 5.8D-16, 3.3D-15, -1.2D-01, r^2= 2.5D+00 + MO Center= 6.4D-17, 1.3D-15, 1.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.140699 1 C py 67 -0.900324 4 H s - 82 0.900324 5 H s 58 -0.632482 3 H py - 43 -0.632482 2 H py 74 -0.452118 4 H pz - 89 0.452118 5 H pz 9 0.444502 1 C py - 24 0.409764 1 C dyz 88 0.354469 5 H py + 82 0.900324 5 H s 43 -0.632482 2 H py + 58 -0.632482 3 H py 74 0.452118 4 H pz + 89 -0.452118 5 H pz 9 0.444502 1 C py + 24 -0.409764 1 C dyz 68 -0.354303 4 H s alpha - beta orbital overlaps @@ -987,7 +1019,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.07020931 + x = 0.00000000 y = 0.00000000 z = -0.07020931 moments of inertia (a.u.) ------------------ @@ -1004,7 +1036,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.563037 -0.037219 -0.525818 0.000000 + 1 0 0 1 0.563037 0.037219 0.525818 0.000000 2 2 0 0 -4.245465 -4.419378 -2.173000 2.346913 2 1 1 0 0.000000 0.000000 0.000000 0.000000 @@ -1014,7 +1046,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -2.360789 -6.179739 -5.027349 8.846298 - Parallel integral file used 77 records with 0 large values + Parallel integral file used 76 records with 0 large values @@ -1036,24 +1068,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C 0.000000 0.000000 0.189071 0.000000 0.000000 -0.011527 - 2 H -1.083262 0.000000 -1.724967 -0.000062 0.000000 0.006324 - 3 H 1.083262 0.000000 -1.724967 0.000062 0.000000 0.006324 - 4 H 0.000000 1.785368 1.157755 0.000000 -0.002486 -0.000561 - 5 H 0.000000 -1.785368 1.157755 0.000000 0.002486 -0.000561 + 1 C 0.000000 0.000000 -0.189071 0.000000 0.000000 0.011527 + 2 H 1.083262 0.000000 1.724967 0.000062 0.000000 -0.006324 + 3 H -1.083262 0.000000 1.724967 -0.000062 0.000000 -0.006324 + 4 H 0.000000 1.785368 -1.157755 0.000000 -0.002486 0.000561 + 5 H 0.000000 -1.785368 -1.157755 0.000000 0.002486 0.000561 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.82 | + | CPU | 0.00 | 0.81 | ---------------------------------------- | WALL | 0.00 | 0.83 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.05946291 0.0D+00 0.00547 0.00293 0.00000 0.00000 4.2 - ok ok +@ 0 -40.05946291 0.0D+00 0.00547 0.00293 0.00000 0.00000 5.6 + @@ -1083,6 +1115,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C cc-pvtz 10 35 4s3p2d1f + H cc-pvtz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 38 + a2 11 + b1 23 + b2 23 + Caching 1-el integrals General Information @@ -1183,414 +1233,425 @@ ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) 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/dft_mpw1k.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 28 Max. records in file = 20851 + Max. records in memory = 28 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.330D+04 #integrals = 3.247D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 2 time= 0.0 +File balance: exchanges= 2 moved= 3 time= 0.0 - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 111204 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 14.46 14459701 - Stack Space remaining (MW): 16.38 16383078 + Heap Space remaining (MW): 11.18 11182901 + Stack Space remaining (MW): 13.11 13106278 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -40.0596269911 -5.32D+01 1.18D-04 3.52D-04 4.8 + d= 0,ls=0.0,diis 1 -40.0596269914 -5.32D+01 1.18D-04 3.52D-04 4.7 6.36D-05 1.48D-04 - d= 0,ls=0.0,diis 2 -40.0597720608 -1.45D-04 4.49D-05 2.05D-05 5.1 + d= 0,ls=0.0,diis 2 -40.0597720611 -1.45D-04 4.49D-05 2.05D-05 5.0 1.55D-05 7.55D-06 - d= 0,ls=0.0,diis 3 -40.0597827930 -1.07D-05 9.43D-06 4.46D-06 5.5 + d= 0,ls=0.0,diis 3 -40.0597827932 -1.07D-05 9.43D-06 4.46D-06 5.3 9.73D-06 6.16D-06 - d= 0,ls=0.0,diis 4 -40.0597857713 -2.98D-06 7.76D-06 2.27D-07 5.9 + d= 0,ls=0.0,diis 4 -40.0597857716 -2.98D-06 7.76D-06 2.27D-07 5.7 3.47D-06 1.19D-07 - d= 0,ls=0.0,diis 5 -40.0597860857 -3.14D-07 1.35D-06 7.94D-09 6.3 + d= 0,ls=0.0,diis 5 -40.0597860860 -3.14D-07 1.35D-06 7.94D-09 6.0 1.15D-06 1.13D-08 - Total DFT energy = -40.059786085742 - One electron energy = -75.571268951791 - Coulomb energy = 28.891131221964 - Exchange-Corr. energy = -6.548219253457 - Nuclear repulsion energy = 13.168570897543 + Total DFT energy = -40.059786086001 + One electron energy = -75.571268977571 + Coulomb energy = 28.891131235078 + Exchange-Corr. energy = -6.548219255372 + Nuclear repulsion energy = 13.168570911864 - Numeric. integr. density = 9.000000840445 + Numeric. integr. density = 9.000000840549 - Total iterative time = 2.1s + Total iterative time = 2.0s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 0.0 + b2 1.0 1.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.086836D+01 Symmetry=a1 - MO Center= -1.4D-20, 2.1D-20, 1.1D-01, r^2= 2.8D-02 + MO Center= -1.7D-17, -1.6D-17, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.990873 1 C s Vector 2 Occ=1.000000D+00 E=-1.186471D+00 Symmetry=a1 - MO Center= -8.7D-18, -3.6D-17, -2.4D-01, r^2= 8.7D-01 + MO Center= -1.4D-15, 2.6D-15, 2.4D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.416378 1 C s + 2 0.416378 1 C s Vector 3 Occ=1.000000D+00 E=-8.749323D-01 Symmetry=a1 - MO Center= 4.4D-18, 5.9D-18, 1.0D-01, r^2= 1.2D+00 + MO Center= -3.0D-17, -6.4D-15, -1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.236638 1 C pz 10 0.214419 1 C pz - 37 -0.184143 2 H s 52 -0.184143 3 H s - 2 0.177937 1 C s + 37 0.184143 2 H s 52 0.184143 3 H s + 2 -0.177937 1 C s Vector 4 Occ=1.000000D+00 E=-8.161113D-01 Symmetry=b2 - MO Center= -3.8D-18, 3.5D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= 1.2D-19, 4.1D-15, -3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.284498 1 C py 9 -0.277748 1 C py - 82 0.218096 5 H s 67 -0.218096 4 H s + 6 0.284498 1 C py 9 0.277748 1 C py + 67 0.218096 4 H s 82 -0.218096 5 H s Vector 5 Occ=1.000000D+00 E=-7.321030D-01 Symmetry=b1 - MO Center= -9.4D-16, -6.8D-18, -2.2D-01, r^2= 1.1D+00 + MO Center= 1.5D-15, 4.3D-17, 2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.370671 1 C px 5 0.294176 1 C px - 52 0.227805 3 H s 37 -0.227805 2 H s + 37 0.227805 2 H s 52 -0.227805 3 H s 11 0.167394 1 C px Vector 6 Occ=0.000000D+00 E=-2.040753D-01 Symmetry=a1 - MO Center= -2.1D-16, -8.6D-16, -9.0D-01, r^2= 3.4D+00 + MO Center= 1.4D-16, 1.8D-17, 9.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.270093 1 C s 38 0.958927 2 H s - 53 0.958927 3 H s 13 0.545206 1 C pz - 83 0.402060 5 H s 68 0.402060 4 H s - 2 -0.299570 1 C s 10 0.208668 1 C pz - 23 0.179937 1 C dyy 20 0.160624 1 C dxx + 4 2.270093 1 C s 38 -0.958927 2 H s + 53 -0.958927 3 H s 13 0.545206 1 C pz + 68 -0.402060 4 H s 83 -0.402060 5 H s + 2 0.299570 1 C s 10 0.208668 1 C pz + 23 -0.179937 1 C dyy 20 -0.160624 1 C dxx Vector 7 Occ=0.000000D+00 E=-1.697730D-01 Symmetry=b1 - MO Center= 6.7D-16, 1.3D-18, -6.8D-01, r^2= 2.6D+00 + MO Center= -3.0D-16, 1.5D-18, 6.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.405830 3 H s 38 1.405830 2 H s - 11 0.738560 1 C px 52 -0.365434 3 H s - 37 0.365434 2 H s 8 0.247874 1 C px - 5 0.219529 1 C px + 38 1.405830 2 H s 53 -1.405830 3 H s + 11 -0.738560 1 C px 37 0.365434 2 H s + 52 -0.365434 3 H s 8 -0.247874 1 C px + 5 -0.219529 1 C px Vector 8 Occ=0.000000D+00 E=-1.087699D-01 Symmetry=a1 - MO Center= -2.0D-16, -2.8D-15, 4.1D-01, r^2= 4.4D+00 + MO Center= -2.0D-16, 5.8D-16, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -1.493647 5 H s 68 -1.493647 4 H s - 4 1.311298 1 C s 13 1.197846 1 C pz - 38 0.626600 2 H s 53 0.626600 3 H s - 10 0.287056 1 C pz 37 0.218830 2 H s - 52 0.218830 3 H s 7 0.195006 1 C pz + 68 1.493647 4 H s 83 1.493647 5 H s + 4 -1.311298 1 C s 13 1.197846 1 C pz + 38 -0.626600 2 H s 53 -0.626600 3 H s + 10 0.287056 1 C pz 37 -0.218830 2 H s + 52 -0.218830 3 H s 7 0.195006 1 C pz Vector 9 Occ=0.000000D+00 E=-8.770117D-02 Symmetry=b2 - MO Center= -7.6D-20, 3.9D-16, 7.4D-01, r^2= 4.0D+00 + MO Center= 1.5D-18, 1.2D-15, -7.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.919015 4 H s 83 1.919015 5 H s - 12 1.641926 1 C py 67 -0.399556 4 H s - 82 0.399556 5 H s 9 0.280522 1 C py - 6 0.192418 1 C py + 68 1.919015 4 H s 83 -1.919015 5 H s + 12 -1.641926 1 C py 67 0.399556 4 H s + 82 -0.399556 5 H s 9 -0.280522 1 C py + 6 -0.192418 1 C py Vector 10 Occ=0.000000D+00 E=-1.085012D-02 Symmetry=b2 - MO Center= -2.1D-17, 1.3D-14, -3.1D-01, r^2= 3.6D+00 + MO Center= 4.3D-18, 1.0D-16, 3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.519419 1 C py 82 1.312784 5 H s - 67 -1.312784 4 H s 24 0.360715 1 C dyz - 88 0.180382 5 H py 73 0.180382 4 H py + 12 1.519419 1 C py 67 -1.312784 4 H s + 82 1.312784 5 H s 24 -0.360714 1 C dyz + 73 0.180382 4 H py 88 0.180382 5 H py - Vector 11 Occ=0.000000D+00 E=-2.309479D-04 Symmetry=a1 - MO Center= -1.4D-16, -1.9D-14, 4.9D-01, r^2= 3.8D+00 + Vector 11 Occ=0.000000D+00 E=-2.309476D-04 Symmetry=a1 + MO Center= -3.5D-16, 5.1D-15, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.593836 1 C pz 52 1.163562 3 H s - 37 1.163562 2 H s 67 -0.681061 4 H s - 82 -0.681061 5 H s 10 0.256074 1 C pz - 25 -0.255824 1 C dzz 4 -0.247150 1 C s - 23 0.232369 1 C dyy 38 -0.166282 2 H s + 13 1.593836 1 C pz 37 -1.163562 2 H s + 52 -1.163562 3 H s 67 0.681061 4 H s + 82 0.681061 5 H s 10 0.256074 1 C pz + 25 0.255824 1 C dzz 4 0.247150 1 C s + 23 -0.232369 1 C dyy 38 0.166282 2 H s Vector 12 Occ=0.000000D+00 E= 1.545737D-02 Symmetry=b1 - MO Center= -4.4D-16, -5.9D-20, -2.3D-01, r^2= 4.3D+00 + MO Center= 2.7D-15, -6.8D-16, 2.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.184640 2 H s 53 -1.184640 3 H s - 52 0.944106 3 H s 37 -0.944106 2 H s - 11 -0.817273 1 C px 8 0.543054 1 C px + 37 -0.944106 2 H s 52 0.944106 3 H s + 11 0.817273 1 C px 8 -0.543054 1 C px Vector 13 Occ=0.000000D+00 E= 5.650429D-02 Symmetry=a1 - MO Center= 2.4D-15, 8.6D-15, 2.2D-02, r^2= 2.9D+00 + MO Center= -3.7D-15, 2.1D-15, -2.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.139102 1 C s 67 -1.003426 4 H s - 82 -1.003426 5 H s 13 0.644064 1 C pz + 82 -1.003426 5 H s 13 -0.644064 1 C pz 25 -0.620868 1 C dzz 38 0.426700 2 H s 53 0.426700 3 H s 37 -0.375676 2 H s 52 -0.375676 3 H s 23 -0.285776 1 C dyy Vector 14 Occ=0.000000D+00 E= 1.550509D-01 Symmetry=a1 - MO Center= -7.6D-17, 3.0D-15, -9.8D-01, r^2= 4.4D+00 + MO Center= -1.4D-16, -1.0D-15, 9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -8.836713 1 C s 13 2.103348 1 C pz - 53 2.070336 3 H s 38 2.070336 2 H s - 23 1.353590 1 C dyy 20 1.176155 1 C dxx - 3 0.991071 1 C s 25 0.730457 1 C dzz - 83 0.669169 5 H s 68 0.669169 4 H s + 4 8.836713 1 C s 13 2.103348 1 C pz + 38 -2.070336 2 H s 53 -2.070336 3 H s + 23 -1.353590 1 C dyy 20 -1.176155 1 C dxx + 3 -0.991071 1 C s 25 -0.730457 1 C dzz + 68 -0.669169 4 H s 83 -0.669169 5 H s Vector 15 Occ=0.000000D+00 E= 1.814185D-01 Symmetry=b1 - MO Center= 4.8D-15, -7.7D-18, -5.9D-01, r^2= 4.7D+00 + MO Center= 1.6D-14, 1.3D-15, 5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.983107 3 H s 38 2.983107 2 H s - 11 2.075200 1 C px 8 -0.903986 1 C px - 22 -0.612379 1 C dxz 31 0.362182 1 C fxzz + 38 2.983107 2 H s 53 -2.983107 3 H s + 11 -2.075200 1 C px 8 0.903986 1 C px + 22 -0.612379 1 C dxz 31 -0.362182 1 C fxzz 37 -0.293184 2 H s 52 0.293184 3 H s - 59 -0.281663 3 H pz 44 0.281663 2 H pz + 44 -0.281663 2 H pz 59 0.281663 3 H pz Vector 16 Occ=0.000000D+00 E= 2.324691D-01 Symmetry=a1 - MO Center= -1.6D-16, -5.3D-14, 7.0D-01, r^2= 4.7D+00 + MO Center= -1.0D-14, -2.1D-15, -7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.798727 1 C s 83 -2.564826 5 H s - 68 -2.564826 4 H s 13 2.333691 1 C pz + 4 5.798727 1 C s 68 -2.564826 4 H s + 83 -2.564826 5 H s 13 -2.333691 1 C pz 25 -1.201064 1 C dzz 20 -1.148162 1 C dxx 3 -0.665382 1 C s 38 0.634362 2 H s - 53 0.634362 3 H s 88 -0.508714 5 H py + 53 0.634362 3 H s 73 0.508714 4 H py Vector 17 Occ=0.000000D+00 E= 2.492610D-01 Symmetry=b2 - MO Center= -3.8D-15, 5.6D-14, 6.6D-01, r^2= 4.5D+00 + MO Center= 1.4D-14, 1.4D-15, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.287390 1 C py 68 -2.920494 4 H s - 83 2.920494 5 H s 24 1.234469 1 C dyz + 12 3.287391 1 C py 68 -2.920494 4 H s + 83 2.920494 5 H s 24 -1.234469 1 C dyz 73 0.533272 4 H py 88 0.533272 5 H py - 82 0.474067 5 H s 67 -0.474067 4 H s - 74 0.335006 4 H pz 89 -0.335006 5 H pz + 67 -0.474067 4 H s 82 0.474067 5 H s + 74 -0.335006 4 H pz 89 0.335006 5 H pz Vector 18 Occ=0.000000D+00 E= 2.568818D-01 Symmetry=a2 - MO Center= 3.6D-15, 3.7D-17, 9.4D-02, r^2= 1.8D+00 + MO Center= -1.4D-14, -7.2D-16, -9.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.815908 1 C dxy 72 0.319831 4 H px - 87 -0.319831 5 H px 43 -0.292031 2 H py - 58 0.292031 3 H py + 87 -0.319831 5 H px 43 0.292031 2 H py + 58 -0.292031 3 H py Vector 19 Occ=0.000000D+00 E= 4.639224D-01 Symmetry=a1 - MO Center= -2.7D-15, 6.3D-15, -3.6D-01, r^2= 2.5D+00 + MO Center= -3.9D-15, -2.9D-15, 3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.460284 1 C s 67 1.278601 4 H s - 82 1.278601 5 H s 52 1.226529 3 H s - 37 1.226529 2 H s 20 1.066045 1 C dxx - 68 0.565500 4 H s 83 0.565500 5 H s + 4 5.460284 1 C s 67 -1.278601 4 H s + 82 -1.278601 5 H s 37 -1.226529 2 H s + 52 -1.226529 3 H s 20 -1.066045 1 C dxx + 68 -0.565500 4 H s 83 -0.565500 5 H s 13 0.442460 1 C pz 42 -0.404926 2 H px Vector 20 Occ=0.000000D+00 E= 5.487611D-01 Symmetry=b2 - MO Center= -2.7D-17, -5.5D-15, -1.7D-01, r^2= 2.6D+00 + MO Center= 4.1D-18, -1.4D-15, 1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.344061 1 C py 82 1.036066 5 H s - 67 -1.036066 4 H s 43 -0.649566 2 H py + 12 1.344061 1 C py 67 -1.036066 4 H s + 82 1.036066 5 H s 43 -0.649566 2 H py 58 -0.649566 3 H py 9 0.481716 1 C py - 24 0.470590 1 C dyz 68 -0.421746 4 H s - 83 0.421746 5 H s 89 0.405754 5 H pz + 24 -0.470590 1 C dyz 68 -0.421746 4 H s + 83 0.421746 5 H s 74 0.405754 4 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.085546D+01 Symmetry=a1 - MO Center= -1.3D-17, 4.0D-17, 1.1D-01, r^2= 2.8D-02 + MO Center= -1.0D-17, 1.2D-17, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.991964 1 C s Vector 2 Occ=1.000000D+00 E=-1.122892D+00 Symmetry=a1 - MO Center= 2.1D-16, -3.8D-17, -2.1D-01, r^2= 9.1D-01 + MO Center= 1.0D-17, -1.2D-18, 2.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.408982 1 C s Vector 3 Occ=1.000000D+00 E=-8.549109D-01 Symmetry=a1 - MO Center= -6.1D-18, -1.4D-17, 7.9D-02, r^2= 1.2D+00 + MO Center= 2.6D-16, -7.8D-15, -7.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.239743 1 C pz 10 -0.213493 1 C pz - 52 0.179775 3 H s 37 0.179775 2 H s + 7 0.239743 1 C pz 10 0.213493 1 C pz + 37 0.179775 2 H s 52 0.179775 3 H s 67 -0.155829 4 H s 82 -0.155829 5 H s Vector 4 Occ=1.000000D+00 E=-8.071599D-01 Symmetry=b2 - MO Center= 1.8D-17, 1.3D-15, 3.1D-01, r^2= 1.1D+00 + MO Center= -6.1D-18, 8.8D-15, -3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.280415 1 C py 9 -0.246269 1 C py - 67 -0.239224 4 H s 82 0.239224 5 H s + 6 0.280415 1 C py 9 0.246269 1 C py + 67 0.239224 4 H s 82 -0.239224 5 H s Vector 5 Occ=0.000000D+00 E=-4.605851D-01 Symmetry=b1 - MO Center= -4.3D-15, 3.0D-17, -2.8D-01, r^2= 1.3D+00 + MO Center= -6.3D-16, 2.4D-17, 2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.274793 1 C px 5 -0.253224 1 C px + 8 0.274793 1 C px 5 0.253224 1 C px 37 0.251353 2 H s 52 -0.251353 3 H s - 11 -0.227172 1 C px 53 -0.178214 3 H s - 38 0.178214 2 H s + 11 0.227172 1 C px 38 0.178214 2 H s + 53 -0.178214 3 H s Vector 6 Occ=0.000000D+00 E=-1.876814D-01 Symmetry=a1 - MO Center= 1.2D-14, -6.3D-15, -9.3D-01, r^2= 3.5D+00 + MO Center= 5.8D-17, -7.6D-17, 9.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.443332 1 C s 53 1.009388 3 H s - 38 1.009388 2 H s 13 0.564848 1 C pz - 83 0.439437 5 H s 68 0.439437 4 H s - 2 -0.291791 1 C s 20 0.194400 1 C dxx - 10 0.192561 1 C pz 23 0.178955 1 C dyy + 4 2.443332 1 C s 38 -1.009388 2 H s + 53 -1.009388 3 H s 13 0.564848 1 C pz + 68 -0.439437 4 H s 83 -0.439437 5 H s + 2 0.291791 1 C s 20 -0.194400 1 C dxx + 10 0.192561 1 C pz 23 -0.178955 1 C dyy Vector 7 Occ=0.000000D+00 E=-1.135646D-01 Symmetry=b1 - MO Center= 1.6D-14, -1.6D-17, -6.4D-01, r^2= 3.0D+00 + MO Center= 5.4D-14, 1.3D-16, 6.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.689537 3 H s 38 1.689537 2 H s - 11 0.954842 1 C px 52 -0.298368 3 H s - 37 0.298368 2 H s 5 0.208569 1 C px + 38 1.689537 2 H s 53 -1.689537 3 H s + 11 -0.954842 1 C px 37 0.298368 2 H s + 52 -0.298368 3 H s 5 -0.208569 1 C px Vector 8 Occ=0.000000D+00 E=-1.034941D-01 Symmetry=a1 - MO Center= -3.0D-14, -7.3D-17, 4.0D-01, r^2= 4.5D+00 + MO Center= -5.7D-14, -1.6D-16, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.517194 4 H s 83 1.517194 5 H s - 4 -1.299467 1 C s 13 -1.225054 1 C pz + 4 -1.299467 1 C s 13 1.225054 1 C pz 38 -0.644917 2 H s 53 -0.644917 3 H s - 10 -0.284725 1 C pz 37 -0.222459 2 H s - 52 -0.222459 3 H s 7 -0.193457 1 C pz + 10 0.284725 1 C pz 37 -0.222459 2 H s + 52 -0.222459 3 H s 7 0.193457 1 C pz Vector 9 Occ=0.000000D+00 E=-8.361574D-02 Symmetry=b2 - MO Center= 1.1D-16, -9.5D-15, 7.6D-01, r^2= 4.1D+00 + MO Center= -8.3D-18, 1.4D-15, -7.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.948453 5 H s 68 -1.948453 4 H s - 12 1.635038 1 C py 67 -0.355309 4 H s - 82 0.355309 5 H s 9 0.265758 1 C py - 6 0.198725 1 C py + 68 1.948453 4 H s 83 -1.948453 5 H s + 12 -1.635038 1 C py 67 0.355309 4 H s + 82 -0.355309 5 H s 9 -0.265758 1 C py + 6 -0.198725 1 C py - Vector 10 Occ=0.000000D+00 E=-4.736564D-03 Symmetry=b2 - MO Center= -3.5D-16, 3.1D-15, -3.2D-01, r^2= 3.6D+00 + Vector 10 Occ=0.000000D+00 E=-4.736563D-03 Symmetry=b2 + MO Center= 3.2D-18, 8.3D-16, 3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.559305 1 C py 67 1.321709 4 H s - 82 -1.321709 5 H s 24 -0.346033 1 C dyz - 88 -0.178117 5 H py 73 -0.178117 4 H py + 12 1.559305 1 C py 67 -1.321709 4 H s + 82 1.321709 5 H s 24 -0.346033 1 C dyz + 73 0.178117 4 H py 88 0.178117 5 H py - Vector 11 Occ=0.000000D+00 E= 3.041293D-03 Symmetry=a1 - MO Center= 1.6D-15, 2.8D-15, 6.0D-01, r^2= 3.7D+00 + Vector 11 Occ=0.000000D+00 E= 3.041294D-03 Symmetry=a1 + MO Center= 3.0D-15, -1.0D-14, -6.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.671654 1 C pz 37 1.162439 2 H s - 52 1.162439 3 H s 82 -0.733183 5 H s - 67 -0.733183 4 H s 4 -0.292756 1 C s - 25 -0.283810 1 C dzz 10 0.261353 1 C pz - 23 0.250681 1 C dyy + 13 1.671654 1 C pz 37 -1.162439 2 H s + 52 -1.162439 3 H s 67 0.733183 4 H s + 82 0.733183 5 H s 4 0.292756 1 C s + 25 0.283810 1 C dzz 10 0.261353 1 C pz + 23 -0.250681 1 C dyy Vector 12 Occ=0.000000D+00 E= 4.592798D-02 Symmetry=b1 - MO Center= 1.2D-14, 8.6D-17, -3.0D-01, r^2= 4.3D+00 + MO Center= -4.1D-14, 3.9D-16, 3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.267309 2 H s 53 -1.267309 3 H s - 52 1.023035 3 H s 37 -1.023035 2 H s - 11 -0.767822 1 C px 8 0.593091 1 C px - 26 -0.151551 1 C fxxx + 37 -1.023035 2 H s 52 1.023035 3 H s + 11 0.767822 1 C px 8 -0.593091 1 C px + 26 0.151551 1 C fxxx Vector 13 Occ=0.000000D+00 E= 8.687994D-02 Symmetry=a1 - MO Center= -1.0D-14, -4.4D-15, -5.0D-02, r^2= 3.0D+00 + MO Center= 3.3D-14, 1.5D-15, 5.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.322862 1 C s 82 -1.032839 5 H s - 67 -1.032839 4 H s 13 0.705449 1 C pz - 25 -0.619371 1 C dzz 53 0.504991 3 H s - 38 0.504991 2 H s 52 -0.469089 3 H s - 37 -0.469089 2 H s 83 -0.293744 5 H s + 4 2.322862 1 C s 67 -1.032839 4 H s + 82 -1.032839 5 H s 13 -0.705449 1 C pz + 25 -0.619371 1 C dzz 38 0.504991 2 H s + 53 0.504991 3 H s 37 -0.469089 2 H s + 52 -0.469089 3 H s 68 -0.293744 4 H s Vector 14 Occ=0.000000D+00 E= 1.740674D-01 Symmetry=a1 - MO Center= 1.9D-15, 2.1D-15, -9.6D-01, r^2= 4.3D+00 + MO Center= 5.0D-15, -1.4D-15, 9.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -9.184561 1 C s 13 2.077294 1 C pz - 53 2.060201 3 H s 38 2.060201 2 H s - 23 1.406377 1 C dyy 20 1.253077 1 C dxx - 3 1.026305 1 C s 25 0.774532 1 C dzz - 68 0.691540 4 H s 83 0.691540 5 H s + 4 9.184561 1 C s 13 2.077294 1 C pz + 38 -2.060201 2 H s 53 -2.060201 3 H s + 23 -1.406377 1 C dyy 20 -1.253077 1 C dxx + 3 -1.026305 1 C s 25 -0.774532 1 C dzz + 68 -0.691540 4 H s 83 -0.691540 5 H s Vector 15 Occ=0.000000D+00 E= 2.246536D-01 Symmetry=b1 - MO Center= 1.1D-15, -2.8D-18, -4.9D-01, r^2= 4.3D+00 + MO Center= -3.7D-15, -9.9D-18, 4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.823825 2 H s 53 -2.823825 3 H s - 11 2.057206 1 C px 8 -0.973655 1 C px - 22 -0.703865 1 C dxz 31 0.385978 1 C fxzz - 44 0.331169 2 H pz 59 -0.331169 3 H pz + 11 -2.057206 1 C px 8 0.973655 1 C px + 22 -0.703865 1 C dxz 31 -0.385978 1 C fxzz + 44 -0.331169 2 H pz 59 0.331169 3 H pz 37 -0.232906 2 H s 52 0.232906 3 H s Vector 16 Occ=0.000000D+00 E= 2.391698D-01 Symmetry=a1 - MO Center= -1.9D-15, -5.4D-13, 7.1D-01, r^2= 4.6D+00 + MO Center= 4.0D-15, 6.3D-14, -7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.750725 1 C s 83 -2.543133 5 H s - 68 -2.543133 4 H s 13 2.300664 1 C pz + 4 5.750725 1 C s 68 -2.543133 4 H s + 83 -2.543133 5 H s 13 -2.300664 1 C pz 25 -1.217747 1 C dzz 20 -1.139758 1 C dxx - 3 -0.670120 1 C s 53 0.607075 3 H s - 38 0.607075 2 H s 88 -0.514664 5 H py + 3 -0.670120 1 C s 38 0.607075 2 H s + 53 0.607075 3 H s 73 0.514664 4 H py Vector 17 Occ=0.000000D+00 E= 2.537645D-01 Symmetry=b2 - MO Center= 2.3D-15, 5.6D-13, 6.4D-01, r^2= 4.4D+00 + MO Center= -1.6D-20, -5.6D-14, -6.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -3.294457 1 C py 68 2.909089 4 H s - 83 -2.909089 5 H s 24 -1.243461 1 C dyz - 73 -0.542666 4 H py 88 -0.542666 5 H py - 67 0.498470 4 H s 82 -0.498470 5 H s + 12 3.294457 1 C py 68 -2.909089 4 H s + 83 2.909089 5 H s 24 -1.243461 1 C dyz + 73 0.542666 4 H py 88 0.542666 5 H py + 67 -0.498470 4 H s 82 0.498470 5 H s 74 -0.341839 4 H pz 89 0.341839 5 H pz Vector 18 Occ=0.000000D+00 E= 2.897783D-01 Symmetry=a2 - MO Center= -1.8D-15, -1.5D-15, 1.4D-01, r^2= 1.9D+00 + MO Center= -4.4D-16, 2.0D-17, -1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.726313 1 C dxy 87 -0.371679 5 H px - 72 0.371679 4 H px 43 -0.283507 2 H py - 58 0.283507 3 H py + 21 0.726313 1 C dxy 72 0.371679 4 H px + 87 -0.371679 5 H px 43 0.283507 2 H py + 58 -0.283507 3 H py Vector 19 Occ=0.000000D+00 E= 4.974887D-01 Symmetry=a1 - MO Center= 1.1D-16, -3.2D-15, -4.1D-01, r^2= 2.4D+00 + MO Center= 3.2D-15, -4.0D-16, 4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -4.950452 1 C s 82 1.204712 5 H s - 67 1.204712 4 H s 37 1.187050 2 H s - 52 1.187050 3 H s 20 0.989915 1 C dxx - 83 0.555292 5 H s 68 0.555292 4 H s - 57 0.432869 3 H px 42 -0.432869 2 H px + 4 4.950452 1 C s 67 -1.204712 4 H s + 82 -1.204712 5 H s 37 -1.187050 2 H s + 52 -1.187050 3 H s 20 -0.989915 1 C dxx + 68 -0.555292 4 H s 83 -0.555292 5 H s + 42 -0.432869 2 H px 57 0.432869 3 H px Vector 20 Occ=0.000000D+00 E= 5.541860D-01 Symmetry=b2 - MO Center= 2.3D-16, -1.8D-16, -1.4D-01, r^2= 2.6D+00 + MO Center= -1.5D-15, 2.6D-15, 1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.199004 1 C py 67 0.925556 4 H s - 82 -0.925556 5 H s 58 0.634463 3 H py - 43 0.634463 2 H py 9 -0.442975 1 C py - 89 -0.436239 5 H pz 74 0.436239 4 H pz - 24 -0.410828 1 C dyz 68 0.375375 4 H s + 12 1.199004 1 C py 67 -0.925556 4 H s + 82 0.925556 5 H s 43 -0.634463 2 H py + 58 -0.634463 3 H py 9 0.442975 1 C py + 74 0.436239 4 H pz 89 -0.436239 5 H pz + 24 -0.410828 1 C dyz 68 -0.375375 4 H s alpha - beta orbital overlaps @@ -1654,13 +1715,13 @@ File balance: exchanges= 1 moved= 2 time= 0.0 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.08173808 + x = 0.00000000 y = 0.00000000 z = -0.08173808 moments of inertia (a.u.) ------------------ - 15.797852282381 0.000000000000 0.000000000000 - 0.000000000000 11.536553973335 0.000000000000 - 0.000000000000 0.000000000000 8.741096538862 + 15.797852212264 0.000000000000 0.000000000000 + 0.000000000000 11.536553925901 0.000000000000 + 0.000000000000 0.000000000000 8.741096563185 Multipole analysis of the density --------------------------------- @@ -1671,7 +1732,7 @@ File balance: exchanges= 1 moved= 2 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.565885 -0.097439 -0.552515 0.084069 + 1 0 0 1 0.565885 0.097439 0.552515 -0.084069 2 2 0 0 -4.334207 -4.397262 -2.159453 2.222508 2 1 1 0 0.000000 0.000000 0.000000 0.000000 @@ -1699,11 +1760,11 @@ File balance: exchanges= 1 moved= 2 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00000000 0.00000000 0.11178031 - 2 H 1.0000 -0.55277302 0.00000000 -0.92686253 - 3 H 1.0000 0.55277302 0.00000000 -0.92686253 - 4 H 1.0000 0.00000000 0.95214246 0.62084278 - 5 H 1.0000 0.00000000 -0.95214246 0.62084278 + 1 C 6.0000 0.00000000 0.00000000 -0.11178031 + 2 H 1.0000 0.55277302 0.00000000 0.92686253 + 3 H 1.0000 -0.55277302 0.00000000 0.92686253 + 4 H 1.0000 0.00000000 0.95214246 -0.62084278 + 5 H 1.0000 0.00000000 -0.95214246 -0.62084278 Atomic Mass ----------- @@ -1712,13 +1773,13 @@ File balance: exchanges= 1 moved= 2 time= 0.0 H 1.007825 - Effective nuclear repulsion energy (a.u.) 13.1495591382 + Effective nuclear repulsion energy (a.u.) 13.1495591471 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.1108179882 + 0.0000000000 0.0000000000 -0.1108179973 Symmetry information -------------------- @@ -1740,6 +1801,24 @@ File balance: exchanges= 1 moved= 2 time= 0.0 ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C cc-pvtz 10 35 4s3p2d1f + H cc-pvtz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 38 + a2 11 + b1 23 + b2 23 + Caching 1-el integrals General Information @@ -1837,406 +1916,417 @@ ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - Time after variat. SCF: 6.4 - Time prior to 1st pass: 6.4 + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 28 Max. records in file = 20851 + Max. records in memory = 28 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.330D+04 #integrals = 3.247D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 1 time= 0.0 +File balance: exchanges= 4 moved= 0 time= 0.0 - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 111204 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 14.46 14459701 - Stack Space remaining (MW): 16.38 16383078 + Heap Space remaining (MW): 11.18 11182901 + Stack Space remaining (MW): 13.11 13106278 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -40.0597892033 -5.32D+01 3.84D-05 3.72D-05 7.0 + d= 0,ls=0.0,diis 1 -40.0597892035 -5.32D+01 3.84D-05 3.72D-05 6.8 2.09D-05 1.60D-05 - d= 0,ls=0.0,diis 2 -40.0598051292 -1.59D-05 1.52D-05 2.26D-06 7.4 + d= 0,ls=0.0,diis 2 -40.0598051295 -1.59D-05 1.52D-05 2.26D-06 7.1 5.03D-06 7.92D-07 - d= 0,ls=0.0,diis 3 -40.0598063420 -1.21D-06 3.16D-06 4.81D-07 7.8 + d= 0,ls=0.0,diis 3 -40.0598063423 -1.21D-06 3.16D-06 4.81D-07 7.5 3.27D-06 6.82D-07 - d= 0,ls=0.0,diis 4 -40.0598066733 -3.31D-07 2.66D-06 2.62D-08 8.2 + d= 0,ls=0.0,diis 4 -40.0598066736 -3.31D-07 2.66D-06 2.62D-08 7.9 1.20D-06 1.38D-08 - Total DFT energy = -40.059806673290 - One electron energy = -75.535680865541 - Coulomb energy = 28.872492031272 - Exchange-Corr. energy = -6.546176977208 - Nuclear repulsion energy = 13.149559138188 + Total DFT energy = -40.059806673558 + One electron energy = -75.535680881098 + Coulomb energy = 28.872492038938 + Exchange-Corr. energy = -6.546176978512 + Nuclear repulsion energy = 13.149559147114 - Numeric. integr. density = 9.000000447754 + Numeric. integr. density = 9.000000447782 Total iterative time = 1.8s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 0.0 + b2 1.0 1.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.086893D+01 Symmetry=a1 - MO Center= -8.5D-21, -1.1D-19, 1.1D-01, r^2= 2.8D-02 + MO Center= -1.5D-17, 4.3D-17, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.990818 1 C s Vector 2 Occ=1.000000D+00 E=-1.186054D+00 Symmetry=a1 - MO Center= -5.7D-17, -1.8D-17, -2.4D-01, r^2= 8.7D-01 + MO Center= 7.7D-18, -1.4D-17, 2.4D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.415750 1 C s Vector 3 Occ=1.000000D+00 E=-8.753804D-01 Symmetry=a1 - MO Center= -3.6D-17, 8.9D-17, 1.0D-01, r^2= 1.2D+00 + MO Center= 2.8D-16, 8.4D-15, -1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.235539 1 C pz 10 -0.213706 1 C pz + 7 0.235539 1 C pz 10 0.213706 1 C pz 37 0.184362 2 H s 52 0.184362 3 H s 2 -0.179804 1 C s Vector 4 Occ=1.000000D+00 E=-8.158657D-01 Symmetry=b2 - MO Center= 4.3D-19, -2.9D-17, 3.0D-01, r^2= 1.1D+00 + MO Center= -3.0D-19, -8.1D-15, -3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.284415 1 C py 9 0.277786 1 C py - 82 -0.218070 5 H s 67 0.218070 4 H s + 67 0.218070 4 H s 82 -0.218070 5 H s Vector 5 Occ=1.000000D+00 E=-7.293927D-01 Symmetry=b1 - MO Center= -2.3D-15, -1.1D-17, -2.1D-01, r^2= 1.1D+00 + MO Center= 3.9D-16, -1.1D-16, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.373472 1 C px 5 -0.295128 1 C px - 52 -0.226033 3 H s 37 0.226033 2 H s - 11 -0.169482 1 C px + 8 0.373472 1 C px 5 0.295128 1 C px + 37 0.226033 2 H s 52 -0.226033 3 H s + 11 0.169482 1 C px Vector 6 Occ=0.000000D+00 E=-2.054470D-01 Symmetry=a1 - MO Center= -8.8D-17, 1.7D-16, -9.0D-01, r^2= 3.4D+00 + MO Center= 1.1D-15, -1.4D-15, 9.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.240767 1 C s 38 -0.949260 2 H s - 53 -0.949260 3 H s 13 -0.547583 1 C pz + 53 -0.949260 3 H s 13 0.547583 1 C pz 68 -0.394538 4 H s 83 -0.394538 5 H s - 2 0.299332 1 C s 10 -0.211120 1 C pz + 2 0.299332 1 C s 10 0.211120 1 C pz 23 -0.177418 1 C dyy 20 -0.157890 1 C dxx Vector 7 Occ=0.000000D+00 E=-1.698382D-01 Symmetry=b1 - MO Center= -2.1D-16, -8.4D-20, -6.9D-01, r^2= 2.6D+00 + MO Center= -6.9D-15, -1.4D-16, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.413185 2 H s 53 -1.413185 3 H s - 11 0.731213 1 C px 37 0.364396 2 H s - 52 -0.364396 3 H s 8 0.246015 1 C px - 5 0.218673 1 C px + 11 -0.731213 1 C px 37 0.364396 2 H s + 52 -0.364396 3 H s 8 -0.246015 1 C px + 5 -0.218673 1 C px Vector 8 Occ=0.000000D+00 E=-1.093907D-01 Symmetry=a1 - MO Center= 1.0D-15, 7.7D-14, 4.2D-01, r^2= 4.4D+00 + MO Center= 5.3D-15, 3.8D-16, -4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.489067 4 H s 83 1.489067 5 H s - 4 -1.323864 1 C s 13 -1.189997 1 C pz - 53 -0.611569 3 H s 38 -0.611569 2 H s - 10 -0.284486 1 C pz 52 -0.219837 3 H s - 37 -0.219837 2 H s 7 -0.194858 1 C pz + 4 -1.323864 1 C s 13 1.189997 1 C pz + 38 -0.611569 2 H s 53 -0.611569 3 H s + 10 0.284486 1 C pz 37 -0.219837 2 H s + 52 -0.219837 3 H s 7 0.194858 1 C pz - Vector 9 Occ=0.000000D+00 E=-8.786434D-02 Symmetry=b2 - MO Center= -2.1D-19, -8.1D-14, 7.4D-01, r^2= 4.0D+00 + Vector 9 Occ=0.000000D+00 E=-8.786433D-02 Symmetry=b2 + MO Center= -8.9D-17, -1.9D-14, -7.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.915408 5 H s 68 -1.915408 4 H s - 12 1.641527 1 C py 82 0.399735 5 H s - 67 -0.399735 4 H s 9 0.279687 1 C py - 6 0.192580 1 C py + 68 1.915408 4 H s 83 -1.915408 5 H s + 12 -1.641527 1 C py 67 0.399735 4 H s + 82 -0.399735 5 H s 9 -0.279687 1 C py + 6 -0.192580 1 C py - Vector 10 Occ=0.000000D+00 E=-1.092689D-02 Symmetry=b2 - MO Center= -2.2D-18, 3.0D-15, -3.0D-01, r^2= 3.6D+00 + Vector 10 Occ=0.000000D+00 E=-1.092688D-02 Symmetry=b2 + MO Center= -1.7D-16, 6.9D-15, 3.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.515508 1 C py 82 1.310232 5 H s - 67 -1.310232 4 H s 24 0.360338 1 C dyz - 88 0.180560 5 H py 73 0.180560 4 H py + 12 1.515508 1 C py 67 -1.310232 4 H s + 82 1.310232 5 H s 24 -0.360338 1 C dyz + 73 0.180560 4 H py 88 0.180560 5 H py Vector 11 Occ=0.000000D+00 E=-1.066478D-03 Symmetry=a1 - MO Center= 6.7D-17, -1.3D-16, 4.6D-01, r^2= 3.9D+00 + MO Center= 5.3D-15, -1.3D-14, -4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.555728 1 C pz 37 1.161079 2 H s - 52 1.161079 3 H s 67 -0.658205 4 H s - 82 -0.658205 5 H s 4 -0.263987 1 C s - 10 0.246679 1 C pz 25 -0.242333 1 C dzz - 23 0.233705 1 C dyy 53 -0.193205 3 H s + 13 1.555728 1 C pz 37 -1.161079 2 H s + 52 -1.161079 3 H s 67 0.658205 4 H s + 82 0.658205 5 H s 4 0.263987 1 C s + 10 0.246679 1 C pz 25 0.242333 1 C dzz + 23 -0.233705 1 C dyy 38 0.193205 2 H s Vector 12 Occ=0.000000D+00 E= 1.658470D-02 Symmetry=b1 - MO Center= -1.9D-14, -1.7D-16, -2.2D-01, r^2= 4.3D+00 + MO Center= -1.9D-14, -4.6D-16, 2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.185544 3 H s 38 1.185544 2 H s + 38 1.185544 2 H s 53 -1.185544 3 H s 37 -0.939357 2 H s 52 0.939357 3 H s - 11 -0.821511 1 C px 8 0.553919 1 C px + 11 0.821511 1 C px 8 -0.553919 1 C px Vector 13 Occ=0.000000D+00 E= 5.476793D-02 Symmetry=a1 - MO Center= 1.4D-14, 3.8D-16, 5.4D-02, r^2= 2.9D+00 + MO Center= 1.5D-14, 4.5D-15, -5.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.093217 1 C s 67 1.015900 4 H s - 82 1.015900 5 H s 13 -0.693022 1 C pz - 25 0.627288 1 C dzz 53 -0.438254 3 H s - 38 -0.438254 2 H s 52 0.345381 3 H s - 37 0.345381 2 H s 23 0.276281 1 C dyy + 4 2.093217 1 C s 67 -1.015900 4 H s + 82 -1.015900 5 H s 13 -0.693022 1 C pz + 25 -0.627288 1 C dzz 38 0.438254 2 H s + 53 0.438254 3 H s 37 -0.345381 2 H s + 52 -0.345381 3 H s 23 -0.276281 1 C dyy Vector 14 Occ=0.000000D+00 E= 1.541297D-01 Symmetry=a1 - MO Center= -2.0D-13, -1.1D-13, -9.8D-01, r^2= 4.4D+00 + MO Center= -1.1D-13, 4.4D-14, 9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 8.793359 1 C s 13 -2.108839 1 C pz + 4 8.793359 1 C s 13 2.108839 1 C pz 38 -2.055657 2 H s 53 -2.055657 3 H s 23 -1.351463 1 C dyy 20 -1.176557 1 C dxx 3 -0.990184 1 C s 25 -0.727064 1 C dzz - 83 -0.662098 5 H s 68 -0.662098 4 H s + 68 -0.662098 4 H s 83 -0.662098 5 H s Vector 15 Occ=0.000000D+00 E= 1.813899D-01 Symmetry=b1 - MO Center= 1.8D-13, 7.0D-17, -5.9D-01, r^2= 4.7D+00 + MO Center= 9.6D-14, -1.3D-15, 5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.995406 3 H s 38 2.995406 2 H s - 11 2.060965 1 C px 8 -0.912172 1 C px - 22 -0.598299 1 C dxz 31 0.360481 1 C fxzz + 38 2.995406 2 H s 53 -2.995406 3 H s + 11 -2.060965 1 C px 8 0.912172 1 C px + 22 -0.598299 1 C dxz 31 -0.360481 1 C fxzz 37 -0.309144 2 H s 52 0.309144 3 H s - 59 -0.276324 3 H pz 44 0.276324 2 H pz + 44 -0.276324 2 H pz 59 0.276324 3 H pz Vector 16 Occ=0.000000D+00 E= 2.319497D-01 Symmetry=a1 - MO Center= 4.4D-15, 1.9D-13, 7.0D-01, r^2= 4.7D+00 + MO Center= 6.5D-15, 1.5D-13, -7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.832782 1 C s 68 2.563024 4 H s - 83 2.563024 5 H s 13 -2.318838 1 C pz - 25 1.207081 1 C dzz 20 1.150782 1 C dxx - 3 0.670896 1 C s 38 -0.621511 2 H s - 53 -0.621511 3 H s 73 -0.507645 4 H py + 4 5.832782 1 C s 68 -2.563024 4 H s + 83 -2.563024 5 H s 13 -2.318838 1 C pz + 25 -1.207081 1 C dzz 20 -1.150782 1 C dxx + 3 -0.670896 1 C s 38 0.621511 2 H s + 53 0.621511 3 H s 73 0.507645 4 H py Vector 17 Occ=0.000000D+00 E= 2.491191D-01 Symmetry=b2 - MO Center= 6.1D-15, -7.0D-14, 6.6D-01, r^2= 4.5D+00 + MO Center= -6.2D-18, -1.5D-13, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.285672 1 C py 83 2.916748 5 H s - 68 -2.916748 4 H s 24 1.232651 1 C dyz - 88 0.532792 5 H py 73 0.532792 4 H py + 12 3.285672 1 C py 68 -2.916748 4 H s + 83 2.916748 5 H s 24 -1.232651 1 C dyz + 73 0.532792 4 H py 88 0.532792 5 H py 67 -0.468922 4 H s 82 0.468922 5 H s - 74 0.332405 4 H pz 89 -0.332405 5 H pz + 74 -0.332405 4 H pz 89 0.332405 5 H pz Vector 18 Occ=0.000000D+00 E= 2.574090D-01 Symmetry=a2 - MO Center= -6.0D-15, -6.8D-18, 9.9D-02, r^2= 1.8D+00 + MO Center= 3.2D-16, 2.6D-15, -9.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.819707 1 C dxy 72 -0.320325 4 H px - 87 0.320325 5 H px 58 -0.290949 3 H py - 43 0.290949 2 H py + 21 0.819707 1 C dxy 72 0.320325 4 H px + 87 -0.320325 5 H px 43 0.290949 2 H py + 58 -0.290949 3 H py Vector 19 Occ=0.000000D+00 E= 4.670420D-01 Symmetry=a1 - MO Center= -2.2D-15, 3.3D-15, -3.6D-01, r^2= 2.5D+00 + MO Center= -3.1D-15, -9.6D-15, 3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.401404 1 C s 67 -1.276106 4 H s - 82 -1.276106 5 H s 52 -1.216829 3 H s - 37 -1.216829 2 H s 20 -1.071985 1 C dxx - 83 -0.562367 5 H s 68 -0.562367 4 H s - 13 -0.428712 1 C pz 42 0.409474 2 H px + 82 -1.276106 5 H s 37 -1.216829 2 H s + 52 -1.216829 3 H s 20 -1.071985 1 C dxx + 68 -0.562367 4 H s 83 -0.562367 5 H s + 13 0.428712 1 C pz 42 -0.409474 2 H px Vector 20 Occ=0.000000D+00 E= 5.465696D-01 Symmetry=b2 - MO Center= 1.7D-15, -6.0D-15, -1.8D-01, r^2= 2.6D+00 + MO Center= 6.5D-17, -3.0D-16, 1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.358916 1 C py 82 -1.040745 5 H s - 67 1.040745 4 H s 58 0.649259 3 H py - 43 0.649259 2 H py 9 -0.479731 1 C py - 24 -0.469849 1 C dyz 68 0.427554 4 H s - 83 -0.427554 5 H s 74 0.401437 4 H pz + 12 1.358916 1 C py 67 -1.040745 4 H s + 82 1.040745 5 H s 43 -0.649259 2 H py + 58 -0.649259 3 H py 9 0.479731 1 C py + 24 -0.469849 1 C dyz 68 -0.427554 4 H s + 83 0.427554 5 H s 74 0.401437 4 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.085592D+01 Symmetry=a1 - MO Center= 2.6D-18, -2.3D-17, 1.1D-01, r^2= 2.8D-02 + MO Center= -2.8D-17, -1.6D-17, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.991920 1 C s + 1 0.991920 1 C s Vector 2 Occ=1.000000D+00 E=-1.122733D+00 Symmetry=a1 - MO Center= 1.2D-16, 3.1D-17, -2.1D-01, r^2= 9.1D-01 + MO Center= 1.3D-17, -9.8D-18, 2.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.407768 1 C s + 2 0.407768 1 C s Vector 3 Occ=1.000000D+00 E=-8.555209D-01 Symmetry=a1 - MO Center= 1.1D-16, -1.7D-16, 8.1D-02, r^2= 1.2D+00 + MO Center= -1.1D-17, 3.0D-18, -8.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.238394 1 C pz 10 0.212355 1 C pz - 52 -0.180043 3 H s 37 -0.180043 2 H s - 82 0.155684 5 H s 67 0.155684 4 H s - 2 0.152605 1 C s + 37 0.180043 2 H s 52 0.180043 3 H s + 67 -0.155684 4 H s 82 -0.155684 5 H s + 2 -0.152605 1 C s Vector 4 Occ=1.000000D+00 E=-8.068694D-01 Symmetry=b2 - MO Center= -1.5D-17, -2.2D-15, 3.1D-01, r^2= 1.1D+00 + MO Center= -1.9D-17, 8.6D-17, -3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280273 1 C py 9 0.246114 1 C py - 82 -0.239282 5 H s 67 0.239282 4 H s + 67 0.239282 4 H s 82 -0.239282 5 H s Vector 5 Occ=0.000000D+00 E=-4.580801D-01 Symmetry=b1 - MO Center= -3.0D-15, 4.7D-18, -2.7D-01, r^2= 1.3D+00 + MO Center= 4.8D-18, 8.0D-19, 2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.275508 1 C px 5 0.253543 1 C px - 52 0.251094 3 H s 37 -0.251094 2 H s - 11 0.229535 1 C px 53 0.180853 3 H s - 38 -0.180853 2 H s + 37 0.251094 2 H s 52 -0.251094 3 H s + 11 0.229535 1 C px 38 0.180853 2 H s + 53 -0.180853 3 H s Vector 6 Occ=0.000000D+00 E=-1.889337D-01 Symmetry=a1 - MO Center= -3.8D-16, -1.0D-16, -9.4D-01, r^2= 3.5D+00 + MO Center= 8.6D-17, 2.6D-17, 9.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.412187 1 C s 38 1.000920 2 H s - 53 1.000920 3 H s 13 0.569265 1 C pz - 68 0.429949 4 H s 83 0.429949 5 H s - 2 -0.291530 1 C s 10 0.194917 1 C pz - 20 0.191847 1 C dxx 23 0.175967 1 C dyy + 4 2.412187 1 C s 38 -1.000920 2 H s + 53 -1.000920 3 H s 13 0.569265 1 C pz + 68 -0.429949 4 H s 83 -0.429949 5 H s + 2 0.291530 1 C s 10 0.194917 1 C pz + 20 -0.191847 1 C dxx 23 -0.175967 1 C dyy Vector 7 Occ=0.000000D+00 E=-1.137288D-01 Symmetry=b1 - MO Center= -3.3D-14, -3.6D-17, -6.5D-01, r^2= 3.0D+00 + MO Center= 5.6D-17, -6.4D-19, 6.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.696039 2 H s 53 -1.696039 3 H s - 11 0.947303 1 C px 37 0.297145 2 H s - 52 -0.297145 3 H s 5 0.208301 1 C px + 11 -0.947303 1 C px 37 0.297145 2 H s + 52 -0.297145 3 H s 5 -0.208301 1 C px Vector 8 Occ=0.000000D+00 E=-1.041236D-01 Symmetry=a1 - MO Center= 3.9D-14, 1.6D-16, 4.1D-01, r^2= 4.4D+00 + MO Center= 5.8D-16, -3.9D-14, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.513421 4 H s 83 1.513421 5 H s - 4 -1.317903 1 C s 13 -1.217028 1 C pz - 53 -0.627728 3 H s 38 -0.627728 2 H s - 10 -0.281889 1 C pz 52 -0.223860 3 H s - 37 -0.223860 2 H s 7 -0.193275 1 C pz + 4 -1.317903 1 C s 13 1.217028 1 C pz + 38 -0.627728 2 H s 53 -0.627728 3 H s + 10 0.281889 1 C pz 37 -0.223860 2 H s + 52 -0.223860 3 H s 7 0.193275 1 C pz Vector 9 Occ=0.000000D+00 E=-8.376894D-02 Symmetry=b2 - MO Center= -3.0D-19, 1.3D-17, 7.6D-01, r^2= 4.1D+00 + MO Center= -6.4D-20, 2.9D-14, -7.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -1.944832 5 H s 68 1.944832 4 H s - 12 -1.635226 1 C py 82 -0.355976 5 H s - 67 0.355976 4 H s 9 -0.264857 1 C py + 68 1.944832 4 H s 83 -1.944832 5 H s + 12 -1.635226 1 C py 67 0.355976 4 H s + 82 -0.355976 5 H s 9 -0.264857 1 C py 6 -0.198863 1 C py - Vector 10 Occ=0.000000D+00 E=-4.843053D-03 Symmetry=b2 - MO Center= 9.6D-18, 1.0D-15, -3.2D-01, r^2= 3.6D+00 + Vector 10 Occ=0.000000D+00 E=-4.843052D-03 Symmetry=b2 + MO Center= -2.1D-16, 9.2D-15, 3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.553863 1 C py 67 -1.319110 4 H s - 82 1.319110 5 H s 24 0.346465 1 C dyz - 88 0.178346 5 H py 73 0.178346 4 H py + 82 1.319110 5 H s 24 -0.346465 1 C dyz + 73 0.178346 4 H py 88 0.178346 5 H py Vector 11 Occ=0.000000D+00 E= 2.314577D-03 Symmetry=a1 - MO Center= -8.0D-15, 3.0D-15, 5.7D-01, r^2= 3.7D+00 + MO Center= -8.4D-16, 6.8D-15, -5.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.637879 1 C pz 52 -1.158225 3 H s - 37 -1.158225 2 H s 82 0.718214 5 H s - 67 0.718214 4 H s 4 0.295489 1 C s - 25 0.275703 1 C dzz 10 -0.252623 1 C pz + 13 1.637879 1 C pz 37 -1.158225 2 H s + 52 -1.158225 3 H s 67 0.718214 4 H s + 82 0.718214 5 H s 4 0.295489 1 C s + 25 0.275703 1 C dzz 10 0.252623 1 C pz 23 -0.248970 1 C dyy Vector 12 Occ=0.000000D+00 E= 4.715819D-02 Symmetry=b1 - MO Center= 7.3D-16, -3.1D-19, -3.0D-01, r^2= 4.3D+00 + MO Center= -7.8D-16, -1.6D-19, 3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.274492 3 H s 38 1.274492 2 H s - 52 1.018082 3 H s 37 -1.018082 2 H s - 11 -0.768016 1 C px 8 0.603627 1 C px - 26 -0.153705 1 C fxxx 31 -0.150079 1 C fxzz + 38 1.274492 2 H s 53 -1.274492 3 H s + 37 -1.018082 2 H s 52 1.018082 3 H s + 11 0.768016 1 C px 8 -0.603627 1 C px + 26 0.153705 1 C fxxx 31 0.150079 1 C fxzz Vector 13 Occ=0.000000D+00 E= 8.484007D-02 Symmetry=a1 - MO Center= 7.0D-16, 6.3D-17, -3.4D-02, r^2= 3.0D+00 + MO Center= -3.2D-16, -7.0D-15, 3.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.260960 1 C s 67 -1.038513 4 H s - 82 -1.038513 5 H s 13 0.744454 1 C pz - 25 -0.622896 1 C dzz 53 0.521460 3 H s - 38 0.521460 2 H s 37 -0.446521 2 H s - 52 -0.446521 3 H s 83 -0.287810 5 H s + 82 -1.038513 5 H s 13 -0.744454 1 C pz + 25 -0.622896 1 C dzz 38 0.521460 2 H s + 53 0.521460 3 H s 37 -0.446521 2 H s + 52 -0.446521 3 H s 20 -0.286422 1 C dxx Vector 14 Occ=0.000000D+00 E= 1.730148D-01 Symmetry=a1 - MO Center= -3.4D-15, -2.8D-17, -9.5D-01, r^2= 4.3D+00 + MO Center= -2.0D-15, -3.4D-15, 9.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -9.130439 1 C s 13 2.084976 1 C pz - 38 2.044933 2 H s 53 2.044933 3 H s - 23 1.404295 1 C dyy 20 1.252525 1 C dxx - 3 1.024583 1 C s 25 0.769829 1 C dzz - 68 0.680525 4 H s 83 0.680525 5 H s + 4 9.130439 1 C s 13 2.084976 1 C pz + 38 -2.044933 2 H s 53 -2.044933 3 H s + 23 -1.404295 1 C dyy 20 -1.252525 1 C dxx + 3 -1.024583 1 C s 25 -0.769829 1 C dzz + 68 -0.680525 4 H s 83 -0.680525 5 H s Vector 15 Occ=0.000000D+00 E= 2.246110D-01 Symmetry=b1 - MO Center= 5.5D-14, 8.1D-16, -4.9D-01, r^2= 4.3D+00 + MO Center= -3.0D-14, -9.3D-16, 4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.833463 2 H s 53 -2.833463 3 H s - 11 2.044449 1 C px 8 -0.985618 1 C px - 22 -0.687308 1 C dxz 31 0.384783 1 C fxzz - 44 0.325427 2 H pz 59 -0.325427 3 H pz - 52 0.248999 3 H s 37 -0.248999 2 H s + 11 -2.044449 1 C px 8 0.985618 1 C px + 22 -0.687308 1 C dxz 31 -0.384783 1 C fxzz + 44 -0.325427 2 H pz 59 0.325427 3 H pz + 37 -0.248999 2 H s 52 0.248999 3 H s Vector 16 Occ=0.000000D+00 E= 2.386848D-01 Symmetry=a1 - MO Center= -5.1D-14, -3.2D-15, 7.1D-01, r^2= 4.6D+00 + MO Center= 1.9D-14, 4.4D-15, -7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.803322 1 C s 83 -2.542784 5 H s - 68 -2.542784 4 H s 13 2.282937 1 C pz + 4 5.803322 1 C s 68 -2.542784 4 H s + 83 -2.542784 5 H s 13 -2.282937 1 C pz 25 -1.225611 1 C dzz 20 -1.145088 1 C dxx - 3 -0.677555 1 C s 53 0.591040 3 H s - 38 0.591040 2 H s 73 0.513941 4 H py + 3 -0.677555 1 C s 38 0.591040 2 H s + 53 0.591040 3 H s 73 0.513941 4 H py Vector 17 Occ=0.000000D+00 E= 2.536563D-01 Symmetry=b2 - MO Center= 7.9D-16, -1.3D-14, 6.4D-01, r^2= 4.4D+00 + MO Center= -3.0D-15, 1.9D-14, -6.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -3.293143 1 C py 83 -2.905362 5 H s - 68 2.905362 4 H s 24 -1.241739 1 C dyz - 88 -0.542329 5 H py 73 -0.542329 4 H py - 82 -0.493739 5 H s 67 0.493739 4 H s - 89 0.339238 5 H pz 74 -0.339238 4 H pz + 12 3.293143 1 C py 68 -2.905362 4 H s + 83 2.905362 5 H s 24 -1.241739 1 C dyz + 73 0.542329 4 H py 88 0.542329 5 H py + 67 -0.493739 4 H s 82 0.493739 5 H s + 74 -0.339238 4 H pz 89 0.339238 5 H pz Vector 18 Occ=0.000000D+00 E= 2.903050D-01 Symmetry=a2 - MO Center= 1.1D-15, 5.5D-15, 1.5D-01, r^2= 1.9D+00 + MO Center= 2.7D-15, 1.0D-15, -1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.729394 1 C dxy 72 0.372181 4 H px - 87 -0.372181 5 H px 58 0.282702 3 H py - 43 -0.282702 2 H py + 87 -0.372181 5 H px 43 0.282702 2 H py + 58 -0.282702 3 H py Vector 19 Occ=0.000000D+00 E= 5.006239D-01 Symmetry=a1 - MO Center= -2.2D-15, 6.1D-15, -4.1D-01, r^2= 2.4D+00 + MO Center= -2.2D-15, -7.4D-15, 4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.894792 1 C s 67 -1.202679 4 H s - 82 -1.202679 5 H s 52 -1.175983 3 H s - 37 -1.175983 2 H s 20 -0.993813 1 C dxx + 82 -1.202679 5 H s 37 -1.175983 2 H s + 52 -1.175983 3 H s 20 -0.993813 1 C dxx 68 -0.551650 4 H s 83 -0.551650 5 H s - 57 -0.437354 3 H px 42 0.437354 2 H px + 42 -0.437354 2 H px 57 0.437354 3 H px alpha - beta orbital overlaps @@ -2300,13 +2390,13 @@ File balance: exchanges= 1 moved= 1 time= 0.0 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.08540621 + x = 0.00000000 y = 0.00000000 z = -0.08540621 moments of inertia (a.u.) ------------------ - 15.902119549597 0.000000000000 0.000000000000 - 0.000000000000 11.575987881472 0.000000000000 - 0.000000000000 0.000000000000 8.724954462258 + 15.902119510963 0.000000000000 0.000000000000 + 0.000000000000 11.575987839218 0.000000000000 + 0.000000000000 0.000000000000 8.724954486004 Multipole analysis of the density --------------------------------- @@ -2317,7 +2407,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.566731 -0.116986 -0.560563 0.110818 + 1 0 0 1 0.566731 0.116986 0.560563 -0.110818 2 2 0 0 -4.362676 -4.390029 -2.154982 2.182335 2 1 1 0 0.000000 0.000000 0.000000 0.000000 @@ -2327,7 +2417,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 2 0 0 2 -2.272928 -6.276691 -5.152477 9.156240 - Parallel integral file used 77 records with 0 large values + Parallel integral file used 76 records with 0 large values @@ -2349,23 +2439,23 @@ File balance: exchanges= 1 moved= 1 time= 0.0 atom coordinates gradient x y z x y z - 1 C 0.000000 0.000000 0.211234 0.000000 0.000000 -0.004572 - 2 H -1.044590 0.000000 -1.751516 0.000778 0.000000 0.000551 - 3 H 1.044590 0.000000 -1.751516 -0.000778 0.000000 0.000551 - 4 H 0.000000 1.799288 1.173223 0.000000 0.000464 0.001736 - 5 H 0.000000 -1.799288 1.173223 0.000000 -0.000464 0.001736 + 1 C 0.000000 0.000000 -0.211234 0.000000 0.000000 0.004572 + 2 H 1.044590 0.000000 1.751516 -0.000778 0.000000 -0.000551 + 3 H -1.044590 0.000000 1.751516 0.000778 0.000000 -0.000551 + 4 H 0.000000 1.799288 -1.173223 0.000000 0.000464 -0.001736 + 5 H 0.000000 -1.799288 -1.173223 0.000000 -0.000464 -0.001736 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.83 | + | CPU | 0.00 | 0.81 | ---------------------------------------- - | WALL | 0.00 | 0.84 | + | WALL | 0.00 | 0.82 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.05980667 -3.4D-04 0.00123 0.00076 0.01970 0.03917 10.0 +@ 1 -40.05980667 -3.4D-04 0.00123 0.00076 0.01970 0.03917 12.0 @@ -2396,6 +2486,24 @@ File balance: exchanges= 1 moved= 1 time= 0.0 ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C cc-pvtz 10 35 4s3p2d1f + H cc-pvtz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 38 + a2 11 + b1 23 + b2 23 + Caching 1-el integrals General Information @@ -2493,303 +2601,314 @@ ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - Time after variat. SCF: 9.6 - Time prior to 1st pass: 9.6 + Time after variat. SCF: 9.3 + Time prior to 1st pass: 9.3 - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 28 Max. records in file = 20851 + Max. records in memory = 28 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.330D+04 #integrals = 3.247D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 1 moved= 2 time= 0.0 - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 111204 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 14.46 14459701 - Stack Space remaining (MW): 16.38 16383078 + Heap Space remaining (MW): 11.18 11182901 + Stack Space remaining (MW): 13.11 13106278 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -40.0598277881 -5.32D+01 1.68D-05 1.60D-05 10.2 + d= 0,ls=0.0,diis 1 -40.0598277884 -5.32D+01 1.68D-05 1.60D-05 10.0 1.59D-05 1.59D-05 - d= 0,ls=0.0,diis 2 -40.0598322978 -4.51D-06 3.43D-06 2.00D-07 10.6 + d= 0,ls=0.0,diis 2 -40.0598322981 -4.51D-06 3.43D-06 2.00D-07 10.3 3.07D-06 1.73D-07 - d= 0,ls=0.0,diis 3 -40.0598324220 -1.24D-07 7.35D-07 1.78D-08 11.0 + d= 0,ls=0.0,diis 3 -40.0598324223 -1.24D-07 7.35D-07 1.78D-08 10.7 6.53D-07 1.48D-08 - Total DFT energy = -40.059832422017 - One electron energy = -75.532557736263 - Coulomb energy = 28.871385224223 - Exchange-Corr. energy = -6.546099776874 - Nuclear repulsion energy = 13.147439866897 + Total DFT energy = -40.059832422280 + One electron energy = -75.532557766022 + Coulomb energy = 28.871385238334 + Exchange-Corr. energy = -6.546099779099 + Nuclear repulsion energy = 13.147439884507 - Numeric. integr. density = 9.000000368190 + Numeric. integr. density = 9.000000368213 Total iterative time = 1.4s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 0.0 + b2 1.0 1.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.086891D+01 Symmetry=a1 - MO Center= -2.5D-20, -4.8D-21, 1.1D-01, r^2= 2.8D-02 + MO Center= -1.9D-18, 4.6D-17, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.990862 1 C s + 1 0.990862 1 C s Vector 2 Occ=1.000000D+00 E=-1.185476D+00 Symmetry=a1 - MO Center= 2.3D-16, 2.4D-16, -2.3D-01, r^2= 8.8D-01 + MO Center= -3.9D-17, 1.0D-16, 2.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.416178 1 C s Vector 3 Occ=1.000000D+00 E=-8.745326D-01 Symmetry=a1 - MO Center= -2.0D-18, 2.9D-17, 9.8D-02, r^2= 1.2D+00 + MO Center= -1.8D-17, 8.2D-18, -9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.235481 1 C pz 10 0.213779 1 C pz - 37 -0.185368 2 H s 52 -0.185368 3 H s - 2 0.179248 1 C s + 37 0.185368 2 H s 52 0.185368 3 H s + 2 -0.179248 1 C s Vector 4 Occ=1.000000D+00 E=-8.170427D-01 Symmetry=b2 - MO Center= 3.5D-18, 5.0D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= -1.0D-18, -5.3D-17, -3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.284546 1 C py 9 0.277297 1 C py 67 0.217983 4 H s 82 -0.217983 5 H s Vector 5 Occ=1.000000D+00 E=-7.290930D-01 Symmetry=b1 - MO Center= 3.6D-15, 2.3D-18, -2.1D-01, r^2= 1.1D+00 + MO Center= 2.0D-17, 5.8D-19, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.373595 1 C px 5 0.294933 1 C px - 37 -0.225944 2 H s 52 0.225944 3 H s + 37 0.225944 2 H s 52 -0.225944 3 H s 11 0.169625 1 C px Vector 6 Occ=0.000000D+00 E=-2.056386D-01 Symmetry=a1 - MO Center= -1.4D-16, -1.7D-16, -9.0D-01, r^2= 3.3D+00 + MO Center= -5.6D-17, -4.7D-17, 9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.233339 1 C s 38 -0.948028 2 H s - 53 -0.948028 3 H s 13 -0.550512 1 C pz + 53 -0.948028 3 H s 13 0.550512 1 C pz 68 -0.392238 4 H s 83 -0.392238 5 H s - 2 0.298447 1 C s 10 -0.212675 1 C pz + 2 0.298447 1 C s 10 0.212675 1 C pz 23 -0.176896 1 C dyy 20 -0.157583 1 C dxx Vector 7 Occ=0.000000D+00 E=-1.706027D-01 Symmetry=b1 - MO Center= -7.7D-16, 6.4D-19, -6.9D-01, r^2= 2.6D+00 + MO Center= 1.9D-16, -9.0D-19, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.404314 2 H s 53 -1.404314 3 H s - 11 0.727826 1 C px 37 0.364466 2 H s - 52 -0.364466 3 H s 8 0.246804 1 C px - 5 0.218949 1 C px + 11 -0.727826 1 C px 37 0.364466 2 H s + 52 -0.364466 3 H s 8 -0.246804 1 C px + 5 -0.218949 1 C px Vector 8 Occ=0.000000D+00 E=-1.096564D-01 Symmetry=a1 - MO Center= -9.6D-17, -2.0D-15, 4.2D-01, r^2= 4.3D+00 + MO Center= -6.0D-17, -4.3D-16, -4.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.488397 4 H s 83 1.488397 5 H s - 4 -1.342200 1 C s 13 -1.183148 1 C pz - 53 -0.602907 3 H s 38 -0.602907 2 H s - 10 -0.282820 1 C pz 37 -0.221102 2 H s - 52 -0.221102 3 H s 7 -0.194489 1 C pz + 4 -1.342200 1 C s 13 1.183148 1 C pz + 38 -0.602907 2 H s 53 -0.602907 3 H s + 10 0.282820 1 C pz 37 -0.221102 2 H s + 52 -0.221102 3 H s 7 0.194489 1 C pz Vector 9 Occ=0.000000D+00 E=-8.701792D-02 Symmetry=b2 - MO Center= 8.5D-17, -1.9D-15, 7.4D-01, r^2= 4.1D+00 + MO Center= 1.2D-16, 2.0D-14, -7.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.930888 4 H s 83 1.930888 5 H s - 12 1.648511 1 C py 82 0.395989 5 H s - 67 -0.395989 4 H s 9 0.281936 1 C py - 6 0.192658 1 C py + 68 1.930888 4 H s 83 -1.930888 5 H s + 12 -1.648511 1 C py 67 0.395989 4 H s + 82 -0.395989 5 H s 9 -0.281936 1 C py + 6 -0.192658 1 C py Vector 10 Occ=0.000000D+00 E=-1.086862D-02 Symmetry=b2 - MO Center= 3.2D-18, -8.9D-16, -3.1D-01, r^2= 3.6D+00 + MO Center= 1.2D-16, -4.2D-14, 3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.536608 1 C py 67 -1.315251 4 H s - 82 1.315251 5 H s 24 0.358500 1 C dyz + 82 1.315251 5 H s 24 -0.358500 1 C dyz 73 0.182364 4 H py 88 0.182364 5 H py Vector 11 Occ=0.000000D+00 E=-1.156795D-03 Symmetry=a1 - MO Center= -3.8D-16, -2.4D-15, 4.7D-01, r^2= 3.9D+00 + MO Center= 8.3D-15, 3.3D-14, -4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.542080 1 C pz 52 1.153205 3 H s - 37 1.153205 2 H s 82 -0.668009 5 H s - 67 -0.668009 4 H s 25 -0.249054 1 C dzz - 10 0.243263 1 C pz 4 -0.229615 1 C s - 23 0.229142 1 C dyy 38 -0.202036 2 H s + 13 1.542080 1 C pz 37 -1.153205 2 H s + 52 -1.153205 3 H s 67 0.668009 4 H s + 82 0.668009 5 H s 25 0.249054 1 C dzz + 10 0.243263 1 C pz 4 0.229615 1 C s + 23 -0.229142 1 C dyy 38 0.202036 2 H s Vector 12 Occ=0.000000D+00 E= 1.670104D-02 Symmetry=b1 - MO Center= 3.4D-14, 6.5D-17, -2.2D-01, r^2= 4.3D+00 + MO Center= -2.7D-15, 3.4D-19, 2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.186893 2 H s 53 -1.186893 3 H s - 52 0.939543 3 H s 37 -0.939543 2 H s - 11 -0.820090 1 C px 8 0.554050 1 C px + 37 -0.939543 2 H s 52 0.939543 3 H s + 11 0.820090 1 C px 8 -0.554050 1 C px Vector 13 Occ=0.000000D+00 E= 5.492030D-02 Symmetry=a1 - MO Center= -2.8D-14, -1.1D-15, 3.8D-02, r^2= 2.9D+00 + MO Center= 2.6D-15, 3.5D-15, -3.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.095352 1 C s 82 -1.007313 5 H s - 67 -1.007313 4 H s 13 0.668245 1 C pz + 4 2.095352 1 C s 67 -1.007313 4 H s + 82 -1.007313 5 H s 13 -0.668245 1 C pz 25 -0.625237 1 C dzz 38 0.439684 2 H s 53 0.439684 3 H s 37 -0.361511 2 H s 52 -0.361511 3 H s 23 -0.276100 1 C dyy Vector 14 Occ=0.000000D+00 E= 1.538033D-01 Symmetry=a1 - MO Center= -3.8D-13, -4.1D-16, -9.7D-01, r^2= 4.4D+00 + MO Center= -2.8D-16, -5.3D-15, 9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -8.768153 1 C s 13 2.122016 1 C pz - 38 2.052454 2 H s 53 2.052454 3 H s - 23 1.343976 1 C dyy 20 1.171575 1 C dxx - 3 0.986387 1 C s 25 0.725436 1 C dzz - 68 0.656202 4 H s 83 0.656202 5 H s + 4 8.768153 1 C s 13 2.122016 1 C pz + 38 -2.052454 2 H s 53 -2.052454 3 H s + 23 -1.343976 1 C dyy 20 -1.171575 1 C dxx + 3 -0.986387 1 C s 25 -0.725436 1 C dzz + 68 -0.656202 4 H s 83 -0.656202 5 H s - Vector 15 Occ=0.000000D+00 E= 1.809359D-01 Symmetry=b1 - MO Center= 3.9D-13, -6.5D-17, -5.9D-01, r^2= 4.7D+00 + Vector 15 Occ=0.000000D+00 E= 1.809360D-01 Symmetry=b1 + MO Center= 8.5D-15, -1.6D-16, 5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.986153 3 H s 38 -2.986153 2 H s + 38 2.986153 2 H s 53 -2.986153 3 H s 11 -2.059588 1 C px 8 0.913428 1 C px - 22 0.595284 1 C dxz 31 -0.360104 1 C fxzz - 37 0.311706 2 H s 52 -0.311706 3 H s - 59 0.274803 3 H pz 44 -0.274803 2 H pz + 22 -0.595284 1 C dxz 31 -0.360104 1 C fxzz + 37 -0.311706 2 H s 52 0.311706 3 H s + 44 -0.274803 2 H pz 59 0.274803 3 H pz Vector 16 Occ=0.000000D+00 E= 2.318684D-01 Symmetry=a1 - MO Center= -5.3D-15, -1.0D-12, 7.1D-01, r^2= 4.7D+00 + MO Center= 7.7D-16, -5.6D-15, -7.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.871949 1 C s 83 2.565651 5 H s - 68 2.565651 4 H s 13 -2.299881 1 C pz - 25 1.215321 1 C dzz 20 1.155197 1 C dxx - 3 0.673079 1 C s 53 -0.612080 3 H s - 38 -0.612080 2 H s 88 0.508441 5 H py + 4 5.871949 1 C s 68 -2.565651 4 H s + 83 -2.565651 5 H s 13 -2.299881 1 C pz + 25 -1.215321 1 C dzz 20 -1.155197 1 C dxx + 3 -0.673079 1 C s 38 0.612080 2 H s + 53 0.612080 3 H s 73 0.508441 4 H py Vector 17 Occ=0.000000D+00 E= 2.500989D-01 Symmetry=b2 - MO Center= 4.8D-16, 1.0D-12, 6.6D-01, r^2= 4.5D+00 + MO Center= 9.6D-15, 8.3D-15, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -3.303453 1 C py 68 2.927746 4 H s - 83 -2.927746 5 H s 24 -1.230345 1 C dyz - 73 -0.537742 4 H py 88 -0.537742 5 H py - 67 0.478613 4 H s 82 -0.478613 5 H s + 12 3.303453 1 C py 68 -2.927746 4 H s + 83 2.927746 5 H s 24 -1.230345 1 C dyz + 73 0.537742 4 H py 88 0.537742 5 H py + 67 -0.478613 4 H s 82 0.478613 5 H s 74 -0.331710 4 H pz 89 0.331710 5 H pz Vector 18 Occ=0.000000D+00 E= 2.570520D-01 Symmetry=a2 - MO Center= 2.0D-15, -1.2D-14, 1.0D-01, r^2= 1.8D+00 + MO Center= -9.9D-15, -2.4D-16, -1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.816358 1 C dxy 87 0.321011 5 H px - 72 -0.321011 4 H px 58 -0.291315 3 H py - 43 0.291315 2 H py + 21 0.816358 1 C dxy 72 0.321011 4 H px + 87 -0.321011 5 H px 43 0.291315 2 H py + 58 -0.291315 3 H py Vector 19 Occ=0.000000D+00 E= 4.667192D-01 Symmetry=a1 - MO Center= 6.2D-17, -5.2D-15, -3.6D-01, r^2= 2.5D+00 + MO Center= 9.2D-16, -3.8D-15, 3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.415180 1 C s 82 1.277662 5 H s - 67 1.277662 4 H s 37 1.220078 2 H s - 52 1.220078 3 H s 20 1.071293 1 C dxx - 83 0.563386 5 H s 68 0.563386 4 H s + 4 5.415180 1 C s 67 -1.277662 4 H s + 82 -1.277662 5 H s 37 -1.220078 2 H s + 52 -1.220078 3 H s 20 -1.071293 1 C dxx + 68 -0.563386 4 H s 83 -0.563386 5 H s 13 0.443115 1 C pz 42 -0.409316 2 H px Vector 20 Occ=0.000000D+00 E= 5.477569D-01 Symmetry=b2 - MO Center= -1.2D-15, -2.6D-15, -1.7D-01, r^2= 2.6D+00 + MO Center= 7.3D-17, -2.7D-16, 1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.352084 1 C py 82 1.038708 5 H s - 67 -1.038708 4 H s 43 -0.647116 2 H py + 12 1.352084 1 C py 67 -1.038708 4 H s + 82 1.038708 5 H s 43 -0.647116 2 H py 58 -0.647116 3 H py 9 0.487252 1 C py - 24 0.469845 1 C dyz 68 -0.429394 4 H s - 83 0.429394 5 H s 74 -0.407133 4 H pz + 24 -0.469845 1 C dyz 68 -0.429394 4 H s + 83 0.429394 5 H s 74 0.407133 4 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.085591D+01 Symmetry=a1 - MO Center= -4.1D-17, -3.4D-17, 1.1D-01, r^2= 2.8D-02 + MO Center= -2.7D-17, 3.5D-17, -1.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.991959 1 C s Vector 2 Occ=1.000000D+00 E=-1.122262D+00 Symmetry=a1 - MO Center= 5.8D-18, -1.3D-18, -2.0D-01, r^2= 9.1D-01 + MO Center= 4.5D-16, -8.6D-16, 2.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.408214 1 C s Vector 3 Occ=1.000000D+00 E=-8.545800D-01 Symmetry=a1 - MO Center= -5.4D-17, -5.7D-17, 7.8D-02, r^2= 1.2D+00 + MO Center= 8.7D-18, 4.9D-15, -7.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.238359 1 C pz 10 -0.212521 1 C pz + 7 0.238359 1 C pz 10 0.212521 1 C pz 37 0.181023 2 H s 52 0.181023 3 H s - 82 -0.155232 5 H s 67 -0.155232 4 H s + 67 -0.155232 4 H s 82 -0.155232 5 H s 2 -0.151941 1 C s Vector 4 Occ=1.000000D+00 E=-8.080589D-01 Symmetry=b2 - MO Center= -1.5D-17, 9.6D-16, 3.1D-01, r^2= 1.1D+00 + MO Center= 5.5D-17, -4.4D-15, -3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280434 1 C py 9 0.245614 1 C py - 82 -0.239179 5 H s 67 0.239179 4 H s + 67 0.239179 4 H s 82 -0.239179 5 H s Vector 5 Occ=0.000000D+00 E=-4.580126D-01 Symmetry=b1 - MO Center= -1.1D-17, 4.8D-19, -2.7D-01, r^2= 1.4D+00 + MO Center= -4.2D-16, -7.8D-19, 2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.275442 1 C px 5 0.253310 1 C px - 37 -0.250890 2 H s 52 0.250890 3 H s - 11 0.229465 1 C px 38 -0.181069 2 H s - 53 0.181069 3 H s + 37 0.250890 2 H s 52 -0.250890 3 H s + 11 0.229465 1 C px 38 0.181069 2 H s + 53 -0.181069 3 H s Vector 6 Occ=0.000000D+00 E=-1.891318D-01 Symmetry=a1 - MO Center= -5.3D-17, -2.7D-16, -9.4D-01, r^2= 3.5D+00 + MO Center= 1.7D-16, 8.2D-17, 9.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.404648 1 C s 38 0.999869 2 H s - 53 0.999869 3 H s 13 0.572828 1 C pz - 68 0.427245 4 H s 83 0.427245 5 H s - 2 -0.290643 1 C s 10 0.196370 1 C pz - 20 0.191460 1 C dxx 23 0.175391 1 C dyy + 4 2.404648 1 C s 38 -0.999869 2 H s + 53 -0.999869 3 H s 13 0.572828 1 C pz + 68 -0.427245 4 H s 83 -0.427245 5 H s + 2 0.290643 1 C s 10 0.196370 1 C pz + 20 -0.191460 1 C dxx 23 -0.175391 1 C dyy Vector 7 Occ=0.000000D+00 E=-1.143367D-01 Symmetry=b1 - MO Center= -3.9D-16, -5.2D-20, -6.4D-01, r^2= 3.0D+00 + MO Center= -1.5D-14, 1.5D-16, 6.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.686256 3 H s 38 -1.686256 2 H s - 11 -0.943819 1 C px 52 0.297066 3 H s - 37 -0.297066 2 H s 5 -0.208684 1 C px + 38 1.686256 2 H s 53 -1.686256 3 H s + 11 -0.943819 1 C px 37 0.297066 2 H s + 52 -0.297066 3 H s 5 -0.208684 1 C px Vector 8 Occ=0.000000D+00 E=-1.043692D-01 Symmetry=a1 - MO Center= -2.0D-16, -1.6D-15, 4.1D-01, r^2= 4.4D+00 + MO Center= 8.1D-15, 1.0D-13, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.512991 4 H s 83 -1.512991 5 H s - 4 1.336861 1 C s 13 1.210196 1 C pz - 38 0.619042 2 H s 53 0.619042 3 H s - 10 0.280279 1 C pz 37 0.225109 2 H s - 52 0.225109 3 H s 7 0.192882 1 C pz + 68 1.512991 4 H s 83 1.512991 5 H s + 4 -1.336861 1 C s 13 1.210196 1 C pz + 38 -0.619042 2 H s 53 -0.619042 3 H s + 10 0.280279 1 C pz 37 -0.225109 2 H s + 52 -0.225109 3 H s 7 0.192882 1 C pz Vector 9 Occ=0.000000D+00 E=-8.297854D-02 Symmetry=b2 - MO Center= 1.5D-17, 2.9D-14, 7.7D-01, r^2= 4.1D+00 + MO Center= 1.4D-18, -8.7D-14, -7.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.959770 4 H s 83 -1.959770 5 H s @@ -2798,99 +2917,99 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.198827 1 C py Vector 10 Occ=0.000000D+00 E=-4.718940D-03 Symmetry=b2 - MO Center= 3.1D-15, 1.9D-14, -3.2D-01, r^2= 3.5D+00 + MO Center= -2.1D-18, -1.4D-14, 3.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.576229 1 C py 82 1.324203 5 H s - 67 -1.324203 4 H s 24 0.344962 1 C dyz + 12 1.576229 1 C py 67 -1.324203 4 H s + 82 1.324203 5 H s 24 -0.344962 1 C dyz 73 0.180243 4 H py 88 0.180243 5 H py Vector 11 Occ=0.000000D+00 E= 2.166067D-03 Symmetry=a1 - MO Center= 1.3D-16, -8.5D-15, 5.8D-01, r^2= 3.7D+00 + MO Center= -2.0D-15, -2.8D-16, -5.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.621529 1 C pz 37 1.150683 2 H s - 52 1.150683 3 H s 67 -0.724326 4 H s - 82 -0.724326 5 H s 25 -0.280044 1 C dzz - 4 -0.267162 1 C s 10 0.248529 1 C pz - 23 0.245479 1 C dyy 68 0.159794 4 H s + 13 1.621529 1 C pz 37 -1.150683 2 H s + 52 -1.150683 3 H s 67 0.724326 4 H s + 82 0.724326 5 H s 25 0.280044 1 C dzz + 4 0.267162 1 C s 10 0.248529 1 C pz + 23 -0.245479 1 C dyy 68 -0.159794 4 H s Vector 12 Occ=0.000000D+00 E= 4.723364D-02 Symmetry=b1 - MO Center= -6.5D-16, -7.0D-20, -3.0D-01, r^2= 4.3D+00 + MO Center= 1.7D-15, -4.5D-19, 3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.276192 2 H s 53 -1.276192 3 H s 37 -1.018108 2 H s 52 1.018108 3 H s - 11 -0.766146 1 C px 8 0.603483 1 C px - 26 -0.153462 1 C fxxx + 11 0.766146 1 C px 8 -0.603483 1 C px + 26 0.153462 1 C fxxx Vector 13 Occ=0.000000D+00 E= 8.507144D-02 Symmetry=a1 - MO Center= 4.5D-16, -1.0D-14, -4.5D-02, r^2= 3.0D+00 + MO Center= 1.1D-15, -4.5D-16, 4.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.255698 1 C s 82 -1.031351 5 H s - 67 -1.031351 4 H s 13 0.727726 1 C pz - 25 -0.621320 1 C dzz 53 0.524278 3 H s - 38 0.524278 2 H s 52 -0.457782 3 H s - 37 -0.457782 2 H s 83 -0.288903 5 H s + 4 2.255698 1 C s 67 -1.031351 4 H s + 82 -1.031351 5 H s 13 -0.727726 1 C pz + 25 -0.621320 1 C dzz 38 0.524278 2 H s + 53 0.524278 3 H s 37 -0.457782 2 H s + 52 -0.457782 3 H s 68 -0.288903 4 H s Vector 14 Occ=0.000000D+00 E= 1.726831D-01 Symmetry=a1 - MO Center= -3.4D-16, -1.8D-14, -9.5D-01, r^2= 4.3D+00 + MO Center= 7.7D-15, 9.2D-16, 9.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -9.106158 1 C s 13 2.099813 1 C pz - 53 2.041811 3 H s 38 2.041811 2 H s - 23 1.396903 1 C dyy 20 1.247443 1 C dxx - 3 1.020709 1 C s 25 0.768169 1 C dzz - 83 0.673648 5 H s 68 0.673648 4 H s + 4 9.106158 1 C s 13 2.099813 1 C pz + 38 -2.041811 2 H s 53 -2.041811 3 H s + 23 -1.396903 1 C dyy 20 -1.247443 1 C dxx + 3 -1.020709 1 C s 25 -0.768169 1 C dzz + 68 -0.673648 4 H s 83 -0.673648 5 H s Vector 15 Occ=0.000000D+00 E= 2.240403D-01 Symmetry=b1 - MO Center= -1.8D-15, 8.2D-18, -4.9D-01, r^2= 4.3D+00 + MO Center= -4.7D-15, -4.3D-19, 4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.824728 2 H s 53 -2.824728 3 H s - 11 2.043415 1 C px 8 -0.987544 1 C px - 22 -0.683603 1 C dxz 31 0.384474 1 C fxzz - 44 0.323672 2 H pz 59 -0.323672 3 H pz + 11 -2.043415 1 C px 8 0.987544 1 C px + 22 -0.683603 1 C dxz 31 -0.384474 1 C fxzz + 44 -0.323672 2 H pz 59 0.323672 3 H pz 37 -0.252077 2 H s 52 0.252077 3 H s Vector 16 Occ=0.000000D+00 E= 2.386307D-01 Symmetry=a1 - MO Center= -1.2D-15, 3.9D-14, 7.1D-01, r^2= 4.6D+00 + MO Center= 1.1D-16, 1.9D-15, -7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.846746 1 C s 68 2.545641 4 H s - 83 2.545641 5 H s 13 -2.263169 1 C pz - 25 1.234182 1 C dzz 20 1.150151 1 C dxx - 3 0.680294 1 C s 38 -0.580472 2 H s - 53 -0.580472 3 H s 88 0.514801 5 H py + 4 5.846746 1 C s 68 -2.545641 4 H s + 83 -2.545641 5 H s 13 -2.263169 1 C pz + 25 -1.234182 1 C dzz 20 -1.150151 1 C dxx + 3 -0.680294 1 C s 38 0.580472 2 H s + 53 0.580472 3 H s 73 0.514801 4 H py Vector 17 Occ=0.000000D+00 E= 2.546370D-01 Symmetry=b2 - MO Center= 4.6D-18, -3.2D-14, 6.4D-01, r^2= 4.4D+00 + MO Center= 2.7D-15, 2.2D-14, -6.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.310744 1 C py 83 2.916453 5 H s - 68 -2.916453 4 H s 24 1.239294 1 C dyz - 88 0.547339 5 H py 73 0.547339 4 H py - 82 0.503331 5 H s 67 -0.503331 4 H s - 89 -0.338522 5 H pz 74 0.338522 4 H pz + 12 3.310744 1 C py 68 -2.916453 4 H s + 83 2.916453 5 H s 24 -1.239294 1 C dyz + 73 0.547339 4 H py 88 0.547339 5 H py + 67 -0.503331 4 H s 82 0.503331 5 H s + 74 -0.338522 4 H pz 89 0.338522 5 H pz Vector 18 Occ=0.000000D+00 E= 2.899569D-01 Symmetry=a2 - MO Center= -2.9D-15, -7.9D-17, 1.5D-01, r^2= 1.9D+00 + MO Center= -2.6D-15, -1.1D-16, -1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.725702 1 C dxy 72 -0.372881 4 H px - 87 0.372881 5 H px 43 0.283218 2 H py + 21 0.725702 1 C dxy 72 0.372881 4 H px + 87 -0.372881 5 H px 43 0.283218 2 H py 58 -0.283218 3 H py Vector 19 Occ=0.000000D+00 E= 5.001677D-01 Symmetry=a1 - MO Center= -3.7D-16, -6.2D-15, -4.1D-01, r^2= 2.4D+00 + MO Center= 3.4D-15, 8.8D-16, 4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.908782 1 C s 82 -1.203916 5 H s - 67 -1.203916 4 H s 37 -1.178764 2 H s + 4 4.908782 1 C s 67 -1.203916 4 H s + 82 -1.203916 5 H s 37 -1.178764 2 H s 52 -1.178764 3 H s 20 -0.993320 1 C dxx - 83 -0.552804 5 H s 68 -0.552804 4 H s - 57 -0.437152 3 H px 42 0.437152 2 H px + 68 -0.552804 4 H s 83 -0.552804 5 H s + 42 -0.437152 2 H px 57 0.437152 3 H px alpha - beta orbital overlaps @@ -2954,13 +3073,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.08889577 + x = 0.00000000 y = 0.00000000 z = -0.08889577 moments of inertia (a.u.) ------------------ - 15.898586708467 0.000000000000 0.000000000000 - 0.000000000000 11.571335583425 0.000000000000 - 0.000000000000 0.000000000000 8.747391149764 + 15.898586653627 0.000000000000 0.000000000000 + 0.000000000000 11.571335521764 0.000000000000 + 0.000000000000 0.000000000000 8.747391161582 Multipole analysis of the density --------------------------------- @@ -2971,17 +3090,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.566363 -0.131700 -0.570928 0.136264 + 1 0 0 1 0.566363 0.131700 0.570928 -0.136264 2 2 0 0 -4.358629 -4.394786 -2.156753 2.192910 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.723432 -5.334024 -4.875972 6.486564 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -2.287950 -6.275052 -5.150768 9.137871 + 2 0 0 2 -2.287950 -6.275052 -5.150768 9.137870 - Parallel integral file used 77 records with 0 large values + Parallel integral file used 76 records with 0 large values Line search: step= 1.00 grad=-3.8D-05 hess= 1.3D-05 energy= -40.059832 mode=downhill @@ -2999,11 +3118,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00000000 0.00000000 0.11585199 - 2 H 1.0000 -0.55479621 0.00000000 -0.92552740 - 3 H 1.0000 0.55479621 0.00000000 -0.92552740 - 4 H 1.0000 0.00000000 0.95343143 0.61747180 - 5 H 1.0000 0.00000000 -0.95343143 0.61747180 + 1 C 6.0000 0.00000000 0.00000000 -0.11585199 + 2 H 1.0000 0.55479621 0.00000000 0.92552739 + 3 H 1.0000 -0.55479621 0.00000000 0.92552739 + 4 H 1.0000 0.00000000 0.95343143 -0.61747180 + 5 H 1.0000 0.00000000 -0.95343143 -0.61747180 Atomic Mass ----------- @@ -3012,13 +3131,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 H 1.007825 - Effective nuclear repulsion energy (a.u.) 13.1463858509 + Effective nuclear repulsion energy (a.u.) 13.1463858734 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.1492898107 + 0.0000000000 0.0000000000 -0.1492898125 Symmetry information -------------------- @@ -3040,6 +3159,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C cc-pvtz 10 35 4s3p2d1f + H cc-pvtz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 38 + a2 11 + b1 23 + b2 23 + Caching 1-el integrals General Information @@ -3137,414 +3274,425 @@ ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - Time after variat. SCF: 11.1 - Time prior to 1st pass: 11.1 + Time after variat. SCF: 10.8 + Time prior to 1st pass: 10.8 - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 28 Max. records in file = 20851 + Max. records in memory = 28 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.330D+04 #integrals = 3.247D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 4 moved= 0 time= 0.0 - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 111204 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 14.46 14459701 - Stack Space remaining (MW): 16.38 16383078 + Heap Space remaining (MW): 11.18 11182901 + Stack Space remaining (MW): 13.11 13106278 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -40.0598344992 -5.32D+01 8.64D-06 4.25D-06 11.7 + d= 0,ls=0.0,diis 1 -40.0598344994 -5.32D+01 8.64D-06 4.25D-06 11.5 8.12D-06 4.21D-06 - d= 0,ls=0.0,diis 2 -40.0598357013 -1.20D-06 1.77D-06 5.15D-08 12.1 + d= 0,ls=0.0,diis 2 -40.0598357015 -1.20D-06 1.77D-06 5.15D-08 11.8 1.56D-06 4.52D-08 - d= 0,ls=0.0,diis 3 -40.0598357343 -3.30D-08 3.80D-07 4.58D-09 12.5 + d= 0,ls=0.0,diis 3 -40.0598357345 -3.30D-08 3.80D-07 4.58D-09 12.2 3.35D-07 3.69D-09 - Total DFT energy = -40.059835734281 - One electron energy = -75.530750134659 - Coulomb energy = 28.870563097268 - Exchange-Corr. energy = -6.546034547796 - Nuclear repulsion energy = 13.146385850906 + Total DFT energy = -40.059835734531 + One electron energy = -75.530750172930 + Coulomb energy = 28.870563115547 + Exchange-Corr. energy = -6.546034550565 + Nuclear repulsion energy = 13.146385873416 - Numeric. integr. density = 9.000000334580 + Numeric. integr. density = 9.000000334581 Total iterative time = 1.4s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 0.0 + b2 1.0 1.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.086891D+01 Symmetry=a1 - MO Center= 1.8D-17, 2.4D-17, 1.2D-01, r^2= 2.8D-02 + MO Center= 8.0D-18, -1.6D-17, -1.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.990885 1 C s Vector 2 Occ=1.000000D+00 E=-1.185187D+00 Symmetry=a1 - MO Center= 6.5D-18, -7.8D-18, -2.3D-01, r^2= 8.8D-01 + MO Center= -5.6D-16, 5.9D-16, 2.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.416394 1 C s Vector 3 Occ=1.000000D+00 E=-8.740995D-01 Symmetry=a1 - MO Center= -6.0D-19, -1.2D-17, 9.6D-02, r^2= 1.2D+00 + MO Center= 2.7D-16, 1.3D-15, -9.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.235444 1 C pz 10 -0.213804 1 C pz + 7 0.235444 1 C pz 10 0.213804 1 C pz 37 0.185887 2 H s 52 0.185887 3 H s 2 -0.178969 1 C s Vector 4 Occ=1.000000D+00 E=-8.176531D-01 Symmetry=b2 - MO Center= 9.6D-20, -2.9D-17, 3.0D-01, r^2= 1.1D+00 + MO Center= 4.2D-17, -1.4D-15, -3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.284616 1 C py 9 0.277046 1 C py 67 0.217942 4 H s 82 -0.217942 5 H s Vector 5 Occ=1.000000D+00 E=-7.289417D-01 Symmetry=b1 - MO Center= -3.4D-16, -3.7D-17, -2.1D-01, r^2= 1.1D+00 + MO Center= 9.4D-17, -4.6D-20, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.373651 1 C px 5 0.294828 1 C px - 37 -0.225904 2 H s 52 0.225904 3 H s + 37 0.225904 2 H s 52 -0.225904 3 H s 11 0.169701 1 C px Vector 6 Occ=0.000000D+00 E=-2.057394D-01 Symmetry=a1 - MO Center= 1.2D-14, -2.8D-15, -9.0D-01, r^2= 3.3D+00 + MO Center= 2.2D-16, 2.2D-16, 9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.229484 1 C s 53 -0.947372 3 H s - 38 -0.947372 2 H s 13 -0.552010 1 C pz - 83 -0.391061 5 H s 68 -0.391061 4 H s - 2 0.297993 1 C s 10 -0.213476 1 C pz + 4 2.229484 1 C s 38 -0.947372 2 H s + 53 -0.947372 3 H s 13 0.552010 1 C pz + 68 -0.391061 4 H s 83 -0.391061 5 H s + 2 0.297993 1 C s 10 0.213476 1 C pz 23 -0.176624 1 C dyy 20 -0.157420 1 C dxx Vector 7 Occ=0.000000D+00 E=-1.709978D-01 Symmetry=b1 - MO Center= -1.2D-14, -2.6D-18, -6.9D-01, r^2= 2.6D+00 + MO Center= 6.0D-16, 7.4D-19, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.399774 2 H s 53 1.399774 3 H s - 11 -0.726101 1 C px 37 -0.364508 2 H s - 52 0.364508 3 H s 8 -0.247209 1 C px + 38 1.399774 2 H s 53 -1.399774 3 H s + 11 -0.726101 1 C px 37 0.364508 2 H s + 52 -0.364508 3 H s 8 -0.247209 1 C px 5 -0.219093 1 C px Vector 8 Occ=0.000000D+00 E=-1.097966D-01 Symmetry=a1 - MO Center= 3.1D-15, -4.8D-16, 4.2D-01, r^2= 4.3D+00 + MO Center= -8.2D-17, -3.5D-17, -4.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.488030 4 H s 83 -1.488030 5 H s - 4 1.351616 1 C s 13 1.179601 1 C pz - 53 0.598469 3 H s 38 0.598469 2 H s - 10 0.281960 1 C pz 52 0.221727 3 H s - 37 0.221727 2 H s 7 0.194297 1 C pz + 68 1.488030 4 H s 83 1.488030 5 H s + 4 -1.351616 1 C s 13 1.179601 1 C pz + 38 -0.598469 2 H s 53 -0.598469 3 H s + 10 0.281960 1 C pz 37 -0.221727 2 H s + 52 -0.221727 3 H s 7 0.194297 1 C pz Vector 9 Occ=0.000000D+00 E=-8.659242D-02 Symmetry=b2 - MO Center= 7.7D-19, 8.1D-15, 7.5D-01, r^2= 4.1D+00 + MO Center= -1.9D-16, 8.3D-15, -7.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.938788 4 H s 83 1.938788 5 H s - 12 1.651938 1 C py 67 -0.393983 4 H s - 82 0.393983 5 H s 9 0.283094 1 C py - 6 0.192704 1 C py + 68 1.938788 4 H s 83 -1.938788 5 H s + 12 -1.651938 1 C py 67 0.393983 4 H s + 82 -0.393983 5 H s 9 -0.283094 1 C py + 6 -0.192704 1 C py Vector 10 Occ=0.000000D+00 E=-1.083555D-02 Symmetry=b2 - MO Center= -1.0D-16, 6.5D-15, -3.2D-01, r^2= 3.6D+00 + MO Center= -2.2D-19, -2.1D-17, 3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.547636 1 C py 67 1.317863 4 H s - 82 -1.317863 5 H s 24 -0.357567 1 C dyz - 73 -0.183301 4 H py 88 -0.183301 5 H py + 12 1.547636 1 C py 67 -1.317863 4 H s + 82 1.317863 5 H s 24 -0.357567 1 C dyz + 73 0.183301 4 H py 88 0.183301 5 H py Vector 11 Occ=0.000000D+00 E=-1.207249D-03 Symmetry=a1 - MO Center= -5.2D-15, -4.6D-15, 4.8D-01, r^2= 3.9D+00 + MO Center= -1.8D-16, -1.2D-15, -4.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.534970 1 C pz 52 -1.149125 3 H s - 37 -1.149125 2 H s 67 0.672901 4 H s + 13 1.534970 1 C pz 37 -1.149125 2 H s + 52 -1.149125 3 H s 67 0.672901 4 H s 82 0.672901 5 H s 25 0.252434 1 C dzz - 10 -0.241484 1 C pz 23 -0.226819 1 C dyy + 10 0.241484 1 C pz 23 -0.226819 1 C dyy 4 0.212201 1 C s 38 0.206553 2 H s Vector 12 Occ=0.000000D+00 E= 1.675949D-02 Symmetry=b1 - MO Center= -1.0D-15, -8.1D-19, -2.2D-01, r^2= 4.3D+00 + MO Center= 6.7D-16, 2.1D-19, 2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.187589 2 H s 53 -1.187589 3 H s 37 -0.939644 2 H s 52 0.939644 3 H s - 11 -0.819357 1 C px 8 0.554113 1 C px + 11 0.819357 1 C px 8 -0.554113 1 C px Vector 13 Occ=0.000000D+00 E= 5.499857D-02 Symmetry=a1 - MO Center= 5.6D-15, -2.0D-15, 3.0D-02, r^2= 2.9D+00 + MO Center= -1.4D-16, -5.0D-16, -3.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.096146 1 C s 82 1.002971 5 H s - 67 1.002971 4 H s 13 -0.655852 1 C pz - 25 0.624141 1 C dzz 38 -0.440503 2 H s - 53 -0.440503 3 H s 52 0.369624 3 H s - 37 0.369624 2 H s 23 0.275930 1 C dyy + 4 2.096146 1 C s 67 -1.002971 4 H s + 82 -1.002971 5 H s 13 -0.655852 1 C pz + 25 -0.624141 1 C dzz 38 0.440503 2 H s + 53 0.440503 3 H s 37 -0.369625 2 H s + 52 -0.369625 3 H s 23 -0.275930 1 C dyy Vector 14 Occ=0.000000D+00 E= 1.536344D-01 Symmetry=a1 - MO Center= -6.2D-15, -4.9D-15, -9.7D-01, r^2= 4.4D+00 + MO Center= 1.2D-15, -4.3D-15, 9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -8.755215 1 C s 13 2.128660 1 C pz - 38 2.050766 2 H s 53 2.050766 3 H s - 23 1.340069 1 C dyy 20 1.169002 1 C dxx - 3 0.984406 1 C s 25 0.724588 1 C dzz - 83 0.653237 5 H s 68 0.653237 4 H s + 4 8.755215 1 C s 13 2.128660 1 C pz + 38 -2.050766 2 H s 53 -2.050766 3 H s + 23 -1.340069 1 C dyy 20 -1.169002 1 C dxx + 3 -0.984406 1 C s 25 -0.724588 1 C dzz + 68 -0.653237 4 H s 83 -0.653237 5 H s Vector 15 Occ=0.000000D+00 E= 1.807036D-01 Symmetry=b1 - MO Center= 1.3D-14, -1.7D-16, -5.8D-01, r^2= 4.7D+00 + MO Center= -1.6D-14, 3.7D-16, 5.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -2.981434 2 H s 53 2.981434 3 H s + 38 2.981434 2 H s 53 -2.981434 3 H s 11 -2.058882 1 C px 8 0.914063 1 C px - 22 0.593747 1 C dxz 31 -0.359907 1 C fxzz - 37 0.313002 2 H s 52 -0.313002 3 H s - 59 0.274028 3 H pz 44 -0.274028 2 H pz + 22 -0.593747 1 C dxz 31 -0.359907 1 C fxzz + 37 -0.313002 2 H s 52 0.313002 3 H s + 44 -0.274028 2 H pz 59 0.274028 3 H pz Vector 16 Occ=0.000000D+00 E= 2.318232D-01 Symmetry=a1 - MO Center= -1.2D-14, 4.6D-13, 7.1D-01, r^2= 4.7D+00 + MO Center= 4.4D-15, 2.6D-15, -7.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.891714 1 C s 68 -2.566966 4 H s - 83 -2.566966 5 H s 13 2.290206 1 C pz + 83 -2.566966 5 H s 13 -2.290206 1 C pz 25 -1.219467 1 C dzz 20 -1.157409 1 C dxx - 3 -0.674156 1 C s 53 0.607322 3 H s - 38 0.607322 2 H s 73 0.508845 4 H py + 3 -0.674156 1 C s 38 0.607322 2 H s + 53 0.607322 3 H s 73 0.508845 4 H py Vector 17 Occ=0.000000D+00 E= 2.505985D-01 Symmetry=b2 - MO Center= 4.9D-15, -4.7D-13, 6.6D-01, r^2= 4.5D+00 + MO Center= 1.0D-14, 1.0D-14, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.312634 1 C py 83 2.933451 5 H s - 68 -2.933451 4 H s 24 1.229115 1 C dyz - 88 0.540290 5 H py 73 0.540290 4 H py - 82 0.483624 5 H s 67 -0.483624 4 H s - 89 -0.331359 5 H pz 74 0.331359 4 H pz + 12 3.312634 1 C py 68 -2.933451 4 H s + 83 2.933451 5 H s 24 -1.229115 1 C dyz + 73 0.540290 4 H py 88 0.540290 5 H py + 67 -0.483624 4 H s 82 0.483624 5 H s + 74 -0.331359 4 H pz 89 0.331359 5 H pz Vector 18 Occ=0.000000D+00 E= 2.568658D-01 Symmetry=a2 - MO Center= -4.8D-15, 1.5D-16, 1.0D-01, r^2= 1.8D+00 + MO Center= -1.0D-14, -4.9D-16, -1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.814639 1 C dxy 87 -0.321365 5 H px - 72 0.321365 4 H px 58 0.291501 3 H py - 43 -0.291501 2 H py + 21 0.814639 1 C dxy 72 0.321365 4 H px + 87 -0.321365 5 H px 43 0.291501 2 H py + 58 -0.291501 3 H py Vector 19 Occ=0.000000D+00 E= 4.665510D-01 Symmetry=a1 - MO Center= -4.7D-15, 6.1D-15, -3.6D-01, r^2= 2.5D+00 + MO Center= 8.9D-15, -1.6D-14, 3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.422236 1 C s 67 1.278481 4 H s - 82 1.278481 5 H s 52 1.221724 3 H s - 37 1.221724 2 H s 20 1.070926 1 C dxx - 68 0.563933 4 H s 83 0.563933 5 H s - 13 0.450448 1 C pz 57 0.409241 3 H px + 4 5.422236 1 C s 67 -1.278481 4 H s + 82 -1.278481 5 H s 37 -1.221724 2 H s + 52 -1.221724 3 H s 20 -1.070926 1 C dxx + 68 -0.563933 4 H s 83 -0.563933 5 H s + 13 0.450448 1 C pz 42 -0.409241 2 H px Vector 20 Occ=0.000000D+00 E= 5.483608D-01 Symmetry=b2 - MO Center= 2.2D-15, -4.6D-15, -1.6D-01, r^2= 2.6D+00 + MO Center= -2.1D-15, 2.5D-14, 1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.347803 1 C py 67 -1.036974 4 H s - 82 1.036974 5 H s 58 -0.645938 3 H py - 43 -0.645938 2 H py 9 0.490827 1 C py - 24 0.469322 1 C dyz 83 0.430110 5 H s - 68 -0.430110 4 H s 89 0.410200 5 H pz + 82 1.036974 5 H s 43 -0.645938 2 H py + 58 -0.645938 3 H py 9 0.490827 1 C py + 24 -0.469322 1 C dyz 68 -0.430110 4 H s + 83 0.430110 5 H s 74 0.410200 4 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.085593D+01 Symmetry=a1 - MO Center= 1.8D-17, -2.4D-17, 1.2D-01, r^2= 2.8D-02 + MO Center= -1.7D-17, -3.2D-17, -1.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.991980 1 C s Vector 2 Occ=1.000000D+00 E=-1.122036D+00 Symmetry=a1 - MO Center= -2.3D-18, 3.0D-16, -2.0D-01, r^2= 9.1D-01 + MO Center= -9.3D-17, 1.5D-15, 2.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.408454 1 C s Vector 3 Occ=1.000000D+00 E=-8.541004D-01 Symmetry=a1 - MO Center= 1.1D-17, 1.2D-15, 7.6D-02, r^2= 1.2D+00 + MO Center= 3.0D-16, -2.2D-14, -7.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.238344 1 C pz 10 0.212616 1 C pz - 52 -0.181515 3 H s 37 -0.181515 2 H s - 82 0.154995 5 H s 67 0.154995 4 H s - 2 0.151603 1 C s + 37 0.181515 2 H s 52 0.181515 3 H s + 67 -0.154995 4 H s 82 -0.154995 5 H s + 2 -0.151603 1 C s Vector 4 Occ=1.000000D+00 E=-8.086769D-01 Symmetry=b2 - MO Center= -9.5D-18, -8.0D-15, 3.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-19, 2.0D-14, -3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280525 1 C py 9 0.245373 1 C py - 82 -0.239119 5 H s 67 0.239119 4 H s + 67 0.239119 4 H s 82 -0.239119 5 H s Vector 5 Occ=0.000000D+00 E=-4.579851D-01 Symmetry=b1 - MO Center= 5.6D-15, -6.7D-18, -2.7D-01, r^2= 1.4D+00 + MO Center= -8.3D-16, 7.8D-17, 2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.275422 1 C px 5 -0.253201 1 C px - 52 -0.250778 3 H s 37 0.250778 2 H s - 11 -0.229431 1 C px 38 0.181161 2 H s + 8 0.275422 1 C px 5 0.253201 1 C px + 37 0.250778 2 H s 52 -0.250778 3 H s + 11 0.229431 1 C px 38 0.181161 2 H s 53 -0.181161 3 H s Vector 6 Occ=0.000000D+00 E=-1.892365D-01 Symmetry=a1 - MO Center= 1.5D-14, 5.3D-15, -9.4D-01, r^2= 3.5D+00 + MO Center= -1.0D-17, -5.3D-18, 9.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.400673 1 C s 53 -0.999298 3 H s - 38 -0.999298 2 H s 13 -0.574642 1 C pz - 83 -0.425847 5 H s 68 -0.425847 4 H s - 2 0.290186 1 C s 10 -0.197130 1 C pz + 4 2.400673 1 C s 38 -0.999298 2 H s + 53 -0.999298 3 H s 13 0.574642 1 C pz + 68 -0.425847 4 H s 83 -0.425847 5 H s + 2 0.290186 1 C s 10 0.197130 1 C pz 20 -0.191246 1 C dxx 23 -0.175089 1 C dyy Vector 7 Occ=0.000000D+00 E=-1.146490D-01 Symmetry=b1 - MO Center= -1.0D-14, 9.8D-19, -6.4D-01, r^2= 3.0D+00 + MO Center= -2.0D-14, 1.3D-16, 6.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.681272 2 H s 53 1.681272 3 H s - 11 -0.942014 1 C px 37 -0.297027 2 H s - 52 0.297027 3 H s 5 -0.208879 1 C px + 38 1.681272 2 H s 53 -1.681272 3 H s + 11 -0.942014 1 C px 37 0.297027 2 H s + 52 -0.297027 3 H s 5 -0.208879 1 C px Vector 8 Occ=0.000000D+00 E=-1.044991D-01 Symmetry=a1 - MO Center= 3.0D-16, 3.4D-15, 4.1D-01, r^2= 4.4D+00 + MO Center= 1.7D-14, 9.0D-15, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.512741 4 H s 83 1.512741 5 H s - 4 -1.346596 1 C s 13 -1.206618 1 C pz - 53 -0.614574 3 H s 38 -0.614574 2 H s - 10 -0.279450 1 C pz 52 -0.225723 3 H s - 37 -0.225723 2 H s 7 -0.192677 1 C pz + 4 -1.346596 1 C s 13 1.206618 1 C pz + 38 -0.614574 2 H s 53 -0.614574 3 H s + 10 0.279450 1 C pz 37 -0.225723 2 H s + 52 -0.225723 3 H s 7 0.192677 1 C pz Vector 9 Occ=0.000000D+00 E=-8.258198D-02 Symmetry=b2 - MO Center= -2.1D-18, 9.4D-15, 7.7D-01, r^2= 4.1D+00 + MO Center= 8.5D-17, 7.8D-16, -7.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.967366 4 H s 83 1.967366 5 H s - 12 1.644202 1 C py 67 -0.349788 4 H s - 82 0.349788 5 H s 9 0.268288 1 C py - 6 0.198814 1 C py + 68 1.967366 4 H s 83 -1.967366 5 H s + 12 -1.644202 1 C py 67 0.349788 4 H s + 82 -0.349788 5 H s 9 -0.268288 1 C py + 6 -0.198814 1 C py Vector 10 Occ=0.000000D+00 E=-4.649777D-03 Symmetry=b2 - MO Center= -4.3D-18, -1.0D-14, -3.3D-01, r^2= 3.5D+00 + MO Center= 2.3D-19, 8.6D-15, 3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.587939 1 C py 67 1.326853 4 H s - 82 -1.326853 5 H s 24 -0.344197 1 C dyz - 73 -0.181230 4 H py 88 -0.181230 5 H py + 12 1.587939 1 C py 67 -1.326853 4 H s + 82 1.326853 5 H s 24 -0.344197 1 C dyz + 73 0.181230 4 H py 88 0.181230 5 H py - Vector 11 Occ=0.000000D+00 E= 2.089225D-03 Symmetry=a1 - MO Center= 6.3D-16, 2.4D-15, 5.9D-01, r^2= 3.7D+00 + Vector 11 Occ=0.000000D+00 E= 2.089224D-03 Symmetry=a1 + MO Center= 7.2D-16, 3.3D-15, -5.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.613156 1 C pz 52 -1.146813 3 H s - 37 -1.146813 2 H s 67 0.727378 4 H s + 13 1.613156 1 C pz 37 -1.146813 2 H s + 52 -1.146813 3 H s 67 0.727378 4 H s 82 0.727378 5 H s 25 0.282229 1 C dzz - 4 0.252789 1 C s 10 -0.246414 1 C pz - 23 -0.243696 1 C dyy 83 -0.165351 5 H s + 4 0.252789 1 C s 10 0.246414 1 C pz + 23 -0.243696 1 C dyy 68 -0.165351 4 H s Vector 12 Occ=0.000000D+00 E= 4.727127D-02 Symmetry=b1 - MO Center= -5.1D-15, -6.8D-19, -3.0D-01, r^2= 4.3D+00 + MO Center= 3.0D-16, -3.5D-19, 3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.276976 2 H s 53 -1.276976 3 H s - 52 1.018118 3 H s 37 -1.018118 2 H s - 11 -0.765244 1 C px 8 0.603418 1 C px - 26 -0.153340 1 C fxxx 29 -0.150081 1 C fxyy + 37 -1.018118 2 H s 52 1.018118 3 H s + 11 0.765244 1 C px 8 -0.603418 1 C px + 26 0.153340 1 C fxxx 29 0.150081 1 C fxyy Vector 13 Occ=0.000000D+00 E= 8.519197D-02 Symmetry=a1 - MO Center= -1.9D-15, -9.7D-16, -5.1D-02, r^2= 3.0D+00 + MO Center= 1.1D-15, -3.9D-15, 5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.252686 1 C s 82 1.027728 5 H s - 67 1.027728 4 H s 13 -0.719439 1 C pz - 25 0.620477 1 C dzz 38 -0.525836 2 H s - 53 -0.525836 3 H s 52 0.463451 3 H s - 37 0.463451 2 H s 83 0.289514 5 H s + 4 2.252686 1 C s 67 -1.027728 4 H s + 82 -1.027728 5 H s 13 -0.719439 1 C pz + 25 -0.620477 1 C dzz 38 0.525836 2 H s + 53 0.525836 3 H s 37 -0.463451 2 H s + 52 -0.463451 3 H s 68 -0.289514 4 H s Vector 14 Occ=0.000000D+00 E= 1.725107D-01 Symmetry=a1 - MO Center= -2.6D-15, 1.0D-15, -9.5D-01, r^2= 4.3D+00 + MO Center= -1.4D-13, 3.3D-14, 9.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -9.093690 1 C s 13 2.107297 1 C pz - 53 2.040155 3 H s 38 2.040155 2 H s - 23 1.393029 1 C dyy 20 1.244811 1 C dxx - 3 1.018685 1 C s 25 0.767312 1 C dzz - 83 0.670173 5 H s 68 0.670173 4 H s + 4 9.093690 1 C s 13 2.107297 1 C pz + 38 -2.040155 2 H s 53 -2.040155 3 H s + 23 -1.393029 1 C dyy 20 -1.244811 1 C dxx + 3 -1.018685 1 C s 25 -0.767312 1 C dzz + 68 -0.670173 4 H s 83 -0.670173 5 H s Vector 15 Occ=0.000000D+00 E= 2.237460D-01 Symmetry=b1 - MO Center= -4.1D-15, -3.1D-18, -4.9D-01, r^2= 4.3D+00 + MO Center= 1.1D-13, -7.5D-16, 4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.820304 2 H s 53 -2.820304 3 H s - 11 2.042870 1 C px 8 -0.988497 1 C px - 22 -0.681710 1 C dxz 31 0.384305 1 C fxzz - 44 0.322770 2 H pz 59 -0.322770 3 H pz - 52 0.253667 3 H s 37 -0.253667 2 H s + 11 -2.042870 1 C px 8 0.988497 1 C px + 22 -0.681710 1 C dxz 31 -0.384305 1 C fxzz + 44 -0.322770 2 H pz 59 0.322770 3 H pz + 37 -0.253667 2 H s 52 0.253667 3 H s Vector 16 Occ=0.000000D+00 E= 2.385990D-01 Symmetry=a1 - MO Center= 2.8D-17, 1.5D-16, 7.1D-01, r^2= 4.6D+00 + MO Center= 2.6D-14, -2.8D-14, -7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.868733 1 C s 68 -2.547079 4 H s - 83 -2.547079 5 H s 13 2.253044 1 C pz + 83 -2.547079 5 H s 13 -2.253044 1 C pz 25 -1.238482 1 C dzz 20 -1.152694 1 C dxx 3 -0.681658 1 C s 38 0.575118 2 H s 53 0.575118 3 H s 73 0.515233 4 H py Vector 17 Occ=0.000000D+00 E= 2.551355D-01 Symmetry=b2 - MO Center= -2.1D-16, -2.9D-14, 6.4D-01, r^2= 4.4D+00 + MO Center= -1.3D-17, -4.7D-15, -6.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -3.319828 1 C py 83 -2.922212 5 H s - 68 2.922212 4 H s 24 -1.237980 1 C dyz - 88 -0.549909 5 H py 73 -0.549909 4 H py - 82 -0.508271 5 H s 67 0.508271 4 H s - 89 0.338158 5 H pz 74 -0.338158 4 H pz + 12 3.319828 1 C py 68 -2.922212 4 H s + 83 2.922212 5 H s 24 -1.237980 1 C dyz + 73 0.549909 4 H py 88 0.549909 5 H py + 67 -0.508271 4 H s 82 0.508271 5 H s + 74 -0.338158 4 H pz 89 0.338158 5 H pz Vector 18 Occ=0.000000D+00 E= 2.897772D-01 Symmetry=a2 - MO Center= -1.4D-16, -3.5D-15, 1.5D-01, r^2= 1.9D+00 + MO Center= -3.2D-17, 4.1D-16, -1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.723818 1 C dxy 87 0.373239 5 H px - 72 -0.373239 4 H px 43 0.283478 2 H py + 21 0.723818 1 C dxy 72 0.373239 4 H px + 87 -0.373239 5 H px 43 0.283478 2 H py 58 -0.283478 3 H py Vector 19 Occ=0.000000D+00 E= 4.999352D-01 Symmetry=a1 - MO Center= -1.8D-15, 2.6D-15, -4.1D-01, r^2= 2.4D+00 + MO Center= 2.1D-15, 6.6D-15, 4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -4.915931 1 C s 67 1.204567 4 H s - 82 1.204567 5 H s 37 1.180187 2 H s - 52 1.180187 3 H s 20 0.993079 1 C dxx - 68 0.553403 4 H s 83 0.553403 5 H s - 57 0.437042 3 H px 42 -0.437042 2 H px + 4 4.915931 1 C s 67 -1.204567 4 H s + 82 -1.204567 5 H s 37 -1.180187 2 H s + 52 -1.180187 3 H s 20 -0.993079 1 C dxx + 68 -0.553403 4 H s 83 -0.553403 5 H s + 42 -0.437042 2 H px 57 0.437042 3 H px Vector 20 Occ=0.000000D+00 E= 5.535533D-01 Symmetry=b2 - MO Center= 3.9D-16, 3.5D-16, -1.4D-01, r^2= 2.6D+00 + MO Center= -3.3D-15, -7.3D-15, 1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.196375 1 C py 67 0.922161 4 H s - 82 -0.922161 5 H s 58 0.630168 3 H py - 43 0.630168 2 H py 9 -0.450611 1 C py - 89 -0.440917 5 H pz 74 0.440917 4 H pz - 24 -0.406778 1 C dyz 68 0.381173 4 H s + 12 1.196375 1 C py 67 -0.922161 4 H s + 82 0.922161 5 H s 43 -0.630168 2 H py + 58 -0.630168 3 H py 9 0.450611 1 C py + 74 0.440917 4 H pz 89 -0.440917 5 H pz + 24 -0.406778 1 C dyz 68 -0.381173 4 H s alpha - beta orbital overlaps @@ -3608,13 +3756,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09068201 + x = 0.00000000 y = 0.00000000 z = -0.09068201 moments of inertia (a.u.) ------------------ - 15.896775390146 0.000000000000 0.000000000000 - 0.000000000000 11.569093177766 0.000000000000 - 0.000000000000 0.000000000000 8.758763883544 + 15.896775327818 0.000000000000 0.000000000000 + 0.000000000000 11.569093107149 0.000000000000 + 0.000000000000 0.000000000000 8.758763884186 Multipole analysis of the density --------------------------------- @@ -3625,7 +3773,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.566135 -0.139184 -0.576241 0.149290 + 1 0 0 1 0.566135 0.139184 0.576241 -0.149290 2 2 0 0 -4.356573 -4.397277 -2.157635 2.198339 2 1 1 0 0.000000 0.000000 0.000000 0.000000 @@ -3635,7 +3783,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -2.295601 -6.274370 -5.149853 9.128622 - Parallel integral file used 77 records with 0 large values + Parallel integral file used 76 records with 0 large values @@ -3657,23 +3805,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C 0.000000 0.000000 0.218929 0.000000 0.000000 0.000517 - 2 H -1.048413 0.000000 -1.748993 -0.000372 0.000000 -0.000409 - 3 H 1.048413 0.000000 -1.748993 0.000372 0.000000 -0.000409 - 4 H 0.000000 1.801724 1.166853 0.000000 -0.000570 0.000151 - 5 H 0.000000 -1.801724 1.166853 0.000000 0.000570 0.000151 + 1 C 0.000000 0.000000 -0.218929 0.000000 0.000000 -0.000517 + 2 H 1.048413 0.000000 1.748993 0.000372 0.000000 0.000409 + 3 H -1.048413 0.000000 1.748993 -0.000372 0.000000 0.000409 + 4 H 0.000000 1.801724 -1.166853 0.000000 -0.000570 -0.000151 + 5 H 0.000000 -1.801724 -1.166853 0.000000 0.000570 -0.000151 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.83 | + | CPU | 0.00 | 0.81 | ---------------------------------------- - | WALL | 0.00 | 0.83 | + | WALL | 0.00 | 0.82 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.05983573 -2.9D-05 0.00054 0.00033 0.00360 0.00769 14.5 +@ 2 -40.05983573 -2.9D-05 0.00054 0.00033 0.00360 0.00769 17.1 @@ -3704,6 +3852,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C cc-pvtz 10 35 4s3p2d1f + H cc-pvtz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 38 + a2 11 + b1 23 + b2 23 + Caching 1-el integrals General Information @@ -3801,403 +3967,414 @@ ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - Time after variat. SCF: 13.9 - Time prior to 1st pass: 13.9 + Time after variat. SCF: 13.7 + Time prior to 1st pass: 13.7 - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 28 Max. records in file = 20851 + Max. records in memory = 28 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.330D+04 #integrals = 3.247D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 4 moved= 1 time= 0.0 - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 111204 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 14.46 14459701 - Stack Space remaining (MW): 16.38 16383078 + Heap Space remaining (MW): 11.18 11182901 + Stack Space remaining (MW): 13.11 13106278 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -40.0598382573 -5.32D+01 7.27D-06 4.46D-06 14.5 + d= 0,ls=0.0,diis 1 -40.0598382576 -5.32D+01 7.27D-06 4.46D-06 14.3 5.95D-06 4.22D-06 - d= 0,ls=0.0,diis 2 -40.0598395292 -1.27D-06 2.92D-06 6.92D-08 14.9 + d= 0,ls=0.0,diis 2 -40.0598395295 -1.27D-06 2.92D-06 6.92D-08 14.7 1.01D-06 2.74D-08 - d= 0,ls=0.0,diis 3 -40.0598395808 -5.15D-08 5.85D-07 6.08D-09 15.3 + d= 0,ls=0.0,diis 3 -40.0598395810 -5.15D-08 5.85D-07 6.08D-09 15.1 5.66D-07 9.29D-09 - Total DFT energy = -40.059839580782 - One electron energy = -75.533107489199 - Coulomb energy = 28.871265599415 - Exchange-Corr. energy = -6.546194092718 - Nuclear repulsion energy = 13.148196401721 + Total DFT energy = -40.059839581033 + One electron energy = -75.533107524642 + Coulomb energy = 28.871265616671 + Exchange-Corr. energy = -6.546194095313 + Nuclear repulsion energy = 13.148196422250 - Numeric. integr. density = 9.000000261823 + Numeric. integr. density = 9.000000261839 Total iterative time = 1.4s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 0.0 + b2 1.0 1.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.086900D+01 Symmetry=a1 - MO Center= 1.3D-17, -1.5D-17, 1.2D-01, r^2= 2.8D-02 + MO Center= 2.6D-18, -1.6D-17, -1.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.990883 1 C s + 1 0.990883 1 C s Vector 2 Occ=1.000000D+00 E=-1.185612D+00 Symmetry=a1 - MO Center= -9.4D-17, 6.1D-17, -2.3D-01, r^2= 8.8D-01 + MO Center= 1.7D-15, 3.7D-18, 2.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.416086 1 C s + 2 0.416086 1 C s Vector 3 Occ=1.000000D+00 E=-8.740113D-01 Symmetry=a1 - MO Center= -7.7D-17, 2.7D-16, 9.8D-02, r^2= 1.2D+00 + MO Center= 4.5D-16, 9.8D-15, -9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.235237 1 C pz 10 0.213644 1 C pz - 37 -0.185775 2 H s 52 -0.185775 3 H s - 2 0.179839 1 C s + 37 0.185775 2 H s 52 0.185775 3 H s + 2 -0.179839 1 C s Vector 4 Occ=1.000000D+00 E=-8.179366D-01 Symmetry=b2 - MO Center= 8.8D-18, 1.5D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= -4.4D-17, -1.0D-14, -3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.284559 1 C py 9 0.276969 1 C py - 82 -0.217865 5 H s 67 0.217865 4 H s + 67 0.217865 4 H s 82 -0.217865 5 H s Vector 5 Occ=1.000000D+00 E=-7.287197D-01 Symmetry=b1 - MO Center= -4.0D-15, 2.1D-19, -2.1D-01, r^2= 1.1D+00 + MO Center= -2.3D-15, 3.0D-16, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.374046 1 C px 5 -0.295081 1 C px - 52 -0.225635 3 H s 37 0.225635 2 H s - 11 -0.169917 1 C px + 8 0.374046 1 C px 5 0.295081 1 C px + 37 0.225635 2 H s 52 -0.225635 3 H s + 11 0.169917 1 C px Vector 6 Occ=0.000000D+00 E=-2.057381D-01 Symmetry=a1 - MO Center= -4.6D-16, -1.4D-16, -9.0D-01, r^2= 3.3D+00 + MO Center= 7.4D-16, 1.7D-16, 9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.229933 1 C s 38 0.947203 2 H s - 53 0.947203 3 H s 13 0.552534 1 C pz - 68 0.391556 4 H s 83 0.391556 5 H s - 2 -0.297896 1 C s 10 0.213715 1 C pz - 23 0.176705 1 C dyy 20 0.157425 1 C dxx + 4 2.229933 1 C s 38 -0.947203 2 H s + 53 -0.947203 3 H s 13 0.552534 1 C pz + 68 -0.391556 4 H s 83 -0.391556 5 H s + 2 0.297896 1 C s 10 0.213715 1 C pz + 23 -0.176705 1 C dyy 20 -0.157425 1 C dxx Vector 7 Occ=0.000000D+00 E=-1.706001D-01 Symmetry=b1 - MO Center= 1.1D-16, 9.3D-19, -6.9D-01, r^2= 2.6D+00 + MO Center= -4.0D-15, -3.8D-20, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.405441 2 H s 53 -1.405441 3 H s - 11 0.726407 1 C px 52 -0.364449 3 H s - 37 0.364449 2 H s 8 0.246942 1 C px - 5 0.218848 1 C px + 11 -0.726407 1 C px 37 0.364449 2 H s + 52 -0.364449 3 H s 8 -0.246942 1 C px + 5 -0.218848 1 C px Vector 8 Occ=0.000000D+00 E=-1.101095D-01 Symmetry=a1 - MO Center= 2.6D-15, 1.6D-14, 4.1D-01, r^2= 4.3D+00 + MO Center= -1.4D-17, 5.5D-16, -4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.483932 4 H s 83 -1.483932 5 H s - 4 1.346739 1 C s 13 1.177976 1 C pz - 53 0.597670 3 H s 38 0.597670 2 H s - 10 0.281957 1 C pz 52 0.222446 3 H s - 37 0.222446 2 H s 7 0.194392 1 C pz + 68 1.483932 4 H s 83 1.483932 5 H s + 4 -1.346739 1 C s 13 1.177976 1 C pz + 38 -0.597670 2 H s 53 -0.597670 3 H s + 10 0.281957 1 C pz 37 -0.222446 2 H s + 52 -0.222446 3 H s 7 0.194392 1 C pz Vector 9 Occ=0.000000D+00 E=-8.655715D-02 Symmetry=b2 - MO Center= 5.2D-19, -2.6D-14, 7.5D-01, r^2= 4.1D+00 + MO Center= -2.1D-16, -2.5D-14, -7.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -1.940193 5 H s 68 1.940193 4 H s - 12 -1.651669 1 C py 82 -0.391761 5 H s - 67 0.391761 4 H s 9 -0.283164 1 C py + 68 1.940193 4 H s 83 -1.940193 5 H s + 12 -1.651669 1 C py 67 0.391761 4 H s + 82 -0.391761 5 H s 9 -0.283164 1 C py 6 -0.192962 1 C py Vector 10 Occ=0.000000D+00 E=-1.072404D-02 Symmetry=b2 - MO Center= 1.5D-17, 9.6D-15, -3.2D-01, r^2= 3.6D+00 + MO Center= 1.0D-17, -5.9D-16, 3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.554232 1 C py 82 1.318683 5 H s - 67 -1.318683 4 H s 24 0.356189 1 C dyz - 88 0.183903 5 H py 73 0.183903 4 H py + 12 1.554232 1 C py 67 -1.318683 4 H s + 82 1.318683 5 H s 24 -0.356189 1 C dyz + 73 0.183903 4 H py 88 0.183903 5 H py Vector 11 Occ=0.000000D+00 E=-1.449233D-03 Symmetry=a1 - MO Center= 3.3D-16, 8.1D-16, 4.8D-01, r^2= 3.9D+00 + MO Center= -6.3D-18, 3.0D-15, -4.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.528478 1 C pz 37 1.146048 2 H s - 52 1.146048 3 H s 67 -0.674048 4 H s - 82 -0.674048 5 H s 25 -0.253304 1 C dzz - 10 0.240617 1 C pz 23 0.226351 1 C dyy - 4 -0.212434 1 C s 53 -0.208938 3 H s + 13 1.528478 1 C pz 37 -1.146048 2 H s + 52 -1.146048 3 H s 67 0.674048 4 H s + 82 0.674048 5 H s 25 0.253304 1 C dzz + 10 0.240617 1 C pz 23 -0.226351 1 C dyy + 4 0.212434 1 C s 38 0.208938 2 H s Vector 12 Occ=0.000000D+00 E= 1.687914D-02 Symmetry=b1 - MO Center= -2.2D-14, 3.6D-16, -2.2D-01, r^2= 4.3D+00 + MO Center= -2.2D-14, 1.1D-15, 2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.186353 3 H s 38 -1.186353 2 H s - 37 0.939435 2 H s 52 -0.939435 3 H s + 38 1.186353 2 H s 53 -1.186353 3 H s + 37 -0.939435 2 H s 52 0.939435 3 H s 11 0.821447 1 C px 8 -0.555018 1 C px Vector 13 Occ=0.000000D+00 E= 5.482367D-02 Symmetry=a1 - MO Center= 1.6D-14, 1.7D-15, 2.8D-02, r^2= 2.9D+00 + MO Center= 1.6D-14, 6.4D-15, -2.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.093821 1 C s 67 1.001527 4 H s - 82 1.001527 5 H s 13 -0.642940 1 C pz - 25 0.623891 1 C dzz 53 -0.437047 3 H s - 38 -0.437047 2 H s 52 0.373339 3 H s - 37 0.373339 2 H s 23 0.276033 1 C dyy + 4 2.093821 1 C s 67 -1.001527 4 H s + 82 -1.001527 5 H s 13 -0.642940 1 C pz + 25 -0.623891 1 C dzz 38 0.437047 2 H s + 53 0.437047 3 H s 37 -0.373339 2 H s + 52 -0.373339 3 H s 23 -0.276033 1 C dyy Vector 14 Occ=0.000000D+00 E= 1.535906D-01 Symmetry=a1 - MO Center= -4.2D-14, -7.3D-15, -9.7D-01, r^2= 4.4D+00 + MO Center= 4.8D-16, 5.8D-15, 9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -8.754043 1 C s 13 2.136137 1 C pz - 38 2.052358 2 H s 53 2.052358 3 H s - 23 1.339102 1 C dyy 20 1.168532 1 C dxx - 3 0.983358 1 C s 25 0.722266 1 C dzz - 83 0.650981 5 H s 68 0.650981 4 H s + 4 8.754043 1 C s 13 2.136137 1 C pz + 38 -2.052358 2 H s 53 -2.052358 3 H s + 23 -1.339102 1 C dyy 20 -1.168532 1 C dxx + 3 -0.983358 1 C s 25 -0.722266 1 C dzz + 68 -0.650981 4 H s 83 -0.650981 5 H s Vector 15 Occ=0.000000D+00 E= 1.809124D-01 Symmetry=b1 - MO Center= 4.0D-14, 7.0D-18, -5.9D-01, r^2= 4.7D+00 + MO Center= 2.4D-15, -4.6D-19, 5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.987835 3 H s 38 2.987835 2 H s - 11 2.057662 1 C px 8 -0.913627 1 C px - 22 -0.593960 1 C dxz 31 0.359773 1 C fxzz + 38 2.987835 2 H s 53 -2.987835 3 H s + 11 -2.057662 1 C px 8 0.913627 1 C px + 22 -0.593960 1 C dxz 31 -0.359773 1 C fxzz 37 -0.313445 2 H s 52 0.313445 3 H s - 59 -0.274276 3 H pz 44 0.274276 2 H pz + 44 -0.274276 2 H pz 59 0.274276 3 H pz Vector 16 Occ=0.000000D+00 E= 2.314533D-01 Symmetry=a1 - MO Center= 4.1D-16, -5.4D-16, 7.0D-01, r^2= 4.7D+00 + MO Center= 5.0D-15, 1.7D-14, -7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.895390 1 C s 83 2.565164 5 H s - 68 2.565164 4 H s 13 -2.283160 1 C pz - 25 1.223695 1 C dzz 20 1.157809 1 C dxx - 3 0.675718 1 C s 53 -0.605379 3 H s - 38 -0.605379 2 H s 73 -0.508696 4 H py + 4 5.895390 1 C s 68 -2.565164 4 H s + 83 -2.565164 5 H s 13 -2.283160 1 C pz + 25 -1.223695 1 C dzz 20 -1.157809 1 C dxx + 3 -0.675718 1 C s 38 0.605379 2 H s + 53 0.605379 3 H s 73 0.508696 4 H py Vector 17 Occ=0.000000D+00 E= 2.505894D-01 Symmetry=b2 - MO Center= 9.8D-16, -6.8D-15, 6.6D-01, r^2= 4.5D+00 + MO Center= 9.8D-15, 2.8D-15, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.317911 1 C py 83 2.934678 5 H s - 68 -2.934678 4 H s 24 1.224127 1 C dyz - 88 0.540932 5 H py 73 0.540932 4 H py - 82 0.482933 5 H s 67 -0.482933 4 H s - 89 -0.329752 5 H pz 74 0.329752 4 H pz + 12 3.317911 1 C py 68 -2.934678 4 H s + 83 2.934678 5 H s 24 -1.224127 1 C dyz + 73 0.540932 4 H py 88 0.540932 5 H py + 67 -0.482933 4 H s 82 0.482933 5 H s + 74 -0.329752 4 H pz 89 0.329752 5 H pz Vector 18 Occ=0.000000D+00 E= 2.567068D-01 Symmetry=a2 - MO Center= 4.5D-17, 3.7D-15, 1.0D-01, r^2= 1.8D+00 + MO Center= -1.0D-14, -9.0D-16, -1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.813261 1 C dxy 72 0.322122 4 H px - 87 -0.322122 5 H px 43 -0.291390 2 H py - 58 0.291390 3 H py + 87 -0.322122 5 H px 43 0.291390 2 H py + 58 -0.291390 3 H py Vector 19 Occ=0.000000D+00 E= 4.673690D-01 Symmetry=a1 - MO Center= 5.2D-15, 2.5D-15, -3.6D-01, r^2= 2.5D+00 + MO Center= 1.3D-14, -2.4D-15, 3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.414368 1 C s 67 1.278032 4 H s - 82 1.278032 5 H s 37 1.222338 2 H s - 52 1.222338 3 H s 20 1.072707 1 C dxx - 68 0.562126 4 H s 83 0.562126 5 H s - 13 0.453305 1 C pz 57 0.409827 3 H px + 4 5.414368 1 C s 67 -1.278032 4 H s + 82 -1.278032 5 H s 37 -1.222338 2 H s + 52 -1.222338 3 H s 20 -1.072707 1 C dxx + 68 -0.562126 4 H s 83 -0.562126 5 H s + 13 0.453305 1 C pz 42 -0.409827 2 H px Vector 20 Occ=0.000000D+00 E= 5.486959D-01 Symmetry=b2 - MO Center= 3.5D-15, 2.4D-15, -1.6D-01, r^2= 2.6D+00 + MO Center= -7.4D-16, 2.6D-15, 1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.339937 1 C py 82 -1.031854 5 H s - 67 1.031854 4 H s 58 0.644781 3 H py - 43 0.644781 2 H py 9 -0.493065 1 C py - 24 -0.464078 1 C dyz 83 -0.427862 5 H s - 68 0.427862 4 H s 74 0.412913 4 H pz + 12 1.339937 1 C py 67 -1.031854 4 H s + 82 1.031854 5 H s 43 -0.644781 2 H py + 58 -0.644781 3 H py 9 0.493065 1 C py + 24 -0.464078 1 C dyz 68 -0.427862 4 H s + 83 0.427862 5 H s 74 0.412913 4 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.085599D+01 Symmetry=a1 - MO Center= -1.4D-20, -1.4D-19, 1.2D-01, r^2= 2.8D-02 + MO Center= -1.3D-17, -4.2D-18, -1.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.991978 1 C s Vector 2 Occ=1.000000D+00 E=-1.122463D+00 Symmetry=a1 - MO Center= 1.8D-16, 1.7D-17, -2.0D-01, r^2= 9.1D-01 + MO Center= -5.9D-18, 1.3D-17, 2.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.408048 1 C s Vector 3 Occ=1.000000D+00 E=-8.540501D-01 Symmetry=a1 - MO Center= -6.6D-17, 4.3D-16, 7.8D-02, r^2= 1.2D+00 + MO Center= -1.4D-17, -8.5D-18, -7.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.238090 1 C pz 10 0.212366 1 C pz - 52 -0.181402 3 H s 37 -0.181402 2 H s - 67 0.155162 4 H s 82 0.155162 5 H s - 2 0.152706 1 C s + 37 0.181402 2 H s 52 0.181402 3 H s + 67 -0.155162 4 H s 82 -0.155162 5 H s + 2 -0.152706 1 C s Vector 4 Occ=1.000000D+00 E=-8.089541D-01 Symmetry=b2 - MO Center= 2.2D-17, 4.3D-16, 3.1D-01, r^2= 1.1D+00 + MO Center= 8.7D-17, 4.5D-17, -3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.280462 1 C py 9 -0.245306 1 C py - 82 0.239023 5 H s 67 -0.239023 4 H s + 6 0.280462 1 C py 9 0.245306 1 C py + 67 0.239023 4 H s 82 -0.239023 5 H s Vector 5 Occ=0.000000D+00 E=-4.576770D-01 Symmetry=b1 - MO Center= -2.3D-16, -2.4D-17, -2.7D-01, r^2= 1.4D+00 + MO Center= 3.6D-16, 5.2D-17, 2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.275543 1 C px 5 0.253376 1 C px - 52 0.250831 3 H s 37 -0.250831 2 H s - 11 0.229760 1 C px 53 0.181525 3 H s - 38 -0.181525 2 H s + 37 0.250831 2 H s 52 -0.250831 3 H s + 11 0.229760 1 C px 38 0.181525 2 H s + 53 -0.181525 3 H s Vector 6 Occ=0.000000D+00 E=-1.892534D-01 Symmetry=a1 - MO Center= 1.2D-16, -4.9D-16, -9.4D-01, r^2= 3.5D+00 + MO Center= -2.4D-14, -9.3D-15, 9.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.400798 1 C s 53 0.999173 3 H s - 38 0.999173 2 H s 13 0.575403 1 C pz - 83 0.426108 5 H s 68 0.426108 4 H s - 2 -0.290077 1 C s 10 0.197436 1 C pz - 20 0.191245 1 C dxx 23 0.175026 1 C dyy + 4 2.400798 1 C s 38 -0.999173 2 H s + 53 -0.999173 3 H s 13 0.575403 1 C pz + 68 -0.426108 4 H s 83 -0.426108 5 H s + 2 0.290077 1 C s 10 0.197436 1 C pz + 20 -0.191245 1 C dxx 23 -0.175026 1 C dyy Vector 7 Occ=0.000000D+00 E=-1.143440D-01 Symmetry=b1 - MO Center= -1.8D-14, 5.0D-17, -6.4D-01, r^2= 3.0D+00 + MO Center= 1.1D-14, 4.8D-16, 6.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.687398 2 H s 53 -1.687398 3 H s - 11 0.942361 1 C px 52 -0.296938 3 H s - 37 0.296938 2 H s 5 0.208685 1 C px + 11 -0.942361 1 C px 37 0.296938 2 H s + 52 -0.296938 3 H s 5 -0.208685 1 C px Vector 8 Occ=0.000000D+00 E=-1.047903D-01 Symmetry=a1 - MO Center= 2.8D-14, 1.7D-14, 4.1D-01, r^2= 4.4D+00 + MO Center= 5.5D-15, -3.0D-13, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.508833 4 H s 83 -1.508833 5 H s - 4 1.342235 1 C s 13 1.205221 1 C pz - 53 0.613560 3 H s 38 0.613560 2 H s - 10 0.279413 1 C pz 52 0.226615 3 H s - 37 0.226615 2 H s 7 0.192767 1 C pz + 68 1.508833 4 H s 83 1.508833 5 H s + 4 -1.342235 1 C s 13 1.205221 1 C pz + 38 -0.613560 2 H s 53 -0.613560 3 H s + 10 0.279413 1 C pz 37 -0.226615 2 H s + 52 -0.226615 3 H s 7 0.192767 1 C pz Vector 9 Occ=0.000000D+00 E=-8.255936D-02 Symmetry=b2 - MO Center= -8.1D-17, 8.2D-15, 7.7D-01, r^2= 4.1D+00 + MO Center= 1.4D-16, 3.2D-13, -7.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.968610 4 H s 83 1.968610 5 H s - 12 1.644042 1 C py 67 -0.347808 4 H s - 82 0.347808 5 H s 9 0.268436 1 C py - 6 0.199006 1 C py + 68 1.968610 4 H s 83 -1.968610 5 H s + 12 -1.644042 1 C py 67 0.347808 4 H s + 82 -0.347808 5 H s 9 -0.268436 1 C py + 6 -0.199006 1 C py Vector 10 Occ=0.000000D+00 E=-4.528253D-03 Symmetry=b2 - MO Center= -1.1D-17, -2.4D-15, -3.3D-01, r^2= 3.5D+00 + MO Center= 2.5D-16, 2.2D-14, 3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.594275 1 C py 67 -1.327616 4 H s - 82 1.327616 5 H s 24 0.343049 1 C dyz + 82 1.327616 5 H s 24 -0.343049 1 C dyz 73 0.181855 4 H py 88 0.181855 5 H py Vector 11 Occ=0.000000D+00 E= 1.826697D-03 Symmetry=a1 - MO Center= -1.3D-15, 1.1D-14, 5.9D-01, r^2= 3.7D+00 + MO Center= -5.7D-15, -4.2D-14, -5.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.605367 1 C pz 52 1.143573 3 H s - 37 1.143573 2 H s 82 -0.728249 5 H s - 67 -0.728249 4 H s 25 -0.282960 1 C dzz - 4 -0.252984 1 C s 10 0.245498 1 C pz - 23 0.243088 1 C dyy 68 0.172840 4 H s + 13 1.605367 1 C pz 37 -1.143573 2 H s + 52 -1.143573 3 H s 67 0.728249 4 H s + 82 0.728249 5 H s 25 0.282960 1 C dzz + 4 0.252984 1 C s 10 0.245498 1 C pz + 23 -0.243088 1 C dyy 68 -0.172841 4 H s Vector 12 Occ=0.000000D+00 E= 4.741878D-02 Symmetry=b1 - MO Center= -1.8D-14, -4.5D-16, -3.0D-01, r^2= 4.3D+00 + MO Center= 1.7D-14, 4.4D-16, 3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.276269 3 H s 38 1.276269 2 H s - 52 1.017877 3 H s 37 -1.017877 2 H s - 11 -0.767126 1 C px 8 0.604461 1 C px - 26 -0.153616 1 C fxxx 29 -0.150397 1 C fxyy + 38 1.276269 2 H s 53 -1.276269 3 H s + 37 -1.017877 2 H s 52 1.017877 3 H s + 11 0.767126 1 C px 8 -0.604461 1 C px + 26 0.153616 1 C fxxx 29 0.150397 1 C fxyy Vector 13 Occ=0.000000D+00 E= 8.503774D-02 Symmetry=a1 - MO Center= 1.0D-14, -4.8D-15, -5.2D-02, r^2= 3.0D+00 + MO Center= -5.5D-15, 1.4D-15, 5.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.250745 1 C s 82 1.026377 5 H s - 67 1.026377 4 H s 13 -0.706281 1 C pz - 25 0.620346 1 C dzz 53 -0.522018 3 H s - 38 -0.522018 2 H s 52 0.466743 3 H s - 37 0.466743 2 H s 83 0.283669 5 H s + 4 2.250745 1 C s 67 -1.026377 4 H s + 82 -1.026377 5 H s 13 -0.706281 1 C pz + 25 -0.620346 1 C dzz 38 0.522018 2 H s + 53 0.522018 3 H s 37 -0.466743 2 H s + 52 -0.466743 3 H s 68 -0.283669 4 H s Vector 14 Occ=0.000000D+00 E= 1.724265D-01 Symmetry=a1 - MO Center= 1.1D-13, 6.7D-14, -9.5D-01, r^2= 4.3D+00 + MO Center= 5.4D-15, 6.4D-15, 9.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -9.087158 1 C s 13 2.117361 1 C pz - 53 2.042310 3 H s 38 2.042310 2 H s - 23 1.391987 1 C dyy 20 1.243405 1 C dxx - 3 1.017086 1 C s 25 0.763987 1 C dzz - 68 0.665749 4 H s 83 0.665749 5 H s + 4 9.087158 1 C s 13 2.117361 1 C pz + 38 -2.042310 2 H s 53 -2.042310 3 H s + 23 -1.391987 1 C dyy 20 -1.243405 1 C dxx + 3 -1.017086 1 C s 25 -0.763987 1 C dzz + 68 -0.665749 4 H s 83 -0.665749 5 H s Vector 15 Occ=0.000000D+00 E= 2.239864D-01 Symmetry=b1 - MO Center= -1.1D-13, -1.9D-19, -4.9D-01, r^2= 4.3D+00 + MO Center= -5.8D-15, -6.2D-16, 4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -2.826081 2 H s 53 2.826081 3 H s + 38 2.826081 2 H s 53 -2.826081 3 H s 11 -2.041702 1 C px 8 0.988201 1 C px - 22 0.681774 1 C dxz 31 -0.384203 1 C fxzz + 22 -0.681774 1 C dxz 31 -0.384203 1 C fxzz 44 -0.323088 2 H pz 59 0.323088 3 H pz - 52 -0.253960 3 H s 37 0.253960 2 H s + 37 -0.253960 2 H s 52 0.253960 3 H s Vector 16 Occ=0.000000D+00 E= 2.382204D-01 Symmetry=a1 - MO Center= 4.9D-15, -1.1D-14, 7.1D-01, r^2= 4.6D+00 + MO Center= 8.1D-15, -1.2D-15, -7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.879975 1 C s 83 -2.546020 5 H s - 68 -2.546020 4 H s 13 2.245172 1 C pz + 4 5.879975 1 C s 68 -2.546020 4 H s + 83 -2.546020 5 H s 13 -2.245172 1 C pz 25 -1.243407 1 C dzz 20 -1.154325 1 C dxx - 3 -0.684013 1 C s 53 0.572011 3 H s - 38 0.572011 2 H s 88 -0.515190 5 H py + 3 -0.684013 1 C s 38 0.572011 2 H s + 53 0.572011 3 H s 73 0.515190 4 H py Vector 17 Occ=0.000000D+00 E= 2.551333D-01 Symmetry=b2 - MO Center= -7.1D-16, -6.5D-14, 6.4D-01, r^2= 4.4D+00 + MO Center= 4.2D-15, 3.7D-14, -6.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -3.325120 1 C py 83 -2.923455 5 H s - 68 2.923455 4 H s 24 -1.232928 1 C dyz - 88 -0.550579 5 H py 73 -0.550579 4 H py - 82 -0.507563 5 H s 67 0.507563 4 H s - 89 0.336519 5 H pz 74 -0.336519 4 H pz + 12 3.325120 1 C py 68 -2.923455 4 H s + 83 2.923455 5 H s 24 -1.232928 1 C dyz + 73 0.550579 4 H py 88 0.550579 5 H py + 67 -0.507563 4 H s 82 0.507563 5 H s + 74 -0.336519 4 H pz 89 0.336519 5 H pz Vector 18 Occ=0.000000D+00 E= 2.896007D-01 Symmetry=a2 - MO Center= 1.1D-15, -2.2D-15, 1.5D-01, r^2= 1.9D+00 + MO Center= -4.6D-15, -1.1D-17, -1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.722227 1 C dxy 87 -0.373979 5 H px - 72 0.373979 4 H px 58 0.283446 3 H py - 43 -0.283446 2 H py + 21 0.722227 1 C dxy 72 0.373979 4 H px + 87 -0.373979 5 H px 43 0.283446 2 H py + 58 -0.283446 3 H py Vector 19 Occ=0.000000D+00 E= 5.007824D-01 Symmetry=a1 - MO Center= -1.9D-15, -6.2D-16, -4.1D-01, r^2= 2.4D+00 + MO Center= 1.4D-14, -1.5D-14, 4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -4.907264 1 C s 82 1.204282 5 H s - 67 1.204282 4 H s 52 1.179869 3 H s - 37 1.179869 2 H s 20 0.994406 1 C dxx - 83 0.551481 5 H s 68 0.551481 4 H s + 4 4.907264 1 C s 67 -1.204282 4 H s + 82 -1.204282 5 H s 37 -1.179870 2 H s + 52 -1.179870 3 H s 20 -0.994406 1 C dxx + 68 -0.551481 4 H s 83 -0.551481 5 H s 42 -0.437628 2 H px 57 0.437628 3 H px @@ -4262,13 +4439,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09171182 + x = 0.00000000 y = 0.00000000 z = -0.09171182 moments of inertia (a.u.) ------------------ - 15.902789487063 0.000000000000 0.000000000000 - 0.000000000000 11.544274735101 0.000000000000 - 0.000000000000 0.000000000000 8.767164004518 + 15.902789421665 0.000000000000 0.000000000000 + 0.000000000000 11.544274665253 0.000000000000 + 0.000000000000 0.000000000000 8.767164016694 Multipole analysis of the density --------------------------------- @@ -4279,7 +4456,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.565546 -0.144259 -0.578086 0.156799 + 1 0 0 1 0.565546 0.144259 0.578086 -0.156799 2 2 0 0 -4.362271 -4.393588 -2.155893 2.187210 2 1 1 0 0.000000 0.000000 0.000000 0.000000 @@ -4289,7 +4466,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -2.302495 -6.268990 -5.147720 9.114215 - Parallel integral file used 77 records with 0 large values + Parallel integral file used 76 records with 0 large values Line search: step= 1.00 grad=-5.9D-06 hess= 2.1D-06 energy= -40.059840 mode=accept @@ -4307,11 +4484,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00000000 0.00000000 0.11664677 - 2 H 1.0000 -0.55339009 0.00000000 -0.92485263 - 3 H 1.0000 0.55339009 0.00000000 -0.92485263 - 4 H 1.0000 0.00000000 0.95485954 0.61639965 - 5 H 1.0000 0.00000000 -0.95485954 0.61639965 + 1 C 6.0000 0.00000000 0.00000000 -0.11664677 + 2 H 1.0000 0.55339009 0.00000000 0.92485262 + 3 H 1.0000 -0.55339009 0.00000000 0.92485262 + 4 H 1.0000 0.00000000 0.95485954 -0.61639964 + 5 H 1.0000 0.00000000 -0.95485954 -0.61639964 Atomic Mass ----------- @@ -4320,13 +4497,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 H 1.007825 - Effective nuclear repulsion energy (a.u.) 13.1481964017 + Effective nuclear repulsion energy (a.u.) 13.1481964223 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.1567993395 + 0.0000000000 0.0000000000 -0.1567993451 Symmetry information -------------------- @@ -4349,9 +4526,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C cc-pvtz 10 35 4s3p2d1f + H cc-pvtz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 38 + a2 11 + b1 23 + b2 23 + + The DFT is already converged - Total DFT energy = -40.059839580782 + Total DFT energy = -40.059839581033 @@ -4373,23 +4568,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C 0.000000 0.000000 0.220430 0.000000 0.000000 0.000197 - 2 H -1.045756 0.000000 -1.747718 -0.000092 0.000000 -0.000153 - 3 H 1.045756 0.000000 -1.747718 0.000092 0.000000 -0.000153 - 4 H 0.000000 1.804423 1.164826 0.000000 -0.000173 0.000054 - 5 H 0.000000 -1.804423 1.164826 0.000000 0.000173 0.000054 + 1 C 0.000000 0.000000 -0.220430 0.000000 0.000000 -0.000197 + 2 H 1.045756 0.000000 1.747718 0.000092 0.000000 0.000153 + 3 H -1.045756 0.000000 1.747718 -0.000092 0.000000 0.000153 + 4 H 0.000000 1.804423 -1.164826 0.000000 -0.000173 -0.000054 + 5 H 0.000000 -1.804423 -1.164826 0.000000 0.000173 -0.000054 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.82 | + | CPU | 0.00 | 0.81 | ---------------------------------------- - | WALL | 0.00 | 0.83 | + | WALL | 0.00 | 0.82 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -40.05983958 -3.8D-06 0.00018 0.00010 0.00168 0.00269 17.4 +@ 3 -40.05983958 -3.8D-06 0.00018 0.00010 0.00168 0.00269 20.3 ok ok @@ -4405,7 +4600,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 Stretch 1 3 1.17939 0.00018 3 Stretch 1 4 1.07773 -0.00013 4 Stretch 1 5 1.07773 -0.00013 - 5 Bend 2 1 3 55.96697 0.00003 + 5 Bend 2 1 3 55.96698 0.00003 6 Bend 2 1 4 114.17292 0.00003 7 Bend 2 1 5 114.17292 0.00003 8 Bend 3 1 4 114.17292 0.00003 @@ -4420,6 +4615,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C cc-pvtz 10 35 4s3p2d1f + H cc-pvtz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 38 + a2 11 + b1 23 + b2 23 + Caching 1-el integrals General Information @@ -4517,403 +4730,414 @@ ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - Time after variat. SCF: 16.7 - Time prior to 1st pass: 16.7 + Time after variat. SCF: 16.5 + Time prior to 1st pass: 16.5 - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 28 Max. records in file = 20851 + Max. records in memory = 28 Max. records in file = 7259 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.330D+04 #integrals = 3.247D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 4 moved= 0 time= 0.0 - Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 7 Max. recs in file = 111204 + Max. records in memory = 7 Max. recs in file = 38716 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 14.46 14459701 - Stack Space remaining (MW): 16.38 16383078 + Heap Space remaining (MW): 11.18 11182901 + Stack Space remaining (MW): 13.11 13106278 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -40.0598398251 -5.32D+01 2.38D-06 6.57D-07 17.3 + d= 0,ls=0.0,diis 1 -40.0598398254 -5.32D+01 2.38D-06 6.57D-07 17.1 2.21D-06 6.64D-07 - d= 0,ls=0.0,diis 2 -40.0598399812 -1.56D-07 8.01D-07 7.13D-09 17.7 + d= 0,ls=0.0,diis 2 -40.0598399815 -1.56D-07 8.01D-07 7.13D-09 17.5 5.13D-07 5.96D-09 - Total DFT energy = -40.059839981233 - One electron energy = -75.534562919957 - Coulomb energy = 28.871821040034 - Exchange-Corr. energy = -6.546272621997 - Nuclear repulsion energy = 13.149174520687 + Total DFT energy = -40.059839981507 + One electron energy = -75.534562954604 + Coulomb energy = 28.871821056935 + Exchange-Corr. energy = -6.546272624554 + Nuclear repulsion energy = 13.149174540716 - Numeric. integr. density = 9.000000248178 + Numeric. integr. density = 9.000000248309 Total iterative time = 1.0s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 0.0 + b2 1.0 1.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.086902D+01 Symmetry=a1 - MO Center= -8.5D-21, -1.4D-20, 1.2D-01, r^2= 2.8D-02 + MO Center= 2.4D-17, -5.5D-18, -1.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.990882 1 C s Vector 2 Occ=1.000000D+00 E=-1.185776D+00 Symmetry=a1 - MO Center= -4.1D-18, -1.5D-16, -2.3D-01, r^2= 8.7D-01 + MO Center= 9.3D-16, -2.1D-16, 2.3D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.415998 1 C s + 2 0.415998 1 C s Vector 3 Occ=1.000000D+00 E=-8.739206D-01 Symmetry=a1 - MO Center= 1.6D-16, -1.7D-15, 9.8D-02, r^2= 1.2D+00 + MO Center= -1.1D-17, 6.4D-18, -9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.235198 1 C pz 10 0.213623 1 C pz - 52 -0.185729 3 H s 37 -0.185729 2 H s - 2 0.180105 1 C s + 37 0.185729 2 H s 52 0.185729 3 H s + 2 -0.180105 1 C s Vector 4 Occ=1.000000D+00 E=-8.180562D-01 Symmetry=b2 - MO Center= -2.8D-18, 6.7D-16, 3.0D-01, r^2= 1.1D+00 + MO Center= -1.2D-17, 3.7D-16, -3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.284531 1 C py 9 -0.276941 1 C py - 82 0.217831 5 H s 67 -0.217831 4 H s + 6 0.284531 1 C py 9 0.276941 1 C py + 67 0.217831 4 H s 82 -0.217831 5 H s Vector 5 Occ=1.000000D+00 E=-7.287314D-01 Symmetry=b1 - MO Center= 7.2D-16, 4.3D-18, -2.1D-01, r^2= 1.1D+00 + MO Center= -7.8D-16, -1.3D-17, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.374111 1 C px 5 -0.295152 1 C px - 52 -0.225576 3 H s 37 0.225576 2 H s - 11 -0.169931 1 C px + 8 0.374111 1 C px 5 0.295152 1 C px + 37 0.225576 2 H s 52 -0.225576 3 H s + 11 0.169931 1 C px Vector 6 Occ=0.000000D+00 E=-2.056764D-01 Symmetry=a1 - MO Center= 6.7D-16, 6.1D-17, -9.0D-01, r^2= 3.3D+00 + MO Center= -1.5D-16, -1.5D-17, 9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.231312 1 C s 53 -0.947476 3 H s - 38 -0.947476 2 H s 13 -0.552621 1 C pz + 4 2.231312 1 C s 38 -0.947476 2 H s + 53 -0.947476 3 H s 13 0.552621 1 C pz 68 -0.392155 4 H s 83 -0.392155 5 H s - 2 0.297886 1 C s 10 -0.213690 1 C pz + 2 0.297886 1 C s 10 0.213690 1 C pz 23 -0.176851 1 C dyy 20 -0.157533 1 C dxx Vector 7 Occ=0.000000D+00 E=-1.704367D-01 Symmetry=b1 - MO Center= -4.4D-16, -2.1D-19, -6.9D-01, r^2= 2.6D+00 + MO Center= 1.1D-15, 9.8D-20, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.407363 2 H s 53 1.407363 3 H s - 11 -0.726794 1 C px 37 -0.364447 2 H s - 52 0.364447 3 H s 8 -0.246901 1 C px + 38 1.407363 2 H s 53 -1.407363 3 H s + 11 -0.726794 1 C px 37 0.364447 2 H s + 52 -0.364447 3 H s 8 -0.246901 1 C px 5 -0.218781 1 C px Vector 8 Occ=0.000000D+00 E=-1.102347D-01 Symmetry=a1 - MO Center= -1.5D-16, 5.4D-16, 4.1D-01, r^2= 4.3D+00 + MO Center= -1.3D-16, -5.5D-17, -4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.482112 5 H s 68 1.482112 4 H s - 4 -1.343744 1 C s 13 -1.177522 1 C pz + 68 1.482112 4 H s 83 1.482112 5 H s + 4 -1.343744 1 C s 13 1.177522 1 C pz 38 -0.597970 2 H s 53 -0.597970 3 H s - 10 -0.282066 1 C pz 37 -0.222689 2 H s - 52 -0.222689 3 H s 7 -0.194457 1 C pz + 10 0.282066 1 C pz 37 -0.222689 2 H s + 52 -0.222689 3 H s 7 0.194457 1 C pz Vector 9 Occ=0.000000D+00 E=-8.654421D-02 Symmetry=b2 - MO Center= 1.8D-17, -1.1D-14, 7.5D-01, r^2= 4.1D+00 + MO Center= 6.9D-17, -4.7D-15, -7.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.940777 5 H s 68 -1.940777 4 H s - 12 1.651390 1 C py 67 -0.390691 4 H s - 82 0.390691 5 H s 9 0.283210 1 C py - 6 0.193087 1 C py + 68 1.940777 4 H s 83 -1.940777 5 H s + 12 -1.651390 1 C py 67 0.390691 4 H s + 82 -0.390691 5 H s 9 -0.283210 1 C py + 6 -0.193087 1 C py Vector 10 Occ=0.000000D+00 E=-1.066085D-02 Symmetry=b2 - MO Center= -1.4D-17, -1.8D-14, -3.2D-01, r^2= 3.5D+00 + MO Center= -1.0D-15, -4.7D-14, 3.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.557329 1 C py 67 1.319124 4 H s - 82 -1.319124 5 H s 24 -0.355550 1 C dyz - 73 -0.184160 4 H py 88 -0.184160 5 H py + 12 1.557329 1 C py 67 -1.319124 4 H s + 82 1.319124 5 H s 24 -0.355550 1 C dyz + 73 0.184160 4 H py 88 0.184160 5 H py Vector 11 Occ=0.000000D+00 E=-1.517386D-03 Symmetry=a1 - MO Center= -8.3D-15, 2.2D-14, 4.9D-01, r^2= 3.9D+00 + MO Center= 1.1D-14, 4.6D-14, -4.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.527227 1 C pz 37 1.144716 2 H s - 52 1.144716 3 H s 82 -0.675692 5 H s - 67 -0.675692 4 H s 25 -0.254360 1 C dzz - 10 0.240573 1 C pz 23 0.226044 1 C dyy - 4 -0.211333 1 C s 38 -0.208871 2 H s + 13 1.527227 1 C pz 37 -1.144716 2 H s + 52 -1.144716 3 H s 67 0.675692 4 H s + 82 0.675692 5 H s 25 0.254360 1 C dzz + 10 0.240573 1 C pz 23 -0.226044 1 C dyy + 4 0.211333 1 C s 38 0.208871 2 H s Vector 12 Occ=0.000000D+00 E= 1.688495D-02 Symmetry=b1 - MO Center= 3.5D-14, -1.9D-16, -2.2D-01, r^2= 4.3D+00 + MO Center= -2.4D-14, 2.1D-16, 2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.185705 2 H s 53 1.185705 3 H s - 52 -0.939535 3 H s 37 0.939535 2 H s + 38 1.185705 2 H s 53 -1.185705 3 H s + 37 -0.939535 2 H s 52 0.939535 3 H s 11 0.822175 1 C px 8 -0.554980 1 C px Vector 13 Occ=0.000000D+00 E= 5.482402D-02 Symmetry=a1 - MO Center= -2.9D-14, -3.9D-15, 2.6D-02, r^2= 2.9D+00 + MO Center= 1.5D-14, -3.1D-15, -2.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.094012 1 C s 82 -1.000139 5 H s - 67 -1.000139 4 H s 13 0.634762 1 C pz + 4 2.094012 1 C s 67 -1.000139 4 H s + 82 -1.000139 5 H s 13 -0.634762 1 C pz 25 -0.623378 1 C dzz 38 0.435090 2 H s 53 0.435090 3 H s 37 -0.376519 2 H s 52 -0.376519 3 H s 23 -0.276510 1 C dyy Vector 14 Occ=0.000000D+00 E= 1.536131D-01 Symmetry=a1 - MO Center= 1.4D-13, 4.0D-14, -9.7D-01, r^2= 4.4D+00 + MO Center= -1.0D-13, 2.4D-14, 9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -8.755204 1 C s 13 2.139117 1 C pz - 53 2.053598 3 H s 38 2.053598 2 H s - 23 1.338800 1 C dyy 20 1.168334 1 C dxx - 3 0.983016 1 C s 25 0.721495 1 C dzz - 68 0.650277 4 H s 83 0.650277 5 H s + 4 8.755204 1 C s 13 2.139117 1 C pz + 38 -2.053598 2 H s 53 -2.053598 3 H s + 23 -1.338800 1 C dyy 20 -1.168334 1 C dxx + 3 -0.983016 1 C s 25 -0.721495 1 C dzz + 68 -0.650277 4 H s 83 -0.650277 5 H s Vector 15 Occ=0.000000D+00 E= 1.809964D-01 Symmetry=b1 - MO Center= -1.3D-13, -2.5D-18, -5.9D-01, r^2= 4.7D+00 + MO Center= 9.9D-14, -9.1D-17, 5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.989821 2 H s 53 -2.989821 3 H s - 11 2.057696 1 C px 8 -0.913127 1 C px - 22 -0.594610 1 C dxz 31 0.359784 1 C fxzz - 52 0.313045 3 H s 37 -0.313045 2 H s - 44 0.274577 2 H pz 59 -0.274577 3 H pz + 11 -2.057696 1 C px 8 0.913127 1 C px + 22 -0.594610 1 C dxz 31 -0.359784 1 C fxzz + 37 -0.313045 2 H s 52 0.313045 3 H s + 44 -0.274577 2 H pz 59 0.274577 3 H pz Vector 16 Occ=0.000000D+00 E= 2.312906D-01 Symmetry=a1 - MO Center= -2.3D-15, -3.5D-14, 7.0D-01, r^2= 4.7D+00 + MO Center= -3.6D-15, 5.8D-13, -7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.895224 1 C s 83 -2.564310 5 H s - 68 -2.564310 4 H s 13 2.280591 1 C pz + 4 5.895224 1 C s 68 -2.564310 4 H s + 83 -2.564310 5 H s 13 -2.280591 1 C pz 25 -1.225284 1 C dzz 20 -1.157828 1 C dxx 3 -0.676208 1 C s 38 0.605063 2 H s - 53 0.605063 3 H s 88 -0.508615 5 H py + 53 0.605063 3 H s 73 0.508615 4 H py Vector 17 Occ=0.000000D+00 E= 2.505769D-01 Symmetry=b2 - MO Center= -7.6D-19, 1.6D-14, 6.6D-01, r^2= 4.5D+00 + MO Center= -6.2D-18, -6.0D-13, -6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 3.320124 1 C py 68 -2.935177 4 H s - 83 2.935177 5 H s 24 1.221848 1 C dyz + 83 2.935177 5 H s 24 -1.221848 1 C dyz 73 0.541173 4 H py 88 0.541173 5 H py - 82 0.482584 5 H s 67 -0.482584 4 H s - 74 0.329104 4 H pz 89 -0.329104 5 H pz + 67 -0.482584 4 H s 82 0.482584 5 H s + 74 -0.329104 4 H pz 89 0.329104 5 H pz Vector 18 Occ=0.000000D+00 E= 2.566070D-01 Symmetry=a2 - MO Center= -5.3D-17, -2.9D-17, 1.0D-01, r^2= 1.8D+00 + MO Center= 6.8D-16, -8.8D-17, -1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.812472 1 C dxy 72 0.322451 4 H px - 87 -0.322451 5 H px 43 -0.291363 2 H py - 58 0.291363 3 H py + 87 -0.322451 5 H px 43 0.291363 2 H py + 58 -0.291363 3 H py Vector 19 Occ=0.000000D+00 E= 4.675640D-01 Symmetry=a1 - MO Center= -1.2D-15, 2.6D-15, -3.6D-01, r^2= 2.5D+00 + MO Center= -2.1D-15, 1.1D-15, 3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.413759 1 C s 67 -1.277812 4 H s 82 -1.277812 5 H s 37 -1.223007 2 H s 52 -1.223007 3 H s 20 -1.073316 1 C dxx 68 -0.561499 4 H s 83 -0.561499 5 H s - 13 -0.455221 1 C pz 42 0.409828 2 H px + 13 0.455221 1 C pz 42 -0.409828 2 H px Vector 20 Occ=0.000000D+00 E= 5.489333D-01 Symmetry=b2 - MO Center= -9.9D-18, -5.1D-16, -1.6D-01, r^2= 2.6D+00 + MO Center= 3.3D-15, -2.2D-15, 1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.335131 1 C py 82 -1.028730 5 H s - 67 1.028730 4 H s 43 0.644194 2 H py - 58 0.644194 3 H py 9 -0.493798 1 C py - 24 -0.461461 1 C dyz 83 -0.426415 5 H s - 68 0.426415 4 H s 74 0.414430 4 H pz + 12 1.335131 1 C py 67 -1.028730 4 H s + 82 1.028730 5 H s 43 -0.644194 2 H py + 58 -0.644194 3 H py 9 0.493798 1 C py + 24 -0.461461 1 C dyz 68 -0.426415 4 H s + 83 0.426415 5 H s 74 0.414430 4 H pz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.085601D+01 Symmetry=a1 - MO Center= -6.0D-18, 5.6D-17, 1.2D-01, r^2= 2.8D-02 + MO Center= -5.9D-18, 8.0D-18, -1.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.991978 1 C s Vector 2 Occ=1.000000D+00 E=-1.122614D+00 Symmetry=a1 - MO Center= 2.6D-16, -2.8D-16, -2.0D-01, r^2= 9.1D-01 + MO Center= -1.7D-17, 3.5D-18, 2.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.407930 1 C s Vector 3 Occ=1.000000D+00 E=-8.539680D-01 Symmetry=a1 - MO Center= -1.1D-17, -5.0D-18, 7.9D-02, r^2= 1.2D+00 + MO Center= 4.3D-18, 1.2D-17, -7.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.238033 1 C pz 10 0.212308 1 C pz - 37 -0.181363 2 H s 52 -0.181363 3 H s - 67 0.155243 4 H s 82 0.155243 5 H s - 2 0.153036 1 C s + 37 0.181363 2 H s 52 0.181363 3 H s + 67 -0.155243 4 H s 82 -0.155243 5 H s + 2 -0.153036 1 C s Vector 4 Occ=1.000000D+00 E=-8.090735D-01 Symmetry=b2 - MO Center= 3.5D-18, 1.4D-15, 3.1D-01, r^2= 1.1D+00 + MO Center= -6.1D-17, -2.9D-16, -3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.280430 1 C py 9 -0.245281 1 C py - 67 -0.238984 4 H s 82 0.238984 5 H s + 6 0.280430 1 C py 9 0.245281 1 C py + 67 0.238984 4 H s 82 -0.238984 5 H s Vector 5 Occ=0.000000D+00 E=-4.576448D-01 Symmetry=b1 - MO Center= 2.7D-15, -2.1D-17, -2.7D-01, r^2= 1.4D+00 + MO Center= -2.9D-16, -6.4D-17, 2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.275555 1 C px 5 -0.253428 1 C px + 8 0.275555 1 C px 5 0.253428 1 C px 37 0.250861 2 H s 52 -0.250861 3 H s - 11 -0.229802 1 C px 38 0.181568 2 H s + 11 0.229802 1 C px 38 0.181568 2 H s 53 -0.181568 3 H s Vector 6 Occ=0.000000D+00 E=-1.892037D-01 Symmetry=a1 - MO Center= 6.3D-16, -5.8D-16, -9.4D-01, r^2= 3.5D+00 + MO Center= -1.0D-14, -8.3D-15, 9.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.402183 1 C s 53 0.999422 3 H s - 38 0.999422 2 H s 13 0.575513 1 C pz - 83 0.426709 5 H s 68 0.426709 4 H s - 2 -0.290064 1 C s 10 0.197435 1 C pz - 20 0.191352 1 C dxx 23 0.175131 1 C dyy + 4 2.402183 1 C s 38 -0.999422 2 H s + 53 -0.999422 3 H s 13 0.575513 1 C pz + 68 -0.426709 4 H s 83 -0.426709 5 H s + 2 0.290064 1 C s 10 0.197435 1 C pz + 20 -0.191352 1 C dxx 23 -0.175131 1 C dyy Vector 7 Occ=0.000000D+00 E=-1.142173D-01 Symmetry=b1 - MO Center= -6.8D-14, 4.0D-17, -6.4D-01, r^2= 3.0D+00 + MO Center= 3.0D-14, -1.1D-16, 6.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.689487 2 H s 53 1.689487 3 H s - 11 -0.942794 1 C px 37 -0.296940 2 H s - 52 0.296940 3 H s 5 -0.208620 1 C px + 38 1.689487 2 H s 53 -1.689487 3 H s + 11 -0.942794 1 C px 37 0.296940 2 H s + 52 -0.296940 3 H s 5 -0.208620 1 C px Vector 8 Occ=0.000000D+00 E=-1.049044D-01 Symmetry=a1 - MO Center= 6.9D-14, -1.1D-15, 4.1D-01, r^2= 4.4D+00 + MO Center= -2.5D-14, 3.8D-14, -4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.507068 4 H s 83 1.507068 5 H s - 4 -1.339193 1 C s 13 -1.204913 1 C pz - 53 -0.613877 3 H s 38 -0.613877 2 H s - 10 -0.279517 1 C pz 52 -0.226921 3 H s - 37 -0.226921 2 H s 7 -0.192832 1 C pz + 4 -1.339193 1 C s 13 1.204913 1 C pz + 38 -0.613877 2 H s 53 -0.613877 3 H s + 10 0.279517 1 C pz 37 -0.226921 2 H s + 52 -0.226921 3 H s 7 0.192832 1 C pz Vector 9 Occ=0.000000D+00 E=-8.255252D-02 Symmetry=b2 - MO Center= -6.9D-18, -1.2D-14, 7.7D-01, r^2= 4.1D+00 + MO Center= -3.7D-17, 4.4D-15, -7.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.969130 5 H s 68 -1.969130 4 H s - 12 1.643832 1 C py 82 0.346849 5 H s - 67 -0.346849 4 H s 9 0.268519 1 C py - 6 0.199101 1 C py + 68 1.969130 4 H s 83 -1.969130 5 H s + 12 -1.643832 1 C py 67 0.346849 4 H s + 82 -0.346849 5 H s 9 -0.268519 1 C py + 6 -0.199101 1 C py Vector 10 Occ=0.000000D+00 E=-4.460477D-03 Symmetry=b2 - MO Center= -1.6D-15, -1.6D-14, -3.3D-01, r^2= 3.5D+00 + MO Center= -5.5D-16, 2.3D-15, 3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.597267 1 C py 67 1.328026 4 H s - 82 -1.328026 5 H s 24 -0.342478 1 C dyz - 73 -0.182118 4 H py 88 -0.182118 5 H py + 12 1.597267 1 C py 67 -1.328026 4 H s + 82 1.328026 5 H s 24 -0.342478 1 C dyz + 73 0.182118 4 H py 88 0.182118 5 H py - Vector 11 Occ=0.000000D+00 E= 1.742485D-03 Symmetry=a1 - MO Center= 8.4D-16, 1.2D-14, 6.0D-01, r^2= 3.7D+00 + Vector 11 Occ=0.000000D+00 E= 1.742484D-03 Symmetry=a1 + MO Center= -5.1D-16, -7.6D-16, -6.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.603292 1 C pz 37 1.142257 2 H s - 52 1.142257 3 H s 82 -0.729367 5 H s - 67 -0.729367 4 H s 25 -0.283679 1 C dzz - 4 -0.252604 1 C s 10 0.245394 1 C pz - 23 0.242867 1 C dyy 83 0.175611 5 H s + 13 1.603292 1 C pz 37 -1.142257 2 H s + 52 -1.142257 3 H s 67 0.729367 4 H s + 82 0.729367 5 H s 25 0.283679 1 C dzz + 4 0.252604 1 C s 10 0.245394 1 C pz + 23 -0.242867 1 C dyy 68 -0.175611 4 H s Vector 12 Occ=0.000000D+00 E= 4.743058D-02 Symmetry=b1 - MO Center= 2.9D-14, 1.1D-15, -3.0D-01, r^2= 4.3D+00 + MO Center= 1.3D-14, 3.6D-16, 3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.275718 2 H s 53 -1.275718 3 H s - 52 1.017980 3 H s 37 -1.017980 2 H s - 11 -0.767841 1 C px 8 0.604465 1 C px - 26 -0.153638 1 C fxxx 29 -0.150437 1 C fxyy - 31 -0.150057 1 C fxzz + 37 -1.017980 2 H s 52 1.017980 3 H s + 11 0.767841 1 C px 8 -0.604465 1 C px + 26 0.153638 1 C fxxx 29 0.150437 1 C fxyy + 31 0.150057 1 C fxzz Vector 13 Occ=0.000000D+00 E= 8.505645D-02 Symmetry=a1 - MO Center= -2.3D-14, -7.3D-16, -5.4D-02, r^2= 3.0D+00 + MO Center= -3.9D-15, -5.4D-15, 5.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.251632 1 C s 82 1.025354 5 H s - 67 1.025354 4 H s 13 -0.698447 1 C pz - 25 0.619993 1 C dzz 53 -0.519652 3 H s - 38 -0.519652 2 H s 37 0.469338 2 H s - 52 0.469338 3 H s 20 0.281592 1 C dxx + 4 2.251632 1 C s 67 -1.025354 4 H s + 82 -1.025354 5 H s 13 -0.698447 1 C pz + 25 -0.619993 1 C dzz 38 0.519652 2 H s + 53 0.519652 3 H s 37 -0.469338 2 H s + 52 -0.469338 3 H s 20 -0.281592 1 C dxx Vector 14 Occ=0.000000D+00 E= 1.724385D-01 Symmetry=a1 - MO Center= -1.5D-13, 3.9D-14, -9.5D-01, r^2= 4.3D+00 + MO Center= 4.9D-16, -4.5D-15, 9.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -9.086401 1 C s 13 2.121429 1 C pz - 38 2.043832 2 H s 53 2.043832 3 H s - 23 1.391668 1 C dyy 20 1.242841 1 C dxx - 3 1.016537 1 C s 25 0.762816 1 C dzz - 68 0.664233 4 H s 83 0.664233 5 H s + 4 9.086401 1 C s 13 2.121429 1 C pz + 38 -2.043832 2 H s 53 -2.043832 3 H s + 23 -1.391668 1 C dyy 20 -1.242841 1 C dxx + 3 -1.016537 1 C s 25 -0.762816 1 C dzz + 68 -0.664233 4 H s 83 -0.664233 5 H s Vector 15 Occ=0.000000D+00 E= 2.240828D-01 Symmetry=b1 - MO Center= -2.7D-14, -2.3D-14, -4.9D-01, r^2= 4.3D+00 + MO Center= -4.7D-14, 1.6D-15, 4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.827892 3 H s 38 -2.827892 2 H s + 38 2.827892 2 H s 53 -2.827892 3 H s 11 -2.041729 1 C px 8 0.987640 1 C px - 22 0.682466 1 C dxz 31 -0.384215 1 C fxzz - 59 0.323440 3 H pz 44 -0.323440 2 H pz - 37 0.253450 2 H s 52 -0.253450 3 H s + 22 -0.682466 1 C dxz 31 -0.384215 1 C fxzz + 44 -0.323440 2 H pz 59 0.323440 3 H pz + 37 -0.253450 2 H s 52 0.253450 3 H s Vector 16 Occ=0.000000D+00 E= 2.380512D-01 Symmetry=a1 - MO Center= 1.3D-13, 1.4D-14, 7.1D-01, r^2= 4.6D+00 + MO Center= 2.2D-14, -1.4D-14, -7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.882556 1 C s 68 2.545453 4 H s - 83 2.545453 5 H s 13 -2.242369 1 C pz - 25 1.245257 1 C dzz 20 1.154807 1 C dxx - 3 0.684790 1 C s 38 -0.571304 2 H s - 53 -0.571304 3 H s 73 -0.515146 4 H py + 4 5.882556 1 C s 68 -2.545453 4 H s + 83 -2.545453 5 H s 13 -2.242369 1 C pz + 25 -1.245257 1 C dzz 20 -1.154807 1 C dxx + 3 -0.684790 1 C s 38 0.571304 2 H s + 53 0.571304 3 H s 73 0.515146 4 H py Vector 17 Occ=0.000000D+00 E= 2.551232D-01 Symmetry=b2 - MO Center= 9.5D-18, -4.4D-14, 6.4D-01, r^2= 4.4D+00 + MO Center= -8.9D-19, 2.0D-14, -6.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.327329 1 C py 83 2.923956 5 H s - 68 -2.923956 4 H s 24 1.230622 1 C dyz - 88 0.550832 5 H py 73 0.550832 4 H py - 82 0.507203 5 H s 67 -0.507203 4 H s - 89 -0.335859 5 H pz 74 0.335859 4 H pz + 12 3.327329 1 C py 68 -2.923956 4 H s + 83 2.923956 5 H s 24 -1.230622 1 C dyz + 73 0.550832 4 H py 88 0.550832 5 H py + 67 -0.507203 4 H s 82 0.507203 5 H s + 74 -0.335859 4 H pz 89 0.335859 5 H pz Vector 18 Occ=0.000000D+00 E= 2.894913D-01 Symmetry=a2 - MO Center= 1.7D-15, 2.2D-14, 1.5D-01, r^2= 1.9D+00 + MO Center= 7.9D-16, -2.3D-15, -1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.721368 1 C dxy 87 -0.374301 5 H px - 72 0.374301 4 H px 58 0.283445 3 H py - 43 -0.283445 2 H py + 21 0.721368 1 C dxy 72 0.374301 4 H px + 87 -0.374301 5 H px 43 0.283445 2 H py + 58 -0.283445 3 H py Vector 19 Occ=0.000000D+00 E= 5.009852D-01 Symmetry=a1 - MO Center= -5.2D-15, 3.5D-15, -4.1D-01, r^2= 2.4D+00 + MO Center= 9.7D-15, -2.3D-15, 4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.906164 1 C s 82 -1.204088 5 H s - 67 -1.204088 4 H s 52 -1.180189 3 H s - 37 -1.180189 2 H s 20 -0.994879 1 C dxx - 83 -0.550824 5 H s 68 -0.550824 4 H s - 42 0.437644 2 H px 57 -0.437644 3 H px + 4 4.906164 1 C s 67 -1.204088 4 H s + 82 -1.204088 5 H s 37 -1.180189 2 H s + 52 -1.180189 3 H s 20 -0.994879 1 C dxx + 68 -0.550824 4 H s 83 -0.550824 5 H s + 42 -0.437644 2 H px 57 0.437644 3 H px alpha - beta orbital overlaps @@ -4977,13 +5201,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09201482 + x = 0.00000000 y = 0.00000000 z = -0.09201482 moments of inertia (a.u.) ------------------ - 15.902136407039 0.000000000000 0.000000000000 - 0.000000000000 11.532612361509 0.000000000000 - 0.000000000000 0.000000000000 8.772764702325 + 15.902136340939 0.000000000000 0.000000000000 + 0.000000000000 11.532612294252 0.000000000000 + 0.000000000000 0.000000000000 8.772764714989 Multipole analysis of the density --------------------------------- @@ -4994,7 +5218,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.565343 -0.145745 -0.578606 0.159009 + 1 0 0 1 0.565343 0.145745 0.578606 -0.159009 2 2 0 0 -4.363446 -4.392488 -2.155484 2.184526 2 1 1 0 0.000000 0.000000 0.000000 0.000000 @@ -5004,7 +5228,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0 0 2 -2.306420 -6.265766 -5.145714 9.105060 - Parallel integral file used 77 records with 0 large values + Parallel integral file used 76 records with 0 large values Line search: step= 1.00 grad=-7.8D-07 hess= 3.8D-07 energy= -40.059840 mode=accept @@ -5022,11 +5246,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00000000 0.00000000 0.11688061 - 2 H 1.0000 -0.55305053 0.00000000 -0.92443025 - 3 H 1.0000 0.55305053 0.00000000 -0.92443025 - 4 H 1.0000 0.00000000 0.95546351 0.61586035 - 5 H 1.0000 0.00000000 -0.95546351 0.61586035 + 1 C 6.0000 0.00000000 0.00000000 -0.11688061 + 2 H 1.0000 0.55305053 0.00000000 0.92443025 + 3 H 1.0000 -0.55305053 0.00000000 0.92443025 + 4 H 1.0000 0.00000000 0.95546351 -0.61586035 + 5 H 1.0000 0.00000000 -0.95546351 -0.61586035 Atomic Mass ----------- @@ -5035,13 +5259,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 H 1.007825 - Effective nuclear repulsion energy (a.u.) 13.1491745207 + Effective nuclear repulsion energy (a.u.) 13.1491745407 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.1590088680 + 0.0000000000 0.0000000000 -0.1590088726 Symmetry information -------------------- @@ -5064,9 +5288,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C cc-pvtz 10 35 4s3p2d1f + H cc-pvtz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 38 + a2 11 + b1 23 + b2 23 + + The DFT is already converged - Total DFT energy = -40.059839981233 + Total DFT energy = -40.059839981507 @@ -5088,23 +5330,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C 0.000000 0.000000 0.220872 0.000000 0.000000 0.000007 - 2 H -1.045114 0.000000 -1.746920 -0.000010 0.000000 -0.000004 - 3 H 1.045114 0.000000 -1.746920 0.000010 0.000000 -0.000004 - 4 H 0.000000 1.805564 1.163807 0.000000 0.000002 0.000000 - 5 H 0.000000 -1.805564 1.163807 0.000000 -0.000002 0.000000 + 1 C 0.000000 0.000000 -0.220872 0.000000 0.000000 -0.000007 + 2 H 1.045114 0.000000 1.746920 0.000010 0.000000 0.000004 + 3 H -1.045114 0.000000 1.746920 -0.000010 0.000000 0.000004 + 4 H 0.000000 1.805564 -1.163807 0.000000 0.000002 0.000000 + 5 H 0.000000 -1.805564 -1.163807 0.000000 -0.000002 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.82 | + | CPU | 0.00 | 0.81 | ---------------------------------------- | WALL | 0.00 | 0.82 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -40.05983998 -4.0D-07 0.00001 0.00000 0.00068 0.00114 20.0 +@ 4 -40.05983998 -4.0D-07 0.00001 0.00000 0.00068 0.00114 23.1 ok ok ok ok @@ -5135,7 +5377,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -40.05983998 -4.0D-07 0.00001 0.00000 0.00068 0.00114 20.0 +@ 4 -40.05983998 -4.0D-07 0.00001 0.00000 0.00068 0.00114 23.1 ok ok ok ok @@ -5167,11 +5409,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00000000 0.00000000 0.11688061 - 2 H 1.0000 -0.55305053 0.00000000 -0.92443025 - 3 H 1.0000 0.55305053 0.00000000 -0.92443025 - 4 H 1.0000 0.00000000 0.95546351 0.61586035 - 5 H 1.0000 0.00000000 -0.95546351 0.61586035 + 1 C 6.0000 0.00000000 0.00000000 -0.11688061 + 2 H 1.0000 0.55305053 0.00000000 0.92443025 + 3 H 1.0000 -0.55305053 0.00000000 0.92443025 + 4 H 1.0000 0.00000000 0.95546351 -0.61586035 + 5 H 1.0000 0.00000000 -0.95546351 -0.61586035 Atomic Mass ----------- @@ -5180,13 +5422,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 H 1.007825 - Effective nuclear repulsion energy (a.u.) 13.1491745207 + Effective nuclear repulsion energy (a.u.) 13.1491745407 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.1590088680 + 0.0000000000 0.0000000000 -0.1590088726 Symmetry information -------------------- @@ -5250,7 +5492,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 19.1s wall: 20.0s + Task times cpu: 18.8s wall: 22.0s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -5261,10 +5503,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1850 1850 1.11e+05 1.87e+04 1.02e+04 0 0 1941 -number of processes/call 1.20e+00 1.35e+00 1.01e+00 0.00e+00 0.00e+00 -bytes total: 1.97e+08 4.52e+07 3.35e+07 0.00e+00 0.00e+00 1.55e+04 -bytes remote: 1.15e+08 1.92e+07 2.00e+07 0.00e+00 0.00e+00 0.00e+00 +calls: 1850 1850 1.10e+05 2.07e+04 1.68e+04 0 0 2425 +number of processes/call 1.25e+00 1.33e+00 1.18e+00 0.00e+00 0.00e+00 +bytes total: 2.52e+08 4.20e+07 1.19e+08 0.00e+00 0.00e+00 1.94e+04 +bytes remote: 1.68e+08 1.61e+07 7.91e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1327136 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -5274,11 +5516,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 26 52 + maximum number of blocks 26 51 current total bytes 0 0 - maximum total bytes 15394032 40059496 - maximum total K-bytes 15395 40060 - maximum total M-bytes 16 41 + maximum total bytes 15394032 42478448 + maximum total K-bytes 15395 42479 + maximum total M-bytes 16 43 NWChem Input Module @@ -5303,18 +5545,21 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z.Zhang. - Total times cpu: 19.1s wall: 20.0s + Total times cpu: 18.9s wall: 23.1s diff --git a/QA/tests/dft_s12gh/dft_s12gh.out b/QA/tests/dft_s12gh/dft_s12gh.out index 90d9994bd5..40ddd1a17c 100644 --- a/QA/tests/dft_s12gh/dft_s12gh.out +++ b/QA/tests/dft_s12gh/dft_s12gh.out @@ -1,5 +1,6 @@ +All connections between all procs tested: SUCCESS argument 1 = dft_s12gh.nw - + ============================== echo of input deck ============================== @@ -109,26 +110,26 @@ task dft gradient - - - Northwest Computational Chemistry Package (NWChem) 6.1.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.3 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2012 + + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -144,18 +145,18 @@ task dft gradient Job information --------------- - hostname = gatchan1 - program = /users/marcel/dev/nwchem/bin/LINUX64/nwchem - date = Sat Feb 9 17:27:57 2013 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 24 14:17:17 2013 - compiled = Fri_Feb_08_18:07:13_2013 - source = /users/marcel/dev/nwchem + compiled = Tue_Sep_24_14:15:10_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 nwchem branch = Development - nwchem revision = N/A - ga revision = N/A + nwchem revision = 24582 + ga revision = 10418 input = dft_s12gh.nw prefix = dft_s12gh. - data base = ./dft_s12gh.db + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.db status = startup nproc = 4 time left = -1s @@ -175,25 +176,21 @@ task dft gradient Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies ------------------------------------------- - warning:::::::::::::: from_environment - NWCHEM_BASIS_LIBRARY set to: - but file does not exist ! - using .nwchemrc or compiled library - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: @@ -214,26 +211,26 @@ task dft gradient auto-z ------ Looking for out-of-plane bends - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 0.00000000 0.00000000 -0.11403216 2 H 1.0000 0.66196869 0.66196869 0.26607504 3 H 1.0000 -0.90426604 0.24229736 0.26607504 4 H 1.0000 0.24229736 -0.90426604 0.26607504 - + Atomic Mass ----------- - + N 14.003070 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 11.9775159069 @@ -242,26 +239,26 @@ task dft gradient X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.01039 @@ -276,8 +273,8 @@ task dft gradient 10 Torsion 2 4 1 3 -113.82384 11 Torsion 3 2 1 4 -113.82384 12 Torsion 2 3 1 4 113.82384 - - + + XYZ format geometry ------------------- 4 @@ -286,7 +283,7 @@ task dft gradient H 0.66196869 0.66196869 0.26607504 H -0.90426604 0.24229736 0.26607504 H 0.24229736 -0.90426604 0.26607504 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -315,14 +312,14 @@ task dft gradient - + NWChem DFT Module ----------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- N (Nitrogen) @@ -335,31 +332,31 @@ task dft gradient 1 S 1.90682495E+02 0.035359 1 S 6.22954419E+01 0.110958 1 S 2.26541612E+01 0.249830 - + 2 S 8.97914774E+00 0.406239 2 S 3.68630024E+00 0.243382 - + 3 S 8.46600768E-01 1.000000 - + 4 S 3.36471338E-01 1.000000 - + 5 S 1.36476537E-01 1.000000 - + 6 P 4.92003805E+01 0.005555 6 P 1.13467905E+01 0.038052 6 P 3.42739724E+00 0.149537 6 P 1.17855251E+00 0.349493 - + 7 P 4.16422050E-01 1.000000 - + 8 P 1.42608260E-01 1.000000 - + 9 D 1.65400000E+00 1.000000 - + 10 D 4.69000000E-01 1.000000 - + 11 F 1.09300000E+00 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -367,13 +364,13 @@ task dft gradient 1 S 3.40613410E+01 0.006025 1 S 5.12357460E+00 0.045021 1 S 1.16466260E+00 0.201897 - + 2 S 3.27230410E-01 1.000000 - + 3 S 1.03072410E-01 1.000000 - + 4 P 8.00000000E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -384,9 +381,26 @@ task dft gradient H def2-tzvp 4 6 3s1p + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N def2-tzvp 11 36 5s3p2d1f + H def2-tzvp 4 6 3s1p + + + Symmetry analysis of basis + -------------------------- + + a1 20 + a2 2 + e 32 + Caching 1-el integrals Rotation of axis - + General Information ------------------- SCF calculation type: DFT @@ -405,7 +419,7 @@ task dft gradient Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- S12g Method XC Functional @@ -413,7 +427,7 @@ task dft gradient S12g(GGA-part) Exchange Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -426,7 +440,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 130 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -441,7 +455,7 @@ task dft gradient dE on: start N/A start dE off: 2 iters N/A 99 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -450,12 +464,12 @@ task dft gradient XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -55.81097942 - + Non-variational initial energy ------------------------------ @@ -464,27 +478,27 @@ task dft gradient 2-e energy = 30.039157 HOMO = -0.383258 LUMO = 0.062069 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 e - + Orbital symmetries: - + 1 a1 2 a1 3 e 4 e 5 a1 6 a1 7 e 8 e 9 e 10 e 11 a1 12 a1 13 e 14 e 15 a1 - - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 - Grid_pts file = ./dft_s12gh.gridpts.0 + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 2292642 + Max. records in memory = 8 Max. recs in file = 38726 Memory utilization after 1st SCF pass: @@ -493,194 +507,179 @@ task dft gradient convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d=80,ls=0.0,diis 1 -56.5510286716 -6.85D+01 1.21D-02 4.34D-01 0.3 - Resetting Diis - d=80,ls=0.0,diis 2 -56.5587155623 -7.69D-03 5.73D-03 2.23D-01 0.4 - d= 0,ls=0.0,diis 3 -56.5613696407 -2.65D-03 6.88D-03 1.58D-01 0.5 - d= 0,ls=0.0,diis 4 -56.5674490579 -6.08D-03 3.76D-03 1.01D-01 0.6 - d= 0,ls=0.0,diis 5 -56.5742922870 -6.84D-03 1.52D-03 3.63D-02 0.7 - d= 0,ls=0.0,diis 6 -56.5779544250 -3.66D-03 1.91D-04 2.26D-04 0.8 - d= 0,ls=0.0,diis 7 -56.5779785110 -2.41D-05 1.03D-05 7.40D-07 0.9 - d= 0,ls=0.0,diis 8 -56.5779785897 -7.87D-08 1.11D-06 2.97D-09 1.0 + d=80,ls=0.0,diis 1 -56.5510495000 -6.85D+01 1.21D-02 4.34D-01 0.3 + d=80,ls=0.0,diis 2 -56.5587363908 -7.69D-03 5.73D-03 2.23D-01 0.5 + d= 0,ls=0.0,diis 3 -56.5613904692 -2.65D-03 5.30D-03 1.58D-01 0.7 + d= 0,ls=0.0,diis 4 -56.5779193092 -1.65D-02 3.49D-04 7.67D-04 0.9 + d= 0,ls=0.0,diis 5 -56.5779992385 -7.99D-05 1.49D-05 1.69D-06 1.0 + d= 0,ls=0.0,diis 6 -56.5779994172 -1.79D-07 1.87D-06 1.29D-08 1.2 - s6 scale factor = 1.000000000000 - s8 scale factor = 0.844325150000 - sr6 scale factor = 1.177559540000 - sr8 scale factor = 1.000000000000 - vdW contrib = -0.000020828456 - - - - - Total DFT energy = -56.577999418169 - One electron energy = -99.738613833878 - Coulomb energy = 39.215776801523 - Exchange-Corr. energy = -8.032657464286 + Total DFT energy = -56.577999417206 + One electron energy = -99.738361929002 + Coulomb energy = 39.215493958532 + Exchange-Corr. energy = -8.032626525209 Nuclear repulsion energy = 11.977515906929 - Numeric. integr. density = 10.000000204608 + Dispersion correction = -0.000020828456 + + Numeric. integr. density = 10.000000204620 + + Total iterative time = 1.1s - Total iterative time = 0.8s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 e 2.0 2.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.396810D+01 Symmetry=a1 - MO Center= -5.1D-21, -2.4D-21, -1.1D-01, r^2= 2.0D-02 + + Vector 1 Occ=2.000000D+00 E=-1.396809D+01 Symmetry=a1 + MO Center= -7.6D-18, -1.2D-18, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.620306 1 N s 1 0.450210 1 N s - - Vector 2 Occ=2.000000D+00 E=-7.832771D-01 Symmetry=a1 - MO Center= -5.6D-18, 1.3D-17, 9.0D-02, r^2= 6.8D-01 + + Vector 2 Occ=2.000000D+00 E=-7.832763D-01 Symmetry=a1 + MO Center= 5.7D-17, -8.4D-17, 9.0D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.522546 1 N s 3 0.229287 1 N s + 4 0.522549 1 N s 3 0.229285 1 N s 2 -0.206476 1 N s - - Vector 3 Occ=2.000000D+00 E=-4.153613D-01 Symmetry=e - MO Center= 1.4D-01, 1.2D-01, 5.5D-02, r^2= 9.7D-01 + + Vector 3 Occ=2.000000D+00 E=-4.153602D-01 Symmetry=e + MO Center= -1.7D-01, -5.8D-02, 5.5D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.255792 1 N py 6 0.237611 1 N px - 38 0.232916 2 H s 37 0.176840 2 H s - 10 0.173938 1 N py 9 0.161575 1 N px - - Vector 4 Occ=2.000000D+00 E=-4.153613D-01 Symmetry=e - MO Center= -1.4D-01, -1.2D-01, 5.5D-02, r^2= 9.7D-01 + 6 0.296853 1 N px 44 -0.223175 3 H s + 9 0.201859 1 N px 7 -0.183758 1 N py + 43 -0.169444 3 H s 50 0.169787 4 H s + + Vector 4 Occ=2.000000D+00 E=-4.153602D-01 Symmetry=e + MO Center= 1.7D-01, 5.8D-02, 5.5D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.255792 1 N px 7 -0.237611 1 N py - 44 -0.206002 3 H s 50 0.197420 4 H s - 9 0.173938 1 N px 10 -0.161575 1 N py - 43 -0.156406 3 H s - - Vector 5 Occ=2.000000D+00 E=-2.212371D-01 Symmetry=a1 - MO Center= -1.1D-18, 7.9D-18, -2.6D-01, r^2= 9.3D-01 + 7 0.296853 1 N py 38 0.226876 2 H s + 10 0.201859 1 N py 6 0.183758 1 N px + 37 0.172255 2 H s 50 -0.159673 4 H s + + Vector 5 Occ=2.000000D+00 E=-2.212363D-01 Symmetry=a1 + MO Center= 2.4D-18, -3.0D-18, -2.6D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.400934 1 N pz 14 0.354808 1 N pz + 8 0.400934 1 N pz 14 0.354809 1 N pz 11 0.300951 1 N pz 4 -0.185016 1 N s - 5 -0.151949 1 N s - - Vector 6 Occ=0.000000D+00 E= 5.384455D-03 Symmetry=a1 - MO Center= 6.4D-15, -3.2D-15, 4.4D-01, r^2= 4.5D+00 + 5 -0.151951 1 N s + + Vector 6 Occ=0.000000D+00 E= 5.384481D-03 Symmetry=a1 + MO Center= -4.9D-16, -2.3D-16, 4.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.132581 1 N s 39 -1.002466 2 H s - 45 -1.002466 3 H s 51 -1.002466 4 H s - 4 0.522360 1 N s 14 0.416230 1 N pz - 21 -0.196968 1 N dxx 24 -0.196968 1 N dyy - 26 -0.179120 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 8.779999D-02 Symmetry=e - MO Center= -2.8D-01, -6.3D-01, 4.5D-01, r^2= 4.2D+00 + 5 2.132586 1 N s 39 -1.002468 2 H s + 45 -1.002468 3 H s 51 -1.002468 4 H s + 4 0.522361 1 N s 14 0.416230 1 N pz + 21 -0.196969 1 N dxx 24 -0.196969 1 N dyy + 26 -0.179121 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 8.780008D-02 Symmetry=e + MO Center= 6.2D-01, -3.1D-01, 4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.039921 4 H s 45 -1.639820 3 H s - 13 0.793800 1 N py 12 -0.542196 1 N px - 39 -0.400102 2 H s 7 0.222567 1 N py - 6 -0.152021 1 N px - - Vector 8 Occ=0.000000D+00 E= 8.779999D-02 Symmetry=e - MO Center= 2.8D-01, 6.3D-01, 4.5D-01, r^2= 4.2D+00 + 51 1.973102 4 H s 39 -1.751631 2 H s + 13 0.949148 1 N py 7 0.266122 1 N py + 45 -0.221472 3 H s 12 0.152368 1 N px + + Vector 8 Occ=0.000000D+00 E= 8.780008D-02 Symmetry=e + MO Center= -6.2D-01, 3.1D-01, 4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.124500 2 H s 45 -1.408748 3 H s - 12 -0.793800 1 N px 51 -0.715752 4 H s - 13 -0.542196 1 N py 6 -0.222567 1 N px - 7 -0.152021 1 N py - - Vector 9 Occ=0.000000D+00 E= 2.706845D-01 Symmetry=e - MO Center= -1.9D-01, 7.5D-02, -2.4D-01, r^2= 2.8D+00 + 45 2.150476 3 H s 39 -1.267038 2 H s + 12 0.949148 1 N px 51 -0.883438 4 H s + 6 0.266122 1 N px 13 -0.152368 1 N py + + Vector 9 Occ=0.000000D+00 E= 2.706850D-01 Symmetry=e + MO Center= 1.7D-01, -1.2D-01, -2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.582547 1 N py 50 1.339635 4 H s - 38 -1.258378 2 H s 12 0.333471 1 N px - 25 0.263031 1 N dyz 22 0.190815 1 N dxy - 10 0.185913 1 N py - - Vector 10 Occ=0.000000D+00 E= 2.706845D-01 Symmetry=e - MO Center= 1.9D-01, -7.5D-02, -2.4D-01, r^2= 2.8D+00 + 12 1.613014 1 N px 44 1.475426 3 H s + 38 -0.982065 2 H s 50 -0.493361 4 H s + 23 0.268094 1 N dxz 9 0.189490 1 N px + + Vector 10 Occ=0.000000D+00 E= 2.706850D-01 Symmetry=e + MO Center= -1.7D-01, 1.2D-01, -2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.582547 1 N px 44 1.499964 3 H s - 38 -0.820352 2 H s 50 -0.679611 4 H s - 13 -0.333471 1 N py 23 0.263031 1 N dxz - 9 0.185913 1 N px - - Vector 11 Occ=0.000000D+00 E= 3.026651D-01 Symmetry=a1 - MO Center= -6.2D-16, -1.8D-15, -4.8D-01, r^2= 2.8D+00 + 13 1.613014 1 N py 50 1.418833 4 H s + 38 -1.136680 2 H s 44 -0.282154 3 H s + 25 0.268094 1 N dyz 10 0.189490 1 N py + 22 0.172361 1 N dxy + + Vector 11 Occ=0.000000D+00 E= 3.026653D-01 Symmetry=a1 + MO Center= 1.3D-15, 9.6D-16, -4.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.407945 1 N pz 11 -1.004165 1 N pz - 3 0.516465 1 N s 5 -0.361024 1 N s - 21 0.332033 1 N dxx 24 0.332033 1 N dyy - 4 -0.312530 1 N s 26 0.305943 1 N dzz - 38 -0.288839 2 H s 44 -0.288839 3 H s - - Vector 12 Occ=0.000000D+00 E= 4.053843D-01 Symmetry=a1 - MO Center= -1.5D-14, 1.0D-14, 4.5D-01, r^2= 3.7D+00 + 14 1.407943 1 N pz 11 -1.004167 1 N pz + 3 0.516466 1 N s 5 -0.361033 1 N s + 21 0.332035 1 N dxx 24 0.332035 1 N dyy + 4 -0.312533 1 N s 26 0.305944 1 N dzz + 38 -0.288836 2 H s 44 -0.288836 3 H s + + Vector 12 Occ=0.000000D+00 E= 4.053846D-01 Symmetry=a1 + MO Center= -1.2D-15, -5.0D-16, 4.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 4.260411 1 N s 39 -1.335668 2 H s - 45 -1.335668 3 H s 51 -1.335668 4 H s - 3 -1.262382 1 N s 26 -0.835030 1 N dzz - 21 -0.829596 1 N dxx 24 -0.829596 1 N dyy - 38 0.757594 2 H s 44 0.757594 3 H s - - Vector 13 Occ=0.000000D+00 E= 4.609287D-01 Symmetry=a1 - MO Center= -1.5D-13, -2.4D-14, 3.6D-01, r^2= 2.6D+00 + 5 4.260441 1 N s 39 -1.335672 2 H s + 45 -1.335672 3 H s 51 -1.335672 4 H s + 3 -1.262390 1 N s 26 -0.835035 1 N dzz + 21 -0.829602 1 N dxx 24 -0.829602 1 N dyy + 38 0.757588 2 H s 44 0.757588 3 H s + + Vector 13 Occ=0.000000D+00 E= 4.609293D-01 Symmetry=a1 + MO Center= 3.2D-13, -2.8D-14, 3.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.045373 1 N s 38 -1.280206 2 H s - 44 -1.280206 3 H s 50 -1.280206 4 H s - 14 1.209408 1 N pz 3 -1.105083 1 N s - 4 1.049213 1 N s 39 -0.902952 2 H s - 45 -0.902952 3 H s 51 -0.902952 4 H s - - Vector 14 Occ=0.000000D+00 E= 4.681024D-01 Symmetry=e - MO Center= 3.6D-01, -5.0D-02, 1.8D-01, r^2= 3.6D+00 + 5 6.045352 1 N s 38 -1.280211 2 H s + 44 -1.280211 3 H s 50 -1.280211 4 H s + 14 1.209408 1 N pz 3 -1.105076 1 N s + 4 1.049214 1 N s 39 -0.902946 2 H s + 45 -0.902946 3 H s 51 -0.902946 4 H s + + Vector 14 Occ=0.000000D+00 E= 4.681028D-01 Symmetry=e + MO Center= 3.5D-01, 8.8D-02, 1.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -2.252838 2 H s 13 2.086225 1 N py - 51 2.096515 4 H s 10 -1.467143 1 N py - 38 0.775318 2 H s 50 -0.721519 4 H s - 12 0.700562 1 N px 9 -0.492672 1 N px - 7 -0.289441 1 N py 35 0.199072 1 N fyzz - - Vector 15 Occ=0.000000D+00 E= 4.681024D-01 Symmetry=e - MO Center= -3.6D-01, 5.0D-02, 1.8D-01, r^2= 3.6D+00 + 39 2.425193 2 H s 13 -1.914203 1 N py + 51 -1.792567 4 H s 10 1.346172 1 N py + 12 -1.085787 1 N px 38 -0.834638 2 H s + 9 0.763585 1 N px 45 -0.632627 3 H s + 50 0.616918 4 H s 7 0.265575 1 N py + + Vector 15 Occ=0.000000D+00 E= 4.681028D-01 Symmetry=e + MO Center= -3.5D-01, -8.8D-02, 1.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 2.511100 3 H s 12 2.086225 1 N px - 9 -1.467143 1 N px 51 -1.390930 4 H s - 39 -1.120170 2 H s 44 -0.864199 3 H s - 13 -0.700562 1 N py 10 0.492672 1 N py - 50 0.478691 4 H s 38 0.385508 2 H s - - Vector 16 Occ=0.000000D+00 E= 8.494483D-01 Symmetry=e - MO Center= 5.2D-03, -1.4D-02, -2.5D-02, r^2= 1.1D+00 + 45 2.435125 3 H s 12 1.914203 1 N px + 51 -1.765433 4 H s 9 -1.346172 1 N px + 13 -1.085787 1 N py 44 -0.838056 3 H s + 10 0.763585 1 N py 39 -0.669692 2 H s + 50 0.607579 4 H s 6 -0.265575 1 N px + + Vector 16 Occ=0.000000D+00 E= 8.494494D-01 Symmetry=e + MO Center= 7.5D-03, 1.3D-02, -2.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.958482 1 N dyz 22 -0.484224 1 N dxy - 21 -0.380833 1 N dxx 24 0.380833 1 N dyy - 23 -0.213441 1 N dxz 13 -0.189848 1 N py - 50 -0.189719 4 H s - + 22 0.894339 1 N dxy 23 -0.781512 1 N dxz + 25 -0.594546 1 N dyz 38 -0.188162 2 H s + 12 0.154794 1 N px 52 -0.151487 4 H px + center of mass -------------- @@ -691,34 +690,34 @@ task dft gradient 6.014242793971 0.000000000000 0.000000000000 0.000000000000 6.014242793971 0.000000000000 0.000000000000 0.000000000000 9.462566422454 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.651845 0.325923 0.325923 0.000000 - - 2 2 0 0 -4.664726 -4.679637 -4.679637 4.694548 + 1 0 0 1 0.651848 0.325924 0.325924 0.000000 + + 2 2 0 0 -4.664729 -4.679639 -4.679639 4.694548 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.664726 -4.679637 -4.679637 4.694548 + 2 0 2 0 -4.664729 -4.679639 -4.679639 4.694548 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -6.886992 -3.985246 -3.985246 1.083501 - - - + 2 0 0 2 -6.887001 -3.985251 -3.985251 1.083501 + + + NWChem DFT Gradient Module -------------------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + charge = 0.00 wavefunction = closed shell @@ -731,46 +730,60 @@ task dft gradient atom coordinates gradient x y z x y z - 1 N 0.000000 0.000000 -0.215490 0.000000 0.000000 0.006920 - 2 H 1.250939 1.250939 0.502809 -0.003350 -0.003350 -0.002307 - 3 H -1.708815 0.457876 0.502809 0.004576 -0.001226 -0.002307 - 4 H 0.457876 -1.708815 0.502809 -0.001226 0.004576 -0.002307 - + 1 N 0.000000 0.000000 -0.215490 0.000000 0.000000 0.006919 + 2 H 1.250939 1.250939 0.502809 -0.003350 -0.003350 -0.002306 + 3 H -1.708815 0.457876 0.502809 0.004576 -0.001226 -0.002306 + 4 H 0.457876 -1.708815 0.502809 -0.001226 0.004576 -0.002306 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.13 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.14 | ---------------------------------------- - Task times cpu: 1.2s wall: 1.5s - - + Task times cpu: 1.6s wall: 1.8s + + NWChem Input Module ------------------- - - - - + + + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - - - + + + NWChem Analytic Hessian ----------------------- - - + + itol2e modified to match energy + convergence criterion. + NWChem DFT Module ----------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N def2-tzvp 11 36 5s3p2d1f + H def2-tzvp 4 6 3s1p + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -789,7 +802,7 @@ task dft gradient Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 1.00D-06 - + XC Information -------------- S12g Method XC Functional @@ -797,7 +810,7 @@ task dft gradient S12g(GGA-part) Exchange Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -810,7 +823,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 250 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -825,7 +838,7 @@ task dft gradient dE on: start N/A start dE off: 2 iters N/A 99 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -839,12 +852,12 @@ task dft gradient (CAM-)S12g/(CAM-)S12h gradients/frequencies - Time after variat. SCF: 1.3 - Time prior to 1st pass: 1.3 + Time after variat. SCF: 1.6 + Time prior to 1st pass: 1.6 - Grid_pts file = ./dft_s12gh.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 2292632 + Max. records in memory = 15 Max. recs in file = 38716 Memory utilization after 1st SCF pass: @@ -853,58 +866,49 @@ task dft gradient convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d=80,ls=0.0,diis 1 -56.5779786323 -6.86D+01 2.11D-07 6.75D-11 1.5 - Resetting Diis - d=80,ls=0.0,diis 2 -56.5779786323 -2.63D-12 1.02D-07 1.98D-11 1.8 - d= 0,ls=0.0,diis 3 -56.5779786323 -1.24D-12 1.00D-07 1.28D-11 2.0 + d=80,ls=0.0,diis 1 -56.5779994607 -6.86D+01 2.96D-07 1.12D-10 2.1 + d=80,ls=0.0,diis 2 -56.5779994607 -3.37D-12 1.44D-07 4.41D-11 2.6 - s6 scale factor = 1.000000000000 - s8 scale factor = 0.844325150000 - sr6 scale factor = 1.177559540000 - sr8 scale factor = 1.000000000000 - vdW contrib = -0.000020828456 - - - - - Total DFT energy = -56.577999460714 - One electron energy = -99.738530997754 - Coulomb energy = 39.215678351775 - Exchange-Corr. energy = -8.032641893208 + Total DFT energy = -56.577999460702 + One electron energy = -99.738527735265 + Coulomb energy = 39.215674189743 + Exchange-Corr. energy = -8.032640993653 Nuclear repulsion energy = 11.977515906929 - Numeric. integr. density = 10.000000259739 + Dispersion correction = -0.000020828456 + + Numeric. integr. density = 10.000000259720 + + Total iterative time = 1.0s - Total iterative time = 0.7s - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.396810D+01 - MO Center= -2.9D-11, -2.9D-11, -1.1D-01, r^2= 2.0D-02 + MO Center= -2.7D-11, -2.7D-11, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.620306 1 N s 1 0.450210 1 N s - - Vector 2 Occ=2.000000D+00 E=-7.832796D-01 - MO Center= -4.6D-09, -4.6D-09, 9.0D-02, r^2= 6.8D-01 + + Vector 2 Occ=2.000000D+00 E=-7.832790D-01 + MO Center= -3.6D-09, -3.6D-09, 9.0D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.522547 1 N s 3 0.229287 1 N s + 4 0.522547 1 N s 3 0.229286 1 N s 2 -0.206476 1 N s - - Vector 3 Occ=2.000000D+00 E=-4.153634D-01 + + Vector 3 Occ=2.000000D+00 E=-4.153629D-01 MO Center= 1.3D-01, 1.3D-01, 5.5D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.246869 1 N px 7 0.246869 1 N py 38 0.233074 2 H s 37 0.176960 2 H s 9 0.167870 1 N px 10 0.167870 1 N py - - Vector 4 Occ=2.000000D+00 E=-4.153634D-01 + + Vector 4 Occ=2.000000D+00 E=-4.153629D-01 MO Center= -1.3D-01, -1.3D-01, 5.5D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -912,116 +916,116 @@ task dft gradient 44 -0.201848 3 H s 50 0.201848 4 H s 9 0.167870 1 N px 10 -0.167870 1 N py 43 -0.153252 3 H s 49 0.153252 4 H s - - Vector 5 Occ=2.000000D+00 E=-2.212391D-01 - MO Center= -5.7D-09, -5.7D-09, -2.6D-01, r^2= 9.3D-01 + + Vector 5 Occ=2.000000D+00 E=-2.212385D-01 + MO Center= -5.4D-09, -5.4D-09, -2.6D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.400935 1 N pz 14 0.354807 1 N pz + 8 0.400934 1 N pz 14 0.354807 1 N pz 11 0.300952 1 N pz 4 -0.185018 1 N s 5 -0.151947 1 N s - - Vector 6 Occ=0.000000D+00 E= 5.383272D-03 - MO Center= -1.2D-07, -1.2D-07, 4.4D-01, r^2= 4.5D+00 + + Vector 6 Occ=0.000000D+00 E= 5.383383D-03 + MO Center= -1.1D-07, -1.1D-07, 4.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.132579 1 N s 39 -1.002465 2 H s + 5 2.132580 1 N s 39 -1.002466 2 H s 45 -1.002466 3 H s 51 -1.002466 4 H s - 4 0.522361 1 N s 14 0.416227 1 N pz + 4 0.522361 1 N s 14 0.416228 1 N pz 21 -0.196969 1 N dxx 24 -0.196969 1 N dyy - 26 -0.179120 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 8.779876D-02 + 26 -0.179121 1 N dzz + + Vector 7 Occ=0.000000D+00 E= 8.779889D-02 MO Center= 4.9D-01, 4.9D-01, 4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.161845 2 H s 45 -1.080923 3 H s - 51 -1.080921 4 H s 12 -0.679741 1 N px - 13 -0.679740 1 N py 6 -0.190587 1 N px + 39 2.161846 2 H s 45 -1.080923 3 H s + 51 -1.080923 4 H s 12 -0.679741 1 N px + 13 -0.679741 1 N py 6 -0.190587 1 N px 7 -0.190587 1 N py - - Vector 8 Occ=0.000000D+00 E= 8.779878D-02 + + Vector 8 Occ=0.000000D+00 E= 8.779891D-02 MO Center= -4.9D-01, -4.9D-01, 4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.872212 3 H s 51 -1.872213 4 H s - 12 0.679740 1 N px 13 -0.679741 1 N py + 45 1.872214 3 H s 51 -1.872213 4 H s + 12 0.679741 1 N px 13 -0.679741 1 N py 6 0.190587 1 N px 7 -0.190587 1 N py - - Vector 9 Occ=0.000000D+00 E= 2.706836D-01 + + Vector 9 Occ=0.000000D+00 E= 2.706837D-01 MO Center= -1.5D-01, -1.5D-01, -2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.502163 2 H s 12 -1.143600 1 N px + 38 1.502164 2 H s 12 -1.143600 1 N px 13 -1.143600 1 N py 44 -0.751083 3 H s 50 -0.751083 4 H s 22 -0.227781 1 N dxy - 23 -0.190075 1 N dxz 25 -0.190075 1 N dyz - - Vector 10 Occ=0.000000D+00 E= 2.706836D-01 + 23 -0.190076 1 N dxz 25 -0.190076 1 N dyz + + Vector 10 Occ=0.000000D+00 E= 2.706837D-01 MO Center= 1.5D-01, 1.5D-01, -2.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.300912 3 H s 50 -1.300912 4 H s + 44 1.300912 3 H s 50 -1.300913 4 H s 12 1.143600 1 N px 13 -1.143600 1 N py - 23 0.190075 1 N dxz 25 -0.190075 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 3.026640D-01 - MO Center= -4.5D-07, -4.5D-07, -4.8D-01, r^2= 2.8D+00 + 23 0.190076 1 N dxz 25 -0.190076 1 N dyz + + Vector 11 Occ=0.000000D+00 E= 3.026643D-01 + MO Center= -4.6D-07, -4.6D-07, -4.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.407948 1 N pz 11 -1.004164 1 N pz - 3 0.516461 1 N s 5 -0.361006 1 N s - 21 0.332030 1 N dxx 24 0.332030 1 N dyy - 4 -0.312529 1 N s 26 0.305940 1 N dzz - 38 -0.288841 2 H s 44 -0.288839 3 H s - - Vector 12 Occ=0.000000D+00 E= 4.053826D-01 - MO Center= -6.8D-08, -6.8D-08, 4.5D-01, r^2= 3.7D+00 + 14 1.407948 1 N pz 11 -1.004165 1 N pz + 3 0.516461 1 N s 5 -0.361007 1 N s + 21 0.332031 1 N dxx 24 0.332031 1 N dyy + 4 -0.312528 1 N s 26 0.305941 1 N dzz + 38 -0.288842 2 H s 44 -0.288840 3 H s + + Vector 12 Occ=0.000000D+00 E= 4.053828D-01 + MO Center= -6.3D-08, -6.3D-08, 4.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.260397 1 N s 39 -1.335666 2 H s - 45 -1.335667 3 H s 51 -1.335667 4 H s + 45 -1.335666 3 H s 51 -1.335666 4 H s 3 -1.262379 1 N s 26 -0.835028 1 N dzz 21 -0.829594 1 N dxx 24 -0.829594 1 N dyy 38 0.757597 2 H s 44 0.757597 3 H s - - Vector 13 Occ=0.000000D+00 E= 4.609275D-01 + + Vector 13 Occ=0.000000D+00 E= 4.609276D-01 MO Center= 1.8D-06, 1.8D-06, 3.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.045382 1 N s 38 -1.280199 2 H s + 5 6.045383 1 N s 38 -1.280199 2 H s 44 -1.280205 3 H s 50 -1.280205 4 H s - 14 1.209407 1 N pz 3 -1.105086 1 N s - 4 1.049212 1 N s 39 -0.902966 2 H s + 14 1.209406 1 N pz 3 -1.105086 1 N s + 4 1.049213 1 N s 39 -0.902966 2 H s 45 -0.902950 3 H s 51 -0.902950 4 H s - - Vector 14 Occ=0.000000D+00 E= 4.681009D-01 + + Vector 14 Occ=0.000000D+00 E= 4.681012D-01 MO Center= -2.6D-01, -2.6D-01, 1.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 2.178889 3 H s 51 -2.178886 4 H s - 12 1.556140 1 N px 13 -1.556137 1 N py - 9 -1.094357 1 N px 10 1.094355 1 N py - 44 -0.749865 3 H s 50 0.749864 4 H s + 45 2.178886 3 H s 51 -2.178888 4 H s + 12 1.556137 1 N px 13 -1.556140 1 N py + 9 -1.094356 1 N px 10 1.094357 1 N py + 44 -0.749865 3 H s 50 0.749865 4 H s 6 -0.215897 1 N px 7 0.215897 1 N py - - Vector 15 Occ=0.000000D+00 E= 4.681009D-01 + + Vector 15 Occ=0.000000D+00 E= 4.681012D-01 MO Center= 2.6D-01, 2.6D-01, 1.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.515959 2 H s 12 -1.556137 1 N px - 13 -1.556140 1 N py 45 -1.257982 3 H s - 51 -1.257987 4 H s 9 1.094354 1 N px - 10 1.094357 1 N py 38 -0.865874 2 H s - 44 0.432929 3 H s 50 0.432930 4 H s - - Vector 16 Occ=0.000000D+00 E= 8.494467D-01 + 39 2.515958 2 H s 12 -1.556140 1 N px + 13 -1.556137 1 N py 45 -1.257986 3 H s + 51 -1.257982 4 H s 9 1.094357 1 N px + 10 1.094355 1 N py 38 -0.865875 2 H s + 44 0.432930 3 H s 50 0.432929 4 H s + + Vector 16 Occ=0.000000D+00 E= 8.494471D-01 MO Center= 1.1D-02, 1.1D-02, -2.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.902556 1 N dxy 23 -0.694354 1 N dxz + 22 0.902556 1 N dxy 23 -0.694353 1 N dxz 25 -0.694347 1 N dyz 38 -0.189892 2 H s - + center of mass -------------- @@ -1032,43 +1036,43 @@ task dft gradient 6.014242793971 0.000000000000 0.000000000000 0.000000000000 6.014242793971 0.000000000000 0.000000000000 0.000000000000 9.462566422454 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.651843 0.325921 0.325921 0.000000 - - 2 2 0 0 -4.664706 -4.679627 -4.679627 4.694548 + 1 0 0 1 0.651846 0.325923 0.325923 0.000000 + + 2 2 0 0 -4.664721 -4.679634 -4.679634 4.694548 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.664706 -4.679627 -4.679627 4.694548 + 2 0 2 0 -4.664721 -4.679634 -4.679634 4.694548 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -6.886974 -3.985237 -3.985237 1.083501 - - - HESSIAN: the one electron contributions are done in 0.1s + 2 0 0 2 -6.886991 -3.985246 -3.985246 1.083501 - HESSIAN: 2-el 1st deriv. term done in 0.2s + HESSIAN: the one electron contributions are done in 0.0s - HESSIAN: 2-el 2nd deriv. term done in 0.7s + HESSIAN: 2-el 1st deriv. term done in 0.3s - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_s12gh.fd_ddipole - HESSIAN: the two electron contributions are done in 4.4s + HESSIAN: 2-el 2nd deriv. term done in 1.0s + + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.fd_ddipole + + HESSIAN: the two electron contributions are done in 6.8s NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -1079,7 +1083,7 @@ task dft gradient max iterations = 50 max subspace = 120 - SCF residual: 6.964021684377666E-006 + SCF residual: 3.956793575481835E-006 Iterative solution of linear equations @@ -1088,25 +1092,21 @@ Iterative solution of linear equations Maximum subspace 120 Iterations 50 Convergence 1.0D-04 - Start time 9.7 + Start time 15.4 iter nsub residual time ---- ------ -------- --------- - 1 12 2.47D-01 11.7 - 2 24 3.15D-02 13.7 - 3 36 3.03D-03 15.7 - 4 48 2.66D-04 17.7 - 5 60 2.40D-06 19.7 + 1 12 2.47D-01 19.2 + 2 24 3.15D-02 23.0 + 3 36 3.03D-03 26.8 + 4 48 2.66D-04 30.6 + 5 60 2.40D-06 34.4 HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_s12gh.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.fd_ddipole HESSIAN: the Hessian is done - Read old hessian file : - ./dft_s12gh.hess - - - + Read old hessian file : /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.hess vdW contribution to hessian 1 2 3 4 5 6 7 8 @@ -1192,24 +1192,18 @@ Iterative solution of linear equations 10 -0.0160 0.0784 -0.0898 0.0374 11 0.0071 -0.0898 0.3894 -0.1395 12 -0.0005 0.0374 -0.1395 0.0695 - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh.hess - New hessian file vdw corrected has been written: - ./dft_s12gh.hess - - - - s6 = 1.00000000000000 - vdw to hessian contribution is done - - + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.hess + New hessian file vdw corrected has been written:/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.hess + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- @@ -1231,24 +1225,24 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 4.65239D+01 - 2 -2.23072D-04 4.65239D+01 - 3 2.29621D-04 2.29625D-04 1.46692D+01 - 4 -5.78106D+01-4.32669D+01-2.30380D+01 2.32112D+02 - 5 -4.32669D+01-5.78106D+01-2.30380D+01 1.78157D+02 2.32112D+02 - 6 -3.36862D+01-3.36862D+01-1.82206D+01 1.01346D+02 1.01346D+02 6.89325D+01 - 7 -9.52808D+01 2.16335D+01 3.14705D+01-2.29366D+01 9.54723D+00 1.40521D+01 3.86401D+02 - 8 2.16335D+01-2.03405D+01-8.43251D+00-2.64318D+01 6.30835D+00 1.01648D+01-8.90784D+01 7.78241D+01 - 9 4.60163D+01-1.23301D+01-1.82206D+01-1.72519D+01 1.77688D+00-5.08231D-01-1.38441D+02 3.70951D+01 6.89325D+01 - 10 -2.03404D+01 2.16335D+01-8.43251D+00 6.30835D+00-2.64318D+01 1.01648D+01-8.31413D+00 3.48741D+01-1.58290D+01 7.78241D+01 - 11 2.16334D+01-9.52809D+01 3.14705D+01 9.54723D+00-2.29366D+01 1.40521D+01-1.10494D+00-8.31413D+00 7.08711D+00-8.90784D+01 - 12 -1.23300D+01 4.60163D+01-1.82206D+01 1.77688D+00-1.72519D+01-5.08231D-01 7.08712D+00-1.58290D+01-5.08257D-01 3.70951D+01 + 1 4.65238D+01 + 2 -2.23058D-04 4.65238D+01 + 3 2.29619D-04 2.29622D-04 1.46692D+01 + 4 -5.78106D+01-4.32668D+01-2.30380D+01 2.32112D+02 + 5 -4.32668D+01-5.78106D+01-2.30380D+01 1.78157D+02 2.32112D+02 + 6 -3.36862D+01-3.36862D+01-1.82205D+01 1.01345D+02 1.01345D+02 6.89322D+01 + 7 -9.52807D+01 2.16334D+01 3.14704D+01-2.29367D+01 9.54731D+00 1.40522D+01 3.86401D+02 + 8 2.16334D+01-2.03404D+01-8.43248D+00-2.64320D+01 6.30834D+00 1.01648D+01-8.90783D+01 7.78241D+01 + 9 4.60163D+01-1.23300D+01-1.82205D+01-1.72520D+01 1.77687D+00-5.08270D-01-1.38440D+02 3.70950D+01 6.89323D+01 + 10 -2.03404D+01 2.16334D+01-8.43248D+00 6.30834D+00-2.64320D+01 1.01648D+01-8.31420D+00 3.48743D+01-1.58291D+01 7.78241D+01 + 11 2.16334D+01-9.52807D+01 3.14704D+01 9.54731D+00-2.29367D+01 1.40522D+01-1.10499D+00-8.31420D+00 7.08719D+00-8.90783D+01 + 12 -1.23300D+01 4.60163D+01-1.82205D+01 1.77687D+00-1.72520D+01-5.08270D-01 7.08719D+00-1.58291D+01-5.08296D-01 3.70950D+01 11 12 ----- ----- ----- ----- ----- 11 3.86401D+02 - 12 -1.38441D+02 6.89325D+01 + 12 -1.38440D+02 6.89323D+01 @@ -1259,37 +1253,37 @@ Iterative solution of linear equations 1 2 3 4 5 6 - Frequency -277.74 -277.74 -265.03 -10.50 -10.06 9.88 + Frequency -277.75 -277.75 -265.04 -10.52 -10.01 9.88 - 1 -0.03693 0.03710 0.00000 -0.16432 -0.17802 0.00559 - 2 -0.03710 -0.03693 0.00000 -0.17793 0.16442 0.00556 - 3 0.00000 0.00000 0.00000 0.00788 0.00034 0.24221 - 4 0.16995 -0.17232 -0.40665 -0.16439 -0.17809 0.00559 - 5 0.17075 0.17152 0.40665 -0.17801 0.16448 0.00555 - 6 -0.72038 0.00167 0.00000 0.00811 0.00034 0.24225 - 7 0.17045 -0.17047 -0.14884 -0.16439 -0.17809 0.00559 - 8 0.17259 0.17100 -0.55552 -0.17800 0.16447 0.00556 - 9 0.35875 -0.62471 0.00002 0.00777 0.00014 0.24224 - 10 0.17179 -0.17180 0.55552 -0.16438 -0.17808 0.00559 - 11 0.17124 0.16968 0.14884 -0.17800 0.16448 0.00556 - 12 0.36165 0.62304 -0.00002 0.00775 0.00052 0.24224 + 1 -0.03703 0.03700 0.00000 -0.17127 -0.17135 0.00557 + 2 -0.03700 -0.03703 0.00000 -0.17126 0.17136 0.00556 + 3 0.00000 0.00000 0.00000 0.00787 0.00001 0.24221 + 4 0.17042 -0.17185 -0.40665 -0.17134 -0.17142 0.00557 + 5 0.17029 0.17199 0.40665 -0.17133 0.17142 0.00555 + 6 -0.72038 -0.00028 0.00000 0.00810 0.00001 0.24225 + 7 0.17091 -0.17001 -0.14884 -0.17133 -0.17142 0.00557 + 8 0.17212 0.17147 -0.55552 -0.17132 0.17141 0.00556 + 9 0.36044 -0.62373 0.00002 0.00775 -0.00018 0.24224 + 10 0.17226 -0.17134 0.55552 -0.17133 -0.17140 0.00557 + 11 0.17078 0.17014 0.14884 -0.17133 0.17143 0.00556 + 12 0.35995 0.62402 -0.00002 0.00775 0.00020 0.24224 7 8 9 10 11 12 - Frequency 975.68 1625.86 1625.86 3515.70 3656.33 3656.33 + Frequency 975.68 1625.86 1625.86 3515.69 3656.33 3656.33 - 1 0.00000 0.04402 0.04751 0.00000 -0.07051 0.02797 - 2 0.00000 0.04751 -0.04402 0.00000 -0.02797 -0.07051 + 1 0.00000 0.04580 -0.04579 0.00000 -0.06642 0.03663 + 2 0.00000 0.04579 0.04580 0.00000 -0.03663 -0.06642 3 0.10638 0.00000 0.00000 -0.03698 0.00000 0.00000 - 4 0.13354 0.11667 -0.51704 0.38411 0.46443 0.21799 - 5 0.13354 0.07694 0.52442 0.38411 0.47709 0.18867 - 6 -0.49261 -0.24631 -0.00940 0.17127 0.26252 0.11339 - 7 -0.18242 -0.10695 0.20605 -0.52470 0.55859 -0.42272 - 8 0.04888 -0.64615 0.30080 0.14059 -0.16362 0.09451 - 9 -0.49262 0.11501 0.21801 0.17127 -0.22946 0.17066 - 10 0.04888 -0.62135 -0.34916 0.14059 -0.04336 -0.18391 - 11 -0.18242 -0.09094 -0.21360 -0.52470 0.07519 0.69646 - 12 -0.49262 0.13129 -0.20861 0.17127 -0.03306 -0.28405 + 4 0.13354 0.09681 0.52112 0.38411 0.48818 0.15775 + 5 0.13354 0.09694 -0.52110 0.38411 0.49705 0.12707 + 6 -0.49261 -0.24648 -0.00003 0.17127 0.27471 0.07942 + 7 -0.18242 -0.09899 -0.20999 -0.52470 0.50089 -0.48972 + 8 0.04888 -0.63417 -0.32530 0.14059 -0.15041 0.11437 + 9 -0.49262 0.12327 -0.21345 0.17127 -0.20613 0.19820 + 10 0.04888 -0.63425 0.32513 0.14059 -0.06619 -0.17699 + 11 -0.18242 -0.09905 0.20996 -0.52470 0.16232 0.68144 + 12 -0.49262 0.12321 0.21348 0.17127 -0.06858 -0.27762 @@ -1297,18 +1291,18 @@ Iterative solution of linear equations Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -277.741 || 0.902 0.906 0.000 - 2 -277.740 || -0.906 0.902 0.000 - 3 -265.031 || 0.000 0.000 0.000 - 4 -10.502 || 0.000 0.000 0.000 - 5 -10.058 || 0.000 0.000 0.000 - 6 9.881 || 0.000 0.000 0.000 - 7 975.681 || 0.000 0.000 1.948 - 8 1625.860 || -0.468 -0.505 0.000 - 9 1625.861 || -0.505 0.468 0.000 - 10 3515.696 || 0.000 0.000 -0.232 - 11 3656.332 || 0.166 0.066 0.000 - 12 3656.333 || -0.066 0.166 0.000 + 1 -277.753 || 0.905 0.904 0.000 + 2 -277.751 || -0.904 0.905 0.000 + 3 -265.042 || 0.000 0.000 0.000 + 4 -10.518 || 0.000 0.000 0.000 + 5 -10.006 || 0.000 0.000 0.000 + 6 9.880 || 0.000 0.000 0.000 + 7 975.680 || 0.000 0.000 1.948 + 8 1625.862 || -0.487 -0.487 0.000 + 9 1625.863 || 0.487 -0.487 0.000 + 10 3515.694 || 0.000 0.000 -0.232 + 11 3656.332 || 0.156 0.086 0.000 + 12 3656.332 || -0.086 0.156 0.000 ---------------------------------------------------------------------------- @@ -1319,33 +1313,33 @@ Iterative solution of linear equations Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -277.741 || 0.070905 1.636 69.121 24.145 - 2 -277.740 || 0.070904 1.636 69.121 24.145 - 3 -265.031 || 0.000000 0.000 0.000 0.000 - 4 -10.502 || 0.000000 0.000 0.000 0.000 - 5 -10.058 || 0.000000 0.000 0.000 0.000 - 6 9.881 || 0.000000 0.000 0.000 0.000 - 7 975.681 || 0.164422 3.793 160.287 55.990 - 8 1625.860 || 0.020531 0.474 20.015 6.991 - 9 1625.861 || 0.020531 0.474 20.015 6.991 - 10 3515.696 || 0.002336 0.054 2.277 0.795 - 11 3656.332 || 0.001383 0.032 1.349 0.471 - 12 3656.333 || 0.001383 0.032 1.349 0.471 + 1 -277.753 || 0.070905 1.636 69.122 24.145 + 2 -277.751 || 0.070905 1.636 69.121 24.145 + 3 -265.042 || 0.000000 0.000 0.000 0.000 + 4 -10.518 || 0.000000 0.000 0.000 0.000 + 5 -10.006 || 0.000000 0.000 0.000 0.000 + 6 9.880 || 0.000000 0.000 0.000 0.000 + 7 975.680 || 0.164423 3.793 160.288 55.990 + 8 1625.862 || 0.020531 0.474 20.014 6.991 + 9 1625.863 || 0.020531 0.474 20.014 6.991 + 10 3515.694 || 0.002336 0.054 2.277 0.795 + 11 3656.332 || 0.001383 0.032 1.348 0.471 + 12 3656.332 || 0.001383 0.032 1.348 0.471 ---------------------------------------------------------------------------- - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:6.0590D-33 + Projected Nuclear Hessian trans-rot subspace norm:5.1975D-33 (should be close to zero!) From the projected analysis -The Zero-Point Energy (Kcal/mol) = 21.51936800 +The Zero-Point Energy (Kcal/mol) = 21.51936572 center of mass -------------- @@ -1392,35 +1386,35 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 - 1 -0.04714 0.00205 0.01947 0.24060 -0.00076 0.03069 - 2 0.01449 -0.01906 0.04603 0.00032 0.24236 -0.00221 - 3 0.05295 0.22555 0.07102 0.00238 0.00111 0.00255 - 4 0.21714 -0.01884 -0.09835 0.29051 0.00041 -0.37490 - 5 -0.08453 0.08006 -0.20780 -0.05109 0.24520 0.40332 - 6 -0.23486 0.08931 0.71827 0.00500 -0.00588 0.00266 - 7 0.21889 -0.02188 -0.09811 0.25825 0.00239 -0.11915 - 8 -0.09107 0.09142 -0.20870 0.06933 0.23779 -0.55117 - 9 0.75311 0.09818 -0.04633 0.00037 0.01152 -0.00399 - 10 0.22368 -0.03020 -0.09745 0.17009 0.00782 0.57958 - 11 -0.08628 0.08310 -0.20804 -0.01883 0.24322 0.14756 - 12 -0.35942 0.48915 -0.45888 0.00176 -0.00233 0.00896 + 1 0.24060 0.00205 0.01947 0.03069 -0.00076 -0.04714 + 2 0.00032 -0.01906 0.04603 -0.00221 0.24236 0.01449 + 3 0.00238 0.22555 0.07102 0.00255 0.00111 0.05295 + 4 0.29051 -0.01884 -0.09835 -0.37490 0.00041 0.21714 + 5 -0.05109 0.08006 -0.20780 0.40332 0.24520 -0.08453 + 6 0.00500 0.08931 0.71827 0.00266 -0.00588 -0.23486 + 7 0.25825 -0.02188 -0.09811 -0.11915 0.00239 0.21889 + 8 0.06933 0.09142 -0.20870 -0.55117 0.23779 -0.09107 + 9 0.00037 0.09818 -0.04633 -0.00399 0.01152 0.75311 + 10 0.17009 -0.03020 -0.09745 0.57958 0.00782 0.22368 + 11 -0.01883 0.08310 -0.20804 0.14756 0.24322 -0.08628 + 12 0.00176 0.48915 -0.45888 0.00896 -0.00233 -0.35942 7 8 9 10 11 12 - P.Frequency 975.84 1623.52 1623.53 3515.71 3654.95 3654.96 + P.Frequency 975.84 1623.52 1623.53 3515.71 3654.95 3654.95 - 1 0.00000 0.04411 0.04774 0.00000 -0.06061 0.04559 - 2 0.00000 0.04774 -0.04411 0.00000 -0.04559 -0.06061 + 1 0.00000 0.04596 -0.04596 0.00000 -0.05363 0.05363 + 2 0.00000 0.04596 0.04596 0.00000 -0.05363 -0.05363 3 0.10636 0.00000 0.00000 -0.03698 0.00000 0.00000 - 4 0.13355 0.11643 -0.51744 0.38410 0.50566 0.08796 - 5 0.13355 0.07527 0.52501 0.38410 0.51022 0.05575 - 6 -0.49262 -0.24426 -0.00964 0.17128 0.28242 0.03995 - 7 -0.18243 -0.10800 0.20484 -0.52470 0.42724 -0.55549 - 8 0.04889 -0.64701 0.30059 0.14059 -0.13323 0.13417 - 9 -0.49262 0.11377 0.21635 0.17128 -0.17580 0.22460 - 10 0.04889 -0.62130 -0.35066 0.14059 -0.09079 -0.16586 - 11 -0.18243 -0.09152 -0.21272 -0.52470 0.25640 0.65220 - 12 -0.49262 0.13047 -0.20671 0.17128 -0.10661 -0.26456 + 4 0.13355 0.09591 0.52164 0.38410 0.51300 0.01627 + 5 0.13355 0.09594 -0.52163 0.38410 0.51300 -0.01625 + 6 -0.49262 -0.24445 -0.00001 0.17128 0.28523 0.00000 + 7 -0.18243 -0.09983 -0.20895 -0.52470 0.34524 -0.60985 + 8 0.04889 -0.63465 -0.32589 0.14059 -0.11313 0.15150 + 9 -0.49262 0.12222 -0.21169 0.17128 -0.14262 0.24701 + 10 0.04889 -0.63466 0.32586 0.14059 -0.11312 -0.15151 + 11 -0.18243 -0.09984 0.20894 -0.52470 0.34521 0.60986 + 12 -0.49262 0.12221 0.21170 0.17128 -0.14261 -0.24702 @@ -1428,18 +1422,18 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || 1.164 -0.444 0.000 + 1 0.000 || -0.004 -0.002 0.000 2 0.000 || -0.112 0.453 0.000 3 0.000 || -0.512 -1.108 0.000 - 4 0.000 || -0.004 -0.002 0.000 + 4 0.000 || -0.010 0.009 0.000 5 0.000 || 0.019 -0.001 0.000 - 6 0.000 || -0.010 0.009 0.000 - 7 975.839 || 0.000 0.000 1.948 - 8 1623.523 || -0.470 -0.509 0.000 - 9 1623.529 || -0.509 0.470 0.000 - 10 3515.710 || 0.000 0.000 -0.232 - 11 3654.952 || 0.143 0.108 0.000 - 12 3654.956 || -0.108 0.143 0.000 + 6 0.000 || 1.164 -0.444 0.000 + 7 975.838 || 0.000 0.000 1.948 + 8 1623.525 || -0.490 -0.490 0.000 + 9 1623.531 || 0.490 -0.490 0.000 + 10 3515.708 || 0.000 0.000 -0.232 + 11 3654.952 || 0.127 0.127 0.000 + 12 3654.954 || -0.127 0.127 0.000 ---------------------------------------------------------------------------- @@ -1450,31 +1444,31 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.067258 1.552 65.566 22.903 + 1 0.000 || 0.000001 0.000 0.001 0.000 2 0.000 || 0.009437 0.218 9.200 3.214 3 0.000 || 0.064579 1.490 62.955 21.991 - 4 0.000 || 0.000001 0.000 0.001 0.000 + 4 0.000 || 0.000008 0.000 0.007 0.003 5 0.000 || 0.000015 0.000 0.015 0.005 - 6 0.000 || 0.000008 0.000 0.007 0.003 - 7 975.839 || 0.164423 3.793 160.288 55.990 - 8 1623.523 || 0.020781 0.479 20.258 7.076 - 9 1623.529 || 0.020781 0.479 20.258 7.076 - 10 3515.710 || 0.002335 0.054 2.276 0.795 + 6 0.000 || 0.067258 1.552 65.567 22.903 + 7 975.838 || 0.164424 3.793 160.288 55.991 + 8 1623.525 || 0.020780 0.479 20.258 7.076 + 9 1623.531 || 0.020780 0.479 20.258 7.076 + 10 3515.708 || 0.002335 0.054 2.276 0.795 11 3654.952 || 0.001389 0.032 1.354 0.473 - 12 3654.956 || 0.001389 0.032 1.354 0.473 + 12 3654.954 || 0.001389 0.032 1.354 0.473 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 17.5s wall: 17.9s - - + Task times cpu: 30.5s wall: 31.6s + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -1485,35 +1479,35 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 7 + cluster 1: 1 2 3 + cluster 2: 4 5 6 7 Connecting clusters 1 2 via atoms 2 4 r = 1.99 autoz: regenerating connections with new bonds Looking for out-of-plane bends - - + + Geometry "geometry" -> " " --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.07478265 1.57490848 0.00004430 - 2 H 1.0000 -0.00626427 0.59669880 0.00075864 - 3 H 1.0000 0.84592226 1.87245777 -0.00200952 - 4 N 7.0000 -0.00461194 -1.39357523 -0.00024054 - 5 H 1.0000 -0.09842187 -1.76789796 -0.94136081 - 6 H 1.0000 0.74885031 -1.90972322 0.44794514 - 7 H 1.0000 -0.85954165 -1.63577660 0.49599592 - + 1 O 8.0000 0.07478265 -1.57490848 0.00004430 + 2 H 1.0000 0.00626427 -0.59669880 0.00075864 + 3 H 1.0000 -0.84592226 -1.87245777 -0.00200952 + 4 N 7.0000 0.00461194 1.39357523 -0.00024054 + 5 H 1.0000 0.09842187 1.76789796 -0.94136081 + 6 H 1.0000 -0.74885031 1.90972322 0.44794514 + 7 H 1.0000 0.85954165 1.63577660 0.49599592 + Atomic Mass ----------- - + O 15.994910 H 1.007825 N 14.003070 - + Effective nuclear repulsion energy (a.u.) 38.5635771345 @@ -1522,14 +1516,14 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.98061 @@ -1556,20 +1550,20 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 22 Torsion 1 2 5 4 -169.71400 23 Torsion 1 2 6 4 172.83573 24 Torsion 1 2 7 4 175.54149 - - + + XYZ format geometry ------------------- 7 geometry - O -0.07478265 1.57490848 0.00004430 - H -0.00626427 0.59669880 0.00075864 - H 0.84592226 1.87245777 -0.00200952 - N -0.00461194 -1.39357523 -0.00024054 - H -0.09842187 -1.76789796 -0.94136081 - H 0.74885031 -1.90972322 0.44794514 - H -0.85954165 -1.63577660 0.49599592 - + O 0.07478265 -1.57490848 0.00004430 + H 0.00626427 -0.59669880 0.00075864 + H -0.84592226 -1.87245777 -0.00200952 + N 0.00461194 1.39357523 -0.00024054 + H 0.09842187 1.76789796 -0.94136081 + H -0.74885031 1.90972322 0.44794514 + H 0.85954165 1.63577660 0.49599592 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -1601,16 +1595,29 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 - + NWChem DFT Module ----------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O def2-tzvp 11 36 5s3p2d1f + H def2-tzvp 4 6 3s1p + N def2-tzvp 11 36 5s3p2d1f + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -1629,7 +1636,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- S12g Method XC Functional @@ -1637,7 +1644,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 S12g(GGA-part) Exchange Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -1651,7 +1658,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 Grid pruning is: on Number of quadrature shells: 440 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1666,7 +1673,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 dE on: start N/A start dE off: 2 iters N/A 99 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -1681,23 +1688,22 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 nmo= 102nmo_file= 54 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was - specified, or linear dependence has changed, + Either an incorrect movecs file was specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : (CAM-)S12g/(CAM-)S12h gradients/frequencies - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -131.59490507 - + Non-variational initial energy ------------------------------ @@ -1706,13 +1712,13 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 2-e energy = 84.125714 HOMO = -0.390060 LUMO = 0.044432 - - Time after variat. SCF: 18.9 - Time prior to 1st pass: 18.9 - Grid_pts file = ./dft_s12gh.gridpts.0 + Time after variat. SCF: 32.4 + Time prior to 1st pass: 32.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 2292632 + Max. records in memory = 25 Max. recs in file = 38716 Memory utilization after 1st SCF pass: @@ -1721,310 +1727,301 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d=80,ls=0.0,diis 1 -132.9744180935 -1.72D+02 1.05D-02 1.04D+00 19.9 + d=80,ls=0.0,diis 1 -132.9754511128 -1.72D+02 1.05D-02 1.04D+00 34.1 + d=80,ls=0.0,diis 2 -132.9944346323 -1.90D-02 4.11D-03 5.06D-01 35.9 + d= 0,ls=0.0,diis 3 -133.0015698772 -7.14D-03 3.71D-03 3.53D-01 37.6 + d= 0,ls=0.0,diis 4 -133.0398072459 -3.82D-02 4.23D-04 6.05D-03 39.3 + d= 0,ls=0.0,diis 5 -133.0402545987 -4.47D-04 1.56D-04 1.47D-03 41.0 Resetting Diis - d=80,ls=0.0,diis 2 -132.9934016130 -1.90D-02 4.11D-03 5.06D-01 20.9 - d= 0,ls=0.0,diis 3 -133.0005368579 -7.14D-03 5.36D-03 3.53D-01 21.8 - d= 0,ls=0.0,diis 4 -133.0135553706 -1.30D-02 3.16D-03 2.87D-01 22.8 - d= 0,ls=0.0,diis 5 -133.0317849324 -1.82D-02 1.06D-03 9.03D-02 23.8 - d= 0,ls=0.0,diis 6 -133.0392541751 -7.47D-03 1.95D-04 1.19D-03 24.8 - d= 0,ls=0.0,diis 7 -133.0393334355 -7.93D-05 8.10D-05 3.58D-04 25.7 - d= 0,ls=0.0,diis 8 -133.0393698269 -3.64D-05 7.80D-06 2.48D-06 26.7 - d= 0,ls=0.0,diis 9 -133.0393700633 -2.36D-07 1.69D-06 7.64D-08 27.6 - d= 0,ls=0.0,diis 10 -133.0393700710 -7.74D-09 3.11D-07 3.52D-09 28.5 + d= 0,ls=0.0,diis 6 -133.0404017053 -1.47D-04 1.71D-05 1.40D-05 42.8 + d= 0,ls=0.0,diis 7 -133.0404030573 -1.35D-06 5.81D-06 3.03D-07 44.5 + d= 0,ls=0.0,diis 8 -133.0404030591 -1.87D-09 3.11D-06 3.13D-07 46.2 - s6 scale factor = 1.000000000000 - s8 scale factor = 0.844325150000 - sr6 scale factor = 1.177559540000 - sr8 scale factor = 1.000000000000 - vdW contrib = -0.001033020560 - - - - - Total DFT energy = -133.040403091552 - One electron energy = -257.752586290548 - Coulomb energy = 103.503027652068 - Exchange-Corr. energy = -17.353388567028 + Total DFT energy = -133.040403059133 + One electron energy = -257.751511994958 + Coulomb energy = 103.501827138042 + Exchange-Corr. energy = -17.353262316172 Nuclear repulsion energy = 38.563577134515 - Numeric. integr. density = 19.999999814473 + Dispersion correction = -0.001033020560 + + Numeric. integr. density = 19.999999811499 + + Total iterative time = 13.8s - Total iterative time = 9.5s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.871532D+01 - MO Center= -7.5D-02, 1.6D+00, 4.4D-05, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.871537D+01 + MO Center= 7.5D-02, -1.6D+00, 4.4D-05, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.634339 1 O s 1 0.436795 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.399978D+01 - MO Center= -4.6D-03, -1.4D+00, -2.4D-04, r^2= 2.0D-02 + + Vector 2 Occ=2.000000D+00 E=-1.399979D+01 + MO Center= 4.6D-03, 1.4D+00, -2.4D-04, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.620307 4 N s 49 0.450218 4 N s - - Vector 3 Occ=2.000000D+00 E=-8.867915D-01 - MO Center= 1.0D-01, 1.5D+00, -1.9D-04, r^2= 5.2D-01 + + Vector 3 Occ=2.000000D+00 E=-8.868072D-01 + MO Center= -1.0D-01, -1.5D+00, -1.9D-04, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.534125 1 O s 3 0.266460 1 O s - 2 -0.222885 1 O s - - Vector 4 Occ=2.000000D+00 E=-8.087782D-01 - MO Center= -3.7D-02, -1.6D+00, 3.2D-04, r^2= 7.1D-01 + 4 0.534129 1 O s 3 0.266467 1 O s + 2 -0.222888 1 O s + + Vector 4 Occ=2.000000D+00 E=-8.087816D-01 + MO Center= 3.7D-02, 1.6D+00, 3.2D-04, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.520185 4 N s 51 0.234921 4 N s + 52 0.520187 4 N s 51 0.234922 4 N s 50 -0.207101 4 N s - - Vector 5 Occ=2.000000D+00 E=-4.428125D-01 - MO Center= 5.1D-02, -7.4D-01, 1.2D-01, r^2= 2.7D+00 + + Vector 5 Occ=2.000000D+00 E=-4.428175D-01 + MO Center= -5.1D-02, 7.4D-01, 1.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.285843 4 N px 57 0.198134 4 N px - 92 0.183911 6 H s 7 0.160627 1 O py - - Vector 6 Occ=2.000000D+00 E=-4.402740D-01 - MO Center= -6.7D-02, -1.5D+00, -1.8D-01, r^2= 1.1D+00 + 54 0.285750 4 N px 57 0.198069 4 N px + 92 -0.183864 6 H s 7 0.160759 1 O py + + Vector 6 Occ=2.000000D+00 E=-4.402762D-01 + MO Center= 6.7D-02, 1.5D+00, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.348096 4 N pz 59 0.241614 4 N pz - 86 -0.227274 5 H s 85 -0.174998 5 H s - - Vector 7 Occ=2.000000D+00 E=-4.343825D-01 - MO Center= 5.4D-02, 5.4D-01, 5.4D-02, r^2= 2.8D+00 + 56 0.348093 4 N pz 59 0.241611 4 N pz + 86 -0.227273 5 H s 85 -0.174997 5 H s + + Vector 7 Occ=2.000000D+00 E=-4.343915D-01 + MO Center= -5.4D-02, -5.4D-01, 5.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.261762 1 O py 54 -0.193252 4 N px - 10 0.191599 1 O py 6 0.181831 1 O px - 44 0.158577 3 H s - - Vector 8 Occ=2.000000D+00 E=-3.047884D-01 - MO Center= -1.0D-01, 1.3D+00, 1.6D-04, r^2= 1.6D+00 + 7 0.261685 1 O py 54 -0.193396 4 N px + 10 0.191542 1 O py 6 0.181776 1 O px + 44 -0.158521 3 H s + + Vector 8 Occ=2.000000D+00 E=-3.048022D-01 + MO Center= 1.0D-01, -1.3D+00, 1.6D-04, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.321691 1 O px 9 0.232314 1 O px - 5 -0.204380 1 O s 4 -0.195853 1 O s - 7 -0.191527 1 O py 12 0.184143 1 O px - - Vector 9 Occ=2.000000D+00 E=-2.512512D-01 - MO Center= -1.0D-02, -7.8D-01, -5.5D-04, r^2= 2.1D+00 + 6 0.321706 1 O px 9 0.232325 1 O px + 5 0.204373 1 O s 4 0.195847 1 O s + 7 -0.191553 1 O py 12 0.184142 1 O px + + Vector 9 Occ=2.000000D+00 E=-2.512552D-01 + MO Center= 1.0D-02, 7.8D-01, -5.5D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 0.365505 4 N py 61 0.319487 4 N py - 58 0.289404 4 N py 7 0.172061 1 O py - 53 0.168295 4 N s 52 0.166869 4 N s - - Vector 10 Occ=2.000000D+00 E=-2.187180D-01 - MO Center= -4.9D-02, 1.6D+00, 8.0D-05, r^2= 7.0D-01 + 55 0.365521 4 N py 61 0.319498 4 N py + 58 0.289415 4 N py 7 0.172041 1 O py + 53 -0.168297 4 N s 52 -0.166874 4 N s + + Vector 10 Occ=2.000000D+00 E=-2.187346D-01 + MO Center= 4.9D-02, -1.6D+00, 8.0D-05, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.469738 1 O pz 11 0.355831 1 O pz - 14 0.356614 1 O pz - - Vector 11 Occ=0.000000D+00 E=-1.465090D-02 - MO Center= 1.8D-02, -1.6D+00, 6.7D-03, r^2= 5.2D+00 + 8 0.469745 1 O pz 11 0.355839 1 O pz + 14 0.356599 1 O pz + + Vector 11 Occ=0.000000D+00 E=-1.465161D-02 + MO Center= -1.8D-02, 1.6D+00, 6.7D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.008876 4 N s 93 -0.948318 6 H s - 87 -0.898539 5 H s 99 -0.869720 7 H s - 52 0.554935 4 N s 5 0.376596 1 O s - 39 -0.288257 2 H s 45 -0.278292 3 H s - 61 -0.275747 4 N py 69 -0.195956 4 N dxx - - Vector 12 Occ=0.000000D+00 E= 4.319253D-02 - MO Center= 9.9D-01, 1.6D+00, -1.9D-02, r^2= 4.3D+00 + 53 2.008861 4 N s 93 -0.948327 6 H s + 87 -0.898532 5 H s 99 -0.869700 7 H s + 52 0.554934 4 N s 5 0.376604 1 O s + 39 -0.288252 2 H s 45 -0.278311 3 H s + 61 0.275742 4 N py 69 -0.195955 4 N dxx + + Vector 12 Occ=0.000000D+00 E= 4.318795D-02 + MO Center= -9.9D-01, -1.6D+00, -1.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.515289 3 H s 5 -1.051941 1 O s - 53 0.661426 4 N s 12 -0.433689 1 O px - 4 -0.427387 1 O s 87 -0.381205 5 H s - 99 -0.330220 7 H s 93 -0.241414 6 H s - 6 -0.185973 1 O px 39 0.168444 2 H s - - Vector 13 Occ=0.000000D+00 E= 6.973620D-02 - MO Center= 5.6D-01, -2.0D+00, 8.4D-02, r^2= 4.1D+00 + 45 1.515286 3 H s 5 -1.051913 1 O s + 53 0.661444 4 N s 12 0.433683 1 O px + 4 -0.427381 1 O s 87 -0.381198 5 H s + 99 -0.330211 7 H s 93 -0.241444 6 H s + 6 0.185975 1 O px 39 0.168407 2 H s + + Vector 13 Occ=0.000000D+00 E= 6.973536D-02 + MO Center= -5.6D-01, 2.0D+00, 8.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 2.065640 6 H s 87 -1.356961 5 H s - 60 -0.735170 4 N px 99 -0.693475 7 H s - 62 -0.597498 4 N pz 54 -0.209803 4 N px - 56 -0.171401 4 N pz 61 0.154285 4 N py - - Vector 14 Occ=0.000000D+00 E= 7.197563D-02 - MO Center= -7.8D-01, -1.8D+00, -6.8D-02, r^2= 4.0D+00 + 93 2.065615 6 H s 87 -1.357008 5 H s + 60 0.735153 4 N px 99 -0.693435 7 H s + 62 -0.597514 4 N pz 54 0.209800 4 N px + 56 -0.171407 4 N pz 61 -0.154279 4 N py + + Vector 14 Occ=0.000000D+00 E= 7.197548D-02 + MO Center= 7.8D-01, 1.8D+00, -6.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 1.975513 7 H s 87 -1.582228 5 H s - 62 -0.739666 4 N pz 60 0.583123 4 N px - 93 -0.371521 6 H s 56 -0.213956 4 N pz - 54 0.169811 4 N px - - Vector 15 Occ=0.000000D+00 E= 1.729033D-01 - MO Center= 3.8D-02, 5.5D-01, -2.9D-03, r^2= 4.1D+00 + 99 1.975532 7 H s 87 -1.582183 5 H s + 62 -0.739647 4 N pz 60 -0.583139 4 N px + 93 -0.371565 6 H s 56 -0.213952 4 N pz + 54 -0.169817 4 N px + + Vector 15 Occ=0.000000D+00 E= 1.729009D-01 + MO Center= -3.8D-02, -5.5D-01, -2.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.777038 2 H s 45 -1.308068 3 H s - 13 0.783426 1 O py 5 -0.733236 1 O s - 61 -0.503401 4 N py 99 -0.411594 7 H s - 87 -0.350614 5 H s 93 -0.280863 6 H s - 4 -0.277894 1 O s 7 0.238735 1 O py - - Vector 16 Occ=0.000000D+00 E= 2.340398D-01 - MO Center= 6.5D-02, -9.3D-01, -1.1D-01, r^2= 3.4D+00 + 39 2.777022 2 H s 45 -1.308032 3 H s + 13 -0.783418 1 O py 5 -0.733241 1 O s + 61 0.503402 4 N py 99 -0.411591 7 H s + 87 -0.350613 5 H s 93 -0.280864 6 H s + 4 -0.277900 1 O s 7 -0.238736 1 O py + + Vector 16 Occ=0.000000D+00 E= 2.340400D-01 + MO Center= -6.5D-02, 9.3D-01, -1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.443495 4 N px 92 -1.287728 6 H s - 98 0.948225 7 H s 44 -0.474447 3 H s - 12 0.419469 1 O px 39 0.373055 2 H s - 86 0.371202 5 H s 62 0.356423 4 N pz - 70 -0.202859 4 N dxy 71 0.188867 4 N dxz - - Vector 17 Occ=0.000000D+00 E= 2.379555D-01 - MO Center= 1.2D-01, -1.1D+00, 1.2D-01, r^2= 3.2D+00 + 60 1.443489 4 N px 92 1.287732 6 H s + 98 -0.948223 7 H s 44 0.474457 3 H s + 12 0.419470 1 O px 39 -0.373007 2 H s + 86 -0.371190 5 H s 62 -0.356411 4 N pz + 70 0.202860 4 N dxy 71 0.188866 4 N dxz + + Vector 17 Occ=0.000000D+00 E= 2.379556D-01 + MO Center= -1.2D-01, 1.1D+00, 1.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 1.494705 4 N pz 86 1.359197 5 H s - 98 -0.997030 7 H s 60 -0.367070 4 N px - 92 -0.355641 6 H s 11 -0.233504 1 O pz - 14 0.225123 1 O pz 73 -0.206589 4 N dyz - 59 0.150190 4 N pz - - Vector 18 Occ=0.000000D+00 E= 3.179942D-01 - MO Center= -9.3D-02, -1.7D+00, -1.0D-02, r^2= 3.5D+00 + 62 1.494698 4 N pz 86 1.359197 5 H s + 98 -0.997022 7 H s 60 0.367065 4 N px + 92 -0.355644 6 H s 11 -0.233509 1 O pz + 14 0.225136 1 O pz 73 0.206589 4 N dyz + 59 0.150192 4 N pz + + Vector 18 Occ=0.000000D+00 E= 3.179938D-01 + MO Center= 9.3D-02, 1.7D+00, -1.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 1.941403 4 N py 38 -1.083480 2 H s - 92 0.988264 6 H s 53 -0.945855 4 N s - 39 -0.811099 2 H s 86 0.809437 5 H s - 58 -0.719053 4 N py 5 0.665484 1 O s - 98 0.647456 7 H s 13 -0.591309 1 O py - - Vector 19 Occ=0.000000D+00 E= 3.395993D-01 - MO Center= -1.3D-01, 4.5D-01, 1.0D-02, r^2= 4.4D+00 + 61 1.941399 4 N py 38 1.083479 2 H s + 92 -0.988260 6 H s 53 0.945873 4 N s + 39 0.811086 2 H s 86 -0.809434 5 H s + 58 -0.719051 4 N py 5 -0.665477 1 O s + 98 -0.647455 7 H s 13 -0.591315 1 O py + + Vector 19 Occ=0.000000D+00 E= 3.395981D-01 + MO Center= 1.3D-01, -4.5D-01, 1.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.600799 4 N s 39 -2.200492 2 H s - 38 1.192731 2 H s 44 -0.807491 3 H s - 5 0.792708 1 O s 51 -0.791831 4 N s - 45 0.750974 3 H s 93 -0.613313 6 H s - 61 0.564689 4 N py 92 0.555358 6 H s - - Vector 20 Occ=0.000000D+00 E= 3.843146D-01 - MO Center= 1.3D-01, 8.2D-01, -2.3D-02, r^2= 6.4D+00 + 53 2.600752 4 N s 39 -2.200499 2 H s + 38 1.192711 2 H s 44 -0.807533 3 H s + 5 0.792699 1 O s 51 -0.791821 4 N s + 45 0.751013 3 H s 93 -0.613323 6 H s + 61 -0.564695 4 N py 92 0.555377 6 H s + + Vector 20 Occ=0.000000D+00 E= 3.843091D-01 + MO Center= -1.3D-01, -8.2D-01, -2.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.414683 4 N s 44 1.320661 3 H s - 99 -0.937811 7 H s 87 -0.909609 5 H s - 13 -0.812338 1 O py 61 -0.789607 4 N py - 51 -0.775328 4 N s 93 -0.714224 6 H s - 45 -0.702939 3 H s 9 -0.690743 1 O px - - Vector 21 Occ=0.000000D+00 E= 3.976776D-01 - MO Center= -6.0D-01, 1.2D-01, -2.3D-02, r^2= 6.3D+00 + 53 3.414246 4 N s 44 1.320629 3 H s + 99 -0.937562 7 H s 87 -0.909415 5 H s + 13 0.812460 1 O py 61 0.789455 4 N py + 51 -0.775195 4 N s 93 -0.714148 6 H s + 45 -0.702931 3 H s 9 0.690836 1 O px + + Vector 21 Occ=0.000000D+00 E= 3.976733D-01 + MO Center= 6.0D-01, -1.2D-01, -2.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.072513 4 N s 99 -1.195649 7 H s - 39 0.964542 2 H s 87 -0.961480 5 H s - 98 0.847567 7 H s 13 0.827915 1 O py - 61 -0.758301 4 N py 12 -0.729362 1 O px - 51 -0.651475 4 N s 86 0.603777 5 H s - - Vector 22 Occ=0.000000D+00 E= 4.119870D-01 - MO Center= 5.3D-02, 6.2D-01, 1.1D-01, r^2= 5.1D+00 + 53 2.073195 4 N s 99 -1.195789 7 H s + 39 0.964475 2 H s 87 -0.961649 5 H s + 98 0.847602 7 H s 13 -0.827776 1 O py + 61 0.758426 4 N py 12 0.729347 1 O px + 51 -0.651636 4 N s 86 0.603792 5 H s + + Vector 22 Occ=0.000000D+00 E= 4.119818D-01 + MO Center= -5.3D-02, -6.2D-01, 1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.130522 1 O pz 93 -1.049500 6 H s - 11 -0.885605 1 O pz 87 0.833655 5 H s - 86 -0.619875 5 H s 59 -0.598766 4 N pz - 92 0.568039 6 H s 53 0.519283 4 N s - 62 0.428323 4 N pz 99 -0.381654 7 H s - - Vector 23 Occ=0.000000D+00 E= 4.188095D-01 - MO Center= 4.7D-01, -5.3D-02, -6.6D-02, r^2= 5.6D+00 + 14 1.130601 1 O pz 93 -1.049226 6 H s + 11 -0.885652 1 O pz 87 0.833670 5 H s + 86 -0.619887 5 H s 59 -0.598705 4 N pz + 92 0.567950 6 H s 53 0.518971 4 N s + 62 0.428203 4 N pz 99 -0.381616 7 H s + + Vector 23 Occ=0.000000D+00 E= 4.188069D-01 + MO Center= -4.7D-01, 5.3D-02, -6.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.138000 4 N s 93 -1.563589 6 H s - 39 1.174063 2 H s 44 -1.147342 3 H s - 61 -1.132632 4 N py 38 -1.029750 2 H s - 87 -0.778120 5 H s 12 0.641711 1 O px - 58 0.570113 4 N py 92 0.514959 6 H s - - Vector 24 Occ=0.000000D+00 E= 4.482258D-01 - MO Center= -3.6D-01, -1.2D+00, 1.8D-02, r^2= 4.6D+00 + 53 2.138107 4 N s 93 -1.563732 6 H s + 39 1.174135 2 H s 44 -1.147338 3 H s + 61 1.132701 4 N py 38 -1.029811 2 H s + 87 -0.777984 5 H s 12 -0.641695 1 O px + 58 -0.570147 4 N py 92 0.515020 6 H s + + Vector 24 Occ=0.000000D+00 E= 4.482245D-01 + MO Center= 3.6D-01, 1.2D+00, 1.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 2.353668 7 H s 62 -1.660677 4 N pz - 87 -1.631430 5 H s 60 1.447197 4 N px - 59 1.084451 4 N pz 57 -0.938384 4 N px - 98 -0.652871 7 H s 86 0.532281 5 H s - 93 -0.426715 6 H s 44 0.401824 3 H s - - Vector 25 Occ=0.000000D+00 E= 4.548853D-01 - MO Center= 1.7D-01, -7.2D-01, -5.9D-02, r^2= 5.9D+00 + 99 2.353706 7 H s 62 -1.660698 4 N pz + 87 -1.631463 5 H s 60 -1.447194 4 N px + 59 1.084468 4 N pz 57 0.938386 4 N px + 98 -0.652902 7 H s 86 0.532287 5 H s + 93 -0.426698 6 H s 44 0.401784 3 H s + + Vector 25 Occ=0.000000D+00 E= 4.548828D-01 + MO Center= -1.7D-01, 7.2D-01, -5.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 1.890796 6 H s 87 -1.658153 5 H s - 60 -1.544229 4 N px 62 -1.410935 4 N pz - 57 0.935378 4 N px 59 0.871856 4 N pz - 53 0.739317 4 N s 99 -0.740268 7 H s - 44 -0.681177 3 H s 45 0.608411 3 H s - - Vector 26 Occ=0.000000D+00 E= 5.406290D-01 - MO Center= 5.1D-01, 1.4D+00, 3.7D-02, r^2= 4.1D+00 + 93 1.890822 6 H s 87 -1.658192 5 H s + 60 1.544241 4 N px 62 -1.410949 4 N pz + 57 -0.935392 4 N px 59 0.871869 4 N pz + 53 0.739351 4 N s 99 -0.740288 7 H s + 44 -0.681126 3 H s 45 0.608442 3 H s + + Vector 26 Occ=0.000000D+00 E= 5.406235D-01 + MO Center= -5.1D-01, -1.4D+00, 3.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.330073 4 N s 5 -2.116135 1 O s - 45 1.965358 3 H s 12 -1.862228 1 O px - 39 -1.566985 2 H s 13 -1.063774 1 O py - 9 0.712929 1 O px 3 0.695121 1 O s - 93 -0.631480 6 H s 10 0.511415 1 O py - + 53 2.329862 4 N s 5 -2.116135 1 O s + 45 1.965362 3 H s 12 1.862263 1 O px + 39 -1.567002 2 H s 13 1.063801 1 O py + 9 -0.712918 1 O px 3 0.695095 1 O s + 93 -0.631490 6 H s 10 -0.511436 1 O py + center of mass -------------- - x = -0.03372255 y = 0.15154063 z = -0.00007119 + x = 0.03372255 y = -0.15154063 z = -0.00007119 moments of inertia (a.u.) ------------------ - 290.684534368250 0.000000000000 0.000000000000 + 290.684534368251 0.000000000000 0.000000000000 0.000000000000 12.365155545698 0.000000000000 0.000000000000 0.000000000000 293.455941489252 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -10.000000 -10.000000 20.000000 - - 1 1 0 0 0.521068 0.260534 0.260534 0.000000 - 1 0 1 0 -1.409846 -0.704923 -0.704923 0.000000 - 1 0 0 1 0.000641 0.000320 0.000320 0.000000 - - 2 2 0 0 -8.916499 -8.153922 -8.153922 7.391345 - 2 1 1 0 2.485851 -0.244280 -0.244280 2.974411 - 2 1 0 1 -0.003008 -0.001578 -0.001578 0.000149 - 2 0 2 0 -9.635255 -88.286749 -88.286749 166.938243 - 2 0 1 1 -0.007733 0.001428 0.001428 -0.010589 - 2 0 0 2 -10.294087 -7.526858 -7.526858 4.759629 - - - + + 1 1 0 0 -0.521081 -0.260541 -0.260541 0.000000 + 1 0 1 0 1.409899 0.704949 0.704949 0.000000 + 1 0 0 1 0.000640 0.000320 0.000320 0.000000 + + 2 2 0 0 -8.916277 -8.153811 -8.153811 7.391345 + 2 1 1 0 2.485997 -0.244207 -0.244207 2.974411 + 2 1 0 1 0.003011 0.001580 0.001580 -0.000149 + 2 0 2 0 -9.635370 -88.286806 -88.286806 166.938243 + 2 0 1 1 0.007732 -0.001429 -0.001429 0.010589 + 2 0 0 2 -10.293893 -7.526761 -7.526761 4.759629 + + + NWChem DFT Gradient Module -------------------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + charge = 0.00 wavefunction = closed shell @@ -2035,29 +2032,29 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 atom coordinates gradient x y z x y z - 1 O -0.141319 2.976145 0.000084 -0.003756 0.000841 -0.000035 - 2 H -0.011838 1.127597 0.001434 -0.000679 -0.001883 0.000040 - 3 H 1.598561 3.538432 -0.003797 0.004036 0.001384 0.000007 - 4 N -0.008715 -2.633475 -0.000455 0.000434 -0.000356 -0.000147 - 5 H -0.185990 -3.340843 -1.778914 -0.000016 0.000048 -0.000245 - 6 H 1.415122 -3.608854 0.846494 0.000406 -0.000359 0.000170 - 7 H -1.624298 -3.091170 0.937296 -0.000419 0.000329 0.000210 - + 1 O 0.141319 -2.976145 0.000084 0.003754 -0.000841 -0.000035 + 2 H 0.011838 -1.127597 0.001434 0.000677 0.001881 0.000040 + 3 H -1.598561 -3.538432 -0.003797 -0.004032 -0.001382 0.000007 + 4 N 0.008715 2.633475 -0.000455 -0.000436 0.000357 -0.000147 + 5 H 0.185990 3.340843 -1.778914 0.000016 -0.000048 -0.000245 + 6 H -1.415122 3.608854 0.846494 -0.000404 0.000358 0.000170 + 7 H 1.624298 3.091170 0.937296 0.000420 -0.000328 0.000210 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 1.23 | + | CPU | 0.01 | 1.81 | ---------------------------------------- - | WALL | 0.00 | 1.23 | + | WALL | 0.01 | 1.85 | ---------------------------------------- - Task times cpu: 12.1s wall: 14.9s - - + Task times cpu: 17.9s wall: 18.3s + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -2068,26 +2065,26 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 auto-z ------ Looking for out-of-plane bends - - + + Geometry "geometry" -> " " --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 0.00000000 0.00000000 -0.11403216 2 H 1.0000 0.66196869 0.66196869 0.26607504 3 H 1.0000 -0.90426604 0.24229736 0.26607504 4 H 1.0000 0.24229736 -0.90426604 0.26607504 - + Atomic Mass ----------- - + N 14.003070 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 11.9775159069 @@ -2096,26 +2093,26 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.01039 @@ -2130,8 +2127,8 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 10 Torsion 2 4 1 3 -113.82384 11 Torsion 3 2 1 4 -113.82384 12 Torsion 2 3 1 4 113.82384 - - + + XYZ format geometry ------------------- 4 @@ -2140,7 +2137,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 H 0.66196869 0.66196869 0.26607504 H -0.90426604 0.24229736 0.26607504 H 0.24229736 -0.90426604 0.26607504 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -2169,17 +2166,36 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 - + NWChem DFT Module ----------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N def2-tzvp 11 36 5s3p2d1f + H def2-tzvp 4 6 3s1p + + + Symmetry analysis of basis + -------------------------- + + a1 20 + a2 2 + e 32 + Caching 1-el integrals Rotation of axis - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -2198,7 +2214,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- S12h Method XC Functional @@ -2207,7 +2223,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 S12h(GGA-part) Exchange Functional 0.750 non-local Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -2220,7 +2236,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 Grid pruning is: on Number of quadrature shells: 130 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2235,7 +2251,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 dE on: start N/A start dE off: 2 iters N/A 99 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -2250,23 +2266,22 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 nmo= 54nmo_file= 102 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was - specified, or linear dependence has changed, + Either an incorrect movecs file was specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : (CAM-)S12g/(CAM-)S12h gradients/frequencies - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -55.81097942 - + Non-variational initial energy ------------------------------ @@ -2275,27 +2290,27 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 2-e energy = 30.039157 HOMO = -0.383258 LUMO = 0.062069 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 e - + Orbital symmetries: - + 1 a1 2 a1 3 e 4 e 5 a1 6 a1 7 e 8 e 9 e 10 e 11 a1 12 a1 13 e 14 e 15 a1 - - Time after variat. SCF: 31.0 - Time prior to 1st pass: 31.0 - Grid_pts file = ./dft_s12gh.gridpts.0 + Time after variat. SCF: 50.1 + Time prior to 1st pass: 50.1 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 2292723 + Max. records in memory = 8 Max. recs in file = 38706 Memory utilization after 1st SCF pass: @@ -2304,183 +2319,171 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d=80,ls=0.0,diis 1 -56.5495479505 -6.85D+01 8.63D-03 3.44D-01 31.2 - Resetting Diis - d=80,ls=0.0,diis 2 -56.5564098900 -6.86D-03 4.26D-03 1.77D-01 31.3 - d= 0,ls=0.0,diis 3 -56.5596714374 -3.26D-03 4.96D-03 1.23D-01 31.4 - d= 0,ls=0.0,diis 4 -56.5687861789 -9.11D-03 2.30D-03 5.69D-02 31.5 - d= 0,ls=0.0,diis 5 -56.5733656230 -4.58D-03 8.10D-04 1.13D-02 31.6 - d= 0,ls=0.0,diis 6 -56.5744910228 -1.13D-03 8.46D-05 6.42D-05 31.8 - d= 0,ls=0.0,diis 7 -56.5744975311 -6.51D-06 6.09D-06 1.35D-07 31.9 - d= 0,ls=0.0,diis 8 -56.5744975459 -1.48D-08 1.36D-06 3.31D-09 32.1 + d=80,ls=0.0,diis 1 -56.5495663518 -6.85D+01 8.63D-03 3.44D-01 50.4 + d=80,ls=0.0,diis 2 -56.5564282913 -6.86D-03 4.26D-03 1.77D-01 50.7 + d= 0,ls=0.0,diis 3 -56.5596898387 -3.26D-03 3.90D-03 1.23D-01 50.9 + d= 0,ls=0.0,diis 4 -56.5744960623 -1.48D-02 1.45D-04 2.02D-04 51.2 + d= 0,ls=0.0,diis 5 -56.5745159074 -1.98D-05 1.11D-05 3.88D-07 51.4 + d= 0,ls=0.0,diis 6 -56.5745159458 -3.84D-08 2.73D-06 1.44D-08 51.6 - s6 scale factor = 1.000000000000 - s8 scale factor = 0.377058160000 - sr6 scale factor = 1.077352220000 - sr8 scale factor = 1.000000000000 - vdW contrib = -0.000018401295 - - - - - Total DFT energy = -56.574515947230 - One electron energy = -99.740116273902 - Coulomb energy = 39.217950072599 - Exchange-Corr. energy = -8.029847251561 + Total DFT energy = -56.574515945837 + One electron energy = -99.740001319970 + Coulomb energy = 39.217820380962 + Exchange-Corr. energy = -8.029832512463 Nuclear repulsion energy = 11.977515906929 - Numeric. integr. density = 10.000000213566 + Dispersion correction = -0.000018401295 + + Numeric. integr. density = 10.000000213577 + + Total iterative time = 1.5s - Total iterative time = 1.1s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 e 2.0 2.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.436820D+01 Symmetry=a1 - MO Center= -4.2D-21, -2.1D-21, -1.1D-01, r^2= 2.0D-02 + MO Center= 5.2D-18, -5.0D-18, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.622559 1 N s 1 0.449892 1 N s - - Vector 2 Occ=2.000000D+00 E=-8.800479D-01 Symmetry=a1 - MO Center= 3.0D-16, -2.1D-17, 8.3D-02, r^2= 6.9D-01 + + Vector 2 Occ=2.000000D+00 E=-8.800502D-01 Symmetry=a1 + MO Center= -2.4D-17, -2.6D-17, 8.3D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.489665 1 N s 3 0.246389 1 N s - 2 -0.207174 1 N s - - Vector 3 Occ=2.000000D+00 E=-4.760730D-01 Symmetry=e - MO Center= -1.6D-01, -9.8D-02, 5.5D-02, r^2= 9.6D-01 + 4 0.489666 1 N s 3 0.246389 1 N s + 2 -0.207175 1 N s + + Vector 3 Occ=2.000000D+00 E=-4.760748D-01 Symmetry=e + MO Center= 1.8D-01, 2.3D-03, 5.5D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.270371 1 N px 44 -0.216715 3 H s - 7 -0.215176 1 N py 9 0.193096 1 N px - 50 0.190020 4 H s 43 -0.159371 3 H s - 10 -0.153676 1 N py - - Vector 4 Occ=2.000000D+00 E=-4.760730D-01 Symmetry=e - MO Center= 1.6D-01, 9.8D-02, 5.5D-02, r^2= 9.6D-01 + 7 0.318418 1 N py 10 0.227410 1 N py + 38 0.218905 2 H s 50 -0.186608 4 H s + 37 0.160982 2 H s + + Vector 4 Occ=2.000000D+00 E=-4.760748D-01 Symmetry=e + MO Center= -1.8D-01, -2.3D-03, 5.5D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.270371 1 N py 38 0.234829 2 H s - 6 0.215176 1 N px 10 0.193096 1 N py - 37 0.172692 2 H s 9 0.153676 1 N px - - Vector 5 Occ=2.000000D+00 E=-2.802118D-01 Symmetry=a1 - MO Center= -2.5D-17, -1.0D-16, -2.6D-01, r^2= 9.3D-01 + 6 0.318418 1 N px 44 -0.234124 3 H s + 9 0.227410 1 N px 43 -0.172174 3 H s + + Vector 5 Occ=2.000000D+00 E=-2.802133D-01 Symmetry=a1 + MO Center= -1.1D-18, -8.7D-19, -2.6D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.399769 1 N pz 14 0.348256 1 N pz - 11 0.319467 1 N pz 4 -0.157324 1 N s - - Vector 6 Occ=0.000000D+00 E= 3.505252D-02 Symmetry=a1 - MO Center= -2.0D-14, -2.9D-14, 4.5D-01, r^2= 4.6D+00 + 8 0.399769 1 N pz 14 0.348254 1 N pz + 11 0.319467 1 N pz 4 -0.157325 1 N s + + Vector 6 Occ=0.000000D+00 E= 3.505174D-02 Symmetry=a1 + MO Center= -1.3D-15, -1.1D-15, 4.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.272922 1 N s 39 -1.046560 2 H s - 45 -1.046560 3 H s 51 -1.046560 4 H s - 4 0.526282 1 N s 14 0.438903 1 N pz + 5 2.272918 1 N s 39 -1.046558 2 H s + 45 -1.046558 3 H s 51 -1.046558 4 H s + 4 0.526283 1 N s 14 0.438903 1 N pz 21 -0.223672 1 N dxx 24 -0.223672 1 N dyy 26 -0.205451 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 1.190510D-01 Symmetry=e - MO Center= -2.6D-01, 6.7D-01, 4.7D-01, r^2= 4.3D+00 + + Vector 7 Occ=0.000000D+00 E= 1.190502D-01 Symmetry=e + MO Center= 3.5D-01, 6.3D-01, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -2.012580 3 H s 39 1.895014 2 H s - 12 -0.982859 1 N px 6 -0.245557 1 N px - 13 -0.209217 1 N py - - Vector 8 Occ=0.000000D+00 E= 1.190510D-01 Symmetry=e - MO Center= 2.6D-01, -6.7D-01, 4.7D-01, r^2= 4.3D+00 + 39 2.237058 2 H s 45 -1.391224 3 H s + 51 -0.845833 4 H s 12 -0.802660 1 N px + 13 -0.604581 1 N py 6 -0.200537 1 N px + 38 -0.157021 2 H s 7 -0.151049 1 N py + + Vector 8 Occ=0.000000D+00 E= 1.190502D-01 Symmetry=e + MO Center= -3.5D-01, -6.3D-01, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.256051 4 H s 39 -1.229840 2 H s - 45 -1.026211 3 H s 13 0.982859 1 N py - 7 0.245557 1 N py 12 -0.209217 1 N px - 50 -0.158356 4 H s - - Vector 9 Occ=0.000000D+00 E= 3.084268D-01 Symmetry=e - MO Center= 2.2D-01, -6.2D-02, -2.6D-01, r^2= 2.8D+00 + 51 2.094790 4 H s 45 -1.779908 3 H s + 13 0.802660 1 N py 12 -0.604581 1 N px + 39 -0.314882 2 H s 7 0.200537 1 N py + 6 -0.151049 1 N px + + Vector 9 Occ=0.000000D+00 E= 3.084262D-01 Symmetry=e + MO Center= -2.2D-01, -6.8D-02, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.653735 1 N px 44 1.509859 3 H s - 38 -0.766440 2 H s 50 -0.743420 4 H s - 13 -0.427552 1 N py 23 0.271138 1 N dxz - 9 0.159893 1 N px - - Vector 10 Occ=0.000000D+00 E= 3.084268D-01 Symmetry=e - MO Center= -2.2D-01, 6.2D-02, -2.6D-01, r^2= 2.8D+00 + 13 1.460189 1 N py 38 -1.466684 2 H s + 50 1.044016 4 H s 12 0.886270 1 N px + 44 0.422668 3 H s 25 0.239406 1 N dyz + 22 0.237592 1 N dxy + + Vector 10 Occ=0.000000D+00 E= 3.084262D-01 Symmetry=e + MO Center= 2.2D-01, 6.8D-02, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.653735 1 N py 50 1.314222 4 H s - 38 -1.300932 2 H s 12 0.427552 1 N px - 25 0.271138 1 N dyz 22 0.210742 1 N dxy - 10 0.159893 1 N py - - Vector 11 Occ=0.000000D+00 E= 3.410830D-01 Symmetry=a1 - MO Center= -5.0D-17, -4.0D-17, -4.8D-01, r^2= 2.9D+00 + 12 1.460189 1 N px 44 1.449553 3 H s + 50 -1.090818 4 H s 13 -0.886270 1 N py + 38 -0.358736 2 H s 23 0.239406 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 3.410823D-01 Symmetry=a1 + MO Center= -3.6D-15, -6.3D-15, -4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.409056 1 N pz 11 -1.020210 1 N pz - 3 0.554290 1 N s 5 -0.432600 1 N s - 21 0.360305 1 N dxx 24 0.360305 1 N dyy - 4 -0.353821 1 N s 26 0.332640 1 N dzz - 38 -0.302955 2 H s 44 -0.302955 3 H s - - Vector 12 Occ=0.000000D+00 E= 4.508177D-01 Symmetry=a1 - MO Center= -6.9D-17, 1.4D-15, 4.7D-01, r^2= 3.8D+00 + 14 1.409058 1 N pz 11 -1.020209 1 N pz + 3 0.554288 1 N s 5 -0.432589 1 N s + 21 0.360303 1 N dxx 24 0.360303 1 N dyy + 4 -0.353819 1 N s 26 0.332638 1 N dzz + 38 -0.302956 2 H s 44 -0.302956 3 H s + + Vector 12 Occ=0.000000D+00 E= 4.508164D-01 Symmetry=a1 + MO Center= 1.0D-14, 3.2D-15, 4.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.147102 1 N s 3 -1.457406 1 N s - 39 -1.443695 2 H s 45 -1.443695 3 H s - 51 -1.443695 4 H s 21 -0.970785 1 N dxx - 24 -0.970785 1 N dyy 26 -0.963423 1 N dzz - 14 0.955487 1 N pz 11 -0.722716 1 N pz - - Vector 13 Occ=0.000000D+00 E= 5.020945D-01 Symmetry=a1 - MO Center= -6.6D-15, -3.9D-14, 3.3D-01, r^2= 2.4D+00 + 5 5.147092 1 N s 3 -1.457403 1 N s + 39 -1.443694 2 H s 45 -1.443694 3 H s + 51 -1.443694 4 H s 21 -0.970783 1 N dxx + 24 -0.970783 1 N dyy 26 -0.963421 1 N dzz + 14 0.955483 1 N pz 11 -0.722714 1 N pz + + Vector 13 Occ=0.000000D+00 E= 5.020935D-01 Symmetry=a1 + MO Center= -2.0D-14, -7.5D-14, 3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.338818 1 N s 38 -1.411415 2 H s - 44 -1.411415 3 H s 50 -1.411415 4 H s - 14 1.084486 1 N pz 4 1.078791 1 N s - 3 -0.907911 1 N s 39 -0.684933 2 H s - 45 -0.684933 3 H s 51 -0.684933 4 H s - - Vector 14 Occ=0.000000D+00 E= 5.185488D-01 Symmetry=e - MO Center= -3.6D-01, -3.6D-02, 1.8D-01, r^2= 3.4D+00 + 5 5.338827 1 N s 38 -1.411413 2 H s + 44 -1.411413 3 H s 50 -1.411413 4 H s + 14 1.084486 1 N pz 4 1.078789 1 N s + 3 -0.907914 1 N s 39 -0.684936 2 H s + 45 -0.684936 3 H s 51 -0.684936 4 H s + + Vector 14 Occ=0.000000D+00 E= 5.185477D-01 Symmetry=e + MO Center= -8.8D-02, -3.5D-01, 1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 2.419846 3 H s 12 1.933397 1 N px - 51 -1.593231 4 H s 9 -1.479118 1 N px - 44 -0.941531 3 H s 13 -0.916606 1 N py - 39 -0.826614 2 H s 10 0.701237 1 N py - 50 0.619906 4 H s 38 0.321625 2 H s - - Vector 15 Occ=0.000000D+00 E= 5.185488D-01 Symmetry=e - MO Center= 3.6D-01, 3.6D-02, 1.8D-01, r^2= 3.4D+00 + 51 2.381175 4 H s 13 1.861488 1 N py + 45 -1.725542 3 H s 10 -1.424102 1 N py + 12 -1.055017 1 N px 50 -0.926482 4 H s + 9 0.807124 1 N px 44 0.671384 3 H s + 39 -0.655632 2 H s 7 -0.256496 1 N py + + Vector 15 Occ=0.000000D+00 E= 5.185477D-01 Symmetry=e + MO Center= 8.8D-02, 3.5D-01, 1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.316951 2 H s 13 -1.933397 1 N py - 51 -1.874345 4 H s 10 1.479118 1 N py - 12 -0.916606 1 N px 38 -0.901496 2 H s - 50 0.729283 4 H s 9 0.701237 1 N px - 45 -0.442607 3 H s 7 0.266405 1 N py - + 39 2.371014 2 H s 12 -1.861488 1 N px + 45 -1.753301 3 H s 9 1.424102 1 N px + 13 -1.055017 1 N py 38 -0.922528 2 H s + 10 0.807124 1 N py 44 0.682185 3 H s + 51 -0.617713 4 H s 6 0.256496 1 N px + center of mass -------------- @@ -2491,34 +2494,34 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 6.014242793971 0.000000000000 0.000000000000 0.000000000000 6.014242793971 0.000000000000 0.000000000000 0.000000000000 9.462566422454 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.668125 0.334062 0.334062 0.000000 - - 2 2 0 0 -4.618331 -4.656440 -4.656440 4.694548 + 1 0 0 1 0.668120 0.334060 0.334060 0.000000 + + 2 2 0 0 -4.618320 -4.656434 -4.656434 4.694548 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.618331 -4.656440 -4.656440 4.694548 + 2 0 2 0 -4.618320 -4.656434 -4.656434 4.694548 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -6.848046 -3.965773 -3.965773 1.083501 - - - + 2 0 0 2 -6.848038 -3.965769 -3.965769 1.083501 + + + NWChem DFT Gradient Module -------------------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + charge = 0.00 wavefunction = closed shell @@ -2531,46 +2534,60 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 atom coordinates gradient x y z x y z - 1 N 0.000000 0.000000 -0.215490 0.000000 0.000000 -0.000586 + 1 N 0.000000 0.000000 -0.215490 0.000000 0.000000 -0.000585 2 H 1.250939 1.250939 0.502809 -0.000027 -0.000027 0.000194 - 3 H -1.708815 0.457876 0.502809 0.000036 -0.000010 0.000194 - 4 H 0.457876 -1.708815 0.502809 -0.000010 0.000036 0.000194 - + 3 H -1.708815 0.457876 0.502809 0.000037 -0.000010 0.000194 + 4 H 0.457876 -1.708815 0.502809 -0.000010 0.000037 0.000194 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.13 | ---------------------------------------- - | WALL | 0.00 | 0.10 | + | WALL | 0.00 | 0.14 | ---------------------------------------- - Task times cpu: 1.5s wall: 6.4s - - + Task times cpu: 2.1s wall: 2.3s + + NWChem Input Module ------------------- - - - - + + + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - - - + + + NWChem Analytic Hessian ----------------------- - - + + itol2e modified to match energy + convergence criterion. + NWChem DFT Module ----------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N def2-tzvp 11 36 5s3p2d1f + H def2-tzvp 4 6 3s1p + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -2589,7 +2606,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 1.00D-06 - + XC Information -------------- S12h Method XC Functional @@ -2598,7 +2615,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 S12h(GGA-part) Exchange Functional 0.750 non-local Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -2611,7 +2628,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 Grid pruning is: on Number of quadrature shells: 250 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2626,7 +2643,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 dE on: start N/A start dE off: 2 iters N/A 99 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -2640,12 +2657,12 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 (CAM-)S12g/(CAM-)S12h gradients/frequencies - Time after variat. SCF: 32.4 - Time prior to 1st pass: 32.4 + Time after variat. SCF: 52.2 + Time prior to 1st pass: 52.2 - Grid_pts file = ./dft_s12gh.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 2292764 + Max. records in memory = 15 Max. recs in file = 38706 Memory utilization after 1st SCF pass: @@ -2654,101 +2671,92 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d=80,ls=0.0,diis 1 -56.5744975767 -6.86D+01 1.68D-07 1.24D-11 32.7 - Resetting Diis - d=80,ls=0.0,diis 2 -56.5744975767 -5.26D-13 1.55D-07 7.15D-12 32.9 - d= 0,ls=0.0,diis 3 -56.5744975767 -4.55D-13 1.14D-07 5.21D-12 33.1 + d=80,ls=0.0,diis 1 -56.5745159780 -6.86D+01 3.11D-07 1.52D-10 52.7 + d=80,ls=0.0,diis 2 -56.5745159780 -4.95D-12 2.80D-07 6.58D-11 53.1 - s6 scale factor = 1.000000000000 - s8 scale factor = 0.377058160000 - sr6 scale factor = 1.077352220000 - sr8 scale factor = 1.000000000000 - vdW contrib = -0.000018401295 - - - - - Total DFT energy = -56.574515978013 - One electron energy = -99.740163109942 - Coulomb energy = 39.218002099557 - Exchange-Corr. energy = -8.029852473263 + Total DFT energy = -56.574515977993 + One electron energy = -99.740171522025 + Coulomb energy = 39.218011674546 + Exchange-Corr. energy = -8.029853636149 Nuclear repulsion energy = 11.977515906929 - Numeric. integr. density = 10.000000255908 + Dispersion correction = -0.000018401295 + + Numeric. integr. density = 10.000000255889 + + Total iterative time = 1.0s - Total iterative time = 0.7s - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.436820D+01 - MO Center= -9.6D-11, -9.6D-11, -1.1D-01, r^2= 2.0D-02 + MO Center= -9.5D-11, -9.5D-11, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.622559 1 N s 1 0.449892 1 N s - - Vector 2 Occ=2.000000D+00 E=-8.800473D-01 - MO Center= 3.8D-11, 3.7D-11, 8.3D-02, r^2= 6.9D-01 + + Vector 2 Occ=2.000000D+00 E=-8.800477D-01 + MO Center= 5.2D-10, 5.2D-10, 8.3D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.489666 1 N s 3 0.246389 1 N s 2 -0.207174 1 N s - - Vector 3 Occ=2.000000D+00 E=-4.760726D-01 + + Vector 3 Occ=2.000000D+00 E=-4.760729D-01 MO Center= 1.3D-01, 1.3D-01, 5.5D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.244337 1 N px 7 0.244337 1 N py 38 0.236341 2 H s 9 0.174502 1 N px - 10 0.174503 1 N py 37 0.173804 2 H s - - Vector 4 Occ=2.000000D+00 E=-4.760726D-01 + 10 0.174502 1 N py 37 0.173804 2 H s + + Vector 4 Occ=2.000000D+00 E=-4.760729D-01 MO Center= -1.3D-01, -1.3D-01, 5.5D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.244337 1 N px 7 -0.244337 1 N py - 44 -0.204678 3 H s 50 0.204677 4 H s - 9 0.174503 1 N px 10 -0.174502 1 N py + 44 -0.204677 3 H s 50 0.204677 4 H s + 9 0.174502 1 N px 10 -0.174502 1 N py 43 -0.150519 3 H s 49 0.150519 4 H s - - Vector 5 Occ=2.000000D+00 E=-2.802115D-01 - MO Center= -2.3D-09, -2.3D-09, -2.6D-01, r^2= 9.3D-01 + + Vector 5 Occ=2.000000D+00 E=-2.802120D-01 + MO Center= -2.2D-09, -2.2D-09, -2.6D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.399769 1 N pz 14 0.348257 1 N pz + 8 0.399770 1 N pz 14 0.348256 1 N pz 11 0.319467 1 N pz 4 -0.157325 1 N s - - Vector 6 Occ=0.000000D+00 E= 3.505269D-02 - MO Center= -9.3D-08, -9.3D-08, 4.5D-01, r^2= 4.6D+00 + + Vector 6 Occ=0.000000D+00 E= 3.505261D-02 + MO Center= -9.0D-08, -9.0D-08, 4.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.272923 1 N s 39 -1.046560 2 H s + 5 2.272922 1 N s 39 -1.046560 2 H s 45 -1.046560 3 H s 51 -1.046560 4 H s 4 0.526282 1 N s 14 0.438903 1 N pz 21 -0.223672 1 N dxx 24 -0.223672 1 N dyy 26 -0.205451 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 1.190511D-01 + + Vector 7 Occ=0.000000D+00 E= 1.190510D-01 MO Center= 5.1D-01, 5.1D-01, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.259112 2 H s 45 -1.129555 3 H s - 51 -1.129557 4 H s 12 -0.710557 1 N px + 39 2.259112 2 H s 45 -1.129554 3 H s + 51 -1.129558 4 H s 12 -0.710556 1 N px 13 -0.710558 1 N py 6 -0.177525 1 N px 7 -0.177526 1 N py 38 -0.158571 2 H s - - Vector 8 Occ=0.000000D+00 E= 1.190512D-01 + + Vector 8 Occ=0.000000D+00 E= 1.190511D-01 MO Center= -5.1D-01, -5.1D-01, 4.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.956449 3 H s 51 -1.956448 4 H s - 12 0.710558 1 N px 13 -0.710557 1 N py + 45 1.956449 3 H s 51 -1.956447 4 H s + 12 0.710558 1 N px 13 -0.710556 1 N py 6 0.177526 1 N px 7 -0.177525 1 N py - - Vector 9 Occ=0.000000D+00 E= 3.084269D-01 + + Vector 9 Occ=0.000000D+00 E= 3.084268D-01 MO Center= -1.6D-01, -1.6D-01, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2756,65 +2764,65 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 13 -1.207816 1 N py 44 -0.754960 3 H s 50 -0.754960 4 H s 22 -0.244597 1 N dxy 23 -0.198028 1 N dxz 25 -0.198028 1 N dyz - - Vector 10 Occ=0.000000D+00 E= 3.084269D-01 + + Vector 10 Occ=0.000000D+00 E= 3.084268D-01 MO Center= 1.6D-01, 1.6D-01, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.307628 3 H s 50 -1.307628 4 H s 12 1.207816 1 N px 13 -1.207816 1 N py 23 0.198028 1 N dxz 25 -0.198028 1 N dyz - - Vector 11 Occ=0.000000D+00 E= 3.410832D-01 + + Vector 11 Occ=0.000000D+00 E= 3.410830D-01 MO Center= -3.5D-07, -3.5D-07, -4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.409057 1 N pz 11 -1.020210 1 N pz - 3 0.554291 1 N s 5 -0.432600 1 N s - 21 0.360305 1 N dxx 24 0.360305 1 N dyy - 4 -0.353822 1 N s 26 0.332641 1 N dzz - 38 -0.302956 2 H s 44 -0.302955 3 H s - - Vector 12 Occ=0.000000D+00 E= 4.508180D-01 - MO Center= 5.3D-08, 5.3D-08, 4.7D-01, r^2= 3.8D+00 + 14 1.409056 1 N pz 11 -1.020210 1 N pz + 3 0.554292 1 N s 5 -0.432603 1 N s + 21 0.360306 1 N dxx 24 0.360306 1 N dyy + 4 -0.353823 1 N s 26 0.332641 1 N dzz + 38 -0.302955 2 H s 44 -0.302954 3 H s + + Vector 12 Occ=0.000000D+00 E= 4.508179D-01 + MO Center= 5.6D-08, 5.6D-08, 4.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.147096 1 N s 3 -1.457405 1 N s + 5 5.147095 1 N s 3 -1.457405 1 N s 39 -1.443694 2 H s 45 -1.443694 3 H s 51 -1.443694 4 H s 21 -0.970784 1 N dxx 24 -0.970784 1 N dyy 26 -0.963422 1 N dzz 14 0.955486 1 N pz 11 -0.722716 1 N pz - - Vector 13 Occ=0.000000D+00 E= 5.020946D-01 + + Vector 13 Occ=0.000000D+00 E= 5.020945D-01 MO Center= 3.8D-07, 3.8D-07, 3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.338823 1 N s 38 -1.411413 2 H s - 44 -1.411416 3 H s 50 -1.411416 4 H s - 14 1.084486 1 N pz 4 1.078792 1 N s - 3 -0.907913 1 N s 39 -0.684938 2 H s + 5 5.338824 1 N s 38 -1.411413 2 H s + 44 -1.411415 3 H s 50 -1.411415 4 H s + 14 1.084487 1 N pz 4 1.078792 1 N s + 3 -0.907913 1 N s 39 -0.684939 2 H s 45 -0.684933 3 H s 51 -0.684933 4 H s - - Vector 14 Occ=0.000000D+00 E= 5.185491D-01 + + Vector 14 Occ=0.000000D+00 E= 5.185489D-01 MO Center= -2.6D-01, -2.6D-01, 1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 2.130414 3 H s 51 -2.130415 4 H s + 45 2.130414 3 H s 51 -2.130416 4 H s 12 1.512975 1 N px 13 -1.512977 1 N py - 9 -1.157480 1 N px 10 1.157482 1 N py + 9 -1.157480 1 N px 10 1.157481 1 N py 44 -0.828916 3 H s 50 0.828917 4 H s 6 -0.208474 1 N px 7 0.208475 1 N py - - Vector 15 Occ=0.000000D+00 E= 5.185491D-01 + + Vector 15 Occ=0.000000D+00 E= 5.185489D-01 MO Center= 2.6D-01, 2.6D-01, 1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.459989 2 H s 12 -1.512976 1 N px - 13 -1.512975 1 N py 45 -1.229997 3 H s + 39 2.459990 2 H s 12 -1.512977 1 N px + 13 -1.512975 1 N py 45 -1.229998 3 H s 51 -1.229995 4 H s 9 1.157481 1 N px 10 1.157480 1 N py 38 -0.957152 2 H s - 44 0.478574 3 H s 50 0.478573 4 H s - + 44 0.478574 3 H s 50 0.478572 4 H s + center of mass -------------- @@ -2825,45 +2833,45 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 6.014242793971 0.000000000000 0.000000000000 0.000000000000 6.014242793971 0.000000000000 0.000000000000 0.000000000000 9.462566422454 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.668127 0.334063 0.334063 0.000000 - - 2 2 0 0 -4.618334 -4.656441 -4.656441 4.694548 + 1 0 0 1 0.668122 0.334061 0.334061 0.000000 + + 2 2 0 0 -4.618327 -4.656438 -4.656438 4.694548 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.618334 -4.656441 -4.656441 4.694548 + 2 0 2 0 -4.618327 -4.656438 -4.656438 4.694548 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -6.848046 -3.965773 -3.965773 1.083501 - - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_s12gh.fd_ddipole + 2 0 0 2 -6.848042 -3.965771 -3.965771 1.083501 + + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.fd_ddipole HESSIAN: the one electron contributions are done in 0.0s - HESSIAN: 2-el 1st deriv. term done in 0.2s + HESSIAN: 2-el 1st deriv. term done in 0.4s - HESSIAN: 2-el 2nd deriv. term done in 0.7s + HESSIAN: 2-el 2nd deriv. term done in 1.0s - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_s12gh.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.fd_ddipole - HESSIAN: the two electron contributions are done in 4.4s + HESSIAN: the two electron contributions are done in 7.0s NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 5 nopen = 0 @@ -2874,7 +2882,7 @@ The Zero-Point Energy (Kcal/mol) = 21.51936800 max iterations = 50 max subspace = 120 - SCF residual: 1.724232088614774E-006 + SCF residual: 3.260022069988246E-006 Iterative solution of linear equations @@ -2883,25 +2891,21 @@ Iterative solution of linear equations Maximum subspace 120 Iterations 50 Convergence 1.0D-04 - Start time 49.1 + Start time 68.0 iter nsub residual time ---- ------ -------- --------- - 1 12 2.13D-01 51.1 - 2 24 7.44D-02 53.2 - 3 36 3.81D-03 55.0 - 4 48 2.75D-04 57.0 - 5 60 2.68D-05 59.0 + 1 12 2.13D-01 71.9 + 2 24 7.44D-02 75.8 + 3 36 3.81D-03 79.7 + 4 48 2.75D-04 83.6 + 5 60 2.68D-05 87.5 HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh.hess - stpr_wrt_fd_dipole: overwrite of existing file./dft_s12gh.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.fd_ddipole HESSIAN: the Hessian is done - Read old hessian file : - ./dft_s12gh.hess - - - + Read old hessian file : /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.hess vdW contribution to hessian 1 2 3 4 5 6 7 8 @@ -2987,24 +2991,18 @@ Iterative solution of linear equations 10 -0.0164 0.0831 -0.0891 0.0372 11 0.0067 -0.0891 0.3917 -0.1389 12 0.0003 0.0372 -0.1389 0.0730 - stpr_wrt_fd_from_sq: overwrite of existing file:./dft_s12gh.hess - New hessian file vdw corrected has been written: - ./dft_s12gh.hess - - - - s6 = 1.00000000000000 - vdw to hessian contribution is done - - + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.hess + New hessian file vdw corrected has been written:/home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.hess + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- @@ -3027,23 +3025,23 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 4.72619D+01 - 2 -4.28458D-04 4.72619D+01 - 3 1.27946D-05 1.27965D-05 1.57726D+01 - 4 -5.87480D+01-4.26867D+01-2.30256D+01 2.35586D+02 - 5 -4.26867D+01-5.87480D+01-2.30256D+01 1.76797D+02 2.35586D+02 - 6 -3.36920D+01-3.36920D+01-1.95942D+01 1.00925D+02 1.00925D+02 7.24057D+01 - 7 -9.57158D+01 2.13433D+01 3.14534D+01-2.36203D+01 9.48267D+00 1.39281D+01 3.88696D+02 - 8 2.13434D+01-2.17803D+01-8.42794D+00-2.71688D+01 7.01297D+00 1.07321D+01-8.83984D+01 8.24749D+01 - 9 4.60241D+01-1.23321D+01-1.95942D+01-1.74281D+01 2.33023D+00 3.15012D-01-1.37866D+02 3.69411D+01 7.24057D+01 - 10 -2.17803D+01 2.13434D+01-8.42794D+00 7.01297D+00-2.71688D+01 1.07321D+01-8.30368D+00 3.60119D+01-1.62583D+01 8.24749D+01 - 11 2.13433D+01-9.57159D+01 3.14534D+01 9.48267D+00-2.36203D+01 1.39281D+01-6.39619D-01-8.30368D+00 6.69607D+00-8.83984D+01 - 12 -1.23321D+01 4.60241D+01-1.95942D+01 2.33023D+00-1.74281D+01 3.15012D-01 6.69603D+00-1.62583D+01 3.14990D-01 3.69411D+01 + 2 -4.28452D-04 4.72619D+01 + 3 1.27967D-05 1.27958D-05 1.57726D+01 + 4 -5.87480D+01-4.26868D+01-2.30256D+01 2.35586D+02 + 5 -4.26868D+01-5.87480D+01-2.30256D+01 1.76797D+02 2.35586D+02 + 6 -3.36920D+01-3.36920D+01-1.95943D+01 1.00925D+02 1.00925D+02 7.24058D+01 + 7 -9.57158D+01 2.13433D+01 3.14535D+01-2.36203D+01 9.48263D+00 1.39281D+01 3.88696D+02 + 8 2.13434D+01-2.17803D+01-8.42795D+00-2.71688D+01 7.01297D+00 1.07321D+01-8.83985D+01 8.24749D+01 + 9 4.60241D+01-1.23321D+01-1.95942D+01-1.74281D+01 2.33023D+00 3.15034D-01-1.37866D+02 3.69411D+01 7.24059D+01 + 10 -2.17803D+01 2.13434D+01-8.42795D+00 7.01297D+00-2.71688D+01 1.07321D+01-8.30366D+00 3.60118D+01-1.62583D+01 8.24749D+01 + 11 2.13433D+01-9.57158D+01 3.14535D+01 9.48263D+00-2.36203D+01 1.39281D+01-6.39592D-01-8.30366D+00 6.69604D+00-8.83985D+01 + 12 -1.23321D+01 4.60241D+01-1.95942D+01 2.33023D+00-1.74281D+01 3.15034D-01 6.69601D+00-1.62583D+01 3.15012D-01 3.69411D+01 11 12 ----- ----- ----- ----- ----- 11 3.88696D+02 - 12 -1.37866D+02 7.24057D+01 + 12 -1.37866D+02 7.24059D+01 @@ -3054,37 +3052,37 @@ Iterative solution of linear equations 1 2 3 4 5 6 - Frequency -23.64 -21.85 -21.39 6.97 37.16 37.18 + Frequency -23.58 -21.85 -21.38 6.97 37.20 37.22 - 1 0.00314 0.17147 0.17434 -0.00002 -0.02857 0.02841 - 2 -0.00323 0.17441 -0.17140 0.00002 -0.02815 -0.02883 + 1 0.00323 0.17290 0.17292 -0.00002 -0.02860 0.02841 + 2 -0.00329 0.17299 -0.17283 0.00002 -0.02815 -0.02886 3 0.00001 0.00001 0.00003 0.24234 0.00008 0.00001 - 4 -0.40366 0.16134 0.17200 -0.00007 0.17967 -0.17644 - 5 0.40358 0.16444 -0.16921 -0.00007 0.17717 0.17895 - 6 0.00000 0.03504 0.00028 0.24259 -0.72070 -0.00509 - 7 -0.14589 0.16143 0.16726 -0.00006 0.17954 -0.17698 - 8 -0.55842 0.16407 -0.15151 -0.00004 0.17668 0.17923 - 9 -0.00063 -0.01729 -0.02951 0.24228 0.36488 -0.62169 - 10 0.55835 0.16171 0.15430 -0.00009 0.17917 -0.17673 - 11 0.14581 0.16434 -0.16447 -0.00005 0.17704 0.17948 - 12 0.00065 -0.01772 0.02930 0.24222 0.35605 0.62681 + 4 -0.40357 0.16279 0.17085 -0.00007 0.17976 -0.17633 + 5 0.40352 0.16302 -0.17075 -0.00007 0.17707 0.17903 + 6 0.00000 0.03500 0.00000 0.24259 -0.72070 -0.00546 + 7 -0.14581 0.16283 0.16600 -0.00006 0.17963 -0.17687 + 8 -0.55848 0.16286 -0.15264 -0.00004 0.17657 0.17931 + 9 -0.00064 -0.01750 -0.02931 0.24228 0.36521 -0.62151 + 10 0.55843 0.16294 0.15274 -0.00009 0.17926 -0.17663 + 11 0.14575 0.16298 -0.16590 -0.00005 0.17693 0.17957 + 12 0.00066 -0.01747 0.02939 0.24222 0.35572 0.62700 7 8 9 10 11 12 - Frequency 1052.94 1679.02 1679.02 3528.51 3661.10 3661.10 + Frequency 1052.94 1679.02 1679.02 3528.52 3661.10 3661.10 - 1 0.00000 -0.04490 0.04687 0.00000 -0.06881 0.03218 - 2 0.00000 -0.04687 -0.04490 0.00000 -0.03218 -0.06881 + 1 0.00000 -0.04548 0.04630 0.00000 -0.05252 -0.05488 + 2 0.00000 -0.04630 -0.04548 0.00000 -0.05488 0.05252 3 0.10630 0.00000 0.00000 -0.03721 0.00000 0.00000 - 4 0.13435 -0.10782 -0.51962 0.38382 0.47691 0.18927 - 5 0.13435 -0.08542 0.52377 0.38382 0.48737 0.16044 - 6 -0.49225 0.24329 -0.00522 0.17231 0.26839 0.09733 - 7 -0.18353 0.10388 0.20765 -0.52432 0.53255 -0.45525 - 8 0.04918 0.64185 0.31206 0.14049 -0.15715 0.10480 - 9 -0.49225 -0.11712 0.21330 0.17231 -0.21849 0.18376 - 10 0.04918 0.62786 -0.33933 0.14049 -0.05344 -0.18117 - 11 -0.18353 0.09487 -0.21191 -0.52431 0.11693 0.69079 - 12 -0.49225 -0.12617 -0.20808 0.17231 -0.04990 -0.28110 + 4 0.13435 -0.10128 -0.52093 0.38382 0.51308 -0.00408 + 5 0.13435 -0.09200 0.52265 0.38382 0.51241 0.02659 + 6 -0.49225 0.24333 -0.00217 0.17231 0.28542 0.00626 + 7 -0.18353 0.10126 0.20894 -0.52431 0.33198 0.61697 + 8 0.04918 0.63787 0.32011 0.14049 -0.10864 -0.15452 + 9 -0.49225 -0.11979 0.21181 0.17231 -0.13729 -0.25032 + 10 0.04918 0.63208 -0.33141 0.14049 -0.11532 0.14960 + 11 -0.18353 0.09753 -0.21071 -0.52431 0.35873 -0.60181 + 12 -0.49225 -0.12354 -0.20965 0.17231 -0.14814 0.24405 @@ -3092,18 +3090,18 @@ Iterative solution of linear equations Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -23.639 || -0.001 0.001 0.000 - 2 -21.849 || -0.045 -0.045 0.000 - 3 -21.393 || -0.044 0.043 0.000 + 1 -23.583 || -0.001 0.001 0.000 + 2 -21.853 || -0.045 -0.045 0.000 + 3 -21.382 || -0.043 0.044 0.000 4 6.969 || 0.000 0.000 0.000 - 5 37.162 || 0.930 0.917 0.000 - 6 37.180 || -0.917 0.930 0.000 - 7 1052.941 || 0.000 0.000 2.016 - 8 1679.017 || 0.494 0.515 0.000 - 9 1679.017 || -0.515 0.494 0.000 + 5 37.197 || 0.931 0.917 0.000 + 6 37.215 || -0.917 0.931 0.000 + 7 1052.942 || 0.000 0.000 2.016 + 8 1679.016 || 0.500 0.509 0.000 + 9 1679.016 || -0.509 0.500 0.000 10 3528.515 || 0.000 0.000 -0.153 - 11 3661.103 || 0.213 0.100 0.000 - 12 3661.103 || -0.100 0.213 0.000 + 11 3661.104 || 0.163 0.170 0.000 + 12 3661.104 || 0.170 -0.163 0.000 ---------------------------------------------------------------------------- @@ -3114,33 +3112,33 @@ Iterative solution of linear equations Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -23.639 || 0.000000 0.000 0.000 0.000 - 2 -21.849 || 0.000175 0.004 0.171 0.056 - 3 -21.393 || 0.000165 0.004 0.161 0.053 + 1 -23.583 || 0.000000 0.000 0.000 0.000 + 2 -21.853 || 0.000175 0.004 0.171 0.056 + 3 -21.382 || 0.000164 0.004 0.160 0.053 4 6.969 || 0.000000 0.000 0.000 0.000 - 5 37.162 || 0.073974 1.707 72.113 23.706 - 6 37.180 || 0.073984 1.707 72.123 23.710 - 7 1052.941 || 0.176159 4.064 171.728 56.453 - 8 1679.017 || 0.022085 0.510 21.529 7.077 - 9 1679.017 || 0.022085 0.510 21.529 7.077 + 5 37.197 || 0.073974 1.707 72.114 23.706 + 6 37.215 || 0.073985 1.707 72.124 23.710 + 7 1052.942 || 0.176158 4.064 171.728 56.453 + 8 1679.016 || 0.022085 0.510 21.529 7.077 + 9 1679.016 || 0.022085 0.510 21.529 7.077 10 3528.515 || 0.001011 0.023 0.986 0.324 - 11 3661.103 || 0.002408 0.056 2.347 0.772 - 12 3661.103 || 0.002408 0.056 2.347 0.772 + 11 3661.104 || 0.002408 0.056 2.347 0.772 + 12 3661.104 || 0.002408 0.056 2.347 0.772 ---------------------------------------------------------------------------- - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:3.3888D-33 + Projected Nuclear Hessian trans-rot subspace norm:4.7668D-33 (should be close to zero!) From the projected analysis -The Zero-Point Energy (Kcal/mol) = 21.82496495 +The Zero-Point Energy (Kcal/mol) = 21.82496554 center of mass -------------- @@ -3187,35 +3185,35 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.01040 0.03268 -0.24254 -0.00076 -0.01802 0.03335 - 2 -0.04708 -0.00253 -0.00058 0.24236 0.00514 0.02121 - 3 0.07394 0.00079 0.00174 0.00113 0.20752 0.10098 - 4 -0.05268 -0.38045 -0.28088 0.00028 0.12115 -0.20258 - 5 0.21356 0.40473 0.05274 0.24532 -0.03434 -0.09262 - 6 -0.27011 0.01102 -0.02435 -0.00583 0.03390 0.71011 - 7 -0.05825 -0.12493 -0.24763 0.00232 0.12434 -0.20766 - 8 0.23434 -0.54889 -0.07133 0.23769 -0.04626 -0.07366 - 9 -0.26878 -0.02589 0.03471 0.01143 0.57897 -0.41190 - 10 -0.07347 0.57316 -0.15680 0.00791 0.13307 -0.22154 - 11 0.21912 0.14921 0.01950 0.24328 -0.03753 -0.08754 - 12 0.76070 0.01724 -0.00515 -0.00220 0.00968 0.00473 + 1 0.01043 -0.01808 -0.00075 0.03332 -0.24253 0.03268 + 2 -0.04707 0.00523 0.24235 0.02129 -0.00058 -0.00257 + 3 0.07409 0.20743 0.00105 0.10104 0.00171 0.00083 + 4 -0.05259 0.12132 0.00026 -0.20264 -0.28090 -0.38036 + 5 0.21306 -0.03424 0.24533 -0.09271 0.05279 0.40497 + 6 -0.26916 0.03338 -0.00588 0.71050 -0.02443 0.01041 + 7 -0.05839 0.12449 0.00229 -0.20757 -0.24764 -0.12485 + 8 0.23470 -0.04607 0.23776 -0.07431 -0.07133 -0.54864 + 9 -0.26926 0.57932 0.01119 -0.41111 0.03466 -0.02583 + 10 -0.07424 0.13316 0.00783 -0.22104 -0.15678 0.57324 + 11 0.21886 -0.03741 0.24330 -0.08778 0.01953 0.14945 + 12 0.76069 0.00960 -0.00215 0.00372 -0.00510 0.01790 7 8 9 10 11 12 P.Frequency 1053.04 1679.12 1679.13 3528.52 3661.20 3661.20 - 1 0.00000 -0.04546 0.04627 0.00000 -0.05572 -0.05161 - 2 0.00000 -0.04627 -0.04546 0.00000 -0.05161 0.05572 + 1 0.00000 -0.04587 0.04586 0.00000 -0.05372 -0.05370 + 2 0.00000 -0.04586 -0.04587 0.00000 -0.05370 0.05372 3 0.10629 0.00000 0.00000 -0.03721 0.00000 0.00000 - 4 0.13436 -0.10145 -0.52078 0.38382 0.51186 -0.03496 - 5 0.13436 -0.09218 0.52250 0.38382 0.51304 -0.00429 - 6 -0.49226 0.24394 -0.00217 0.17232 0.28545 -0.01093 - 7 -0.18354 0.10109 0.20912 -0.52431 0.36848 0.59582 - 8 0.04918 0.63772 0.31996 0.14049 -0.11775 -0.14768 - 9 -0.49226 -0.12009 0.21234 0.17232 -0.15219 -0.24174 - 10 0.04918 0.63194 -0.33123 0.14049 -0.10611 0.15625 - 11 -0.18354 0.09736 -0.21089 -0.52431 0.32182 -0.62226 - 12 -0.49226 -0.12384 -0.21017 0.17232 -0.13325 0.25267 + 4 0.13436 -0.09677 -0.52167 0.38382 0.51282 -0.01544 + 5 0.13436 -0.09687 0.52165 0.38382 0.51283 0.01525 + 6 -0.49226 0.24395 0.00002 0.17232 0.28566 -0.00005 + 7 -0.18354 0.09921 0.21002 -0.52431 0.34551 0.60943 + 8 0.04918 0.63482 0.32567 0.14049 -0.11204 -0.15206 + 9 -0.49226 -0.12199 0.21125 0.17232 -0.14287 -0.24736 + 10 0.04918 0.63488 -0.32555 0.14049 -0.11198 0.15210 + 11 -0.18354 0.09925 -0.21000 -0.52431 0.34529 -0.60955 + 12 -0.49226 -0.12195 -0.21127 0.17232 -0.14278 0.24741 @@ -3223,18 +3221,18 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || -0.321 1.204 0.000 - 2 0.000 || -0.045 0.019 0.000 - 3 0.000 || 0.063 0.004 0.000 - 4 0.000 || 0.019 -0.001 0.000 - 5 0.000 || 0.644 -0.199 0.000 - 6 0.000 || -1.090 -0.473 0.000 - 7 1053.039 || 0.000 0.000 2.016 - 8 1679.122 || 0.499 0.508 0.000 - 9 1679.133 || -0.508 0.499 0.000 + 1 0.000 || -0.322 1.203 0.000 + 2 0.000 || 0.645 -0.199 0.000 + 3 0.000 || 0.019 -0.001 0.000 + 4 0.000 || -1.089 -0.475 0.000 + 5 0.000 || 0.063 0.004 0.000 + 6 0.000 || -0.045 0.020 0.000 + 7 1053.040 || 0.000 0.000 2.016 + 8 1679.121 || 0.504 0.504 0.000 + 9 1679.132 || -0.504 0.504 0.000 10 3528.521 || 0.000 0.000 -0.153 - 11 3661.196 || 0.173 0.160 0.000 - 12 3661.202 || 0.160 -0.173 0.000 + 11 3661.197 || 0.167 0.166 0.000 + 12 3661.202 || 0.166 -0.167 0.000 ---------------------------------------------------------------------------- @@ -3245,31 +3243,31 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.067273 1.552 65.581 21.559 - 2 0.000 || 0.000103 0.002 0.101 0.033 - 3 0.000 || 0.000173 0.004 0.169 0.055 - 4 0.000 || 0.000016 0.000 0.015 0.005 - 5 0.000 || 0.019708 0.455 19.212 6.316 - 6 0.000 || 0.061175 1.411 59.637 19.605 - 7 1053.039 || 0.176159 4.064 171.728 56.453 - 8 1679.122 || 0.022015 0.508 21.461 7.055 - 9 1679.133 || 0.022015 0.508 21.461 7.055 + 1 0.000 || 0.067241 1.551 65.550 21.549 + 2 0.000 || 0.019753 0.456 19.256 6.330 + 3 0.000 || 0.000015 0.000 0.015 0.005 + 4 0.000 || 0.061162 1.411 59.624 19.600 + 5 0.000 || 0.000173 0.004 0.169 0.055 + 6 0.000 || 0.000104 0.002 0.101 0.033 + 7 1053.040 || 0.176158 4.064 171.728 56.453 + 8 1679.121 || 0.022015 0.508 21.461 7.055 + 9 1679.132 || 0.022015 0.508 21.461 7.055 10 3528.521 || 0.001011 0.023 0.986 0.324 - 11 3661.196 || 0.002403 0.055 2.342 0.770 - 12 3661.202 || 0.002403 0.055 2.342 0.770 + 11 3661.197 || 0.002403 0.055 2.342 0.770 + 12 3661.202 || 0.002403 0.055 2.343 0.770 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 17.5s wall: 17.7s - - + Task times cpu: 30.5s wall: 32.5s + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -3280,35 +3278,35 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 7 + cluster 1: 1 2 3 + cluster 2: 4 5 6 7 Connecting clusters 1 2 via atoms 2 4 r = 1.99 autoz: regenerating connections with new bonds Looking for out-of-plane bends - - + + Geometry "geometry" -> " " --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.07478265 1.57490848 0.00004430 - 2 H 1.0000 -0.00626427 0.59669880 0.00075864 - 3 H 1.0000 0.84592226 1.87245777 -0.00200952 - 4 N 7.0000 -0.00461194 -1.39357523 -0.00024054 - 5 H 1.0000 -0.09842187 -1.76789796 -0.94136081 - 6 H 1.0000 0.74885031 -1.90972322 0.44794514 - 7 H 1.0000 -0.85954165 -1.63577660 0.49599592 - + 1 O 8.0000 0.07478265 -1.57490848 0.00004430 + 2 H 1.0000 0.00626427 -0.59669880 0.00075864 + 3 H 1.0000 -0.84592226 -1.87245777 -0.00200952 + 4 N 7.0000 0.00461194 1.39357523 -0.00024054 + 5 H 1.0000 0.09842187 1.76789796 -0.94136081 + 6 H 1.0000 -0.74885031 1.90972322 0.44794514 + 7 H 1.0000 0.85954165 1.63577660 0.49599592 + Atomic Mass ----------- - + O 15.994910 H 1.007825 N 14.003070 - + Effective nuclear repulsion energy (a.u.) 38.5635771345 @@ -3317,14 +3315,14 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.98061 @@ -3351,20 +3349,20 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 22 Torsion 1 2 5 4 -169.71400 23 Torsion 1 2 6 4 172.83573 24 Torsion 1 2 7 4 175.54149 - - + + XYZ format geometry ------------------- 7 geometry - O -0.07478265 1.57490848 0.00004430 - H -0.00626427 0.59669880 0.00075864 - H 0.84592226 1.87245777 -0.00200952 - N -0.00461194 -1.39357523 -0.00024054 - H -0.09842187 -1.76789796 -0.94136081 - H 0.74885031 -1.90972322 0.44794514 - H -0.85954165 -1.63577660 0.49599592 - + O 0.07478265 -1.57490848 0.00004430 + H 0.00626427 -0.59669880 0.00075864 + H -0.84592226 -1.87245777 -0.00200952 + N 0.00461194 1.39357523 -0.00024054 + H 0.09842187 1.76789796 -0.94136081 + H -0.74885031 1.90972322 0.44794514 + H 0.85954165 1.63577660 0.49599592 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -3396,16 +3394,29 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 - + NWChem DFT Module ----------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O def2-tzvp 11 36 5s3p2d1f + H def2-tzvp 4 6 3s1p + N def2-tzvp 11 36 5s3p2d1f + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -3424,7 +3435,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- S12h Method XC Functional @@ -3433,7 +3444,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 S12h(GGA-part) Exchange Functional 0.750 non-local Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -3447,7 +3458,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 Grid pruning is: on Number of quadrature shells: 440 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3462,7 +3473,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 dE on: start N/A start dE off: 2 iters N/A 99 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -3477,23 +3488,22 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 nmo= 102nmo_file= 54 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was - specified, or linear dependence has changed, + Either an incorrect movecs file was specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : (CAM-)S12g/(CAM-)S12h gradients/frequencies - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -131.59490507 - + Non-variational initial energy ------------------------------ @@ -3502,13 +3512,13 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 2-e energy = 84.125714 HOMO = -0.390060 LUMO = 0.044432 - - Time after variat. SCF: 50.0 - Time prior to 1st pass: 50.0 - Grid_pts file = ./dft_s12gh.gridpts.0 + Time after variat. SCF: 82.9 + Time prior to 1st pass: 82.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 2292764 + Max. records in memory = 25 Max. recs in file = 38706 Memory utilization after 1st SCF pass: @@ -3517,297 +3527,289 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d=80,ls=0.0,diis 1 -132.9690753485 -1.72D+02 7.58D-03 8.34D-01 51.0 + d=80,ls=0.0,diis 1 -132.9701115308 -1.72D+02 7.58D-03 8.34D-01 84.7 + d=80,ls=0.0,diis 2 -132.9869487815 -1.68D-02 3.20D-03 4.06D-01 86.4 + d= 0,ls=0.0,diis 3 -132.9949216203 -7.97D-03 2.90D-03 2.80D-01 88.0 + d= 0,ls=0.0,diis 4 -133.0292920045 -3.44D-02 1.99D-04 1.52D-03 89.7 + d= 0,ls=0.0,diis 5 -133.0294069135 -1.15D-04 6.32D-05 3.00D-04 91.4 Resetting Diis - d=80,ls=0.0,diis 2 -132.9859125991 -1.68D-02 3.20D-03 4.06D-01 51.9 - d= 0,ls=0.0,diis 3 -132.9938854380 -7.97D-03 4.04D-03 2.80D-01 52.8 - d= 0,ls=0.0,diis 4 -133.0133049614 -1.94D-02 2.03D-03 1.75D-01 53.7 - d= 0,ls=0.0,diis 5 -133.0260636168 -1.28D-02 5.79D-04 2.86D-02 54.6 - d= 0,ls=0.0,diis 6 -133.0283667077 -2.30D-03 9.73D-05 3.58D-04 55.5 - d= 0,ls=0.0,diis 7 -133.0283923823 -2.57D-05 3.31D-05 7.77D-05 56.4 - d= 0,ls=0.0,diis 8 -133.0284000407 -7.66D-06 2.61D-06 2.34D-07 57.3 - d= 0,ls=0.0,diis 9 -133.0284000626 -2.19D-08 6.49D-07 1.02D-08 58.2 + d= 0,ls=0.0,diis 6 -133.0294361416 -2.92D-05 5.37D-06 1.06D-06 93.1 + d= 0,ls=0.0,diis 7 -133.0294362424 -1.01D-07 1.54D-06 3.40D-08 94.8 + d= 0,ls=0.0,diis 8 -133.0294362448 -2.39D-09 5.01D-07 1.29D-08 96.5 - s6 scale factor = 1.000000000000 - s8 scale factor = 0.377058160000 - sr6 scale factor = 1.077352220000 - sr8 scale factor = 1.000000000000 - vdW contrib = -0.001036183259 - - - - - Total DFT energy = -133.029436245850 - One electron energy = -257.778226656656 - Coulomb energy = 103.532041072197 - Exchange-Corr. energy = -17.345791612647 + Total DFT energy = -133.029436244789 + One electron energy = -257.778459178418 + Coulomb energy = 103.532312392137 + Exchange-Corr. energy = -17.345830409765 Nuclear repulsion energy = 38.563577134515 - Numeric. integr. density = 19.999999822846 + Dispersion correction = -0.001036183259 + + Numeric. integr. density = 19.999999819899 + + Total iterative time = 13.6s - Total iterative time = 8.1s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.917500D+01 - MO Center= -7.5D-02, 1.6D+00, 4.4D-05, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.917499D+01 + MO Center= 7.5D-02, -1.6D+00, 4.4D-05, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.636218 1 O s 1 0.436495 1 O s - - Vector 2 Occ=2.000000D+00 E=-1.439950D+01 - MO Center= -4.6D-03, -1.4D+00, -2.4D-04, r^2= 2.0D-02 + + Vector 2 Occ=2.000000D+00 E=-1.439949D+01 + MO Center= 4.6D-03, 1.4D+00, -2.4D-04, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.622560 4 N s 49 0.449900 4 N s - - Vector 3 Occ=2.000000D+00 E=-9.972752D-01 - MO Center= 9.0D-02, 1.5D+00, -1.8D-04, r^2= 5.2D-01 + + Vector 3 Occ=2.000000D+00 E=-9.972728D-01 + MO Center= -9.0D-02, -1.5D+00, -1.8D-04, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.509025 1 O s 3 0.281499 1 O s - 2 -0.224249 1 O s 5 0.154963 1 O s - - Vector 4 Occ=2.000000D+00 E=-9.053220D-01 - MO Center= -3.6D-02, -1.6D+00, 2.8D-04, r^2= 7.1D-01 + 4 0.509025 1 O s 3 0.281498 1 O s + 2 -0.224248 1 O s 5 0.154964 1 O s + + Vector 4 Occ=2.000000D+00 E=-9.053194D-01 + MO Center= 3.6D-02, 1.6D+00, 2.8D-04, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.485100 4 N s 51 0.253101 4 N s + 52 0.485099 4 N s 51 0.253101 4 N s 50 -0.207744 4 N s - - Vector 5 Occ=2.000000D+00 E=-5.060746D-01 - MO Center= 6.7D-02, 2.8D-01, 6.7D-02, r^2= 3.0D+00 + + Vector 5 Occ=2.000000D+00 E=-5.060725D-01 + MO Center= -6.7D-02, -2.8D-01, 6.7D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.241255 1 O py 54 0.201599 4 N px - 10 0.182750 1 O py 6 0.165725 1 O px - - Vector 6 Occ=2.000000D+00 E=-5.008071D-01 - MO Center= -1.7D-02, -1.5D+00, -1.8D-01, r^2= 1.0D+00 + 7 0.241258 1 O py 54 0.201594 4 N px + 10 0.182753 1 O py 6 0.165727 1 O px + + Vector 6 Occ=2.000000D+00 E=-5.008049D-01 + MO Center= 1.7D-02, 1.5D+00, -1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.343903 4 N pz 59 0.250789 4 N pz - 86 -0.230517 5 H s 85 -0.172261 5 H s - - Vector 7 Occ=2.000000D+00 E=-4.976234D-01 - MO Center= -1.3D-02, -4.7D-01, 1.1D-01, r^2= 3.0D+00 + 56 0.343907 4 N pz 59 0.250791 4 N pz + 86 -0.230519 5 H s 85 -0.172262 5 H s + + Vector 7 Occ=2.000000D+00 E=-4.976214D-01 + MO Center= 1.3D-02, 4.7D-01, 1.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.274575 4 N px 57 0.200925 4 N px - 7 -0.188867 1 O py 98 -0.175777 7 H s - - Vector 8 Occ=2.000000D+00 E=-3.728365D-01 - MO Center= -1.0D-01, 1.3D+00, 1.4D-04, r^2= 1.5D+00 + 54 0.274579 4 N px 57 0.200928 4 N px + 7 -0.188867 1 O py 98 0.175770 7 H s + + Vector 8 Occ=2.000000D+00 E=-3.728347D-01 + MO Center= 1.0D-01, -1.3D+00, 1.4D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.327173 1 O px 9 0.247606 1 O px - 7 -0.196201 1 O py 5 -0.194743 1 O s - 12 0.186234 1 O px 4 -0.163380 1 O s - - Vector 9 Occ=2.000000D+00 E=-3.093989D-01 - MO Center= -4.2D-03, -8.6D-01, -5.5D-04, r^2= 1.9D+00 + 7 -0.196199 1 O py 5 0.194745 1 O s + 12 0.186235 1 O px 4 0.163380 1 O s + + Vector 9 Occ=2.000000D+00 E=-3.093975D-01 + MO Center= 4.2D-03, 8.6D-01, -5.5D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 0.368958 4 N py 61 0.321313 4 N py - 58 0.309288 4 N py 7 0.161763 1 O py - 53 0.159126 4 N s - - Vector 10 Occ=2.000000D+00 E=-2.880524D-01 - MO Center= -5.0D-02, 1.6D+00, 7.8D-05, r^2= 6.9D-01 + 55 0.368957 4 N py 61 0.321313 4 N py + 58 0.309287 4 N py 7 0.161764 1 O py + 53 -0.159125 4 N s + + Vector 10 Occ=2.000000D+00 E=-2.880503D-01 + MO Center= 5.0D-02, -1.6D+00, 7.8D-05, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.467837 1 O pz 11 0.372548 1 O pz - 14 0.346779 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.546672D-02 - MO Center= 2.3D-02, -1.6D+00, 6.5D-03, r^2= 5.4D+00 + 8 0.467836 1 O pz 11 0.372547 1 O pz + 14 0.346780 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.546742D-02 + MO Center= -2.3D-02, 1.6D+00, 6.5D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.149465 4 N s 93 -0.993315 6 H s - 87 -0.940128 5 H s 99 -0.907290 7 H s - 52 0.559240 4 N s 5 0.407758 1 O s - 39 -0.308171 2 H s 61 -0.290708 4 N py - 45 -0.288322 3 H s 69 -0.222748 4 N dxx - - Vector 12 Occ=0.000000D+00 E= 7.537300D-02 - MO Center= 1.0D+00, 1.6D+00, -2.0D-02, r^2= 4.4D+00 + 53 2.149471 4 N s 93 -0.993307 6 H s + 87 -0.940130 5 H s 99 -0.907301 7 H s + 52 0.559239 4 N s 5 0.407760 1 O s + 39 -0.308176 2 H s 61 0.290708 4 N py + 45 -0.288320 3 H s 69 -0.222749 4 N dxx + + Vector 12 Occ=0.000000D+00 E= 7.537424D-02 + MO Center= -1.0D+00, -1.6D+00, -2.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.589114 3 H s 5 -1.103561 1 O s - 53 0.718574 4 N s 12 -0.452128 1 O px - 4 -0.435298 1 O s 87 -0.405275 5 H s - 99 -0.356373 7 H s 93 -0.243828 6 H s - 6 -0.172160 1 O px 21 0.169976 1 O dxx - - Vector 13 Occ=0.000000D+00 E= 1.017286D-01 - MO Center= 5.9D-01, -2.1D+00, 7.6D-02, r^2= 4.3D+00 + 45 1.589113 3 H s 5 -1.103565 1 O s + 53 0.718576 4 N s 12 0.452129 1 O px + 4 -0.435299 1 O s 87 -0.405278 5 H s + 99 -0.356383 7 H s 93 -0.243820 6 H s + 6 0.172158 1 O px 21 0.169977 1 O dxx + + Vector 13 Occ=0.000000D+00 E= 1.017296D-01 + MO Center= -5.9D-01, 2.1D+00, 7.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 2.165553 6 H s 87 -1.436671 5 H s - 60 -0.764454 4 N px 99 -0.705781 7 H s - 62 -0.632954 4 N pz 54 -0.193494 4 N px - 61 0.164118 4 N py 56 -0.161263 4 N pz - - Vector 14 Occ=0.000000D+00 E= 1.041620D-01 - MO Center= -8.1D-01, -1.8D+00, -5.8D-02, r^2= 4.2D+00 + 93 2.165568 6 H s 87 -1.436643 5 H s + 60 0.764463 4 N px 99 -0.705806 7 H s + 62 -0.632944 4 N pz 54 0.193496 4 N px + 61 -0.164122 4 N py 56 -0.161260 4 N pz + + Vector 14 Occ=0.000000D+00 E= 1.041625D-01 + MO Center= 8.1D-01, 1.8D+00, -5.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 2.079680 7 H s 87 -1.648214 5 H s - 62 -0.769000 4 N pz 60 0.618152 4 N px - 93 -0.410390 6 H s 56 -0.197559 4 N pz - 54 0.159685 4 N px - - Vector 15 Occ=0.000000D+00 E= 2.093113D-01 - MO Center= 2.8D-02, 5.5D-01, -3.2D-03, r^2= 4.3D+00 + 99 2.079669 7 H s 87 -1.648241 5 H s + 62 -0.769010 4 N pz 60 -0.618141 4 N px + 93 -0.410364 6 H s 56 -0.197561 4 N pz + 54 -0.159682 4 N px + + Vector 15 Occ=0.000000D+00 E= 2.093114D-01 + MO Center= -2.8D-02, -5.5D-01, -3.2D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.988542 2 H s 45 -1.386345 3 H s - 13 0.830840 1 O py 5 -0.825715 1 O s - 61 -0.559638 4 N py 99 -0.466949 7 H s - 87 -0.383530 5 H s 93 -0.282041 6 H s - 4 -0.279798 1 O s 7 0.219102 1 O py - - Vector 16 Occ=0.000000D+00 E= 2.711357D-01 - MO Center= 5.6D-02, -9.2D-01, -1.1D-01, r^2= 3.3D+00 + 39 2.988543 2 H s 45 -1.386352 3 H s + 13 -0.830839 1 O py 5 -0.825712 1 O s + 61 0.559638 4 N py 99 -0.466953 7 H s + 87 -0.383532 5 H s 93 -0.282039 6 H s + 4 -0.279796 1 O s 7 -0.219102 1 O py + + Vector 16 Occ=0.000000D+00 E= 2.711361D-01 + MO Center= -5.6D-02, 9.2D-01, -1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.508376 4 N px 92 -1.301043 6 H s - 98 0.934033 7 H s 44 -0.464603 3 H s - 12 0.430487 1 O px 39 0.423455 2 H s - 62 0.413861 4 N pz 86 0.413127 5 H s - 70 -0.212423 4 N dxy 71 0.199334 4 N dxz - - Vector 17 Occ=0.000000D+00 E= 2.750819D-01 - MO Center= 1.4D-01, -1.1D+00, 1.3D-01, r^2= 3.1D+00 + 60 1.508371 4 N px 92 1.301046 6 H s + 98 -0.934013 7 H s 44 0.464601 3 H s + 12 0.430489 1 O px 39 -0.423467 2 H s + 62 -0.413897 4 N pz 86 -0.413157 5 H s + 70 0.212422 4 N dxy 71 0.199332 4 N dxz + + Vector 17 Occ=0.000000D+00 E= 2.750823D-01 + MO Center= -1.4D-01, 1.1D+00, 1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 1.567961 4 N pz 86 1.357108 5 H s - 98 -1.029379 7 H s 60 -0.425416 4 N px - 92 -0.325900 6 H s 11 -0.233717 1 O pz - 14 0.223847 1 O pz 73 -0.213389 4 N dyz - - Vector 18 Occ=0.000000D+00 E= 3.576807D-01 - MO Center= -9.9D-02, -1.7D+00, -1.1D-02, r^2= 3.5D+00 + 62 1.567956 4 N pz 86 1.357098 5 H s + 98 -1.029400 7 H s 60 0.425447 4 N px + 92 -0.325873 6 H s 11 -0.233716 1 O pz + 14 0.223846 1 O pz 73 0.213386 4 N dyz + + Vector 18 Occ=0.000000D+00 E= 3.576815D-01 + MO Center= 9.9D-02, 1.7D+00, -1.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 2.038410 4 N py 53 -1.118194 4 N s - 38 -1.070498 2 H s 92 0.994668 6 H s - 39 -0.936239 2 H s 86 0.804130 5 H s - 58 -0.769763 4 N py 5 0.703351 1 O s - 98 0.630859 7 H s 13 -0.620509 1 O py - - Vector 19 Occ=0.000000D+00 E= 3.826730D-01 - MO Center= -1.4D-01, 4.4D-01, 9.6D-03, r^2= 4.4D+00 + 61 2.038403 4 N py 53 1.118208 4 N s + 38 1.070515 2 H s 92 -0.994660 6 H s + 39 0.936218 2 H s 86 -0.804127 5 H s + 58 -0.769763 4 N py 5 -0.703342 1 O s + 98 -0.630858 7 H s 13 -0.620514 1 O py + + Vector 19 Occ=0.000000D+00 E= 3.826731D-01 + MO Center= 1.4D-01, -4.4D-01, 9.6D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.788545 4 N s 39 -2.102372 2 H s - 38 1.190044 2 H s 51 -0.852017 4 N s - 44 -0.845347 3 H s 5 0.821109 1 O s - 45 0.680125 3 H s 93 -0.624697 6 H s - 69 -0.574673 4 N dxx 74 -0.577014 4 N dzz - - Vector 20 Occ=0.000000D+00 E= 4.291875D-01 - MO Center= 6.8D-02, 4.9D-01, -2.4D-02, r^2= 7.0D+00 + 53 2.788510 4 N s 39 -2.102392 2 H s + 38 1.190040 2 H s 51 -0.852014 4 N s + 44 -0.845335 3 H s 5 0.821120 1 O s + 45 0.680119 3 H s 93 -0.624674 6 H s + 69 -0.574671 4 N dxx 74 -0.577013 4 N dzz + + Vector 20 Occ=0.000000D+00 E= 4.291889D-01 + MO Center= -6.8D-02, -4.9D-01, -2.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.909510 4 N s 44 1.218996 3 H s - 87 -1.018913 5 H s 99 -1.022075 7 H s - 51 -0.931082 4 N s 13 -0.891732 1 O py - 93 -0.884198 6 H s 61 -0.876578 4 N py - 9 -0.647012 1 O px 69 -0.624518 4 N dxx - - Vector 21 Occ=0.000000D+00 E= 4.437999D-01 - MO Center= -5.8D-01, 4.2D-01, -1.2D-02, r^2= 6.0D+00 + 53 3.909513 4 N s 44 1.218986 3 H s + 87 -1.018909 5 H s 99 -1.022079 7 H s + 51 -0.931080 4 N s 13 0.891748 1 O py + 93 -0.884187 6 H s 61 0.876577 4 N py + 9 0.647013 1 O px 69 -0.624518 4 N dxx + + Vector 21 Occ=0.000000D+00 E= 4.438006D-01 + MO Center= 5.8D-01, -4.2D-01, -1.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.692313 4 N s 99 -1.043163 7 H s - 98 0.886676 7 H s 13 0.876932 1 O py - 12 -0.833075 1 O px 87 -0.814134 5 H s - 39 0.758887 2 H s 86 0.616400 5 H s - 51 -0.602883 4 N s 10 -0.556018 1 O py - - Vector 22 Occ=0.000000D+00 E= 4.572034D-01 - MO Center= -1.5D-02, 8.9D-01, 2.7D-02, r^2= 4.5D+00 + 53 1.692336 4 N s 99 -1.043176 7 H s + 98 0.886683 7 H s 13 -0.876922 1 O py + 12 0.833085 1 O px 87 -0.814132 5 H s + 39 0.758846 2 H s 86 0.616401 5 H s + 51 -0.602889 4 N s 10 0.556010 1 O py + + Vector 22 Occ=0.000000D+00 E= 4.572042D-01 + MO Center= 1.5D-02, -8.9D-01, 2.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.218768 1 O pz 11 -0.967241 1 O pz - 87 0.756240 5 H s 93 -0.700353 6 H s - 86 -0.630257 5 H s 59 -0.528691 4 N pz - 92 0.501268 6 H s 99 -0.298899 7 H s - 98 0.258752 7 H s 8 -0.243605 1 O pz - - Vector 23 Occ=0.000000D+00 E= 4.656500D-01 - MO Center= 5.5D-01, 2.8D-02, 3.4D-04, r^2= 5.2D+00 + 14 1.218775 1 O pz 11 -0.967248 1 O pz + 87 0.756233 5 H s 93 -0.700319 6 H s + 86 -0.630256 5 H s 59 -0.528682 4 N pz + 92 0.501256 6 H s 99 -0.298900 7 H s + 98 0.258758 7 H s 8 -0.243606 1 O pz + + Vector 23 Occ=0.000000D+00 E= 4.656511D-01 + MO Center= -5.5D-01, -2.8D-02, 3.5D-04, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.957388 4 N s 93 -1.480967 6 H s - 44 -1.353197 3 H s 39 1.294722 2 H s - 38 -1.112223 2 H s 61 -1.091642 4 N py - 92 0.642738 6 H s 12 0.617300 1 O px - 58 0.603410 4 N py 87 -0.599098 5 H s - - Vector 24 Occ=0.000000D+00 E= 4.972277D-01 - MO Center= -3.8D-01, -1.4D+00, 1.7D-02, r^2= 4.2D+00 + 53 1.957435 4 N s 93 -1.480972 6 H s + 44 -1.353212 3 H s 39 1.294726 2 H s + 38 -1.112216 2 H s 61 1.091646 4 N py + 92 0.642751 6 H s 12 -0.617305 1 O px + 58 -0.603417 4 N py 87 -0.599098 5 H s + + Vector 24 Occ=0.000000D+00 E= 4.972287D-01 + MO Center= 3.8D-01, 1.4D+00, 1.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 2.345033 7 H s 87 -1.637555 5 H s - 62 -1.612090 4 N pz 60 1.448643 4 N px - 59 1.157187 4 N pz 57 -1.031178 4 N px - 98 -0.777696 7 H s 86 0.609736 5 H s - 93 -0.491220 6 H s 44 0.359741 3 H s - - Vector 25 Occ=0.000000D+00 E= 5.029532D-01 - MO Center= 2.1D-01, -9.2D-01, -5.3D-02, r^2= 5.6D+00 + 99 2.345022 7 H s 87 -1.637570 5 H s + 62 -1.612094 4 N pz 60 -1.448638 4 N px + 59 1.157193 4 N pz 57 1.031177 4 N px + 98 -0.777695 7 H s 86 0.609745 5 H s + 93 -0.491223 6 H s 44 0.359739 3 H s + + Vector 25 Occ=0.000000D+00 E= 5.029545D-01 + MO Center= -2.1D-01, 9.2D-01, -5.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 1.962248 6 H s 87 -1.672672 5 H s - 60 -1.536503 4 N px 62 -1.426479 4 N pz - 57 1.021539 4 N px 59 0.970387 4 N pz - 92 -0.714948 6 H s 99 -0.704041 7 H s - 44 -0.673717 3 H s 53 0.619885 4 N s - + 93 1.962263 6 H s 87 -1.672663 5 H s + 60 1.536509 4 N px 62 -1.426473 4 N pz + 57 -1.021548 4 N px 59 0.970388 4 N pz + 92 -0.714960 6 H s 99 -0.704042 7 H s + 44 -0.673722 3 H s 53 0.619858 4 N s + center of mass -------------- - x = -0.03372255 y = 0.15154063 z = -0.00007119 + x = 0.03372255 y = -0.15154063 z = -0.00007119 moments of inertia (a.u.) ------------------ - 290.684534368250 0.000000000000 0.000000000000 + 290.684534368251 0.000000000000 0.000000000000 0.000000000000 12.365155545698 0.000000000000 0.000000000000 0.000000000000 293.455941489252 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -10.000000 -10.000000 20.000000 - - 1 1 0 0 0.538212 0.269106 0.269106 0.000000 - 1 0 1 0 -1.421639 -0.710820 -0.710820 0.000000 + + 1 1 0 0 -0.538220 -0.269110 -0.269110 0.000000 + 1 0 1 0 1.421638 0.710819 0.710819 0.000000 1 0 0 1 0.000719 0.000359 0.000359 0.000000 - - 2 2 0 0 -8.816409 -8.103877 -8.103877 7.391345 - 2 1 1 0 2.558768 -0.207821 -0.207821 2.974411 - 2 1 0 1 -0.003212 -0.001681 -0.001681 0.000149 - 2 0 2 0 -9.543324 -88.240783 -88.240783 166.938243 - 2 0 1 1 -0.007958 0.001316 0.001316 -0.010589 - 2 0 0 2 -10.211695 -7.485662 -7.485662 4.759629 - - - + + 2 2 0 0 -8.816445 -8.103895 -8.103895 7.391345 + 2 1 1 0 2.558757 -0.207827 -0.207827 2.974411 + 2 1 0 1 0.003211 0.001680 0.001680 -0.000149 + 2 0 2 0 -9.543279 -88.240761 -88.240761 166.938243 + 2 0 1 1 0.007958 -0.001316 -0.001316 0.010589 + 2 0 0 2 -10.211729 -7.485679 -7.485679 4.759629 + + + NWChem DFT Gradient Module -------------------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + charge = 0.00 wavefunction = closed shell @@ -3818,29 +3820,29 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 atom coordinates gradient x y z x y z - 1 O -0.141319 2.976145 0.000084 -0.012684 0.007127 -0.000019 - 2 H -0.011838 1.127597 0.001434 0.000713 -0.009666 0.000045 - 3 H 1.598561 3.538432 -0.003797 0.011602 0.003038 -0.000013 - 4 N -0.008715 -2.633475 -0.000455 0.001536 0.006367 -0.000202 - 5 H -0.185990 -3.340843 -1.778914 -0.000557 -0.002215 -0.004948 - 6 H 1.415122 -3.608854 0.846494 0.004125 -0.003315 0.002443 - 7 H -1.624298 -3.091170 0.937296 -0.004748 -0.001317 0.002692 - + 1 O 0.141319 -2.976145 0.000084 0.012685 -0.007125 -0.000019 + 2 H 0.011838 -1.127597 0.001434 -0.000713 0.009666 0.000045 + 3 H -1.598561 -3.538432 -0.003797 -0.011603 -0.003039 -0.000013 + 4 N 0.008715 2.633475 -0.000455 -0.001535 -0.006368 -0.000202 + 5 H 0.185990 3.340843 -1.778914 0.000557 0.002216 -0.004948 + 6 H -1.415122 3.608854 0.846494 -0.004126 0.003315 0.002443 + 7 H 1.624298 3.091170 0.937296 0.004748 0.001317 0.002692 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 1.25 | + | CPU | 0.00 | 1.84 | ---------------------------------------- - | WALL | 0.00 | 1.25 | + | WALL | 0.01 | 1.88 | ---------------------------------------- - Task times cpu: 10.7s wall: 11.6s - - + Task times cpu: 17.6s wall: 19.3s + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -3851,26 +3853,26 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 auto-z ------ Looking for out-of-plane bends - - + + Geometry "geometry" -> " " --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 0.00000000 0.00000000 -0.11403216 2 H 1.0000 0.66196869 0.66196869 0.26607504 3 H 1.0000 -0.90426604 0.24229736 0.26607504 4 H 1.0000 0.24229736 -0.90426604 0.26607504 - + Atomic Mass ----------- - + N 14.003070 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 11.9775159069 @@ -3879,26 +3881,26 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.01039 @@ -3913,8 +3915,8 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 10 Torsion 2 4 1 3 -113.82384 11 Torsion 3 2 1 4 -113.82384 12 Torsion 2 3 1 4 113.82384 - - + + XYZ format geometry ------------------- 4 @@ -3923,7 +3925,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 H 0.66196869 0.66196869 0.26607504 H -0.90426604 0.24229736 0.26607504 H 0.24229736 -0.90426604 0.26607504 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -3952,18 +3954,37 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 - + NWChem DFT Module ----------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N def2-tzvp 11 36 5s3p2d1f + H def2-tzvp 4 6 3s1p + + + Symmetry analysis of basis + -------------------------- + + a1 20 + a2 2 + e 32 + int_init: cando_txs set to always be F Caching 1-el integrals Rotation of axis - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -3982,7 +4003,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- CAM-S12g Method XC Functional @@ -3990,14 +4011,14 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 CAM-S12g(GGA-part) Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 0.34 Gamma : 1.52 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -4010,7 +4031,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 Grid pruning is: on Number of quadrature shells: 130 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4025,7 +4046,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 dE on: start N/A start dE off: 2 iters N/A 99 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -4040,23 +4061,22 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 nmo= 54nmo_file= 102 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was - specified, or linear dependence has changed, + Either an incorrect movecs file was specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : (CAM-)S12g/(CAM-)S12h gradients/frequencies - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -55.81097942 - + Non-variational initial energy ------------------------------ @@ -4065,27 +4085,27 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 2-e energy = 30.039157 HOMO = -0.383258 LUMO = 0.062069 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 e - + Orbital symmetries: - + 1 a1 2 a1 3 e 4 e 5 a1 6 a1 7 e 8 e 9 e 10 e 11 a1 12 a1 13 e 14 e 15 a1 - - Time after variat. SCF: 60.6 - Time prior to 1st pass: 60.6 - Grid_pts file = ./dft_s12gh.gridpts.0 + Time after variat. SCF: 100.4 + Time prior to 1st pass: 100.4 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 2292764 + Max. records in memory = 8 Max. recs in file = 38706 Memory utilization after 1st SCF pass: @@ -4094,180 +4114,173 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d=80,ls=0.0,diis 1 -56.5287739230 -6.85D+01 9.03D-03 4.18D-01 60.9 - Resetting Diis - d=80,ls=0.0,diis 2 -56.5353252786 -6.55D-03 5.04D-03 2.30D-01 61.0 - d= 0,ls=0.0,diis 3 -56.5384675982 -3.14D-03 5.46D-03 1.59D-01 61.2 - d= 0,ls=0.0,diis 4 -56.5486269853 -1.02D-02 2.18D-03 4.98D-02 61.4 - d= 0,ls=0.0,diis 5 -56.5522716617 -3.64D-03 8.27D-04 1.27D-02 61.6 - d= 0,ls=0.0,diis 6 -56.5535159527 -1.24D-03 7.29D-05 4.98D-05 61.8 - d= 0,ls=0.0,diis 7 -56.5535209939 -5.04D-06 1.09D-05 2.41D-07 62.0 - d= 0,ls=0.0,diis 8 -56.5535210379 -4.40D-08 2.47D-06 4.63D-09 62.2 + d=80,ls=0.0,diis 1 -56.5287943434 -6.85D+01 9.03D-03 4.18D-01 100.7 + d=80,ls=0.0,diis 2 -56.5353456990 -6.55D-03 5.04D-03 2.30D-01 101.0 + d= 0,ls=0.0,diis 3 -56.5384880186 -3.14D-03 4.60D-03 1.59D-01 101.4 + d= 0,ls=0.0,diis 4 -56.5535264972 -1.50D-02 1.22D-04 1.53D-04 101.7 + d= 0,ls=0.0,diis 5 -56.5535413533 -1.49D-05 1.71D-05 6.18D-07 102.0 + d= 0,ls=0.0,diis 6 -56.5535414556 -1.02D-07 4.65D-06 1.73D-08 102.3 + d= 0,ls=0.0,diis 7 -56.5535414595 -3.86D-09 7.49D-07 3.62D-10 102.7 - s6 scale factor = 1.000000000000 - s8 scale factor = 0.861243550000 - sr6 scale factor = 1.202504510000 - sr8 scale factor = 1.000000000000 - vdW contrib = -0.000020420493 - - - - - Total DFT energy = -56.553541458400 - One electron energy = -99.766679978523 - Coulomb energy = 39.245622953793 - Exchange-Corr. energy = -8.009979920106 + Total DFT energy = -56.553541459467 + One electron energy = -99.766733502385 + Coulomb energy = 39.245683050244 + Exchange-Corr. energy = -8.009986493761 Nuclear repulsion energy = 11.977515906929 - Numeric. integr. density = 10.000000210716 + Dispersion correction = -0.000020420493 + + Numeric. integr. density = 10.000000210722 + + Total iterative time = 2.3s - Total iterative time = 1.6s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 e 2.0 2.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.422661D+01 Symmetry=a1 - MO Center= -4.1D-19, -1.1D-17, -1.1D-01, r^2= 2.0D-02 + + Vector 1 Occ=2.000000D+00 E=-1.422660D+01 Symmetry=a1 + MO Center= -3.5D-19, 3.3D-18, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.619322 1 N s 1 0.449841 1 N s - - Vector 2 Occ=2.000000D+00 E=-9.138238D-01 Symmetry=a1 - MO Center= 2.6D-16, 3.9D-18, 8.2D-02, r^2= 6.9D-01 + + Vector 2 Occ=2.000000D+00 E=-9.138227D-01 Symmetry=a1 + MO Center= 1.1D-16, 1.8D-16, 8.2D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.504849 1 N s 3 0.237483 1 N s 2 -0.207235 1 N s - - Vector 3 Occ=2.000000D+00 E=-4.992074D-01 Symmetry=e - MO Center= 1.6D-01, -9.1D-02, 5.5D-02, r^2= 9.6D-01 + + Vector 3 Occ=2.000000D+00 E=-4.992066D-01 Symmetry=e + MO Center= -1.8D-01, -2.4D-02, 5.5D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.342632 1 N py 10 0.245099 1 N py - 50 -0.219090 4 H s 38 0.188986 2 H s - 49 -0.159691 4 H s - - Vector 4 Occ=2.000000D+00 E=-4.992074D-01 Symmetry=e - MO Center= -1.6D-01, 9.1D-02, 5.5D-02, r^2= 9.6D-01 + 6 0.310075 1 N px 44 -0.232945 3 H s + 9 0.221810 1 N px 43 -0.169789 3 H s + 50 0.156644 4 H s 7 -0.152992 1 N py + + Vector 4 Occ=2.000000D+00 E=-4.992066D-01 Symmetry=e + MO Center= 1.8D-01, 2.4D-02, 5.5D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.342632 1 N px 9 0.245099 1 N px - 44 -0.235603 3 H s 43 -0.171727 3 H s - - Vector 5 Occ=2.000000D+00 E=-3.023297D-01 Symmetry=a1 - MO Center= 1.3D-16, -1.3D-16, -2.6D-01, r^2= 9.2D-01 + 7 0.310075 1 N py 38 0.224929 2 H s + 10 0.221810 1 N py 50 -0.178544 4 H s + 37 0.163947 2 H s 6 0.152992 1 N px + + Vector 5 Occ=2.000000D+00 E=-3.023293D-01 Symmetry=a1 + MO Center= -2.4D-18, -2.6D-18, -2.6D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.400807 1 N pz 14 0.345069 1 N pz - 11 0.321812 1 N pz 4 -0.164650 1 N s - - Vector 6 Occ=0.000000D+00 E= 4.531027D-02 Symmetry=a1 - MO Center= 5.0D-16, 8.8D-16, 4.6D-01, r^2= 4.7D+00 + 8 0.400808 1 N pz 14 0.345071 1 N pz + 11 0.321813 1 N pz 4 -0.164648 1 N s + + Vector 6 Occ=0.000000D+00 E= 4.531056D-02 Symmetry=a1 + MO Center= 1.2D-14, -1.1D-14, 4.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.330492 1 N s 39 -1.064122 2 H s + 5 2.330495 1 N s 39 -1.064122 2 H s 45 -1.064122 3 H s 51 -1.064122 4 H s - 4 0.521142 1 N s 14 0.446956 1 N pz + 4 0.521142 1 N s 14 0.446955 1 N pz 21 -0.231938 1 N dxx 24 -0.231938 1 N dyy 26 -0.213632 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 1.291849D-01 Symmetry=e - MO Center= -7.3D-01, 6.8D-03, 4.8D-01, r^2= 4.4D+00 + + Vector 7 Occ=0.000000D+00 E= 1.291852D-01 Symmetry=e + MO Center= 7.1D-01, -1.2D-01, 4.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 2.271848 3 H s 51 -1.385617 4 H s - 12 0.940310 1 N px 39 -0.886231 2 H s - 13 -0.384361 1 N py 6 0.227412 1 N px - 44 -0.183118 3 H s - - Vector 8 Occ=0.000000D+00 E= 1.291849D-01 Symmetry=e - MO Center= 7.3D-01, -6.8D-03, 4.8D-01, r^2= 4.4D+00 + 39 2.033290 2 H s 51 -1.929123 4 H s + 13 -0.968245 1 N py 12 -0.307277 1 N px + 7 -0.234168 1 N py 38 -0.163890 2 H s + 50 0.155494 4 H s + + Vector 8 Occ=0.000000D+00 E= 1.291852D-01 Symmetry=e + MO Center= -7.1D-01, 1.2D-01, 4.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.111638 2 H s 51 -1.823317 4 H s - 13 -0.940310 1 N py 12 -0.384361 1 N px - 45 -0.288321 3 H s 7 -0.227412 1 N py - 38 -0.170205 2 H s - - Vector 9 Occ=0.000000D+00 E= 3.222883D-01 Symmetry=e - MO Center= -1.6D-01, 1.7D-01, -2.7D-01, r^2= 2.8D+00 + 45 2.287700 3 H s 51 -1.234062 4 H s + 39 -1.053638 2 H s 12 0.968245 1 N px + 13 -0.307277 1 N py 6 0.234168 1 N px + 44 -0.184396 3 H s + + Vector 9 Occ=0.000000D+00 E= 3.222885D-01 Symmetry=e + MO Center= 2.3D-01, -5.5D-03, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.742903 1 N py 50 1.467874 4 H s - 38 -1.045563 2 H s 44 -0.422311 3 H s - 25 0.285039 1 N dyz 22 0.173632 1 N dxy - - Vector 10 Occ=0.000000D+00 E= 3.222883D-01 Symmetry=e - MO Center= 1.6D-01, -1.7D-01, -2.7D-01, r^2= 2.8D+00 + 12 1.618422 1 N px 44 1.500647 3 H s + 50 -0.905716 4 H s 13 -0.647928 1 N py + 38 -0.594931 2 H s 23 0.264682 1 N dxz + + Vector 10 Occ=0.000000D+00 E= 3.222885D-01 Symmetry=e + MO Center= -2.3D-01, 5.5D-03, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.742903 1 N px 44 1.451134 3 H s - 38 -1.091299 2 H s 50 -0.359834 4 H s - 23 0.285039 1 N dxz 22 0.181227 1 N dxy - - Vector 11 Occ=0.000000D+00 E= 3.546497D-01 Symmetry=a1 - MO Center= -1.6D-15, -5.2D-16, -4.9D-01, r^2= 2.9D+00 + 13 1.618422 1 N py 38 -1.389314 2 H s + 50 1.209882 4 H s 12 0.647928 1 N px + 25 0.264682 1 N dyz 22 0.230717 1 N dxy + 44 0.179432 3 H s + + Vector 11 Occ=0.000000D+00 E= 3.546502D-01 Symmetry=a1 + MO Center= -2.3D-15, 2.2D-16, -4.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.411124 1 N pz 11 -1.030167 1 N pz - 3 0.565327 1 N s 5 -0.454597 1 N s - 4 -0.370870 1 N s 21 0.369757 1 N dxx - 24 0.369757 1 N dyy 26 0.341449 1 N dzz - 38 -0.303349 2 H s 44 -0.303349 3 H s - - Vector 12 Occ=0.000000D+00 E= 4.675081D-01 Symmetry=a1 - MO Center= -2.2D-15, 1.3D-15, 4.8D-01, r^2= 3.8D+00 + 14 1.411126 1 N pz 11 -1.030168 1 N pz + 3 0.565325 1 N s 5 -0.454586 1 N s + 4 -0.370868 1 N s 21 0.369755 1 N dxx + 24 0.369755 1 N dyy 26 0.341448 1 N dzz + 38 -0.303350 2 H s 44 -0.303350 3 H s + + Vector 12 Occ=0.000000D+00 E= 4.675086D-01 Symmetry=a1 + MO Center= -6.7D-15, 6.8D-15, 4.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.399358 1 N s 3 -1.524096 1 N s + 5 5.399358 1 N s 3 -1.524097 1 N s 39 -1.467865 2 H s 45 -1.467865 3 H s - 51 -1.467865 4 H s 21 -1.018285 1 N dxx - 24 -1.018285 1 N dyy 14 1.011611 1 N pz - 26 -1.008286 1 N dzz 11 -0.717242 1 N pz - - Vector 13 Occ=0.000000D+00 E= 5.183727D-01 Symmetry=a1 - MO Center= 5.8D-16, 1.8D-15, 3.2D-01, r^2= 2.4D+00 + 51 -1.467865 4 H s 21 -1.018286 1 N dxx + 24 -1.018286 1 N dyy 14 1.011610 1 N pz + 26 -1.008287 1 N dzz 11 -0.717241 1 N pz + + Vector 13 Occ=0.000000D+00 E= 5.183730D-01 Symmetry=a1 + MO Center= -3.8D-14, -2.6D-15, 3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.099388 1 N s 38 -1.447900 2 H s - 44 -1.447900 3 H s 50 -1.447900 4 H s - 4 1.114598 1 N s 14 1.043267 1 N pz - 3 -0.855537 1 N s 39 -0.615962 2 H s + 5 5.099391 1 N s 38 -1.447899 2 H s + 44 -1.447899 3 H s 50 -1.447899 4 H s + 4 1.114598 1 N s 14 1.043266 1 N pz + 3 -0.855538 1 N s 39 -0.615962 2 H s 45 -0.615962 3 H s 51 -0.615962 4 H s - - Vector 14 Occ=0.000000D+00 E= 5.360289D-01 Symmetry=e - MO Center= -2.2D-01, -2.8D-01, 1.8D-01, r^2= 3.4D+00 + + Vector 14 Occ=0.000000D+00 E= 5.360294D-01 Symmetry=e + MO Center= -8.5D-02, 3.5D-01, 1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 -2.182440 4 H s 45 2.033861 3 H s - 13 -1.587203 1 N py 12 1.404595 1 N px - 10 1.245489 1 N py 9 -1.102195 1 N px - 50 0.879555 4 H s 44 -0.819675 3 H s - 7 0.218649 1 N py 6 -0.193493 1 N px - - Vector 15 Occ=0.000000D+00 E= 5.360289D-01 Symmetry=e - MO Center= 2.2D-01, 2.8D-01, 1.8D-01, r^2= 3.4D+00 + 39 -2.126380 2 H s 45 2.097470 3 H s + 12 2.040593 1 N px 9 -1.601267 1 N px + 38 0.856962 2 H s 44 -0.845310 3 H s + 13 0.572786 1 N py 10 -0.449469 1 N py + 6 -0.281107 1 N px 32 0.222210 1 N fxzz + + Vector 15 Occ=0.000000D+00 E= 5.360294D-01 Symmetry=e + MO Center= 8.5D-02, -3.5D-01, 1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.434283 2 H s 12 -1.587203 1 N px - 13 -1.404595 1 N py 45 -1.345815 3 H s - 9 1.245489 1 N px 10 1.102195 1 N py - 51 -1.088468 4 H s 38 -0.981051 2 H s - 44 0.542383 3 H s 50 0.438668 4 H s - + 51 2.438641 4 H s 13 2.040593 1 N py + 10 -1.601267 1 N py 45 -1.244358 3 H s + 39 -1.194283 2 H s 50 -0.982807 4 H s + 12 -0.572786 1 N px 44 0.501494 3 H s + 38 0.481313 2 H s 9 0.449469 1 N px + center of mass -------------- @@ -4278,36 +4291,36 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 6.014242793971 0.000000000000 0.000000000000 0.000000000000 6.014242793971 0.000000000000 0.000000000000 0.000000000000 9.462566422454 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.674592 0.337296 0.337296 0.000000 - - 2 2 0 0 -4.584662 -4.639605 -4.639605 4.694548 + 1 0 0 1 0.674598 0.337299 0.337299 0.000000 + + 2 2 0 0 -4.584668 -4.639608 -4.639608 4.694548 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.584662 -4.639605 -4.639605 4.694548 + 2 0 2 0 -4.584668 -4.639608 -4.639608 4.694548 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -6.814292 -3.948896 -3.948896 1.083501 - + 2 0 0 2 -6.814290 -3.948895 -3.948895 1.083501 + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + charge = 0.00 wavefunction = closed shell @@ -4322,26 +4335,26 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 atom coordinates gradient x y z x y z - 1 N 0.000000 0.000000 -0.215490 0.000000 0.000000 -0.004896 + 1 N 0.000000 0.000000 -0.215490 0.000000 0.000000 -0.004897 2 H 1.250939 1.250939 0.502809 0.002087 0.002087 0.001632 3 H -1.708815 0.457876 0.502809 -0.002851 0.000764 0.001632 4 H 0.457876 -1.708815 0.502809 0.000764 -0.002851 0.001632 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.32 | + | CPU | 0.00 | 0.46 | ---------------------------------------- - | WALL | 0.00 | 0.32 | + | WALL | 0.00 | 0.46 | ---------------------------------------- - Task times cpu: 2.1s wall: 2.9s - - + Task times cpu: 3.1s wall: 3.9s + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -4352,35 +4365,35 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 7 + cluster 1: 1 2 3 + cluster 2: 4 5 6 7 Connecting clusters 1 2 via atoms 2 4 r = 1.99 autoz: regenerating connections with new bonds Looking for out-of-plane bends - - + + Geometry "geometry" -> " " --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.07478265 1.57490848 0.00004430 - 2 H 1.0000 -0.00626427 0.59669880 0.00075864 - 3 H 1.0000 0.84592226 1.87245777 -0.00200952 - 4 N 7.0000 -0.00461194 -1.39357523 -0.00024054 - 5 H 1.0000 -0.09842187 -1.76789796 -0.94136081 - 6 H 1.0000 0.74885031 -1.90972322 0.44794514 - 7 H 1.0000 -0.85954165 -1.63577660 0.49599592 - + 1 O 8.0000 0.07478265 -1.57490848 0.00004430 + 2 H 1.0000 0.00626427 -0.59669880 0.00075864 + 3 H 1.0000 -0.84592226 -1.87245777 -0.00200952 + 4 N 7.0000 0.00461194 1.39357523 -0.00024054 + 5 H 1.0000 0.09842187 1.76789796 -0.94136081 + 6 H 1.0000 -0.74885031 1.90972322 0.44794514 + 7 H 1.0000 0.85954165 1.63577660 0.49599592 + Atomic Mass ----------- - + O 15.994910 H 1.007825 N 14.003070 - + Effective nuclear repulsion energy (a.u.) 38.5635771345 @@ -4389,14 +4402,14 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.98061 @@ -4423,20 +4436,20 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 22 Torsion 1 2 5 4 -169.71400 23 Torsion 1 2 6 4 172.83573 24 Torsion 1 2 7 4 175.54149 - - + + XYZ format geometry ------------------- 7 geometry - O -0.07478265 1.57490848 0.00004430 - H -0.00626427 0.59669880 0.00075864 - H 0.84592226 1.87245777 -0.00200952 - N -0.00461194 -1.39357523 -0.00024054 - H -0.09842187 -1.76789796 -0.94136081 - H 0.74885031 -1.90972322 0.44794514 - H -0.85954165 -1.63577660 0.49599592 - + O 0.07478265 -1.57490848 0.00004430 + H 0.00626427 -0.59669880 0.00075864 + H -0.84592226 -1.87245777 -0.00200952 + N 0.00461194 1.39357523 -0.00024054 + H 0.09842187 1.76789796 -0.94136081 + H -0.74885031 1.90972322 0.44794514 + H 0.85954165 1.63577660 0.49599592 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -4468,17 +4481,30 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 - + NWChem DFT Module ----------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O def2-tzvp 11 36 5s3p2d1f + H def2-tzvp 4 6 3s1p + N def2-tzvp 11 36 5s3p2d1f + + int_init: cando_txs set to always be F Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -4497,7 +4523,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- CAM-S12g Method XC Functional @@ -4505,14 +4531,14 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 CAM-S12g(GGA-part) Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Range-Separation Parameters --------------------------- Alpha : 0.00 Beta : 0.34 Gamma : 1.52 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -4526,7 +4552,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 Grid pruning is: on Number of quadrature shells: 440 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4541,7 +4567,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 dE on: start N/A start dE off: 2 iters N/A 99 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -4556,23 +4582,22 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 nmo= 102nmo_file= 54 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was - specified, or linear dependence has changed, + Either an incorrect movecs file was specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : (CAM-)S12g/(CAM-)S12h gradients/frequencies - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -131.59490507 - + Non-variational initial energy ------------------------------ @@ -4581,13 +4606,13 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 2-e energy = 84.125714 HOMO = -0.390060 LUMO = 0.044432 - - Time after variat. SCF: 63.0 - Time prior to 1st pass: 63.0 - Grid_pts file = ./dft_s12gh.gridpts.0 + Time after variat. SCF: 103.8 + Time prior to 1st pass: 103.8 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 2292764 + Max. records in memory = 25 Max. recs in file = 38706 Memory utilization after 1st SCF pass: @@ -4596,291 +4621,282 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d=80,ls=0.0,diis 1 -132.9266388612 -1.71D+02 7.56D-03 1.01D+00 65.3 + d=80,ls=0.0,diis 1 -132.9276313874 -1.71D+02 7.56D-03 1.01D+00 107.2 + d=80,ls=0.0,diis 2 -132.9436009657 -1.60D-02 3.67D-03 5.36D-01 110.6 + d= 0,ls=0.0,diis 3 -132.9510507931 -7.45D-03 3.36D-03 3.70D-01 113.9 + d= 0,ls=0.0,diis 4 -132.9858441312 -3.48D-02 1.60D-04 1.02D-03 117.3 + d= 0,ls=0.0,diis 5 -132.9859205904 -7.65D-05 4.92D-05 1.87D-04 120.7 Resetting Diis - d=80,ls=0.0,diis 2 -132.9426084394 -1.60D-02 3.67D-03 5.36D-01 67.6 - d= 0,ls=0.0,diis 3 -132.9500582668 -7.45D-03 4.33D-03 3.70D-01 69.8 - d= 0,ls=0.0,diis 4 -132.9714440534 -2.14D-02 1.97D-03 1.60D-01 72.1 - d= 0,ls=0.0,diis 5 -132.9820633049 -1.06D-02 6.37D-04 3.57D-02 74.4 - d= 0,ls=0.0,diis 6 -132.9849204840 -2.86D-03 8.40D-05 2.78D-04 76.7 - d= 0,ls=0.0,diis 7 -132.9849409047 -2.04D-05 2.73D-05 5.31D-05 79.0 - d= 0,ls=0.0,diis 8 -132.9849460907 -5.19D-06 3.60D-06 2.38D-07 81.3 - d= 0,ls=0.0,diis 9 -132.9849461204 -2.97D-08 8.47D-07 1.07D-08 83.6 + d= 0,ls=0.0,diis 6 -132.9859385592 -1.80D-05 6.12D-06 7.00D-07 124.1 + d= 0,ls=0.0,diis 7 -132.9859386439 -8.47D-08 1.73D-06 3.17D-08 127.5 - s6 scale factor = 1.000000000000 - s8 scale factor = 0.861243550000 - sr6 scale factor = 1.202504510000 - sr8 scale factor = 1.000000000000 - vdW contrib = -0.000992527110 - - - - - Total DFT energy = -132.985938647463 - One electron energy = -257.847227187034 - Coulomb energy = 103.605774044018 - Exchange-Corr. energy = -17.307070111852 + Total DFT energy = -132.985938643851 + One electron energy = -257.847130646366 + Coulomb energy = 103.605662468240 + Exchange-Corr. energy = -17.307055073131 Nuclear repulsion energy = 38.563577134515 - Numeric. integr. density = 19.999999825348 + Dispersion correction = -0.000992527110 + + Numeric. integr. density = 19.999999822386 + + Total iterative time = 23.7s - Total iterative time = 20.6s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.897288D+01 - MO Center= -7.5D-02, 1.6D+00, 4.4D-05, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.897292D+01 + MO Center= 7.5D-02, -1.6D+00, 4.4D-05, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.633273 1 O s 1 0.436540 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.425768D+01 - MO Center= -4.6D-03, -1.4D+00, -2.4D-04, r^2= 2.0D-02 + MO Center= 4.6D-03, 1.4D+00, -2.4D-04, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.619320 4 N s 49 0.449850 4 N s - - Vector 3 Occ=2.000000D+00 E=-1.033162D+00 - MO Center= 8.9D-02, 1.5D+00, -1.7D-04, r^2= 5.2D-01 + + Vector 3 Occ=2.000000D+00 E=-1.033179D+00 + MO Center= -8.9D-02, -1.5D+00, -1.7D-04, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.518671 1 O s 3 0.275509 1 O s - 2 -0.224285 1 O s 5 0.156251 1 O s - - Vector 4 Occ=2.000000D+00 E=-9.389496D-01 - MO Center= -3.5D-02, -1.6D+00, 2.7D-04, r^2= 7.2D-01 + 4 0.518673 1 O s 3 0.275516 1 O s + 2 -0.224287 1 O s 5 0.156249 1 O s + + Vector 4 Occ=2.000000D+00 E=-9.389483D-01 + MO Center= 3.5D-02, 1.6D+00, 2.7D-04, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.500250 4 N s 51 0.244148 4 N s + 52 0.500250 4 N s 51 0.244149 4 N s 50 -0.207776 4 N s - - Vector 5 Occ=2.000000D+00 E=-5.304978D-01 - MO Center= 7.6D-02, 5.7D-01, 4.9D-02, r^2= 2.7D+00 + + Vector 5 Occ=2.000000D+00 E=-5.305063D-01 + MO Center= -7.6D-02, -5.8D-01, 4.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.261323 1 O py 10 0.197647 1 O py - 6 0.178601 1 O px 54 0.171133 4 N px - 44 0.161133 3 H s - - Vector 6 Occ=2.000000D+00 E=-5.238217D-01 - MO Center= -1.4D-03, -1.5D+00, -1.8D-01, r^2= 1.0D+00 + 7 0.261440 1 O py 10 0.197735 1 O py + 6 0.178680 1 O px 54 0.170934 4 N px + 44 -0.161197 3 H s + + Vector 6 Occ=2.000000D+00 E=-5.238203D-01 + MO Center= 1.3D-03, 1.5D+00, -1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.342538 4 N pz 59 0.250175 4 N pz - 86 -0.230935 5 H s 85 -0.171022 5 H s - - Vector 7 Occ=2.000000D+00 E=-5.211960D-01 - MO Center= -3.8D-02, -7.6D-01, 1.3D-01, r^2= 2.7D+00 + 56 0.342507 4 N pz 59 0.250152 4 N pz + 86 -0.230920 5 H s 85 -0.171011 5 H s + + Vector 7 Occ=2.000000D+00 E=-5.211979D-01 + MO Center= 3.8D-02, 7.6D-01, 1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.292850 4 N px 57 0.214621 4 N px - 98 -0.190265 7 H s 7 -0.162313 1 O py - 92 0.152427 6 H s - - Vector 8 Occ=2.000000D+00 E=-3.975017D-01 - MO Center= -1.0D-01, 1.3D+00, 1.4D-04, r^2= 1.4D+00 + 54 0.292939 4 N px 57 0.214686 4 N px + 98 0.190378 7 H s 7 -0.162124 1 O py + 92 -0.152426 6 H s + + Vector 8 Occ=2.000000D+00 E=-3.975177D-01 + MO Center= 1.0D-01, -1.3D+00, 1.4D-04, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.329802 1 O px 9 0.249608 1 O px - 7 -0.198603 1 O py 5 -0.193383 1 O s - 12 0.186240 1 O px 4 -0.170011 1 O s - - Vector 9 Occ=2.000000D+00 E=-3.312955D-01 - MO Center= -2.5D-03, -8.8D-01, -5.6D-04, r^2= 1.9D+00 + 6 0.329813 1 O px 9 0.249615 1 O px + 7 -0.198625 1 O py 5 0.193380 1 O s + 12 0.186239 1 O px 4 0.170006 1 O s + + Vector 9 Occ=2.000000D+00 E=-3.312958D-01 + MO Center= 2.5D-03, 8.8D-01, -5.6D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 0.371149 4 N py 61 0.320680 4 N py - 58 0.312559 4 N py 7 0.158742 1 O py - 53 0.157399 4 N s - - Vector 10 Occ=2.000000D+00 E=-3.130908D-01 - MO Center= -5.0D-02, 1.6D+00, 8.3D-05, r^2= 6.8D-01 + 55 0.371160 4 N py 61 0.320689 4 N py + 58 0.312567 4 N py 7 0.158721 1 O py + 53 -0.157407 4 N s + + Vector 10 Occ=2.000000D+00 E=-3.131090D-01 + MO Center= 5.0D-02, -1.6D+00, 8.3D-05, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.468718 1 O pz 11 0.374139 1 O pz - 14 0.343473 1 O pz - - Vector 11 Occ=0.000000D+00 E= 2.600258D-02 - MO Center= 2.5D-02, -1.7D+00, 6.5D-03, r^2= 5.4D+00 + 8 0.468724 1 O pz 11 0.374144 1 O pz + 14 0.343462 1 O pz + + Vector 11 Occ=0.000000D+00 E= 2.600335D-02 + MO Center= -2.5D-02, 1.7D+00, 6.5D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.210078 4 N s 93 -1.012760 6 H s - 87 -0.957933 5 H s 99 -0.923376 7 H s - 52 0.554485 4 N s 5 0.418200 1 O s - 39 -0.312823 2 H s 61 -0.297310 4 N py - 45 -0.292158 3 H s 69 -0.231446 4 N dxx - - Vector 12 Occ=0.000000D+00 E= 8.618000D-02 - MO Center= 1.0D+00, 1.6D+00, -2.1D-02, r^2= 4.5D+00 + 53 2.210067 4 N s 93 -1.012776 6 H s + 87 -0.957925 5 H s 99 -0.923350 7 H s + 52 0.554483 4 N s 5 0.418218 1 O s + 39 -0.312824 2 H s 61 0.297308 4 N py + 45 -0.292188 3 H s 69 -0.231445 4 N dxx + + Vector 12 Occ=0.000000D+00 E= 8.617588D-02 + MO Center= -1.0D+00, -1.6D+00, -2.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.620510 3 H s 5 -1.123450 1 O s - 53 0.734617 4 N s 12 -0.458306 1 O px - 4 -0.433327 1 O s 87 -0.411927 5 H s - 99 -0.365631 7 H s 93 -0.238798 6 H s - 21 0.175970 1 O dxx 6 -0.168461 1 O px - - Vector 13 Occ=0.000000D+00 E= 1.121316D-01 - MO Center= 6.0D-01, -2.1D+00, 7.3D-02, r^2= 4.4D+00 + 45 1.620505 3 H s 5 -1.123417 1 O s + 53 0.734658 4 N s 12 0.458303 1 O px + 4 -0.433319 1 O s 87 -0.411924 5 H s + 99 -0.365619 7 H s 93 -0.238856 6 H s + 21 0.175965 1 O dxx 6 0.168464 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.121322D-01 + MO Center= -6.0D-01, 2.1D+00, 7.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 2.197109 6 H s 87 -1.462531 5 H s - 60 -0.770765 4 N px 99 -0.708476 7 H s - 62 -0.642228 4 N pz 54 -0.188660 4 N px - 61 0.166842 4 N py 56 -0.158341 4 N pz - - Vector 14 Occ=0.000000D+00 E= 1.146240D-01 - MO Center= -8.2D-01, -1.8D+00, -5.5D-02, r^2= 4.3D+00 + 93 2.197086 6 H s 87 -1.462585 5 H s + 60 0.770753 4 N px 99 -0.708446 7 H s + 62 -0.642246 4 N pz 54 0.188657 4 N px + 61 -0.166835 4 N py 56 -0.158346 4 N pz + + Vector 14 Occ=0.000000D+00 E= 1.146256D-01 + MO Center= 8.2D-01, 1.8D+00, -5.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 2.112990 7 H s 87 -1.668821 5 H s - 62 -0.775403 4 N pz 60 0.627520 4 N px - 93 -0.423856 6 H s 56 -0.192726 4 N pz - 54 0.156738 4 N px - - Vector 15 Occ=0.000000D+00 E= 2.218452D-01 - MO Center= 1.8D-02, 5.5D-01, -3.1D-03, r^2= 4.4D+00 + 99 2.113017 7 H s 87 -1.668781 5 H s + 62 -0.775388 4 N pz 60 -0.627537 4 N px + 93 -0.423895 6 H s 56 -0.192723 4 N pz + 54 -0.156742 4 N px + + Vector 15 Occ=0.000000D+00 E= 2.218438D-01 + MO Center= -1.8D-02, -5.5D-01, -3.1D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 3.071745 2 H s 45 -1.403930 3 H s - 5 -0.871181 1 O s 13 0.844872 1 O py - 61 -0.576240 4 N py 99 -0.484080 7 H s - 87 -0.391026 5 H s 4 -0.281847 1 O s - 93 -0.277502 6 H s 12 0.216071 1 O px - - Vector 16 Occ=0.000000D+00 E= 2.849481D-01 - MO Center= 5.3D-02, -9.1D-01, -1.1D-01, r^2= 3.3D+00 + 39 3.071737 2 H s 45 -1.403898 3 H s + 5 -0.871187 1 O s 13 -0.844870 1 O py + 61 0.576250 4 N py 99 -0.484086 7 H s + 87 -0.391029 5 H s 4 -0.281852 1 O s + 93 -0.277506 6 H s 12 -0.216064 1 O px + + Vector 16 Occ=0.000000D+00 E= 2.849497D-01 + MO Center= -5.3D-02, 9.1D-01, -1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.534859 4 N px 92 -1.304324 6 H s - 98 0.930090 7 H s 44 -0.460917 3 H s - 12 0.433944 1 O px 62 0.433297 4 N pz - 39 0.428130 2 H s 86 0.425570 5 H s - 70 -0.216969 4 N dxy 71 0.203334 4 N dxz - - Vector 17 Occ=0.000000D+00 E= 2.889186D-01 - MO Center= 1.5D-01, -1.1D+00, 1.3D-01, r^2= 3.1D+00 + 60 1.534861 4 N px 92 1.304322 6 H s + 98 -0.930097 7 H s 44 0.460937 3 H s + 12 0.433953 1 O px 62 -0.433265 4 N pz + 39 -0.428090 2 H s 86 -0.425540 5 H s + 70 0.216970 4 N dxy 71 0.203336 4 N dxz + + Vector 17 Occ=0.000000D+00 E= 2.889201D-01 + MO Center= -1.5D-01, 1.1D+00, 1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 1.596350 4 N pz 86 1.355382 5 H s - 98 -1.038584 7 H s 60 -0.445482 4 N px - 92 -0.316911 6 H s 11 -0.234393 1 O pz - 14 0.224551 1 O pz 73 -0.216914 4 N dyz - - Vector 18 Occ=0.000000D+00 E= 3.725946D-01 - MO Center= -1.0D-01, -1.7D+00, -1.2D-02, r^2= 3.5D+00 + 62 1.596354 4 N pz 86 1.355387 5 H s + 98 -1.038562 7 H s 60 0.445460 4 N px + 92 -0.316930 6 H s 11 -0.234402 1 O pz + 14 0.224568 1 O pz 73 0.216916 4 N dyz + + Vector 18 Occ=0.000000D+00 E= 3.725957D-01 + MO Center= 1.0D-01, 1.7D+00, -1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 2.072876 4 N py 53 -1.158224 4 N s - 38 -1.061998 2 H s 92 0.997935 6 H s - 39 -0.991467 2 H s 86 0.802295 5 H s - 58 -0.788861 4 N py 5 0.720087 1 O s - 13 -0.633769 1 O py 98 0.624067 7 H s - - Vector 19 Occ=0.000000D+00 E= 3.986419D-01 - MO Center= -1.4D-01, 4.4D-01, 9.4D-03, r^2= 4.3D+00 + 61 2.072850 4 N py 53 1.158254 4 N s + 38 1.062032 2 H s 92 -0.997923 6 H s + 39 0.991409 2 H s 86 -0.802286 5 H s + 58 -0.788856 4 N py 5 -0.720057 1 O s + 13 -0.633794 1 O py 98 -0.624062 7 H s + + Vector 19 Occ=0.000000D+00 E= 3.986405D-01 + MO Center= 1.4D-01, -4.4D-01, 9.4D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.827912 4 N s 39 -2.056023 2 H s - 38 1.188226 2 H s 51 -0.868724 4 N s - 44 -0.863495 3 H s 5 0.830736 1 O s - 45 0.651407 3 H s 93 -0.622511 6 H s - 69 -0.587638 4 N dxx 74 -0.589720 4 N dzz - - Vector 20 Occ=0.000000D+00 E= 4.452718D-01 - MO Center= 5.0D-02, 5.3D-01, -2.0D-02, r^2= 7.0D+00 + 53 2.827737 4 N s 39 -2.056045 2 H s + 38 1.188194 2 H s 51 -0.868695 4 N s + 44 -0.863555 3 H s 5 0.830741 1 O s + 45 0.651452 3 H s 93 -0.622489 6 H s + 69 -0.587617 4 N dxx 74 -0.589700 4 N dzz + + Vector 20 Occ=0.000000D+00 E= 4.452670D-01 + MO Center= -5.0D-02, -5.3D-01, -2.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 3.960764 4 N s 44 1.166802 3 H s - 87 -1.007390 5 H s 99 -0.996268 7 H s - 13 -0.954054 1 O py 51 -0.955404 4 N s - 93 -0.905861 6 H s 61 -0.869025 4 N py - 9 -0.654369 1 O px 69 -0.641839 4 N dxx - - Vector 21 Occ=0.000000D+00 E= 4.600564D-01 - MO Center= -5.7D-01, 3.7D-01, -1.2D-02, r^2= 6.0D+00 + 53 3.960263 4 N s 44 1.166729 3 H s + 87 -1.007156 5 H s 99 -0.995962 7 H s + 13 0.954236 1 O py 51 -0.955226 4 N s + 93 -0.905772 6 H s 61 0.868866 4 N py + 9 0.654506 1 O px 69 -0.641721 4 N dxx + + Vector 21 Occ=0.000000D+00 E= 4.600521D-01 + MO Center= 5.7D-01, -3.7D-01, -1.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.776842 4 N s 99 -1.041686 7 H s - 98 0.906917 7 H s 12 -0.868707 1 O px - 13 0.842891 1 O py 87 -0.816793 5 H s - 39 0.666805 2 H s 51 -0.638430 4 N s - 86 0.622965 5 H s 10 -0.548774 1 O py - - Vector 22 Occ=0.000000D+00 E= 4.729432D-01 - MO Center= -2.8D-02, 9.6D-01, 5.8D-05, r^2= 4.4D+00 + 53 1.777939 4 N s 99 -1.041878 7 H s + 98 0.906950 7 H s 12 0.868687 1 O px + 13 -0.842652 1 O py 87 -0.817038 5 H s + 39 0.666655 2 H s 51 -0.638706 4 N s + 86 0.622980 5 H s 10 0.548692 1 O py + + Vector 22 Occ=0.000000D+00 E= 4.729371D-01 + MO Center= 2.8D-02, -9.6D-01, 8.6D-06, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.240443 1 O pz 11 -0.989313 1 O pz - 87 0.725602 5 H s 86 -0.633062 5 H s - 93 -0.604159 6 H s 59 -0.501315 4 N pz - 92 0.475890 6 H s 99 -0.265034 7 H s - 98 0.262636 7 H s 8 -0.241938 1 O pz - - Vector 23 Occ=0.000000D+00 E= 4.830488D-01 - MO Center= 5.5D-01, 4.2D-02, 2.4D-02, r^2= 5.1D+00 + 14 1.240477 1 O pz 11 -0.989327 1 O pz + 87 0.725525 5 H s 86 -0.633060 5 H s + 93 -0.603986 6 H s 59 -0.501223 4 N pz + 92 0.475825 6 H s 99 -0.264944 7 H s + 98 0.262617 7 H s 8 -0.241944 1 O pz + + Vector 23 Occ=0.000000D+00 E= 4.830468D-01 + MO Center= -5.5D-01, -4.2D-02, 2.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.887648 4 N s 93 -1.454168 6 H s - 44 -1.392595 3 H s 39 1.321367 2 H s - 38 -1.122943 2 H s 61 -1.075662 4 N py - 92 0.682646 6 H s 58 0.616918 4 N py - 12 0.599856 1 O px 87 -0.554120 5 H s - - Vector 24 Occ=0.000000D+00 E= 5.144248D-01 - MO Center= -3.8D-01, -1.4D+00, 1.4D-02, r^2= 4.1D+00 + 53 1.887857 4 N s 93 -1.454195 6 H s + 44 -1.392539 3 H s 39 1.321379 2 H s + 38 -1.122985 2 H s 61 1.075719 4 N py + 92 0.682645 6 H s 58 -0.616948 4 N py + 12 -0.599808 1 O px 87 -0.554127 5 H s + + Vector 24 Occ=0.000000D+00 E= 5.144259D-01 + MO Center= 3.8D-01, 1.4D+00, 1.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 2.330445 7 H s 87 -1.641883 5 H s - 62 -1.604521 4 N pz 60 1.435587 4 N px - 59 1.184156 4 N pz 57 -1.050421 4 N px - 98 -0.810931 7 H s 86 0.632352 5 H s - 93 -0.490789 6 H s 44 0.347284 3 H s - + 99 2.330496 7 H s 87 -1.641866 5 H s + 62 -1.604501 4 N pz 60 -1.435610 4 N px + 59 1.184154 4 N pz 57 1.050449 4 N px + 98 -0.810975 7 H s 86 0.632350 5 H s + 93 -0.490810 6 H s 44 0.347241 3 H s + center of mass -------------- - x = -0.03372255 y = 0.15154063 z = -0.00007119 + x = 0.03372255 y = -0.15154063 z = -0.00007119 moments of inertia (a.u.) ------------------ - 290.684534368250 0.000000000000 0.000000000000 + 290.684534368251 0.000000000000 0.000000000000 0.000000000000 12.365155545698 0.000000000000 0.000000000000 0.000000000000 293.455941489252 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -10.000000 -10.000000 20.000000 - - 1 1 0 0 0.544950 0.272475 0.272475 0.000000 - 1 0 1 0 -1.425387 -0.712693 -0.712693 0.000000 + + 1 1 0 0 -0.544957 -0.272479 -0.272479 0.000000 + 1 0 1 0 1.425417 0.712708 0.712708 0.000000 1 0 0 1 0.000746 0.000373 0.000373 0.000000 - - 2 2 0 0 -8.751311 -8.071328 -8.071328 7.391345 - 2 1 1 0 2.587483 -0.193464 -0.193464 2.974411 - 2 1 0 1 -0.003264 -0.001707 -0.001707 0.000149 - 2 0 2 0 -9.480817 -88.209530 -88.209530 166.938243 - 2 0 1 1 -0.008056 0.001266 0.001266 -0.010589 - 2 0 0 2 -10.153755 -7.456692 -7.456692 4.759629 - + + 2 2 0 0 -8.751191 -8.071268 -8.071268 7.391345 + 2 1 1 0 2.587583 -0.193414 -0.193414 2.974411 + 2 1 0 1 0.003266 0.001707 0.001707 -0.000149 + 2 0 2 0 -9.480967 -88.209605 -88.209605 166.938243 + 2 0 1 1 0.008056 -0.001267 -0.001267 0.010589 + 2 0 0 2 -10.153649 -7.456639 -7.456639 4.759629 + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + charge = 0.00 wavefunction = closed shell @@ -4893,29 +4909,29 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 atom coordinates gradient x y z x y z - 1 O -0.141319 2.976145 0.000084 -0.017735 0.010630 -0.000009 - 2 H -0.011838 1.127597 0.001434 0.001351 -0.014391 0.000054 - 3 H 1.598561 3.538432 -0.003797 0.016056 0.004170 -0.000024 - 4 N -0.008715 -2.633475 -0.000455 0.002187 0.010576 -0.000227 - 5 H -0.185990 -3.340843 -1.778914 -0.000880 -0.003590 -0.007951 - 6 H 1.415122 -3.608854 0.846494 0.006513 -0.005104 0.003883 - 7 H -1.624298 -3.091170 0.937296 -0.007492 -0.002283 0.004274 - + 1 O 0.141319 -2.976145 0.000084 0.017731 -0.010629 -0.000010 + 2 H 0.011838 -1.127597 0.001434 -0.001352 0.014390 0.000054 + 3 H -1.598561 -3.538432 -0.003797 -0.016051 -0.004169 -0.000024 + 4 N 0.008715 2.633475 -0.000455 -0.002190 -0.010575 -0.000227 + 5 H 0.185990 3.340843 -1.778914 0.000880 0.003590 -0.007951 + 6 H -1.415122 3.608854 0.846494 -0.006512 0.005103 0.003882 + 7 H 1.624298 3.091170 0.937296 0.007493 0.002284 0.004275 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 6.44 | + | CPU | 0.00 | 9.30 | ---------------------------------------- - | WALL | 0.00 | 6.44 | + | WALL | 0.01 | 9.33 | ---------------------------------------- - Task times cpu: 28.5s wall: 29.7s - - + Task times cpu: 35.3s wall: 35.9s + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -4926,26 +4942,26 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 auto-z ------ Looking for out-of-plane bends - - + + Geometry "geometry" -> " " --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 0.00000000 0.00000000 -0.11403216 2 H 1.0000 0.66196869 0.66196869 0.26607504 3 H 1.0000 -0.90426604 0.24229736 0.26607504 4 H 1.0000 0.24229736 -0.90426604 0.26607504 - + Atomic Mass ----------- - + N 14.003070 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 11.9775159069 @@ -4954,26 +4970,26 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.01039 @@ -4988,8 +5004,8 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 10 Torsion 2 4 1 3 -113.82384 11 Torsion 3 2 1 4 -113.82384 12 Torsion 2 3 1 4 113.82384 - - + + XYZ format geometry ------------------- 4 @@ -4998,7 +5014,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 H 0.66196869 0.66196869 0.26607504 H -0.90426604 0.24229736 0.26607504 H 0.24229736 -0.90426604 0.26607504 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -5027,18 +5043,37 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 - + NWChem DFT Module ----------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N def2-tzvp 11 36 5s3p2d1f + H def2-tzvp 4 6 3s1p + + + Symmetry analysis of basis + -------------------------- + + a1 20 + a2 2 + e 32 + int_init: cando_txs set to always be F Caching 1-el integrals Rotation of axis - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -5057,7 +5092,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- CAM-S12h Method XC Functional @@ -5065,14 +5100,14 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 CAM-S12h(GGA-part) Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Range-Separation Parameters --------------------------- Alpha : 0.25 Beta : 0.11 Gamma : 0.49 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -5085,7 +5120,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 Grid pruning is: on Number of quadrature shells: 130 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5100,7 +5135,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 dE on: start N/A start dE off: 2 iters N/A 99 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -5115,23 +5150,22 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 nmo= 54nmo_file= 102 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was - specified, or linear dependence has changed, + Either an incorrect movecs file was specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : (CAM-)S12g/(CAM-)S12h gradients/frequencies - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -55.81097942 - + Non-variational initial energy ------------------------------ @@ -5140,27 +5174,27 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 2-e energy = 30.039157 HOMO = -0.383258 LUMO = 0.062069 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 e - + Orbital symmetries: - + 1 a1 2 a1 3 e 4 e 5 a1 6 a1 7 e 8 e 9 e 10 e 11 a1 12 a1 13 e 14 e 15 a1 - - Time after variat. SCF: 91.3 - Time prior to 1st pass: 91.3 - Grid_pts file = ./dft_s12gh.gridpts.0 + Time after variat. SCF: 138.9 + Time prior to 1st pass: 138.9 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 8 Max. recs in file = 2292764 + Max. records in memory = 8 Max. recs in file = 38706 Memory utilization after 1st SCF pass: @@ -5169,181 +5203,175 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d=80,ls=0.0,diis 1 -56.5530266062 -6.85D+01 8.08D-03 3.51D-01 91.5 - Resetting Diis - d=80,ls=0.0,diis 2 -56.5596908113 -6.66D-03 4.10D-03 1.86D-01 91.7 - d= 0,ls=0.0,diis 3 -56.5629937284 -3.30D-03 4.71D-03 1.28D-01 91.9 - d= 0,ls=0.0,diis 4 -56.5727988469 -9.81D-03 2.08D-03 5.03D-02 92.1 - d= 0,ls=0.0,diis 5 -56.5768127164 -4.01D-03 7.27D-04 9.73D-03 92.3 - d= 0,ls=0.0,diis 6 -56.5777650707 -9.52D-04 7.05D-05 4.50D-05 92.5 - d= 0,ls=0.0,diis 7 -56.5777697328 -4.66D-06 1.14D-05 2.29D-07 92.7 - d= 0,ls=0.0,diis 8 -56.5777697771 -4.43D-08 2.74D-06 5.45D-09 92.9 + d=80,ls=0.0,diis 1 -56.5530446724 -6.85D+01 8.08D-03 3.51D-01 139.2 + d=80,ls=0.0,diis 2 -56.5597088776 -6.66D-03 4.10D-03 1.86D-01 139.5 + d= 0,ls=0.0,diis 3 -56.5630117946 -3.30D-03 3.77D-03 1.28D-01 139.9 + d= 0,ls=0.0,diis 4 -56.5777738975 -1.48D-02 1.17D-04 1.40D-04 140.2 + d= 0,ls=0.0,diis 5 -56.5777877372 -1.38D-05 1.74D-05 5.92D-07 140.5 + d= 0,ls=0.0,diis 6 -56.5777878402 -1.03D-07 4.92D-06 2.07D-08 140.8 + d= 0,ls=0.0,diis 7 -56.5777878447 -4.45D-09 8.53D-07 4.89D-10 141.2 - s6 scale factor = 1.000000000000 - s8 scale factor = 0.379999390000 - sr6 scale factor = 1.080341830000 - sr8 scale factor = 1.000000000000 - vdW contrib = -0.000018066319 - - - - - Total DFT energy = -56.577787843440 - One electron energy = -99.740848434884 - Coulomb energy = 39.218118542645 - Exchange-Corr. energy = -8.032555791810 + Total DFT energy = -56.577787844663 + One electron energy = -99.740932682552 + Coulomb energy = 39.218212675119 + Exchange-Corr. energy = -8.032565677841 Nuclear repulsion energy = 11.977515906929 - Numeric. integr. density = 10.000000214451 + Dispersion correction = -0.000018066319 + + Numeric. integr. density = 10.000000214379 + + Total iterative time = 2.3s - Total iterative time = 1.6s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 e 2.0 2.0 - - + + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.439826D+01 Symmetry=a1 - MO Center= -4.8D-21, -4.4D-21, -1.1D-01, r^2= 2.0D-02 + MO Center= 3.3D-18, -1.1D-18, -1.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.622096 1 N s 1 0.449990 1 N s - - Vector 2 Occ=2.000000D+00 E=-9.069173D-01 Symmetry=a1 - MO Center= 1.8D-16, 8.7D-19, 8.3D-02, r^2= 6.9D-01 + + Vector 2 Occ=2.000000D+00 E=-9.069158D-01 Symmetry=a1 + MO Center= -1.2D-16, -4.5D-16, 8.3D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.478282 1 N s 3 0.250582 1 N s + 4 0.478281 1 N s 3 0.250582 1 N s 2 -0.206964 1 N s - - Vector 3 Occ=2.000000D+00 E=-4.968780D-01 Symmetry=e - MO Center= -1.4D-01, 1.2D-01, 5.5D-02, r^2= 9.6D-01 + + Vector 3 Occ=2.000000D+00 E=-4.968770D-01 Symmetry=e + MO Center= -1.1D-01, -1.5D-01, 5.5D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.345748 1 N px 9 0.247296 1 N px - 44 -0.230527 3 H s 43 -0.168388 3 H s - 38 0.163623 2 H s - - Vector 4 Occ=2.000000D+00 E=-4.968780D-01 Symmetry=e - MO Center= 1.4D-01, -1.2D-01, 5.5D-02, r^2= 9.6D-01 + 7 0.263049 1 N py 6 -0.224535 1 N px + 50 -0.214117 4 H s 44 0.195440 3 H s + 10 0.188146 1 N py 9 -0.160599 1 N px + 49 -0.156401 4 H s + + Vector 4 Occ=2.000000D+00 E=-4.968770D-01 Symmetry=e + MO Center= 1.1D-01, 1.5D-01, 5.5D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.345748 1 N py 10 0.247296 1 N py - 50 -0.227563 4 H s 38 0.171722 2 H s - 49 -0.166222 4 H s - - Vector 5 Occ=2.000000D+00 E=-3.007225D-01 Symmetry=a1 - MO Center= 2.2D-18, 1.4D-18, -2.6D-01, r^2= 9.2D-01 + 6 0.263049 1 N px 38 0.236458 2 H s + 7 0.224535 1 N py 9 0.188146 1 N px + 37 0.172719 2 H s 10 0.160599 1 N py + + Vector 5 Occ=2.000000D+00 E=-3.007217D-01 Symmetry=a1 + MO Center= -8.7D-17, 2.6D-18, -2.6D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.400461 1 N pz 14 0.347923 1 N pz - 11 0.322014 1 N pz 4 -0.151392 1 N s - - Vector 6 Occ=0.000000D+00 E= 4.610769D-02 Symmetry=a1 - MO Center= -1.5D-16, 3.1D-16, 4.6D-01, r^2= 4.7D+00 + 8 0.400462 1 N pz 14 0.347925 1 N pz + 11 0.322014 1 N pz 4 -0.151390 1 N s + + Vector 6 Occ=0.000000D+00 E= 4.610804D-02 Symmetry=a1 + MO Center= -2.0D-15, 1.5D-15, 4.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.321906 1 N s 39 -1.061077 2 H s - 45 -1.061077 3 H s 51 -1.061077 4 H s - 4 0.528705 1 N s 14 0.445987 1 N pz + 5 2.321910 1 N s 39 -1.061078 2 H s + 45 -1.061078 3 H s 51 -1.061078 4 H s + 4 0.528706 1 N s 14 0.445986 1 N pz 21 -0.233552 1 N dxx 24 -0.233552 1 N dyy 26 -0.215096 1 N dzz - - Vector 7 Occ=0.000000D+00 E= 1.302434D-01 Symmetry=e - MO Center= 4.1D-01, 6.0D-01, 4.8D-01, r^2= 4.4D+00 + + Vector 7 Occ=0.000000D+00 E= 1.302438D-01 Symmetry=e + MO Center= -7.2D-01, -8.1D-02, 4.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.276495 2 H s 45 -1.323095 3 H s - 51 -0.953400 4 H s 12 -0.783351 1 N px - 13 -0.649050 1 N py 6 -0.190668 1 N px - 38 -0.180322 2 H s 7 -0.157979 1 N py - - Vector 8 Occ=0.000000D+00 E= 1.302434D-01 Symmetry=e - MO Center= -4.1D-01, -6.0D-01, 4.8D-01, r^2= 4.4D+00 + 45 2.246535 3 H s 51 -1.491783 4 H s + 12 0.916472 1 N px 39 -0.754752 2 H s + 13 -0.441572 1 N py 6 0.223069 1 N px + 44 -0.177949 3 H s + + Vector 8 Occ=0.000000D+00 E= 1.302438D-01 Symmetry=e + MO Center= 7.2D-01, 8.1D-02, 4.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.078224 4 H s 45 -1.864780 3 H s - 13 0.783351 1 N py 12 -0.649050 1 N px - 39 -0.213444 2 H s 7 0.190668 1 N py - 50 -0.164617 4 H s 6 -0.157979 1 N px - - Vector 9 Occ=0.000000D+00 E= 3.224221D-01 Symmetry=e - MO Center= -2.3D-01, 2.3D-02, -2.7D-01, r^2= 2.8D+00 + 39 2.158319 2 H s 51 -1.732794 4 H s + 13 -0.916472 1 N py 12 -0.441572 1 N px + 45 -0.425525 3 H s 7 -0.223069 1 N py + 38 -0.170962 2 H s + + Vector 9 Occ=0.000000D+00 E= 3.224225D-01 Symmetry=e + MO Center= -1.2D-01, -2.0D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.630741 1 N py 38 -1.366987 2 H s - 50 1.243687 4 H s 12 0.583138 1 N px - 25 0.267401 1 N dyz 22 0.225907 1 N dxy - - Vector 10 Occ=0.000000D+00 E= 3.224221D-01 Symmetry=e - MO Center= 2.3D-01, -2.3D-02, -2.7D-01, r^2= 2.8D+00 + 38 -1.500804 2 H s 12 1.366066 1 N px + 13 1.064532 1 N py 44 0.911644 3 H s + 50 0.589160 4 H s 22 0.248022 1 N dxy + 23 0.224002 1 N dxz 25 0.174557 1 N dyz + + Vector 10 Occ=0.000000D+00 E= 3.224225D-01 Symmetry=e + MO Center= 1.2D-01, 2.0D-01, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.630741 1 N px 44 1.507274 3 H s - 50 -0.860418 4 H s 38 -0.646856 2 H s - 13 -0.583138 1 N py 23 0.267401 1 N dxz - - Vector 11 Occ=0.000000D+00 E= 3.552780D-01 Symmetry=a1 - MO Center= 2.7D-15, 7.9D-15, -4.8D-01, r^2= 2.9D+00 + 50 1.392828 4 H s 13 1.366066 1 N py + 44 -1.206641 3 H s 12 -1.064532 1 N px + 25 0.224002 1 N dyz 38 -0.186186 2 H s + 23 -0.174557 1 N dxz + + Vector 11 Occ=0.000000D+00 E= 3.552786D-01 Symmetry=a1 + MO Center= 3.9D-15, -5.4D-15, -4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.410016 1 N pz 11 -1.025360 1 N pz - 3 0.564301 1 N s 5 -0.444569 1 N s - 4 -0.367858 1 N s 21 0.367666 1 N dxx - 24 0.367666 1 N dyy 26 0.339251 1 N dzz - 38 -0.304955 2 H s 44 -0.304955 3 H s - - Vector 12 Occ=0.000000D+00 E= 4.655633D-01 Symmetry=a1 - MO Center= -9.1D-16, -3.2D-15, 4.8D-01, r^2= 3.8D+00 + 14 1.410018 1 N pz 11 -1.025361 1 N pz + 3 0.564299 1 N s 5 -0.444559 1 N s + 4 -0.367856 1 N s 21 0.367664 1 N dxx + 24 0.367664 1 N dyy 26 0.339249 1 N dzz + 38 -0.304956 2 H s 44 -0.304956 3 H s + + Vector 12 Occ=0.000000D+00 E= 4.655640D-01 Symmetry=a1 + MO Center= -5.8D-15, -5.4D-15, 4.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.373069 1 N s 3 -1.511810 1 N s + 5 5.373070 1 N s 3 -1.511811 1 N s 39 -1.466028 2 H s 45 -1.466028 3 H s - 51 -1.466028 4 H s 14 1.005104 1 N pz - 21 -1.008222 1 N dxx 24 -1.008222 1 N dyy - 26 -0.997698 1 N dzz 11 -0.714356 1 N pz - - Vector 13 Occ=0.000000D+00 E= 5.175605D-01 Symmetry=a1 - MO Center= 1.8D-15, 7.0D-15, 3.2D-01, r^2= 2.4D+00 + 51 -1.466028 4 H s 14 1.005103 1 N pz + 21 -1.008224 1 N dxx 24 -1.008224 1 N dyy + 26 -0.997699 1 N dzz 11 -0.714356 1 N pz + + Vector 13 Occ=0.000000D+00 E= 5.175609D-01 Symmetry=a1 + MO Center= 2.6D-15, -9.9D-15, 3.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.114492 1 N s 38 -1.442754 2 H s + 5 5.114494 1 N s 38 -1.442754 2 H s 44 -1.442754 3 H s 50 -1.442754 4 H s - 4 1.086424 1 N s 14 1.044153 1 N pz + 4 1.086424 1 N s 14 1.044151 1 N pz 3 -0.849094 1 N s 39 -0.620957 2 H s 45 -0.620957 3 H s 51 -0.620957 4 H s - - Vector 14 Occ=0.000000D+00 E= 5.347116D-01 Symmetry=e - MO Center= -1.2D-01, -3.4D-01, 1.8D-01, r^2= 3.4D+00 + + Vector 14 Occ=0.000000D+00 E= 5.347122D-01 Symmetry=e + MO Center= 2.3D-01, 2.8D-01, 1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 2.326822 4 H s 45 -1.802580 3 H s - 13 1.787250 1 N py 10 -1.395414 1 N py - 12 -1.142932 1 N px 50 -0.932541 4 H s - 9 0.892357 1 N px 44 0.722436 3 H s - 39 -0.524242 2 H s 7 -0.247637 1 N py - - Vector 15 Occ=0.000000D+00 E= 5.347116D-01 Symmetry=e - MO Center= 1.2D-01, 3.4D-01, 1.8D-01, r^2= 3.4D+00 + 39 2.437164 2 H s 12 -1.582500 1 N px + 13 -1.412887 1 N py 45 -1.338097 3 H s + 9 1.235555 1 N px 10 1.103127 1 N py + 51 -1.099067 4 H s 38 -0.976764 2 H s + 44 0.536281 3 H s 50 0.440483 4 H s + + Vector 15 Occ=0.000000D+00 E= 5.347122D-01 Symmetry=e + MO Center= -2.3D-01, -2.8D-01, 1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 2.384112 2 H s 12 -1.787250 1 N px - 45 -1.646063 3 H s 9 1.395414 1 N px - 13 -1.142932 1 N py 38 -0.955502 2 H s - 10 0.892357 1 N py 51 -0.738049 4 H s - 44 0.659707 3 H s 50 0.295794 4 H s - + 51 -2.179648 4 H s 45 2.041644 3 H s + 13 -1.582500 1 N py 12 1.412887 1 N px + 10 1.235555 1 N py 9 -1.103127 1 N px + 50 0.873557 4 H s 44 -0.818248 3 H s + 7 0.219267 1 N py 6 -0.195766 1 N px + center of mass -------------- @@ -5354,36 +5382,36 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 6.014242793971 0.000000000000 0.000000000000 0.000000000000 6.014242793971 0.000000000000 0.000000000000 0.000000000000 9.462566422454 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.673702 0.336851 0.336851 0.000000 - - 2 2 0 0 -4.615589 -4.655069 -4.655069 4.694548 + 1 0 0 1 0.673708 0.336854 0.336854 0.000000 + + 2 2 0 0 -4.615597 -4.655073 -4.655073 4.694548 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.615589 -4.655069 -4.655069 4.694548 + 2 0 2 0 -4.615597 -4.655073 -4.655073 4.694548 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -6.846961 -3.965231 -3.965231 1.083501 - + 2 0 0 2 -6.846962 -3.965231 -3.965231 1.083501 + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + charge = 0.00 wavefunction = closed shell @@ -5398,26 +5426,26 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 atom coordinates gradient x y z x y z - 1 N 0.000000 0.000000 -0.215490 0.000000 0.000000 -0.001895 - 2 H 1.250939 1.250939 0.502809 0.000258 0.000258 0.000630 - 3 H -1.708815 0.457876 0.502809 -0.000353 0.000094 0.000630 - 4 H 0.457876 -1.708815 0.502809 0.000094 -0.000353 0.000630 - + 1 N 0.000000 0.000000 -0.215490 0.000000 0.000000 -0.001896 + 2 H 1.250939 1.250939 0.502809 0.000258 0.000258 0.000631 + 3 H -1.708815 0.457876 0.502809 -0.000353 0.000095 0.000631 + 4 H 0.457876 -1.708815 0.502809 0.000095 -0.000353 0.000631 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.33 | + | CPU | 0.00 | 0.45 | ---------------------------------------- - | WALL | 0.00 | 0.33 | + | WALL | 0.00 | 0.45 | ---------------------------------------- - Task times cpu: 2.2s wall: 2.7s - - + Task times cpu: 3.1s wall: 3.4s + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -5428,35 +5456,35 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 7 + cluster 1: 1 2 3 + cluster 2: 4 5 6 7 Connecting clusters 1 2 via atoms 2 4 r = 1.99 autoz: regenerating connections with new bonds Looking for out-of-plane bends - - + + Geometry "geometry" -> " " --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.07478265 1.57490848 0.00004430 - 2 H 1.0000 -0.00626427 0.59669880 0.00075864 - 3 H 1.0000 0.84592226 1.87245777 -0.00200952 - 4 N 7.0000 -0.00461194 -1.39357523 -0.00024054 - 5 H 1.0000 -0.09842187 -1.76789796 -0.94136081 - 6 H 1.0000 0.74885031 -1.90972322 0.44794514 - 7 H 1.0000 -0.85954165 -1.63577660 0.49599592 - + 1 O 8.0000 0.07478265 -1.57490848 0.00004430 + 2 H 1.0000 0.00626427 -0.59669880 0.00075864 + 3 H 1.0000 -0.84592226 -1.87245777 -0.00200952 + 4 N 7.0000 0.00461194 1.39357523 -0.00024054 + 5 H 1.0000 0.09842187 1.76789796 -0.94136081 + 6 H 1.0000 -0.74885031 1.90972322 0.44794514 + 7 H 1.0000 0.85954165 1.63577660 0.49599592 + Atomic Mass ----------- - + O 15.994910 H 1.007825 N 14.003070 - + Effective nuclear repulsion energy (a.u.) 38.5635771345 @@ -5465,14 +5493,14 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.98061 @@ -5499,20 +5527,20 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 22 Torsion 1 2 5 4 -169.71400 23 Torsion 1 2 6 4 172.83573 24 Torsion 1 2 7 4 175.54149 - - + + XYZ format geometry ------------------- 7 geometry - O -0.07478265 1.57490848 0.00004430 - H -0.00626427 0.59669880 0.00075864 - H 0.84592226 1.87245777 -0.00200952 - N -0.00461194 -1.39357523 -0.00024054 - H -0.09842187 -1.76789796 -0.94136081 - H 0.74885031 -1.90972322 0.44794514 - H -0.85954165 -1.63577660 0.49599592 - + O 0.07478265 -1.57490848 0.00004430 + H 0.00626427 -0.59669880 0.00075864 + H -0.84592226 -1.87245777 -0.00200952 + N 0.00461194 1.39357523 -0.00024054 + H 0.09842187 1.76789796 -0.94136081 + H -0.74885031 1.90972322 0.44794514 + H 0.85954165 1.63577660 0.49599592 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -5544,17 +5572,30 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 - + NWChem DFT Module ----------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O def2-tzvp 11 36 5s3p2d1f + H def2-tzvp 4 6 3s1p + N def2-tzvp 11 36 5s3p2d1f + + int_init: cando_txs set to always be F Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -5573,7 +5614,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- CAM-S12h Method XC Functional @@ -5581,14 +5622,14 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 CAM-S12h(GGA-part) Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Range-Separation Parameters --------------------------- Alpha : 0.25 Beta : 0.11 Gamma : 0.49 Short-Range HF : F - + Grid Information ---------------- Grid used for XC integration: fine @@ -5602,7 +5643,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 Grid pruning is: on Number of quadrature shells: 440 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5617,7 +5658,7 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 dE on: start N/A start dE off: 2 iters N/A 99 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -5632,23 +5673,22 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 nmo= 102nmo_file= 54 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was - specified, or linear dependence has changed, + Either an incorrect movecs file was specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : (CAM-)S12g/(CAM-)S12h gradients/frequencies - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -131.59490507 - + Non-variational initial energy ------------------------------ @@ -5657,13 +5697,13 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 2-e energy = 84.125714 HOMO = -0.390060 LUMO = 0.044432 - - Time after variat. SCF: 93.7 - Time prior to 1st pass: 93.7 - Grid_pts file = ./dft_s12gh.gridpts.0 + Time after variat. SCF: 142.3 + Time prior to 1st pass: 142.3 + + Grid_pts file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dft_s12gh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 2292764 + Max. records in memory = 25 Max. recs in file = 38706 Memory utilization after 1st SCF pass: @@ -5672,290 +5712,281 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d=80,ls=0.0,diis 1 -132.9772652764 -1.72D+02 7.10D-03 8.53D-01 96.0 + d=80,ls=0.0,diis 1 -132.9782917953 -1.72D+02 7.10D-03 8.53D-01 145.7 + d=80,ls=0.0,diis 2 -132.9947051488 -1.64D-02 3.13D-03 4.29D-01 149.0 + d= 0,ls=0.0,diis 3 -133.0027264930 -8.02D-03 2.86D-03 2.94D-01 152.4 + d= 0,ls=0.0,diis 4 -133.0370964268 -3.44D-02 1.67D-04 1.12D-03 155.7 + d= 0,ls=0.0,diis 5 -133.0371810705 -8.46D-05 5.17D-05 2.10D-04 159.1 Resetting Diis - d=80,ls=0.0,diis 2 -132.9936786298 -1.64D-02 3.13D-03 4.29D-01 98.1 - d= 0,ls=0.0,diis 3 -133.0016999741 -8.02D-03 3.88D-03 2.94D-01 100.3 - d= 0,ls=0.0,diis 4 -133.0226768078 -2.10D-02 1.86D-03 1.60D-01 102.5 - d= 0,ls=0.0,diis 5 -133.0341314207 -1.15D-02 5.36D-04 2.54D-02 104.7 - d= 0,ls=0.0,diis 6 -133.0361489246 -2.02D-03 8.39D-05 2.78D-04 107.0 - d= 0,ls=0.0,diis 7 -133.0361691605 -2.02D-05 2.79D-05 5.70D-05 109.3 - d= 0,ls=0.0,diis 8 -133.0361746966 -5.54D-06 3.67D-06 2.35D-07 111.6 - d= 0,ls=0.0,diis 9 -133.0361747262 -2.95D-08 9.06D-07 1.04D-08 113.8 + d= 0,ls=0.0,diis 6 -133.0372011546 -2.01D-05 6.16D-06 7.43D-07 162.4 + d= 0,ls=0.0,diis 7 -133.0372012423 -8.77D-08 1.78D-06 3.17D-08 165.8 - s6 scale factor = 1.000000000000 - s8 scale factor = 0.379999390000 - sr6 scale factor = 1.080341830000 - sr8 scale factor = 1.000000000000 - vdW contrib = -0.001026519311 - - - - - Total DFT energy = -133.037201245482 - One electron energy = -257.779241842774 - Coulomb energy = 103.531933847738 - Exchange-Corr. energy = -17.352443865649 + Total DFT energy = -133.037201242274 + One electron energy = -257.779150238171 + Coulomb energy = 103.531828514668 + Exchange-Corr. energy = -17.352430133975 Nuclear repulsion energy = 38.563577134515 - Numeric. integr. density = 19.999999822321 + Dispersion correction = -0.001026519311 + + Numeric. integr. density = 19.999999820171 + + Total iterative time = 23.5s - Total iterative time = 20.1s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.920587D+01 - MO Center= -7.5D-02, 1.6D+00, 4.4D-05, r^2= 1.5D-02 + + Vector 1 Occ=2.000000D+00 E=-1.920592D+01 + MO Center= 7.5D-02, -1.6D+00, 4.4D-05, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.635835 1 O s 1 0.436595 1 O s - + Vector 2 Occ=2.000000D+00 E=-1.442946D+01 - MO Center= -4.6D-03, -1.4D+00, -2.4D-04, r^2= 2.0D-02 + MO Center= 4.6D-03, 1.4D+00, -2.4D-04, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.622095 4 N s 49 0.449998 4 N s - - Vector 3 Occ=2.000000D+00 E=-1.024718D+00 - MO Center= 9.0D-02, 1.5D+00, -1.7D-04, r^2= 5.2D-01 + + Vector 3 Occ=2.000000D+00 E=-1.024733D+00 + MO Center= -9.0D-02, -1.5D+00, -1.7D-04, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.500776 1 O s 3 0.284260 1 O s - 2 -0.224023 1 O s 5 0.158154 1 O s - - Vector 4 Occ=2.000000D+00 E=-9.321624D-01 - MO Center= -3.6D-02, -1.6D+00, 2.7D-04, r^2= 7.2D-01 + 4 0.500779 1 O s 3 0.284266 1 O s + 2 -0.224025 1 O s 5 0.158152 1 O s + + Vector 4 Occ=2.000000D+00 E=-9.321623D-01 + MO Center= 3.6D-02, 1.6D+00, 2.7D-04, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.473229 4 N s 51 0.257480 4 N s - 50 -0.207506 4 N s - - Vector 5 Occ=2.000000D+00 E=-5.276369D-01 - MO Center= 7.2D-02, 4.3D-01, 5.7D-02, r^2= 2.8D+00 + 52 0.473230 4 N s 51 0.257481 4 N s + 50 -0.207507 4 N s + + Vector 5 Occ=2.000000D+00 E=-5.276444D-01 + MO Center= -7.2D-02, -4.4D-01, 5.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.252026 1 O py 10 0.190791 1 O py - 54 0.185924 4 N px 6 0.172295 1 O px - 44 0.155272 3 H s - - Vector 6 Occ=2.000000D+00 E=-5.215937D-01 - MO Center= -9.4D-03, -1.5D+00, -1.8D-01, r^2= 1.0D+00 + 7 0.252142 1 O py 10 0.190878 1 O py + 54 0.185747 4 N px 6 0.172373 1 O px + 44 -0.155336 3 H s + + Vector 6 Occ=2.000000D+00 E=-5.215932D-01 + MO Center= 9.2D-03, 1.5D+00, -1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 0.343584 4 N pz 59 0.250979 4 N pz - 86 -0.230952 5 H s 85 -0.171499 5 H s - - Vector 7 Occ=2.000000D+00 E=-5.186630D-01 - MO Center= -2.5D-02, -6.2D-01, 1.2D-01, r^2= 2.8D+00 + 56 0.343561 4 N pz 59 0.250962 4 N pz + 86 -0.230941 5 H s 85 -0.171492 5 H s + + Vector 7 Occ=2.000000D+00 E=-5.186660D-01 + MO Center= 2.6D-02, 6.3D-01, 1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 54 0.284947 4 N px 57 0.208875 4 N px - 98 -0.183446 7 H s 7 -0.175360 1 O py - - Vector 8 Occ=2.000000D+00 E=-3.947353D-01 - MO Center= -1.0D-01, 1.3D+00, 1.4D-04, r^2= 1.5D+00 + 54 0.285044 4 N px 57 0.208946 4 N px + 98 0.183554 7 H s 7 -0.175193 1 O py + + Vector 8 Occ=2.000000D+00 E=-3.947504D-01 + MO Center= 1.0D-01, -1.3D+00, 1.4D-04, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.328498 1 O px 9 0.249161 1 O px - 7 -0.196133 1 O py 5 -0.193645 1 O s - 12 0.187263 1 O px 4 -0.157060 1 O s - - Vector 9 Occ=2.000000D+00 E=-3.295008D-01 - MO Center= -3.6D-03, -8.6D-01, -5.6D-04, r^2= 1.9D+00 + 6 0.328508 1 O px 9 0.249168 1 O px + 7 -0.196153 1 O py 5 0.193642 1 O s + 12 0.187262 1 O px 4 0.157054 1 O s + + Vector 9 Occ=2.000000D+00 E=-3.295023D-01 + MO Center= 3.6D-03, 8.6D-01, -5.6D-04, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 0.369672 4 N py 61 0.321739 4 N py - 58 0.311733 4 N py 7 0.161751 1 O py - 53 0.157235 4 N s - - Vector 10 Occ=2.000000D+00 E=-3.102622D-01 - MO Center= -5.0D-02, 1.6D+00, 8.3D-05, r^2= 6.9D-01 + 55 0.369683 4 N py 61 0.321746 4 N py + 58 0.311742 4 N py 7 0.161732 1 O py + 53 -0.157243 4 N s + + Vector 10 Occ=2.000000D+00 E=-3.102792D-01 + MO Center= 5.0D-02, -1.6D+00, 8.3D-05, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.468069 1 O pz 11 0.374171 1 O pz - 14 0.346209 1 O pz - - Vector 11 Occ=0.000000D+00 E= 2.665155D-02 - MO Center= 2.4D-02, -1.7D+00, 6.4D-03, r^2= 5.4D+00 + 8 0.468075 1 O pz 11 0.374175 1 O pz + 14 0.346199 1 O pz + + Vector 11 Occ=0.000000D+00 E= 2.665216D-02 + MO Center= -2.4D-02, 1.7D+00, 6.4D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.199117 4 N s 93 -1.008508 6 H s - 87 -0.954100 5 H s 99 -0.919933 7 H s - 52 0.561618 4 N s 5 0.417518 1 O s - 39 -0.313691 2 H s 61 -0.295487 4 N py - 45 -0.291174 3 H s 69 -0.232630 4 N dxx - - Vector 12 Occ=0.000000D+00 E= 8.701489D-02 - MO Center= 1.0D+00, 1.6D+00, -2.1D-02, r^2= 4.5D+00 + 53 2.199105 4 N s 93 -1.008524 6 H s + 87 -0.954092 5 H s 99 -0.919907 7 H s + 52 0.561616 4 N s 5 0.417534 1 O s + 39 -0.313692 2 H s 61 0.295486 4 N py + 45 -0.291202 3 H s 69 -0.232630 4 N dxx + + Vector 12 Occ=0.000000D+00 E= 8.701093D-02 + MO Center= -1.0D+00, -1.6D+00, -2.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.612267 3 H s 5 -1.118566 1 O s - 53 0.735318 4 N s 12 -0.457464 1 O px - 4 -0.438979 1 O s 87 -0.412209 5 H s - 99 -0.364480 7 H s 93 -0.241863 6 H s - 21 0.176605 1 O dxx 6 -0.169613 1 O px - - Vector 13 Occ=0.000000D+00 E= 1.130899D-01 - MO Center= 6.0D-01, -2.1D+00, 7.4D-02, r^2= 4.4D+00 + 45 1.612264 3 H s 5 -1.118535 1 O s + 53 0.735355 4 N s 12 0.457461 1 O px + 4 -0.438971 1 O s 87 -0.412206 5 H s + 99 -0.364468 7 H s 93 -0.241918 6 H s + 21 0.176600 1 O dxx 6 0.169616 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.130903D-01 + MO Center= -6.0D-01, 2.1D+00, 7.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 2.193437 6 H s 87 -1.458979 5 H s - 60 -0.772508 4 N px 99 -0.708687 7 H s - 62 -0.642935 4 N pz 54 -0.190278 4 N px - 61 0.167011 4 N py 56 -0.159478 4 N pz - - Vector 14 Occ=0.000000D+00 E= 1.155778D-01 - MO Center= -8.2D-01, -1.8D+00, -5.5D-02, r^2= 4.3D+00 + 93 2.193411 6 H s 87 -1.459034 5 H s + 60 0.772494 4 N px 99 -0.708654 7 H s + 62 -0.642952 4 N pz 54 0.190275 4 N px + 61 -0.167004 4 N py 56 -0.159483 4 N pz + + Vector 14 Occ=0.000000D+00 E= 1.155792D-01 + MO Center= 8.2D-01, 1.8D+00, -5.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 2.108792 7 H s 87 -1.666509 5 H s - 62 -0.777101 4 N pz 60 0.628057 4 N px - 93 -0.421609 6 H s 56 -0.194360 4 N pz - 54 0.157888 4 N px - - Vector 15 Occ=0.000000D+00 E= 2.220552D-01 - MO Center= 2.4D-02, 5.5D-01, -3.2D-03, r^2= 4.4D+00 + 99 2.108819 7 H s 87 -1.666465 5 H s + 62 -0.777085 4 N pz 60 -0.628074 4 N px + 93 -0.421650 6 H s 56 -0.194356 4 N pz + 54 -0.157893 4 N px + + Vector 15 Occ=0.000000D+00 E= 2.220537D-01 + MO Center= -2.4D-02, -5.5D-01, -3.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 3.049509 2 H s 45 -1.404822 3 H s - 5 -0.857532 1 O s 13 0.844002 1 O py - 61 -0.577294 4 N py 99 -0.481547 7 H s - 87 -0.391728 5 H s 4 -0.281482 1 O s - 93 -0.281386 6 H s 12 0.219190 1 O px - - Vector 16 Occ=0.000000D+00 E= 2.849107D-01 - MO Center= 5.4D-02, -9.2D-01, -1.1D-01, r^2= 3.3D+00 + 39 3.049501 2 H s 45 -1.404791 3 H s + 5 -0.857538 1 O s 13 -0.844001 1 O py + 61 0.577300 4 N py 99 -0.481551 7 H s + 87 -0.391730 5 H s 4 -0.281486 1 O s + 93 -0.281389 6 H s 12 -0.219183 1 O px + + Vector 16 Occ=0.000000D+00 E= 2.849120D-01 + MO Center= -5.4D-02, 9.2D-01, -1.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.526725 4 N px 92 -1.304516 6 H s - 98 0.932447 7 H s 44 -0.462373 3 H s - 12 0.432981 1 O px 39 0.430471 2 H s - 62 0.426653 4 N pz 86 0.421509 5 H s - 70 -0.215864 4 N dxy 71 0.203026 4 N dxz - - Vector 17 Occ=0.000000D+00 E= 2.888969D-01 - MO Center= 1.5D-01, -1.1D+00, 1.3D-01, r^2= 3.1D+00 + 60 1.526727 4 N px 92 1.304513 6 H s + 98 -0.932455 7 H s 44 0.462390 3 H s + 12 0.432989 1 O px 39 -0.430429 2 H s + 62 -0.426619 4 N pz 86 -0.421478 5 H s + 70 0.215864 4 N dxy 71 0.203028 4 N dxz + + Vector 17 Occ=0.000000D+00 E= 2.888982D-01 + MO Center= -1.5D-01, 1.1D+00, 1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 1.588083 4 N pz 86 1.357482 5 H s - 98 -1.036313 7 H s 60 -0.438568 4 N px - 92 -0.320533 6 H s 11 -0.233667 1 O pz - 14 0.223171 1 O pz 73 -0.216167 4 N dyz - - Vector 18 Occ=0.000000D+00 E= 3.721994D-01 - MO Center= -1.0D-01, -1.7D+00, -1.1D-02, r^2= 3.5D+00 + 62 1.588086 4 N pz 86 1.357488 5 H s + 98 -1.036291 7 H s 60 0.438544 4 N px + 92 -0.320553 6 H s 11 -0.233675 1 O pz + 14 0.223187 1 O pz 73 0.216169 4 N dyz + + Vector 18 Occ=0.000000D+00 E= 3.722003D-01 + MO Center= 1.0D-01, 1.7D+00, -1.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 2.060238 4 N py 53 -1.179726 4 N s - 38 -1.072299 2 H s 92 0.992903 6 H s - 39 -0.953790 2 H s 86 0.801345 5 H s - 58 -0.783370 4 N py 5 0.707781 1 O s - 13 -0.626181 1 O py 98 0.626647 7 H s - - Vector 19 Occ=0.000000D+00 E= 3.976786D-01 - MO Center= -1.4D-01, 4.2D-01, 9.4D-03, r^2= 4.4D+00 + 61 2.060218 4 N py 53 1.179735 4 N s + 38 1.072323 2 H s 92 -0.992894 6 H s + 39 0.953753 2 H s 86 -0.801337 5 H s + 58 -0.783366 4 N py 5 -0.707759 1 O s + 13 -0.626205 1 O py 98 -0.626641 7 H s + + Vector 19 Occ=0.000000D+00 E= 3.976774D-01 + MO Center= 1.4D-01, -4.2D-01, 9.4D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.854160 4 N s 39 -2.083060 2 H s - 38 1.179381 2 H s 51 -0.878246 4 N s - 44 -0.848259 3 H s 5 0.835614 1 O s - 45 0.660421 3 H s 93 -0.630840 6 H s - 69 -0.592650 4 N dxx 74 -0.594863 4 N dzz - - Vector 20 Occ=0.000000D+00 E= 4.442610D-01 - MO Center= 5.6D-02, 4.1D-01, -2.4D-02, r^2= 7.1D+00 + 53 2.854016 4 N s 39 -2.083073 2 H s + 38 1.179356 2 H s 51 -0.878219 4 N s + 44 -0.848317 3 H s 5 0.835612 1 O s + 45 0.660462 3 H s 93 -0.630828 6 H s + 69 -0.592631 4 N dxx 74 -0.594845 4 N dzz + + Vector 20 Occ=0.000000D+00 E= 4.442566D-01 + MO Center= -5.6D-02, -4.1D-01, -2.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.002451 4 N s 44 1.198433 3 H s - 87 -1.041343 5 H s 99 -1.042611 7 H s - 51 -0.969948 4 N s 93 -0.913703 6 H s - 13 -0.904534 1 O py 61 -0.893867 4 N py - 69 -0.650427 4 N dxx 74 -0.651466 4 N dzz - - Vector 21 Occ=0.000000D+00 E= 4.595452D-01 - MO Center= -5.8D-01, 4.8D-01, -9.5D-03, r^2= 5.9D+00 + 53 4.002046 4 N s 44 1.198385 3 H s + 87 -1.041141 5 H s 99 -1.042338 7 H s + 51 -0.969799 4 N s 93 -0.913638 6 H s + 13 0.904713 1 O py 61 0.893729 4 N py + 69 -0.650328 4 N dxx 74 -0.651367 4 N dzz + + Vector 21 Occ=0.000000D+00 E= 4.595404D-01 + MO Center= 5.8D-01, -4.8D-01, -9.5D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.593834 4 N s 99 -1.003601 7 H s - 13 0.889704 1 O py 98 0.892196 7 H s - 12 -0.852737 1 O px 87 -0.777533 5 H s - 39 0.723607 2 H s 86 0.617112 5 H s - 51 -0.590340 4 N s 10 -0.566637 1 O py - - Vector 22 Occ=0.000000D+00 E= 4.729052D-01 - MO Center= -2.1D-02, 9.2D-01, 1.5D-02, r^2= 4.4D+00 + 53 1.594853 4 N s 99 -1.003787 7 H s + 13 -0.889495 1 O py 98 0.892238 7 H s + 12 0.852730 1 O px 87 -0.777770 5 H s + 39 0.723483 2 H s 86 0.617137 5 H s + 51 -0.590598 4 N s 10 0.566572 1 O py + + Vector 22 Occ=0.000000D+00 E= 4.728994D-01 + MO Center= 2.1D-02, -9.2D-01, 1.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.228219 1 O pz 11 -0.978162 1 O pz - 87 0.742155 5 H s 93 -0.654738 6 H s - 86 -0.635983 5 H s 59 -0.521618 4 N pz - 92 0.494466 6 H s 99 -0.280969 7 H s - 98 0.261033 7 H s 8 -0.243131 1 O pz - - Vector 23 Occ=0.000000D+00 E= 4.816331D-01 - MO Center= 5.5D-01, 6.7D-02, 8.3D-03, r^2= 5.1D+00 + 14 1.228257 1 O pz 11 -0.978180 1 O pz + 87 0.742091 5 H s 93 -0.654556 6 H s + 86 -0.635981 5 H s 59 -0.521531 4 N pz + 92 0.494396 6 H s 99 -0.280886 7 H s + 98 0.261024 7 H s 8 -0.243137 1 O pz + + Vector 23 Occ=0.000000D+00 E= 4.816311D-01 + MO Center= -5.5D-01, -6.7D-02, 8.3D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.869637 4 N s 93 -1.445442 6 H s - 44 -1.390134 3 H s 39 1.308543 2 H s - 38 -1.120498 2 H s 61 -1.068135 4 N py - 92 0.664594 6 H s 12 0.609651 1 O px - 58 0.602916 4 N py 87 -0.563784 5 H s - - Vector 24 Occ=0.000000D+00 E= 5.131072D-01 - MO Center= -3.8D-01, -1.4D+00, 1.8D-02, r^2= 4.1D+00 + 53 1.869800 4 N s 93 -1.445487 6 H s + 44 -1.390085 3 H s 39 1.308567 2 H s + 38 -1.120539 2 H s 61 1.068190 4 N py + 92 0.664607 6 H s 12 -0.609605 1 O px + 58 -0.602946 4 N py 87 -0.563763 5 H s + + Vector 24 Occ=0.000000D+00 E= 5.131077D-01 + MO Center= 3.8D-01, 1.4D+00, 1.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 2.333215 7 H s 87 -1.625727 5 H s - 62 -1.594878 4 N pz 60 1.445491 4 N px - 59 1.169350 4 N pz 57 -1.050625 4 N px - 98 -0.801635 7 H s 86 0.624813 5 H s - 93 -0.501863 6 H s 44 0.356356 3 H s - + 99 2.333265 7 H s 87 -1.625716 5 H s + 62 -1.594865 4 N pz 60 -1.445507 4 N px + 59 1.169352 4 N pz 57 1.050647 4 N px + 98 -0.801677 7 H s 86 0.624812 5 H s + 93 -0.501872 6 H s 44 0.356316 3 H s + center of mass -------------- - x = -0.03372255 y = 0.15154063 z = -0.00007119 + x = 0.03372255 y = -0.15154063 z = -0.00007119 moments of inertia (a.u.) ------------------ - 290.684534368250 0.000000000000 0.000000000000 + 290.684534368251 0.000000000000 0.000000000000 0.000000000000 12.365155545698 0.000000000000 0.000000000000 0.000000000000 293.455941489252 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -10.000000 -10.000000 20.000000 - - 1 1 0 0 0.542758 0.271379 0.271379 0.000000 - 1 0 1 0 -1.427126 -0.713563 -0.713563 0.000000 + + 1 1 0 0 -0.542762 -0.271381 -0.271381 0.000000 + 1 0 1 0 1.427158 0.713579 0.713579 0.000000 1 0 0 1 0.000740 0.000370 0.000370 0.000000 - - 2 2 0 0 -8.811147 -8.101246 -8.101246 7.391345 - 2 1 1 0 2.579494 -0.197459 -0.197459 2.974411 - 2 1 0 1 -0.003289 -0.001719 -0.001719 0.000149 - 2 0 2 0 -9.534051 -88.236147 -88.236147 166.938243 - 2 0 1 1 -0.008039 0.001275 0.001275 -0.010589 - 2 0 0 2 -10.210816 -7.485222 -7.485222 4.759629 - + + 2 2 0 0 -8.811022 -8.101183 -8.101183 7.391345 + 2 1 1 0 2.579590 -0.197410 -0.197410 2.974411 + 2 1 0 1 0.003291 0.001720 0.001720 -0.000149 + 2 0 2 0 -9.534180 -88.236211 -88.236211 166.938243 + 2 0 1 1 0.008038 -0.001275 -0.001275 0.010589 + 2 0 0 2 -10.210704 -7.485166 -7.485166 4.759629 + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + (CAM-)S12g/(CAM-)S12h gradients/frequencies - - + + charge = 0.00 wavefunction = closed shell @@ -5968,29 +5999,23 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 atom coordinates gradient x y z x y z - 1 O -0.141319 2.976145 0.000084 -0.013648 0.007844 -0.000017 - 2 H -0.011838 1.127597 0.001434 0.001049 -0.010307 0.000046 - 3 H 1.598561 3.538432 -0.003797 0.012251 0.002975 -0.000015 - 4 N -0.008715 -2.633475 -0.000455 0.001700 0.007494 -0.000212 - 5 H -0.185990 -3.340843 -1.778914 -0.000633 -0.002594 -0.005351 - 6 H 1.415122 -3.608854 0.846494 0.004418 -0.003743 0.002642 - 7 H -1.624298 -3.091170 0.937296 -0.005150 -0.001653 0.002906 - + 1 O 0.141319 -2.976145 0.000084 0.013645 -0.007846 -0.000017 + 2 H 0.011838 -1.127597 0.001434 -0.001050 0.010306 0.000046 + 3 H -1.598561 -3.538432 -0.003797 -0.012247 -0.002973 -0.000015 + 4 N 0.008715 2.633475 -0.000455 -0.001703 -0.007492 -0.000212 + 5 H 0.185990 3.340843 -1.778914 0.000634 0.002594 -0.005351 + 6 H -1.415122 3.608854 0.846494 -0.004417 0.003742 0.002641 + 7 H 1.624298 3.091170 0.937296 0.005151 0.001653 0.002907 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 6.25 | + | CPU | 0.00 | 9.27 | ---------------------------------------- - | WALL | 0.00 | 6.25 | + | WALL | 0.01 | 9.33 | ---------------------------------------- - Task times cpu: 27.8s wall: 28.9s - - - NWChem Input Module - ------------------- - - + Task times cpu: 35.1s wall: 35.8s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -6001,12 +6026,11 @@ The Zero-Point Energy (Kcal/mol) = 21.82496495 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3281 3281 6.23e+05 2.94e+04 1.82e+05 724 0 0 -number of processes/call 1.12e+00 1.58e+00 1.27e+00 1.51e+00 0.00e+00 -bytes total: 5.59e+08 5.85e+07 3.23e+08 3.68e+06 0.00e+00 0.00e+00 -bytes remote: 2.67e+08 1.35e+07 1.95e+08 -6.10e+05 0.00e+00 0.00e+00 +calls: 3253 3253 6.00e+05 2.91e+04 1.79e+05 724 0 5592 +number of processes/call 1.11e+00 1.59e+00 1.28e+00 1.51e+00 0.00e+00 +bytes total: 5.32e+08 5.11e+07 3.12e+08 3.68e+06 0.00e+00 4.47e+04 +bytes remote: 2.56e+08 1.23e+07 1.91e+08 -6.10e+05 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 2032128 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -6020,13 +6044,20 @@ MA usage statistics: maximum total bytes 2493904 113993360 maximum total K-bytes 2494 113994 maximum total M-bytes 3 114 - - + + + NWChem Input Module + ------------------- + + + + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -6034,22 +6065,24 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS & CONTRIBUTORS ---------------------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, - J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, - M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, - R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, - L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z.Zhang. - Total times cpu: 121.1s wall: 135.6s + Total times cpu: 177.0s wall: 185.8s diff --git a/QA/tests/dielsalder/dielsalder.out b/QA/tests/dielsalder/dielsalder.out index ac93b398da..bfd5052d33 100644 --- a/QA/tests/dielsalder/dielsalder.out +++ b/QA/tests/dielsalder/dielsalder.out @@ -1,3 +1,4 @@ +All connections between all procs tested: SUCCESS argument 1 = dielsalder.nw @@ -68,7 +69,7 @@ task scf saddle # go for the TS - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ @@ -76,7 +77,7 @@ task scf saddle # go for the TS Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -101,29 +102,31 @@ task scf saddle # go for the TS Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Mon Oct 25 15:34:07 2010 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 24 14:33:24 2013 - compiled = Mon_Oct_25_14:31:37_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = dielsalder.nw - prefix = dielsalder. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.db - status = startup - nproc = 4 - time left = -1s + compiled = Tue_Sep_24_14:15:10_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 + nwchem branch = Development + nwchem revision = 24582 + ga revision = 10418 + input = dielsalder.nw + prefix = dielsalder. + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.db + status = startup + nproc = 4 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -131,8 +134,8 @@ task scf saddle # go for the TS Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir @@ -161,23 +164,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.51736776 -1.27307394 0.66145412 - 2 C 6.0000 0.51736776 -1.27307394 -0.66145412 - 3 C 6.0000 -0.32721991 -0.08740284 1.13282212 - 4 C 6.0000 -0.32721991 -0.08740284 -1.13282212 - 5 C 6.0000 -1.38763410 -0.03891873 0.00000000 - 6 C 6.0000 0.51579187 1.18907994 0.78501047 - 7 C 6.0000 0.51579187 1.18907994 -0.78501047 - 8 H 1.0000 -0.68715068 -0.12954641 -2.14778696 - 9 H 1.0000 -0.68715068 -0.12954641 2.14778696 - 10 H 1.0000 -1.96557378 0.87756377 0.00000000 - 11 H 1.0000 1.51406292 1.12990977 -1.19517710 - 12 H 1.0000 1.51406292 1.12990977 1.19517710 - 13 H 1.0000 1.06785483 -1.92154068 -1.31030500 - 14 H 1.0000 1.06785483 -1.92154068 1.31030500 - 15 H 1.0000 -2.03743015 -0.90298264 0.00000000 - 16 H 1.0000 0.03399885 2.07902398 1.17132500 - 17 H 1.0000 0.03399885 2.07902398 -1.17132500 + 1 C 6.0000 -0.51736776 1.27307394 0.66145412 + 2 C 6.0000 -0.51736776 1.27307394 -0.66145412 + 3 C 6.0000 0.32721991 0.08740284 1.13282212 + 4 C 6.0000 0.32721991 0.08740284 -1.13282212 + 5 C 6.0000 1.38763410 0.03891873 0.00000000 + 6 C 6.0000 -0.51579187 -1.18907994 0.78501047 + 7 C 6.0000 -0.51579187 -1.18907994 -0.78501047 + 8 H 1.0000 0.68715068 0.12954641 -2.14778696 + 9 H 1.0000 0.68715068 0.12954641 2.14778696 + 10 H 1.0000 1.96557378 -0.87756377 0.00000000 + 11 H 1.0000 -1.51406292 -1.12990977 -1.19517710 + 12 H 1.0000 -1.51406292 -1.12990977 1.19517710 + 13 H 1.0000 -1.06785483 1.92154068 -1.31030500 + 14 H 1.0000 -1.06785483 1.92154068 1.31030500 + 15 H 1.0000 2.03743015 0.90298264 0.00000000 + 16 H 1.0000 -0.03399885 -2.07902398 1.17132500 + 17 H 1.0000 -0.03399885 -2.07902398 -1.17132500 Atomic Mass ----------- @@ -336,23 +339,23 @@ task scf saddle # go for the TS ------------------- 17 geometry - C 0.51736776 -1.27307394 0.66145412 - C 0.51736776 -1.27307394 -0.66145412 - C -0.32721991 -0.08740284 1.13282212 - C -0.32721991 -0.08740284 -1.13282212 - C -1.38763410 -0.03891873 0.00000000 - C 0.51579187 1.18907994 0.78501047 - C 0.51579187 1.18907994 -0.78501047 - H -0.68715068 -0.12954641 -2.14778696 - H -0.68715068 -0.12954641 2.14778696 - H -1.96557378 0.87756377 0.00000000 - H 1.51406292 1.12990977 -1.19517710 - H 1.51406292 1.12990977 1.19517710 - H 1.06785483 -1.92154068 -1.31030500 - H 1.06785483 -1.92154068 1.31030500 - H -2.03743015 -0.90298264 0.00000000 - H 0.03399885 2.07902398 1.17132500 - H 0.03399885 2.07902398 -1.17132500 + C -0.51736776 1.27307394 0.66145412 + C -0.51736776 1.27307394 -0.66145412 + C 0.32721991 0.08740284 1.13282212 + C 0.32721991 0.08740284 -1.13282212 + C 1.38763410 0.03891873 0.00000000 + C -0.51579187 -1.18907994 0.78501047 + C -0.51579187 -1.18907994 -0.78501047 + H 0.68715068 0.12954641 -2.14778696 + H 0.68715068 0.12954641 2.14778696 + H 1.96557378 -0.87756377 0.00000000 + H -1.51406292 -1.12990977 -1.19517710 + H -1.51406292 -1.12990977 1.19517710 + H -1.06785483 1.92154068 -1.31030500 + H -1.06785483 1.92154068 1.31030500 + H 2.03743015 0.90298264 0.00000000 + H -0.03399885 -2.07902398 1.17132500 + H -0.03399885 -2.07902398 -1.17132500 ============================================================================== internuclear distances @@ -430,8 +433,8 @@ task scf saddle # go for the TS - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -496,23 +499,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.41904559 -1.44953633 0.67734149 - 2 C 6.0000 0.41904559 -1.44953633 -0.67734149 - 3 C 6.0000 -0.44229648 -0.27204472 1.17092544 - 4 C 6.0000 -0.44229648 -0.27204472 -1.17092544 - 5 C 6.0000 -1.51608290 -0.23897588 0.00000000 - 6 C 6.0000 0.72826300 1.54114217 0.74414234 - 7 C 6.0000 0.72826300 1.54114217 -0.74414234 - 8 H 1.0000 -0.80872035 -0.32844533 -2.18291716 - 9 H 1.0000 -0.80872035 -0.32844533 2.18291716 - 10 H 1.0000 -2.11535824 0.66383296 0.00000000 - 11 H 1.0000 1.72307844 1.49097324 -1.16387689 - 12 H 1.0000 1.72307844 1.49097324 1.16387689 - 13 H 1.0000 0.97168042 -2.10072291 -1.32163626 - 14 H 1.0000 0.97168042 -2.10072291 1.32163626 - 15 H 1.0000 -2.14194745 -1.12071655 0.00000000 - 16 H 1.0000 0.23503031 2.42084465 1.13952537 - 17 H 1.0000 0.23503031 2.42084465 -1.13952537 + 1 C 6.0000 -0.41904559 1.44953633 0.67734149 + 2 C 6.0000 -0.41904559 1.44953633 -0.67734149 + 3 C 6.0000 0.44229648 0.27204472 1.17092544 + 4 C 6.0000 0.44229648 0.27204472 -1.17092544 + 5 C 6.0000 1.51608290 0.23897588 0.00000000 + 6 C 6.0000 -0.72826300 -1.54114217 0.74414234 + 7 C 6.0000 -0.72826300 -1.54114217 -0.74414234 + 8 H 1.0000 0.80872035 0.32844533 -2.18291716 + 9 H 1.0000 0.80872035 0.32844533 2.18291716 + 10 H 1.0000 2.11535824 -0.66383296 0.00000000 + 11 H 1.0000 -1.72307844 -1.49097324 -1.16387689 + 12 H 1.0000 -1.72307844 -1.49097324 1.16387689 + 13 H 1.0000 -0.97168042 2.10072291 -1.32163626 + 14 H 1.0000 -0.97168042 2.10072291 1.32163626 + 15 H 1.0000 2.14194745 1.12071655 0.00000000 + 16 H 1.0000 -0.23503031 -2.42084465 1.13952537 + 17 H 1.0000 -0.23503031 -2.42084465 -1.13952537 Atomic Mass ----------- @@ -527,7 +530,7 @@ task scf saddle # go for the TS ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.2311943967 -2.0611358410 0.0000000000 + 1.2311943967 2.0611358410 0.0000000000 Symmetry information -------------------- @@ -676,23 +679,23 @@ task scf saddle # go for the TS ------------------- 17 geometry - C 0.41904559 -1.44953633 0.67734149 - C 0.41904559 -1.44953633 -0.67734149 - C -0.44229648 -0.27204472 1.17092544 - C -0.44229648 -0.27204472 -1.17092544 - C -1.51608290 -0.23897588 0.00000000 - C 0.72826300 1.54114217 0.74414234 - C 0.72826300 1.54114217 -0.74414234 - H -0.80872035 -0.32844533 -2.18291716 - H -0.80872035 -0.32844533 2.18291716 - H -2.11535824 0.66383296 0.00000000 - H 1.72307844 1.49097324 -1.16387689 - H 1.72307844 1.49097324 1.16387689 - H 0.97168042 -2.10072291 -1.32163626 - H 0.97168042 -2.10072291 1.32163626 - H -2.14194745 -1.12071655 0.00000000 - H 0.23503031 2.42084465 1.13952537 - H 0.23503031 2.42084465 -1.13952537 + C -0.41904559 1.44953633 0.67734149 + C -0.41904559 1.44953633 -0.67734149 + C 0.44229648 0.27204472 1.17092544 + C 0.44229648 0.27204472 -1.17092544 + C 1.51608290 0.23897588 0.00000000 + C -0.72826300 -1.54114217 0.74414234 + C -0.72826300 -1.54114217 -0.74414234 + H 0.80872035 0.32844533 -2.18291716 + H 0.80872035 0.32844533 2.18291716 + H 2.11535824 -0.66383296 0.00000000 + H -1.72307844 -1.49097324 -1.16387689 + H -1.72307844 -1.49097324 1.16387689 + H -0.97168042 2.10072291 -1.32163626 + H -0.97168042 2.10072291 1.32163626 + H 2.14194745 1.12071655 0.00000000 + H -0.23503031 -2.42084465 1.13952537 + H -0.23503031 -2.42084465 -1.13952537 ============================================================================== internuclear distances @@ -838,23 +841,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.41904559 -1.44953633 0.67734149 - 2 C 6.0000 0.41904559 -1.44953633 -0.67734149 - 3 C 6.0000 -0.44229648 -0.27204472 1.17092544 - 4 C 6.0000 -0.44229648 -0.27204472 -1.17092544 - 5 C 6.0000 -1.51608290 -0.23897588 0.00000000 - 6 C 6.0000 0.72826300 1.54114217 0.74414234 - 7 C 6.0000 0.72826300 1.54114217 -0.74414234 - 8 H 1.0000 -0.80872035 -0.32844533 -2.18291716 - 9 H 1.0000 -0.80872035 -0.32844533 2.18291716 - 10 H 1.0000 -2.11535824 0.66383296 0.00000000 - 11 H 1.0000 1.72307844 1.49097324 -1.16387689 - 12 H 1.0000 1.72307844 1.49097324 1.16387689 - 13 H 1.0000 0.97168042 -2.10072291 -1.32163626 - 14 H 1.0000 0.97168042 -2.10072291 1.32163626 - 15 H 1.0000 -2.14194745 -1.12071655 0.00000000 - 16 H 1.0000 0.23503031 2.42084465 1.13952537 - 17 H 1.0000 0.23503031 2.42084465 -1.13952537 + 1 C 6.0000 -0.41904559 1.44953633 0.67734149 + 2 C 6.0000 -0.41904559 1.44953633 -0.67734149 + 3 C 6.0000 0.44229648 0.27204472 1.17092544 + 4 C 6.0000 0.44229648 0.27204472 -1.17092544 + 5 C 6.0000 1.51608290 0.23897588 0.00000000 + 6 C 6.0000 -0.72826300 -1.54114217 0.74414234 + 7 C 6.0000 -0.72826300 -1.54114217 -0.74414234 + 8 H 1.0000 0.80872035 0.32844533 -2.18291716 + 9 H 1.0000 0.80872035 0.32844533 2.18291716 + 10 H 1.0000 2.11535824 -0.66383296 0.00000000 + 11 H 1.0000 -1.72307844 -1.49097324 -1.16387689 + 12 H 1.0000 -1.72307844 -1.49097324 1.16387689 + 13 H 1.0000 -0.97168042 2.10072291 -1.32163626 + 14 H 1.0000 -0.97168042 2.10072291 1.32163626 + 15 H 1.0000 2.14194745 1.12071655 0.00000000 + 16 H 1.0000 -0.23503031 -2.42084465 1.13952537 + 17 H 1.0000 -0.23503031 -2.42084465 -1.13952537 Atomic Mass ----------- @@ -869,7 +872,7 @@ task scf saddle # go for the TS ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.2311943967 -2.0611358410 0.0000000000 + 1.2311943967 2.0611358410 0.0000000000 Symmetry information -------------------- @@ -899,27 +902,27 @@ task scf saddle # go for the TS charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 0.3s + Forming initial guess at 1.3s - Starting SCF solution at 0.4s + Starting SCF solution at 1.5s Final RHF results ------------------ - Total SCF energy = -269.211796672699 - One-electron energy = -925.208201369835 - Two-electron energy = 372.126710175012 + Total SCF energy = -269.211796672700 + One-electron energy = -925.208201369837 + Two-electron energy = 372.126710175013 Nuclear repulsion energy = 283.869694522125 - Time for solution = 1.0s + Time for solution = 0.8s NWChem Gradients Module @@ -931,29 +934,29 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.791881 -2.739226 1.279990 0.010475 -0.035386 0.006452 - 2 C 0.791881 -2.739226 -1.279990 0.010475 -0.035386 -0.006452 - 3 C -0.835819 -0.514090 2.212728 -0.020146 0.003210 0.022878 - 4 C -0.835819 -0.514090 -2.212728 -0.020146 0.003210 -0.022878 - 5 C -2.864981 -0.451599 0.000000 -0.047970 -0.050269 0.000000 - 6 C 1.376218 2.912336 1.406225 0.026510 0.034292 0.007468 - 7 C 1.376218 2.912336 -1.406225 0.026510 0.034292 -0.007468 - 8 H -1.528260 -0.620672 -4.125115 -0.005069 -0.006785 0.000350 - 9 H -1.528260 -0.620672 4.125115 -0.005069 -0.006785 -0.000350 - 10 H -3.997447 1.254462 0.000000 -0.000500 0.001855 0.000000 - 11 H 3.256146 2.817531 -2.199408 0.005927 0.016560 0.005945 - 12 H 3.256146 2.817531 2.199408 0.005927 0.016560 -0.005945 - 13 H 1.836210 -3.969791 -2.497530 -0.001140 -0.001005 -0.000591 - 14 H 1.836210 -3.969791 2.497530 -0.001140 -0.001005 0.000591 - 15 H -4.047694 -2.117847 0.000000 -0.005863 0.002070 0.000000 - 16 H 0.444143 4.574733 2.153391 0.010611 0.012286 -0.006384 - 17 H 0.444143 4.574733 -2.153391 0.010611 0.012286 0.006384 + 1 C -0.791881 2.739226 1.279990 -0.010475 0.035386 0.006452 + 2 C -0.791881 2.739226 -1.279990 -0.010475 0.035386 -0.006452 + 3 C 0.835819 0.514090 2.212728 0.020146 -0.003210 0.022878 + 4 C 0.835819 0.514090 -2.212728 0.020146 -0.003210 -0.022878 + 5 C 2.864981 0.451599 0.000000 0.047970 0.050269 0.000000 + 6 C -1.376218 -2.912336 1.406225 -0.026510 -0.034292 0.007468 + 7 C -1.376218 -2.912336 -1.406225 -0.026510 -0.034292 -0.007468 + 8 H 1.528260 0.620672 -4.125115 0.005069 0.006785 0.000350 + 9 H 1.528260 0.620672 4.125115 0.005069 0.006785 -0.000350 + 10 H 3.997447 -1.254462 0.000000 0.000500 -0.001855 0.000000 + 11 H -3.256146 -2.817531 -2.199408 -0.005927 -0.016560 0.005945 + 12 H -3.256146 -2.817531 2.199408 -0.005927 -0.016560 -0.005945 + 13 H -1.836210 3.969791 -2.497530 0.001140 0.001005 -0.000591 + 14 H -1.836210 3.969791 2.497530 0.001140 0.001005 0.000591 + 15 H 4.047694 2.117847 0.000000 0.005863 -0.002070 0.000000 + 16 H -0.444143 -4.574733 2.153391 -0.010611 -0.012286 -0.006384 + 17 H -0.444143 -4.574733 -2.153391 -0.010611 -0.012286 0.006384 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -269.21179667 0.0D+00 0.03357 0.00625 0.00000 0.00000 2.7 - ok ok +@ 0 -269.21179667 0.0D+00 0.03357 0.00625 0.00000 0.00000 3.1 + Internal coordinate gradient before constraints @@ -1234,28 +1237,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 2.9s + Forming initial guess at 3.4s - Starting SCF solution at 3.0s + Starting SCF solution at 3.4s Final RHF results ------------------ - Total SCF energy = -269.236222463055 - One-electron energy = -933.645157481420 - Two-electron energy = 376.308305615514 - Nuclear repulsion energy = 288.100629402851 + Total SCF energy = -269.236222463060 + One-electron energy = -933.645157481313 + Two-electron energy = 376.308305615457 + Nuclear repulsion energy = 288.100629402797 - Time for solution = 0.8s + Time for solution = 0.7s Line search: @@ -1274,23 +1277,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.41476169 -1.33639873 0.66528425 - 2 C 6.0000 0.41476169 -1.33639873 -0.66528425 - 3 C 6.0000 -0.46787228 -0.33509458 1.15614583 - 4 C 6.0000 -0.46787228 -0.33509458 -1.15614583 - 5 C 6.0000 -1.40201806 -0.11963701 0.00000000 - 6 C 6.0000 0.69368504 1.48436212 0.73145547 - 7 C 6.0000 0.69368504 1.48436212 -0.73145547 - 8 H 1.0000 -0.81811752 -0.38628589 -2.16760964 - 9 H 1.0000 -0.81811752 -0.38628589 2.16760964 - 10 H 1.0000 -1.95795790 0.80292644 0.00000000 - 11 H 1.0000 1.63184075 1.36593772 -1.23749936 - 12 H 1.0000 1.63184075 1.36593772 1.23749936 - 13 H 1.0000 1.00989348 -1.96073911 -1.29598157 - 14 H 1.0000 1.00989348 -1.96073911 1.29598157 - 15 H 1.0000 -2.03968178 -0.98539317 0.00000000 - 16 H 1.0000 0.17502435 2.27355137 1.24142802 - 17 H 1.0000 0.17502435 2.27355137 -1.24142802 + 1 C 6.0000 -0.41476169 1.33639873 0.66528425 + 2 C 6.0000 -0.41476169 1.33639873 -0.66528425 + 3 C 6.0000 0.46787228 0.33509458 1.15614583 + 4 C 6.0000 0.46787228 0.33509458 -1.15614583 + 5 C 6.0000 1.40201806 0.11963701 0.00000000 + 6 C 6.0000 -0.69368504 -1.48436212 0.73145547 + 7 C 6.0000 -0.69368504 -1.48436212 -0.73145547 + 8 H 1.0000 0.81811752 0.38628589 -2.16760964 + 9 H 1.0000 0.81811752 0.38628589 2.16760964 + 10 H 1.0000 1.95795790 -0.80292644 0.00000000 + 11 H 1.0000 -1.63184075 -1.36593772 -1.23749936 + 12 H 1.0000 -1.63184075 -1.36593772 1.23749936 + 13 H 1.0000 -1.00989348 1.96073911 -1.29598157 + 14 H 1.0000 -1.00989348 1.96073911 1.29598157 + 15 H 1.0000 2.03968178 0.98539317 0.00000000 + 16 H 1.0000 -0.17502435 -2.27355137 1.24142802 + 17 H 1.0000 -0.17502435 -2.27355137 -1.24142802 Atomic Mass ----------- @@ -1299,13 +1302,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 294.2670024655 + Effective nuclear repulsion energy (a.u.) 294.2670024674 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.3711331954 -1.0600133058 0.0000000000 + 1.3711331955 1.0600133060 0.0000000000 Symmetry information -------------------- @@ -1334,28 +1337,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 4.1s + Forming initial guess at 4.8s - Starting SCF solution at 4.1s + Starting SCF solution at 4.8s Final RHF results ------------------ - Total SCF energy = -269.247880485479 - One-electron energy = -945.885512277779 - Two-electron energy = 382.370629326782 - Nuclear repulsion energy = 294.267002465518 + Total SCF energy = -269.247880485481 + One-electron energy = -945.885512281424 + Two-electron energy = 382.370629328580 + Nuclear repulsion energy = 294.267002467363 - Time for solution = 0.8s + Time for solution = 0.7s NWChem Gradients Module @@ -1367,28 +1370,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.783786 -2.525427 1.257205 -0.010763 0.006736 -0.034949 - 2 C 0.783786 -2.525427 -1.257205 -0.010763 0.006736 0.034949 - 3 C -0.884150 -0.633237 2.184799 -0.021787 -0.026188 0.000592 - 4 C -0.884150 -0.633237 -2.184799 -0.021787 -0.026188 -0.000592 - 5 C -2.649430 -0.226081 0.000000 0.009248 -0.019495 0.000000 - 6 C 1.310875 2.805038 1.382250 0.011016 0.018060 0.016724 - 7 C 1.310875 2.805038 -1.382250 0.011016 0.018060 -0.016724 - 8 H -1.546018 -0.729974 -4.096188 -0.001155 -0.009413 0.001312 - 9 H -1.546018 -0.729974 4.096188 -0.001155 -0.009413 -0.001312 - 10 H -3.700004 1.517311 0.000000 0.001667 0.000928 0.000000 - 11 H 3.083732 2.581248 -2.338535 -0.003186 0.015955 -0.003068 - 12 H 3.083732 2.581248 2.338535 -0.003186 0.015955 0.003068 - 13 H 1.908422 -3.705260 -2.449050 -0.003316 -0.000571 -0.000369 - 14 H 1.908422 -3.705260 2.449050 -0.003316 -0.000571 0.000369 - 15 H -3.854440 -1.862123 0.000000 0.014850 0.003435 0.000000 - 16 H 0.330748 4.296389 2.345959 0.016309 0.002986 0.003713 - 17 H 0.330748 4.296389 -2.345959 0.016309 0.002986 -0.003713 + 1 C -0.783786 2.525427 1.257205 0.010763 -0.006736 -0.034949 + 2 C -0.783786 2.525427 -1.257205 0.010763 -0.006736 0.034949 + 3 C 0.884150 0.633237 2.184799 0.021787 0.026188 0.000592 + 4 C 0.884150 0.633237 -2.184799 0.021787 0.026188 -0.000592 + 5 C 2.649430 0.226081 0.000000 -0.009248 0.019495 0.000000 + 6 C -1.310875 -2.805038 1.382250 -0.011016 -0.018060 0.016724 + 7 C -1.310875 -2.805038 -1.382250 -0.011016 -0.018060 -0.016724 + 8 H 1.546018 0.729974 -4.096188 0.001155 0.009413 0.001312 + 9 H 1.546018 0.729974 4.096188 0.001155 0.009413 -0.001312 + 10 H 3.700004 -1.517311 0.000000 -0.001667 -0.000928 0.000000 + 11 H -3.083732 -2.581248 -2.338535 0.003186 -0.015955 -0.003068 + 12 H -3.083732 -2.581248 2.338535 0.003186 -0.015955 0.003068 + 13 H -1.908422 3.705260 -2.449050 0.003316 0.000571 -0.000369 + 14 H -1.908422 3.705260 2.449050 0.003316 0.000571 0.000369 + 15 H 3.854440 1.862123 0.000000 -0.014850 -0.003435 0.000000 + 16 H -0.330748 -4.296389 2.345959 -0.016309 -0.002986 0.003713 + 17 H -0.330748 -4.296389 -2.345959 -0.016309 -0.002986 -0.003713 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -269.24788049 -3.6D-02 0.02408 0.00485 0.15304 0.29792 5.5 +@ 1 -269.24788049 -3.6D-02 0.02408 0.00485 0.15304 0.29792 6.5 Internal coordinate gradient before constraints @@ -1670,16 +1673,16 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 5.8s + Forming initial guess at 6.8s - Starting SCF solution at 5.8s + Starting SCF solution at 6.8s @@ -1687,9 +1690,9 @@ task scf saddle # go for the TS ------------------ Total SCF energy = -269.258566515668 - One-electron energy = -945.413311492643 - Two-electron energy = 382.158245118024 - Nuclear repulsion energy = 293.996499858951 + One-electron energy = -945.413311493851 + Two-electron energy = 382.158245118624 + Nuclear repulsion energy = 293.996499859559 Time for solution = 0.8s @@ -1710,23 +1713,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.46294143 -1.32139260 0.69242283 - 2 C 6.0000 0.46294143 -1.32139260 -0.69242283 - 3 C 6.0000 -0.47332724 -0.34579499 1.15878891 - 4 C 6.0000 -0.47332724 -0.34579499 -1.15878891 - 5 C 6.0000 -1.42184445 -0.07478956 0.00000000 - 6 C 6.0000 0.69270703 1.46165603 0.69674466 - 7 C 6.0000 0.69270703 1.46165603 -0.69674466 - 8 H 1.0000 -0.82150475 -0.34319577 -2.17204034 - 9 H 1.0000 -0.82150475 -0.34319577 2.17204034 - 10 H 1.0000 -1.94866755 0.86342147 0.00000000 - 11 H 1.0000 1.62667249 1.25541095 -1.19514345 - 12 H 1.0000 1.62667249 1.25541095 1.19514345 - 13 H 1.0000 1.09623545 -1.91097161 -1.32431160 - 14 H 1.0000 1.09623545 -1.91097161 1.32431160 - 15 H 1.0000 -2.13422206 -0.91664871 0.00000000 - 16 H 1.0000 0.10802926 2.22257742 1.19460210 - 17 H 1.0000 0.10802926 2.22257742 -1.19460210 + 1 C 6.0000 -0.46294143 1.32139260 0.69242283 + 2 C 6.0000 -0.46294143 1.32139260 -0.69242283 + 3 C 6.0000 0.47332724 0.34579499 1.15878891 + 4 C 6.0000 0.47332724 0.34579499 -1.15878891 + 5 C 6.0000 1.42184445 0.07478956 0.00000000 + 6 C 6.0000 -0.69270703 -1.46165603 0.69674466 + 7 C 6.0000 -0.69270703 -1.46165603 -0.69674466 + 8 H 1.0000 0.82150475 0.34319577 -2.17204034 + 9 H 1.0000 0.82150475 0.34319577 2.17204034 + 10 H 1.0000 1.94866755 -0.86342147 0.00000000 + 11 H 1.0000 -1.62667249 -1.25541095 -1.19514345 + 12 H 1.0000 -1.62667249 -1.25541095 1.19514345 + 13 H 1.0000 -1.09623545 1.91097161 -1.32431160 + 14 H 1.0000 -1.09623545 1.91097161 1.32431160 + 15 H 1.0000 2.13422206 0.91664871 0.00000000 + 16 H 1.0000 -0.10802926 -2.22257742 1.19460210 + 17 H 1.0000 -0.10802926 -2.22257742 -1.19460210 Atomic Mass ----------- @@ -1741,7 +1744,7 @@ task scf saddle # go for the TS ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.7695660280 -0.9839828681 0.0000000000 + 0.7695660285 0.9839828690 0.0000000000 Symmetry information -------------------- @@ -1770,26 +1773,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 6.9s + Forming initial guess at 8.2s - Starting SCF solution at 6.9s + Starting SCF solution at 8.2s Final RHF results ------------------ - Total SCF energy = -269.261551431036 - One-electron energy = -945.186909463170 - Two-electron energy = 382.061307173216 - Nuclear repulsion energy = 293.864050858919 + Total SCF energy = -269.261551431033 + One-electron energy = -945.186909462952 + Two-electron energy = 382.061307173063 + Nuclear repulsion energy = 293.864050858855 Time for solution = 0.8s @@ -1803,28 +1806,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.874832 -2.497070 1.308489 0.012598 -0.007617 0.007889 - 2 C 0.874832 -2.497070 -1.308489 0.012598 -0.007617 -0.007889 - 3 C -0.894459 -0.653458 2.189794 -0.019479 -0.008026 0.007350 - 4 C -0.894459 -0.653458 -2.189794 -0.019479 -0.008026 -0.007350 - 5 C -2.686896 -0.141332 0.000000 -0.005084 0.017055 0.000000 - 6 C 1.309026 2.762129 1.316656 0.005281 0.007201 -0.015414 - 7 C 1.309026 2.762129 -1.316656 0.005281 0.007201 0.015414 - 8 H -1.552419 -0.648546 -4.104561 -0.003391 -0.006772 0.001544 - 9 H -1.552419 -0.648546 4.104561 -0.003391 -0.006772 -0.001544 - 10 H -3.682448 1.631630 0.000000 -0.002253 -0.000937 0.000000 - 11 H 3.073965 2.372383 -2.258494 0.006535 0.005514 0.001297 - 12 H 3.073965 2.372383 2.258494 0.006535 0.005514 -0.001297 - 13 H 2.071585 -3.611213 -2.502586 -0.000499 -0.002659 -0.001186 - 14 H 2.071585 -3.611213 2.502586 -0.000499 -0.002659 0.001186 - 15 H -4.033095 -1.732215 0.000000 -0.001127 -0.007863 0.000000 - 16 H 0.204146 4.200062 2.257471 0.003188 0.008231 -0.000813 - 17 H 0.204146 4.200062 -2.257471 0.003188 0.008231 0.000813 + 1 C -0.874832 2.497070 1.308489 -0.012598 0.007617 0.007889 + 2 C -0.874832 2.497070 -1.308489 -0.012598 0.007617 -0.007889 + 3 C 0.894459 0.653458 2.189794 0.019479 0.008026 0.007350 + 4 C 0.894459 0.653458 -2.189794 0.019479 0.008026 -0.007350 + 5 C 2.686896 0.141332 0.000000 0.005084 -0.017055 0.000000 + 6 C -1.309026 -2.762129 1.316656 -0.005281 -0.007201 -0.015414 + 7 C -1.309026 -2.762129 -1.316656 -0.005281 -0.007201 0.015414 + 8 H 1.552419 0.648546 -4.104561 0.003391 0.006772 0.001544 + 9 H 1.552419 0.648546 4.104561 0.003391 0.006772 -0.001544 + 10 H 3.682448 -1.631630 0.000000 0.002253 0.000937 0.000000 + 11 H -3.073965 -2.372383 -2.258494 -0.006535 -0.005514 0.001297 + 12 H -3.073965 -2.372383 2.258494 -0.006535 -0.005514 -0.001297 + 13 H -2.071585 3.611213 -2.502586 0.000499 0.002659 -0.001186 + 14 H -2.071585 3.611213 2.502586 0.000499 0.002659 0.001186 + 15 H 4.033095 1.732215 0.000000 0.001127 0.007863 0.000000 + 16 H -0.204146 -4.200062 2.257471 -0.003188 -0.008231 -0.000813 + 17 H -0.204146 -4.200062 -2.257471 -0.003188 -0.008231 0.000813 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -269.26155143 -1.4D-02 0.01313 0.00261 0.08449 0.20885 8.4 +@ 2 -269.26155143 -1.4D-02 0.01313 0.00261 0.08449 0.20885 9.8 Internal coordinate gradient before constraints @@ -2105,26 +2108,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 8.6s + Forming initial guess at 10.1s - Starting SCF solution at 8.7s + Starting SCF solution at 10.1s Final RHF results ------------------ - Total SCF energy = -269.265813578602 - One-electron energy = -947.946053167823 - Two-electron energy = 383.425417862341 - Nuclear repulsion energy = 295.254821726880 + Total SCF energy = -269.265813578598 + One-electron energy = -947.946053162888 + Two-electron energy = 383.425417859889 + Nuclear repulsion energy = 295.254821724400 Time for solution = 0.8s @@ -2145,23 +2148,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.43950544 -1.29387081 0.69581268 - 2 C 6.0000 0.43950544 -1.29387081 -0.69581268 - 3 C 6.0000 -0.45467796 -0.35791996 1.16609608 - 4 C 6.0000 -0.45467796 -0.35791996 -1.16609608 - 5 C 6.0000 -1.38347376 -0.07510258 0.00000000 - 6 C 6.0000 0.69557541 1.45633211 0.69132602 - 7 C 6.0000 0.69557541 1.45633211 -0.69132602 - 8 H 1.0000 -0.76841107 -0.29420401 -2.18912171 - 9 H 1.0000 -0.76841107 -0.29420401 2.18912171 - 10 H 1.0000 -1.87035094 0.88211347 0.00000000 - 11 H 1.0000 1.57761319 1.19845617 -1.23551092 - 12 H 1.0000 1.57761319 1.19845617 1.23551092 - 13 H 1.0000 1.09909647 -1.86232476 -1.31233884 - 14 H 1.0000 1.09909647 -1.86232476 1.31233884 - 15 H 1.0000 -2.14390676 -0.86263864 0.00000000 - 16 H 1.0000 0.04955089 2.13562617 1.21181640 - 17 H 1.0000 0.04955089 2.13562617 -1.21181640 + 1 C 6.0000 -0.43950544 1.29387081 0.69581268 + 2 C 6.0000 -0.43950544 1.29387081 -0.69581268 + 3 C 6.0000 0.45467796 0.35791996 1.16609608 + 4 C 6.0000 0.45467796 0.35791996 -1.16609608 + 5 C 6.0000 1.38347376 0.07510258 0.00000000 + 6 C 6.0000 -0.69557541 -1.45633211 0.69132602 + 7 C 6.0000 -0.69557541 -1.45633211 -0.69132602 + 8 H 1.0000 0.76841107 0.29420401 -2.18912171 + 9 H 1.0000 0.76841107 0.29420401 2.18912171 + 10 H 1.0000 1.87035094 -0.88211347 0.00000000 + 11 H 1.0000 -1.57761319 -1.19845617 -1.23551092 + 12 H 1.0000 -1.57761319 -1.19845617 1.23551092 + 13 H 1.0000 -1.09909647 1.86232476 -1.31233884 + 14 H 1.0000 -1.09909647 1.86232476 1.31233884 + 15 H 1.0000 2.14390676 0.86263864 0.00000000 + 16 H 1.0000 -0.04955089 -2.13562617 1.21181640 + 17 H 1.0000 -0.04955089 -2.13562617 -1.21181640 Atomic Mass ----------- @@ -2170,13 +2173,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 297.1445722926 + Effective nuclear repulsion energy (a.u.) 297.1445722982 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4432666392 -0.7965904455 0.0000000000 + 0.4432666388 0.7965904455 0.0000000000 Symmetry information -------------------- @@ -2205,26 +2208,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 9.8s + Forming initial guess at 11.5s - Starting SCF solution at 9.8s + Starting SCF solution at 11.5s Final RHF results ------------------ - Total SCF energy = -269.267675011049 - One-electron energy = -951.678172188924 - Two-electron energy = 385.265924885250 - Nuclear repulsion energy = 297.144572292625 + Total SCF energy = -269.267675011047 + One-electron energy = -951.678172199958 + Two-electron energy = 385.265924890698 + Nuclear repulsion energy = 297.144572298213 Time for solution = 0.8s @@ -2238,28 +2241,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.830545 -2.445061 1.314895 -0.010247 0.011103 0.001166 - 2 C 0.830545 -2.445061 -1.314895 -0.010247 0.011103 -0.001166 - 3 C -0.859217 -0.676371 2.203602 0.005714 -0.008828 0.004465 - 4 C -0.859217 -0.676371 -2.203602 0.005714 -0.008828 -0.004465 - 5 C -2.614386 -0.141923 0.000000 0.010381 -0.002788 0.000000 - 6 C 1.314447 2.752069 1.306417 0.002397 0.000417 0.001363 - 7 C 1.314447 2.752069 -1.306417 0.002397 0.000417 -0.001363 - 8 H -1.452086 -0.555965 -4.136840 -0.002037 -0.004833 -0.000997 - 9 H -1.452086 -0.555965 4.136840 -0.002037 -0.004833 0.000997 - 10 H -3.534451 1.666953 0.000000 0.000132 -0.003018 0.000000 - 11 H 2.981257 2.264754 -2.334777 -0.001845 0.003433 0.000257 - 12 H 2.981257 2.264754 2.334777 -0.001845 0.003433 -0.000257 - 13 H 2.076991 -3.519283 -2.479961 -0.002774 0.001182 0.000250 - 14 H 2.076991 -3.519283 2.479961 -0.002774 0.001182 -0.000250 - 15 H -4.051396 -1.630151 0.000000 -0.000788 -0.002076 0.000000 - 16 H 0.093638 4.035748 2.290001 0.003930 0.001468 -0.001070 - 17 H 0.093638 4.035748 -2.290001 0.003930 0.001468 0.001070 + 1 C -0.830545 2.445061 1.314895 0.010247 -0.011103 0.001166 + 2 C -0.830545 2.445061 -1.314895 0.010247 -0.011103 -0.001166 + 3 C 0.859217 0.676371 2.203602 -0.005714 0.008828 0.004465 + 4 C 0.859217 0.676371 -2.203602 -0.005714 0.008828 -0.004465 + 5 C 2.614386 0.141923 0.000000 -0.010381 0.002788 0.000000 + 6 C -1.314447 -2.752069 1.306417 -0.002397 -0.000417 0.001363 + 7 C -1.314447 -2.752069 -1.306417 -0.002397 -0.000417 -0.001363 + 8 H 1.452086 0.555965 -4.136840 0.002037 0.004833 -0.000997 + 9 H 1.452086 0.555965 4.136840 0.002037 0.004833 0.000997 + 10 H 3.534451 -1.666953 0.000000 -0.000132 0.003018 0.000000 + 11 H -2.981257 -2.264754 -2.334777 0.001845 -0.003433 0.000257 + 12 H -2.981257 -2.264754 2.334777 0.001845 -0.003433 -0.000257 + 13 H -2.076991 3.519283 -2.479961 0.002774 -0.001182 0.000250 + 14 H -2.076991 3.519283 2.479961 0.002774 -0.001182 -0.000250 + 15 H 4.051396 1.630151 0.000000 0.000788 0.002076 0.000000 + 16 H -0.093638 -4.035748 2.290001 -0.003930 -0.001468 -0.001070 + 17 H -0.093638 -4.035748 -2.290001 -0.003930 -0.001468 0.001070 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -269.26767501 -6.1D-03 0.01590 0.00242 0.06923 0.16422 11.2 +@ 3 -269.26767501 -6.1D-03 0.01590 0.00242 0.06923 0.16422 13.1 Internal coordinate gradient before constraints @@ -2540,26 +2543,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 11.5s + Forming initial guess at 13.4s - Starting SCF solution at 11.5s + Starting SCF solution at 13.4s Final RHF results ------------------ - Total SCF energy = -269.269592235434 - One-electron energy = -950.882474315381 - Two-electron energy = 384.867985587421 - Nuclear repulsion energy = 296.744896492527 + Total SCF energy = -269.269592235435 + One-electron energy = -950.882474321644 + Two-electron energy = 384.867985590492 + Nuclear repulsion energy = 296.744896495716 Time for solution = 0.8s @@ -2580,23 +2583,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45559573 -1.31371584 0.69576694 - 2 C 6.0000 0.45559573 -1.31371584 -0.69576694 - 3 C 6.0000 -0.44948783 -0.36154006 1.15421517 - 4 C 6.0000 -0.44948783 -0.36154006 -1.15421517 - 5 C 6.0000 -1.38950294 -0.05723781 0.00000000 - 6 C 6.0000 0.68908908 1.46241404 0.68856079 - 7 C 6.0000 0.68908908 1.46241404 -0.68856079 - 8 H 1.0000 -0.75136061 -0.26318508 -2.17601245 - 9 H 1.0000 -0.75136061 -0.26318508 2.17601245 - 10 H 1.0000 -1.85422401 0.91558776 0.00000000 - 11 H 1.0000 1.56216225 1.18009918 -1.23797552 - 12 H 1.0000 1.56216225 1.18009918 1.23797552 - 13 H 1.0000 1.12748760 -1.87515046 -1.31059627 - 14 H 1.0000 1.12748760 -1.87515046 1.31059627 - 15 H 1.0000 -2.17178327 -0.81522762 0.00000000 - 16 H 1.0000 0.01365552 2.10379808 1.22189342 - 17 H 1.0000 0.01365552 2.10379808 -1.22189342 + 1 C 6.0000 -0.45559573 1.31371584 0.69576694 + 2 C 6.0000 -0.45559573 1.31371584 -0.69576694 + 3 C 6.0000 0.44948783 0.36154006 1.15421517 + 4 C 6.0000 0.44948783 0.36154006 -1.15421517 + 5 C 6.0000 1.38950294 0.05723781 0.00000000 + 6 C 6.0000 -0.68908908 -1.46241404 0.68856079 + 7 C 6.0000 -0.68908908 -1.46241404 -0.68856079 + 8 H 1.0000 0.75136061 0.26318508 -2.17601245 + 9 H 1.0000 0.75136061 0.26318508 2.17601245 + 10 H 1.0000 1.85422401 -0.91558776 0.00000000 + 11 H 1.0000 -1.56216225 -1.18009918 -1.23797552 + 12 H 1.0000 -1.56216225 -1.18009918 1.23797552 + 13 H 1.0000 -1.12748760 1.87515046 -1.31059627 + 14 H 1.0000 -1.12748760 1.87515046 1.31059627 + 15 H 1.0000 2.17178327 0.81522762 0.00000000 + 16 H 1.0000 -0.01365552 -2.10379808 1.22189342 + 17 H 1.0000 -0.01365552 -2.10379808 -1.22189342 Atomic Mass ----------- @@ -2605,13 +2608,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.6390462899 + Effective nuclear repulsion energy (a.u.) 296.6390462949 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2206662206 -0.9562875476 0.0000000000 + 0.2206662208 0.9562875471 0.0000000000 Symmetry information -------------------- @@ -2640,28 +2643,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 12.6s + Forming initial guess at 14.8s - Starting SCF solution at 12.6s + Starting SCF solution at 14.8s Final RHF results ------------------ - Total SCF energy = -269.269692439220 - One-electron energy = -950.670200190926 - Two-electron energy = 384.761461461783 - Nuclear repulsion energy = 296.639046289923 + Total SCF energy = -269.269692439222 + One-electron energy = -950.670200200717 + Two-electron energy = 384.761461466630 + Nuclear repulsion energy = 296.639046294864 - Time for solution = 0.7s + Time for solution = 0.6s NWChem Gradients Module @@ -2673,28 +2676,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.860951 -2.482563 1.314809 0.001353 -0.000597 -0.001873 - 2 C 0.860951 -2.482563 -1.314809 0.001353 -0.000597 0.001873 - 3 C -0.849409 -0.683212 2.181150 0.000159 -0.002088 -0.000749 - 4 C -0.849409 -0.683212 -2.181150 0.000159 -0.002088 0.000749 - 5 C -2.625780 -0.108164 0.000000 -0.002084 0.001377 0.000000 - 6 C 1.302190 2.763562 1.301191 0.002644 0.003633 -0.002008 - 7 C 1.302190 2.763562 -1.301191 0.002644 0.003633 0.002008 - 8 H -1.419866 -0.497348 -4.112067 -0.001821 -0.002299 0.001014 - 9 H -1.419866 -0.497348 4.112067 -0.001821 -0.002299 -0.001014 - 10 H -3.503975 1.730210 0.000000 -0.002677 -0.000177 0.000000 - 11 H 2.952059 2.230064 -2.339435 -0.001345 0.000198 -0.000576 - 12 H 2.952059 2.230064 2.339435 -0.001345 0.000198 0.000576 - 13 H 2.130643 -3.543521 -2.476668 0.000203 -0.000712 0.000373 - 14 H 2.130643 -3.543521 2.476668 0.000203 -0.000712 -0.000373 - 15 H -4.104075 -1.540557 0.000000 0.000214 0.001891 0.000000 - 16 H 0.025805 3.975602 2.309044 0.001080 0.000319 -0.000105 - 17 H 0.025805 3.975602 -2.309044 0.001080 0.000319 0.000105 + 1 C -0.860951 2.482563 1.314809 -0.001353 0.000597 -0.001873 + 2 C -0.860951 2.482563 -1.314809 -0.001353 0.000597 0.001873 + 3 C 0.849409 0.683212 2.181150 -0.000159 0.002088 -0.000749 + 4 C 0.849409 0.683212 -2.181150 -0.000159 0.002088 0.000749 + 5 C 2.625780 0.108164 0.000000 0.002084 -0.001377 0.000000 + 6 C -1.302190 -2.763562 1.301191 -0.002644 -0.003633 -0.002008 + 7 C -1.302190 -2.763562 -1.301191 -0.002644 -0.003633 0.002008 + 8 H 1.419866 0.497348 -4.112067 0.001821 0.002299 0.001014 + 9 H 1.419866 0.497348 4.112067 0.001821 0.002299 -0.001014 + 10 H 3.503975 -1.730210 0.000000 0.002677 0.000177 0.000000 + 11 H -2.952059 -2.230064 -2.339435 0.001345 -0.000198 -0.000576 + 12 H -2.952059 -2.230064 2.339435 0.001345 -0.000198 0.000576 + 13 H -2.130643 3.543521 -2.476668 -0.000203 0.000712 0.000373 + 14 H -2.130643 3.543521 2.476668 -0.000203 0.000712 -0.000373 + 15 H 4.104075 1.540557 0.000000 -0.000214 -0.001891 0.000000 + 16 H -0.025805 -3.975602 2.309044 -0.001080 -0.000319 -0.000105 + 17 H -0.025805 -3.975602 -2.309044 -0.001080 -0.000319 0.000105 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -269.26969244 -2.0D-03 0.00268 0.00056 0.03491 0.09009 13.9 +@ 4 -269.26969244 -2.0D-03 0.00268 0.00056 0.03491 0.09009 16.3 Internal coordinate gradient before constraints @@ -2974,28 +2977,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 14.1s + Forming initial guess at 16.5s - Starting SCF solution at 14.1s + Starting SCF solution at 16.6s Final RHF results ------------------ - Total SCF energy = -269.270006086908 - One-electron energy = -951.041402440256 - Two-electron energy = 384.943929357811 - Nuclear repulsion energy = 296.827466995537 + Total SCF energy = -269.270006086910 + One-electron energy = -951.041402437740 + Two-electron energy = 384.943929356572 + Nuclear repulsion energy = 296.827466994258 - Time for solution = 0.8s + Time for solution = 0.7s Line search: @@ -3014,23 +3017,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45137314 -1.31558236 0.69933656 - 2 C 6.0000 0.45137314 -1.31558236 -0.69933656 - 3 C 6.0000 -0.44814346 -0.36342833 1.15934183 - 4 C 6.0000 -0.44814346 -0.36342833 -1.15934183 - 5 C 6.0000 -1.38079760 -0.05751013 0.00000000 - 6 C 6.0000 0.68491912 1.46205706 0.68629606 - 7 C 6.0000 0.68491912 1.46205706 -0.68629606 - 8 H 1.0000 -0.73760866 -0.24248802 -2.18306878 - 9 H 1.0000 -0.73760866 -0.24248802 2.18306878 - 10 H 1.0000 -1.82545576 0.92355300 0.00000000 - 11 H 1.0000 1.55768151 1.17024609 -1.23379732 - 12 H 1.0000 1.55768151 1.17024609 1.23379732 - 13 H 1.0000 1.12959914 -1.87010408 -1.31345629 - 14 H 1.0000 1.12959914 -1.87010408 1.31345629 - 15 H 1.0000 -2.17550369 -0.80499384 0.00000000 - 16 H 1.0000 -0.00755563 2.08305616 1.22358644 - 17 H 1.0000 -0.00755563 2.08305616 -1.22358644 + 1 C 6.0000 -0.45137314 1.31558236 0.69933656 + 2 C 6.0000 -0.45137314 1.31558236 -0.69933656 + 3 C 6.0000 0.44814346 0.36342833 1.15934183 + 4 C 6.0000 0.44814346 0.36342833 -1.15934183 + 5 C 6.0000 1.38079760 0.05751013 0.00000000 + 6 C 6.0000 -0.68491912 -1.46205706 0.68629606 + 7 C 6.0000 -0.68491912 -1.46205706 -0.68629606 + 8 H 1.0000 0.73760866 0.24248802 -2.18306878 + 9 H 1.0000 0.73760866 0.24248802 2.18306878 + 10 H 1.0000 1.82545576 -0.92355300 0.00000000 + 11 H 1.0000 -1.55768151 -1.17024609 -1.23379732 + 12 H 1.0000 -1.55768151 -1.17024609 1.23379732 + 13 H 1.0000 -1.12959914 1.87010408 -1.31345629 + 14 H 1.0000 -1.12959914 1.87010408 1.31345629 + 15 H 1.0000 2.17550369 0.80499384 0.00000000 + 16 H 1.0000 0.00755563 -2.08305616 1.22358644 + 17 H 1.0000 0.00755563 -2.08305616 -1.22358644 Atomic Mass ----------- @@ -3039,13 +3042,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.8644401858 + Effective nuclear repulsion energy (a.u.) 296.8644401845 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2716040219 -1.0365618109 0.0000000000 + 0.2716040220 1.0365618115 0.0000000000 Symmetry information -------------------- @@ -3074,26 +3077,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 15.2s + Forming initial guess at 17.8s - Starting SCF solution at 15.2s + Starting SCF solution at 17.9s Final RHF results ------------------ - Total SCF energy = -269.270014385937 - One-electron energy = -951.114021053101 - Two-electron energy = 384.979566481333 - Nuclear repulsion energy = 296.864440185831 + Total SCF energy = -269.270014385935 + One-electron energy = -951.114021050508 + Two-electron energy = 384.979566480049 + Nuclear repulsion energy = 296.864440184524 Time for solution = 0.7s @@ -3107,28 +3110,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.852972 -2.486090 1.321554 0.000304 -0.000936 -0.000308 - 2 C 0.852972 -2.486090 -1.321554 0.000304 -0.000936 0.000308 - 3 C -0.846868 -0.686780 2.190838 0.000308 0.001398 0.002537 - 4 C -0.846868 -0.686780 -2.190838 0.000308 0.001398 -0.002537 - 5 C -2.609329 -0.108678 0.000000 0.001951 -0.001081 0.000000 - 6 C 1.294309 2.762887 1.296912 0.001027 0.002253 -0.002455 - 7 C 1.294309 2.762887 -1.296912 0.001027 0.002253 0.002455 - 8 H -1.393878 -0.458236 -4.125402 -0.001225 -0.001149 -0.000136 - 9 H -1.393878 -0.458236 4.125402 -0.001225 -0.001149 0.000136 - 10 H -3.449611 1.745262 0.000000 -0.000604 -0.000174 0.000000 - 11 H 2.943591 2.211444 -2.331539 -0.000252 -0.001296 -0.000468 - 12 H 2.943591 2.211444 2.331539 -0.000252 -0.001296 0.000468 - 13 H 2.134633 -3.533984 -2.482072 0.000178 -0.000099 -0.000003 - 14 H 2.134633 -3.533984 2.482072 0.000178 -0.000099 0.000003 - 15 H -4.111106 -1.521218 0.000000 -0.000714 0.000799 0.000000 - 16 H -0.014278 3.936405 2.312243 -0.000656 0.000058 -0.000045 - 17 H -0.014278 3.936405 -2.312243 -0.000656 0.000058 0.000045 + 1 C -0.852972 2.486090 1.321554 -0.000304 0.000936 -0.000308 + 2 C -0.852972 2.486090 -1.321554 -0.000304 0.000936 0.000308 + 3 C 0.846868 0.686780 2.190838 -0.000308 -0.001398 0.002537 + 4 C 0.846868 0.686780 -2.190838 -0.000308 -0.001398 -0.002537 + 5 C 2.609329 0.108678 0.000000 -0.001951 0.001081 0.000000 + 6 C -1.294309 -2.762887 1.296912 -0.001027 -0.002253 -0.002455 + 7 C -1.294309 -2.762887 -1.296912 -0.001027 -0.002253 0.002455 + 8 H 1.393878 0.458236 -4.125402 0.001225 0.001149 -0.000136 + 9 H 1.393878 0.458236 4.125402 0.001225 0.001149 0.000136 + 10 H 3.449611 -1.745262 0.000000 0.000604 0.000174 0.000000 + 11 H -2.943591 -2.211444 -2.331539 0.000252 0.001296 -0.000468 + 12 H -2.943591 -2.211444 2.331539 0.000252 0.001296 0.000468 + 13 H -2.134633 3.533984 -2.482072 -0.000178 0.000099 -0.000003 + 14 H -2.134633 3.533984 2.482072 -0.000178 0.000099 0.000003 + 15 H 4.111106 1.521218 0.000000 0.000714 -0.000799 0.000000 + 16 H 0.014278 -3.936405 2.312243 0.000656 -0.000058 -0.000045 + 17 H 0.014278 -3.936405 -2.312243 0.000656 -0.000058 0.000045 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -269.27001439 -3.2D-04 0.00122 0.00028 0.01814 0.05447 16.5 +@ 5 -269.27001439 -3.2D-04 0.00122 0.00028 0.01814 0.05447 19.3 ok Internal coordinate gradient before constraints @@ -3408,16 +3411,16 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 16.8s + Forming initial guess at 19.6s - Starting SCF solution at 16.8s + Starting SCF solution at 19.6s @@ -3425,9 +3428,9 @@ task scf saddle # go for the TS ------------------ Total SCF energy = -269.270099556129 - One-electron energy = -951.345068952847 - Two-electron energy = 385.093336093580 - Nuclear repulsion energy = 296.981633303138 + One-electron energy = -951.345068952266 + Two-electron energy = 385.093336093288 + Nuclear repulsion energy = 296.981633302849 Time for solution = 0.7s @@ -3448,23 +3451,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.44793929 -1.31597714 0.69897491 - 2 C 6.0000 0.44793929 -1.31597714 -0.69897491 - 3 C 6.0000 -0.45009355 -0.36609466 1.15549754 - 4 C 6.0000 -0.45009355 -0.36609466 -1.15549754 - 5 C 6.0000 -1.38482775 -0.05895625 0.00000000 - 6 C 6.0000 0.68412639 1.46008422 0.68793382 - 7 C 6.0000 0.68412639 1.46008422 -0.68793382 - 8 H 1.0000 -0.72901916 -0.23771235 -2.18064845 - 9 H 1.0000 -0.72901916 -0.23771235 2.18064845 - 10 H 1.0000 -1.82243867 0.92475605 0.00000000 - 11 H 1.0000 1.56204023 1.17454933 -1.22962342 - 12 H 1.0000 1.56204023 1.17454933 1.22962342 - 13 H 1.0000 1.12774718 -1.86627426 -1.31452779 - 14 H 1.0000 1.12774718 -1.86627426 1.31452779 - 15 H 1.0000 -2.17975840 -0.80672622 0.00000000 - 16 H 1.0000 -0.00984133 2.07616911 1.22747116 - 17 H 1.0000 -0.00984133 2.07616911 -1.22747116 + 1 C 6.0000 -0.44793929 1.31597714 0.69897491 + 2 C 6.0000 -0.44793929 1.31597714 -0.69897491 + 3 C 6.0000 0.45009355 0.36609466 1.15549754 + 4 C 6.0000 0.45009355 0.36609466 -1.15549754 + 5 C 6.0000 1.38482775 0.05895625 0.00000000 + 6 C 6.0000 -0.68412639 -1.46008422 0.68793382 + 7 C 6.0000 -0.68412639 -1.46008422 -0.68793382 + 8 H 1.0000 0.72901916 0.23771235 -2.18064845 + 9 H 1.0000 0.72901916 0.23771235 2.18064845 + 10 H 1.0000 1.82243867 -0.92475605 0.00000000 + 11 H 1.0000 -1.56204023 -1.17454933 -1.22962342 + 12 H 1.0000 -1.56204023 -1.17454933 1.22962342 + 13 H 1.0000 -1.12774718 1.86627426 -1.31452779 + 14 H 1.0000 -1.12774718 1.86627426 1.31452779 + 15 H 1.0000 2.17975840 0.80672622 0.00000000 + 16 H 1.0000 0.00984133 -2.07616911 1.22747116 + 17 H 1.0000 0.00984133 -2.07616911 -1.22747116 Atomic Mass ----------- @@ -3473,13 +3476,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 297.0491859364 + Effective nuclear repulsion energy (a.u.) 297.0491859428 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4264056051 -1.1453536419 0.0000000000 + 0.4264056102 1.1453536455 0.0000000000 Symmetry information -------------------- @@ -3508,28 +3511,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 17.8s + Forming initial guess at 20.8s - Starting SCF solution at 17.8s + Starting SCF solution at 20.8s Final RHF results ------------------ - Total SCF energy = -269.270112469057 - One-electron energy = -951.478177632817 - Two-electron energy = 385.158879227399 - Nuclear repulsion energy = 297.049185936361 + Total SCF energy = -269.270112469056 + One-electron energy = -951.478177645523 + Two-electron energy = 385.158879233657 + Nuclear repulsion energy = 297.049185942810 - Time for solution = 0.7s + Time for solution = 0.6s NWChem Gradients Module @@ -3541,28 +3544,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.846483 -2.486836 1.320871 -0.001313 0.000672 -0.000304 - 2 C 0.846483 -2.486836 -1.320871 -0.001313 0.000672 0.000304 - 3 C -0.850553 -0.691819 2.183574 0.001012 -0.000464 -0.001177 - 4 C -0.850553 -0.691819 -2.183574 0.001012 -0.000464 0.001177 - 5 C -2.616945 -0.111411 0.000000 0.000911 -0.001069 0.000000 - 6 C 1.292811 2.759159 1.300006 0.001002 0.002098 0.001985 - 7 C 1.292811 2.759159 -1.300006 0.001002 0.002098 -0.001985 - 8 H -1.377646 -0.449211 -4.120828 -0.000325 -0.000825 0.000148 - 9 H -1.377646 -0.449211 4.120828 -0.000325 -0.000825 -0.000148 - 10 H -3.443910 1.747536 0.000000 0.000126 -0.000080 0.000000 - 11 H 2.951828 2.219576 -2.323651 -0.000214 -0.000806 0.000182 - 12 H 2.951828 2.219576 2.323651 -0.000214 -0.000806 -0.000182 - 13 H 2.131133 -3.526747 -2.484097 0.000042 0.000161 0.000048 - 14 H 2.131133 -3.526747 2.484097 0.000042 0.000161 -0.000048 - 15 H -4.119146 -1.524492 0.000000 -0.000723 0.000134 0.000000 - 16 H -0.018597 3.923391 2.319584 -0.000362 -0.000329 -0.000121 - 17 H -0.018597 3.923391 -2.319584 -0.000362 -0.000329 0.000121 + 1 C -0.846483 2.486836 1.320871 0.001313 -0.000672 -0.000304 + 2 C -0.846483 2.486836 -1.320871 0.001313 -0.000672 0.000304 + 3 C 0.850553 0.691819 2.183574 -0.001012 0.000464 -0.001177 + 4 C 0.850553 0.691819 -2.183574 -0.001012 0.000464 0.001177 + 5 C 2.616945 0.111411 0.000000 -0.000911 0.001069 0.000000 + 6 C -1.292811 -2.759159 1.300006 -0.001002 -0.002098 0.001985 + 7 C -1.292811 -2.759159 -1.300006 -0.001002 -0.002098 -0.001985 + 8 H 1.377646 0.449211 -4.120828 0.000325 0.000825 0.000148 + 9 H 1.377646 0.449211 4.120828 0.000325 0.000825 -0.000148 + 10 H 3.443910 -1.747536 0.000000 -0.000126 0.000080 0.000000 + 11 H -2.951828 -2.219576 -2.323651 0.000214 0.000806 0.000182 + 12 H -2.951828 -2.219576 2.323651 0.000214 0.000806 -0.000182 + 13 H -2.131133 3.526747 -2.484097 -0.000042 -0.000161 0.000048 + 14 H -2.131133 3.526747 2.484097 -0.000042 -0.000161 -0.000048 + 15 H 4.119146 1.524492 0.000000 0.000723 -0.000134 0.000000 + 16 H 0.018597 -3.923391 2.319584 0.000362 0.000329 -0.000121 + 17 H 0.018597 -3.923391 -2.319584 0.000362 0.000329 0.000121 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -269.27011247 -9.8D-05 0.00144 0.00028 0.00664 0.01625 19.1 +@ 6 -269.27011247 -9.8D-05 0.00144 0.00028 0.00664 0.01625 22.3 ok Internal coordinate gradient before constraints @@ -3842,26 +3845,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 19.3s + Forming initial guess at 22.6s - Starting SCF solution at 19.4s + Starting SCF solution at 22.6s Final RHF results ------------------ - Total SCF energy = -269.270151168969 - One-electron energy = -951.266137022117 - Two-electron energy = 385.054499169812 - Nuclear repulsion energy = 296.941486683336 + Total SCF energy = -269.270151168967 + One-electron energy = -951.266137021448 + Two-electron energy = 385.054499169485 + Nuclear repulsion energy = 296.941486682996 Time for solution = 0.7s @@ -3882,23 +3885,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.44714932 -1.31898488 0.69926139 - 2 C 6.0000 0.44714932 -1.31898488 -0.69926139 - 3 C 6.0000 -0.45247429 -0.36722681 1.15678993 - 4 C 6.0000 -0.45247429 -0.36722681 -1.15678993 - 5 C 6.0000 -1.38714500 -0.05975213 0.00000000 - 6 C 6.0000 0.68280469 1.45785749 0.68752569 - 7 C 6.0000 0.68280469 1.45785749 -0.68752569 - 8 H 1.0000 -0.72796238 -0.23494651 -2.18254919 - 9 H 1.0000 -0.72796238 -0.23494651 2.18254919 - 10 H 1.0000 -1.82221753 0.92508298 0.00000000 - 11 H 1.0000 1.56542140 1.18246288 -1.22684620 - 12 H 1.0000 1.56542140 1.18246288 1.22684620 - 13 H 1.0000 1.12662924 -1.86885037 -1.31552609 - 14 H 1.0000 1.12662924 -1.86885037 1.31552609 - 15 H 1.0000 -2.17857822 -0.80997092 0.00000000 - 16 H 1.0000 -0.00821097 2.07628925 1.22767218 - 17 H 1.0000 -0.00821097 2.07628925 -1.22767218 + 1 C 6.0000 -0.44714932 1.31898488 0.69926139 + 2 C 6.0000 -0.44714932 1.31898488 -0.69926139 + 3 C 6.0000 0.45247429 0.36722681 1.15678993 + 4 C 6.0000 0.45247429 0.36722681 -1.15678993 + 5 C 6.0000 1.38714500 0.05975213 0.00000000 + 6 C 6.0000 -0.68280469 -1.45785749 0.68752569 + 7 C 6.0000 -0.68280469 -1.45785749 -0.68752569 + 8 H 1.0000 0.72796238 0.23494651 -2.18254919 + 9 H 1.0000 0.72796238 0.23494651 2.18254919 + 10 H 1.0000 1.82221753 -0.92508298 0.00000000 + 11 H 1.0000 -1.56542140 -1.18246288 -1.22684620 + 12 H 1.0000 -1.56542140 -1.18246288 1.22684620 + 13 H 1.0000 -1.12662924 1.86885037 -1.31552609 + 14 H 1.0000 -1.12662924 1.86885037 1.31552609 + 15 H 1.0000 2.17857822 0.80997092 0.00000000 + 16 H 1.0000 0.00821097 -2.07628925 1.22767218 + 17 H 1.0000 0.00821097 -2.07628925 -1.22767218 Atomic Mass ----------- @@ -3907,13 +3910,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.8852612514 + Effective nuclear repulsion energy (a.u.) 296.8852612540 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5331946731 -1.2731849280 0.0000000000 + 0.5331946661 1.2731849208 0.0000000000 Symmetry information -------------------- @@ -3942,26 +3945,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 20.3s + Forming initial guess at 23.8s - Starting SCF solution at 20.4s + Starting SCF solution at 23.8s Final RHF results ------------------ - Total SCF energy = -269.270156372108 - One-electron energy = -951.155393966132 - Two-electron energy = 384.999976342619 - Nuclear repulsion energy = 296.885261251405 + Total SCF energy = -269.270156372109 + One-electron energy = -951.155393971213 + Two-electron energy = 384.999976345121 + Nuclear repulsion energy = 296.885261253983 Time for solution = 0.7s @@ -3975,28 +3978,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.844990 -2.492520 1.321412 0.000175 -0.000631 0.000141 - 2 C 0.844990 -2.492520 -1.321412 0.000175 -0.000631 -0.000141 - 3 C -0.855052 -0.693958 2.186016 -0.001188 -0.000334 0.000327 - 4 C -0.855052 -0.693958 -2.186016 -0.001188 -0.000334 -0.000327 - 5 C -2.621324 -0.112915 0.000000 -0.000392 -0.000757 0.000000 - 6 C 1.290314 2.754951 1.299235 0.000841 0.001818 0.000491 - 7 C 1.290314 2.754951 -1.299235 0.000841 0.001818 -0.000491 - 8 H -1.375649 -0.443985 -4.124420 -0.000052 -0.000467 -0.000099 - 9 H -1.375649 -0.443985 4.124420 -0.000052 -0.000467 0.000099 - 10 H -3.443492 1.748153 0.000000 0.000555 0.000223 0.000000 - 11 H 2.958218 2.234531 -2.318403 -0.000075 -0.000049 0.000372 - 12 H 2.958218 2.234531 2.318403 -0.000075 -0.000049 -0.000372 - 13 H 2.129021 -3.531615 -2.485984 0.000002 0.000176 -0.000029 - 14 H 2.129021 -3.531615 2.485984 0.000002 0.000176 0.000029 - 15 H -4.116916 -1.530623 0.000000 0.000137 0.000022 0.000000 - 16 H -0.015516 3.923618 2.319964 0.000147 -0.000256 -0.000109 - 17 H -0.015516 3.923618 -2.319964 0.000147 -0.000256 0.000109 + 1 C -0.844990 2.492520 1.321412 -0.000175 0.000631 0.000141 + 2 C -0.844990 2.492520 -1.321412 -0.000175 0.000631 -0.000141 + 3 C 0.855052 0.693958 2.186016 0.001188 0.000334 0.000327 + 4 C 0.855052 0.693958 -2.186016 0.001188 0.000334 -0.000327 + 5 C 2.621324 0.112915 0.000000 0.000392 0.000757 0.000000 + 6 C -1.290314 -2.754951 1.299235 -0.000841 -0.001818 0.000491 + 7 C -1.290314 -2.754951 -1.299235 -0.000841 -0.001818 -0.000491 + 8 H 1.375649 0.443985 -4.124420 0.000052 0.000467 -0.000099 + 9 H 1.375649 0.443985 4.124420 0.000052 0.000467 0.000099 + 10 H 3.443492 -1.748153 0.000000 -0.000555 -0.000223 0.000000 + 11 H -2.958218 -2.234531 -2.318403 0.000075 0.000049 0.000372 + 12 H -2.958218 -2.234531 2.318403 0.000075 0.000049 -0.000372 + 13 H -2.129021 3.531615 -2.485984 -0.000002 -0.000176 -0.000029 + 14 H -2.129021 3.531615 2.485984 -0.000002 -0.000176 0.000029 + 15 H 4.116916 1.530623 0.000000 -0.000137 -0.000022 0.000000 + 16 H 0.015516 -3.923618 2.319964 -0.000147 0.000256 -0.000109 + 17 H 0.015516 -3.923618 -2.319964 -0.000147 0.000256 0.000109 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -269.27015637 -4.4D-05 0.00040 0.00010 0.00443 0.01496 21.7 +@ 7 -269.27015637 -4.4D-05 0.00040 0.00010 0.00443 0.01496 25.3 ok ok Internal coordinate gradient before constraints @@ -4276,28 +4279,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 21.9s + Forming initial guess at 25.6s - Starting SCF solution at 21.9s + Starting SCF solution at 25.6s Final RHF results ------------------ - Total SCF energy = -269.270164468855 - One-electron energy = -951.265768268280 - Two-electron energy = 385.054571729875 - Nuclear repulsion energy = 296.941032069550 + Total SCF energy = -269.270164468857 + One-electron energy = -951.265768265664 + Two-electron energy = 385.054571728585 + Nuclear repulsion energy = 296.941032068223 - Time for solution = 0.7s + Time for solution = 0.6s Line search: @@ -4316,23 +4319,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.44721530 -1.31846050 0.69932398 - 2 C 6.0000 0.44721530 -1.31846050 -0.69932398 - 3 C 6.0000 -0.45244391 -0.36854390 1.15670501 - 4 C 6.0000 -0.45244391 -0.36854390 -1.15670501 - 5 C 6.0000 -1.38700499 -0.05892205 0.00000000 - 6 C 6.0000 0.68306168 1.45620035 0.68666720 - 7 C 6.0000 0.68306168 1.45620035 -0.68666720 - 8 H 1.0000 -0.72726863 -0.23252881 -2.18203101 - 9 H 1.0000 -0.72726863 -0.23252881 2.18203101 - 10 H 1.0000 -1.82210785 0.92591859 0.00000000 - 11 H 1.0000 1.56484068 1.18231004 -1.22903405 - 12 H 1.0000 1.56484068 1.18231004 1.22903405 - 13 H 1.0000 1.12763641 -1.86821243 -1.31491602 - 14 H 1.0000 1.12763641 -1.86821243 1.31491602 - 15 H 1.0000 -2.17934570 -0.80839338 0.00000000 - 16 H 1.0000 -0.00942561 2.07421470 1.22652318 - 17 H 1.0000 -0.00942561 2.07421470 -1.22652318 + 1 C 6.0000 -0.44721530 1.31846050 0.69932398 + 2 C 6.0000 -0.44721530 1.31846050 -0.69932398 + 3 C 6.0000 0.45244391 0.36854390 1.15670501 + 4 C 6.0000 0.45244391 0.36854390 -1.15670501 + 5 C 6.0000 1.38700499 0.05892205 0.00000000 + 6 C 6.0000 -0.68306168 -1.45620035 0.68666720 + 7 C 6.0000 -0.68306168 -1.45620035 -0.68666720 + 8 H 1.0000 0.72726863 0.23252881 -2.18203101 + 9 H 1.0000 0.72726863 0.23252881 2.18203101 + 10 H 1.0000 1.82210785 -0.92591859 0.00000000 + 11 H 1.0000 -1.56484068 -1.18231004 -1.22903405 + 12 H 1.0000 -1.56484068 -1.18231004 1.22903405 + 13 H 1.0000 -1.12763641 1.86821243 -1.31491602 + 14 H 1.0000 -1.12763641 1.86821243 1.31491602 + 15 H 1.0000 2.17934570 0.80839338 0.00000000 + 16 H 1.0000 0.00942561 -2.07421470 1.22652318 + 17 H 1.0000 0.00942561 -2.07421470 -1.22652318 Atomic Mass ----------- @@ -4341,13 +4344,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9686860775 + Effective nuclear repulsion energy (a.u.) 296.9686860723 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5251944970 -1.3116375817 0.0000000000 + 0.5251944991 1.3116375832 0.0000000000 Symmetry information -------------------- @@ -4376,28 +4379,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 22.9s + Forming initial guess at 26.7s - Starting SCF solution at 22.9s + Starting SCF solution at 26.8s Final RHF results ------------------ - Total SCF energy = -269.270165466218 - One-electron energy = -951.320488962162 - Two-electron energy = 385.081637418484 - Nuclear repulsion energy = 296.968686077460 + Total SCF energy = -269.270165466219 + One-electron energy = -951.320488951981 + Two-electron energy = 385.081637413463 + Nuclear repulsion energy = 296.968686072300 - Time for solution = 0.7s + Time for solution = 0.6s NWChem Gradients Module @@ -4409,28 +4412,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.845114 -2.491529 1.321531 -0.000152 -0.000006 -0.000155 - 2 C 0.845114 -2.491529 -1.321531 -0.000152 -0.000006 0.000155 - 3 C -0.854995 -0.696447 2.185856 -0.000453 -0.000886 0.000121 - 4 C -0.854995 -0.696447 -2.185856 -0.000453 -0.000886 -0.000121 - 5 C -2.621059 -0.111347 0.000000 -0.000488 -0.000136 0.000000 - 6 C 1.290799 2.751820 1.297613 0.000554 0.000981 -0.001071 - 7 C 1.290799 2.751820 -1.297613 0.000554 0.000981 0.001071 - 8 H -1.374338 -0.439416 -4.123441 -0.000103 -0.000224 0.000004 - 9 H -1.374338 -0.439416 4.123441 -0.000103 -0.000224 -0.000004 - 10 H -3.443285 1.749732 0.000000 0.000360 0.000201 0.000000 - 11 H 2.957120 2.234242 -2.322538 0.000124 0.000019 -0.000025 - 12 H 2.957120 2.234242 2.322538 0.000124 0.000019 0.000025 - 13 H 2.130924 -3.530410 -2.484831 0.000097 0.000073 -0.000035 - 14 H 2.130924 -3.530410 2.484831 0.000097 0.000073 0.000035 - 15 H -4.118366 -1.527642 0.000000 0.000078 0.000026 0.000000 - 16 H -0.017812 3.919697 2.317793 -0.000042 -0.000003 0.000098 - 17 H -0.017812 3.919697 -2.317793 -0.000042 -0.000003 -0.000098 + 1 C -0.845114 2.491529 1.321531 0.000152 0.000006 -0.000155 + 2 C -0.845114 2.491529 -1.321531 0.000152 0.000006 0.000155 + 3 C 0.854995 0.696447 2.185856 0.000453 0.000886 0.000121 + 4 C 0.854995 0.696447 -2.185856 0.000453 0.000886 -0.000121 + 5 C 2.621059 0.111347 0.000000 0.000488 0.000136 0.000000 + 6 C -1.290799 -2.751820 1.297613 -0.000554 -0.000981 -0.001071 + 7 C -1.290799 -2.751820 -1.297613 -0.000554 -0.000981 0.001071 + 8 H 1.374338 0.439416 -4.123441 0.000103 0.000224 0.000004 + 9 H 1.374338 0.439416 4.123441 0.000103 0.000224 -0.000004 + 10 H 3.443285 -1.749732 0.000000 -0.000360 -0.000201 0.000000 + 11 H -2.957120 -2.234242 -2.322538 -0.000124 -0.000019 -0.000025 + 12 H -2.957120 -2.234242 2.322538 -0.000124 -0.000019 0.000025 + 13 H -2.130924 3.530410 -2.484831 -0.000097 -0.000073 -0.000035 + 14 H -2.130924 3.530410 2.484831 -0.000097 -0.000073 0.000035 + 15 H 4.118366 1.527642 0.000000 -0.000078 -0.000026 0.000000 + 16 H 0.017812 -3.919697 2.317793 0.000042 0.000003 0.000098 + 17 H 0.017812 -3.919697 -2.317793 0.000042 0.000003 -0.000098 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -269.27016547 -9.1D-06 0.00056 0.00007 0.00200 0.00457 24.1 +@ 8 -269.27016547 -9.1D-06 0.00056 0.00007 0.00200 0.00457 28.2 ok Internal coordinate gradient before constraints @@ -4710,26 +4713,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 24.3s + Forming initial guess at 28.4s - Starting SCF solution at 24.3s + Starting SCF solution at 28.4s Final RHF results ------------------ - Total SCF energy = -269.270167940594 - One-electron energy = -951.247832207091 - Two-electron energy = 385.045747309965 - Nuclear repulsion energy = 296.931916956531 + Total SCF energy = -269.270167940596 + One-electron energy = -951.247832204746 + Two-electron energy = 385.045747308809 + Nuclear repulsion energy = 296.931916955342 Time for solution = 0.6s @@ -4750,23 +4753,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.44726389 -1.31862377 0.69943195 - 2 C 6.0000 0.44726389 -1.31862377 -0.69943195 - 3 C 6.0000 -0.45232931 -0.36849603 1.15706950 - 4 C 6.0000 -0.45232931 -0.36849603 -1.15706950 - 5 C 6.0000 -1.38722542 -0.05955482 0.00000000 - 6 C 6.0000 0.68359906 1.45603512 0.68722594 - 7 C 6.0000 0.68359906 1.45603512 -0.68722594 - 8 H 1.0000 -0.72698917 -0.23089991 -2.18222270 - 9 H 1.0000 -0.72698917 -0.23089991 2.18222270 - 10 H 1.0000 -1.82396654 0.92450571 0.00000000 - 11 H 1.0000 1.56475685 1.18259962 -1.23064708 - 12 H 1.0000 1.56475685 1.18259962 1.23064708 - 13 H 1.0000 1.12745008 -1.86900816 -1.31463169 - 14 H 1.0000 1.12745008 -1.86900816 1.31463169 - 15 H 1.0000 -2.17947852 -0.80930908 0.00000000 - 16 H 1.0000 -0.00902951 2.07485325 1.22600243 - 17 H 1.0000 -0.00902951 2.07485325 -1.22600243 + 1 C 6.0000 -0.44726389 1.31862377 0.69943195 + 2 C 6.0000 -0.44726389 1.31862377 -0.69943195 + 3 C 6.0000 0.45232931 0.36849603 1.15706950 + 4 C 6.0000 0.45232931 0.36849603 -1.15706950 + 5 C 6.0000 1.38722542 0.05955482 0.00000000 + 6 C 6.0000 -0.68359906 -1.45603512 0.68722594 + 7 C 6.0000 -0.68359906 -1.45603512 -0.68722594 + 8 H 1.0000 0.72698917 0.23089991 -2.18222270 + 9 H 1.0000 0.72698917 0.23089991 2.18222270 + 10 H 1.0000 1.82396655 -0.92450571 0.00000000 + 11 H 1.0000 -1.56475685 -1.18259962 -1.23064708 + 12 H 1.0000 -1.56475685 -1.18259962 1.23064708 + 13 H 1.0000 -1.12745008 1.86900816 -1.31463169 + 14 H 1.0000 -1.12745008 1.86900816 1.31463169 + 15 H 1.0000 2.17947852 0.80930908 0.00000000 + 16 H 1.0000 0.00902951 -2.07485325 1.22600243 + 17 H 1.0000 0.00902951 -2.07485325 -1.22600243 Atomic Mass ----------- @@ -4775,13 +4778,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9153995232 + Effective nuclear repulsion energy (a.u.) 296.9153994917 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5140383898 -1.3229194647 0.0000000000 + 0.5140383849 1.3229194737 0.0000000000 Symmetry information -------------------- @@ -4810,26 +4813,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 25.1s + Forming initial guess at 29.4s - Starting SCF solution at 25.2s + Starting SCF solution at 29.4s Final RHF results ------------------ - Total SCF energy = -269.270168198752 - One-electron energy = -951.215191578958 - Two-electron energy = 385.029623856968 - Nuclear repulsion energy = 296.915399523239 + Total SCF energy = -269.270168198748 + One-electron energy = -951.215191516559 + Two-electron energy = 385.029623826146 + Nuclear repulsion energy = 296.915399491665 Time for solution = 0.6s @@ -4843,28 +4846,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.845206 -2.491838 1.321735 -0.000056 -0.000002 0.000085 - 2 C 0.845206 -2.491838 -1.321735 -0.000056 -0.000002 -0.000085 - 3 C -0.854778 -0.696357 2.186544 -0.000484 -0.001110 0.000471 - 4 C -0.854778 -0.696357 -2.186544 -0.000484 -0.001110 -0.000471 - 5 C -2.621476 -0.112542 0.000000 -0.000477 -0.000121 0.000000 - 6 C 1.291815 2.751507 1.298669 0.000770 0.001061 -0.000120 - 7 C 1.291815 2.751507 -1.298669 0.000770 0.001061 0.000120 - 8 H -1.373810 -0.436338 -4.123803 -0.000105 -0.000070 0.000009 - 9 H -1.373810 -0.436338 4.123803 -0.000105 -0.000070 -0.000009 - 10 H -3.446797 1.747062 0.000000 0.000224 0.000062 0.000000 - 11 H 2.956962 2.234789 -2.325586 0.000019 0.000069 -0.000112 - 12 H 2.956962 2.234789 2.325586 0.000019 0.000069 0.000112 - 13 H 2.130572 -3.531913 -2.484294 0.000054 0.000045 0.000009 - 14 H 2.130572 -3.531913 2.484294 0.000054 0.000045 -0.000009 - 15 H -4.118617 -1.529372 0.000000 -0.000072 0.000065 0.000000 - 16 H -0.017063 3.920904 2.316809 -0.000035 0.000003 0.000086 - 17 H -0.017063 3.920904 -2.316809 -0.000035 0.000003 -0.000086 + 1 C -0.845206 2.491838 1.321735 0.000056 0.000002 0.000085 + 2 C -0.845206 2.491838 -1.321735 0.000056 0.000002 -0.000085 + 3 C 0.854778 0.696357 2.186544 0.000484 0.001110 0.000471 + 4 C 0.854778 0.696357 -2.186544 0.000484 0.001110 -0.000471 + 5 C 2.621476 0.112542 0.000000 0.000477 0.000121 0.000000 + 6 C -1.291815 -2.751507 1.298669 -0.000770 -0.001061 -0.000120 + 7 C -1.291815 -2.751507 -1.298669 -0.000770 -0.001061 0.000120 + 8 H 1.373810 0.436338 -4.123803 0.000105 0.000070 0.000009 + 9 H 1.373810 0.436338 4.123803 0.000105 0.000070 -0.000009 + 10 H 3.446797 -1.747062 0.000000 -0.000224 -0.000062 0.000000 + 11 H -2.956962 -2.234789 -2.325586 -0.000019 -0.000069 -0.000112 + 12 H -2.956962 -2.234789 2.325586 -0.000019 -0.000069 0.000112 + 13 H -2.130572 3.531913 -2.484294 -0.000054 -0.000045 0.000009 + 14 H -2.130572 3.531913 2.484294 -0.000054 -0.000045 -0.000009 + 15 H 4.118617 1.529372 0.000000 0.000072 -0.000065 0.000000 + 16 H 0.017063 -3.920904 2.316809 0.000035 -0.000003 0.000086 + 17 H 0.017063 -3.920904 -2.316809 0.000035 -0.000003 -0.000086 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -269.27016820 -2.7D-06 0.00033 0.00005 0.00125 0.00351 26.4 +@ 9 -269.27016820 -2.7D-06 0.00033 0.00005 0.00125 0.00351 30.8 ok ok Internal coordinate gradient before constraints @@ -5144,26 +5147,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 26.5s + Forming initial guess at 31.0s - Starting SCF solution at 26.5s + Starting SCF solution at 31.0s Final RHF results ------------------ - Total SCF energy = -269.270169438928 - One-electron energy = -951.239648482985 - Two-electron energy = 385.041721208903 - Nuclear repulsion energy = 296.927757835154 + Total SCF energy = -269.270169438925 + One-electron energy = -951.239648486057 + Two-electron energy = 385.041721210416 + Nuclear repulsion energy = 296.927757836716 Time for solution = 0.5s @@ -5184,23 +5187,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.44718902 -1.31869851 0.69936318 - 2 C 6.0000 0.44718902 -1.31869851 -0.69936318 - 3 C 6.0000 -0.45231202 -0.36833228 1.15687105 - 4 C 6.0000 -0.45231202 -0.36833228 -1.15687105 - 5 C 6.0000 -1.38675824 -0.05986912 0.00000000 - 6 C 6.0000 0.68355714 1.45623995 0.68704403 - 7 C 6.0000 0.68355714 1.45623995 -0.68704403 - 8 H 1.0000 -0.72635652 -0.22981674 -2.18202581 - 9 H 1.0000 -0.72635652 -0.22981674 2.18202581 - 10 H 1.0000 -1.82572927 0.92326818 0.00000000 - 11 H 1.0000 1.56460340 1.18218001 -1.22988488 - 12 H 1.0000 1.56460340 1.18218001 1.22988488 - 13 H 1.0000 1.12684422 -1.86975044 -1.31446876 - 14 H 1.0000 1.12684422 -1.86975044 1.31446876 - 15 H 1.0000 -2.17841519 -0.81040943 0.00000000 - 16 H 1.0000 -0.00868724 2.07596421 1.22487151 - 17 H 1.0000 -0.00868724 2.07596421 -1.22487151 + 1 C 6.0000 -0.44718902 1.31869851 0.69936318 + 2 C 6.0000 -0.44718902 1.31869851 -0.69936318 + 3 C 6.0000 0.45231202 0.36833227 1.15687105 + 4 C 6.0000 0.45231202 0.36833227 -1.15687105 + 5 C 6.0000 1.38675824 0.05986912 0.00000000 + 6 C 6.0000 -0.68355714 -1.45623995 0.68704403 + 7 C 6.0000 -0.68355714 -1.45623995 -0.68704403 + 8 H 1.0000 0.72635652 0.22981674 -2.18202581 + 9 H 1.0000 0.72635652 0.22981674 2.18202581 + 10 H 1.0000 1.82572928 -0.92326818 0.00000000 + 11 H 1.0000 -1.56460340 -1.18218001 -1.22988488 + 12 H 1.0000 -1.56460340 -1.18218001 1.22988488 + 13 H 1.0000 -1.12684422 1.86975044 -1.31446876 + 14 H 1.0000 -1.12684422 1.86975044 1.31446876 + 15 H 1.0000 2.17841519 0.81040943 0.00000000 + 16 H 1.0000 0.00868724 -2.07596422 1.22487151 + 17 H 1.0000 0.00868724 -2.07596422 -1.22487151 Atomic Mass ----------- @@ -5209,13 +5212,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9415609775 + Effective nuclear repulsion energy (a.u.) 296.9415610762 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5115044257 -1.3203361911 0.0000000000 + 0.5115044253 1.3203361756 0.0000000000 Symmetry information -------------------- @@ -5244,26 +5247,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 27.3s + Forming initial guess at 31.9s - Starting SCF solution at 27.3s + Starting SCF solution at 31.9s Final RHF results ------------------ - Total SCF energy = -269.270169918738 - One-electron energy = -951.266965067246 - Two-electron energy = 385.055234170964 - Nuclear repulsion energy = 296.941560977544 + Total SCF energy = -269.270169918735 + One-electron energy = -951.266965262334 + Two-electron energy = 385.055234267409 + Nuclear repulsion energy = 296.941561076191 Time for solution = 0.6s @@ -5277,28 +5280,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.845065 -2.491979 1.321605 -0.000012 -0.000005 -0.000022 - 2 C 0.845065 -2.491979 -1.321605 -0.000012 -0.000005 0.000022 - 3 C -0.854746 -0.696047 2.186169 -0.000689 -0.001114 0.000275 - 4 C -0.854746 -0.696047 -2.186169 -0.000689 -0.001114 -0.000275 - 5 C -2.620593 -0.113136 0.000000 0.000063 -0.000209 0.000000 - 6 C 1.291736 2.751894 1.298325 0.000762 0.001103 -0.000197 - 7 C 1.291736 2.751894 -1.298325 0.000762 0.001103 0.000197 - 8 H -1.372615 -0.434291 -4.123431 -0.000043 -0.000005 0.000020 - 9 H -1.372615 -0.434291 4.123431 -0.000043 -0.000005 -0.000020 - 10 H -3.450128 1.744724 0.000000 0.000057 0.000017 0.000000 - 11 H 2.956672 2.233996 -2.324145 -0.000065 0.000064 0.000075 - 12 H 2.956672 2.233996 2.324145 -0.000065 0.000064 -0.000075 - 13 H 2.129427 -3.533316 -2.483986 0.000014 0.000019 0.000045 - 14 H 2.129427 -3.533316 2.483986 0.000014 0.000019 -0.000045 - 15 H -4.116608 -1.531452 0.000000 -0.000113 0.000086 0.000000 - 16 H -0.016417 3.923004 2.314672 0.000030 -0.000009 -0.000122 - 17 H -0.016417 3.923004 -2.314672 0.000030 -0.000009 0.000122 + 1 C -0.845065 2.491979 1.321605 0.000012 0.000005 -0.000022 + 2 C -0.845065 2.491979 -1.321605 0.000012 0.000005 0.000022 + 3 C 0.854746 0.696047 2.186169 0.000689 0.001114 0.000275 + 4 C 0.854746 0.696047 -2.186169 0.000689 0.001114 -0.000275 + 5 C 2.620593 0.113136 0.000000 -0.000063 0.000209 0.000000 + 6 C -1.291736 -2.751894 1.298325 -0.000762 -0.001103 -0.000197 + 7 C -1.291736 -2.751894 -1.298325 -0.000762 -0.001103 0.000197 + 8 H 1.372615 0.434291 -4.123431 0.000043 0.000005 0.000020 + 9 H 1.372615 0.434291 4.123431 0.000043 0.000005 -0.000020 + 10 H 3.450128 -1.744724 0.000000 -0.000057 -0.000017 0.000000 + 11 H -2.956672 -2.233996 -2.324145 0.000065 -0.000064 0.000075 + 12 H -2.956672 -2.233996 2.324145 0.000065 -0.000064 -0.000075 + 13 H -2.129427 3.533316 -2.483986 -0.000014 -0.000019 0.000045 + 14 H -2.129427 3.533316 2.483986 -0.000014 -0.000019 -0.000045 + 15 H 4.116608 1.531452 0.000000 0.000113 -0.000086 0.000000 + 16 H 0.016417 -3.923004 2.314672 -0.000030 0.000009 -0.000122 + 17 H 0.016417 -3.923004 -2.314672 -0.000030 0.000009 0.000122 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -269.27016992 -1.7D-06 0.00011 0.00003 0.00117 0.00333 28.5 +@ 10 -269.27016992 -1.7D-06 0.00011 0.00003 0.00117 0.00333 33.3 ok ok ok Internal coordinate gradient before constraints @@ -5377,7 +5380,7 @@ task scf saddle # go for the TS 59 Torsion 1 3 6 12 -55.25679 -0.00001 60 Torsion 1 3 6 16 -170.79797 -0.00003 61 Torsion 1 3 5 4 -27.85874 0.00001 - 62 Torsion 1 3 5 10 -152.61196 0.00000 + 62 Torsion 1 3 5 10 -152.61197 0.00000 63 Torsion 1 3 5 15 84.40725 0.00002 64 Torsion 2 1 3 6 -73.31583 -0.00006 65 Torsion 2 1 3 5 18.70762 -0.00001 @@ -5386,7 +5389,7 @@ task scf saddle # go for the TS 68 Torsion 2 4 7 11 55.25679 0.00001 69 Torsion 2 4 7 17 170.79797 0.00003 70 Torsion 2 4 5 3 27.85874 -0.00001 - 71 Torsion 2 4 5 10 152.61196 0.00000 + 71 Torsion 2 4 5 10 152.61197 0.00000 72 Torsion 2 4 5 15 -84.40725 -0.00002 73 Torsion 3 6 7 4 0.00000 0.00000 74 Torsion 3 6 7 11 -104.62499 -0.00001 @@ -5508,7 +5511,7 @@ task scf saddle # go for the TS 59 Torsion 1 3 6 12 -55.25679 0.00000 60 Torsion 1 3 6 16 -170.79797 -0.00002 61 Torsion 1 3 5 4 -27.85874 -0.00001 - 62 Torsion 1 3 5 10 -152.61196 0.00002 + 62 Torsion 1 3 5 10 -152.61197 0.00002 63 Torsion 1 3 5 15 84.40725 0.00003 64 Torsion 2 1 3 6 -73.31583 0.00000 65 Torsion 2 1 3 5 18.70762 0.00000 @@ -5517,7 +5520,7 @@ task scf saddle # go for the TS 68 Torsion 2 4 7 11 55.25679 0.00000 69 Torsion 2 4 7 17 170.79797 0.00002 70 Torsion 2 4 5 3 27.85874 0.00001 - 71 Torsion 2 4 5 10 152.61196 -0.00002 + 71 Torsion 2 4 5 10 152.61197 -0.00002 72 Torsion 2 4 5 15 -84.40725 -0.00003 73 Torsion 3 6 7 4 0.00000 0.00000 74 Torsion 3 6 7 11 -104.62499 -0.00002 @@ -5578,16 +5581,16 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 28.6s + Forming initial guess at 33.4s - Starting SCF solution at 28.6s + Starting SCF solution at 33.4s @@ -5595,9 +5598,9 @@ task scf saddle # go for the TS ------------------ Total SCF energy = -269.270170413807 - One-electron energy = -951.260937054366 - Two-electron energy = 385.052312351930 - Nuclear repulsion energy = 296.938454288629 + One-electron energy = -951.260937081018 + Two-electron energy = 385.052312365093 + Nuclear repulsion energy = 296.938454302118 Time for solution = 0.6s @@ -5618,23 +5621,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.44715035 -1.31855242 0.69940286 - 2 C 6.0000 0.44715035 -1.31855242 -0.69940286 - 3 C 6.0000 -0.45236214 -0.36815216 1.15686742 - 4 C 6.0000 -0.45236214 -0.36815216 -1.15686742 - 5 C 6.0000 -1.38671052 -0.05967484 0.00000000 - 6 C 6.0000 0.68339064 1.45650146 0.68707513 - 7 C 6.0000 0.68339064 1.45650146 -0.68707513 - 8 H 1.0000 -0.72576639 -0.22958142 -2.18219406 - 9 H 1.0000 -0.72576639 -0.22958142 2.18219406 - 10 H 1.0000 -1.82695851 0.92293969 0.00000000 - 11 H 1.0000 1.56451438 1.18158059 -1.22980611 - 12 H 1.0000 1.56451438 1.18158059 1.22980611 - 13 H 1.0000 1.12646380 -1.86982655 -1.31479315 - 14 H 1.0000 1.12646380 -1.86982655 1.31479315 - 15 H 1.0000 -2.17749501 -0.81112145 0.00000000 - 16 H 1.0000 -0.00842197 2.07623984 1.22579257 - 17 H 1.0000 -0.00842197 2.07623984 -1.22579257 + 1 C 6.0000 -0.44715035 1.31855242 0.69940286 + 2 C 6.0000 -0.44715035 1.31855242 -0.69940286 + 3 C 6.0000 0.45236214 0.36815216 1.15686743 + 4 C 6.0000 0.45236214 0.36815216 -1.15686743 + 5 C 6.0000 1.38671052 0.05967484 0.00000000 + 6 C 6.0000 -0.68339064 -1.45650146 0.68707514 + 7 C 6.0000 -0.68339064 -1.45650146 -0.68707514 + 8 H 1.0000 0.72576638 0.22958142 -2.18219407 + 9 H 1.0000 0.72576638 0.22958142 2.18219407 + 10 H 1.0000 1.82695853 -0.92293968 0.00000000 + 11 H 1.0000 -1.56451437 -1.18158058 -1.22980611 + 12 H 1.0000 -1.56451437 -1.18158058 1.22980611 + 13 H 1.0000 -1.12646379 1.86982655 -1.31479315 + 14 H 1.0000 -1.12646379 1.86982655 1.31479315 + 15 H 1.0000 2.17749500 0.81112146 0.00000000 + 16 H 1.0000 0.00842196 -2.07623985 1.22579259 + 17 H 1.0000 0.00842196 -2.07623985 -1.22579259 Atomic Mass ----------- @@ -5643,13 +5646,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9356709952 + Effective nuclear repulsion energy (a.u.) 296.9356708091 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5158778220 -1.3073946450 0.0000000000 + 0.5158779178 1.3073943812 0.0000000000 Symmetry information -------------------- @@ -5678,16 +5681,16 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 29.4s + Forming initial guess at 34.4s - Starting SCF solution at 29.4s + Starting SCF solution at 34.4s @@ -5695,9 +5698,9 @@ task scf saddle # go for the TS ------------------ Total SCF energy = -269.270170551222 - One-electron energy = -951.255535015611 - Two-electron energy = 385.049693469159 - Nuclear repulsion energy = 296.935670995230 + One-electron energy = -951.255534651946 + Two-electron energy = 385.049693291649 + Nuclear repulsion energy = 296.935670809075 Time for solution = 0.5s @@ -5711,28 +5714,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.844992 -2.491703 1.321680 0.000004 0.000007 0.000002 - 2 C 0.844992 -2.491703 -1.321680 0.000004 0.000007 -0.000002 - 3 C -0.854840 -0.695707 2.186162 -0.000788 -0.001119 0.000260 - 4 C -0.854840 -0.695707 -2.186162 -0.000788 -0.001119 -0.000260 - 5 C -2.620503 -0.112769 0.000000 0.000179 -0.000102 0.000000 - 6 C 1.291421 2.752389 1.298384 0.000650 0.001095 -0.000277 - 7 C 1.291421 2.752389 -1.298384 0.000650 0.001095 0.000277 - 8 H -1.371500 -0.433846 -4.123749 0.000023 -0.000011 -0.000007 - 9 H -1.371500 -0.433846 4.123749 0.000023 -0.000011 0.000007 - 10 H -3.452451 1.744103 0.000000 -0.000032 0.000024 0.000000 - 11 H 2.956503 2.232864 -2.323997 0.000059 -0.000010 -0.000027 - 12 H 2.956503 2.232864 2.323997 0.000059 -0.000010 0.000027 - 13 H 2.128708 -3.533460 -2.484599 0.000022 -0.000010 -0.000007 - 14 H 2.128708 -3.533460 2.484599 0.000022 -0.000010 0.000007 - 15 H -4.114869 -1.532797 0.000000 -0.000044 0.000073 0.000000 - 16 H -0.015915 3.923524 2.316412 -0.000022 0.000051 0.000020 - 17 H -0.015915 3.923524 -2.316412 -0.000022 0.000051 -0.000020 + 1 C -0.844992 2.491703 1.321680 -0.000004 -0.000007 0.000002 + 2 C -0.844992 2.491703 -1.321680 -0.000004 -0.000007 -0.000002 + 3 C 0.854840 0.695707 2.186162 0.000788 0.001119 0.000260 + 4 C 0.854840 0.695707 -2.186162 0.000788 0.001119 -0.000260 + 5 C 2.620503 0.112769 0.000000 -0.000179 0.000102 0.000000 + 6 C -1.291421 -2.752389 1.298384 -0.000650 -0.001095 -0.000277 + 7 C -1.291421 -2.752389 -1.298384 -0.000650 -0.001095 0.000277 + 8 H 1.371500 0.433846 -4.123749 -0.000023 0.000011 -0.000007 + 9 H 1.371500 0.433846 4.123749 -0.000023 0.000011 0.000007 + 10 H 3.452451 -1.744103 0.000000 0.000032 -0.000024 0.000000 + 11 H -2.956503 -2.232864 -2.323997 -0.000059 0.000010 -0.000027 + 12 H -2.956503 -2.232864 2.323997 -0.000059 0.000010 0.000027 + 13 H -2.128708 3.533460 -2.484599 -0.000022 0.000010 -0.000007 + 14 H -2.128708 3.533460 2.484599 -0.000022 0.000010 0.000007 + 15 H 4.114869 1.532797 0.000000 0.000044 -0.000073 0.000000 + 16 H 0.015915 -3.923524 2.316412 0.000022 -0.000051 0.000020 + 17 H 0.015915 -3.923524 -2.316412 0.000022 -0.000051 -0.000020 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -269.27017055 -6.3D-07 0.00007 0.00001 0.00072 0.00232 30.6 +@ 11 -269.27017055 -6.3D-07 0.00007 0.00001 0.00072 0.00232 35.7 ok ok ok Internal coordinate gradient before constraints @@ -6012,26 +6015,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 30.7s + Forming initial guess at 35.8s - Starting SCF solution at 30.7s + Starting SCF solution at 35.8s Final RHF results ------------------ - Total SCF energy = -269.270170659441 - One-electron energy = -951.257030252819 - Two-electron energy = 385.050381210228 - Nuclear repulsion energy = 296.936478383151 + Total SCF energy = -269.270170659440 + One-electron energy = -951.257030214902 + Two-electron energy = 385.050381191463 + Nuclear repulsion energy = 296.936478363998 Time for solution = 0.5s @@ -6052,23 +6055,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.44712722 -1.31846169 0.69941374 - 2 C 6.0000 0.44712722 -1.31846169 -0.69941374 - 3 C 6.0000 -0.45228180 -0.36802453 1.15689065 - 4 C 6.0000 -0.45228180 -0.36802453 -1.15689065 - 5 C 6.0000 -1.38683879 -0.05963798 0.00000000 - 6 C 6.0000 0.68350741 1.45658546 0.68701700 - 7 C 6.0000 0.68350741 1.45658546 -0.68701700 - 8 H 1.0000 -0.72571152 -0.22933945 -2.18219805 - 9 H 1.0000 -0.72571152 -0.22933945 2.18219805 - 10 H 1.0000 -1.82730982 0.92278534 0.00000000 - 11 H 1.0000 1.56440541 1.18148921 -1.22976310 - 12 H 1.0000 1.56440541 1.18148921 1.22976310 - 13 H 1.0000 1.12628651 -1.86977366 -1.31485740 - 14 H 1.0000 1.12628651 -1.86977366 1.31485740 - 15 H 1.0000 -2.17720591 -0.81158441 0.00000000 - 16 H 1.0000 -0.00826933 2.07602421 1.22590171 - 17 H 1.0000 -0.00826933 2.07602421 -1.22590171 + 1 C 6.0000 -0.44712722 1.31846169 0.69941373 + 2 C 6.0000 -0.44712722 1.31846169 -0.69941373 + 3 C 6.0000 0.45228180 0.36802453 1.15689065 + 4 C 6.0000 0.45228180 0.36802453 -1.15689065 + 5 C 6.0000 1.38683878 0.05963798 0.00000000 + 6 C 6.0000 -0.68350741 -1.45658546 0.68701700 + 7 C 6.0000 -0.68350741 -1.45658546 -0.68701700 + 8 H 1.0000 0.72571153 0.22933946 -2.18219805 + 9 H 1.0000 0.72571153 0.22933946 2.18219805 + 10 H 1.0000 1.82730980 -0.92278535 0.00000000 + 11 H 1.0000 -1.56440542 -1.18148922 -1.22976310 + 12 H 1.0000 -1.56440542 -1.18148922 1.22976310 + 13 H 1.0000 -1.12628651 1.86977366 -1.31485740 + 14 H 1.0000 -1.12628651 1.86977366 1.31485740 + 15 H 1.0000 2.17720593 0.81158439 0.00000000 + 16 H 1.0000 0.00826933 -2.07602421 1.22590169 + 17 H 1.0000 0.00826933 -2.07602421 -1.22590169 Atomic Mass ----------- @@ -6077,13 +6080,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9371524332 + Effective nuclear repulsion energy (a.u.) 296.9371525294 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5138020625 -1.3013322317 0.0000000000 + 0.5138020170 1.3013325539 0.0000000000 Symmetry information -------------------- @@ -6112,26 +6115,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 31.4s + Forming initial guess at 36.7s - Starting SCF solution at 31.4s + Starting SCF solution at 36.7s Final RHF results ------------------ - Total SCF energy = -269.270170686314 - One-electron energy = -951.258277700560 - Two-electron energy = 385.050954581053 - Nuclear repulsion energy = 296.937152433192 + Total SCF energy = -269.270170686318 + One-electron energy = -951.258277890084 + Two-electron energy = 385.050954674365 + Nuclear repulsion energy = 296.937152529401 Time for solution = 0.5s @@ -6145,28 +6148,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.844948 -2.491531 1.321700 0.000023 -0.000007 0.000007 - 2 C 0.844948 -2.491531 -1.321700 0.000023 -0.000007 -0.000007 - 3 C -0.854689 -0.695466 2.186206 -0.000701 -0.001115 0.000296 - 4 C -0.854689 -0.695466 -2.186206 -0.000701 -0.001115 -0.000296 - 5 C -2.620745 -0.112699 0.000000 0.000035 0.000007 0.000000 - 6 C 1.291642 2.752547 1.298274 0.000682 0.001113 -0.000285 - 7 C 1.291642 2.752547 -1.298274 0.000682 0.001113 0.000285 - 8 H -1.371396 -0.433389 -4.123756 0.000012 -0.000001 -0.000004 - 9 H -1.371396 -0.433389 4.123756 0.000012 -0.000001 0.000004 - 10 H -3.453115 1.743811 0.000000 -0.000005 -0.000026 0.000000 - 11 H 2.956298 2.232691 -2.323915 -0.000036 0.000012 0.000011 - 12 H 2.956298 2.232691 2.323915 -0.000036 0.000012 -0.000011 - 13 H 2.128373 -3.533360 -2.484720 -0.000012 0.000011 0.000003 - 14 H 2.128373 -3.533360 2.484720 -0.000012 0.000011 -0.000003 - 15 H -4.114323 -1.533672 0.000000 -0.000042 0.000021 0.000000 - 16 H -0.015627 3.923117 2.316618 0.000037 -0.000014 0.000001 - 17 H -0.015627 3.923117 -2.316618 0.000037 -0.000014 -0.000001 + 1 C -0.844948 2.491531 1.321700 -0.000023 0.000007 0.000007 + 2 C -0.844948 2.491531 -1.321700 -0.000023 0.000007 -0.000007 + 3 C 0.854689 0.695466 2.186206 0.000701 0.001115 0.000296 + 4 C 0.854689 0.695466 -2.186206 0.000701 0.001115 -0.000296 + 5 C 2.620745 0.112699 0.000000 -0.000035 -0.000007 0.000000 + 6 C -1.291642 -2.752547 1.298274 -0.000682 -0.001113 -0.000285 + 7 C -1.291642 -2.752547 -1.298274 -0.000682 -0.001113 0.000285 + 8 H 1.371396 0.433389 -4.123756 -0.000012 0.000001 -0.000004 + 9 H 1.371396 0.433389 4.123756 -0.000012 0.000001 0.000004 + 10 H 3.453115 -1.743811 0.000000 0.000005 0.000026 0.000000 + 11 H -2.956298 -2.232691 -2.323915 0.000036 -0.000012 0.000011 + 12 H -2.956298 -2.232691 2.323915 0.000036 -0.000012 -0.000011 + 13 H -2.128373 3.533360 -2.484720 0.000012 -0.000011 0.000003 + 14 H -2.128373 3.533360 2.484720 0.000012 -0.000011 -0.000003 + 15 H 4.114323 1.533672 0.000000 0.000042 -0.000021 0.000000 + 16 H 0.015627 -3.923117 2.316618 -0.000037 0.000014 0.000001 + 17 H 0.015627 -3.923117 -2.316618 -0.000037 0.000014 -0.000001 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -269.27017069 -1.4D-07 0.00004 0.00001 0.00026 0.00087 32.5 +@ 12 -269.27017069 -1.4D-07 0.00004 0.00001 0.00026 0.00087 38.0 ok ok ok ok Internal coordinate gradient before constraints @@ -6257,13 +6260,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 0.00001 72 Torsion 2 4 5 15 -84.31656 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55847 0.00001 + 74 Torsion 3 6 7 11 -104.55848 0.00001 75 Torsion 3 6 7 17 99.94070 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 0.00002 78 Torsion 3 5 4 7 -71.70631 -0.00003 79 Torsion 3 5 4 8 -177.05737 -0.00002 - 80 Torsion 4 7 6 12 104.55847 -0.00001 + 80 Torsion 4 7 6 12 104.55848 -0.00001 81 Torsion 4 7 6 16 -99.94070 0.00000 82 Torsion 4 2 1 14 -172.48808 -0.00002 83 Torsion 4 5 3 6 71.70631 0.00003 @@ -6286,14 +6289,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 -0.00001 101 Torsion 8 4 7 11 -74.06247 0.00001 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26255 0.00000 - 104 Torsion 8 4 5 10 -52.22759 0.00000 - 105 Torsion 8 4 5 15 70.75616 -0.00001 + 103 Torsion 8 4 2 13 14.26256 0.00000 + 104 Torsion 8 4 5 10 -52.22760 0.00000 + 105 Torsion 8 4 5 15 70.75615 -0.00001 106 Torsion 9 3 6 12 74.06247 -0.00001 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26255 0.00000 - 109 Torsion 9 3 5 10 52.22759 0.00000 - 110 Torsion 9 3 5 15 -70.75616 0.00001 + 108 Torsion 9 3 1 14 -14.26256 0.00000 + 109 Torsion 9 3 5 10 52.22760 0.00000 + 110 Torsion 9 3 5 15 -70.75615 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 0.00001 113 Torsion 12 6 7 17 -155.50083 -0.00001 @@ -6388,13 +6391,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 0.00000 72 Torsion 2 4 5 15 -84.31656 -0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55847 0.00000 + 74 Torsion 3 6 7 11 -104.55848 0.00000 75 Torsion 3 6 7 17 99.94070 0.00001 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 0.00000 78 Torsion 3 5 4 7 -71.70631 0.00000 79 Torsion 3 5 4 8 -177.05737 0.00000 - 80 Torsion 4 7 6 12 104.55847 0.00000 + 80 Torsion 4 7 6 12 104.55848 0.00000 81 Torsion 4 7 6 16 -99.94070 -0.00001 82 Torsion 4 2 1 14 -172.48808 0.00000 83 Torsion 4 5 3 6 71.70631 0.00000 @@ -6417,14 +6420,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 0.00000 101 Torsion 8 4 7 11 -74.06247 0.00000 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26255 0.00000 - 104 Torsion 8 4 5 10 -52.22759 0.00000 - 105 Torsion 8 4 5 15 70.75616 -0.00001 + 103 Torsion 8 4 2 13 14.26256 0.00000 + 104 Torsion 8 4 5 10 -52.22760 0.00000 + 105 Torsion 8 4 5 15 70.75615 -0.00001 106 Torsion 9 3 6 12 74.06247 0.00000 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26255 0.00000 - 109 Torsion 9 3 5 10 52.22759 0.00000 - 110 Torsion 9 3 5 15 -70.75616 0.00001 + 108 Torsion 9 3 1 14 -14.26256 0.00000 + 109 Torsion 9 3 5 10 52.22760 0.00000 + 110 Torsion 9 3 5 15 -70.75615 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 0.00000 113 Torsion 12 6 7 17 -155.50083 0.00000 @@ -6439,7 +6442,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -269.27017069 -1.4D-07 0.00004 0.00001 0.00026 0.00087 32.5 +@ 12 -269.27017069 -1.4D-07 0.00004 0.00001 0.00026 0.00087 38.0 ok ok ok ok Internal coordinate gradient before constraints @@ -6530,13 +6533,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 0.00001 72 Torsion 2 4 5 15 -84.31656 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55847 0.00001 + 74 Torsion 3 6 7 11 -104.55848 0.00001 75 Torsion 3 6 7 17 99.94070 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 0.00002 78 Torsion 3 5 4 7 -71.70631 -0.00003 79 Torsion 3 5 4 8 -177.05737 -0.00002 - 80 Torsion 4 7 6 12 104.55847 -0.00001 + 80 Torsion 4 7 6 12 104.55848 -0.00001 81 Torsion 4 7 6 16 -99.94070 0.00000 82 Torsion 4 2 1 14 -172.48808 -0.00002 83 Torsion 4 5 3 6 71.70631 0.00003 @@ -6559,14 +6562,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 -0.00001 101 Torsion 8 4 7 11 -74.06247 0.00001 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26255 0.00000 - 104 Torsion 8 4 5 10 -52.22759 0.00000 - 105 Torsion 8 4 5 15 70.75616 -0.00001 + 103 Torsion 8 4 2 13 14.26256 0.00000 + 104 Torsion 8 4 5 10 -52.22760 0.00000 + 105 Torsion 8 4 5 15 70.75615 -0.00001 106 Torsion 9 3 6 12 74.06247 -0.00001 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26255 0.00000 - 109 Torsion 9 3 5 10 52.22759 0.00000 - 110 Torsion 9 3 5 15 -70.75616 0.00001 + 108 Torsion 9 3 1 14 -14.26256 0.00000 + 109 Torsion 9 3 5 10 52.22760 0.00000 + 110 Torsion 9 3 5 15 -70.75615 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 0.00001 113 Torsion 12 6 7 17 -155.50083 -0.00001 @@ -6661,13 +6664,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 0.00000 72 Torsion 2 4 5 15 -84.31656 -0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55847 0.00000 + 74 Torsion 3 6 7 11 -104.55848 0.00000 75 Torsion 3 6 7 17 99.94070 0.00001 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 0.00000 78 Torsion 3 5 4 7 -71.70631 0.00000 79 Torsion 3 5 4 8 -177.05737 0.00000 - 80 Torsion 4 7 6 12 104.55847 0.00000 + 80 Torsion 4 7 6 12 104.55848 0.00000 81 Torsion 4 7 6 16 -99.94070 -0.00001 82 Torsion 4 2 1 14 -172.48808 0.00000 83 Torsion 4 5 3 6 71.70631 0.00000 @@ -6690,14 +6693,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 0.00000 101 Torsion 8 4 7 11 -74.06247 0.00000 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26255 0.00000 - 104 Torsion 8 4 5 10 -52.22759 0.00000 - 105 Torsion 8 4 5 15 70.75616 -0.00001 + 103 Torsion 8 4 2 13 14.26256 0.00000 + 104 Torsion 8 4 5 10 -52.22760 0.00000 + 105 Torsion 8 4 5 15 70.75615 -0.00001 106 Torsion 9 3 6 12 74.06247 0.00000 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26255 0.00000 - 109 Torsion 9 3 5 10 52.22759 0.00000 - 110 Torsion 9 3 5 15 -70.75616 0.00001 + 108 Torsion 9 3 1 14 -14.26256 0.00000 + 109 Torsion 9 3 5 10 52.22760 0.00000 + 110 Torsion 9 3 5 15 -70.75615 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 0.00000 113 Torsion 12 6 7 17 -155.50083 0.00000 @@ -6713,23 +6716,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.44712722 -1.31846169 0.69941374 - 2 C 6.0000 0.44712722 -1.31846169 -0.69941374 - 3 C 6.0000 -0.45228180 -0.36802453 1.15689065 - 4 C 6.0000 -0.45228180 -0.36802453 -1.15689065 - 5 C 6.0000 -1.38683879 -0.05963798 0.00000000 - 6 C 6.0000 0.68350741 1.45658546 0.68701700 - 7 C 6.0000 0.68350741 1.45658546 -0.68701700 - 8 H 1.0000 -0.72571152 -0.22933945 -2.18219805 - 9 H 1.0000 -0.72571152 -0.22933945 2.18219805 - 10 H 1.0000 -1.82730982 0.92278534 0.00000000 - 11 H 1.0000 1.56440541 1.18148921 -1.22976310 - 12 H 1.0000 1.56440541 1.18148921 1.22976310 - 13 H 1.0000 1.12628651 -1.86977366 -1.31485740 - 14 H 1.0000 1.12628651 -1.86977366 1.31485740 - 15 H 1.0000 -2.17720591 -0.81158441 0.00000000 - 16 H 1.0000 -0.00826933 2.07602421 1.22590171 - 17 H 1.0000 -0.00826933 2.07602421 -1.22590171 + 1 C 6.0000 -0.44712722 1.31846169 0.69941373 + 2 C 6.0000 -0.44712722 1.31846169 -0.69941373 + 3 C 6.0000 0.45228180 0.36802453 1.15689065 + 4 C 6.0000 0.45228180 0.36802453 -1.15689065 + 5 C 6.0000 1.38683878 0.05963798 0.00000000 + 6 C 6.0000 -0.68350741 -1.45658546 0.68701700 + 7 C 6.0000 -0.68350741 -1.45658546 -0.68701700 + 8 H 1.0000 0.72571153 0.22933946 -2.18219805 + 9 H 1.0000 0.72571153 0.22933946 2.18219805 + 10 H 1.0000 1.82730980 -0.92278535 0.00000000 + 11 H 1.0000 -1.56440542 -1.18148922 -1.22976310 + 12 H 1.0000 -1.56440542 -1.18148922 1.22976310 + 13 H 1.0000 -1.12628651 1.86977366 -1.31485740 + 14 H 1.0000 -1.12628651 1.86977366 1.31485740 + 15 H 1.0000 2.17720593 0.81158439 0.00000000 + 16 H 1.0000 0.00826933 -2.07602421 1.22590169 + 17 H 1.0000 0.00826933 -2.07602421 -1.22590169 Atomic Mass ----------- @@ -6738,13 +6741,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9371524332 + Effective nuclear repulsion energy (a.u.) 296.9371525294 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5138020625 -1.3013322317 0.0000000000 + 0.5138020170 1.3013325539 0.0000000000 Symmetry information -------------------- @@ -6823,10 +6826,10 @@ task scf saddle # go for the TS 45 Bend 5 4 8 123.10931 5.51289 46 Bend 6 3 9 103.24141 -10.72372 47 Bend 6 7 11 120.46051 7.61061 - 48 Bend 6 7 17 120.12799 8.72109 + 48 Bend 6 7 17 120.12799 8.72108 49 Bend 7 4 8 103.24141 -10.72372 50 Bend 7 6 12 120.46051 7.61061 - 51 Bend 7 6 16 120.12799 8.72109 + 51 Bend 7 6 16 120.12799 8.72108 52 Bend 10 5 15 109.42384 -1.63301 53 Bend 11 7 17 115.08463 6.72303 54 Bend 12 6 16 115.08463 6.72303 @@ -6834,7 +6837,7 @@ task scf saddle # go for the TS 56 Torsion 1 2 4 5 -18.71540 13.95815 57 Torsion 1 2 4 8 -173.25002 -13.25341 58 Torsion 1 3 6 7 67.75487 1.01205 - 59 Torsion 1 3 6 12 -55.23170 -1.47869 + 59 Torsion 1 3 6 12 -55.23170 -1.47870 60 Torsion 1 3 6 16 -170.73622 4.25487 61 Torsion 1 3 5 4 -27.86991 21.27979 62 Torsion 1 3 5 10 -152.69969 14.03671 @@ -6843,19 +6846,19 @@ task scf saddle # go for the TS 65 Torsion 2 1 3 5 18.71540 -13.95815 66 Torsion 2 1 3 9 173.25002 13.25341 67 Torsion 2 4 7 6 -67.75487 -1.01205 - 68 Torsion 2 4 7 11 55.23170 1.47869 + 68 Torsion 2 4 7 11 55.23170 1.47870 69 Torsion 2 4 7 17 170.73622 -4.25487 70 Torsion 2 4 5 3 27.86991 -21.27979 71 Torsion 2 4 5 10 152.69969 -14.03671 72 Torsion 2 4 5 15 -84.31656 -17.37851 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55847 15.40005 + 74 Torsion 3 6 7 11 -104.55848 15.40005 75 Torsion 3 6 7 17 99.94070 -17.93524 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 -3.37773 78 Torsion 3 5 4 7 -71.70631 -12.68169 79 Torsion 3 5 4 8 -177.05737 7.00428 - 80 Torsion 4 7 6 12 104.55847 -15.40005 + 80 Torsion 4 7 6 12 104.55848 -15.40005 81 Torsion 4 7 6 16 -99.94070 17.93524 82 Torsion 4 2 1 14 -172.48808 3.37773 83 Torsion 4 5 3 6 71.70631 12.68169 @@ -6868,24 +6871,24 @@ task scf saddle # go for the TS 90 Torsion 5 4 7 11 162.01639 5.30245 91 Torsion 5 4 7 17 -82.47910 -0.43111 92 Torsion 5 4 2 13 168.79718 17.48330 - 93 Torsion 6 3 1 14 99.17537 -4.75966 + 93 Torsion 6 3 1 14 99.17537 -4.75967 94 Torsion 6 3 5 10 -53.12347 5.43862 95 Torsion 6 3 5 15 -176.10722 8.78042 96 Torsion 6 7 4 8 162.95096 -0.69811 - 97 Torsion 7 4 2 13 -99.17537 4.75966 + 97 Torsion 7 4 2 13 -99.17537 4.75967 98 Torsion 7 4 5 10 53.12347 -5.43862 99 Torsion 7 4 5 15 176.10722 -8.78042 100 Torsion 7 6 3 9 -162.95096 0.69811 101 Torsion 8 4 7 11 -74.06247 1.79264 102 Torsion 8 4 7 17 41.44205 -3.94093 - 103 Torsion 8 4 2 13 14.26255 -9.72827 - 104 Torsion 8 4 5 10 -52.22759 14.24736 - 105 Torsion 8 4 5 15 70.75616 10.90555 + 103 Torsion 8 4 2 13 14.26256 -9.72827 + 104 Torsion 8 4 5 10 -52.22760 14.24735 + 105 Torsion 8 4 5 15 70.75615 10.90555 106 Torsion 9 3 6 12 74.06247 -1.79264 107 Torsion 9 3 6 16 -41.44205 3.94093 - 108 Torsion 9 3 1 14 -14.26255 9.72827 - 109 Torsion 9 3 5 10 52.22759 -14.24736 - 110 Torsion 9 3 5 15 -70.75616 -10.90555 + 108 Torsion 9 3 1 14 -14.26256 9.72827 + 109 Torsion 9 3 5 10 52.22760 -14.24735 + 110 Torsion 9 3 5 15 -70.75615 -10.90555 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 33.33529 113 Torsion 12 6 7 17 -155.50083 -33.33529 @@ -6955,7 +6958,7 @@ task scf saddle # go for the TS - Task times cpu: 30.0s wall: 32.2s + Task times cpu: 28.7s wall: 36.7s NWChem Input Module @@ -6986,23 +6989,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45235592 -1.30521870 0.69941374 - 2 C 6.0000 0.45235592 -1.30521870 -0.69941374 - 3 C 6.0000 -0.44705310 -0.35478154 1.15689065 - 4 C 6.0000 -0.44705310 -0.35478154 -1.15689065 - 5 C 6.0000 -1.38161009 -0.04639499 0.00000000 - 6 C 6.0000 0.68873611 1.46982845 0.68701700 - 7 C 6.0000 0.68873611 1.46982845 -0.68701700 - 8 H 1.0000 -0.72048282 -0.21609647 -2.18219805 - 9 H 1.0000 -0.72048282 -0.21609647 2.18219805 - 10 H 1.0000 -1.82208112 0.93602833 0.00000000 - 11 H 1.0000 1.56963411 1.19473220 -1.22976310 - 12 H 1.0000 1.56963411 1.19473220 1.22976310 - 13 H 1.0000 1.13151520 -1.85653067 -1.31485740 - 14 H 1.0000 1.13151520 -1.85653067 1.31485740 - 15 H 1.0000 -2.17197721 -0.79834142 0.00000000 - 16 H 1.0000 -0.00304063 2.08926720 1.22590171 - 17 H 1.0000 -0.00304063 2.08926720 -1.22590171 + 1 C 6.0000 -0.45235592 1.30521870 0.69941373 + 2 C 6.0000 -0.45235592 1.30521870 -0.69941373 + 3 C 6.0000 0.44705310 0.35478154 1.15689065 + 4 C 6.0000 0.44705310 0.35478154 -1.15689065 + 5 C 6.0000 1.38161009 0.04639499 0.00000000 + 6 C 6.0000 -0.68873611 -1.46982845 0.68701700 + 7 C 6.0000 -0.68873611 -1.46982845 -0.68701700 + 8 H 1.0000 0.72048283 0.21609647 -2.18219805 + 9 H 1.0000 0.72048283 0.21609647 2.18219805 + 10 H 1.0000 1.82208110 -0.93602834 0.00000000 + 11 H 1.0000 -1.56963412 -1.19473221 -1.22976310 + 12 H 1.0000 -1.56963412 -1.19473221 1.22976310 + 13 H 1.0000 -1.13151521 1.85653067 -1.31485740 + 14 H 1.0000 -1.13151521 1.85653067 1.31485740 + 15 H 1.0000 2.17197723 0.79834140 0.00000000 + 16 H 1.0000 0.00304063 -2.08926720 1.22590169 + 17 H 1.0000 0.00304063 -2.08926720 -1.22590169 Atomic Mass ----------- @@ -7011,13 +7014,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9371523280 + Effective nuclear repulsion energy (a.u.) 296.9371524242 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000059 -0.0000000103 0.0000000000 + 0.0000000059 0.0000000103 0.0000000000 Symmetry information -------------------- @@ -7116,13 +7119,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 72 Torsion 2 4 5 15 -84.31656 73 Torsion 3 6 7 4 0.00000 - 74 Torsion 3 6 7 11 -104.55847 + 74 Torsion 3 6 7 11 -104.55848 75 Torsion 3 6 7 17 99.94070 76 Torsion 3 1 2 4 0.00000 77 Torsion 3 1 2 13 172.48808 78 Torsion 3 5 4 7 -71.70631 79 Torsion 3 5 4 8 -177.05737 - 80 Torsion 4 7 6 12 104.55847 + 80 Torsion 4 7 6 12 104.55848 81 Torsion 4 7 6 16 -99.94070 82 Torsion 4 2 1 14 -172.48808 83 Torsion 4 5 3 6 71.70631 @@ -7145,14 +7148,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 101 Torsion 8 4 7 11 -74.06247 102 Torsion 8 4 7 17 41.44205 - 103 Torsion 8 4 2 13 14.26255 - 104 Torsion 8 4 5 10 -52.22759 - 105 Torsion 8 4 5 15 70.75616 + 103 Torsion 8 4 2 13 14.26256 + 104 Torsion 8 4 5 10 -52.22760 + 105 Torsion 8 4 5 15 70.75615 106 Torsion 9 3 6 12 74.06247 107 Torsion 9 3 6 16 -41.44205 - 108 Torsion 9 3 1 14 -14.26255 - 109 Torsion 9 3 5 10 52.22759 - 110 Torsion 9 3 5 15 -70.75616 + 108 Torsion 9 3 1 14 -14.26256 + 109 Torsion 9 3 5 10 52.22760 + 110 Torsion 9 3 5 15 -70.75615 111 Torsion 11 7 6 12 0.00000 112 Torsion 11 7 6 16 155.50083 113 Torsion 12 6 7 17 -155.50083 @@ -7164,23 +7167,23 @@ task scf saddle # go for the TS ------------------- 17 geometry - C 0.45235592 -1.30521870 0.69941374 - C 0.45235592 -1.30521870 -0.69941374 - C -0.44705310 -0.35478154 1.15689065 - C -0.44705310 -0.35478154 -1.15689065 - C -1.38161009 -0.04639499 0.00000000 - C 0.68873611 1.46982845 0.68701700 - C 0.68873611 1.46982845 -0.68701700 - H -0.72048282 -0.21609647 -2.18219805 - H -0.72048282 -0.21609647 2.18219805 - H -1.82208112 0.93602833 0.00000000 - H 1.56963411 1.19473220 -1.22976310 - H 1.56963411 1.19473220 1.22976310 - H 1.13151520 -1.85653067 -1.31485740 - H 1.13151520 -1.85653067 1.31485740 - H -2.17197721 -0.79834142 0.00000000 - H -0.00304063 2.08926720 1.22590171 - H -0.00304063 2.08926720 -1.22590171 + C -0.45235592 1.30521870 0.69941373 + C -0.45235592 1.30521870 -0.69941373 + C 0.44705310 0.35478154 1.15689065 + C 0.44705310 0.35478154 -1.15689065 + C 1.38161009 0.04639499 0.00000000 + C -0.68873611 -1.46982845 0.68701700 + C -0.68873611 -1.46982845 -0.68701700 + H 0.72048283 0.21609647 -2.18219805 + H 0.72048283 0.21609647 2.18219805 + H 1.82208110 -0.93602834 0.00000000 + H -1.56963412 -1.19473221 -1.22976310 + H -1.56963412 -1.19473221 1.22976310 + H -1.13151521 1.85653067 -1.31485740 + H -1.13151521 1.85653067 1.31485740 + H 2.17197723 0.79834140 0.00000000 + H 0.00304063 -2.08926720 1.22590169 + H 0.00304063 -2.08926720 -1.22590169 ============================================================================== internuclear distances @@ -7322,23 +7325,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45235592 -1.30521870 0.69941374 - 2 C 6.0000 0.45235592 -1.30521870 -0.69941374 - 3 C 6.0000 -0.44705310 -0.35478154 1.15689065 - 4 C 6.0000 -0.44705310 -0.35478154 -1.15689065 - 5 C 6.0000 -1.38161009 -0.04639499 0.00000000 - 6 C 6.0000 0.68873611 1.46982845 0.68701700 - 7 C 6.0000 0.68873611 1.46982845 -0.68701700 - 8 H 1.0000 -0.72048282 -0.21609647 -2.18219805 - 9 H 1.0000 -0.72048282 -0.21609647 2.18219805 - 10 H 1.0000 -1.82208112 0.93602833 0.00000000 - 11 H 1.0000 1.56963411 1.19473220 -1.22976310 - 12 H 1.0000 1.56963411 1.19473220 1.22976310 - 13 H 1.0000 1.13151520 -1.85653067 -1.31485740 - 14 H 1.0000 1.13151520 -1.85653067 1.31485740 - 15 H 1.0000 -2.17197721 -0.79834142 0.00000000 - 16 H 1.0000 -0.00304063 2.08926720 1.22590171 - 17 H 1.0000 -0.00304063 2.08926720 -1.22590171 + 1 C 6.0000 -0.45235592 1.30521870 0.69941373 + 2 C 6.0000 -0.45235592 1.30521870 -0.69941373 + 3 C 6.0000 0.44705310 0.35478154 1.15689065 + 4 C 6.0000 0.44705310 0.35478154 -1.15689065 + 5 C 6.0000 1.38161009 0.04639499 0.00000000 + 6 C 6.0000 -0.68873611 -1.46982845 0.68701700 + 7 C 6.0000 -0.68873611 -1.46982845 -0.68701700 + 8 H 1.0000 0.72048283 0.21609647 -2.18219805 + 9 H 1.0000 0.72048283 0.21609647 2.18219805 + 10 H 1.0000 1.82208110 -0.93602834 0.00000000 + 11 H 1.0000 -1.56963412 -1.19473221 -1.22976310 + 12 H 1.0000 -1.56963412 -1.19473221 1.22976310 + 13 H 1.0000 -1.13151521 1.85653067 -1.31485740 + 14 H 1.0000 -1.13151521 1.85653067 1.31485740 + 15 H 1.0000 2.17197723 0.79834140 0.00000000 + 16 H 1.0000 0.00304063 -2.08926720 1.22590169 + 17 H 1.0000 0.00304063 -2.08926720 -1.22590169 Atomic Mass ----------- @@ -7347,13 +7350,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9371523280 + Effective nuclear repulsion energy (a.u.) 296.9371524242 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0000000059 -0.0000000103 0.0000000000 + 0.0000000059 0.0000000103 0.0000000000 Symmetry information -------------------- @@ -7382,26 +7385,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 32.6s + Forming initial guess at 38.1s - Starting SCF solution at 32.6s + Starting SCF solution at 38.1s Final RHF results ------------------ - Total SCF energy = -269.270170686301 - One-electron energy = -951.258277491928 - Two-electron energy = 385.050954477602 - Nuclear repulsion energy = 296.937152328025 + Total SCF energy = -269.270170686303 + One-electron energy = -951.258277681477 + Two-electron energy = 385.050954570927 + Nuclear repulsion energy = 296.937152424247 Time for solution = 0.2s @@ -7415,29 +7418,29 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.854829 -2.466506 1.321700 0.000023 -0.000007 0.000007 - 2 C 0.854829 -2.466506 -1.321700 0.000023 -0.000007 -0.000007 - 3 C -0.844808 -0.670440 2.186206 -0.000701 -0.001115 0.000296 - 4 C -0.844808 -0.670440 -2.186206 -0.000701 -0.001115 -0.000296 - 5 C -2.610864 -0.087674 0.000000 0.000035 0.000007 0.000000 - 6 C 1.301523 2.777573 1.298274 0.000682 0.001113 -0.000285 - 7 C 1.301523 2.777573 -1.298274 0.000682 0.001113 0.000285 - 8 H -1.361515 -0.408363 -4.123756 0.000012 -0.000001 -0.000004 - 9 H -1.361515 -0.408363 4.123756 0.000012 -0.000001 0.000004 - 10 H -3.443234 1.768837 0.000000 -0.000005 -0.000026 0.000000 - 11 H 2.966178 2.257716 -2.323915 -0.000036 0.000012 0.000011 - 12 H 2.966178 2.257716 2.323915 -0.000036 0.000012 -0.000011 - 13 H 2.138254 -3.508334 -2.484720 -0.000012 0.000011 0.000003 - 14 H 2.138254 -3.508334 2.484720 -0.000012 0.000011 -0.000003 - 15 H -4.104442 -1.508647 0.000000 -0.000042 0.000021 0.000000 - 16 H -0.005746 3.948143 2.316618 0.000037 -0.000014 0.000001 - 17 H -0.005746 3.948143 -2.316618 0.000037 -0.000014 -0.000001 + 1 C -0.854829 2.466506 1.321700 -0.000023 0.000007 0.000007 + 2 C -0.854829 2.466506 -1.321700 -0.000023 0.000007 -0.000007 + 3 C 0.844808 0.670440 2.186206 0.000701 0.001115 0.000296 + 4 C 0.844808 0.670440 -2.186206 0.000701 0.001115 -0.000296 + 5 C 2.610864 0.087674 0.000000 -0.000035 -0.000007 0.000000 + 6 C -1.301523 -2.777573 1.298274 -0.000682 -0.001113 -0.000285 + 7 C -1.301523 -2.777573 -1.298274 -0.000682 -0.001113 0.000285 + 8 H 1.361515 0.408363 -4.123756 -0.000012 0.000001 -0.000004 + 9 H 1.361515 0.408363 4.123756 -0.000012 0.000001 0.000004 + 10 H 3.443234 -1.768837 0.000000 0.000005 0.000026 0.000000 + 11 H -2.966178 -2.257717 -2.323915 0.000036 -0.000012 0.000011 + 12 H -2.966178 -2.257717 2.323915 0.000036 -0.000012 -0.000011 + 13 H -2.138254 3.508334 -2.484720 0.000012 -0.000011 0.000003 + 14 H -2.138254 3.508334 2.484720 0.000012 -0.000011 -0.000003 + 15 H 4.104442 1.508646 0.000000 0.000042 -0.000021 0.000000 + 16 H 0.005746 -3.948143 2.316618 -0.000037 0.000014 0.000001 + 17 H 0.005746 -3.948143 -2.316618 -0.000037 0.000014 -0.000001 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -269.27017069 0.0D+00 0.00131 0.00017 0.00000 0.00000 33.5 - ok ok ok +@ 0 -269.27017069 0.0D+00 0.00131 0.00017 0.00000 0.00000 39.0 + ok @@ -7524,13 +7527,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 0.00001 72 Torsion 2 4 5 15 -84.31656 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55847 0.00001 + 74 Torsion 3 6 7 11 -104.55848 0.00001 75 Torsion 3 6 7 17 99.94070 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 0.00002 78 Torsion 3 5 4 7 -71.70631 -0.00003 79 Torsion 3 5 4 8 -177.05737 -0.00002 - 80 Torsion 4 7 6 12 104.55847 -0.00001 + 80 Torsion 4 7 6 12 104.55848 -0.00001 81 Torsion 4 7 6 16 -99.94070 0.00000 82 Torsion 4 2 1 14 -172.48808 -0.00002 83 Torsion 4 5 3 6 71.70631 0.00003 @@ -7553,14 +7556,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 -0.00001 101 Torsion 8 4 7 11 -74.06247 0.00001 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26255 0.00000 - 104 Torsion 8 4 5 10 -52.22759 0.00000 - 105 Torsion 8 4 5 15 70.75616 -0.00001 + 103 Torsion 8 4 2 13 14.26256 0.00000 + 104 Torsion 8 4 5 10 -52.22760 0.00000 + 105 Torsion 8 4 5 15 70.75615 -0.00001 106 Torsion 9 3 6 12 74.06247 -0.00001 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26255 0.00000 - 109 Torsion 9 3 5 10 52.22759 0.00000 - 110 Torsion 9 3 5 15 -70.75616 0.00001 + 108 Torsion 9 3 1 14 -14.26256 0.00000 + 109 Torsion 9 3 5 10 52.22760 0.00000 + 110 Torsion 9 3 5 15 -70.75615 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 0.00001 113 Torsion 12 6 7 17 -155.50083 -0.00001 @@ -7656,13 +7659,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 0.00000 72 Torsion 2 4 5 15 -84.31656 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55847 0.00000 + 74 Torsion 3 6 7 11 -104.55848 0.00000 75 Torsion 3 6 7 17 99.94070 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 0.00000 78 Torsion 3 5 4 7 -71.70631 0.00000 79 Torsion 3 5 4 8 -177.05737 0.00000 - 80 Torsion 4 7 6 12 104.55847 0.00000 + 80 Torsion 4 7 6 12 104.55848 0.00000 81 Torsion 4 7 6 16 -99.94070 0.00000 82 Torsion 4 2 1 14 -172.48808 0.00000 83 Torsion 4 5 3 6 71.70631 0.00000 @@ -7685,14 +7688,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 0.00000 101 Torsion 8 4 7 11 -74.06247 0.00000 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26255 0.00000 - 104 Torsion 8 4 5 10 -52.22759 0.00000 - 105 Torsion 8 4 5 15 70.75616 0.00000 + 103 Torsion 8 4 2 13 14.26256 0.00000 + 104 Torsion 8 4 5 10 -52.22760 0.00000 + 105 Torsion 8 4 5 15 70.75615 0.00000 106 Torsion 9 3 6 12 74.06247 0.00000 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26255 0.00000 - 109 Torsion 9 3 5 10 52.22759 0.00000 - 110 Torsion 9 3 5 15 -70.75616 0.00000 + 108 Torsion 9 3 1 14 -14.26256 0.00000 + 109 Torsion 9 3 5 10 52.22760 0.00000 + 110 Torsion 9 3 5 15 -70.75615 0.00000 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 0.00000 113 Torsion 12 6 7 17 -155.50083 0.00000 @@ -7712,23 +7715,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45225329 -1.30541211 0.69942881 - 2 C 6.0000 0.45225329 -1.30541211 -0.69942881 - 3 C 6.0000 -0.44717225 -0.35498453 1.15692328 - 4 C 6.0000 -0.44717225 -0.35498453 -1.15692328 - 5 C 6.0000 -1.38174791 -0.04660519 0.00000000 - 6 C 6.0000 0.68895750 1.47020843 0.68697903 - 7 C 6.0000 0.68895750 1.47020843 -0.68697903 - 8 H 1.0000 -0.72060897 -0.21631157 -2.18223046 - 9 H 1.0000 -0.72060897 -0.21631157 2.18223046 - 10 H 1.0000 -1.82224140 0.93580806 0.00000000 - 11 H 1.0000 1.56985481 1.19511719 -1.22972880 - 12 H 1.0000 1.56985481 1.19511719 1.22972880 - 13 H 1.0000 1.13141544 -1.85672405 -1.31486934 - 14 H 1.0000 1.13141544 -1.85672405 1.31486934 - 15 H 1.0000 -2.17209584 -0.79857180 0.00000000 - 16 H 1.0000 -0.00282665 2.08963753 1.22586531 - 17 H 1.0000 -0.00282665 2.08963753 -1.22586531 + 1 C 6.0000 -0.45225329 1.30541211 0.69942880 + 2 C 6.0000 -0.45225329 1.30541211 -0.69942880 + 3 C 6.0000 0.44717225 0.35498453 1.15692328 + 4 C 6.0000 0.44717225 0.35498453 -1.15692328 + 5 C 6.0000 1.38174791 0.04660520 0.00000000 + 6 C 6.0000 -0.68895750 -1.47020843 0.68697903 + 7 C 6.0000 -0.68895750 -1.47020843 -0.68697903 + 8 H 1.0000 0.72060898 0.21631157 -2.18223045 + 9 H 1.0000 0.72060898 0.21631157 2.18223045 + 10 H 1.0000 1.82224137 -0.93580807 0.00000000 + 11 H 1.0000 -1.56985481 -1.19511720 -1.22972881 + 12 H 1.0000 -1.56985481 -1.19511720 1.22972881 + 13 H 1.0000 -1.13141545 1.85672405 -1.31486933 + 14 H 1.0000 -1.13141545 1.85672405 1.31486933 + 15 H 1.0000 2.17209586 0.79857178 0.00000000 + 16 H 1.0000 0.00282665 -2.08963754 1.22586529 + 17 H 1.0000 0.00282665 -2.08963754 -1.22586529 Atomic Mass ----------- @@ -7737,13 +7740,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9137915573 + Effective nuclear repulsion energy (a.u.) 296.9137916347 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0013096556 -0.0022963192 0.0000000000 + 0.0013096566 0.0022963211 0.0000000000 Symmetry information -------------------- @@ -7772,26 +7775,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 33.6s + Forming initial guess at 39.2s - Starting SCF solution at 33.6s + Starting SCF solution at 39.2s Final RHF results ------------------ - Total SCF energy = -269.270167303741 - One-electron energy = -951.211924544972 - Two-electron energy = 385.027965683939 - Nuclear repulsion energy = 296.913791557292 + Total SCF energy = -269.270167303733 + One-electron energy = -951.211924697175 + Two-electron energy = 385.027965758754 + Nuclear repulsion energy = 296.913791634688 Time for solution = 0.5s @@ -7805,28 +7808,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.854635 -2.466871 1.321729 0.000070 -0.000102 -0.000085 - 2 C 0.854635 -2.466871 -1.321729 0.000070 -0.000102 0.000085 - 3 C -0.845033 -0.670823 2.186268 -0.000694 -0.000968 0.000314 - 4 C -0.845033 -0.670823 -2.186268 -0.000694 -0.000968 -0.000314 - 5 C -2.611125 -0.088071 0.000000 -0.000045 -0.000056 0.000000 - 6 C 1.301941 2.778291 1.298202 0.000652 0.001050 -0.000211 - 7 C 1.301941 2.778291 -1.298202 0.000652 0.001050 0.000211 - 8 H -1.361753 -0.408770 -4.123818 0.000003 -0.000012 -0.000004 - 9 H -1.361753 -0.408770 4.123818 0.000003 -0.000012 0.000004 - 10 H -3.443537 1.768421 0.000000 -0.000007 -0.000029 0.000000 - 11 H 2.966595 2.258444 -2.323850 -0.000024 0.000042 0.000016 - 12 H 2.966595 2.258444 2.323850 -0.000024 0.000042 -0.000016 - 13 H 2.138065 -3.508700 -2.484743 -0.000012 0.000011 0.000003 - 14 H 2.138065 -3.508700 2.484743 -0.000012 0.000011 -0.000003 - 15 H -4.104666 -1.509082 0.000000 -0.000049 0.000020 0.000000 - 16 H -0.005342 3.948842 2.316550 0.000055 0.000012 -0.000005 - 17 H -0.005342 3.948842 -2.316550 0.000055 0.000012 0.000005 + 1 C -0.854635 2.466871 1.321729 -0.000070 0.000102 -0.000085 + 2 C -0.854635 2.466871 -1.321729 -0.000070 0.000102 0.000085 + 3 C 0.845033 0.670823 2.186268 0.000694 0.000968 0.000314 + 4 C 0.845033 0.670823 -2.186268 0.000694 0.000968 -0.000314 + 5 C 2.611125 0.088071 0.000000 0.000045 0.000056 0.000000 + 6 C -1.301941 -2.778291 1.298202 -0.000652 -0.001050 -0.000211 + 7 C -1.301941 -2.778291 -1.298202 -0.000652 -0.001050 0.000211 + 8 H 1.361754 0.408770 -4.123818 -0.000003 0.000012 -0.000004 + 9 H 1.361754 0.408770 4.123818 -0.000003 0.000012 0.000004 + 10 H 3.443537 -1.768421 0.000000 0.000007 0.000029 0.000000 + 11 H -2.966595 -2.258444 -2.323850 0.000024 -0.000042 0.000016 + 12 H -2.966595 -2.258444 2.323850 0.000024 -0.000042 -0.000016 + 13 H -2.138065 3.508700 -2.484743 0.000012 -0.000011 0.000003 + 14 H -2.138065 3.508700 2.484743 0.000012 -0.000011 -0.000003 + 15 H 4.104666 1.509082 0.000000 0.000049 -0.000020 0.000000 + 16 H 0.005342 -3.948842 2.316550 -0.000055 -0.000012 -0.000005 + 17 H 0.005342 -3.948842 -2.316550 -0.000055 -0.000012 0.000005 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -269.27016730 3.4D-06 0.00129 0.00017 0.00035 0.00073 34.7 +@ 1 -269.27016730 3.4D-06 0.00129 0.00017 0.00035 0.00073 40.4 ok ok ok @@ -7886,10 +7889,10 @@ task scf saddle # go for the TS 43 Bend 5 3 9 123.10956 0.00001 44 Bend 5 4 7 89.23304 0.00006 45 Bend 5 4 8 123.10956 0.00001 - 46 Bend 6 3 9 103.24014 -0.00004 + 46 Bend 6 3 9 103.24015 -0.00004 47 Bend 6 7 11 120.46074 0.00000 48 Bend 6 7 17 120.12808 0.00001 - 49 Bend 7 4 8 103.24014 -0.00004 + 49 Bend 7 4 8 103.24015 -0.00004 50 Bend 7 6 12 120.46074 0.00000 51 Bend 7 6 16 120.12808 0.00001 52 Bend 10 5 15 109.42400 -0.00001 @@ -7903,7 +7906,7 @@ task scf saddle # go for the TS 60 Torsion 1 3 6 16 -170.73647 0.00000 61 Torsion 1 3 5 4 -27.86958 0.00000 62 Torsion 1 3 5 10 -152.70004 -0.00002 - 63 Torsion 1 3 5 15 84.31638 -0.00001 + 63 Torsion 1 3 5 15 84.31639 -0.00001 64 Torsion 2 1 3 6 -73.31391 -0.00006 65 Torsion 2 1 3 5 18.71512 0.00000 66 Torsion 2 1 3 9 173.24937 -0.00002 @@ -7912,7 +7915,7 @@ task scf saddle # go for the TS 69 Torsion 2 4 7 17 170.73647 0.00000 70 Torsion 2 4 5 3 27.86958 0.00000 71 Torsion 2 4 5 10 152.70004 0.00002 - 72 Torsion 2 4 5 15 -84.31638 0.00001 + 72 Torsion 2 4 5 15 -84.31639 0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 74 Torsion 3 6 7 11 -104.55825 0.00000 75 Torsion 3 6 7 17 99.94045 0.00000 @@ -7934,11 +7937,11 @@ task scf saddle # go for the TS 91 Torsion 5 4 7 17 -82.47947 -0.00001 92 Torsion 5 4 2 13 168.79675 -0.00002 93 Torsion 6 3 1 14 99.17422 -0.00004 - 94 Torsion 6 3 5 10 -53.12309 0.00001 + 94 Torsion 6 3 5 10 -53.12308 0.00001 95 Torsion 6 3 5 15 -176.10666 0.00002 96 Torsion 6 7 4 8 162.95107 0.00001 97 Torsion 7 4 2 13 -99.17422 0.00004 - 98 Torsion 7 4 5 10 53.12309 -0.00001 + 98 Torsion 7 4 5 10 53.12308 -0.00001 99 Torsion 7 4 5 15 176.10666 -0.00002 100 Torsion 7 6 3 9 -162.95107 -0.00001 101 Torsion 8 4 7 11 -74.06238 0.00001 @@ -8018,10 +8021,10 @@ task scf saddle # go for the TS 43 Bend 5 3 9 123.10956 0.01509 44 Bend 5 4 7 89.23304 -0.05408 45 Bend 5 4 8 123.10956 0.01509 - 46 Bend 6 3 9 103.24014 -0.02841 + 46 Bend 6 3 9 103.24015 -0.02841 47 Bend 6 7 11 120.46074 0.03471 48 Bend 6 7 17 120.12808 0.02859 - 49 Bend 7 4 8 103.24014 -0.02841 + 49 Bend 7 4 8 103.24015 -0.02841 50 Bend 7 6 12 120.46074 0.03471 51 Bend 7 6 16 120.12808 0.02859 52 Bend 10 5 15 109.42400 0.00966 @@ -8035,7 +8038,7 @@ task scf saddle # go for the TS 60 Torsion 1 3 6 16 -170.73647 0.01333 61 Torsion 1 3 5 4 -27.86958 0.12589 62 Torsion 1 3 5 10 -152.70004 0.05595 - 63 Torsion 1 3 5 15 84.31638 0.07047 + 63 Torsion 1 3 5 15 84.31639 0.07047 64 Torsion 2 1 3 6 -73.31391 -0.02554 65 Torsion 2 1 3 5 18.71512 -0.08915 66 Torsion 2 1 3 9 173.24937 0.02453 @@ -8044,7 +8047,7 @@ task scf saddle # go for the TS 69 Torsion 2 4 7 17 170.73647 -0.01333 70 Torsion 2 4 5 3 27.86958 -0.12589 71 Torsion 2 4 5 10 152.70004 -0.05595 - 72 Torsion 2 4 5 15 -84.31638 -0.07047 + 72 Torsion 2 4 5 15 -84.31639 -0.07047 73 Torsion 3 6 7 4 0.00000 0.00000 74 Torsion 3 6 7 11 -104.55825 0.08042 75 Torsion 3 6 7 17 99.94045 -0.08439 @@ -8059,18 +8062,18 @@ task scf saddle # go for the TS 84 Torsion 4 5 3 9 177.05799 0.01244 85 Torsion 5 3 6 7 -39.02942 0.00298 86 Torsion 5 3 6 12 -162.01598 -0.00733 - 87 Torsion 5 3 6 16 82.47947 0.01037 + 87 Torsion 5 3 6 16 82.47947 0.01038 88 Torsion 5 3 1 14 -168.79675 -0.07212 89 Torsion 5 4 7 6 39.02942 -0.00298 90 Torsion 5 4 7 11 162.01598 0.00733 - 91 Torsion 5 4 7 17 -82.47947 -0.01037 + 91 Torsion 5 4 7 17 -82.47947 -0.01038 92 Torsion 5 4 2 13 168.79675 0.07212 93 Torsion 6 3 1 14 99.17422 -0.00851 - 94 Torsion 6 3 5 10 -53.12309 0.01062 + 94 Torsion 6 3 5 10 -53.12308 0.01062 95 Torsion 6 3 5 15 -176.10666 0.02514 96 Torsion 6 7 4 8 162.95107 -0.00622 97 Torsion 7 4 2 13 -99.17422 0.00851 - 98 Torsion 7 4 5 10 53.12309 -0.01062 + 98 Torsion 7 4 5 10 53.12308 -0.01062 99 Torsion 7 4 5 15 176.10666 -0.02514 100 Torsion 7 6 3 9 -162.95107 0.00622 101 Torsion 8 4 7 11 -74.06238 0.00410 @@ -8103,23 +8106,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45170565 -1.30528041 0.70025514 - 2 C 6.0000 0.45170565 -1.30528041 -0.70025514 - 3 C 6.0000 -0.44767428 -0.35719868 1.15706454 - 4 C 6.0000 -0.44767428 -0.35719868 -1.15706454 - 5 C 6.0000 -1.38077038 -0.04590829 0.00000000 - 6 C 6.0000 0.68972735 1.47188242 0.68597938 - 7 C 6.0000 0.68972735 1.47188242 -0.68597938 - 8 H 1.0000 -0.71970174 -0.21542765 -2.18224410 - 9 H 1.0000 -0.71970174 -0.21542765 2.18224410 - 10 H 1.0000 -1.81933924 0.93742171 0.00000000 - 11 H 1.0000 1.56889977 1.19374174 -1.22994814 - 12 H 1.0000 1.56889977 1.19374174 1.22994814 - 13 H 1.0000 1.13220675 -1.85538812 -1.31538848 - 14 H 1.0000 1.13220675 -1.85538812 1.31538848 - 15 H 1.0000 -2.17268589 -0.79618552 0.00000000 - 16 H 1.0000 -0.00493516 2.08685317 1.22622360 - 17 H 1.0000 -0.00493516 2.08685317 -1.22622360 + 1 C 6.0000 -0.45170565 1.30528041 0.70025514 + 2 C 6.0000 -0.45170565 1.30528041 -0.70025514 + 3 C 6.0000 0.44767428 0.35719867 1.15706454 + 4 C 6.0000 0.44767428 0.35719867 -1.15706454 + 5 C 6.0000 1.38077038 0.04590828 0.00000000 + 6 C 6.0000 -0.68972734 -1.47188243 0.68597939 + 7 C 6.0000 -0.68972734 -1.47188243 -0.68597939 + 8 H 1.0000 0.71970172 0.21542765 -2.18224411 + 9 H 1.0000 0.71970172 0.21542765 2.18224411 + 10 H 1.0000 1.81933926 -0.93742171 0.00000000 + 11 H 1.0000 -1.56889975 -1.19374172 -1.22994813 + 12 H 1.0000 -1.56889975 -1.19374172 1.22994813 + 13 H 1.0000 -1.13220676 1.85538811 -1.31538848 + 14 H 1.0000 -1.13220676 1.85538811 1.31538848 + 15 H 1.0000 2.17268590 0.79618551 0.00000000 + 16 H 1.0000 0.00493514 -2.08685318 1.22622363 + 17 H 1.0000 0.00493514 -2.08685318 -1.22622363 Atomic Mass ----------- @@ -8128,13 +8131,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9237041424 + Effective nuclear repulsion energy (a.u.) 296.9237041982 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0026388644 -0.0034303126 0.0000000000 + -0.0026386676 0.0034298888 0.0000000000 Symmetry information -------------------- @@ -8163,28 +8166,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 34.9s + Forming initial guess at 40.7s - Starting SCF solution at 34.9s + Starting SCF solution at 40.7s Final RHF results ------------------ - Total SCF energy = -269.270158601972 - One-electron energy = -951.229431657112 - Two-electron energy = 385.035568912753 - Nuclear repulsion energy = 296.923704142387 + Total SCF energy = -269.270158601975 + One-electron energy = -951.229431768317 + Two-electron energy = 385.035568968134 + Nuclear repulsion energy = 296.923704198208 - Time for solution = 0.7s + Time for solution = 0.6s NWChem Gradients Module @@ -8196,28 +8199,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.853600 -2.466622 1.323290 -0.000125 -0.000052 -0.000183 - 2 C 0.853600 -2.466622 -1.323290 -0.000125 -0.000052 0.000183 - 3 C -0.845982 -0.675008 2.186535 0.000078 -0.000009 0.000031 - 4 C -0.845982 -0.675008 -2.186535 0.000078 -0.000009 -0.000031 - 5 C -2.609278 -0.086754 0.000000 0.000024 -0.000106 0.000000 - 6 C 1.303396 2.781454 1.296313 -0.000025 0.000017 -0.000067 - 7 C 1.303396 2.781454 -1.296313 -0.000025 0.000017 0.000067 - 8 H -1.360039 -0.407099 -4.123843 -0.000002 0.000015 0.000019 - 9 H -1.360039 -0.407099 4.123843 -0.000002 0.000015 -0.000019 - 10 H -3.438053 1.771470 0.000000 -0.000022 0.000050 0.000000 - 11 H 2.964791 2.255845 -2.324265 -0.000011 0.000000 -0.000026 - 12 H 2.964791 2.255845 2.324265 -0.000011 0.000000 0.000026 - 13 H 2.139561 -3.506175 -2.485724 0.000044 0.000036 -0.000028 - 14 H 2.139561 -3.506175 2.485724 0.000044 0.000036 0.000028 - 15 H -4.105781 -1.504572 0.000000 0.000032 0.000018 0.000000 - 16 H -0.009326 3.943581 2.317227 0.000024 0.000012 0.000012 - 17 H -0.009326 3.943581 -2.317227 0.000024 0.000012 -0.000012 + 1 C -0.853600 2.466622 1.323290 0.000125 0.000052 -0.000183 + 2 C -0.853600 2.466622 -1.323290 0.000125 0.000052 0.000183 + 3 C 0.845982 0.675008 2.186535 -0.000078 0.000009 0.000031 + 4 C 0.845982 0.675008 -2.186535 -0.000078 0.000009 -0.000031 + 5 C 2.609278 0.086754 0.000000 -0.000024 0.000106 0.000000 + 6 C -1.303396 -2.781454 1.296313 0.000025 -0.000017 -0.000067 + 7 C -1.303396 -2.781454 -1.296313 0.000025 -0.000017 0.000067 + 8 H 1.360039 0.407099 -4.123843 0.000002 -0.000015 0.000019 + 9 H 1.360039 0.407099 4.123843 0.000002 -0.000015 -0.000019 + 10 H 3.438053 -1.771470 0.000000 0.000022 -0.000050 0.000000 + 11 H -2.964791 -2.255845 -2.324265 0.000011 0.000000 -0.000026 + 12 H -2.964791 -2.255845 2.324265 0.000011 0.000000 0.000026 + 13 H -2.139561 3.506175 -2.485724 -0.000044 -0.000036 -0.000028 + 14 H -2.139561 3.506175 2.485724 -0.000044 -0.000036 0.000028 + 15 H 4.105781 1.504572 0.000000 -0.000032 -0.000018 0.000000 + 16 H 0.009326 -3.943581 2.317227 -0.000024 -0.000012 0.000012 + 17 H 0.009326 -3.943581 -2.317227 -0.000024 -0.000012 -0.000012 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -269.27015860 8.7D-06 0.00010 0.00002 0.00235 0.00548 36.2 +@ 2 -269.27015860 8.7D-06 0.00010 0.00002 0.00235 0.00548 42.2 ok ok @@ -8494,23 +8497,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45183659 -1.30510527 0.70032084 - 2 C 6.0000 0.45183659 -1.30510527 -0.70032084 - 3 C 6.0000 -0.44776807 -0.35717871 1.15705961 - 4 C 6.0000 -0.44776807 -0.35717871 -1.15705961 - 5 C 6.0000 -1.38084743 -0.04582287 0.00000000 - 6 C 6.0000 0.68977086 1.47179729 0.68599864 - 7 C 6.0000 0.68977086 1.47179729 -0.68599864 - 8 H 1.0000 -0.71983275 -0.21550725 -2.18226763 - 9 H 1.0000 -0.71983275 -0.21550725 2.18226763 - 10 H 1.0000 -1.81940455 0.93741680 0.00000000 - 11 H 1.0000 1.56900253 1.19362653 -1.22984663 - 12 H 1.0000 1.56900253 1.19362653 1.22984663 - 13 H 1.0000 1.13229456 -1.85527432 -1.31537858 - 14 H 1.0000 1.13229456 -1.85527432 1.31537858 - 15 H 1.0000 -2.17281056 -0.79614743 0.00000000 - 16 H 1.0000 -0.00494186 2.08676491 1.22619105 - 17 H 1.0000 -0.00494186 2.08676491 -1.22619105 + 1 C 6.0000 -0.45183659 1.30510526 0.70032084 + 2 C 6.0000 -0.45183659 1.30510526 -0.70032084 + 3 C 6.0000 0.44776807 0.35717871 1.15705961 + 4 C 6.0000 0.44776807 0.35717871 -1.15705961 + 5 C 6.0000 1.38084743 0.04582287 0.00000000 + 6 C 6.0000 -0.68977086 -1.47179730 0.68599864 + 7 C 6.0000 -0.68977086 -1.47179730 -0.68599864 + 8 H 1.0000 0.71983275 0.21550725 -2.18226763 + 9 H 1.0000 0.71983275 0.21550725 2.18226763 + 10 H 1.0000 1.81940455 -0.93741680 0.00000000 + 11 H 1.0000 -1.56900252 -1.19362653 -1.22984663 + 12 H 1.0000 -1.56900252 -1.19362653 1.22984663 + 13 H 1.0000 -1.13229456 1.85527431 -1.31537858 + 14 H 1.0000 -1.13229456 1.85527431 1.31537858 + 15 H 1.0000 2.17281057 0.79614742 0.00000000 + 16 H 1.0000 0.00494186 -2.08676491 1.22619106 + 17 H 1.0000 0.00494186 -2.08676491 -1.22619106 Atomic Mass ----------- @@ -8519,13 +8522,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9229249368 + Effective nuclear repulsion energy (a.u.) 296.9229249527 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0034351800 -0.0005449240 0.0000000000 + -0.0034351028 0.0005446731 0.0000000000 Symmetry information -------------------- @@ -8554,26 +8557,26 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 36.3s + Forming initial guess at 42.3s - Starting SCF solution at 36.3s + Starting SCF solution at 42.3s Final RHF results ------------------ - Total SCF energy = -269.270158740517 - One-electron energy = -951.228038907985 - Two-electron energy = 385.034955230678 - Nuclear repulsion energy = 296.922924936790 + Total SCF energy = -269.270158740520 + One-electron energy = -951.228038938754 + Two-electron energy = 385.034955245504 + Nuclear repulsion energy = 296.922924952729 Time for solution = 0.5s @@ -8587,28 +8590,28 @@ task scf saddle # go for the TS atom coordinates gradient x y z x y z - 1 C 0.853847 -2.466291 1.323414 -0.000052 -0.000055 -0.000037 - 2 C 0.853847 -2.466291 -1.323414 -0.000052 -0.000055 0.000037 - 3 C -0.846159 -0.674970 2.186526 0.000036 -0.000001 0.000004 - 4 C -0.846159 -0.674970 -2.186526 0.000036 -0.000001 -0.000004 - 5 C -2.609423 -0.086593 0.000000 0.000006 0.000026 0.000000 - 6 C 1.303478 2.781294 1.296349 -0.000013 0.000000 -0.000012 - 7 C 1.303478 2.781294 -1.296349 -0.000013 0.000000 0.000012 - 8 H -1.360287 -0.407250 -4.123888 -0.000004 0.000009 0.000002 - 9 H -1.360287 -0.407250 4.123888 -0.000004 0.000009 -0.000002 - 10 H -3.438176 1.771461 0.000000 -0.000004 -0.000010 0.000000 - 11 H 2.964985 2.255627 -2.324073 -0.000003 -0.000006 -0.000008 - 12 H 2.964985 2.255627 2.324073 -0.000003 -0.000006 0.000008 - 13 H 2.139726 -3.505960 -2.485705 0.000025 0.000036 -0.000002 - 14 H 2.139726 -3.505960 2.485705 0.000025 0.000036 0.000002 - 15 H -4.106017 -1.504500 0.000000 0.000002 -0.000010 0.000000 - 16 H -0.009339 3.943414 2.317165 0.000008 0.000012 0.000003 - 17 H -0.009339 3.943414 -2.317165 0.000008 0.000012 -0.000003 + 1 C -0.853847 2.466291 1.323414 0.000052 0.000055 -0.000037 + 2 C -0.853847 2.466291 -1.323414 0.000052 0.000055 0.000037 + 3 C 0.846159 0.674970 2.186526 -0.000036 0.000001 0.000004 + 4 C 0.846159 0.674970 -2.186526 -0.000036 0.000001 -0.000004 + 5 C 2.609423 0.086593 0.000000 -0.000006 -0.000026 0.000000 + 6 C -1.303478 -2.781294 1.296349 0.000013 0.000000 -0.000012 + 7 C -1.303478 -2.781294 -1.296349 0.000013 0.000000 0.000012 + 8 H 1.360287 0.407250 -4.123888 0.000004 -0.000009 0.000002 + 9 H 1.360287 0.407250 4.123888 0.000004 -0.000009 -0.000002 + 10 H 3.438176 -1.771461 0.000000 0.000004 0.000010 0.000000 + 11 H -2.964985 -2.255627 -2.324073 0.000003 0.000006 -0.000008 + 12 H -2.964985 -2.255627 2.324073 0.000003 0.000006 0.000008 + 13 H -2.139726 3.505960 -2.485705 -0.000025 -0.000036 -0.000002 + 14 H -2.139726 3.505960 2.485705 -0.000025 -0.000036 0.000002 + 15 H 4.106017 1.504500 0.000000 -0.000002 0.000010 0.000000 + 16 H 0.009339 -3.943414 2.317165 -0.000008 -0.000012 0.000003 + 17 H 0.009339 -3.943414 -2.317165 -0.000008 -0.000012 -0.000003 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -269.27015874 -1.4D-07 0.00002 0.00000 0.00016 0.00033 37.4 +@ 3 -269.27015874 -1.4D-07 0.00002 0.00000 0.00016 0.00033 43.5 ok ok ok ok @@ -8654,14 +8657,14 @@ task scf saddle # go for the TS 29 Bend 3 6 7 102.33661 0.00000 30 Bend 3 6 12 95.71873 0.00000 31 Bend 3 6 16 91.93765 0.00001 - 32 Bend 3 1 14 125.16329 -0.00001 + 32 Bend 3 1 14 125.16328 -0.00001 33 Bend 3 5 4 99.26198 0.00000 34 Bend 3 5 10 115.94543 0.00000 35 Bend 3 5 15 107.75887 0.00000 36 Bend 4 7 6 102.33661 0.00000 37 Bend 4 7 11 95.71873 0.00000 38 Bend 4 7 17 91.93765 0.00001 - 39 Bend 4 2 13 125.16329 -0.00001 + 39 Bend 4 2 13 125.16328 -0.00001 40 Bend 4 5 10 115.94543 0.00000 41 Bend 4 5 15 107.75887 0.00000 42 Bend 5 3 6 89.09143 0.00000 @@ -8747,7 +8750,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -269.27015874 -1.4D-07 0.00002 0.00000 0.00016 0.00033 37.4 +@ 3 -269.27015874 -1.4D-07 0.00002 0.00000 0.00016 0.00033 43.5 ok ok ok ok @@ -8793,14 +8796,14 @@ task scf saddle # go for the TS 29 Bend 3 6 7 102.33661 0.00000 30 Bend 3 6 12 95.71873 0.00000 31 Bend 3 6 16 91.93765 0.00001 - 32 Bend 3 1 14 125.16329 -0.00001 + 32 Bend 3 1 14 125.16328 -0.00001 33 Bend 3 5 4 99.26198 0.00000 34 Bend 3 5 10 115.94543 0.00000 35 Bend 3 5 15 107.75887 0.00000 36 Bend 4 7 6 102.33661 0.00000 37 Bend 4 7 11 95.71873 0.00000 38 Bend 4 7 17 91.93765 0.00001 - 39 Bend 4 2 13 125.16329 -0.00001 + 39 Bend 4 2 13 125.16328 -0.00001 40 Bend 4 5 10 115.94543 0.00000 41 Bend 4 5 15 107.75887 0.00000 42 Bend 5 3 6 89.09143 0.00000 @@ -8887,23 +8890,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45183659 -1.30510527 0.70032084 - 2 C 6.0000 0.45183659 -1.30510527 -0.70032084 - 3 C 6.0000 -0.44776807 -0.35717871 1.15705961 - 4 C 6.0000 -0.44776807 -0.35717871 -1.15705961 - 5 C 6.0000 -1.38084743 -0.04582287 0.00000000 - 6 C 6.0000 0.68977086 1.47179729 0.68599864 - 7 C 6.0000 0.68977086 1.47179729 -0.68599864 - 8 H 1.0000 -0.71983275 -0.21550725 -2.18226763 - 9 H 1.0000 -0.71983275 -0.21550725 2.18226763 - 10 H 1.0000 -1.81940455 0.93741680 0.00000000 - 11 H 1.0000 1.56900253 1.19362653 -1.22984663 - 12 H 1.0000 1.56900253 1.19362653 1.22984663 - 13 H 1.0000 1.13229456 -1.85527432 -1.31537858 - 14 H 1.0000 1.13229456 -1.85527432 1.31537858 - 15 H 1.0000 -2.17281056 -0.79614743 0.00000000 - 16 H 1.0000 -0.00494186 2.08676491 1.22619105 - 17 H 1.0000 -0.00494186 2.08676491 -1.22619105 + 1 C 6.0000 -0.45183659 1.30510526 0.70032084 + 2 C 6.0000 -0.45183659 1.30510526 -0.70032084 + 3 C 6.0000 0.44776807 0.35717871 1.15705961 + 4 C 6.0000 0.44776807 0.35717871 -1.15705961 + 5 C 6.0000 1.38084743 0.04582287 0.00000000 + 6 C 6.0000 -0.68977086 -1.47179730 0.68599864 + 7 C 6.0000 -0.68977086 -1.47179730 -0.68599864 + 8 H 1.0000 0.71983275 0.21550725 -2.18226763 + 9 H 1.0000 0.71983275 0.21550725 2.18226763 + 10 H 1.0000 1.81940455 -0.93741680 0.00000000 + 11 H 1.0000 -1.56900252 -1.19362653 -1.22984663 + 12 H 1.0000 -1.56900252 -1.19362653 1.22984663 + 13 H 1.0000 -1.13229456 1.85527431 -1.31537858 + 14 H 1.0000 -1.13229456 1.85527431 1.31537858 + 15 H 1.0000 2.17281057 0.79614742 0.00000000 + 16 H 1.0000 0.00494186 -2.08676491 1.22619106 + 17 H 1.0000 0.00494186 -2.08676491 -1.22619106 Atomic Mass ----------- @@ -8912,13 +8915,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9229249368 + Effective nuclear repulsion energy (a.u.) 296.9229249527 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0034351800 -0.0005449240 0.0000000000 + -0.0034351028 0.0005446731 0.0000000000 Symmetry information -------------------- @@ -8979,20 +8982,20 @@ task scf saddle # go for the TS 29 Bend 3 6 7 102.33661 0.00444 30 Bend 3 6 12 95.71873 -0.21635 31 Bend 3 6 16 91.93765 -0.27797 - 32 Bend 3 1 14 125.16329 0.02759 + 32 Bend 3 1 14 125.16328 0.02759 33 Bend 3 5 4 99.26198 0.03512 34 Bend 3 5 10 115.94543 0.03275 35 Bend 3 5 15 107.75887 -0.04966 36 Bend 4 7 6 102.33661 0.00444 37 Bend 4 7 11 95.71873 -0.21635 38 Bend 4 7 17 91.93765 -0.27797 - 39 Bend 4 2 13 125.16329 0.02759 + 39 Bend 4 2 13 125.16328 0.02759 40 Bend 4 5 10 115.94543 0.03275 41 Bend 4 5 15 107.75887 -0.04966 42 Bend 5 3 6 89.09143 -0.14005 - 43 Bend 5 3 9 123.13201 0.02269 + 43 Bend 5 3 9 123.13201 0.02270 44 Bend 5 4 7 89.09143 -0.14005 - 45 Bend 5 4 8 123.13201 0.02269 + 45 Bend 5 4 8 123.13201 0.02270 46 Bend 6 3 9 103.06394 -0.17747 47 Bend 6 7 11 120.52946 0.06895 48 Bend 6 7 17 120.20925 0.08126 @@ -9033,11 +9036,11 @@ task scf saddle # go for the TS 83 Torsion 4 5 3 6 71.86545 0.15914 84 Torsion 4 5 3 9 176.91221 -0.14516 85 Torsion 5 3 6 7 -39.05633 -0.02651 - 86 Torsion 5 3 6 12 -162.04622 -0.02983 + 86 Torsion 5 3 6 12 -162.04622 -0.02982 87 Torsion 5 3 6 16 82.46030 -0.01879 88 Torsion 5 3 1 14 -169.00344 -0.20626 89 Torsion 5 4 7 6 39.05633 0.02651 - 90 Torsion 5 4 7 11 162.04622 0.02983 + 90 Torsion 5 4 7 11 162.04622 0.02982 91 Torsion 5 4 7 17 -82.46030 0.01879 92 Torsion 5 4 2 13 169.00344 0.20626 93 Torsion 6 3 1 14 99.12134 -0.05403 @@ -9127,7 +9130,7 @@ task scf saddle # go for the TS - Task times cpu: 4.6s wall: 4.9s + Task times cpu: 4.5s wall: 5.5s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -9138,10 +9141,10 @@ task scf saddle # go for the TS ------------------------------ create destroy get put acc scatter gather read&inc -calls: 8822 8822 1.76e+05 2.58e+04 1.06e+05 0 0 3.38e+04 -number of processes/call 1.19e+00 1.46e+00 1.06e+00 0.00e+00 0.00e+00 -bytes total: 2.54e+08 8.99e+07 6.75e+07 0.00e+00 0.00e+00 2.71e+05 -bytes remote: 1.16e+08 2.60e+07 4.06e+07 0.00e+00 0.00e+00 0.00e+00 +calls: 9000 9000 1.91e+05 2.78e+04 1.14e+05 0 0 3.74e+04 +number of processes/call 1.24e+00 1.47e+00 1.06e+00 0.00e+00 0.00e+00 +bytes total: 2.76e+08 1.13e+08 9.30e+07 0.00e+00 0.00e+00 2.99e+05 +bytes remote: 1.36e+08 2.54e+07 5.72e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 286880 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -9180,18 +9183,21 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z.Zhang. - Total times cpu: 34.9s wall: 37.4s + Total times cpu: 33.5s wall: 43.6s diff --git a/QA/tests/h2o_opt/h2o_opt.out b/QA/tests/h2o_opt/h2o_opt.out index d711d151e8..eb43116a3f 100644 --- a/QA/tests/h2o_opt/h2o_opt.out +++ b/QA/tests/h2o_opt/h2o_opt.out @@ -1,11 +1,19 @@ +All connections between all procs tested: SUCCESS argument 1 = h2o_opt.nw - + ============================== echo of input deck ============================== echo start h2o_opt_dat +# NOTE +# ==== +# +# This test case currently fails, but it should actually complete +# successfully or stop with a helpful error message. See the README +# file for more details. + geometry h2o_c1 units angstroms symmetry c1 zmatrix @@ -63,26 +71,26 @@ task scf optimize - - - Northwest Computational Chemistry Package (NWChem) 6.1 + + + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -98,19 +106,21 @@ task scf optimize Job information --------------- - hostname = moser - program = /home/edo/nwchem-6.1/bin/LINUX64/nwchem - date = Wed Jan 4 16:04:37 2012 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 24 14:10:17 2013 - compiled = Wed_Jan_04_16:04:31_2012 - source = /home/edo/nwchem-6.1 - nwchem branch = 6.1 - input = h2o_opt.nw - prefix = h2o_opt_dat. - data base = ./h2o_opt_dat.db - status = startup - nproc = 3 - time left = -1s + compiled = Tue_Sep_24_14:06:36_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 + nwchem branch = Development + nwchem revision = 24582 + ga revision = 10418 + input = h2o_opt.nw + prefix = h2o_opt_dat. + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.db + status = startup + nproc = 4 + time left = -1s @@ -127,43 +137,43 @@ task scf optimize Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "h2o_c1" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - - - + + + Geometry "h2o_c1" -> "" ----------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.11412678 0.00000000 -0.08291796 2 H 1.0000 -0.11412678 0.00000000 1.11708204 3 H 1.0000 1.02714104 0.00000000 -0.45373835 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.3282379250 @@ -172,7 +182,7 @@ task scf optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (user) @@ -181,14 +191,14 @@ task scf optimize Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch OH1 2 1 1.20000 2*Stretch OH2 3 1 1.20000 3 Bend HOH 3 1 2 108.00000 - - + + XYZ format geometry ------------------- 3 @@ -196,31 +206,31 @@ task scf optimize O -0.11412678 0.00000000 -0.08291796 H -0.11412678 0.00000000 1.11708204 H 1.02714104 0.00000000 -0.45373835 - + Scaling coordinates for geometry "h2o_c2v" by 1.889725989 (inverse scale = 0.529177249) C2V symmetry detected - - + + Geometry "h2o_c2v" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.14106846 - 2 H 1.0000 0.97082039 0.00000000 -0.56427384 - 3 H 1.0000 -0.97082039 0.00000000 -0.56427384 - + 1 O 8.0000 0.00000000 0.00000000 -0.14106846 + 2 H 1.0000 -0.97082039 0.00000000 0.56427384 + 3 H 1.0000 0.97082039 0.00000000 0.56427384 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.3282379250 @@ -229,19 +239,19 @@ task scf optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (user) @@ -250,46 +260,46 @@ task scf optimize Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch OH1 2 1 1.20000 2*Stretch OH2 3 1 1.20000 3 Bend HOH 3 1 2 108.00000 - - + + XYZ format geometry ------------------- 3 h2o_c2v - O 0.00000000 0.00000000 0.14106846 - H 0.97082039 0.00000000 -0.56427384 - H -0.97082039 0.00000000 -0.56427384 - + O 0.00000000 0.00000000 -0.14106846 + H -0.97082039 0.00000000 0.56427384 + H 0.97082039 0.00000000 0.56427384 + Scaling coordinates for geometry "h2o_cs" by 1.889725989 (inverse scale = 0.529177249) CS symmetry detected - - + + Geometry "h2o_cs" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.13347837 0.02292327 0.00000000 - 2 H 1.0000 -0.60712127 0.83625726 0.00000000 - 3 H 1.0000 -0.46070568 -1.01964343 0.00000000 - + 1 O 8.0000 -0.13347837 -0.02292327 0.00000000 + 2 H 1.0000 0.60712127 -0.83625726 0.00000000 + 3 H 1.0000 0.46070568 1.01964343 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.6606592457 @@ -298,19 +308,19 @@ task scf optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 3 - + Z-matrix (user) @@ -319,22 +329,25 @@ task scf optimize Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch OH1 2 1 1.10000 2*Stretch OH2 3 1 1.20000 3 Bend HOH 3 1 2 108.00000 - - + + XYZ format geometry ------------------- 3 h2o_cs - O 0.13347837 0.02292327 0.00000000 - H -0.60712127 0.83625726 0.00000000 - H -0.46070568 -1.01964343 0.00000000 - + O -0.13347837 -0.02292327 0.00000000 + H 0.60712127 -0.83625726 0.00000000 + H 0.46070568 1.01964343 0.00000000 + + library name resolved from: environment + library file name is: + Summary of "ao basis" -> "" (cartesian) @@ -344,12 +357,12 @@ task scf optimize * 6-31G* on all atoms - - + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -373,41 +386,41 @@ task scf optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 OH1 2 OH2 3 HOH - + Variables with the same non-blank name are constrained to be equal - + Number of frozen variables = 1 Frozen variables = 2 - + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "h2o_c1" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.11412678 0.00000000 -0.08291796 2 H 1.0000 -0.11412678 0.00000000 1.11708204 3 H 1.0000 1.02714104 0.00000000 -0.45373835 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.3282379250 @@ -416,7 +429,7 @@ task scf optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Basis "ao basis" -> "ao basis" (cartesian) ----- O (Oxygen) @@ -429,21 +442,21 @@ task scf optimize 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -451,9 +464,9 @@ task scf optimize 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -466,8 +479,8 @@ task scf optimize NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -477,7 +490,7 @@ task scf optimize charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -491,14 +504,14 @@ task scf optimize - Forming initial guess at 1.0s + Forming initial guess at 1.1s + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -507,7 +520,7 @@ task scf optimize 2-e energy = 35.736228 HOMO = -0.415525 LUMO = 0.027881 - + Starting SCF solution at 1.1s @@ -525,9 +538,9 @@ task scf optimize #quartets = 1.540D+03 #integrals = 7.659D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -536,96 +549,96 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8791657861 8.72D-01 3.99D-01 0.0 - 2 -75.9233873320 2.34D-01 1.39D-01 0.0 - 3 -75.9275276310 5.80D-02 3.20D-02 0.0 + 1 -75.8791657861 8.72D-01 3.99D-01 0.1 + 2 -75.9233873320 2.34D-01 1.39D-01 0.1 + 3 -75.9275276310 5.80D-02 3.20D-02 0.1 4 -75.9278874215 1.89D-03 7.72D-04 0.1 - 5 -75.9278877753 9.78D-06 5.17D-06 0.1 + 5 -75.9278877754 9.78D-06 5.17D-06 0.1 Final RHF results ------------------ - Total SCF energy = -75.927887775349 - One-electron energy = -119.592295077545 - Two-electron energy = 36.336169377238 + Total SCF energy = -75.927887775351 + One-electron energy = -119.592295077548 + Two-electron energy = 36.336169377239 Nuclear repulsion energy = 7.328237924958 - Time for solution = 0.0s + Time for solution = 0.1s Final eigenvalues ----------------- 1 - 1 -20.6012 - 2 -1.2501 - 3 -0.5989 - 4 -0.5216 - 5 -0.4882 - 6 0.1453 - 7 0.2280 - 8 0.9418 - 9 0.9530 - 10 1.1327 - 11 1.1677 - 12 1.3621 - 13 1.4022 - 14 2.0765 - 15 2.0800 - + 1 -20.6012 + 2 -1.2501 + 3 -0.5989 + 4 -0.5216 + 5 -0.4882 + 6 0.1453 + 7 0.2280 + 8 0.9418 + 9 0.9530 + 10 1.1327 + 11 1.1677 + 12 1.3621 + 13 1.4022 + 14 2.0765 + 15 2.0800 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.250098D+00 - MO Center= -2.8D-02, 2.7D-17, -2.0D-02, r^2= 5.3D-01 + MO Center= -2.8D-02, -6.3D-17, -2.0D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.511378 1 O s 2 0.490735 1 O s 1 -0.217990 1 O s - + Vector 3 Occ=2.000000D+00 E=-5.988835D-01 - MO Center= 1.0D-01, -6.7D-18, 7.5D-02, r^2= 1.0D+00 + MO Center= 1.0D-01, -1.6D-18, 7.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.380802 1 O pz 3 -0.276669 1 O px 9 0.271273 1 O pz 16 0.206756 2 H s 18 -0.206756 3 H s 7 -0.197091 1 O px 17 0.171529 2 H s 19 -0.171529 3 H s - + Vector 4 Occ=2.000000D+00 E=-5.215889D-01 - MO Center= -4.9D-02, -9.0D-17, -3.6D-02, r^2= 9.0D-01 + MO Center= -4.9D-02, -4.5D-17, -3.6D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.428880 1 O px 7 0.327844 1 O px 5 0.311599 1 O pz 6 -0.258525 1 O s 9 0.238192 1 O pz - + Vector 5 Occ=2.000000D+00 E=-4.882251D-01 - MO Center= -1.0D-01, 8.3D-19, -7.5D-02, r^2= 5.9D-01 + MO Center= -1.0D-01, 3.1D-16, -7.5D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649346 1 O py 8 0.501328 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.452810D-01 - MO Center= 4.6D-01, 1.0D-16, 3.3D-01, r^2= 2.5D+00 + MO Center= 4.6D-01, 5.9D-18, 3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.922166 1 O s 17 -0.822330 2 H s 19 -0.822330 3 H s 7 0.403664 1 O px 9 0.293279 1 O pz 3 0.242904 1 O px 5 0.176480 1 O pz - + Vector 7 Occ=0.000000D+00 E= 2.280099D-01 - MO Center= 4.3D-01, -2.2D-18, 3.1D-01, r^2= 2.6D+00 + MO Center= 4.3D-01, -4.7D-18, 3.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.973822 2 H s 19 0.973822 3 H s - 9 0.583856 1 O pz 7 -0.424196 1 O px - 5 0.317589 1 O pz 3 -0.230742 1 O px - + 17 0.973822 2 H s 19 -0.973822 3 H s + 9 -0.583856 1 O pz 7 0.424196 1 O px + 5 -0.317589 1 O pz 3 0.230742 1 O px + Vector 8 Occ=0.000000D+00 E= 9.418224D-01 - MO Center= 4.9D-01, 4.1D-17, 3.5D-01, r^2= 1.9D+00 + MO Center= 4.9D-01, -2.7D-17, 3.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.818471 2 H s 18 0.818471 3 H s @@ -633,18 +646,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.770740 3 H s 2 -0.344766 1 O s 3 -0.248279 1 O px 13 -0.186019 1 O dyy 5 -0.180385 1 O pz - + Vector 9 Occ=0.000000D+00 E= 9.530190D-01 - MO Center= 3.6D-01, 8.1D-18, 2.6D-01, r^2= 2.2D+00 + MO Center= 3.6D-01, 2.8D-17, 2.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.886074 2 H s 19 0.886074 3 H s 16 0.835935 2 H s 18 -0.835935 3 H s 5 -0.216824 1 O pz 10 -0.161271 1 O dxx 15 0.161271 1 O dzz 3 0.157532 1 O px - + Vector 10 Occ=0.000000D+00 E= 1.132664D+00 - MO Center= -5.1D-01, 8.5D-17, -3.7D-01, r^2= 1.1D+00 + MO Center= -5.1D-01, -1.2D-15, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.112031 1 O s 2 -1.063369 1 O s @@ -652,24 +665,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.380188 1 O pz 10 -0.377738 1 O dxx 15 -0.375208 1 O dzz 13 -0.364923 1 O dyy 9 -0.333114 1 O pz 17 -0.259808 2 H s - + Vector 11 Occ=0.000000D+00 E= 1.167741D+00 - MO Center= -1.1D-01, -1.2D-16, -8.1D-02, r^2= 1.1D+00 + MO Center= -1.1D-01, 9.6D-16, -8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.041171 1 O py 4 -0.956240 1 O py - + 8 -1.041171 1 O py 4 0.956240 1 O py + Vector 12 Occ=0.000000D+00 E= 1.362147D+00 - MO Center= -2.2D-01, 5.5D-17, -1.6D-01, r^2= 1.2D+00 + MO Center= -2.2D-01, 6.4D-17, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.149523 1 O pz 7 -0.835178 1 O px 5 -0.788096 1 O pz 3 0.572586 1 O px 17 -0.428748 2 H s 19 0.428748 3 H s 16 -0.151422 2 H s 18 0.151422 3 H s - + Vector 13 Occ=0.000000D+00 E= 1.402186D+00 - MO Center= 3.1D-01, -9.6D-17, 2.2D-01, r^2= 1.1D+00 + MO Center= 3.1D-01, 1.2D-16, 2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.478930 1 O s 2 -1.111258 1 O s @@ -677,20 +690,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.558006 1 O px 15 -0.482553 1 O dzz 17 -0.430086 2 H s 19 -0.430086 3 H s 10 -0.413106 1 O dxx 5 -0.405415 1 O pz - + Vector 14 Occ=0.000000D+00 E= 2.076462D+00 - MO Center= -1.4D-01, 3.0D-17, -1.0D-01, r^2= 6.2D-01 + MO Center= -1.4D-01, -1.0D-16, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.488492 1 O dxz 10 0.468512 1 O dxx 13 -0.409762 1 O dyy - + Vector 15 Occ=0.000000D+00 E= 2.079961D+00 - MO Center= -1.1D-01, -6.1D-17, -8.3D-02, r^2= 6.1D-01 + MO Center= -1.1D-01, -1.6D-17, -8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.401259 1 O dyz 11 -1.018074 1 O dxy - + center of mass -------------- @@ -701,7 +714,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5.538998551481 0.000000000000 1.713699319383 0.000000000000 9.964367778361 0.000000000000 1.713699319383 0.000000000000 4.425369226880 - + Mulliken analysis of the total density -------------------------------------- @@ -710,32 +723,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.77 2.00 0.92 2.70 0.99 2.12 0.05 2 H 1 0.61 0.37 0.25 3 H 1 0.61 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.722181 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.524696 0.000000 0.000000 - + 2 2 0 0 -3.856568 0.000000 4.186155 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.954118 0.000000 -1.849229 2 0 2 0 -5.718027 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.236545 0.000000 5.387857 - - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -748,18 +761,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O -0.215668 0.000000 -0.156692 -0.109623 0.000000 -0.079646 2 H -0.215668 0.000000 2.110979 -0.011706 0.000000 0.131376 3 H 1.941015 0.000000 -0.857441 0.121329 0.000000 -0.051731 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.01 | + | WALL | 0.00 | 0.02 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 1.1 +@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 1.4 Internal coordinate gradient before constraints @@ -771,13 +784,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 1.20000 0.13138 2*Stretch OH2 3 1 1.20000 0.13138 3 Bend HOH 3 1 2 108.00000 0.01405 - + Internal coordinate gradient after constraints @@ -787,19 +800,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 1.20000 0.13138 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 108.00000 0.01405 - - Restricting large step in mode 1 eval= 4.4D-02 step=-3.2D-01 new=-3.0D-01 - Restricting large step in mode 2 eval= 2.3D-01 step=-5.8D-01 new=-3.0D-01 + + Restricting large step in mode 1 eval= 2.3D-01 step=-5.8D-01 new=-3.0D-01 + Restricting large step in mode 3 eval= 4.4D-02 step=-3.2D-01 new=-3.0D-01 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -808,911 +821,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - - Forming initial guess at 1.2s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 1.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9563150807 2.79D-01 1.06D-01 0.1 - 2 -75.9617716864 9.96D-02 5.08D-02 0.1 - 3 -75.9625365000 6.82D-03 2.66D-03 0.1 - 4 -75.9625416835 2.77D-05 1.40D-05 0.1 - - - Final RHF results - ------------------ - - Total SCF energy = -75.962541683492 - One-electron energy = -120.645755054184 - Two-electron energy = 36.779488773957 - Nuclear repulsion energy = 7.903724596735 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.5936 - 2 -1.2825 - 3 -0.6256 - 4 -0.5474 - 5 -0.4943 - 6 0.1631 - 7 0.2560 - 8 0.9334 - 9 1.0391 - 10 1.1310 - 11 1.1650 - 12 1.3466 - 13 1.4545 - 14 2.0427 - 15 2.0667 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.282468D+00 - MO Center= -6.3D-02, 4.5D-17, 6.8D-02, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.490473 1 O s 2 0.483812 1 O s - 1 -0.214597 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.255617D-01 - MO Center= 2.5D-02, 2.5D-19, 9.5D-02, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.475553 1 O pz 9 0.315383 1 O pz - 16 0.246684 2 H s 17 0.163486 2 H s - 18 -0.162871 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.474474D-01 - MO Center= -2.1D-02, -1.5D-16, -8.9D-02, r^2= 8.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.484590 1 O px 7 0.367217 1 O px - 6 -0.270062 1 O s 18 0.198693 3 H s - 5 0.188588 1 O pz 19 0.187609 3 H s - 2 -0.152031 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.942733D-01 - MO Center= -1.5D-01, -2.3D-17, -3.3D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.647031 1 O py 8 0.503689 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.631210D-01 - MO Center= 7.4D-01, 7.5D-17, 2.1D-02, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.038692 3 H s 6 -0.977095 1 O s - 17 0.626167 2 H s 7 -0.528378 1 O px - 3 -0.302578 1 O px - - Vector 7 Occ=0.000000D+00 E= 2.560377D-01 - MO Center= 1.9D-01, 4.1D-17, 7.9D-01, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.414480 2 H s 19 -0.755100 3 H s - 9 -0.678858 1 O pz 6 -0.474111 1 O s - 5 -0.325553 1 O pz 7 0.262157 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.333521D-01 - MO Center= 7.7D-01, -2.3D-17, -2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.151533 3 H s 18 -1.091719 3 H s - 6 -0.463055 1 O s 16 0.414331 2 H s - 17 -0.408587 2 H s 3 0.227861 1 O px - 2 0.188981 1 O s - - Vector 9 Occ=0.000000D+00 E= 1.039063D+00 - MO Center= 9.1D-02, 2.2D-17, 6.7D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.101203 2 H s 17 -0.889372 2 H s - 6 0.870281 1 O s 2 -0.475738 1 O s - 18 0.367592 3 H s 19 -0.364359 3 H s - 13 -0.237577 1 O dyy 3 -0.228367 1 O px - 5 -0.201240 1 O pz 9 -0.195514 1 O pz - - Vector 10 Occ=0.000000D+00 E= 1.131016D+00 - MO Center= -5.6D-01, -4.1D-15, -3.4D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.972767 1 O s 2 -0.985073 1 O s - 3 0.548916 1 O px 7 -0.480400 1 O px - 5 0.435003 1 O pz 15 -0.372763 1 O dzz - 9 -0.356887 1 O pz 10 -0.350621 1 O dxx - 13 -0.333305 1 O dyy 19 -0.202717 3 H s - - Vector 11 Occ=0.000000D+00 E= 1.165040D+00 - MO Center= -1.6D-01, 4.2D-15, -4.2D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.039901 1 O py 4 -0.957804 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.346638D+00 - MO Center= -2.5D-01, 1.4D-16, -2.0D-03, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.216203 1 O pz 5 -0.832196 1 O pz - 7 -0.764849 1 O px 17 -0.737986 2 H s - 3 0.550297 1 O px 19 0.473081 3 H s - 6 0.379321 1 O s - - Vector 13 Occ=0.000000D+00 E= 1.454526D+00 - MO Center= 2.4D-01, 2.0D-16, 2.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.738585 1 O s 2 -1.159917 1 O s - 7 0.963198 1 O px 9 0.738048 1 O pz - 17 -0.636732 2 H s 3 -0.543805 1 O px - 15 -0.510592 1 O dzz 10 -0.459233 1 O dxx - 18 -0.439555 3 H s 16 -0.383828 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.042679D+00 - MO Center= -1.9D-01, 1.3D-16, -6.8D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.552725 1 O dxz 10 0.449084 1 O dxx - 13 -0.243060 1 O dyy 15 -0.165937 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 2.066750D+00 - MO Center= -1.6D-01, -4.3D-16, -5.4D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.681657 1 O dyz 11 -0.413940 1 O dxy - - - center of mass - -------------- - x = -0.16549146 y = 0.00000000 z = -0.00863499 - - moments of inertia (a.u.) - ------------------ - 4.117542681687 0.000000000000 1.072650976825 - 0.000000000000 8.654144266995 0.000000000000 - 1.072650976825 0.000000000000 4.536601585307 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.80 2.00 0.92 2.75 0.98 2.09 0.06 - 2 H 1 0.58 0.43 0.15 - 3 H 1 0.63 0.37 0.26 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.791681 0.000000 -0.593105 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.521787 0.000000 0.507895 - - 2 2 0 0 -3.876435 0.000000 4.280567 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.629292 0.000000 -1.237711 - 2 0 2 0 -5.609124 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.557513 0.000000 4.031190 - - - Parallel integral file used 3 records with 0 large values - - Line search: - step= 1.00 grad=-4.4D-02 hess= 9.0D-03 energy= -75.962542 mode=downhill - new step= 2.43 predicted energy= -75.980916 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "h2o_c1" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.20488994 0.00000000 0.02859560 - 2 H 1.0000 0.04205101 0.00000000 0.80431514 - 3 H 1.0000 0.96172640 0.00000000 -0.25248502 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 9.1058489150 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -1.2006224545 0.0000000000 1.4751105250 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - - Forming initial guess at 1.2s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 1.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9105742007 5.68D-01 2.21D-01 0.1 - 2 -75.9307991285 1.90D-01 9.41D-02 0.1 - 3 -75.9334859544 1.18D-02 5.82D-03 0.2 - 4 -75.9335027629 6.84D-05 3.09D-05 0.2 - - - Final RHF results - ------------------ - - Total SCF energy = -75.933502762900 - One-electron energy = -122.681593939725 - Two-electron energy = 37.642242261870 - Nuclear repulsion energy = 9.105848914956 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.5754 - 2 -1.3672 - 3 -0.6753 - 4 -0.5736 - 5 -0.5069 - 6 0.1605 - 7 0.3009 - 8 0.9040 - 9 1.1117 - 10 1.1618 - 11 1.2397 - 12 1.4384 - 13 1.5049 - 14 1.9957 - 15 2.0329 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.367210D+00 - MO Center= -7.3D-02, 2.4D-17, 2.2D-01, r^2= 4.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.472250 1 O s 6 0.418977 1 O s - 1 -0.208278 1 O s 16 0.192102 2 H s - - Vector 3 Occ=2.000000D+00 E=-6.753243D-01 - MO Center= -1.1D-01, 4.4D-17, 3.9D-03, r^2= 6.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.538302 1 O pz 6 -0.307660 1 O s - 9 0.306473 1 O pz 16 0.267366 2 H s - - Vector 4 Occ=2.000000D+00 E=-5.736443D-01 - MO Center= 3.0D-02, -1.3D-16, -3.0D-02, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.497391 1 O px 7 0.375148 1 O px - 18 0.242129 3 H s 6 -0.224834 1 O s - 19 0.222445 3 H s - - Vector 5 Occ=2.000000D+00 E=-5.069298D-01 - MO Center= -1.9D-01, -7.8D-17, 4.5D-02, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.646387 1 O py 8 0.503935 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.605251D-01 - MO Center= 8.2D-01, 3.6D-17, -3.0D-02, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.095422 3 H s 6 -0.964047 1 O s - 7 -0.573155 1 O px 17 0.489434 2 H s - 3 -0.321154 1 O px - - Vector 7 Occ=0.000000D+00 E= 3.009384D-01 - MO Center= 2.1D-01, 1.1D-17, 1.0D+00, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 2.006072 2 H s 6 -1.080712 1 O s - 19 -0.754048 3 H s 9 -0.719760 1 O pz - 5 -0.267094 1 O pz - - Vector 8 Occ=0.000000D+00 E= 9.039649D-01 - MO Center= 7.5D-01, -8.0D-17, -2.5D-01, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.167084 3 H s 18 -1.063024 3 H s - 6 -0.672943 1 O s 16 0.398346 2 H s - 9 -0.365910 1 O pz 3 0.242021 1 O px - 2 0.214601 1 O s 17 -0.189751 2 H s - 7 -0.183714 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.111748D+00 - MO Center= -4.2D-01, 1.2D-15, -4.0D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.804376 1 O s 2 -0.993603 1 O s - 9 -0.709862 1 O pz 5 0.444544 1 O pz - 19 -0.403379 3 H s 7 -0.389252 1 O px - 16 0.386335 2 H s 13 -0.374746 1 O dyy - 15 -0.347347 1 O dzz 3 0.339584 1 O px - - Vector 10 Occ=0.000000D+00 E= 1.161846D+00 - MO Center= -2.0D-01, -2.2D-15, 2.9D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.039712 1 O py 4 -0.958117 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.239697D+00 - MO Center= -2.7D-01, 1.5D-15, 2.0D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.862099 1 O pz 16 -0.791885 2 H s - 3 0.768824 1 O px 7 -0.674059 1 O px - 19 0.505871 3 H s 6 0.490931 1 O s - 17 -0.211496 2 H s 18 -0.197866 3 H s - 15 -0.169611 1 O dzz - - Vector 12 Occ=0.000000D+00 E= 1.438385D+00 - MO Center= -1.1D-01, -1.8D-17, 5.5D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.362887 1 O s 17 -1.359668 2 H s - 9 0.981627 1 O pz 5 -0.910154 1 O pz - 2 -0.659681 1 O s 16 0.636707 2 H s - 19 0.332310 3 H s 13 -0.302931 1 O dyy - 7 -0.288779 1 O px 10 -0.178604 1 O dxx - - Vector 13 Occ=0.000000D+00 E= 1.504873D+00 - MO Center= 1.4D-01, -3.7D-16, 1.9D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.157879 1 O s 2 -1.176537 1 O s - 7 1.090798 1 O px 17 -0.991186 2 H s - 9 0.772599 1 O pz 18 -0.577261 3 H s - 16 -0.544481 2 H s 10 -0.532551 1 O dxx - 15 -0.485116 1 O dzz 3 -0.476710 1 O px - - Vector 14 Occ=0.000000D+00 E= 1.995711D+00 - MO Center= -2.2D-01, -1.0D-16, 1.4D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.461521 1 O dxz 15 -0.487640 1 O dzz - 10 0.436294 1 O dxx - - Vector 15 Occ=0.000000D+00 E= 2.032878D+00 - MO Center= -2.1D-01, 8.1D-17, 7.3D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.644425 1 O dyz 11 0.540331 1 O dxy - - - center of mass - -------------- - x = -0.23771029 y = 0.00000000 z = 0.10634307 - - moments of inertia (a.u.) - ------------------ - 2.400740327486 0.000000000000 0.631560384869 - 0.000000000000 7.116025368606 0.000000000000 - 0.631560384869 0.000000000000 4.715285041120 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.78 2.00 0.92 2.86 0.94 2.00 0.07 - 2 H 1 0.57 0.54 0.03 - 3 H 1 0.65 0.38 0.27 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.873809 0.000000 -1.200622 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.466854 0.000000 1.475111 - - 2 2 0 0 -3.833795 0.000000 4.508558 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.265730 0.000000 -0.913731 - 2 0 2 0 -5.431128 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.907107 0.000000 2.561214 - - - Parallel integral file used 3 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.387186 0.000000 0.054038 -0.080716 0.000000 0.262545 - 2 H 0.079465 0.000000 1.519935 -0.042529 0.000000 -0.259498 - 3 H 1.817399 0.000000 -0.477128 0.123245 0.000000 -0.003047 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.93350276 -5.6D-03 0.26017 0.15128 0.27766 0.58929 1.3 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.81408 -0.26017 - 2*Stretch OH2 3 1 1.20000 0.12053 - 3 Bend HOH 3 1 2 85.88822 -0.03109 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.81408 -0.26017 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 85.88822 -0.03109 - - Restricting large step in mode 1 eval= 4.2D-02 step= 4.9D-01 new= 3.0D-01 - Restricting large step in mode 2 eval= 5.2D-01 step= 5.0D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.96 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - - Forming initial guess at 1.3s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 1.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9578608255 3.92D-01 1.62D-01 0.2 - 2 -75.9673445498 1.29D-01 6.28D-02 0.2 - 3 -75.9685802974 8.67D-03 5.51D-03 0.2 - 4 -75.9685925287 7.02D-05 3.50D-05 0.2 - - - Final RHF results - ------------------ - - Total SCF energy = -75.968592528714 - One-electron energy = -121.283839713750 - Two-electron energy = 37.050460678237 - Nuclear repulsion energy = 8.264786506799 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.5877 - 2 -1.3057 - 3 -0.6431 - 4 -0.5571 - 5 -0.4978 - 6 0.1651 - 7 0.2731 - 8 0.9243 - 9 1.0999 - 10 1.1384 - 11 1.1641 - 12 1.3533 - 13 1.4746 - 14 2.0249 - 15 2.0563 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.305739D+00 - MO Center= -7.1D-02, 4.6D-18, 1.2D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.480028 1 O s 6 0.472147 1 O s - 1 -0.212449 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.431206D-01 - MO Center= -1.6D-02, 5.7D-17, 7.1D-02, r^2= 8.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.507008 1 O pz 9 0.320693 1 O pz - 16 0.258341 2 H s 6 -0.190305 1 O s - 17 0.150269 2 H s - - Vector 4 Occ=2.000000D+00 E=-5.570517D-01 - MO Center= -3.2D-03, -1.2D-16, -8.2D-02, r^2= 8.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.497382 1 O px 7 0.376146 1 O px - 6 -0.261234 1 O s 18 0.216676 3 H s - 19 0.201474 3 H s 2 -0.150344 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.978275D-01 - MO Center= -1.6D-01, -6.9D-17, -8.9D-03, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.646130 1 O py 8 0.504545 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.650660D-01 - MO Center= 8.0D-01, 6.4D-17, -3.5D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.083344 3 H s 6 -0.973486 1 O s - 7 -0.555332 1 O px 17 0.550770 2 H s - 3 -0.314343 1 O px - - Vector 7 Occ=0.000000D+00 E= 2.730512D-01 - MO Center= 1.6D-01, 1.3D-17, 9.2D-01, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.618703 2 H s 19 -0.706686 3 H s - 9 -0.702388 1 O pz 6 -0.695114 1 O s - 5 -0.308191 1 O pz 7 0.199374 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.242897D-01 - MO Center= 7.7D-01, 8.1D-17, -2.8D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.159833 3 H s 18 -1.086393 3 H s - 6 -0.535905 1 O s 16 0.403070 2 H s - 17 -0.339903 2 H s 3 0.228203 1 O px - 9 -0.214356 1 O pz 2 0.204987 1 O s - - Vector 9 Occ=0.000000D+00 E= 1.099851D+00 - MO Center= 3.6D-02, 8.0D-16, 2.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.484912 1 O s 16 0.987539 2 H s - 2 -0.832983 1 O s 17 -0.710039 2 H s - 9 -0.528016 1 O pz 19 -0.448575 3 H s - 13 -0.361280 1 O dyy 18 0.319568 3 H s - 10 -0.283080 1 O dxx - - Vector 10 Occ=0.000000D+00 E= 1.138359D+00 - MO Center= -5.4D-01, -3.6D-15, -5.3D-02, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.449543 1 O s 2 -0.677744 1 O s - 3 0.643863 1 O px 7 -0.551512 1 O px - 16 -0.494032 2 H s 5 0.462243 1 O pz - 15 -0.359615 1 O dzz 10 -0.241076 1 O dxx - 13 -0.195208 1 O dyy 9 -0.170952 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.164139D+00 - MO Center= -1.7D-01, 2.6D-15, -2.0D-02, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.039435 1 O py 4 -0.958398 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.353340D+00 - MO Center= -2.4D-01, -6.0D-17, 1.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.219348 1 O pz 17 -0.950069 2 H s - 5 -0.868282 1 O pz 7 -0.701886 1 O px - 6 0.649227 1 O s 3 0.502252 1 O px - 19 0.475399 3 H s 2 -0.266481 1 O s - 16 0.165416 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.474560D+00 - MO Center= 2.1D-01, 4.4D-16, 2.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.898884 1 O s 2 -1.186125 1 O s - 7 0.994778 1 O px 9 0.776545 1 O pz - 17 -0.768244 2 H s 3 -0.529981 1 O px - 15 -0.511708 1 O dzz 10 -0.485440 1 O dxx - 18 -0.487519 3 H s 16 -0.414342 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.024941D+00 - MO Center= -2.0D-01, -3.2D-16, -4.6D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.557302 1 O dxz 10 0.440530 1 O dxx - 15 -0.247642 1 O dzz 13 -0.161332 1 O dyy - - Vector 15 Occ=0.000000D+00 E= 2.056270D+00 - MO Center= -1.7D-01, 2.1D-17, -3.7D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.730801 1 O dyz - - - center of mass - -------------- - x = -0.18922318 y = 0.00000000 z = 0.02692523 - - moments of inertia (a.u.) - ------------------ - 3.472960944323 0.000000000000 0.887515172362 - 0.000000000000 8.068977837255 0.000000000000 - 0.887515172362 0.000000000000 4.596016892932 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.80 2.00 0.92 2.78 0.97 2.07 0.06 - 2 H 1 0.56 0.46 0.10 - 3 H 1 0.63 0.37 0.26 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.817172 0.000000 -0.792741 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.511673 0.000000 0.807034 - - 2 2 0 0 -3.858358 0.000000 4.348696 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.505235 0.000000 -1.078855 - 2 0 2 0 -5.549354 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.691587 0.000000 3.445461 - - - Parallel integral file used 3 records with 0 large values - - Line search: - step= 0.96 grad=-8.5D-02 hess= 5.0D-02 energy= -75.968593 mode=downhill - new step= 0.85 predicted energy= -75.969276 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "h2o_c1" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.17833818 0.00000000 -0.01647309 - 2 H 1.0000 -0.00700221 0.00000000 0.91076086 - 3 H 1.0000 0.98422786 0.00000000 -0.31386205 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.3533619129 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.8493936315 0.0000000000 0.8789382153 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -1750,9 +860,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -1761,557 +871,239 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9679909176 4.22D-02 1.73D-02 0.3 - 2 -75.9681214093 9.26D-04 5.23D-04 0.3 - 3 -75.9681215301 6.38D-06 2.97D-06 0.3 + 1 -75.9563150807 2.79D-01 1.06D-01 0.2 + 2 -75.9617716864 9.96D-02 5.08D-02 0.2 + 3 -75.9625365000 6.82D-03 2.66D-03 0.2 + 4 -75.9625416835 2.77D-05 1.40D-05 0.2 Final RHF results ------------------ - Total SCF energy = -75.968121530091 - One-electron energy = -121.436208739829 - Two-electron energy = 37.114725296812 - Nuclear repulsion energy = 8.353361912925 + Total SCF energy = -75.962541683493 + One-electron energy = -120.645755054186 + Two-electron energy = 36.779488773957 + Nuclear repulsion energy = 7.903724596735 - Time for solution = 0.0s + Time for solution = 0.1s Final eigenvalues ----------------- 1 - 1 -20.5864 - 2 -1.3119 - 3 -0.6469 - 4 -0.5593 - 5 -0.4988 - 6 0.1650 - 7 0.2767 - 8 0.9218 - 9 1.1087 - 10 1.1457 - 11 1.1639 - 12 1.3569 - 13 1.4795 - 14 2.0207 - 15 2.0537 - + 1 -20.5936 + 2 -1.2825 + 3 -0.6256 + 4 -0.5474 + 5 -0.4943 + 6 0.1631 + 7 0.2560 + 8 0.9334 + 9 1.0391 + 10 1.1310 + 11 1.1650 + 12 1.3466 + 13 1.4545 + 14 2.0427 + 15 2.0667 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.311898D+00 - MO Center= -7.3D-02, 6.5D-18, 1.3D-01, r^2= 5.1D-01 + + Vector 2 Occ=2.000000D+00 E=-1.282468D+00 + MO Center= -6.3D-02, -7.0D-17, 6.8D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.479139 1 O s 6 0.467141 1 O s - 1 -0.211933 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.469401D-01 - MO Center= -2.7D-02, 6.2D-17, 6.4D-02, r^2= 8.1D-01 + 6 0.490473 1 O s 2 0.483812 1 O s + 1 -0.214597 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.255617D-01 + MO Center= 2.5D-02, -4.6D-16, 9.5D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.513118 1 O pz 9 0.320869 1 O pz - 16 0.260301 2 H s 6 -0.205188 1 O s - - Vector 4 Occ=2.000000D+00 E=-5.593296D-01 - MO Center= 8.7D-04, -1.2D-16, -7.8D-02, r^2= 9.0D-01 + 5 0.475553 1 O pz 9 0.315383 1 O pz + 16 0.246684 2 H s 17 0.163486 2 H s + 18 -0.162871 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.474474D-01 + MO Center= -2.1D-02, 5.4D-16, -8.9D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.499168 1 O px 7 0.377268 1 O px - 6 -0.258031 1 O s 18 0.220568 3 H s - 19 0.204562 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.988101D-01 - MO Center= -1.7D-01, -6.9D-17, -3.0D-03, r^2= 5.9D-01 + 3 0.484590 1 O px 7 0.367217 1 O px + 6 -0.270062 1 O s 18 0.198693 3 H s + 5 0.188588 1 O pz 19 0.187609 3 H s + 2 -0.152031 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.942733D-01 + MO Center= -1.5D-01, 2.1D-16, -3.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.646030 1 O py 8 0.504620 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.650143D-01 - MO Center= 8.1D-01, 6.0D-17, -3.9D-02, r^2= 2.0D+00 + 4 0.647031 1 O py 8 0.503689 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.631210D-01 + MO Center= 7.4D-01, 3.5D-17, 2.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.088663 3 H s 6 -0.971643 1 O s - 7 -0.559778 1 O px 17 0.538060 2 H s - 3 -0.316194 1 O px - - Vector 7 Occ=0.000000D+00 E= 2.766625D-01 - MO Center= 1.6D-01, -1.6D-17, 9.4D-01, r^2= 2.1D+00 + 19 -1.038692 3 H s 6 0.977095 1 O s + 17 -0.626167 2 H s 7 0.528378 1 O px + 3 0.302578 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.560377D-01 + MO Center= 1.9D-01, 6.7D-17, 7.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.663829 2 H s 6 -0.742208 1 O s - 9 -0.706072 1 O pz 19 -0.703709 3 H s - 5 -0.303666 1 O pz 7 0.185426 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.218351D-01 - MO Center= 7.7D-01, 9.6D-18, -2.7D-01, r^2= 1.5D+00 + 17 1.414480 2 H s 19 -0.755100 3 H s + 9 -0.678858 1 O pz 6 -0.474111 1 O s + 5 -0.325553 1 O pz 7 0.262157 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.333521D-01 + MO Center= 7.7D-01, 1.2D-16, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.161321 3 H s 18 -1.083729 3 H s - 6 -0.551650 1 O s 16 0.403232 2 H s - 17 -0.325259 2 H s 9 -0.233640 1 O pz - 3 0.228362 1 O px 2 0.207231 1 O s - - Vector 9 Occ=0.000000D+00 E= 1.108686D+00 - MO Center= -7.3D-02, 3.8D-16, -1.9D-02, r^2= 1.7D+00 + 19 -1.151533 3 H s 18 1.091719 3 H s + 6 0.463055 1 O s 16 -0.414331 2 H s + 17 0.408587 2 H s 3 -0.227861 1 O px + 2 -0.188981 1 O s + + Vector 9 Occ=0.000000D+00 E= 1.039063D+00 + MO Center= 9.1D-02, 2.8D-17, 6.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.754350 1 O s 2 -0.966067 1 O s - 16 0.842247 2 H s 17 -0.618462 2 H s - 9 -0.602357 1 O pz 19 -0.454306 3 H s - 13 -0.397859 1 O dyy 10 -0.330558 1 O dxx - 18 0.283730 3 H s 15 -0.192541 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.145725D+00 - MO Center= -4.4D-01, 2.6D-15, 1.5D-01, r^2= 1.0D+00 + 16 1.101203 2 H s 17 -0.889372 2 H s + 6 0.870281 1 O s 2 -0.475738 1 O s + 18 0.367592 3 H s 19 -0.364359 3 H s + 13 -0.237577 1 O dyy 3 -0.228367 1 O px + 5 -0.201240 1 O pz 9 -0.195514 1 O pz + + Vector 10 Occ=0.000000D+00 E= 1.131016D+00 + MO Center= -5.6D-01, 1.0D-16, -3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.069873 1 O s 16 -0.702994 2 H s - 3 0.665317 1 O px 7 -0.560324 1 O px - 2 -0.457857 1 O s 5 0.417724 1 O pz - 15 -0.323954 1 O dzz 17 0.228874 2 H s - 18 -0.180726 3 H s 10 -0.164014 1 O dxx - - Vector 11 Occ=0.000000D+00 E= 1.163871D+00 - MO Center= -1.7D-01, -2.7D-15, -1.4D-02, r^2= 1.1D+00 + 6 1.972767 1 O s 2 -0.985073 1 O s + 3 0.548916 1 O px 7 -0.480400 1 O px + 5 0.435003 1 O pz 15 -0.372763 1 O dzz + 9 -0.356887 1 O pz 10 -0.350621 1 O dxx + 13 -0.333305 1 O dyy 19 -0.202717 3 H s + + Vector 11 Occ=0.000000D+00 E= 1.165040D+00 + MO Center= -1.6D-01, -6.5D-16, -4.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.039389 1 O py 4 -0.958460 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.356879D+00 - MO Center= -2.4D-01, 1.6D-16, 1.8D-01, r^2= 1.3D+00 + 8 -1.039901 1 O py 4 0.957804 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.346638D+00 + MO Center= -2.5D-01, -9.9D-17, -2.0D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.212586 1 O pz 17 -1.003938 2 H s - 5 -0.879604 1 O pz 6 0.719092 1 O s - 7 -0.676336 1 O px 3 0.479631 1 O px - 19 0.471389 3 H s 2 -0.300560 1 O s - 16 0.212246 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.479539D+00 - MO Center= 2.1D-01, -1.1D-16, 2.3D-01, r^2= 1.2D+00 + 9 1.216203 1 O pz 5 -0.832196 1 O pz + 7 -0.764849 1 O px 17 -0.737986 2 H s + 3 0.550297 1 O px 19 0.473081 3 H s + 6 0.379321 1 O s + + Vector 13 Occ=0.000000D+00 E= 1.454526D+00 + MO Center= 2.4D-01, 3.6D-16, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.933049 1 O s 2 -1.189374 1 O s - 7 1.005664 1 O px 17 -0.797765 2 H s - 9 0.782837 1 O pz 3 -0.526382 1 O px - 15 -0.510715 1 O dzz 18 -0.499737 3 H s - 10 -0.491675 1 O dxx 16 -0.424949 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.020671D+00 - MO Center= -2.1D-01, -4.1D-16, -4.0D-02, r^2= 6.1D-01 + 6 2.738585 1 O s 2 -1.159917 1 O s + 7 0.963198 1 O px 9 0.738048 1 O pz + 17 -0.636732 2 H s 3 -0.543805 1 O px + 15 -0.510592 1 O dzz 10 -0.459233 1 O dxx + 18 -0.439555 3 H s 16 -0.383828 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.042679D+00 + MO Center= -1.9D-01, -3.4D-16, -6.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.553755 1 O dxz 10 0.439598 1 O dxx - 15 -0.274058 1 O dzz - - Vector 15 Occ=0.000000D+00 E= 2.053660D+00 - MO Center= -1.8D-01, -6.4D-17, -3.2D-02, r^2= 6.1D-01 + 12 1.552725 1 O dxz 10 0.449084 1 O dxx + 13 -0.243060 1 O dyy 15 -0.165937 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.066750D+00 + MO Center= -1.6D-01, 5.0D-16, -5.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.731141 1 O dyz - + 14 1.681657 1 O dyz 11 -0.413940 1 O dxy + center of mass -------------- - x = -0.19595783 y = 0.00000000 z = 0.03547286 + x = -0.16549146 y = 0.00000000 z = -0.00863499 moments of inertia (a.u.) ------------------ - 3.332697174700 0.000000000000 0.841730620326 - 0.000000000000 7.944289655763 0.000000000000 - 0.841730620326 0.000000000000 4.611592481064 - + 4.117542681687 0.000000000000 1.072650976825 + 0.000000000000 8.654144266995 0.000000000000 + 1.072650976825 0.000000000000 4.536601585307 + Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 8.80 2.00 0.92 2.79 0.97 2.06 0.07 - 2 H 1 0.56 0.47 0.09 - 3 H 1 0.64 0.37 0.26 - + 1 O 8 8.80 2.00 0.92 2.75 0.98 2.09 0.06 + 2 H 1 0.58 0.43 0.15 + 3 H 1 0.63 0.37 0.26 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.824347 0.000000 -0.849394 + + 1 1 0 0 0.791681 0.000000 -0.593105 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.508176 0.000000 0.878938 - - 2 2 0 0 -3.857603 0.000000 4.368089 + 1 0 0 1 0.521787 0.000000 0.507895 + + 2 2 0 0 -3.876435 0.000000 4.280567 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.472959 0.000000 -1.041990 - 2 0 2 0 -5.535724 0.000000 0.000000 + 2 1 0 1 -0.629292 0.000000 -1.237711 + 2 0 2 0 -5.609124 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.721628 0.000000 3.321681 - - - Parallel integral file used 3 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF + 2 0 0 2 -3.557513 0.000000 4.031190 - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.337010 0.000000 -0.031130 -0.137247 0.000000 0.034489 - 2 H -0.013232 0.000000 1.721088 0.011722 0.000000 -0.013755 - 3 H 1.859921 0.000000 -0.593113 0.125525 0.000000 -0.020733 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.96812153 -3.5D-02 0.01323 0.01008 0.09366 0.20075 1.5 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94293 -0.01140 - 2*Stretch OH2 3 1 1.20000 0.12675 - 3 Bend HOH 3 1 2 93.87966 -0.01323 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94293 -0.01140 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 93.87966 -0.01323 - - Restricting large step in mode 1 eval= 4.0D-02 step= 3.2D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 1.00 - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - - Forming initial guess at 1.5s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 1.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9687918783 1.10D-01 4.84D-02 0.3 - 2 -75.9696876645 6.33D-03 2.76D-03 0.3 - 3 -75.9696923808 3.58D-05 1.67D-05 0.3 - - - Final RHF results - ------------------ - - Total SCF energy = -75.969692380797 - One-electron energy = -121.424086799810 - Two-electron energy = 37.129783701855 - Nuclear repulsion energy = 8.324610717158 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.5809 - 2 -1.3047 - 3 -0.6565 - 4 -0.5455 - 5 -0.4946 - 6 0.1660 - 7 0.2791 - 8 0.9364 - 9 1.1031 - 10 1.1471 - 11 1.1670 - 12 1.3668 - 13 1.4387 - 14 2.0392 - 15 2.0524 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.304711D+00 - MO Center= -5.5D-02, -5.1D-18, 1.5D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.480314 1 O s 6 0.469047 1 O s - 1 -0.212560 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.565196D-01 - MO Center= 3.8D-02, 3.6D-17, 7.3D-02, r^2= 8.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.491433 1 O pz 9 0.306829 1 O pz - 16 0.254054 2 H s 6 -0.173379 1 O s - 18 -0.162249 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.455473D-01 - MO Center= -1.4D-02, -9.9D-17, -6.4D-02, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.494894 1 O px 7 0.378590 1 O px - 6 -0.265203 1 O s 18 0.199129 3 H s - 19 0.186655 3 H s 5 0.180436 1 O pz - - Vector 5 Occ=2.000000D+00 E=-4.945690D-01 - MO Center= -1.3D-01, -6.7D-17, 1.6D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.644663 1 O py 8 0.506162 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.660135D-01 - MO Center= 8.1D-01, 3.7D-17, -7.9D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.094922 3 H s 6 -0.999034 1 O s - 17 0.557521 2 H s 7 -0.536339 1 O px - 3 -0.304934 1 O px - - Vector 7 Occ=0.000000D+00 E= 2.790685D-01 - MO Center= 1.2D-01, 1.7D-18, 9.6D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.643059 2 H s 6 -0.731321 1 O s - 9 -0.711915 1 O pz 19 -0.687243 3 H s - 5 -0.298598 1 O pz 7 0.232429 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.363737D-01 - MO Center= 8.6D-01, -1.3D-16, -3.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.164884 3 H s 18 -1.134278 3 H s - 6 -0.567194 1 O s 3 0.257301 1 O px - 16 0.256602 2 H s 2 0.230747 1 O s - 17 -0.215973 2 H s 12 0.169077 1 O dxz - 9 -0.155596 1 O pz - - Vector 9 Occ=0.000000D+00 E= 1.103079D+00 - MO Center= -2.8D-02, -5.4D-16, 2.7D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.139254 1 O s 16 1.073110 2 H s - 2 -0.692128 1 O s 9 -0.646683 1 O pz - 17 -0.647524 2 H s 19 -0.341121 3 H s - 13 -0.311945 1 O dyy 10 -0.268502 1 O dxx - 18 0.216465 3 H s - - Vector 10 Occ=0.000000D+00 E= 1.147096D+00 - MO Center= -5.3D-01, 1.9D-15, -5.4D-02, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.544276 1 O s 2 -0.710269 1 O s - 3 0.614574 1 O px 7 -0.557356 1 O px - 5 0.485785 1 O pz 16 -0.481430 2 H s - 15 -0.375331 1 O dzz 10 -0.234537 1 O dxx - 13 -0.209977 1 O dyy 9 -0.178870 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.166978D+00 - MO Center= -1.4D-01, -2.2D-15, 4.6D-03, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.038712 1 O py 4 -0.959377 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.366837D+00 - MO Center= -2.2D-01, -1.4D-16, 1.5D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.198899 1 O pz 17 -0.929444 2 H s - 5 -0.844399 1 O pz 7 -0.786909 1 O px - 3 0.549544 1 O px 6 0.548614 1 O s - 19 0.472646 3 H s 2 -0.222850 1 O s - 16 0.170736 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.438708D+00 - MO Center= 2.6D-01, 1.0D-15, 3.2D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.075964 1 O s 2 -1.274525 1 O s - 7 0.888225 1 O px 17 -0.890274 2 H s - 9 0.791522 1 O pz 3 -0.507432 1 O px - 15 -0.509728 1 O dzz 10 -0.480259 1 O dxx - 18 -0.405836 3 H s 19 -0.335169 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.039192D+00 - MO Center= -1.7D-01, -2.6D-17, -2.6D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.510094 1 O dxz 10 0.485958 1 O dxx - 13 -0.320413 1 O dyy 6 -0.166608 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.052447D+00 - MO Center= -1.4D-01, 3.2D-16, -9.1D-03, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.694364 1 O dyz 11 -0.357821 1 O dxy - - - center of mass - -------------- - x = -0.13770206 y = 0.00000000 z = 0.06551906 - - moments of inertia (a.u.) - ------------------ - 3.608698487122 0.000000000000 1.381868515390 - 0.000000000000 8.025171572592 0.000000000000 - 1.381868515390 0.000000000000 4.416473085470 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.82 2.00 0.91 2.80 0.96 2.08 0.06 - 2 H 1 0.56 0.47 0.09 - 3 H 1 0.62 0.37 0.25 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.780217 0.000000 -0.359336 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.471662 0.000000 1.131692 - - 2 2 0 0 -3.776510 0.000000 4.159940 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.704999 0.000000 -1.521910 - 2 0 2 0 -5.535795 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.534356 0.000000 3.657199 - - - Parallel integral file used 3 records with 0 large values + Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-4.0D-03 hess= 2.4D-03 energy= -75.969692 mode=downhill - new step= 0.82 predicted energy= -75.969768 + step= 1.00 grad=-4.4D-02 hess= 9.0D-03 energy= -75.962542 mode=downhill + new step= 2.43 predicted energy= -75.980916 -------- - Step 3 + Step 1 -------- - - + + Geometry "geometry" -> "h2o_c1" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.14794791 0.00000000 -0.00096607 - 2 H 1.0000 -0.05124773 0.00000000 0.93818493 - 3 H 1.0000 0.99808311 0.00000000 -0.35679314 - + 1 O 8.0000 -0.20488994 0.00000000 0.02859560 + 2 H 1.0000 0.04205101 0.00000000 0.80431514 + 3 H 1.0000 0.96172640 0.00000000 -0.25248502 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 8.3293390790 + + Effective nuclear repulsion energy (a.u.) 9.1058489148 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4473885900 0.0000000000 1.0840663711 - + -1.2006224545 0.0000000000 1.4751105249 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -2320,326 +1112,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - O 6-31G* 6 15 3s2p1d - H 6-31G* 2 2 2s - - - - Forming initial guess at 1.6s - - - Loading old vectors from job with title : - - - - - Starting SCF solution at 1.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o_opt_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9697325758 1.90D-02 9.36D-03 0.3 - 2 -75.9697591265 3.35D-04 1.31D-04 0.4 - 3 -75.9697591414 2.64D-06 1.37D-06 0.4 - - - Final RHF results - ------------------ - - Total SCF energy = -75.969759141416 - One-electron energy = -121.425731125413 - Two-electron energy = 37.126632904988 - Nuclear repulsion energy = 8.329339079009 - - Time for solution = 0.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -20.5820 - 2 -1.3060 - 3 -0.6548 - 4 -0.5481 - 5 -0.4954 - 6 0.1660 - 7 0.2786 - 8 0.9341 - 9 1.1044 - 10 1.1464 - 11 1.1664 - 12 1.3649 - 13 1.4460 - 14 2.0353 - 15 2.0528 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.305970D+00 - MO Center= -5.8D-02, -4.8D-18, 1.4D-01, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.480151 1 O s 6 0.468758 1 O s - 1 -0.212464 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.548181D-01 - MO Center= 2.8D-02, 3.3D-17, 7.1D-02, r^2= 8.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.495265 1 O pz 9 0.309268 1 O pz - 16 0.255032 2 H s 6 -0.177975 1 O s - 18 -0.158426 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.481260D-01 - MO Center= -1.3D-02, -1.0D-16, -6.7D-02, r^2= 8.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.495835 1 O px 7 0.378413 1 O px - 6 -0.264804 1 O s 18 0.202569 3 H s - 19 0.189346 3 H s 5 0.169575 1 O pz - - Vector 5 Occ=2.000000D+00 E=-4.953605D-01 - MO Center= -1.4D-01, -6.7D-17, 1.2D-02, r^2= 6.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.644925 1 O py 8 0.505868 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.660327D-01 - MO Center= 8.1D-01, 8.6D-17, -7.2D-02, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.094304 3 H s 6 -0.994523 1 O s - 17 0.554376 2 H s 7 -0.540863 1 O px - 3 -0.307016 1 O px - - Vector 7 Occ=0.000000D+00 E= 2.786200D-01 - MO Center= 1.2D-01, -2.6D-17, 9.6D-01, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.646032 2 H s 6 -0.733437 1 O s - 9 -0.711029 1 O pz 19 -0.688847 3 H s - 5 -0.299618 1 O pz 7 0.224047 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.341070D-01 - MO Center= 8.4D-01, -5.4D-17, -3.4D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 1.162952 3 H s 18 -1.124859 3 H s - 6 -0.565562 1 O s 16 0.290374 2 H s - 3 0.252294 1 O px 17 -0.238090 2 H s - 2 0.226147 1 O s 9 -0.174150 1 O pz - 12 0.163564 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.104372D+00 - MO Center= -2.2D-02, -1.1D-16, 2.3D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.254562 1 O s 16 1.039846 2 H s - 2 -0.744247 1 O s 17 -0.646323 2 H s - 9 -0.641922 1 O pz 19 -0.373238 3 H s - 13 -0.329567 1 O dyy 10 -0.279261 1 O dxx - 18 0.239768 3 H s - - Vector 10 Occ=0.000000D+00 E= 1.146447D+00 - MO Center= -5.3D-01, 1.3D-15, -2.3D-02, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.483840 1 O s 2 -0.677295 1 O s - 3 0.624030 1 O px 7 -0.559394 1 O px - 16 -0.519166 2 H s 5 0.476471 1 O pz - 15 -0.370670 1 O dzz 10 -0.225223 1 O dxx - 13 -0.195127 1 O dyy - - Vector 11 Occ=0.000000D+00 E= 1.166395D+00 - MO Center= -1.4D-01, -1.0D-15, 1.1D-03, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.038843 1 O py 4 -0.959201 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.364940D+00 - MO Center= -2.2D-01, -1.2D-16, 1.6D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.204695 1 O pz 17 -0.947934 2 H s - 5 -0.852991 1 O pz 7 -0.762607 1 O px - 6 0.596453 1 O s 3 0.534551 1 O px - 19 0.469624 3 H s 2 -0.244351 1 O s - 16 0.178753 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.446020D+00 - MO Center= 2.5D-01, -2.4D-16, 3.0D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.050305 1 O s 2 -1.258955 1 O s - 7 0.914238 1 O px 17 -0.868806 2 H s - 9 0.784977 1 O pz 3 -0.514691 1 O px - 15 -0.511313 1 O dzz 10 -0.481168 1 O dxx - 18 -0.424425 3 H s 16 -0.330852 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.035347D+00 - MO Center= -1.8D-01, -1.3D-16, -2.9D-02, r^2= 6.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.521872 1 O dxz 10 0.479652 1 O dxx - 13 -0.290146 1 O dyy 6 -0.159964 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.052785D+00 - MO Center= -1.5D-01, 1.0D-16, -1.3D-02, r^2= 6.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 1.705062 1 O dyz 11 -0.302596 1 O dxy - - - center of mass - -------------- - x = -0.14816933 y = 0.00000000 z = 0.05985755 - - moments of inertia (a.u.) - ------------------ - 3.561495535464 0.000000000000 1.286779142293 - 0.000000000000 8.011015243089 0.000000000000 - 1.286779142293 0.000000000000 4.449519707624 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.82 2.00 0.91 2.80 0.97 2.08 0.06 - 2 H 1 0.56 0.47 0.09 - 3 H 1 0.62 0.37 0.25 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.788099 0.000000 -0.447389 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.478627 0.000000 1.084066 - - 2 2 0 0 -3.791409 0.000000 4.192090 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.663715 0.000000 -1.439302 - 2 0 2 0 -5.535673 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.566858 0.000000 3.597846 - - - Parallel integral file used 3 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - - wavefunction = RHF - - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.279581 0.000000 -0.001826 -0.124164 0.000000 0.046324 - 2 H -0.096844 0.000000 1.772912 -0.000753 0.000000 -0.007561 - 3 H 1.886104 0.000000 -0.674241 0.124916 0.000000 -0.038763 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.01 | - ---------------------------------------- - | WALL | 0.00 | 0.01 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.96975914 -1.6D-03 0.00760 0.00439 0.04728 0.08221 1.7 - - - Internal coordinate gradient before constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94412 -0.00760 - 2*Stretch OH2 3 1 1.20000 0.13079 - 3 Bend HOH 3 1 2 101.37009 -0.00002 - - Internal coordinate gradient after constraints - - - Z-matrix (user) - -------- - - Units are Angstrom for bonds and degrees for angles - - Constants are marked with an asterisk (*). - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch OH1 2 1 0.94412 -0.00760 - 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 101.37009 -0.00002 - - NWChem SCF Module - ----------------- - - - - ao basis = "ao basis" - functions = 19 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -2677,9 +1151,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -2688,238 +1162,269 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9697932799 9.23D-03 3.64D-03 0.4 - 2 -75.9697997632 3.54D-05 1.60D-05 0.4 + 1 -75.9105742007 5.68D-01 2.21D-01 0.3 + 2 -75.9307991286 1.90D-01 9.41D-02 0.3 + 3 -75.9334859544 1.18D-02 5.82D-03 0.3 + 4 -75.9335027629 6.84D-05 3.09D-05 0.3 Final RHF results ------------------ - Total SCF energy = -75.969799763232 - One-electron energy = -121.389653171868 - Two-electron energy = 37.110862064642 - Nuclear repulsion energy = 8.308991343993 + Total SCF energy = -75.933502762912 + One-electron energy = -122.681593939510 + Two-electron energy = 37.642242261778 + Nuclear repulsion energy = 9.105848914820 - Time for solution = 0.0s + Time for solution = 0.1s Final eigenvalues ----------------- 1 - 1 -20.5824 - 2 -1.3047 - 3 -0.6536 - 4 -0.5480 - 5 -0.4952 - 6 0.1660 - 7 0.2777 - 8 0.9342 - 9 1.1020 - 10 1.1451 - 11 1.1664 - 12 1.3639 - 13 1.4459 - 14 2.0359 - 15 2.0534 - + 1 -20.5754 + 2 -1.3672 + 3 -0.6753 + 4 -0.5736 + 5 -0.5069 + 6 0.1605 + 7 0.3009 + 8 0.9040 + 9 1.1117 + 10 1.1618 + 11 1.2397 + 12 1.4384 + 13 1.5049 + 14 1.9957 + 15 2.0329 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.304720D+00 - MO Center= -5.8D-02, -4.7D-18, 1.4D-01, r^2= 5.1D-01 + + Vector 2 Occ=2.000000D+00 E=-1.367210D+00 + MO Center= -7.3D-02, -1.0D-16, 2.2D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.480312 1 O s 6 0.469880 1 O s - 1 -0.212560 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.536249D-01 - MO Center= 2.9D-02, 3.3D-17, 7.2D-02, r^2= 8.4D-01 + 2 0.472250 1 O s 6 0.418977 1 O s + 1 -0.208278 1 O s 16 0.192102 2 H s + + Vector 3 Occ=2.000000D+00 E=-6.753243D-01 + MO Center= -1.1D-01, -7.8D-16, 3.9D-03, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.494312 1 O pz 9 0.309548 1 O pz - 16 0.254739 2 H s 6 -0.175591 1 O s - 18 -0.158691 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.479523D-01 - MO Center= -1.3D-02, -1.0D-16, -6.8D-02, r^2= 8.7D-01 + 5 0.538302 1 O pz 6 -0.307660 1 O s + 9 0.306473 1 O pz 16 0.267366 2 H s + + Vector 4 Occ=2.000000D+00 E=-5.736443D-01 + MO Center= 3.0D-02, 8.3D-16, -3.0D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.495347 1 O px 7 0.377987 1 O px - 6 -0.265055 1 O s 18 0.202326 3 H s - 19 0.189238 3 H s 5 0.170876 1 O pz - - Vector 5 Occ=2.000000D+00 E=-4.952434D-01 - MO Center= -1.4D-01, -6.6D-17, 1.0D-02, r^2= 6.0D-01 + 3 0.497391 1 O px 7 0.375148 1 O px + 18 0.242129 3 H s 6 -0.224834 1 O s + 19 0.222445 3 H s + + Vector 5 Occ=2.000000D+00 E=-5.069298D-01 + MO Center= -1.9D-01, 3.1D-16, 4.5D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.644982 1 O py 8 0.505811 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.659539D-01 - MO Center= 8.1D-01, 9.6D-17, -6.9D-02, r^2= 2.1D+00 + 4 0.646387 1 O py 8 0.503935 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.605251D-01 + MO Center= 8.2D-01, 7.8D-18, -3.0D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.092593 3 H s 6 -0.994089 1 O s - 17 0.557031 2 H s 7 -0.540336 1 O px - 3 -0.306845 1 O px - - Vector 7 Occ=0.000000D+00 E= 2.777500D-01 - MO Center= 1.3D-01, -9.6D-18, 9.5D-01, r^2= 2.2D+00 + 19 1.095422 3 H s 6 -0.964047 1 O s + 7 -0.573155 1 O px 17 0.489434 2 H s + 3 -0.321154 1 O px + + Vector 7 Occ=0.000000D+00 E= 3.009384D-01 + MO Center= 2.1D-01, -5.6D-18, 1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.636118 2 H s 6 -0.722363 1 O s - 9 -0.710040 1 O pz 19 -0.690747 3 H s - 5 -0.300851 1 O pz 7 0.225947 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.342491D-01 - MO Center= 8.4D-01, -8.4D-17, -3.4D-01, r^2= 1.3D+00 + 17 2.006072 2 H s 6 -1.080712 1 O s + 19 -0.754048 3 H s 9 -0.719760 1 O pz + 5 -0.267094 1 O pz + + Vector 8 Occ=0.000000D+00 E= 9.039649D-01 + MO Center= 7.5D-01, 8.2D-17, -2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.163075 3 H s 18 -1.124561 3 H s - 6 -0.562778 1 O s 16 0.292487 2 H s - 3 0.251862 1 O px 17 -0.242583 2 H s - 2 0.225498 1 O s 9 -0.171844 1 O pz - 12 0.163004 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.101954D+00 - MO Center= -1.1D-02, -4.8D-16, 2.7D-01, r^2= 1.5D+00 + 19 -1.167084 3 H s 18 1.063024 3 H s + 6 0.672943 1 O s 16 -0.398346 2 H s + 9 0.365910 1 O pz 3 -0.242021 1 O px + 2 -0.214601 1 O s 17 0.189751 2 H s + 7 0.183714 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.111748D+00 + MO Center= -4.2D-01, -7.8D-18, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.207441 1 O s 16 1.059682 2 H s - 2 -0.719023 1 O s 17 -0.664565 2 H s - 9 -0.618799 1 O pz 19 -0.368264 3 H s - 13 -0.321917 1 O dyy 10 -0.269988 1 O dxx - 18 0.244240 3 H s - - Vector 10 Occ=0.000000D+00 E= 1.145075D+00 - MO Center= -5.4D-01, 2.8D-16, -6.1D-02, r^2= 1.0D+00 + 6 1.804376 1 O s 2 -0.993603 1 O s + 9 -0.709862 1 O pz 5 0.444544 1 O pz + 19 -0.403379 3 H s 7 -0.389252 1 O px + 16 0.386335 2 H s 13 -0.374746 1 O dyy + 15 -0.347347 1 O dzz 3 0.339584 1 O px + + Vector 10 Occ=0.000000D+00 E= 1.161846D+00 + MO Center= -2.0D-01, -8.1D-16, 2.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.533710 1 O s 2 -0.709214 1 O s - 3 0.620645 1 O px 7 -0.556192 1 O px - 5 0.481275 1 O pz 16 -0.476296 2 H s - 15 -0.372655 1 O dzz 10 -0.238042 1 O dxx - 13 -0.209406 1 O dyy 9 -0.182048 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.166374D+00 - MO Center= -1.4D-01, 6.2D-17, -7.4D-04, r^2= 1.1D+00 + 8 -1.039712 1 O py 4 0.958117 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.239697D+00 + MO Center= -2.7D-01, 1.4D-16, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.038870 1 O py 4 -0.959164 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.363888D+00 - MO Center= -2.3D-01, 9.6D-17, 1.5D-01, r^2= 1.3D+00 + 9 0.862099 1 O pz 16 -0.791885 2 H s + 3 0.768824 1 O px 7 -0.674059 1 O px + 19 0.505871 3 H s 6 0.490931 1 O s + 17 -0.211496 2 H s 18 -0.197866 3 H s + 15 -0.169611 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.438385D+00 + MO Center= -1.1D-01, 1.4D-16, 5.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.208039 1 O pz 17 -0.938980 2 H s - 5 -0.851595 1 O pz 7 -0.763820 1 O px - 6 0.590160 1 O s 3 0.536466 1 O px - 19 0.469981 3 H s 2 -0.240665 1 O s - 16 0.168109 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.445873D+00 - MO Center= 2.6D-01, 6.0D-17, 3.0D-01, r^2= 1.2D+00 + 6 1.362887 1 O s 17 -1.359668 2 H s + 9 0.981627 1 O pz 5 -0.910154 1 O pz + 2 -0.659681 1 O s 16 0.636707 2 H s + 19 0.332310 3 H s 13 -0.302931 1 O dyy + 7 -0.288779 1 O px 10 -0.178604 1 O dxx + + Vector 13 Occ=0.000000D+00 E= 1.504873D+00 + MO Center= 1.4D-01, 8.0D-16, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.036334 1 O s 2 -1.254790 1 O s - 7 0.916058 1 O px 17 -0.857600 2 H s - 9 0.782148 1 O pz 3 -0.516355 1 O px - 15 -0.511340 1 O dzz 10 -0.480042 1 O dxx - 18 -0.424441 3 H s 16 -0.332663 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.035875D+00 - MO Center= -1.8D-01, -3.0D-16, -3.1D-02, r^2= 6.2D-01 + 6 3.157879 1 O s 2 -1.176537 1 O s + 7 1.090798 1 O px 17 -0.991186 2 H s + 9 0.772599 1 O pz 18 -0.577261 3 H s + 16 -0.544481 2 H s 10 -0.532551 1 O dxx + 15 -0.485116 1 O dzz 3 -0.476710 1 O px + + Vector 14 Occ=0.000000D+00 E= 1.995711D+00 + MO Center= -2.2D-01, 1.4D-16, 1.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.523027 1 O dxz 10 0.478294 1 O dxx - 13 -0.289947 1 O dyy 6 -0.158882 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.053407D+00 - MO Center= -1.5D-01, -1.6D-17, -1.5D-02, r^2= 6.1D-01 + 12 1.461521 1 O dxz 15 -0.487640 1 O dzz + 10 0.436294 1 O dxx + + Vector 15 Occ=0.000000D+00 E= 2.032878D+00 + MO Center= -2.1D-01, 4.3D-16, 7.3D-03, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.703789 1 O dyz 11 -0.309730 1 O dxy - + 14 1.644425 1 O dyz 11 0.540331 1 O dxy + center of mass -------------- - x = -0.14820272 y = 0.00000000 z = 0.05698632 + x = -0.23771029 y = 0.00000000 z = 0.10634307 moments of inertia (a.u.) ------------------ - 3.585820763124 0.000000000000 1.283166329209 - 0.000000000000 8.038236997163 0.000000000000 - 1.283166329209 0.000000000000 4.452416234040 - + 2.400740327619 0.000000000000 0.631560384884 + 0.000000000000 7.116025368725 0.000000000000 + 0.631560384884 0.000000000000 4.715285041106 + Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 - 2 H 1 0.56 0.47 0.09 - 3 H 1 0.62 0.37 0.25 - + 1 O 8 8.78 2.00 0.92 2.86 0.94 2.00 0.07 + 2 H 1 0.57 0.54 0.03 + 3 H 1 0.65 0.38 0.27 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.787535 0.000000 -0.447669 + + 1 1 0 0 0.873809 0.000000 -1.200622 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.480694 0.000000 1.059913 - - 2 2 0 0 -3.793665 0.000000 4.194964 + 1 0 0 1 0.466854 0.000000 1.475111 + + 2 2 0 0 -3.833795 0.000000 4.508558 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 -0.664844 0.000000 -1.435743 - 2 0 2 0 -5.538935 0.000000 0.000000 + 2 1 0 1 -0.265730 0.000000 -0.913731 + 2 0 2 0 -5.431128 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.565189 0.000000 3.615795 - + 2 0 0 2 -3.907107 0.000000 2.561214 - Parallel integral file used 3 records with 0 large values - Line search: - step= 1.00 grad=-6.0D-05 hess= 2.0D-05 energy= -75.969800 mode=downhill - new step= 1.54 predicted energy= -75.969805 + Parallel integral file used 4 records with 0 large values - -------- - Step 4 - -------- - - - Geometry "geometry" -> "h2o_c1" - ------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.14797970 0.00000000 -0.00377595 - 2 H 1.0000 -0.05177072 0.00000000 0.94190996 - 3 H 1.0000 0.99863789 0.00000000 -0.35770829 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - + NWChem Gradients Module + ----------------------- - Effective nuclear repulsion energy (a.u.) 8.2980946989 - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - -0.4478091677 0.0000000000 1.0468970623 - + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.387186 0.000000 0.054038 -0.080716 0.000000 0.262545 + 2 H 0.079465 0.000000 1.519935 -0.042529 0.000000 -0.259498 + 3 H 1.817399 0.000000 -0.477128 0.123245 0.000000 -0.003047 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -75.93350276 -5.6D-03 0.26017 0.15128 0.27766 0.58929 1.9 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.81408 -0.26017 + 2*Stretch OH2 3 1 1.20000 0.12053 + 3 Bend HOH 3 1 2 85.88822 -0.03109 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.81408 -0.26017 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 85.88822 -0.03109 + + Restricting large step in mode 1 eval= 4.2D-02 step= 4.9D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 5.2D-01 step= 5.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.96 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -2928,8 +1433,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -2943,7 +1448,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 1.8s + Forming initial guess at 2.0s Loading old vectors from job with title : @@ -2951,7 +1456,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 1.8s + Starting SCF solution at 2.0s @@ -2967,9 +1472,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -2978,17 +1483,1235 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9698038136 4.94D-03 1.95D-03 0.4 - 2 -75.9698056823 1.94D-05 8.90D-06 0.5 + 1 -75.9578608255 3.92D-01 1.62D-01 0.4 + 2 -75.9673445498 1.29D-01 6.28D-02 0.4 + 3 -75.9685802974 8.67D-03 5.51D-03 0.4 + 4 -75.9685925287 7.02D-05 3.50D-05 0.4 Final RHF results ------------------ - Total SCF energy = -75.969805682317 - One-electron energy = -121.370306123215 - Two-electron energy = 37.102405741998 - Nuclear repulsion energy = 8.298094698900 + Total SCF energy = -75.968592528715 + One-electron energy = -121.283839713583 + Two-electron energy = 37.050460678166 + Nuclear repulsion energy = 8.264786506703 + + Time for solution = 0.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5877 + 2 -1.3057 + 3 -0.6431 + 4 -0.5571 + 5 -0.4978 + 6 0.1651 + 7 0.2731 + 8 0.9243 + 9 1.0999 + 10 1.1384 + 11 1.1641 + 12 1.3533 + 13 1.4746 + 14 2.0249 + 15 2.0563 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305739D+00 + MO Center= -7.1D-02, -1.1D-16, 1.2D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480028 1 O s 6 0.472147 1 O s + 1 -0.212449 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.431206D-01 + MO Center= -1.6D-02, -5.7D-16, 7.1D-02, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.507008 1 O pz 9 0.320693 1 O pz + 16 0.258341 2 H s 6 -0.190305 1 O s + 17 0.150269 2 H s + + Vector 4 Occ=2.000000D+00 E=-5.570517D-01 + MO Center= -3.2D-03, 6.5D-16, -8.2D-02, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.497382 1 O px 7 0.376146 1 O px + 6 -0.261234 1 O s 18 0.216676 3 H s + 19 0.201474 3 H s 2 -0.150344 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.978275D-01 + MO Center= -1.6D-01, 3.3D-16, -8.9D-03, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646130 1 O py 8 0.504545 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.650660D-01 + MO Center= 8.0D-01, 4.6D-17, -3.5D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.083344 3 H s 6 -0.973486 1 O s + 7 -0.555332 1 O px 17 0.550770 2 H s + 3 -0.314343 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.730512D-01 + MO Center= 1.6D-01, -1.2D-17, 9.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.618703 2 H s 19 -0.706686 3 H s + 9 -0.702388 1 O pz 6 -0.695114 1 O s + 5 -0.308191 1 O pz 7 0.199374 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.242897D-01 + MO Center= 7.7D-01, 7.0D-17, -2.8D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.159833 3 H s 18 1.086393 3 H s + 6 0.535905 1 O s 16 -0.403070 2 H s + 17 0.339903 2 H s 3 -0.228203 1 O px + 9 0.214356 1 O pz 2 -0.204987 1 O s + + Vector 9 Occ=0.000000D+00 E= 1.099851D+00 + MO Center= 3.6D-02, -3.9D-16, 2.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.484912 1 O s 16 0.987539 2 H s + 2 -0.832983 1 O s 17 -0.710039 2 H s + 9 -0.528016 1 O pz 19 -0.448575 3 H s + 13 -0.361280 1 O dyy 18 0.319568 3 H s + 10 -0.283080 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 1.138359D+00 + MO Center= -5.4D-01, -7.8D-15, -5.3D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.449543 1 O s 2 -0.677744 1 O s + 3 0.643863 1 O px 7 -0.551512 1 O px + 16 -0.494032 2 H s 5 0.462243 1 O pz + 15 -0.359615 1 O dzz 10 -0.241076 1 O dxx + 13 -0.195208 1 O dyy 9 -0.170952 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.164139D+00 + MO Center= -1.7D-01, 8.1D-15, -2.0D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.039435 1 O py 4 0.958398 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.353340D+00 + MO Center= -2.4D-01, 1.3D-16, 1.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.219348 1 O pz 17 -0.950069 2 H s + 5 -0.868282 1 O pz 7 -0.701886 1 O px + 6 0.649227 1 O s 3 0.502252 1 O px + 19 0.475399 3 H s 2 -0.266481 1 O s + 16 0.165416 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.474560D+00 + MO Center= 2.1D-01, -7.7D-18, 2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.898884 1 O s 2 -1.186125 1 O s + 7 0.994778 1 O px 9 0.776545 1 O pz + 17 -0.768244 2 H s 3 -0.529981 1 O px + 15 -0.511708 1 O dzz 10 -0.485440 1 O dxx + 18 -0.487519 3 H s 16 -0.414342 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.024941D+00 + MO Center= -2.0D-01, 5.6D-17, -4.6D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.557302 1 O dxz 10 0.440530 1 O dxx + 15 -0.247642 1 O dzz 13 -0.161332 1 O dyy + + Vector 15 Occ=0.000000D+00 E= 2.056270D+00 + MO Center= -1.7D-01, 5.9D-16, -3.7D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.730801 1 O dyz + + + center of mass + -------------- + x = -0.18922318 y = 0.00000000 z = 0.02692523 + + moments of inertia (a.u.) + ------------------ + 3.472960944480 0.000000000000 0.887515172412 + 0.000000000000 8.068977837394 0.000000000000 + 0.887515172412 0.000000000000 4.596016892914 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.78 0.97 2.07 0.06 + 2 H 1 0.56 0.46 0.10 + 3 H 1 0.63 0.37 0.26 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.817172 0.000000 -0.792741 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.511673 0.000000 0.807034 + + 2 2 0 0 -3.858358 0.000000 4.348696 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.505235 0.000000 -1.078855 + 2 0 2 0 -5.549354 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -3.691587 0.000000 3.445461 + + + Parallel integral file used 4 records with 0 large values + + Line search: + step= 0.96 grad=-8.5D-02 hess= 5.0D-02 energy= -75.968593 mode=downhill + new step= 0.85 predicted energy= -75.969276 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "h2o_c1" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.17833818 0.00000000 -0.01647309 + 2 H 1.0000 -0.00700221 0.00000000 0.91076086 + 3 H 1.0000 0.98422786 0.00000000 -0.31386205 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3533619129 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.8493936315 0.0000000000 0.8789382153 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 2.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 2.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 7261 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9679909176 4.22D-02 1.73D-02 0.4 + 2 -75.9681214093 9.26D-04 5.23D-04 0.5 + 3 -75.9681215301 6.38D-06 2.97D-06 0.5 + + + Final RHF results + ------------------ + + Total SCF energy = -75.968121530092 + One-electron energy = -121.436208739759 + Two-electron energy = 37.114725296783 + Nuclear repulsion energy = 8.353361912885 + + Time for solution = 0.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5864 + 2 -1.3119 + 3 -0.6469 + 4 -0.5593 + 5 -0.4988 + 6 0.1650 + 7 0.2767 + 8 0.9218 + 9 1.1087 + 10 1.1457 + 11 1.1639 + 12 1.3569 + 13 1.4795 + 14 2.0207 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.311898D+00 + MO Center= -7.3D-02, -1.0D-16, 1.3D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.479139 1 O s 6 0.467141 1 O s + 1 -0.211933 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.469401D-01 + MO Center= -2.7D-02, -6.0D-16, 6.4D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.513118 1 O pz 9 0.320869 1 O pz + 16 0.260301 2 H s 6 -0.205188 1 O s + + Vector 4 Occ=2.000000D+00 E=-5.593296D-01 + MO Center= 8.7D-04, 6.8D-16, -7.8D-02, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.499168 1 O px 7 0.377268 1 O px + 6 -0.258031 1 O s 18 0.220568 3 H s + 19 0.204562 3 H s + + Vector 5 Occ=2.000000D+00 E=-4.988101D-01 + MO Center= -1.7D-01, 3.3D-16, -3.0D-03, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.646030 1 O py 8 0.504620 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.650143D-01 + MO Center= 8.1D-01, 1.5D-17, -3.9D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.088663 3 H s 6 -0.971643 1 O s + 7 -0.559778 1 O px 17 0.538060 2 H s + 3 -0.316194 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.766625D-01 + MO Center= 1.6D-01, 3.9D-17, 9.4D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.663829 2 H s 6 -0.742208 1 O s + 9 -0.706072 1 O pz 19 -0.703709 3 H s + 5 -0.303666 1 O pz 7 0.185426 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.218351D-01 + MO Center= 7.7D-01, 1.0D-16, -2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.161321 3 H s 18 1.083729 3 H s + 6 0.551650 1 O s 16 -0.403232 2 H s + 17 0.325259 2 H s 9 0.233640 1 O pz + 3 -0.228362 1 O px 2 -0.207231 1 O s + + Vector 9 Occ=0.000000D+00 E= 1.108686D+00 + MO Center= -7.3D-02, 1.5D-16, -1.9D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.754350 1 O s 2 -0.966067 1 O s + 16 0.842247 2 H s 17 -0.618462 2 H s + 9 -0.602357 1 O pz 19 -0.454306 3 H s + 13 -0.397859 1 O dyy 10 -0.330558 1 O dxx + 18 0.283730 3 H s 15 -0.192541 1 O dzz + + Vector 10 Occ=0.000000D+00 E= 1.145725D+00 + MO Center= -4.4D-01, 2.8D-15, 1.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.069873 1 O s 16 -0.702994 2 H s + 3 0.665317 1 O px 7 -0.560324 1 O px + 2 -0.457857 1 O s 5 0.417724 1 O pz + 15 -0.323954 1 O dzz 17 0.228874 2 H s + 18 -0.180726 3 H s 10 -0.164014 1 O dxx + + Vector 11 Occ=0.000000D+00 E= 1.163871D+00 + MO Center= -1.7D-01, -3.3D-15, -1.4D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.039389 1 O py 4 0.958460 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.356879D+00 + MO Center= -2.4D-01, 7.1D-17, 1.8D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.212586 1 O pz 17 -1.003938 2 H s + 5 -0.879604 1 O pz 6 0.719092 1 O s + 7 -0.676336 1 O px 3 0.479631 1 O px + 19 0.471389 3 H s 2 -0.300560 1 O s + 16 0.212246 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.479539D+00 + MO Center= 2.1D-01, 1.3D-18, 2.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.933049 1 O s 2 -1.189374 1 O s + 7 1.005664 1 O px 17 -0.797765 2 H s + 9 0.782837 1 O pz 3 -0.526382 1 O px + 15 -0.510715 1 O dzz 18 -0.499737 3 H s + 10 -0.491675 1 O dxx 16 -0.424949 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.020671D+00 + MO Center= -2.1D-01, -2.7D-16, -4.0D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.553755 1 O dxz 10 0.439598 1 O dxx + 15 -0.274058 1 O dzz + + Vector 15 Occ=0.000000D+00 E= 2.053660D+00 + MO Center= -1.8D-01, 7.1D-16, -3.2D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.731141 1 O dyz + + + center of mass + -------------- + x = -0.19595783 y = 0.00000000 z = 0.03547286 + + moments of inertia (a.u.) + ------------------ + 3.332697174763 0.000000000000 0.841730620343 + 0.000000000000 7.944289655819 0.000000000000 + 0.841730620343 0.000000000000 4.611592481056 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.80 2.00 0.92 2.79 0.97 2.06 0.07 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.64 0.37 0.26 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.824347 0.000000 -0.849394 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.508176 0.000000 0.878938 + + 2 2 0 0 -3.857603 0.000000 4.368089 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.472959 0.000000 -1.041990 + 2 0 2 0 -5.535724 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -3.721628 0.000000 3.321681 + + + Parallel integral file used 4 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.337010 0.000000 -0.031130 -0.137247 0.000000 0.034489 + 2 H -0.013232 0.000000 1.721088 0.011722 0.000000 -0.013755 + 3 H 1.859921 0.000000 -0.593113 0.125525 0.000000 -0.020733 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -75.96812153 -3.5D-02 0.01323 0.01008 0.09366 0.20075 2.5 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94293 -0.01140 + 2*Stretch OH2 3 1 1.20000 0.12675 + 3 Bend HOH 3 1 2 93.87966 -0.01323 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94293 -0.01140 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 93.87966 -0.01323 + + Restricting large step in mode 1 eval= 4.0D-02 step= 3.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 1.00 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 2.5s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 2.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 7261 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9687918783 1.10D-01 4.84D-02 0.5 + 2 -75.9696876645 6.33D-03 2.76D-03 0.6 + 3 -75.9696923808 3.58D-05 1.67D-05 0.6 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969692380798 + One-electron energy = -121.424086799785 + Two-electron energy = 37.129783701845 + Nuclear repulsion energy = 8.324610717142 + + Time for solution = 0.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5809 + 2 -1.3047 + 3 -0.6565 + 4 -0.5455 + 5 -0.4946 + 6 0.1660 + 7 0.2791 + 8 0.9364 + 9 1.1031 + 10 1.1471 + 11 1.1670 + 12 1.3668 + 13 1.4387 + 14 2.0392 + 15 2.0524 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304711D+00 + MO Center= -5.5D-02, -1.1D-16, 1.5D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480314 1 O s 6 0.469047 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.565196D-01 + MO Center= 3.8D-02, -4.5D-16, 7.3D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.491433 1 O pz 9 0.306829 1 O pz + 16 0.254054 2 H s 6 -0.173379 1 O s + 18 -0.162249 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.455473D-01 + MO Center= -1.4D-02, 5.6D-16, -6.4D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.494894 1 O px 7 0.378590 1 O px + 6 -0.265203 1 O s 18 0.199129 3 H s + 19 0.186655 3 H s 5 0.180436 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.945690D-01 + MO Center= -1.3D-01, 3.3D-16, 1.6D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644663 1 O py 8 0.506162 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.660135D-01 + MO Center= 8.1D-01, 3.3D-17, -7.9D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.094922 3 H s 6 0.999034 1 O s + 17 -0.557521 2 H s 7 0.536339 1 O px + 3 0.304934 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.790685D-01 + MO Center= 1.2D-01, 3.3D-17, 9.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.643059 2 H s 6 -0.731321 1 O s + 9 -0.711915 1 O pz 19 -0.687243 3 H s + 5 -0.298598 1 O pz 7 0.232429 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.363737D-01 + MO Center= 8.6D-01, 3.0D-17, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.164884 3 H s 18 1.134278 3 H s + 6 0.567194 1 O s 3 -0.257301 1 O px + 16 -0.256602 2 H s 2 -0.230747 1 O s + 17 0.215973 2 H s 12 -0.169077 1 O dxz + 9 0.155596 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.103079D+00 + MO Center= -2.8D-02, 1.3D-16, 2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.139254 1 O s 16 1.073110 2 H s + 2 -0.692128 1 O s 9 -0.646683 1 O pz + 17 -0.647524 2 H s 19 -0.341121 3 H s + 13 -0.311945 1 O dyy 10 -0.268502 1 O dxx + 18 0.216465 3 H s + + Vector 10 Occ=0.000000D+00 E= 1.147096D+00 + MO Center= -5.3D-01, -1.1D-14, -5.4D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.544276 1 O s 2 -0.710269 1 O s + 3 0.614574 1 O px 7 -0.557356 1 O px + 5 0.485785 1 O pz 16 -0.481430 2 H s + 15 -0.375331 1 O dzz 10 -0.234537 1 O dxx + 13 -0.209977 1 O dyy 9 -0.178870 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.166978D+00 + MO Center= -1.4D-01, 1.1D-14, 4.6D-03, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038712 1 O py 4 0.959377 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.366837D+00 + MO Center= -2.2D-01, -2.2D-16, 1.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.198899 1 O pz 17 -0.929444 2 H s + 5 -0.844399 1 O pz 7 -0.786909 1 O px + 3 0.549544 1 O px 6 0.548614 1 O s + 19 0.472646 3 H s 2 -0.222850 1 O s + 16 0.170736 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.438708D+00 + MO Center= 2.6D-01, -2.4D-16, 3.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.075964 1 O s 2 -1.274525 1 O s + 7 0.888225 1 O px 17 -0.890274 2 H s + 9 0.791522 1 O pz 3 -0.507432 1 O px + 15 -0.509728 1 O dzz 10 -0.480259 1 O dxx + 18 -0.405836 3 H s 19 -0.335169 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.039192D+00 + MO Center= -1.7D-01, 6.5D-17, -2.6D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.510094 1 O dxz 10 0.485958 1 O dxx + 13 -0.320413 1 O dyy 6 -0.166608 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052447D+00 + MO Center= -1.4D-01, 9.0D-16, -9.1D-03, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.694364 1 O dyz 11 -0.357821 1 O dxy + + + center of mass + -------------- + x = -0.13770206 y = 0.00000000 z = 0.06551906 + + moments of inertia (a.u.) + ------------------ + 3.608698487157 0.000000000000 1.381868515415 + 0.000000000000 8.025171572615 0.000000000000 + 1.381868515415 0.000000000000 4.416473085459 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.96 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.780217 0.000000 -0.359336 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.471662 0.000000 1.131692 + + 2 2 0 0 -3.776510 0.000000 4.159940 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.704999 0.000000 -1.521910 + 2 0 2 0 -5.535795 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -3.534356 0.000000 3.657199 + + + Parallel integral file used 4 records with 0 large values + + Line search: + step= 1.00 grad=-4.0D-03 hess= 2.4D-03 energy= -75.969692 mode=downhill + new step= 0.82 predicted energy= -75.969768 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "h2o_c1" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14794791 0.00000000 -0.00096607 + 2 H 1.0000 -0.05124773 0.00000000 0.93818493 + 3 H 1.0000 0.99808311 0.00000000 -0.35679314 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.3293390790 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.4473885899 0.0000000000 1.0840663711 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 2.7s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 2.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 7261 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697325758 1.90D-02 9.36D-03 0.6 + 2 -75.9697591265 3.35D-04 1.31D-04 0.6 + 3 -75.9697591414 2.64D-06 1.37D-06 0.7 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969759141417 + One-electron energy = -121.425731125377 + Two-electron energy = 37.126632904977 + Nuclear repulsion energy = 8.329339078984 + + Time for solution = 0.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5820 + 2 -1.3060 + 3 -0.6548 + 4 -0.5481 + 5 -0.4954 + 6 0.1660 + 7 0.2786 + 8 0.9341 + 9 1.1044 + 10 1.1464 + 11 1.1664 + 12 1.3649 + 13 1.4460 + 14 2.0353 + 15 2.0528 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.305970D+00 + MO Center= -5.8D-02, -1.1D-16, 1.4D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480151 1 O s 6 0.468758 1 O s + 1 -0.212464 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.548181D-01 + MO Center= 2.8D-02, -4.7D-16, 7.1D-02, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.495265 1 O pz 9 0.309268 1 O pz + 16 0.255032 2 H s 6 -0.177975 1 O s + 18 -0.158426 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.481260D-01 + MO Center= -1.3D-02, 5.7D-16, -6.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.495835 1 O px 7 0.378413 1 O px + 6 -0.264804 1 O s 18 0.202569 3 H s + 19 0.189346 3 H s 5 0.169575 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.953605D-01 + MO Center= -1.4D-01, 3.3D-16, 1.2D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644925 1 O py 8 0.505868 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.660327D-01 + MO Center= 8.1D-01, -1.7D-17, -7.2D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.094304 3 H s 6 -0.994523 1 O s + 17 0.554376 2 H s 7 -0.540863 1 O px + 3 -0.307016 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.786200D-01 + MO Center= 1.2D-01, 5.2D-17, 9.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.646032 2 H s 6 -0.733437 1 O s + 9 -0.711029 1 O pz 19 -0.688847 3 H s + 5 -0.299618 1 O pz 7 0.224047 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.341070D-01 + MO Center= 8.4D-01, 1.1D-16, -3.4D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.162952 3 H s 18 1.124859 3 H s + 6 0.565562 1 O s 16 -0.290374 2 H s + 3 -0.252294 1 O px 17 0.238090 2 H s + 2 -0.226147 1 O s 9 0.174150 1 O pz + 12 -0.163564 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.104372D+00 + MO Center= -2.2D-02, -8.3D-17, 2.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.254562 1 O s 16 1.039846 2 H s + 2 -0.744247 1 O s 17 -0.646323 2 H s + 9 -0.641922 1 O pz 19 -0.373238 3 H s + 13 -0.329567 1 O dyy 10 -0.279261 1 O dxx + 18 0.239768 3 H s + + Vector 10 Occ=0.000000D+00 E= 1.146447D+00 + MO Center= -5.3D-01, 1.8D-15, -2.3D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.483840 1 O s 2 -0.677295 1 O s + 3 0.624030 1 O px 7 -0.559394 1 O px + 16 -0.519166 2 H s 5 0.476471 1 O pz + 15 -0.370670 1 O dzz 10 -0.225223 1 O dxx + 13 -0.195127 1 O dyy + + Vector 11 Occ=0.000000D+00 E= 1.166395D+00 + MO Center= -1.4D-01, -2.3D-15, 1.1D-03, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038843 1 O py 4 0.959201 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.364940D+00 + MO Center= -2.2D-01, 3.1D-17, 1.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.204695 1 O pz 17 -0.947934 2 H s + 5 -0.852991 1 O pz 7 -0.762607 1 O px + 6 0.596453 1 O s 3 0.534551 1 O px + 19 0.469624 3 H s 2 -0.244351 1 O s + 16 0.178753 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.446020D+00 + MO Center= 2.5D-01, 3.0D-16, 3.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.050305 1 O s 2 -1.258955 1 O s + 7 0.914238 1 O px 17 -0.868806 2 H s + 9 0.784977 1 O pz 3 -0.514691 1 O px + 15 -0.511313 1 O dzz 10 -0.481168 1 O dxx + 18 -0.424425 3 H s 16 -0.330852 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.035347D+00 + MO Center= -1.8D-01, -1.6D-16, -2.9D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.521872 1 O dxz 10 0.479652 1 O dxx + 13 -0.290146 1 O dyy 6 -0.159964 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.052785D+00 + MO Center= -1.5D-01, 6.4D-16, -1.3D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.705062 1 O dyz 11 -0.302596 1 O dxy + + + center of mass + -------------- + x = -0.14816933 y = 0.00000000 z = 0.05985755 + + moments of inertia (a.u.) + ------------------ + 3.561495535551 0.000000000000 1.286779142410 + 0.000000000000 8.011015243132 0.000000000000 + 1.286779142410 0.000000000000 4.449519707581 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.82 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.788099 0.000000 -0.447389 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.478627 0.000000 1.084066 + + 2 2 0 0 -3.791409 0.000000 4.192090 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.663715 0.000000 -1.439302 + 2 0 2 0 -5.535673 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -3.566858 0.000000 3.597846 + + + Parallel integral file used 4 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + + wavefunction = RHF + + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.279581 0.000000 -0.001826 -0.124164 0.000000 0.046324 + 2 H -0.096844 0.000000 1.772912 -0.000753 0.000000 -0.007561 + 3 H 1.886104 0.000000 -0.674241 0.124916 0.000000 -0.038763 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.01 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -75.96975914 -1.6D-03 0.00760 0.00439 0.04728 0.08221 3.0 + + + Internal coordinate gradient before constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94412 -0.00760 + 2*Stretch OH2 3 1 1.20000 0.13079 + 3 Bend HOH 3 1 2 101.37009 -0.00002 + + Internal coordinate gradient after constraints + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Constants are marked with an asterisk (*). + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch OH1 2 1 0.94412 -0.00760 + 2*Stretch OH2 3 1 1.20000 0.00000 + 3 Bend HOH 3 1 2 101.37009 -0.00002 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.0s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 7261 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9697932799 9.23D-03 3.64D-03 0.7 + 2 -75.9697997632 3.54D-05 1.60D-05 0.8 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969799763233 + One-electron energy = -121.389653171854 + Two-electron energy = 37.110862064636 + Nuclear repulsion energy = 8.308991343986 Time for solution = 0.0s @@ -2997,150 +2720,150 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.5827 - 2 -1.3041 - 3 -0.6530 - 4 -0.5479 - 5 -0.4952 - 6 0.1659 - 7 0.2773 - 8 0.9343 - 9 1.1006 - 10 1.1444 - 11 1.1664 - 12 1.3633 - 13 1.4458 - 14 2.0362 - 15 2.0537 - + 1 -20.5824 + 2 -1.3047 + 3 -0.6536 + 4 -0.5480 + 5 -0.4952 + 6 0.1660 + 7 0.2777 + 8 0.9342 + 9 1.1020 + 10 1.1451 + 11 1.1664 + 12 1.3639 + 13 1.4459 + 14 2.0359 + 15 2.0534 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.304053D+00 - MO Center= -5.8D-02, -4.6D-18, 1.4D-01, r^2= 5.1D-01 + + Vector 2 Occ=2.000000D+00 E=-1.304720D+00 + MO Center= -5.8D-02, -1.1D-16, 1.4D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.480398 1 O s 6 0.470479 1 O s - 1 -0.212611 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.529837D-01 - MO Center= 2.9D-02, 3.3D-17, 7.3D-02, r^2= 8.4D-01 + 2 0.480312 1 O s 6 0.469880 1 O s + 1 -0.212560 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.536249D-01 + MO Center= 2.9D-02, -4.7D-16, 7.2D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.493793 1 O pz 9 0.309694 1 O pz - 16 0.254575 2 H s 6 -0.174300 1 O s - 18 -0.158838 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.478566D-01 - MO Center= -1.3D-02, -1.0D-16, -6.8D-02, r^2= 8.7D-01 + 5 0.494312 1 O pz 9 0.309548 1 O pz + 16 0.254739 2 H s 6 -0.175591 1 O s + 18 -0.158691 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.479523D-01 + MO Center= -1.3D-02, 5.7D-16, -6.8D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.495075 1 O px 7 0.377754 1 O px - 6 -0.265200 1 O s 18 0.202191 3 H s - 19 0.189176 3 H s 5 0.171586 1 O pz - - Vector 5 Occ=2.000000D+00 E=-4.951807D-01 - MO Center= -1.4D-01, -6.6D-17, 9.4D-03, r^2= 6.0D-01 + 3 0.495347 1 O px 7 0.377987 1 O px + 6 -0.265055 1 O s 18 0.202326 3 H s + 19 0.189238 3 H s 5 0.170876 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.952434D-01 + MO Center= -1.4D-01, 3.3D-16, 1.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.645014 1 O py 8 0.505779 1 O py - - Vector 6 Occ=0.000000D+00 E= 1.659101D-01 - MO Center= 8.1D-01, 1.2D-16, -6.8D-02, r^2= 2.1D+00 + 4 0.644982 1 O py 8 0.505811 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.659539D-01 + MO Center= 8.1D-01, 4.7D-17, -6.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.091652 3 H s 6 -0.993850 1 O s - 17 0.558479 2 H s 7 -0.540045 1 O px - 3 -0.306751 1 O px - - Vector 7 Occ=0.000000D+00 E= 2.772772D-01 - MO Center= 1.3D-01, -7.6D-18, 9.5D-01, r^2= 2.2D+00 + 19 -1.092593 3 H s 6 0.994089 1 O s + 17 -0.557031 2 H s 7 0.540336 1 O px + 3 0.306845 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.777500D-01 + MO Center= 1.3D-01, -2.6D-17, 9.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.630771 2 H s 6 -0.716391 1 O s - 9 -0.709491 1 O pz 19 -0.691800 3 H s - 5 -0.301508 1 O pz 7 0.226980 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.343249D-01 - MO Center= 8.4D-01, -8.3D-17, -3.4D-01, r^2= 1.4D+00 + 17 1.636118 2 H s 6 -0.722363 1 O s + 9 -0.710040 1 O pz 19 -0.690747 3 H s + 5 -0.300851 1 O pz 7 0.225947 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.342491D-01 + MO Center= 8.4D-01, 8.1D-17, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.163132 3 H s 18 -1.124392 3 H s - 6 -0.561258 1 O s 16 0.293657 2 H s - 3 0.251627 1 O px 17 -0.245027 2 H s - 2 0.225135 1 O s 9 -0.170599 1 O pz - 12 0.162700 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.100590D+00 - MO Center= -6.0D-03, -1.5D-16, 3.0D-01, r^2= 1.5D+00 + 19 -1.163075 3 H s 18 1.124561 3 H s + 6 0.562778 1 O s 16 -0.292487 2 H s + 3 -0.251862 1 O px 17 0.242583 2 H s + 2 -0.225498 1 O s 9 0.171844 1 O pz + 12 -0.163004 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.101954D+00 + MO Center= -1.1D-02, -1.4D-16, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.182682 1 O s 16 1.069117 2 H s - 2 -0.705567 1 O s 17 -0.673901 2 H s - 9 -0.606029 1 O pz 19 -0.365442 3 H s - 13 -0.317745 1 O dyy 10 -0.264987 1 O dxx - 18 0.246513 3 H s - - Vector 10 Occ=0.000000D+00 E= 1.144401D+00 - MO Center= -5.4D-01, 3.6D-15, -8.0D-02, r^2= 1.0D+00 + 6 1.207441 1 O s 16 1.059682 2 H s + 2 -0.719023 1 O s 17 -0.664565 2 H s + 9 -0.618799 1 O pz 19 -0.368264 3 H s + 13 -0.321917 1 O dyy 10 -0.269988 1 O dxx + 18 0.244240 3 H s + + Vector 10 Occ=0.000000D+00 E= 1.145075D+00 + MO Center= -5.4D-01, -1.1D-14, -6.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.558852 1 O s 2 -0.725315 1 O s - 3 0.618558 1 O px 7 -0.554235 1 O px - 5 0.483204 1 O pz 16 -0.453962 2 H s - 15 -0.373461 1 O dzz 10 -0.244516 1 O dxx - 13 -0.216652 1 O dyy 9 -0.198010 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.166363D+00 - MO Center= -1.4D-01, -3.1D-15, -1.7D-03, r^2= 1.1D+00 + 6 1.533710 1 O s 2 -0.709214 1 O s + 3 0.620645 1 O px 7 -0.556192 1 O px + 5 0.481275 1 O pz 16 -0.476296 2 H s + 15 -0.372655 1 O dzz 10 -0.238042 1 O dxx + 13 -0.209406 1 O dyy 9 -0.182048 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.166374D+00 + MO Center= -1.4D-01, 1.0D-14, -7.4D-04, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.038886 1 O py 4 -0.959143 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.363342D+00 - MO Center= -2.3D-01, -1.2D-16, 1.5D-01, r^2= 1.3D+00 + 8 -1.038870 1 O py 4 0.959164 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.363888D+00 + MO Center= -2.3D-01, -5.3D-17, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.209673 1 O pz 17 -0.934087 2 H s - 5 -0.850836 1 O pz 7 -0.764472 1 O px - 6 0.586524 1 O s 3 0.537462 1 O px - 19 0.470151 3 H s 2 -0.238616 1 O s - 16 0.162524 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.445797D+00 - MO Center= 2.6D-01, -3.6D-16, 2.9D-01, r^2= 1.2D+00 + 9 1.208039 1 O pz 17 -0.938980 2 H s + 5 -0.851595 1 O pz 7 -0.763820 1 O px + 6 0.590160 1 O s 3 0.536466 1 O px + 19 0.469981 3 H s 2 -0.240665 1 O s + 16 0.168109 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445873D+00 + MO Center= 2.6D-01, 5.5D-16, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.028880 1 O s 2 -1.252572 1 O s - 7 0.916995 1 O px 17 -0.851653 2 H s - 9 0.780677 1 O pz 3 -0.517222 1 O px - 15 -0.511347 1 O dzz 10 -0.479441 1 O dxx - 18 -0.424436 3 H s 16 -0.333608 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.036160D+00 - MO Center= -1.8D-01, -1.8D-16, -3.2D-02, r^2= 6.2D-01 + 6 3.036334 1 O s 2 -1.254790 1 O s + 7 0.916058 1 O px 17 -0.857600 2 H s + 9 0.782148 1 O pz 3 -0.516355 1 O px + 15 -0.511340 1 O dzz 10 -0.480042 1 O dxx + 18 -0.424441 3 H s 16 -0.332663 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.035875D+00 + MO Center= -1.8D-01, -1.5D-16, -3.1D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.523649 1 O dxz 10 0.477562 1 O dxx - 13 -0.289839 1 O dyy 6 -0.158301 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.053742D+00 - MO Center= -1.5D-01, -8.3D-17, -1.6D-02, r^2= 6.1D-01 + 12 1.523027 1 O dxz 10 0.478294 1 O dxx + 13 -0.289947 1 O dyy 6 -0.158882 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053407D+00 + MO Center= -1.5D-01, 7.9D-16, -1.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.703081 1 O dyz 11 -0.313624 1 O dxy - + 14 1.703789 1 O dyz 11 -0.309730 1 O dxy + center of mass -------------- - x = -0.14821932 y = 0.00000000 z = 0.05543903 + x = -0.14820272 y = 0.00000000 z = 0.05698632 moments of inertia (a.u.) ------------------ - 3.598990529550 0.000000000000 1.281229929666 - 0.000000000000 8.052961421514 0.000000000000 - 1.281229929666 0.000000000000 4.453970891963 - + 3.585820763138 0.000000000000 1.283166329210 + 0.000000000000 8.038236997174 0.000000000000 + 1.283166329210 0.000000000000 4.452416234036 + Mulliken analysis of the total density -------------------------------------- @@ -3149,32 +2872,322 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + + 1 1 0 0 0.787535 0.000000 -0.447669 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.480694 0.000000 1.059913 + + 2 2 0 0 -3.793665 0.000000 4.194964 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.664844 0.000000 -1.435743 + 2 0 2 0 -5.538935 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -3.565189 0.000000 3.615795 + + + Parallel integral file used 4 records with 0 large values + + Line search: + step= 1.00 grad=-6.0D-05 hess= 2.0D-05 energy= -75.969800 mode=downhill + new step= 1.54 predicted energy= -75.969805 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "h2o_c1" + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.14797970 0.00000000 -0.00377595 + 2 H 1.0000 -0.05177072 0.00000000 0.94190996 + 3 H 1.0000 0.99863789 0.00000000 -0.35770829 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.2980946992 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.4478091678 0.0000000000 1.0468970626 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + Forming initial guess at 3.2s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 3.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 7261 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9698038136 4.94D-03 1.95D-03 0.8 + 2 -75.9698056823 1.94D-05 8.90D-06 0.8 + + + Final RHF results + ------------------ + + Total SCF energy = -75.969805682318 + One-electron energy = -121.370306123698 + Two-electron energy = 37.102405742206 + Nuclear repulsion energy = 8.298094699174 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5827 + 2 -1.3041 + 3 -0.6530 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4458 + 14 2.0362 + 15 2.0537 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.304053D+00 + MO Center= -5.8D-02, -1.1D-16, 1.4D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.480398 1 O s 6 0.470479 1 O s + 1 -0.212611 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.529837D-01 + MO Center= 2.9D-02, -4.7D-16, 7.3D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.493793 1 O pz 9 0.309694 1 O pz + 16 0.254575 2 H s 6 -0.174300 1 O s + 18 -0.158838 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.478566D-01 + MO Center= -1.3D-02, 5.7D-16, -6.8D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.495075 1 O px 7 0.377754 1 O px + 6 -0.265200 1 O s 18 0.202191 3 H s + 19 0.189176 3 H s 5 0.171586 1 O pz + + Vector 5 Occ=2.000000D+00 E=-4.951807D-01 + MO Center= -1.4D-01, 3.3D-16, 9.4D-03, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.645014 1 O py 8 0.505779 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.659101D-01 + MO Center= 8.1D-01, 6.5D-17, -6.8D-02, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.091652 3 H s 6 0.993850 1 O s + 17 -0.558479 2 H s 7 0.540045 1 O px + 3 0.306751 1 O px + + Vector 7 Occ=0.000000D+00 E= 2.772772D-01 + MO Center= 1.3D-01, -7.1D-18, 9.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.630771 2 H s 6 -0.716391 1 O s + 9 -0.709491 1 O pz 19 -0.691800 3 H s + 5 -0.301508 1 O pz 7 0.226980 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.343249D-01 + MO Center= 8.4D-01, 2.2D-17, -3.4D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -1.163132 3 H s 18 1.124392 3 H s + 6 0.561258 1 O s 16 -0.293657 2 H s + 3 -0.251627 1 O px 17 0.245027 2 H s + 2 -0.225135 1 O s 9 0.170599 1 O pz + 12 -0.162700 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.100590D+00 + MO Center= -6.0D-03, 1.9D-16, 3.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.182682 1 O s 16 1.069117 2 H s + 2 -0.705567 1 O s 17 -0.673901 2 H s + 9 -0.606029 1 O pz 19 -0.365442 3 H s + 13 -0.317745 1 O dyy 10 -0.264987 1 O dxx + 18 0.246513 3 H s + + Vector 10 Occ=0.000000D+00 E= 1.144401D+00 + MO Center= -5.4D-01, -5.7D-15, -8.0D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.558852 1 O s 2 -0.725315 1 O s + 3 0.618558 1 O px 7 -0.554235 1 O px + 5 0.483204 1 O pz 16 -0.453962 2 H s + 15 -0.373461 1 O dzz 10 -0.244516 1 O dxx + 13 -0.216652 1 O dyy 9 -0.198010 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.166363D+00 + MO Center= -1.4D-01, 5.3D-15, -1.7D-03, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.038886 1 O py 4 0.959143 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.363342D+00 + MO Center= -2.3D-01, -1.1D-16, 1.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.209673 1 O pz 17 -0.934087 2 H s + 5 -0.850836 1 O pz 7 -0.764472 1 O px + 6 0.586524 1 O s 3 0.537462 1 O px + 19 0.470151 3 H s 2 -0.238616 1 O s + 16 0.162524 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.445797D+00 + MO Center= 2.6D-01, 9.2D-17, 2.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.028880 1 O s 2 -1.252572 1 O s + 7 0.916995 1 O px 17 -0.851653 2 H s + 9 0.780677 1 O pz 3 -0.517222 1 O px + 15 -0.511347 1 O dzz 10 -0.479441 1 O dxx + 18 -0.424436 3 H s 16 -0.333608 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.036160D+00 + MO Center= -1.8D-01, -1.8D-16, -3.2D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.523649 1 O dxz 10 0.477562 1 O dxx + 13 -0.289839 1 O dyy 6 -0.158301 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.053742D+00 + MO Center= -1.5D-01, 8.3D-16, -1.6D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.703081 1 O dyz 11 -0.313624 1 O dxy + + + center of mass + -------------- + x = -0.14821932 y = 0.00000000 z = 0.05543903 + + moments of inertia (a.u.) + ------------------ + 3.598990529194 0.000000000000 1.281229929652 + 0.000000000000 8.052961421137 0.000000000000 + 1.281229929652 0.000000000000 4.453970891942 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 + 2 H 1 0.56 0.47 0.09 + 3 H 1 0.62 0.37 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + 1 1 0 0 0.787233 0.000000 -0.447809 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.481803 0.000000 1.046897 - + 2 2 0 0 -3.794875 0.000000 4.196507 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.665470 0.000000 -1.433833 2 0 2 0 -5.540691 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.564271 0.000000 3.625572 - - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -3187,18 +3200,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O -0.279641 0.000000 -0.007136 -0.124865 0.000000 0.038681 2 H -0.097832 0.000000 1.779952 -0.000052 0.000000 -0.000087 3 H 1.887152 0.000000 -0.675971 0.124917 0.000000 -0.038594 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.01 | + | WALL | 0.00 | 0.02 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.96980568 -4.7D-05 0.00009 0.00006 0.00303 0.00704 1.8 +@ 4 -75.96980568 -4.7D-05 0.00009 0.00006 0.00303 0.00704 3.4 ok ok Internal coordinate gradient before constraints @@ -3210,13 +3223,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95057 -0.00009 2*Stretch OH2 3 1 1.20000 0.13074 3 Bend HOH 3 1 2 101.34518 0.00004 - + Internal coordinate gradient after constraints @@ -3226,17 +3239,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95057 -0.00009 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 101.34518 0.00004 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -3245,8 +3258,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -3260,7 +3273,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Forming initial guess at 1.9s + Forming initial guess at 3.4s Loading old vectors from job with title : @@ -3268,7 +3281,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Starting SCF solution at 1.9s + Starting SCF solution at 3.4s @@ -3284,9 +3297,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -3295,17 +3308,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9698056979 3.26D-04 1.29D-04 0.5 - 2 -75.9698057067 7.75D-06 2.98D-06 0.5 + 1 -75.9698056979 3.26D-04 1.29D-04 0.9 + 2 -75.9698057067 7.75D-06 2.98D-06 0.9 Final RHF results ------------------ - Total SCF energy = -75.969805706703 - One-electron energy = -121.369573627351 - Two-electron energy = 37.102030109030 - Nuclear repulsion energy = 8.297737811618 + Total SCF energy = -75.969805706704 + One-electron energy = -121.369573627363 + Two-electron energy = 37.102030109034 + Nuclear repulsion energy = 8.297737811624 Time for solution = 0.0s @@ -3314,82 +3327,82 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------- 1 - 1 -20.5827 - 2 -1.3040 - 3 -0.6529 - 4 -0.5479 - 5 -0.4952 - 6 0.1659 - 7 0.2773 - 8 0.9343 - 9 1.1006 - 10 1.1444 - 11 1.1664 - 12 1.3633 - 13 1.4459 - 14 2.0361 - 15 2.0538 - + 1 -20.5827 + 2 -1.3040 + 3 -0.6529 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2773 + 8 0.9343 + 9 1.1006 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4459 + 14 2.0361 + 15 2.0538 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.304045D+00 - MO Center= -5.8D-02, -4.6D-18, 1.4D-01, r^2= 5.1D-01 + MO Center= -5.8D-02, -1.1D-16, 1.4D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480398 1 O s 6 0.470500 1 O s 1 -0.212612 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.529342D-01 - MO Center= 2.9D-02, 3.3D-17, 7.3D-02, r^2= 8.4D-01 + MO Center= 2.9D-02, -4.7D-16, 7.3D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.493831 1 O pz 9 0.309737 1 O pz 16 0.254583 2 H s 6 -0.174319 1 O s 18 -0.158785 3 H s - + Vector 4 Occ=2.000000D+00 E=-5.478897D-01 - MO Center= -1.3D-02, -1.0D-16, -6.8D-02, r^2= 8.7D-01 + MO Center= -1.3D-02, 5.7D-16, -6.8D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495076 1 O px 7 0.377742 1 O px 6 -0.265203 1 O s 18 0.202237 3 H s 19 0.189215 3 H s 5 0.171450 1 O pz - + Vector 5 Occ=2.000000D+00 E=-4.951894D-01 - MO Center= -1.4D-01, -6.6D-17, 9.3D-03, r^2= 6.0D-01 + MO Center= -1.4D-01, 3.3D-16, 9.3D-03, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645019 1 O py 8 0.505774 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.659083D-01 - MO Center= 8.1D-01, 9.7D-17, -6.7D-02, r^2= 2.1D+00 + MO Center= 8.1D-01, 5.3D-17, -6.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.091606 3 H s 6 -0.993771 1 O s - 17 0.558485 2 H s 7 -0.540100 1 O px - 3 -0.306778 1 O px - + 19 -1.091606 3 H s 6 0.993771 1 O s + 17 -0.558485 2 H s 7 0.540100 1 O px + 3 0.306778 1 O px + Vector 7 Occ=0.000000D+00 E= 2.772512D-01 - MO Center= 1.3D-01, -3.8D-18, 9.5D-01, r^2= 2.2D+00 + MO Center= 1.3D-01, 2.0D-18, 9.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.630608 2 H s 6 -0.716190 1 O s 9 -0.709454 1 O pz 19 -0.691865 3 H s 5 -0.301547 1 O pz 7 0.226896 1 O px - + Vector 8 Occ=0.000000D+00 E= 9.342926D-01 - MO Center= 8.4D-01, -1.5D-19, -3.4D-01, r^2= 1.4D+00 + MO Center= 8.4D-01, 2.4D-17, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.163107 3 H s 18 -1.124243 3 H s - 6 -0.561157 1 O s 16 0.294181 2 H s - 3 0.251539 1 O px 17 -0.245453 2 H s - 2 0.225050 1 O s 9 -0.170801 1 O pz - 12 0.162609 1 O dxz - + 19 -1.163107 3 H s 18 1.124243 3 H s + 6 0.561157 1 O s 16 -0.294181 2 H s + 3 -0.251539 1 O px 17 0.245453 2 H s + 2 -0.225050 1 O s 9 0.170801 1 O pz + 12 -0.162609 1 O dxz + Vector 9 Occ=0.000000D+00 E= 1.100558D+00 - MO Center= -5.7D-03, 4.3D-17, 3.0D-01, r^2= 1.5D+00 + MO Center= -5.7D-03, -1.2D-16, 3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.183368 1 O s 16 1.069018 2 H s @@ -3397,9 +3410,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.605466 1 O pz 19 -0.365792 3 H s 13 -0.317837 1 O dyy 10 -0.264947 1 O dxx 18 0.246932 3 H s - + Vector 10 Occ=0.000000D+00 E= 1.144365D+00 - MO Center= -5.4D-01, 1.4D-15, -8.0D-02, r^2= 1.0D+00 + MO Center= -5.4D-01, -3.3D-16, -8.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.559017 1 O s 2 -0.725497 1 O s @@ -3407,15 +3420,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.483159 1 O pz 16 -0.453631 2 H s 15 -0.373435 1 O dzz 10 -0.244643 1 O dxx 13 -0.216732 1 O dyy 9 -0.198231 1 O pz - + Vector 11 Occ=0.000000D+00 E= 1.166354D+00 - MO Center= -1.4D-01, -8.3D-16, -1.8D-03, r^2= 1.1D+00 + MO Center= -1.4D-01, 5.4D-17, -1.8D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.038888 1 O py 4 -0.959140 1 O py - + 8 -1.038888 1 O py 4 0.959140 1 O py + Vector 12 Occ=0.000000D+00 E= 1.363292D+00 - MO Center= -2.3D-01, 3.5D-17, 1.5D-01, r^2= 1.3D+00 + MO Center= -2.3D-01, -4.6D-17, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.209792 1 O pz 17 -0.934120 2 H s @@ -3423,9 +3436,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.586939 1 O s 3 0.537307 1 O px 19 0.470133 3 H s 2 -0.238788 1 O s 16 0.162423 2 H s - + Vector 13 Occ=0.000000D+00 E= 1.445903D+00 - MO Center= 2.6D-01, -4.4D-16, 2.9D-01, r^2= 1.2D+00 + MO Center= 2.6D-01, 3.1D-16, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.028222 1 O s 2 -1.252264 1 O s @@ -3433,20 +3446,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.780566 1 O pz 3 -0.517337 1 O px 15 -0.511366 1 O dzz 10 -0.479434 1 O dxx 18 -0.424700 3 H s 16 -0.333980 2 H s - + Vector 14 Occ=0.000000D+00 E= 2.036116D+00 - MO Center= -1.8D-01, 1.5D-16, -3.2D-02, r^2= 6.2D-01 + MO Center= -1.8D-01, -8.3D-17, -3.2D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.523837 1 O dxz 10 0.477432 1 O dxx 13 -0.289383 1 O dyy 6 -0.158166 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.053760D+00 - MO Center= -1.5D-01, -4.7D-16, -1.6D-02, r^2= 6.1D-01 + MO Center= -1.5D-01, 6.6D-16, -1.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.703210 1 O dyz 11 -0.312923 1 O dxy - + center of mass -------------- @@ -3454,10 +3467,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 3.598809073779 0.000000000000 1.279742099179 - 0.000000000000 8.053330723714 0.000000000000 - 1.279742099179 0.000000000000 4.454521649934 - + 3.598809073776 0.000000000000 1.279742099180 + 0.000000000000 8.053330723706 0.000000000000 + 1.279742099180 0.000000000000 4.454521649930 + Mulliken analysis of the total density -------------------------------------- @@ -3466,27 +3479,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.787341 0.000000 -0.449107 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.481951 0.000000 1.045689 - + 2 2 0 0 -3.795143 0.000000 4.197055 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.664892 0.000000 -1.432520 2 0 2 0 -5.540762 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.564705 0.000000 3.625088 - - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-4.7D-08 hess= 2.3D-08 energy= -75.969806 mode=accept @@ -3495,25 +3508,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 5 -------- - - + + Geometry "geometry" -> "h2o_c1" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.14807779 0.00000000 -0.00386726 2 H 1.0000 -0.05163988 0.00000000 0.94188081 3 H 1.0000 0.99860515 0.00000000 -0.35758782 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 8.2977378116 @@ -3522,11 +3535,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 X Y Z ---------------- ---------------- ---------------- -0.4491067386 0.0000000000 1.0456891280 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -3535,8 +3548,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = F symmetry adapt = F @@ -3552,12 +3565,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The SCF is already converged - Total SCF energy = -75.969805706703 + Total SCF energy = -75.969805706704 NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -3570,18 +3583,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O -0.279826 0.000000 -0.007308 -0.124920 0.000000 0.038538 2 H -0.097585 0.000000 1.779897 -0.000002 0.000000 -0.000001 3 H 1.887090 0.000000 -0.675743 0.124923 0.000000 -0.038537 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.01 | + | WALL | 0.00 | 0.02 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 1.9 +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.7 ok ok ok ok Internal coordinate gradient before constraints @@ -3593,13 +3606,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95065 0.00000 2*Stretch OH2 3 1 1.20000 0.13073 3 Bend HOH 3 1 2 101.32125 0.00000 - + Internal coordinate gradient after constraints @@ -3609,13 +3622,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95065 0.00000 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 101.32125 0.00000 - + ---------------------- Optimization converged @@ -3624,7 +3637,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 1.9 +@ 5 -75.96980571 -2.4D-08 0.00000 0.00000 0.00014 0.00025 3.7 ok ok ok ok Internal coordinate gradient before constraints @@ -3636,13 +3649,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95065 0.00000 2*Stretch OH2 3 1 1.20000 0.13073 3 Bend HOH 3 1 2 101.32125 0.00000 - + Internal coordinate gradient after constraints @@ -3652,32 +3665,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95065 0.00000 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 101.32125 0.00000 - - - + + + Geometry "geometry" -> "h2o_c1" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.14807779 0.00000000 -0.00386726 2 H 1.0000 -0.05163988 0.00000000 0.94188081 3 H 1.0000 0.99860515 0.00000000 -0.35758782 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 8.2977378116 @@ -3686,11 +3699,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 X Y Z ---------------- ---------------- ---------------- -0.4491067386 0.0000000000 1.0456891280 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (user) @@ -3699,13 +3712,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95065 -0.24935 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 101.32125 -6.67875 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -3719,19 +3732,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 0.5s wall: 0.9s - - + Task times cpu: 0.9s wall: 2.6s + + NWChem Input Module ------------------- - - - - + + + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -3755,40 +3768,40 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Energy Minimization ------------------- - + Names of Z-matrix variables 1 OH1 2 OH2 3 HOH - + Variables with the same non-blank name are constrained to be equal - + Number of frozen variables = 1 Frozen variables = 2 - + Using old Hessian from previous optimization -------- Step 0 -------- - - + + Geometry "geometry" -> "h2o_c2v" -------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.14106846 - 2 H 1.0000 0.97082039 0.00000000 -0.56427384 - 3 H 1.0000 -0.97082039 0.00000000 -0.56427384 - + 1 O 8.0000 0.00000000 0.00000000 -0.14106846 + 2 H 1.0000 -0.97082039 0.00000000 0.56427384 + 3 H 1.0000 0.97082039 0.00000000 0.56427384 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.3282379250 @@ -3797,23 +3810,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -3822,8 +3835,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -3838,24 +3851,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 2.0s + + Forming initial guess at 3.7s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 19 vectors were symmetry contaminated @@ -3864,17 +3877,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 - 11 b2 12 b1 13 a1 14 b1 15 b2 - + 11 b2 12 a1 13 b1 14 b1 15 b2 - Starting SCF solution at 2.0s + + Starting SCF solution at 3.7s @@ -3890,9 +3903,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -3901,182 +3914,181 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.9183331572 3.01D+00 1.12D+00 0.6 - 2 -75.6514346612 1.73D+00 7.81D-01 0.6 - 3 -75.8373702748 1.21D+00 5.22D-01 0.6 - 4 -75.9136441746 3.92D-01 1.82D-01 0.6 - 5 -75.9265224787 1.37D-01 7.00D-02 0.6 - 6 -75.9278844153 4.98D-03 3.26D-03 0.6 - 7 -75.9278877754 4.32D-06 3.00D-06 0.6 + 1 -75.6707262289 1.72D+00 7.93D-01 1.0 + 2 -75.8671019938 7.53D-01 3.47D-01 1.0 + 3 -75.9202165424 3.54D-01 1.87D-01 1.0 + 4 -75.9266427247 1.13D-01 4.84D-02 1.0 + 5 -75.9278856713 4.39D-03 2.42D-03 1.0 + 6 -75.9278877754 6.88D-06 2.87D-06 1.0 Final RHF results ------------------ - Total SCF energy = -75.927887775363 - One-electron energy = -119.592298141332 - Two-electron energy = 36.336172441011 + Total SCF energy = -75.927887775362 + One-electron energy = -119.592301668832 + Two-electron energy = 36.336175968512 Nuclear repulsion energy = 7.328237924958 Time for solution = 0.1s - + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.6012 - 2 -1.2501 - 3 -0.5989 - 4 -0.5216 - 5 -0.4882 - 6 0.1453 - 7 0.2280 - 8 0.9418 - 9 0.9530 - 10 1.1327 - 11 1.1677 - 12 1.3621 - 13 1.4022 - 14 2.0765 - 15 2.0800 - + 1 -20.6012 + 2 -1.2501 + 3 -0.5989 + 4 -0.5216 + 5 -0.4882 + 6 0.1453 + 7 0.2280 + 8 0.9418 + 9 0.9530 + 10 1.1327 + 11 1.1677 + 12 1.3621 + 13 1.4022 + 14 2.0765 + 15 2.0800 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.250098D+00 Symmetry=a1 - MO Center= -1.5D-17, 2.5D-34, 3.4D-02, r^2= 5.3D-01 + + Vector 2 Occ=2.000000D+00 E=-1.250097D+00 Symmetry=a1 + MO Center= -7.4D-18, 2.8D-34, -3.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.511379 1 O s 2 0.490734 1 O s + 6 0.511378 1 O s 2 0.490734 1 O s 1 -0.217990 1 O s - + Vector 3 Occ=2.000000D+00 E=-5.988840D-01 Symmetry=b1 - MO Center= 1.4D-17, 1.1D-33, -1.3D-01, r^2= 1.0D+00 + MO Center= 0.0D+00, 1.1D-33, 1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.470700 1 O px 7 0.335313 1 O px - 16 0.206756 2 H s 18 -0.206756 3 H s - 17 0.171526 2 H s 19 -0.171526 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.215881D-01 Symmetry=a1 - MO Center= 7.6D-17, 7.2D-34, 6.1D-02, r^2= 9.0D-01 + 3 0.470700 1 O px 7 0.335312 1 O px + 16 -0.206755 2 H s 18 0.206755 3 H s + 17 -0.171526 2 H s 19 0.171526 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.215880D-01 Symmetry=a1 + MO Center= 4.2D-17, 6.8D-34, -6.1D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.530123 1 O pz 9 0.405237 1 O pz - 6 0.258526 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.882243D-01 Symmetry=b2 - MO Center= 6.5D-67, -1.1D-34, 1.3D-01, r^2= 5.9D-01 + 5 0.530124 1 O pz 9 0.405236 1 O pz + 6 -0.258527 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.882239D-01 Symmetry=b2 + MO Center= -9.2D-68, -1.4D-34, -1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649345 1 O py 8 0.501330 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.452813D-01 Symmetry=a1 - MO Center= 0.0D+00, 3.7D-33, -5.6D-01, r^2= 2.5D+00 + MO Center= 1.1D-16, 3.6D-33, 5.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.922166 1 O s 17 -0.822330 2 H s - 19 -0.822330 3 H s 9 -0.498957 1 O pz - 5 -0.300246 1 O pz - + 6 0.922167 1 O s 17 -0.822330 2 H s + 19 -0.822330 3 H s 9 0.498957 1 O pz + 5 0.300246 1 O pz + Vector 7 Occ=0.000000D+00 E= 2.280094D-01 Symmetry=b1 - MO Center= -2.2D-16, 3.1D-33, -5.4D-01, r^2= 2.6D+00 + MO Center= -3.3D-16, 3.1D-33, 5.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.973822 2 H s 19 0.973822 3 H s + 17 0.973822 2 H s 19 -0.973822 3 H s 7 0.721684 1 O px 3 0.392560 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.418223D-01 Symmetry=a1 - MO Center= 0.0D+00, 3.5D-33, -6.0D-01, r^2= 1.9D+00 + + Vector 8 Occ=0.000000D+00 E= 9.418222D-01 Symmetry=a1 + MO Center= 1.9D-16, 3.5D-33, 6.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.818471 2 H s 18 0.818471 3 H s 6 0.776887 1 O s 17 -0.770740 2 H s 19 -0.770740 3 H s 2 -0.344766 1 O s - 5 0.306889 1 O pz 13 -0.186019 1 O dyy - - Vector 9 Occ=0.000000D+00 E= 9.530188D-01 Symmetry=b1 - MO Center= -2.2D-16, 2.9D-33, -4.5D-01, r^2= 2.2D+00 + 5 -0.306889 1 O pz 13 -0.186019 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 9.530187D-01 Symmetry=b1 + MO Center= -3.9D-16, 2.9D-33, 4.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -0.886074 2 H s 19 0.886074 3 H s 16 0.835935 2 H s 18 -0.835935 3 H s - 12 -0.339140 1 O dxz 3 -0.268009 1 O px - - Vector 10 Occ=0.000000D+00 E= 1.132664D+00 Symmetry=a1 - MO Center= 9.2D-17, -5.5D-34, 6.3D-01, r^2= 1.1D+00 + 12 -0.339140 1 O dxz 3 0.268009 1 O px + + Vector 10 Occ=0.000000D+00 E= 1.132665D+00 Symmetry=a1 + MO Center= -2.3D-17, -7.1D-35, -6.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.112032 1 O s 2 -1.063369 1 O s - 5 -0.646814 1 O pz 9 0.566727 1 O pz + 5 0.646814 1 O pz 9 -0.566727 1 O pz 15 -0.380566 1 O dzz 10 -0.372380 1 O dxx 13 -0.364923 1 O dyy 17 -0.259807 2 H s 19 -0.259807 3 H s - + Vector 11 Occ=0.000000D+00 E= 1.167742D+00 Symmetry=b2 - MO Center= 2.5D-67, 1.1D-33, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.3D-66, -3.4D-34, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.041170 1 O py 4 -0.956241 1 O py - + 8 -1.041170 1 O py 4 0.956241 1 O py + Vector 12 Occ=0.000000D+00 E= 1.362147D+00 Symmetry=b1 - MO Center= -2.1D-17, -4.2D-34, 2.7D-01, r^2= 1.2D+00 + MO Center= -4.9D-17, -4.2D-34, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.420889 1 O px 3 -0.974140 1 O px - 17 -0.428748 2 H s 19 0.428748 3 H s - 12 0.247934 1 O dxz 16 -0.151422 2 H s - 18 0.151422 3 H s - + 17 0.428748 2 H s 19 -0.428748 3 H s + 12 -0.247934 1 O dxz 16 0.151422 2 H s + 18 -0.151422 3 H s + Vector 13 Occ=0.000000D+00 E= 1.402187D+00 Symmetry=a1 - MO Center= -2.8D-17, -6.3D-34, -3.8D-01, r^2= 1.1D+00 + MO Center= 5.6D-17, 3.9D-34, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.478930 1 O s 2 -1.111258 1 O s - 9 -1.111847 1 O pz 5 0.689735 1 O pz + 6 2.478929 1 O s 2 -1.111258 1 O s + 9 1.111847 1 O pz 5 -0.689735 1 O pz 10 -0.560196 1 O dxx 17 -0.430086 2 H s 19 -0.430086 3 H s 15 -0.335463 1 O dzz 16 -0.329648 2 H s 18 -0.329648 3 H s - + Vector 14 Occ=0.000000D+00 E= 2.076462D+00 Symmetry=a1 - MO Center= -1.8D-18, -5.6D-35, 1.8D-01, r^2= 6.2D-01 + MO Center= -9.2D-19, -2.3D-35, -1.8D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009239 1 O dzz 10 -0.555854 1 O dxx 13 -0.409762 1 O dyy - + Vector 15 Occ=0.000000D+00 E= 2.079961D+00 Symmetry=a2 - MO Center= -1.9D-66, 4.7D-34, 1.4D-01, r^2= 6.1D-01 + MO Center= 2.1D-66, 4.7D-34, -1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.11740896 + x = 0.00000000 y = 0.00000000 z = -0.11740896 moments of inertia (a.u.) ------------------ 3.180293791142 0.000000000000 0.000000000000 0.000000000000 9.964367778361 0.000000000000 0.000000000000 0.000000000000 6.784073987218 - + Mulliken analysis of the total density -------------------------------------- @@ -4085,32 +4097,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.77 2.00 0.92 2.70 0.99 2.12 0.05 2 H 1 0.61 0.37 0.25 3 H 1 0.61 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.892669 0.000000 0.000000 - - 2 2 0 0 -2.543320 0.000000 6.731401 + 1 0 0 1 0.892671 0.000000 0.000000 + + 2 2 0 0 -2.543318 0.000000 6.731401 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.718033 0.000000 0.000000 + 2 0 2 0 -5.718034 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.549773 0.000000 2.842612 - + 2 0 0 2 -4.549772 0.000000 2.842612 - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -4121,10 +4133,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.266581 0.000000 0.000000 0.135502 - 2 H 1.834585 0.000000 -1.066323 0.113167 0.000000 -0.067751 - 3 H -1.834585 0.000000 -1.066323 -0.113167 0.000000 -0.067751 - + 1 O 0.000000 0.000000 -0.266581 0.000000 0.000000 -0.135502 + 2 H -1.834585 0.000000 1.066323 -0.113167 0.000000 0.067751 + 3 H 1.834585 0.000000 1.066323 0.113167 0.000000 0.067751 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -4135,7 +4147,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 2.1 +@ 0 -75.92788778 0.0D+00 0.13138 0.07628 0.00000 0.00000 4.2 Internal coordinate gradient before constraints @@ -4147,13 +4159,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 1.20000 0.13138 2*Stretch OH2 3 1 1.20000 0.13138 3 Bend HOH 3 1 2 108.00000 0.01405 - + Internal coordinate gradient after constraints @@ -4163,17 +4175,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 1.20000 0.13138 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 108.00000 0.01405 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -4182,8 +4194,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -4198,36 +4210,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 2.1s + + Forming initial guess at 4.2s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 2.1s + + Starting SCF solution at 4.2s @@ -4243,9 +4255,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -4254,178 +4266,178 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9547364006 1.39D-01 5.70D-02 0.7 - 2 -75.9560097608 1.03D-02 4.17D-03 0.7 - 3 -75.9560215868 3.59D-05 2.02D-05 0.7 + 1 -75.9547364677 1.39D-01 5.70D-02 1.1 + 2 -75.9560098006 1.03D-02 4.17D-03 1.1 + 3 -75.9560216259 3.59D-05 2.02D-05 1.2 Final RHF results ------------------ - Total SCF energy = -75.956021586816 - One-electron energy = -120.273461057972 - Two-electron energy = 36.621505152769 - Nuclear repulsion energy = 7.695934318387 + Total SCF energy = -75.956021625902 + One-electron energy = -120.273462260985 + Two-electron energy = 36.621505776218 + Nuclear repulsion energy = 7.695934858865 + + Time for solution = 0.1s - Time for solution = 0.0s - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5972 - 2 -1.2693 - 3 -0.6130 - 4 -0.5434 - 5 -0.4923 - 6 0.1641 - 7 0.2429 - 8 0.9467 - 9 0.9898 - 10 1.1304 - 11 1.1656 - 12 1.3469 - 13 1.4424 - 14 2.0533 - 15 2.0735 - + 1 -20.5972 + 2 -1.2693 + 3 -0.6130 + 4 -0.5434 + 5 -0.4923 + 6 0.1641 + 7 0.2429 + 8 0.9467 + 9 0.9898 + 10 1.1304 + 11 1.1656 + 12 1.3469 + 13 1.4424 + 14 2.0533 + 15 2.0735 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.269344D+00 Symmetry=a1 - MO Center= -1.5D-17, -2.7D-36, 2.6D-02, r^2= 5.3D-01 + MO Center= -3.7D-18, 2.8D-35, -2.6D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.500521 1 O s 2 0.486141 1 O s 1 -0.215922 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.130334D-01 Symmetry=b1 - MO Center= 4.2D-17, -2.7D-53, -1.1D-01, r^2= 9.6D-01 + + Vector 3 Occ=2.000000D+00 E=-6.130335D-01 Symmetry=b1 + MO Center= 0.0D+00, -4.5D-37, 1.1D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482322 1 O px 7 0.333935 1 O px - 16 0.210187 2 H s 18 -0.210187 3 H s - 17 0.162970 2 H s 19 -0.162970 3 H s - + 16 -0.210187 2 H s 18 0.210187 3 H s + 17 -0.162970 2 H s 19 0.162970 3 H s + Vector 4 Occ=2.000000D+00 E=-5.434344D-01 Symmetry=a1 - MO Center= 4.5D-17, 1.0D-34, 9.1D-02, r^2= 8.6D-01 + MO Center= -1.0D-17, 7.5D-52, -9.1D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.527760 1 O pz 9 0.396287 1 O pz - 6 0.281780 1 O s 2 0.156097 1 O s - 16 -0.151998 2 H s 18 -0.151998 3 H s - + 6 -0.281780 1 O s 2 -0.156097 1 O s + 16 0.151998 2 H s 18 0.151998 3 H s + Vector 5 Occ=2.000000D+00 E=-4.922529D-01 Symmetry=b2 - MO Center= 1.1D-67, -2.9D-35, 1.4D-01, r^2= 5.9D-01 + MO Center= 6.5D-69, -1.2D-35, -1.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647701 1 O py 8 0.503027 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.640876D-01 Symmetry=a1 - MO Center= -5.6D-17, 1.2D-35, -6.2D-01, r^2= 2.5D+00 + MO Center= 0.0D+00, -9.0D-35, 6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.015260 1 O s 17 -0.867920 2 H s - 19 -0.867920 3 H s 9 -0.530036 1 O pz - 5 -0.293095 1 O pz - + 6 1.015261 1 O s 17 -0.867920 2 H s + 19 -0.867920 3 H s 9 0.530036 1 O pz + 5 0.293095 1 O pz + Vector 7 Occ=0.000000D+00 E= 2.428540D-01 Symmetry=b1 - MO Center= -2.2D-16, 5.5D-37, -5.7D-01, r^2= 2.5D+00 + MO Center= 0.0D+00, -2.7D-51, 5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.054369 2 H s 19 1.054369 3 H s + 17 1.054370 2 H s 19 -1.054370 3 H s 7 0.729691 1 O px 3 0.381366 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.466982D-01 Symmetry=b1 - MO Center= 3.1D-16, -1.1D-36, -4.0D-01, r^2= 2.0D+00 + + Vector 8 Occ=0.000000D+00 E= 9.466983D-01 Symmetry=b1 + MO Center= 1.1D-16, -1.1D-36, 4.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.857426 2 H s 19 -0.857426 3 H s - 16 -0.835906 2 H s 18 0.835906 3 H s - 12 0.344180 1 O dxz 3 0.207426 1 O px - + 17 -0.857425 2 H s 19 0.857425 3 H s + 16 0.835906 2 H s 18 -0.835906 3 H s + 12 -0.344180 1 O dxz 3 0.207426 1 O px + Vector 9 Occ=0.000000D+00 E= 9.898046D-01 Symmetry=a1 - MO Center= -1.7D-16, -3.4D-35, -5.9D-01, r^2= 1.6D+00 + MO Center= -4.2D-17, 2.9D-36, 5.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.896056 1 O s 16 0.810734 2 H s + 6 0.896055 1 O s 16 0.810734 2 H s 18 0.810734 3 H s 17 -0.743088 2 H s 19 -0.743088 3 H s 2 -0.439471 1 O s - 5 0.352173 1 O pz 13 -0.225410 1 O dyy - + 5 -0.352173 1 O pz 13 -0.225410 1 O dyy + Vector 10 Occ=0.000000D+00 E= 1.130381D+00 Symmetry=a1 - MO Center= 2.6D-18, -4.6D-34, 6.5D-01, r^2= 1.1D+00 + MO Center= -1.7D-17, 2.5D-36, -6.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.055364 1 O s 2 -1.031706 1 O s - 5 -0.669163 1 O pz 9 0.581148 1 O pz + 6 2.055363 1 O s 2 -1.031706 1 O s + 5 0.669163 1 O pz 9 -0.581149 1 O pz 15 -0.374852 1 O dzz 10 -0.364597 1 O dxx 13 -0.353188 1 O dyy 17 -0.230357 2 H s 19 -0.230357 3 H s - + Vector 11 Occ=0.000000D+00 E= 1.165557D+00 Symmetry=b2 - MO Center= 3.9D-67, 1.6D-33, 1.5D-01, r^2= 1.1D+00 + MO Center= -3.6D-68, 1.8D-34, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.040257 1 O py 4 -0.957355 1 O py - + 8 -1.040257 1 O py 4 0.957355 1 O py + Vector 12 Occ=0.000000D+00 E= 1.346930D+00 Symmetry=b1 - MO Center= -2.1D-17, 0.0D+00, 2.4D-01, r^2= 1.2D+00 + MO Center= -9.7D-17, -6.2D-36, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.436092 1 O px 3 -0.990956 1 O px - 17 -0.540645 2 H s 19 0.540645 3 H s - 12 0.172481 1 O dxz - - Vector 13 Occ=0.000000D+00 E= 1.442420D+00 Symmetry=a1 - MO Center= -1.5D-16, -1.1D-33, -3.3D-01, r^2= 1.2D+00 + 17 0.540645 2 H s 19 -0.540645 3 H s + 12 -0.172481 1 O dxz + + Vector 13 Occ=0.000000D+00 E= 1.442419D+00 Symmetry=a1 + MO Center= 1.2D-16, -9.0D-35, 3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.636171 1 O s 9 -1.185865 1 O pz - 2 -1.138409 1 O s 5 0.653274 1 O pz + 6 2.636172 1 O s 9 1.185864 1 O pz + 2 -1.138409 1 O s 5 -0.653273 1 O pz 10 -0.581256 1 O dxx 17 -0.464271 2 H s 19 -0.464271 3 H s 16 -0.392206 2 H s 18 -0.392206 3 H s 15 -0.371744 1 O dzz - + Vector 14 Occ=0.000000D+00 E= 2.053315D+00 Symmetry=a1 - MO Center= -2.2D-18, -6.3D-35, 1.9D-01, r^2= 6.2D-01 + MO Center= -2.4D-18, -3.1D-35, -1.9D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.989035 1 O dzz 10 -0.657805 1 O dxx - 13 -0.288502 1 O dyy - + 15 0.989035 1 O dzz 10 -0.657804 1 O dxx + 13 -0.288503 1 O dyy + Vector 15 Occ=0.000000D+00 E= 2.073472D+00 Symmetry=a2 - MO Center= 3.4D-68, 1.6D-34, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.9D-70, 1.7D-34, -1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.14054850 + x = 0.00000000 y = 0.00000000 z = -0.14054815 moments of inertia (a.u.) ------------------ - 3.382454787091 0.000000000000 0.000000000000 - 0.000000000000 9.005527528776 0.000000000000 - 0.000000000000 0.000000000000 5.623072741685 - + 3.382451631969 0.000000000000 0.000000000000 + 0.000000000000 9.005526409769 0.000000000000 + 0.000000000000 0.000000000000 5.623074777799 + Mulliken analysis of the total density -------------------------------------- @@ -4434,27 +4446,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.79 2.00 0.92 2.73 0.99 2.10 0.06 2 H 1 0.61 0.39 0.22 3 H 1 0.61 0.39 0.22 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.938390 0.000000 0.194654 - - 2 2 0 0 -2.948691 0.000000 5.579414 + 1 0 0 1 0.938390 0.000000 -0.194651 + + 2 2 0 0 -2.948689 0.000000 5.579416 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.644969 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.412333 0.000000 3.027096 - + 2 0 0 2 -4.412333 0.000000 3.027093 - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-1.7D-02 hess=-1.1D-02 energy= -75.956022 mode=negative @@ -4463,50 +4475,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 1 -------- - - + + Geometry "geometry" -> "h2o_c2v" -------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.16530583 - 2 H 1.0000 0.79791048 0.00000000 -0.57639253 - 3 H 1.0000 -0.79791048 0.00000000 -0.57639253 - + 1 O 8.0000 0.00000000 0.00000000 -0.16530541 + 2 H 1.0000 -0.79791082 0.00000000 0.57639232 + 3 H 1.0000 0.79791082 0.00000000 0.57639232 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 8.1036678207 + + Effective nuclear repulsion energy (a.u.) 8.1036689941 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.3206139617 - + 0.0000000000 0.0000000000 -0.3206083858 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -4515,8 +4527,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -4531,36 +4543,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 2.2s + + Forming initial guess at 4.5s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 2.2s + + Starting SCF solution at 4.5s @@ -4576,9 +4588,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -4587,176 +4599,176 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9761166528 1.54D-01 6.12D-02 0.7 - 2 -75.9776221601 1.09D-02 4.54D-03 0.7 - 3 -75.9776352914 4.32D-05 2.36D-05 0.7 + 1 -75.9761167489 1.54D-01 6.12D-02 1.2 + 2 -75.9776222583 1.09D-02 4.54D-03 1.2 + 3 -75.9776353897 4.32D-05 2.36D-05 1.2 Final RHF results ------------------ - Total SCF energy = -75.977635291398 - One-electron energy = -121.017022142454 - Two-electron energy = 36.935719030356 - Nuclear repulsion energy = 8.103667820699 + Total SCF energy = -75.977635389651 + One-electron energy = -121.017024686657 + Two-electron energy = 36.935720302945 + Nuclear repulsion energy = 8.103668994060 + + Time for solution = 0.1s - Time for solution = 0.0s - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5916 - 2 -1.2922 - 3 -0.6257 - 4 -0.5668 - 5 -0.4964 - 6 0.1788 - 7 0.2590 - 8 0.9408 - 9 1.0487 - 10 1.1289 - 11 1.1638 - 12 1.3412 - 13 1.4787 - 14 2.0294 - 15 2.0675 - + 1 -20.5916 + 2 -1.2922 + 3 -0.6257 + 4 -0.5668 + 5 -0.4964 + 6 0.1788 + 7 0.2590 + 8 0.9408 + 9 1.0487 + 10 1.1289 + 11 1.1638 + 12 1.3412 + 13 1.4787 + 14 2.0294 + 15 2.0675 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.292201D+00 Symmetry=a1 - MO Center= -1.7D-17, -1.4D-35, 8.3D-03, r^2= 5.2D-01 + MO Center= -3.3D-18, 2.8D-35, -8.3D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.485430 1 O s 2 0.481170 1 O s 1 -0.213434 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.257393D-01 Symmetry=b1 - MO Center= 0.0D+00, -3.1D-53, -1.0D-01, r^2= 8.9D-01 + + Vector 3 Occ=2.000000D+00 E=-6.257395D-01 Symmetry=b1 + MO Center= 0.0D+00, -9.4D-37, 1.0D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494639 1 O px 7 0.332736 1 O px - 16 0.212807 2 H s 18 -0.212807 3 H s - 17 0.156371 2 H s 19 -0.156371 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.668208D-01 Symmetry=a1 - MO Center= 4.9D-17, 1.2D-34, 1.2D-01, r^2= 8.2D-01 + 16 -0.212807 2 H s 18 0.212807 3 H s + 17 -0.156371 2 H s 19 0.156371 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.668207D-01 Symmetry=a1 + MO Center= 0.0D+00, 3.9D-37, -1.2D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525452 1 O pz 9 0.385493 1 O pz - 6 0.307990 1 O s 2 0.168822 1 O s - 16 -0.155823 2 H s 18 -0.155823 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.963851D-01 Symmetry=b2 - MO Center= 1.3D-67, -2.7D-35, 1.5D-01, r^2= 5.9D-01 + 6 -0.307990 1 O s 2 -0.168822 1 O s + 16 0.155823 2 H s 18 0.155823 3 H s + + Vector 5 Occ=2.000000D+00 E=-4.963850D-01 Symmetry=b2 + MO Center= -1.0D-68, -1.1D-35, -1.5D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646019 1 O py 8 0.504731 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.788133D-01 Symmetry=a1 - MO Center= -5.6D-17, 2.0D-35, -6.8D-01, r^2= 2.4D+00 + MO Center= 0.0D+00, -7.4D-36, 6.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.107723 1 O s 17 -0.908754 2 H s - 19 -0.908754 3 H s 9 -0.556643 1 O pz - 5 -0.283299 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.589839D-01 Symmetry=b1 - MO Center= 0.0D+00, 1.1D-36, -6.0D-01, r^2= 2.5D+00 + 6 1.107724 1 O s 17 -0.908754 2 H s + 19 -0.908754 3 H s 9 0.556643 1 O pz + 5 0.283299 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.589840D-01 Symmetry=b1 + MO Center= 1.1D-16, 6.1D-37, 6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.155962 2 H s 19 -1.155962 3 H s - 7 -0.738368 1 O px 3 -0.368881 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.408439D-01 Symmetry=b1 - MO Center= 8.3D-17, -2.0D-36, -3.4D-01, r^2= 1.8D+00 + 7 0.738369 1 O px 3 0.368881 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.408441D-01 Symmetry=b1 + MO Center= 2.2D-16, -3.2D-36, 3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.832410 2 H s 18 -0.832410 3 H s - 17 -0.819128 2 H s 19 0.819128 3 H s - 12 -0.335261 1 O dxz 7 -0.204762 1 O px - + 17 -0.819127 2 H s 19 0.819127 3 H s + 12 -0.335261 1 O dxz 7 0.204762 1 O px + Vector 9 Occ=0.000000D+00 E= 1.048712D+00 Symmetry=a1 - MO Center= 0.0D+00, -3.1D-35, -5.7D-01, r^2= 1.5D+00 + MO Center= -3.5D-17, 3.0D-36, 5.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.141050 1 O s 16 0.794930 2 H s - 18 0.794930 3 H s 17 -0.729390 2 H s - 19 -0.729390 3 H s 2 -0.596092 1 O s - 5 0.371476 1 O pz 13 -0.287951 1 O dyy - + 6 1.141048 1 O s 16 0.794931 2 H s + 18 0.794931 3 H s 17 -0.729390 2 H s + 19 -0.729390 3 H s 2 -0.596091 1 O s + 5 -0.371476 1 O pz 13 -0.287950 1 O dyy + Vector 10 Occ=0.000000D+00 E= 1.128881D+00 Symmetry=a1 - MO Center= 1.9D-17, -1.4D-35, 6.6D-01, r^2= 1.0D+00 + MO Center= -3.7D-17, 3.7D-36, -6.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.936239 1 O s 2 -0.967969 1 O s - 5 -0.710898 1 O pz 9 0.603980 1 O pz - 15 -0.364551 1 O dzz 10 -0.353957 1 O dxx + 6 1.936238 1 O s 2 -0.967969 1 O s + 5 0.710898 1 O pz 9 -0.603980 1 O pz + 15 -0.364550 1 O dzz 10 -0.353957 1 O dxx 13 -0.326133 1 O dyy 17 -0.166674 2 H s 19 -0.166674 3 H s - + Vector 11 Occ=0.000000D+00 E= 1.163824D+00 Symmetry=b2 - MO Center= 2.2D-67, 1.1D-33, 1.6D-01, r^2= 1.1D+00 + MO Center= -3.6D-68, 9.7D-35, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.039325 1 O py 4 -0.958490 1 O py - + 8 -1.039325 1 O py 4 0.958490 1 O py + Vector 12 Occ=0.000000D+00 E= 1.341233D+00 Symmetry=b1 - MO Center= -1.4D-17, 0.0D+00, 2.0D-01, r^2= 1.3D+00 + MO Center= 6.9D-17, 3.2D-50, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.440489 1 O px 3 -1.003803 1 O px - 17 -0.660123 2 H s 19 0.660123 3 H s - + 7 1.440490 1 O px 3 -1.003803 1 O px + 17 0.660124 2 H s 19 -0.660124 3 H s + Vector 13 Occ=0.000000D+00 E= 1.478684D+00 Symmetry=a1 - MO Center= -1.6D-16, -1.1D-33, -2.8D-01, r^2= 1.2D+00 + MO Center= -2.8D-16, -1.0D-34, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.779588 1 O s 9 -1.267620 1 O pz - 2 -1.150125 1 O s 5 0.605490 1 O pz - 10 -0.579402 1 O dxx 17 -0.494874 2 H s - 19 -0.494874 3 H s 16 -0.459811 2 H s - 18 -0.459811 3 H s 15 -0.424860 1 O dzz - + 6 2.779590 1 O s 9 1.267620 1 O pz + 2 -1.150126 1 O s 5 -0.605490 1 O pz + 10 -0.579403 1 O dxx 17 -0.494874 2 H s + 19 -0.494874 3 H s 16 -0.459810 2 H s + 18 -0.459810 3 H s 15 -0.424860 1 O dzz + Vector 14 Occ=0.000000D+00 E= 2.029400D+00 Symmetry=a1 - MO Center= 1.1D-18, -3.5D-35, 2.0D-01, r^2= 6.1D-01 + MO Center= -1.3D-18, -1.8D-35, -2.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.942278 1 O dzz 10 -0.764678 1 O dxx - - Vector 15 Occ=0.000000D+00 E= 2.067475D+00 Symmetry=a2 - MO Center= 4.1D-68, 1.5D-34, 1.7D-01, r^2= 6.1D-01 + 15 0.942278 1 O dzz 10 -0.764677 1 O dxx + + Vector 15 Occ=0.000000D+00 E= 2.067474D+00 Symmetry=a2 + MO Center= -1.4D-68, 1.5D-34, -1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.15552206 + x = 0.00000000 y = 0.00000000 z = -0.15552140 moments of inertia (a.u.) ------------------ - 3.516592289872 0.000000000000 0.000000000000 - 0.000000000000 8.099289230755 0.000000000000 - 0.000000000000 0.000000000000 4.582696940883 - + 3.516586294322 0.000000000000 0.000000000000 + 0.000000000000 8.099287099627 0.000000000000 + 0.000000000000 0.000000000000 4.582700805305 + Mulliken analysis of the total density -------------------------------------- @@ -4765,32 +4777,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.92 2.76 0.98 2.09 0.06 2 H 1 0.60 0.41 0.19 3 H 1 0.60 0.41 0.19 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.976658 0.000000 0.320614 - - 2 2 0 0 -3.313713 0.000000 4.547116 + 1 0 0 1 0.976657 0.000000 -0.320608 + + 2 2 0 0 -3.313710 0.000000 4.547120 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.569598 0.000000 0.000000 + 2 0 2 0 -5.569597 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.276928 0.000000 3.153481 - + 2 0 0 2 -4.276929 0.000000 3.153476 - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -4801,10 +4813,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.312383 0.000000 0.000000 0.149934 - 2 H 1.507832 0.000000 -1.089224 0.063622 0.000000 -0.074967 - 3 H -1.507832 0.000000 -1.089224 -0.063622 0.000000 -0.074967 - + 1 O 0.000000 0.000000 -0.312382 0.000000 0.000000 -0.149933 + 2 H -1.507833 0.000000 1.089224 -0.063622 0.000000 0.074967 + 3 H 1.507833 0.000000 1.089224 0.063622 0.000000 0.074967 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -4815,7 +4827,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.97763529 -5.0D-02 0.09764 0.05684 0.15534 0.32715 2.3 +@ 1 -75.97763539 -5.0D-02 0.09764 0.05684 0.15534 0.32715 4.7 Internal coordinate gradient before constraints @@ -4827,13 +4839,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 1.08939 0.09764 2*Stretch OH2 3 1 1.08939 0.09764 - 3 Bend HOH 3 1 2 94.18195 -0.01263 - + 3 Bend HOH 3 1 2 94.18203 -0.01263 + Internal coordinate gradient after constraints @@ -4843,18 +4855,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 1.08939 0.09764 2*Stretch OH2 3 1 1.08939 0.00000 - 3 Bend HOH 3 1 2 94.18195 -0.01263 - + 3 Bend HOH 3 1 2 94.18203 -0.01263 + Restricting large step in mode 2 eval= 2.3D-01 step=-4.3D-01 new=-3.0D-01 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -4863,8 +4875,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -4879,36 +4891,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 2.3s + + Forming initial guess at 4.8s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 2.3s + + Starting SCF solution at 4.8s @@ -4924,9 +4936,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -4935,176 +4947,176 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9970626985 2.27D-01 9.97D-02 0.8 - 2 -76.0008206284 1.83D-02 1.08D-02 0.8 - 3 -76.0008675213 9.08D-05 4.30D-05 0.8 + 1 -75.9970627829 2.27D-01 9.97D-02 1.3 + 2 -76.0008207077 1.83D-02 1.08D-02 1.3 + 3 -76.0008676005 9.08D-05 4.30D-05 1.3 Final RHF results ------------------ - Total SCF energy = -76.000867521264 - One-electron energy = -122.235438965456 - Two-electron energy = 37.470610833465 - Nuclear repulsion energy = 8.763960610727 + Total SCF energy = -76.000867600464 + One-electron energy = -122.235440481611 + Two-electron energy = 37.470611672587 + Nuclear repulsion energy = 8.763961208561 + + Time for solution = 0.1s - Time for solution = 0.0s - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5764 - 2 -1.3266 - 3 -0.6604 - 4 -0.5843 - 5 -0.4995 - 6 0.1974 - 7 0.2871 - 8 0.9627 - 9 1.1209 - 10 1.1490 - 11 1.1645 - 12 1.3564 - 13 1.4802 - 14 2.0074 - 15 2.0530 - + 1 -20.5764 + 2 -1.3266 + 3 -0.6604 + 4 -0.5843 + 5 -0.4995 + 6 0.1974 + 7 0.2871 + 8 0.9627 + 9 1.1209 + 10 1.1490 + 11 1.1645 + 12 1.3564 + 13 1.4802 + 14 2.0074 + 15 2.0530 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.326577D+00 Symmetry=a1 - MO Center= -2.1D-17, -2.6D-35, -5.2D-02, r^2= 5.1D-01 + MO Center= -3.8D-18, 2.8D-35, 5.2D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475689 1 O s 6 0.456359 1 O s 1 -0.210093 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.604062D-01 Symmetry=b1 - MO Center= 5.6D-17, 3.3D-37, -1.1D-01, r^2= 8.1D-01 + + Vector 3 Occ=2.000000D+00 E=-6.604064D-01 Symmetry=b1 + MO Center= 1.4D-17, -5.6D-37, 1.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.506212 1 O px 7 0.323174 1 O px - 16 0.220599 2 H s 18 -0.220599 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.842905D-01 Symmetry=a1 - MO Center= 2.8D-17, 1.5D-34, 1.4D-01, r^2= 7.4D-01 + 16 -0.220599 2 H s 18 0.220599 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.842903D-01 Symmetry=a1 + MO Center= -3.5D-18, 6.6D-37, -1.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.535183 1 O pz 9 0.383274 1 O pz - 6 0.334505 1 O s 2 0.176855 1 O s - 16 -0.153183 2 H s 18 -0.153183 3 H s - - Vector 5 Occ=2.000000D+00 E=-4.994720D-01 Symmetry=b2 - MO Center= 1.4D-67, -2.2D-35, 1.1D-01, r^2= 6.0D-01 + 6 -0.334505 1 O s 2 -0.176855 1 O s + 16 0.153183 2 H s 18 0.153183 3 H s + + Vector 5 Occ=2.000000D+00 E=-4.994719D-01 Symmetry=b2 + MO Center= -3.0D-68, -9.4D-36, -1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642612 1 O py 8 0.508242 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.974402D-01 Symmetry=a1 - MO Center= 5.6D-17, 8.7D-36, -7.4D-01, r^2= 2.4D+00 + MO Center= 0.0D+00, -9.6D-36, 7.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.273522 1 O s 17 -0.979574 2 H s - 19 -0.979574 3 H s 9 -0.555812 1 O pz - 5 -0.252147 1 O pz - - Vector 7 Occ=0.000000D+00 E= 2.871245D-01 Symmetry=b1 - MO Center= -1.1D-16, -3.1D-38, -6.5D-01, r^2= 2.5D+00 + 6 1.273523 1 O s 17 -0.979574 2 H s + 19 -0.979574 3 H s 9 0.555811 1 O pz + 5 0.252147 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.871246D-01 Symmetry=b1 + MO Center= 1.1D-16, -3.0D-38, 6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.318278 2 H s 19 -1.318278 3 H s - 7 -0.779669 1 O px 3 -0.347963 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.626698D-01 Symmetry=b1 - MO Center= -2.8D-17, 1.1D-50, -2.2D-01, r^2= 1.6D+00 + 7 0.779669 1 O px 3 0.347962 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.626701D-01 Symmetry=b1 + MO Center= -1.7D-16, -5.3D-36, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.830149 2 H s 18 -0.830149 3 H s - 17 -0.671128 2 H s 19 0.671128 3 H s - 7 -0.431733 1 O px 12 -0.324347 1 O dxz - + 17 -0.671127 2 H s 19 0.671127 3 H s + 7 0.431733 1 O px 12 -0.324348 1 O dxz + Vector 9 Occ=0.000000D+00 E= 1.120900D+00 Symmetry=a1 - MO Center= 8.0D-17, 2.0D-35, 5.4D-02, r^2= 1.8D+00 + MO Center= -5.2D-17, -1.4D-37, -5.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.058265 1 O s 2 -1.087687 1 O s - 17 -0.606255 2 H s 19 -0.606255 3 H s - 16 0.569456 2 H s 18 0.569456 3 H s - 9 0.447488 1 O pz 13 -0.444061 1 O dyy - 15 -0.325670 1 O dzz 10 -0.259535 1 O dxx - + 6 2.058261 1 O s 2 -1.087685 1 O s + 17 -0.606256 2 H s 19 -0.606256 3 H s + 16 0.569458 2 H s 18 0.569458 3 H s + 9 -0.447488 1 O pz 13 -0.444061 1 O dyy + 15 -0.325670 1 O dzz 10 -0.259533 1 O dxx + Vector 10 Occ=0.000000D+00 E= 1.149035D+00 Symmetry=a1 - MO Center= -1.5D-16, -4.3D-35, 5.3D-02, r^2= 1.2D+00 + MO Center= -1.9D-16, 1.1D-35, -5.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.836774 1 O pz 16 0.560694 2 H s - 18 0.560694 3 H s 9 -0.522175 1 O pz - 6 -0.502843 1 O s 17 -0.355793 2 H s - 19 -0.355793 3 H s 10 0.205872 1 O dxx - 2 0.192319 1 O s 15 0.162446 1 O dzz - + 5 0.836775 1 O pz 16 -0.560692 2 H s + 18 -0.560692 3 H s 9 -0.522176 1 O pz + 6 0.502851 1 O s 17 0.355791 2 H s + 19 0.355791 3 H s 10 -0.205874 1 O dxx + 2 -0.192323 1 O s 15 -0.162447 1 O dzz + Vector 11 Occ=0.000000D+00 E= 1.164488D+00 Symmetry=b2 - MO Center= 2.1D-67, 1.1D-33, 1.3D-01, r^2= 1.1D+00 + MO Center= -3.6D-68, 9.4D-35, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.037541 1 O py 4 -0.960766 1 O py - + 8 -1.037541 1 O py 4 0.960766 1 O py + Vector 12 Occ=0.000000D+00 E= 1.356355D+00 Symmetry=b1 - MO Center= 1.1D-16, -5.6D-36, 9.9D-02, r^2= 1.4D+00 + MO Center= -1.0D-16, -5.4D-36, -9.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.472815 1 O px 3 -1.020441 1 O px - 17 -0.826689 2 H s 19 0.826689 3 H s - + 17 0.826689 2 H s 19 -0.826689 3 H s + Vector 13 Occ=0.000000D+00 E= 1.480208D+00 Symmetry=a1 - MO Center= 1.1D-16, -1.1D-33, -3.1D-01, r^2= 1.3D+00 + MO Center= 4.0D-16, -1.0D-34, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.138541 1 O s 9 -1.305169 1 O pz - 2 -1.233443 1 O s 10 -0.603303 1 O dxx - 17 -0.603887 2 H s 19 -0.603887 3 H s - 5 0.524355 1 O pz 16 -0.482401 2 H s - 18 -0.482401 3 H s 15 -0.443642 1 O dzz - + 6 3.138543 1 O s 9 1.305168 1 O pz + 2 -1.233444 1 O s 10 -0.603304 1 O dxx + 17 -0.603888 2 H s 19 -0.603888 3 H s + 5 -0.524356 1 O pz 16 -0.482400 2 H s + 18 -0.482400 3 H s 15 -0.443641 1 O dzz + Vector 14 Occ=0.000000D+00 E= 2.007389D+00 Symmetry=a1 - MO Center= -8.7D-19, -3.5D-35, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.3D-18, -1.8D-35, -1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.939089 1 O dzz 10 -0.769768 1 O dxx - + 15 0.939090 1 O dzz 10 -0.769766 1 O dxx + Vector 15 Occ=0.000000D+00 E= 2.053037D+00 Symmetry=a2 - MO Center= 5.0D-68, 1.5D-34, 1.3D-01, r^2= 6.1D-01 + MO Center= -2.8D-68, 1.5D-34, -1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.10185271 + x = 0.00000000 y = 0.00000000 z = -0.10185199 moments of inertia (a.u.) ------------------ - 3.047886445914 0.000000000000 0.000000000000 - 0.000000000000 6.923085667702 0.000000000000 - 0.000000000000 0.000000000000 3.875199221788 - + 3.047880423532 0.000000000000 0.000000000000 + 0.000000000000 6.923084957126 0.000000000000 + 0.000000000000 0.000000000000 3.875204533594 + Mulliken analysis of the total density -------------------------------------- @@ -5113,27 +5125,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.84 2.00 0.91 2.83 0.95 2.07 0.08 2 H 1 0.58 0.44 0.14 3 H 1 0.58 0.44 0.14 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.963244 0.000000 -0.130862 - - 2 2 0 0 -3.414074 0.000000 3.845111 + 1 0 0 1 0.963243 0.000000 0.130868 + + 2 2 0 0 -3.414071 0.000000 3.845116 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.451050 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.188413 0.000000 2.725976 - + 2 0 0 2 -4.188414 0.000000 2.725970 - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-1.5D-02 hess=-8.4D-03 energy= -76.000868 mode=negative @@ -5142,50 +5154,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 2 -------- - - + + Geometry "geometry" -> "h2o_c2v" -------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.09653970 - 2 H 1.0000 0.67022608 0.00000000 -0.54200946 - 3 H 1.0000 -0.67022608 0.00000000 -0.54200946 - + 1 O 8.0000 0.00000000 0.00000000 -0.09653923 + 2 H 1.0000 -0.67022673 0.00000000 0.54200923 + 3 H 1.0000 0.67022673 0.00000000 0.54200923 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.5410428108 + + Effective nuclear repulsion energy (a.u.) 9.5410426128 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.5890300873 - + 0.0000000000 0.0000000000 0.5890363169 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -5194,8 +5206,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -5210,36 +5222,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 2.4s + + Forming initial guess at 5.1s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 2.4s + + Starting SCF solution at 5.1s @@ -5255,9 +5267,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -5266,177 +5278,177 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9993042017 2.66D-01 1.26D-01 0.8 - 2 -76.0034049515 1.11D-01 6.45D-02 0.8 - 3 -76.0040384839 4.67D-03 2.02D-03 0.8 - 4 -76.0040408583 1.57D-05 8.69D-06 0.8 + 1 -75.9993043110 2.66D-01 1.26D-01 1.4 + 2 -76.0034050529 1.11D-01 6.45D-02 1.4 + 3 -76.0040385847 4.67D-03 2.02D-03 1.4 + 4 -76.0040409591 1.57D-05 8.69D-06 1.4 Final RHF results ------------------ - Total SCF energy = -76.004040858315 - One-electron energy = -123.618324314520 - Two-electron energy = 38.073240645451 - Nuclear repulsion energy = 9.541042810754 + Total SCF energy = -76.004040959128 + One-electron energy = -123.618324472354 + Two-electron energy = 38.073240900428 + Nuclear repulsion energy = 9.541042612798 + + Time for solution = 0.1s - Time for solution = 0.0s - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5598 - 2 -1.3706 - 3 -0.6992 - 4 -0.6018 - 5 -0.5045 - 6 0.2131 - 7 0.3122 - 8 0.9917 - 9 1.1304 - 10 1.1648 - 11 1.2538 - 12 1.3848 - 13 1.4802 - 14 1.9823 - 15 2.0367 - + 1 -20.5598 + 2 -1.3706 + 3 -0.6992 + 4 -0.6018 + 5 -0.5045 + 6 0.2131 + 7 0.3122 + 8 0.9917 + 9 1.1304 + 10 1.1648 + 11 1.2538 + 12 1.3848 + 13 1.4802 + 14 1.9823 + 15 2.0367 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.370551D+00 Symmetry=a1 - MO Center= -3.0D-19, -1.3D-35, -1.1D-01, r^2= 4.9D-01 + MO Center= -1.5D-17, 2.7D-35, 1.1D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471825 1 O s 6 0.416889 1 O s 1 -0.207059 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.991746D-01 Symmetry=b1 - MO Center= 2.1D-17, 4.0D-37, -1.3D-01, r^2= 7.4D-01 + + Vector 3 Occ=2.000000D+00 E=-6.991749D-01 Symmetry=b1 + MO Center= -6.9D-18, -1.6D-37, 1.3D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.519799 1 O px 7 0.310779 1 O px - 16 0.228528 2 H s 18 -0.228528 3 H s - - Vector 4 Occ=2.000000D+00 E=-6.018095D-01 Symmetry=a1 - MO Center= 2.4D-17, 1.8D-34, 1.6D-01, r^2= 6.7D-01 + 16 -0.228528 2 H s 18 0.228528 3 H s + + Vector 4 Occ=2.000000D+00 E=-6.018093D-01 Symmetry=a1 + MO Center= -1.1D-17, 8.9D-37, -1.6D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.544498 1 O pz 9 0.378713 1 O pz - 6 0.358767 1 O s 2 0.184646 1 O s - + 6 -0.358767 1 O s 2 -0.184646 1 O s + Vector 5 Occ=2.000000D+00 E=-5.045438D-01 Symmetry=b2 - MO Center= 1.5D-67, -5.0D-35, 7.4D-02, r^2= 6.0D-01 + MO Center= -5.1D-68, -8.0D-36, -7.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640357 1 O py 8 0.510449 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.130928D-01 Symmetry=a1 - MO Center= 5.6D-17, -1.4D-36, -7.9D-01, r^2= 2.4D+00 + MO Center= 0.0D+00, -1.0D-35, 7.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.449015 1 O s 17 -1.050483 2 H s - 19 -1.050483 3 H s 9 -0.546267 1 O pz - 5 -0.219140 1 O pz - + 6 1.449015 1 O s 17 -1.050484 2 H s + 19 -1.050484 3 H s 9 0.546267 1 O pz + 5 0.219140 1 O pz + Vector 7 Occ=0.000000D+00 E= 3.122455D-01 Symmetry=b1 - MO Center= -4.4D-16, -1.1D-50, -7.0D-01, r^2= 2.6D+00 + MO Center= -4.4D-16, 4.4D-37, 7.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.508670 2 H s 19 1.508670 3 H s + 17 1.508669 2 H s 19 -1.508669 3 H s 7 0.818883 1 O px 3 0.323686 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.916513D-01 Symmetry=b1 - MO Center= -1.8D-16, -5.4D-37, -8.7D-02, r^2= 1.4D+00 + + Vector 8 Occ=0.000000D+00 E= 9.916516D-01 Symmetry=b1 + MO Center= 1.4D-17, 6.7D-52, 8.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.824854 2 H s 18 -0.824854 3 H s - 7 -0.711681 1 O px 17 -0.447128 2 H s - 19 0.447128 3 H s 12 -0.301930 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.130374D+00 Symmetry=a1 - MO Center= -1.6D-17, 4.1D-36, 5.5D-01, r^2= 1.2D+00 + 7 0.711682 1 O px 17 -0.447127 2 H s + 19 0.447127 3 H s 12 -0.301930 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.130375D+00 Symmetry=a1 + MO Center= -5.2D-17, 5.1D-36, -5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.784217 1 O s 2 -0.943558 1 O s - 9 0.773864 1 O pz 5 -0.648173 1 O pz - 13 -0.355512 1 O dyy 15 -0.340895 1 O dzz - 10 -0.302751 1 O dxx 17 -0.283137 2 H s - 19 -0.283137 3 H s 16 0.240534 2 H s - + 6 1.784215 1 O s 2 -0.943557 1 O s + 9 -0.773865 1 O pz 5 0.648173 1 O pz + 13 -0.355511 1 O dyy 15 -0.340894 1 O dzz + 10 -0.302750 1 O dxx 17 -0.283137 2 H s + 19 -0.283137 3 H s 16 0.240535 2 H s + Vector 10 Occ=0.000000D+00 E= 1.164779D+00 Symmetry=b2 - MO Center= 2.4D-67, 1.1D-33, 9.3D-02, r^2= 1.1D+00 + MO Center= -2.6D-68, 9.0D-35, -9.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.036433 1 O py 4 -0.962230 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.253837D+00 Symmetry=a1 - MO Center= -4.5D-17, -2.4D-35, -4.4D-01, r^2= 1.0D+00 + 8 -1.036433 1 O py 4 0.962230 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.253836D+00 Symmetry=a1 + MO Center= -3.8D-17, 8.1D-36, 4.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.877954 1 O s 16 0.747652 2 H s - 18 0.747652 3 H s 5 0.667263 1 O pz - 17 -0.614372 2 H s 19 -0.614372 3 H s - 2 -0.564841 1 O s 13 -0.312886 1 O dyy - 9 -0.250229 1 O pz - + 6 0.877948 1 O s 16 0.747653 2 H s + 18 0.747653 3 H s 5 -0.667262 1 O pz + 17 -0.614371 2 H s 19 -0.614371 3 H s + 2 -0.564839 1 O s 13 -0.312885 1 O dyy + 9 0.250228 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.384766D+00 Symmetry=b1 - MO Center= 1.9D-16, -4.3D-50, -1.7D-02, r^2= 1.4D+00 + MO Center= -2.1D-16, 4.3D-50, 1.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.472998 1 O px 3 -1.035617 1 O px - 17 -1.003692 2 H s 19 1.003692 3 H s - 16 0.163093 2 H s 18 -0.163093 3 H s - + 17 1.003692 2 H s 19 -1.003692 3 H s + 16 -0.163093 2 H s 18 0.163093 3 H s + Vector 13 Occ=0.000000D+00 E= 1.480249D+00 Symmetry=a1 - MO Center= 6.9D-17, -1.1D-33, -3.3D-01, r^2= 1.3D+00 + MO Center= 2.2D-16, -9.9D-35, 3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.505853 1 O s 9 -1.321798 1 O pz - 2 -1.297838 1 O s 17 -0.710104 2 H s - 19 -0.710104 3 H s 10 -0.618010 1 O dxx - 16 -0.527268 2 H s 18 -0.527268 3 H s - 15 -0.454002 1 O dzz 5 0.404275 1 O pz - + 6 3.505856 1 O s 9 1.321796 1 O pz + 2 -1.297840 1 O s 17 -0.710105 2 H s + 19 -0.710105 3 H s 10 -0.618011 1 O dxx + 16 -0.527266 2 H s 18 -0.527266 3 H s + 15 -0.454001 1 O dzz 5 -0.404275 1 O pz + Vector 14 Occ=0.000000D+00 E= 1.982342D+00 Symmetry=a1 - MO Center= 1.7D-18, -3.5D-35, 1.4D-01, r^2= 6.1D-01 + MO Center= -3.5D-18, -1.7D-35, -1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.935017 1 O dzz 10 -0.775654 1 O dxx - + 15 0.935018 1 O dzz 10 -0.775652 1 O dxx + Vector 15 Occ=0.000000D+00 E= 2.036695D+00 Symmetry=a2 - MO Center= 7.0D-68, 1.3D-34, 9.7D-02, r^2= 6.1D-01 + MO Center= -4.9D-68, 1.3D-34, -9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.04738778 + x = 0.00000000 y = 0.00000000 z = -0.04738704 moments of inertia (a.u.) ------------------ - 2.606489969203 0.000000000000 0.000000000000 - 0.000000000000 5.839860218977 0.000000000000 - 0.000000000000 0.000000000000 3.233370249774 - + 2.606484202228 0.000000000000 0.000000000000 + 0.000000000000 5.839860698392 0.000000000000 + 0.000000000000 0.000000000000 3.233376496164 + Mulliken analysis of the total density -------------------------------------- @@ -5445,32 +5457,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.85 2.00 0.91 2.91 0.91 2.03 0.09 2 H 1 0.58 0.48 0.10 3 H 1 0.58 0.48 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.940192 0.000000 -0.589030 - - 2 2 0 0 -3.501722 0.000000 3.208266 + 1 0 0 1 0.940191 0.000000 0.589036 + + 2 2 0 0 -3.501719 0.000000 3.208272 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.325982 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.092921 0.000000 2.364430 - + 2 0 0 2 -4.092922 0.000000 2.364425 - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -5481,10 +5493,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.182434 0.000000 0.000000 -0.005875 - 2 H 1.266544 0.000000 -1.024249 -0.044407 0.000000 0.002937 - 3 H -1.266544 0.000000 -1.024249 0.044407 0.000000 0.002937 - + 1 O 0.000000 0.000000 -0.182433 0.000000 0.000000 0.005875 + 2 H -1.266545 0.000000 1.024249 0.044407 0.000000 -0.002937 + 3 H 1.266545 0.000000 1.024249 -0.044407 0.000000 -0.002937 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -5495,7 +5507,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.00404086 -2.6D-02 0.03418 0.02493 0.12551 0.24129 2.5 +@ 2 -76.00404096 -2.6D-02 0.03418 0.02493 0.12551 0.24129 5.4 Internal coordinate gradient before constraints @@ -5507,13 +5519,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.92571 -0.03418 2*Stretch OH2 3 1 0.92571 -0.03418 - 3 Bend HOH 3 1 2 92.77297 -0.02639 - + 3 Bend HOH 3 1 2 92.77309 -0.02639 + Internal coordinate gradient after constraints @@ -5523,19 +5535,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.92571 -0.03418 2*Stretch OH2 3 1 0.92571 0.00000 - 3 Bend HOH 3 1 2 92.77297 -0.02639 - + 3 Bend HOH 3 1 2 92.77309 -0.02639 + Restricting large step in mode 1 eval= 7.2D-02 step= 3.2D-01 new= 3.0D-01 Restricting overall step due to large component. alpha= 0.98 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -5544,8 +5556,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -5560,36 +5572,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 2.5s + + Forming initial guess at 5.4s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 2.5s + + Starting SCF solution at 5.4s @@ -5605,9 +5617,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -5616,176 +5628,176 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0091842177 1.32D-01 5.65D-02 0.9 - 2 -76.0102029549 5.66D-03 2.61D-03 0.9 - 3 -76.0102049645 1.12D-05 4.56D-06 0.9 + 1 -76.0091842450 1.32D-01 5.65D-02 1.5 + 2 -76.0102029797 5.66D-03 2.61D-03 1.5 + 3 -76.0102049892 1.12D-05 4.56D-06 1.6 Final RHF results ------------------ - Total SCF energy = -76.010204964469 - One-electron energy = -123.344570060218 - Two-electron energy = 37.969894904698 - Nuclear repulsion energy = 9.364470191051 + Total SCF energy = -76.010204989241 + One-electron energy = -123.344571250051 + Two-electron energy = 37.969895643916 + Nuclear repulsion energy = 9.364470616894 + + Time for solution = 0.1s - Time for solution = 0.0s - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5585 - 2 -1.3531 - 3 -0.7110 - 4 -0.5796 - 5 -0.5002 - 6 0.2137 - 7 0.3085 - 8 1.0181 - 9 1.1350 - 10 1.1670 - 11 1.2021 - 12 1.3847 - 13 1.4449 - 14 2.0081 - 15 2.0320 - + 1 -20.5585 + 2 -1.3531 + 3 -0.7110 + 4 -0.5796 + 5 -0.5002 + 6 0.2137 + 7 0.3085 + 8 1.0181 + 9 1.1350 + 10 1.1670 + 11 1.2021 + 12 1.3847 + 13 1.4449 + 14 2.0081 + 15 2.0319 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.353070D+00 Symmetry=a1 - MO Center= -4.3D-19, -4.5D-36, -1.2D-01, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.353069D+00 Symmetry=a1 + MO Center= -2.3D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474835 1 O s 6 0.430225 1 O s 1 -0.208897 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.110041D-01 Symmetry=b1 - MO Center= 1.4D-17, 1.6D-36, -1.5D-01, r^2= 7.6D-01 + + Vector 3 Occ=2.000000D+00 E=-7.110044D-01 Symmetry=b1 + MO Center= 2.1D-17, 1.1D-36, 1.5D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511869 1 O px 7 0.305331 1 O px - 16 0.231604 2 H s 18 -0.231604 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.796435D-01 Symmetry=a1 - MO Center= 3.0D-17, 1.6D-34, 1.3D-01, r^2= 6.8D-01 + 16 -0.231604 2 H s 18 0.231604 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.796433D-01 Symmetry=a1 + MO Center= -9.5D-18, 2.1D-50, -1.3D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.554227 1 O pz 9 0.397643 1 O pz - 6 0.334677 1 O s 2 0.169606 1 O s - + 6 -0.334677 1 O s 2 -0.169606 1 O s + Vector 5 Occ=2.000000D+00 E=-5.001537D-01 Symmetry=b2 - MO Center= 1.4D-67, -4.9D-35, 4.5D-02, r^2= 6.0D-01 + MO Center= -3.7D-68, -8.4D-36, -4.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639610 1 O py 8 0.511408 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.136642D-01 Symmetry=a1 - MO Center= 2.2D-16, -5.3D-36, -7.3D-01, r^2= 2.5D+00 + MO Center= 1.1D-16, -1.0D-35, 7.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.445321 1 O s 17 -1.053198 2 H s - 19 -1.053198 3 H s 9 -0.515951 1 O pz - 5 -0.213808 1 O pz - + 6 1.445321 1 O s 17 -1.053199 2 H s + 19 -1.053199 3 H s 9 0.515951 1 O pz + 5 0.213808 1 O pz + Vector 7 Occ=0.000000D+00 E= 3.084523D-01 Symmetry=b1 - MO Center= -3.3D-16, -5.8D-38, -6.9D-01, r^2= 2.7D+00 + MO Center= -3.3D-16, 3.9D-37, 6.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.437623 2 H s 19 1.437623 3 H s + 17 1.437622 2 H s 19 -1.437622 3 H s 7 0.834712 1 O px 3 0.325203 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.018125D+00 Symmetry=b1 - MO Center= 6.9D-17, -2.7D-51, -8.2D-02, r^2= 1.4D+00 + + Vector 8 Occ=0.000000D+00 E= 1.018126D+00 Symmetry=b1 + MO Center= 2.8D-17, 6.7D-52, 8.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.834461 2 H s 18 -0.834461 3 H s - 7 -0.716817 1 O px 17 -0.423615 2 H s - 19 0.423615 3 H s 12 -0.330227 1 O dxz - + 7 0.716818 1 O px 17 -0.423614 2 H s + 19 0.423614 3 H s 12 -0.330227 1 O dxz + Vector 9 Occ=0.000000D+00 E= 1.135035D+00 Symmetry=a1 - MO Center= 1.9D-17, 2.5D-36, 4.0D-01, r^2= 1.3D+00 + MO Center= -3.8D-17, 7.3D-38, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.706924 1 O s 2 -0.926520 1 O s - 9 0.786404 1 O pz 5 -0.594547 1 O pz - 13 -0.365536 1 O dyy 16 0.360020 2 H s - 18 0.360020 3 H s 17 -0.354989 2 H s - 19 -0.354989 3 H s 15 -0.331311 1 O dzz - + 6 1.706921 1 O s 2 -0.926519 1 O s + 9 -0.786405 1 O pz 5 0.594546 1 O pz + 13 -0.365536 1 O dyy 16 0.360023 2 H s + 18 0.360023 3 H s 17 -0.354990 2 H s + 19 -0.354990 3 H s 15 -0.331311 1 O dzz + Vector 10 Occ=0.000000D+00 E= 1.167007D+00 Symmetry=b2 - MO Center= 2.5D-67, 1.2D-33, 6.2D-02, r^2= 1.1D+00 + MO Center= -2.7D-68, 9.4D-35, -6.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.036053 1 O py 4 -0.962739 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.202114D+00 Symmetry=a1 - MO Center= -1.2D-16, -8.5D-35, -3.4D-01, r^2= 1.1D+00 + 8 -1.036053 1 O py 4 0.962740 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.202113D+00 Symmetry=a1 + MO Center= 6.9D-17, 1.5D-35, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.772098 2 H s 18 0.772098 3 H s - 5 0.657012 1 O pz 17 -0.481576 2 H s - 19 -0.481576 3 H s 2 -0.216679 1 O s - 9 -0.198999 1 O pz 13 -0.189209 1 O dyy - 10 0.169010 1 O dxx - + 5 -0.657013 1 O pz 17 -0.481574 2 H s + 19 -0.481574 3 H s 2 -0.216674 1 O s + 9 0.198999 1 O pz 13 -0.189207 1 O dyy + 10 0.169012 1 O dxx + Vector 12 Occ=0.000000D+00 E= 1.384746D+00 Symmetry=b1 - MO Center= -2.1D-17, 1.2D-37, -1.9D-02, r^2= 1.4D+00 + MO Center= 1.4D-17, 0.0D+00, 1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.518851 1 O px 3 -1.039649 1 O px - 17 -0.953928 2 H s 19 0.953928 3 H s - + 17 0.953928 2 H s 19 -0.953928 3 H s + Vector 13 Occ=0.000000D+00 E= 1.444857D+00 Symmetry=a1 - MO Center= 2.5D-16, -1.0D-33, -4.3D-01, r^2= 1.3D+00 + MO Center= 6.2D-16, -8.0D-35, 4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.622970 1 O s 2 -1.411561 1 O s - 9 -1.210756 1 O pz 17 -0.788930 2 H s - 19 -0.788930 3 H s 10 -0.648218 1 O dxx - 5 0.480217 1 O pz 15 -0.409405 1 O dzz - 16 -0.366412 2 H s 18 -0.366412 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.008055D+00 Symmetry=a1 - MO Center= -3.9D-18, -8.0D-35, 1.1D-01, r^2= 6.2D-01 + 6 3.622973 1 O s 2 -1.411563 1 O s + 9 1.210754 1 O pz 17 -0.788931 2 H s + 19 -0.788931 3 H s 10 -0.648218 1 O dxx + 5 -0.480217 1 O pz 15 -0.409405 1 O dzz + 16 -0.366410 2 H s 18 -0.366410 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.008056D+00 Symmetry=a1 + MO Center= -4.3D-18, -3.7D-35, -1.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.999929 1 O dzz 10 -0.622170 1 O dxx - 13 -0.318472 1 O dyy 6 -0.227209 1 O s - + 15 0.999929 1 O dzz 10 -0.622168 1 O dxx + 13 -0.318474 1 O dyy 6 -0.227210 1 O s + Vector 15 Occ=0.000000D+00 E= 2.031950D+00 Symmetry=a2 - MO Center= 6.3D-68, 1.5D-34, 6.6D-02, r^2= 6.1D-01 + MO Center= -4.2D-68, 1.5D-34, -6.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.00064147 + x = 0.00000000 y = 0.00000000 z = 0.00064231 moments of inertia (a.u.) ------------------ - 2.245883395190 0.000000000000 0.000000000000 - 0.000000000000 6.084389232297 0.000000000000 - 0.000000000000 0.000000000000 3.838505837107 - + 2.245877317983 0.000000000000 0.000000000000 + 0.000000000000 6.084389005140 0.000000000000 + 0.000000000000 0.000000000000 3.838511687156 + Mulliken analysis of the total density -------------------------------------- @@ -5794,27 +5806,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.86 2.00 0.91 2.91 0.91 2.05 0.08 2 H 1 0.57 0.47 0.10 3 H 1 0.57 0.47 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.887387 0.000000 -0.993060 - - 2 2 0 0 -3.184085 0.000000 3.808703 + 1 0 0 1 0.887387 0.000000 0.993067 + + 2 2 0 0 -3.184082 0.000000 3.808709 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.347057 0.000000 0.000000 + 2 0 2 0 -5.347056 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.211366 0.000000 2.106033 - + 2 0 0 2 -4.211367 0.000000 2.106029 - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 0.98 grad=-9.1D-03 hess= 2.8D-03 energy= -76.010205 mode=downhill @@ -5823,50 +5835,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 3 -------- - - + + Geometry "geometry" -> "h2o_c2v" -------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.04457905 - 2 H 1.0000 0.76693519 0.00000000 -0.51602913 - 3 H 1.0000 -0.76693519 0.00000000 -0.51602913 - + 1 O 8.0000 0.00000000 0.00000000 -0.04457889 + 2 H 1.0000 -0.76693501 0.00000000 0.51602906 + 3 H 1.0000 0.76693501 0.00000000 0.51602906 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.2575962863 + + Effective nuclear repulsion energy (a.u.) 9.2575990456 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.2763698807 - + 0.0000000000 0.0000000000 1.2763719493 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -5875,8 +5887,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -5891,36 +5903,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 2.6s + + Forming initial guess at 5.7s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 2.6s + + Starting SCF solution at 5.7s @@ -5936,9 +5948,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -5947,176 +5959,176 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0102115698 8.11D-02 3.53D-02 0.9 - 2 -76.0105839579 4.06D-03 2.18D-03 0.9 - 3 -76.0105851203 9.12D-06 3.32D-06 0.9 + 1 -76.0102115872 8.11D-02 3.53D-02 1.6 + 2 -76.0105839610 4.06D-03 2.18D-03 1.6 + 3 -76.0105851235 9.12D-06 3.32D-06 1.6 Final RHF results ------------------ - Total SCF energy = -76.010585120347 - One-electron energy = -123.177106097624 - Two-electron energy = 37.908924690955 - Nuclear repulsion energy = 9.257596286322 + Total SCF energy = -76.010585123468 + One-electron energy = -123.177111004406 + Two-electron energy = 37.908926835319 + Nuclear repulsion energy = 9.257599045619 + + Time for solution = 0.1s - Time for solution = 0.0s - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5571 - 2 -1.3428 - 3 -0.7167 - 4 -0.5658 - 5 -0.4971 - 6 0.2127 - 7 0.3063 - 8 1.0412 - 9 1.1291 - 10 1.1686 - 11 1.1687 - 12 1.3861 - 13 1.4237 - 14 2.0278 - 15 2.0295 - + 1 -20.5571 + 2 -1.3428 + 3 -0.7167 + 4 -0.5658 + 5 -0.4971 + 6 0.2127 + 7 0.3063 + 8 1.0412 + 9 1.1291 + 10 1.1686 + 11 1.1687 + 12 1.3861 + 13 1.4237 + 14 2.0278 + 15 2.0295 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.342833D+00 Symmetry=a1 - MO Center= -4.3D-19, 6.8D-37, -1.2D-01, r^2= 5.0D-01 + MO Center= -1.8D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476201 1 O s 6 0.437569 1 O s 1 -0.209847 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.167353D-01 Symmetry=b1 - MO Center= 4.2D-17, 2.5D-36, -1.7D-01, r^2= 7.7D-01 + + Vector 3 Occ=2.000000D+00 E=-7.167354D-01 Symmetry=b1 + MO Center= 6.9D-18, 1.9D-36, 1.7D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507485 1 O px 7 0.302857 1 O px - 16 0.233042 2 H s 18 -0.233042 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.658145D-01 Symmetry=a1 - MO Center= 2.5D-17, 1.5D-34, 1.1D-01, r^2= 6.8D-01 + 16 -0.233042 2 H s 18 0.233042 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.658146D-01 Symmetry=a1 + MO Center= 3.5D-18, -2.3D-37, -1.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.560019 1 O pz 9 0.409090 1 O pz - 6 0.320261 1 O s 2 0.160164 1 O s - + 6 -0.320261 1 O s 2 -0.160164 1 O s + Vector 5 Occ=2.000000D+00 E=-4.971112D-01 Symmetry=b2 - MO Center= 1.3D-67, -4.8D-35, 2.5D-02, r^2= 6.0D-01 + MO Center= -2.8D-68, -8.5D-36, -2.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639013 1 O py 8 0.512139 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.127277D-01 Symmetry=a1 - MO Center= -2.2D-16, 3.6D-37, -6.9D-01, r^2= 2.6D+00 + + Vector 6 Occ=0.000000D+00 E= 2.127278D-01 Symmetry=a1 + MO Center= 0.0D+00, -9.8D-36, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.439231 1 O s 17 -1.051268 2 H s - 19 -1.051268 3 H s 9 -0.493805 1 O pz - 5 -0.210057 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.063203D-01 Symmetry=b1 - MO Center= -2.2D-16, -3.5D-38, -6.8D-01, r^2= 2.8D+00 + 6 1.439232 1 O s 17 -1.051268 2 H s + 19 -1.051268 3 H s 9 0.493805 1 O pz + 5 0.210057 1 O pz + + Vector 7 Occ=0.000000D+00 E= 3.063204D-01 Symmetry=b1 + MO Center= 2.2D-16, 5.3D-51, 6.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.403108 2 H s 19 -1.403108 3 H s - 7 -0.845080 1 O px 3 -0.325402 1 O px - + 17 1.403109 2 H s 19 -1.403109 3 H s + 7 0.845080 1 O px 3 0.325402 1 O px + Vector 8 Occ=0.000000D+00 E= 1.041236D+00 Symmetry=b1 - MO Center= 1.4D-17, 2.3D-36, -8.5D-02, r^2= 1.4D+00 + MO Center= 8.3D-17, -1.3D-51, 8.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.842579 2 H s 18 -0.842579 3 H s - 7 -0.707655 1 O px 17 -0.415709 2 H s - 19 0.415709 3 H s 12 -0.353566 1 O dxz - + 7 0.707657 1 O px 17 -0.415708 2 H s + 19 0.415708 3 H s 12 -0.353566 1 O dxz + Vector 9 Occ=0.000000D+00 E= 1.129130D+00 Symmetry=a1 - MO Center= 2.5D-17, -7.7D-36, -3.1D-02, r^2= 1.6D+00 + MO Center= 1.7D-18, 4.6D-38, 3.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.385349 1 O s 2 -0.830034 1 O s - 9 0.696722 1 O pz 16 0.651159 2 H s - 18 0.651159 3 H s 17 -0.491731 2 H s - 19 -0.491731 3 H s 13 -0.368588 1 O dyy - 5 -0.334898 1 O pz 15 -0.291066 1 O dzz - + 6 1.385350 1 O s 2 -0.830035 1 O s + 9 -0.696725 1 O pz 16 0.651157 2 H s + 18 0.651157 3 H s 17 -0.491730 2 H s + 19 -0.491730 3 H s 13 -0.368588 1 O dyy + 5 0.334901 1 O pz 15 -0.291067 1 O dzz + Vector 10 Occ=0.000000D+00 E= 1.168576D+00 Symmetry=a1 - MO Center= -2.0D-17, -4.1D-35, 6.1D-02, r^2= 1.1D+00 + MO Center= 8.3D-17, 2.1D-35, -6.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.797726 1 O pz 6 -0.795805 1 O s - 16 0.579053 2 H s 18 0.579053 3 H s - 9 -0.446512 1 O pz 10 0.295327 1 O dxx - 2 0.265067 1 O s 17 -0.257655 2 H s - 19 -0.257655 3 H s - + 5 0.797725 1 O pz 6 0.795800 1 O s + 16 -0.579055 2 H s 18 -0.579055 3 H s + 9 -0.446509 1 O pz 10 -0.295326 1 O dxx + 2 -0.265063 1 O s 17 0.257657 2 H s + 19 0.257657 3 H s + Vector 11 Occ=0.000000D+00 E= 1.168669D+00 Symmetry=b2 - MO Center= 3.0D-67, 1.1D-33, 4.1D-02, r^2= 1.1D+00 + MO Center= -2.4D-68, 9.2D-35, -4.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.035749 1 O py 4 -0.963142 1 O py - - Vector 12 Occ=0.000000D+00 E= 1.386077D+00 Symmetry=b1 - MO Center= -2.1D-17, 2.1D-50, -1.6D-02, r^2= 1.4D+00 + 8 -1.035749 1 O py 4 0.963142 1 O py + + Vector 12 Occ=0.000000D+00 E= 1.386078D+00 Symmetry=b1 + MO Center= -4.0D-16, 1.9D-36, 1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.555043 1 O px 3 -1.040738 1 O px - 17 -0.926630 2 H s 19 0.926630 3 H s - + 17 0.926631 2 H s 19 -0.926631 3 H s + Vector 13 Occ=0.000000D+00 E= 1.423686D+00 Symmetry=a1 - MO Center= 2.8D-17, -1.0D-33, -4.7D-01, r^2= 1.4D+00 + MO Center= -3.7D-16, -7.4D-35, 4.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.647499 1 O s 2 -1.460966 1 O s - 9 -1.125607 1 O pz 17 -0.826200 2 H s + 6 3.647500 1 O s 2 -1.460967 1 O s + 9 1.125607 1 O pz 17 -0.826200 2 H s 19 -0.826200 3 H s 10 -0.639055 1 O dxx - 5 0.508935 1 O pz 15 -0.402788 1 O dzz + 5 -0.508935 1 O pz 15 -0.402788 1 O dzz 13 -0.314495 1 O dyy 16 -0.264122 2 H s - + Vector 14 Occ=0.000000D+00 E= 2.027767D+00 Symmetry=a1 - MO Center= -4.3D-19, -9.7D-35, 9.1D-02, r^2= 6.2D-01 + MO Center= -6.5D-19, -4.4D-35, -9.1D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.015022 1 O dzz 10 -0.530158 1 O dxx - 13 -0.422714 1 O dyy 6 -0.233022 1 O s - + 13 -0.422715 1 O dyy 6 -0.233022 1 O s + Vector 15 Occ=0.000000D+00 E= 2.029503D+00 Symmetry=a2 - MO Center= 6.1D-68, 1.7D-34, 4.5D-02, r^2= 6.1D-01 + MO Center= -4.0D-68, 1.7D-34, -4.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.03432000 + x = 0.00000000 y = 0.00000000 z = 0.03432024 moments of inertia (a.u.) ------------------ - 2.009029161978 0.000000000000 0.000000000000 - 0.000000000000 6.242827108717 0.000000000000 - 0.000000000000 0.000000000000 4.233797946738 - + 2.009027480767 0.000000000000 0.000000000000 + 0.000000000000 6.242823417688 0.000000000000 + 0.000000000000 0.000000000000 4.233795936921 + Mulliken analysis of the total density -------------------------------------- @@ -6125,32 +6137,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 2 H 1 0.56 0.47 0.10 3 H 1 0.56 0.47 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.850863 0.000000 -1.276370 - - 2 2 0 0 -2.974835 0.000000 4.200926 + 1 0 0 1 0.850863 0.000000 1.276372 + + 2 2 0 0 -2.974835 0.000000 4.200924 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -5.361327 0.000000 0.000000 + 2 0 2 0 -5.361326 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.288063 0.000000 1.958623 - + 2 0 0 2 -4.288063 0.000000 1.958622 - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -6161,10 +6173,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.084242 0.000000 0.000000 -0.001834 - 2 H 1.449297 0.000000 -0.975154 0.005720 0.000000 0.000917 - 3 H -1.449297 0.000000 -0.975154 -0.005720 0.000000 0.000917 - + 1 O 0.000000 0.000000 -0.084242 0.000000 0.000000 0.001834 + 2 H -1.449297 0.000000 0.975154 -0.005720 0.000000 -0.000917 + 3 H 1.449297 0.000000 0.975154 0.005720 0.000000 -0.000917 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -6175,7 +6187,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.01058512 -6.5D-03 0.00408 0.00326 0.09473 0.18121 2.7 +@ 3 -76.01058512 -6.5D-03 0.00408 0.00326 0.09473 0.18121 6.0 Internal coordinate gradient before constraints @@ -6187,13 +6199,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94998 0.00408 2*Stretch OH2 3 1 0.94998 0.00408 - 3 Bend HOH 3 1 2 107.66848 0.00391 - + 3 Bend HOH 3 1 2 107.66849 0.00391 + Internal coordinate gradient after constraints @@ -6203,17 +6215,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94998 0.00408 2*Stretch OH2 3 1 0.94998 0.00000 - 3 Bend HOH 3 1 2 107.66848 0.00391 - + 3 Bend HOH 3 1 2 107.66849 0.00391 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -6222,8 +6234,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -6238,36 +6250,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 2.7s + + Forming initial guess at 6.0s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 2.7s + + Starting SCF solution at 6.0s @@ -6283,9 +6295,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -6294,175 +6306,175 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0107003179 2.49D-02 1.09D-02 1.0 - 2 -76.0107388299 2.16D-04 1.41D-04 1.0 - 3 -76.0107388368 3.86D-06 1.66D-06 1.0 + 1 -76.0107003180 2.49D-02 1.09D-02 1.7 + 2 -76.0107388307 2.16D-04 1.41D-04 1.7 + 3 -76.0107388376 3.86D-06 1.66D-06 1.7 Final RHF results ------------------ - Total SCF energy = -76.010738836831 - One-electron energy = -123.195691286650 - Two-electron energy = 37.912881323229 - Nuclear repulsion energy = 9.272071126590 + Total SCF energy = -76.010738837586 + One-electron energy = -123.195692814599 + Two-electron energy = 37.912881972542 + Nuclear repulsion energy = 9.272072004471 + + Time for solution = 0.1s - Time for solution = 0.0s - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5581 - 2 -1.3451 - 3 -0.7137 - 4 -0.5701 - 5 -0.4980 - 6 0.2127 - 7 0.3065 - 8 1.0320 - 9 1.1328 - 10 1.1681 - 11 1.1759 - 12 1.3847 - 13 1.4303 - 14 2.0216 - 15 2.0308 - + 1 -20.5581 + 2 -1.3451 + 3 -0.7137 + 4 -0.5701 + 5 -0.4980 + 6 0.2127 + 7 0.3065 + 8 1.0320 + 9 1.1328 + 10 1.1681 + 11 1.1759 + 12 1.3847 + 13 1.4303 + 14 2.0216 + 15 2.0308 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.345081D+00 Symmetry=a1 - MO Center= -4.9D-19, -7.8D-37, -1.2D-01, r^2= 5.0D-01 + MO Center= -1.9D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475842 1 O s 6 0.436166 1 O s 1 -0.209599 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.137389D-01 Symmetry=b1 - MO Center= 1.4D-17, 2.1D-36, -1.6D-01, r^2= 7.7D-01 + + Vector 3 Occ=2.000000D+00 E=-7.137390D-01 Symmetry=b1 + MO Center= 4.2D-17, 1.6D-36, 1.6D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508525 1 O px 7 0.304045 1 O px - 16 0.232359 2 H s 18 -0.232359 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.700635D-01 Symmetry=a1 - MO Center= 3.2D-17, 1.5D-34, 1.2D-01, r^2= 6.8D-01 + 16 -0.232359 2 H s 18 0.232359 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.700636D-01 Symmetry=a1 + MO Center= 1.7D-18, -1.6D-37, -1.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557829 1 O pz 9 0.405301 1 O pz - 6 0.324656 1 O s 2 0.163231 1 O s - + 6 -0.324656 1 O s 2 -0.163231 1 O s + Vector 5 Occ=2.000000D+00 E=-4.980040D-01 Symmetry=b2 - MO Center= 1.3D-67, -4.8D-35, 3.3D-02, r^2= 6.0D-01 + MO Center= -3.0D-68, -8.5D-36, -3.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639271 1 O py 8 0.511837 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.127034D-01 Symmetry=a1 - MO Center= 0.0D+00, 5.6D-37, -7.1D-01, r^2= 2.6D+00 + MO Center= -1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.436705 1 O s 17 -1.050240 2 H s - 19 -1.050240 3 H s 9 -0.501919 1 O pz - 5 -0.212248 1 O pz - + 19 -1.050240 3 H s 9 0.501919 1 O pz + 5 0.212248 1 O pz + Vector 7 Occ=0.000000D+00 E= 3.064550D-01 Symmetry=b1 - MO Center= 0.0D+00, 0.0D+00, -6.8D-01, r^2= 2.7D+00 + MO Center= -4.4D-16, -8.4D-39, 6.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.409356 2 H s 19 -1.409356 3 H s - 7 -0.840561 1 O px 3 -0.326095 1 O px - + 17 1.409357 2 H s 19 -1.409357 3 H s + 7 0.840561 1 O px 3 0.326095 1 O px + Vector 8 Occ=0.000000D+00 E= 1.031966D+00 Symmetry=b1 - MO Center= 0.0D+00, 2.7D-51, -8.7D-02, r^2= 1.4D+00 + MO Center= -2.8D-17, -6.7D-52, 8.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.839861 2 H s 18 -0.839861 3 H s - 7 -0.702804 1 O px 17 -0.424888 2 H s + 7 0.702805 1 O px 17 -0.424888 2 H s 19 0.424888 3 H s 12 -0.345817 1 O dxz - + Vector 9 Occ=0.000000D+00 E= 1.132782D+00 Symmetry=a1 - MO Center= 1.7D-17, -8.7D-36, 1.6D-01, r^2= 1.5D+00 + MO Center= -1.4D-17, -2.0D-38, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.568597 1 O s 2 -0.894722 1 O s - 9 0.744248 1 O pz 16 0.540554 2 H s - 18 0.540554 3 H s 5 -0.449238 1 O pz - 17 -0.449651 2 H s 19 -0.449651 3 H s + 9 -0.744249 1 O pz 16 0.540553 2 H s + 18 0.540553 3 H s 5 0.449239 1 O pz + 17 -0.449650 2 H s 19 -0.449650 3 H s 13 -0.377430 1 O dyy 15 -0.314557 1 O dzz - + Vector 10 Occ=0.000000D+00 E= 1.168096D+00 Symmetry=b2 - MO Center= 3.0D-67, 1.1D-33, 4.9D-02, r^2= 1.1D+00 + MO Center= -2.5D-68, 9.2D-35, -4.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.035879 1 O py 4 -0.962970 1 O py - + 8 -1.035879 1 O py 4 0.962970 1 O py + Vector 11 Occ=0.000000D+00 E= 1.175937D+00 Symmetry=a1 - MO Center= -1.9D-16, -3.5D-35, -1.2D-01, r^2= 1.1D+00 + MO Center= 8.5D-17, 2.0D-35, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.745099 1 O pz 16 0.676784 2 H s - 18 0.676784 3 H s 6 -0.473296 1 O s - 17 -0.352554 2 H s 19 -0.352554 3 H s - 9 -0.339491 1 O pz 10 0.256994 1 O dxx - + 5 0.745099 1 O pz 16 -0.676784 2 H s + 18 -0.676784 3 H s 6 0.473294 1 O s + 17 0.352555 2 H s 19 0.352555 3 H s + 9 -0.339490 1 O pz 10 -0.256994 1 O dxx + Vector 12 Occ=0.000000D+00 E= 1.384713D+00 Symmetry=b1 - MO Center= 1.2D-16, -4.3D-50, -1.4D-02, r^2= 1.4D+00 + MO Center= -2.0D-16, -1.9D-38, 1.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.542649 1 O px 3 -1.040020 1 O px - 17 -0.930971 2 H s 19 0.930971 3 H s - + 17 0.930971 2 H s 19 -0.930971 3 H s + Vector 13 Occ=0.000000D+00 E= 1.430341D+00 Symmetry=a1 - MO Center= -3.3D-16, -1.0D-33, -4.6D-01, r^2= 1.4D+00 + MO Center= 1.4D-16, -7.5D-35, 4.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.631652 1 O s 2 -1.443174 1 O s - 9 -1.155468 1 O pz 17 -0.811071 2 H s + 9 1.155469 1 O pz 17 -0.811071 2 H s 19 -0.811071 3 H s 10 -0.643408 1 O dxx - 5 0.503197 1 O pz 15 -0.403169 1 O dzz + 5 -0.503197 1 O pz 15 -0.403169 1 O dzz 16 -0.298263 2 H s 18 -0.298263 3 H s - + Vector 14 Occ=0.000000D+00 E= 2.021602D+00 Symmetry=a1 - MO Center= -8.2D-18, -9.2D-35, 1.0D-01, r^2= 6.2D-01 + MO Center= 8.7D-19, -4.2D-35, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011750 1 O dzz 10 -0.560809 1 O dxx 13 -0.388838 1 O dyy 6 -0.233406 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.030810D+00 Symmetry=a2 - MO Center= 6.2D-68, 1.6D-34, 5.3D-02, r^2= 6.1D-01 + MO Center= -4.0D-68, 1.6D-34, -5.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.02130485 + x = 0.00000000 y = 0.00000000 z = 0.02130486 moments of inertia (a.u.) ------------------ - 2.098997763383 0.000000000000 0.000000000000 - 0.000000000000 6.217408564406 0.000000000000 - 0.000000000000 0.000000000000 4.118410801022 - + 2.098997682260 0.000000000000 0.000000000000 + 0.000000000000 6.217407367912 0.000000000000 + 0.000000000000 0.000000000000 4.118409685652 + Mulliken analysis of the total density -------------------------------------- @@ -6471,27 +6483,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 2 H 1 0.57 0.47 0.10 3 H 1 0.57 0.47 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.864242 0.000000 -1.166884 - - 2 2 0 0 -3.042821 0.000000 4.086434 + 1 0 0 1 0.864242 0.000000 1.166884 + + 2 2 0 0 -3.042822 0.000000 4.086433 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.359796 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.264515 0.000000 2.012289 - - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-2.6D-04 hess= 1.1D-04 energy= -76.010739 mode=downhill @@ -6500,50 +6512,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 4 -------- - - + + Geometry "geometry" -> "h2o_c2v" -------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.05464502 - 2 H 1.0000 0.75408853 0.00000000 -0.52106212 - 3 H 1.0000 -0.75408853 0.00000000 -0.52106212 - + 1 O 8.0000 0.00000000 0.00000000 -0.05464482 + 2 H 1.0000 -0.75408874 0.00000000 0.52106202 + 3 H 1.0000 0.75408874 0.00000000 0.52106202 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.2752634474 + + Effective nuclear repulsion energy (a.u.) 9.2752635142 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.1432163672 - + 0.0000000000 0.0000000000 1.1432189839 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -6552,8 +6564,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -6568,36 +6580,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 2.8s + + Forming initial guess at 6.3s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 2.8s + + Starting SCF solution at 6.3s @@ -6613,9 +6625,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -6624,174 +6636,174 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0107395444 5.44D-03 2.28D-03 1.0 - 2 -76.0107413907 1.34D-05 5.56D-06 1.0 + 1 -76.0107395454 5.44D-03 2.28D-03 1.8 + 2 -76.0107413912 1.34D-05 5.56D-06 1.8 Final RHF results ------------------ - Total SCF energy = -76.010741390682 - One-electron energy = -123.199786402666 - Two-electron energy = 37.913781564579 - Nuclear repulsion energy = 9.275263447405 + Total SCF energy = -76.010741391223 + One-electron energy = -123.199786672954 + Two-electron energy = 37.913781767499 + Nuclear repulsion energy = 9.275263514233 + + Time for solution = 0.1s - Time for solution = 0.0s - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5583 - 2 -1.3456 - 3 -0.7131 - 4 -0.5710 - 5 -0.4982 - 6 0.2127 - 7 0.3065 - 8 1.0300 - 9 1.1333 - 10 1.1680 - 11 1.1778 - 12 1.3844 - 13 1.4319 - 14 2.0203 - 15 2.0311 - + 1 -20.5583 + 2 -1.3456 + 3 -0.7131 + 4 -0.5710 + 5 -0.4982 + 6 0.2127 + 7 0.3065 + 8 1.0300 + 9 1.1333 + 10 1.1680 + 11 1.1778 + 12 1.3844 + 13 1.4319 + 14 2.0203 + 15 2.0311 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.345577D+00 Symmetry=a1 - MO Center= -3.8D-19, -1.1D-36, -1.2D-01, r^2= 5.0D-01 + MO Center= -2.0D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475758 1 O s 6 0.435855 1 O s 1 -0.209544 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.130672D-01 Symmetry=b1 - MO Center= -2.8D-17, 1.3D-56, -1.6D-01, r^2= 7.6D-01 + + Vector 3 Occ=2.000000D+00 E=-7.130673D-01 Symmetry=b1 + MO Center= 2.8D-17, 1.5D-36, 1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508759 1 O px 7 0.304312 1 O px - 16 0.232205 2 H s 18 -0.232205 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.709944D-01 Symmetry=a1 - MO Center= 3.0D-17, 1.5D-34, 1.2D-01, r^2= 6.8D-01 + 16 -0.232205 2 H s 18 0.232205 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.709943D-01 Symmetry=a1 + MO Center= -3.5D-18, -1.5D-37, -1.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557349 1 O pz 9 0.404473 1 O pz - 6 0.325611 1 O s 2 0.163898 1 O s - + 6 -0.325611 1 O s 2 -0.163898 1 O s + Vector 5 Occ=2.000000D+00 E=-4.981958D-01 Symmetry=b2 - MO Center= 1.3D-67, -4.9D-35, 3.5D-02, r^2= 6.0D-01 + MO Center= -3.1D-68, -8.5D-36, -3.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639325 1 O py 8 0.511774 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.126849D-01 Symmetry=a1 - MO Center= 0.0D+00, 5.3D-37, -7.1D-01, r^2= 2.6D+00 + MO Center= -1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.436117 1 O s 17 -1.049975 2 H s - 19 -1.049975 3 H s 9 -0.503656 1 O pz - 5 -0.212718 1 O pz - + 6 1.436118 1 O s 17 -1.049975 2 H s + 19 -1.049975 3 H s 9 0.503656 1 O pz + 5 0.212718 1 O pz + Vector 7 Occ=0.000000D+00 E= 3.064848D-01 Symmetry=b1 - MO Center= 1.1D-16, -1.1D-39, -6.8D-01, r^2= 2.7D+00 + MO Center= -7.8D-16, -9.3D-39, 6.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.410802 2 H s 19 -1.410802 3 H s - 7 -0.839576 1 O px 3 -0.326239 1 O px - + 7 0.839577 1 O px 3 0.326239 1 O px + Vector 8 Occ=0.000000D+00 E= 1.030013D+00 Symmetry=b1 - MO Center= 1.4D-17, 0.0D+00, -8.7D-02, r^2= 1.4D+00 + MO Center= -8.3D-17, -2.0D-51, 8.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.839289 2 H s 18 -0.839289 3 H s - 7 -0.701589 1 O px 17 -0.426996 2 H s - 19 0.426996 3 H s 12 -0.344184 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133261D+00 Symmetry=a1 - MO Center= 5.0D-17, -3.4D-37, 1.9D-01, r^2= 1.5D+00 + 7 0.701590 1 O px 17 -0.426995 2 H s + 19 0.426995 3 H s 12 -0.344184 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.133260D+00 Symmetry=a1 + MO Center= 1.0D-16, 1.7D-37, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.597329 1 O s 2 -0.903805 1 O s - 9 0.750508 1 O pz 16 0.518286 2 H s - 18 0.518286 3 H s 5 -0.468980 1 O pz - 17 -0.440212 2 H s 19 -0.440212 3 H s + 6 1.597326 1 O s 2 -0.903804 1 O s + 9 -0.750507 1 O pz 16 0.518288 2 H s + 18 0.518288 3 H s 5 0.468978 1 O pz + 17 -0.440213 2 H s 19 -0.440213 3 H s 13 -0.377778 1 O dyy 15 -0.318012 1 O dzz - + Vector 10 Occ=0.000000D+00 E= 1.167973D+00 Symmetry=b2 - MO Center= 2.9D-67, 1.1D-33, 5.1D-02, r^2= 1.1D+00 + MO Center= -2.5D-68, 9.2D-35, -5.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.035906 1 O py 4 -0.962934 1 O py - + 8 -1.035906 1 O py 4 0.962934 1 O py + Vector 11 Occ=0.000000D+00 E= 1.177780D+00 Symmetry=a1 - MO Center= -5.2D-18, -3.3D-35, -1.5D-01, r^2= 1.1D+00 + MO Center= 9.7D-17, 2.0D-35, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.734259 1 O pz 16 0.692242 2 H s - 18 0.692242 3 H s 6 -0.405998 1 O s - 17 -0.370029 2 H s 19 -0.370029 3 H s - 9 -0.320338 1 O pz 10 0.247787 1 O dxx - + 5 0.734260 1 O pz 16 -0.692241 2 H s + 18 -0.692241 3 H s 6 0.406004 1 O s + 17 0.370028 2 H s 19 0.370028 3 H s + 9 -0.320340 1 O pz 10 -0.247788 1 O dxx + Vector 12 Occ=0.000000D+00 E= 1.384428D+00 Symmetry=b1 - MO Center= 8.3D-17, 0.0D+00, -1.4D-02, r^2= 1.4D+00 + MO Center= -1.1D-16, -9.1D-38, 1.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.540040 1 O px 3 -1.039845 1 O px - 17 -0.931951 2 H s 19 0.931951 3 H s - + 17 0.931951 2 H s 19 -0.931951 3 H s + Vector 13 Occ=0.000000D+00 E= 1.431854D+00 Symmetry=a1 - MO Center= -2.4D-16, -1.0D-33, -4.5D-01, r^2= 1.4D+00 + MO Center= -1.1D-16, -7.6D-35, 4.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.627687 1 O s 2 -1.439028 1 O s - 9 -1.161891 1 O pz 17 -0.807569 2 H s - 19 -0.807569 3 H s 10 -0.644180 1 O dxx - 5 0.501692 1 O pz 15 -0.403437 1 O dzz - 16 -0.305880 2 H s 18 -0.305880 3 H s - + 6 3.627687 1 O s 2 -1.439029 1 O s + 9 1.161890 1 O pz 17 -0.807570 2 H s + 19 -0.807570 3 H s 10 -0.644180 1 O dxx + 5 -0.501692 1 O pz 15 -0.403437 1 O dzz + 16 -0.305879 2 H s 18 -0.305879 3 H s + Vector 14 Occ=0.000000D+00 E= 2.020261D+00 Symmetry=a1 - MO Center= -4.6D-18, -9.1D-35, 1.0D-01, r^2= 6.2D-01 + MO Center= 4.1D-18, -4.1D-35, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010799 1 O dzz 10 -0.567589 1 O dxx - 13 -0.381239 1 O dyy 6 -0.233051 1 O s - + 13 -0.381240 1 O dyy 6 -0.233051 1 O s + Vector 15 Occ=0.000000D+00 E= 2.031100D+00 Symmetry=a2 - MO Center= 6.1D-68, 1.6D-34, 5.5D-02, r^2= 6.1D-01 + MO Center= -4.1D-68, 1.6D-34, -5.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.01849132 + x = 0.00000000 y = 0.00000000 z = 0.01849163 moments of inertia (a.u.) ------------------ - 2.118705579170 0.000000000000 0.000000000000 - 0.000000000000 6.211853756701 0.000000000000 - 0.000000000000 0.000000000000 4.093148177531 - + 2.118703395240 0.000000000000 0.000000000000 + 0.000000000000 6.211853796500 0.000000000000 + 0.000000000000 0.000000000000 4.093150401260 + Mulliken analysis of the total density -------------------------------------- @@ -6800,32 +6812,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.87 2.00 0.90 2.91 0.92 2.07 0.08 2 H 1 0.57 0.47 0.10 3 H 1 0.57 0.47 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.867132 0.000000 -1.143216 - - 2 2 0 0 -3.057659 0.000000 4.061368 + 1 0 0 1 0.867131 0.000000 1.143219 + + 2 2 0 0 -3.057658 0.000000 4.061370 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.359478 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.259382 0.000000 2.024437 - + 2 0 0 2 -4.259382 0.000000 2.024435 - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -6836,10 +6848,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.103264 0.000000 0.000000 0.002336 - 2 H 1.425021 0.000000 -0.984665 0.000994 0.000000 -0.001168 - 3 H -1.425021 0.000000 -0.984665 -0.000994 0.000000 -0.001168 - + 1 O 0.000000 0.000000 -0.103264 0.000000 0.000000 -0.002336 + 2 H -1.425021 0.000000 0.984664 -0.000994 0.000000 0.001168 + 3 H 1.425021 0.000000 0.984664 0.000994 0.000000 0.001168 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -6850,7 +6862,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -76.01074139 -1.6D-04 0.00150 0.00088 0.01387 0.02446 2.9 +@ 4 -76.01074139 -1.6D-04 0.00150 0.00088 0.01387 0.02446 6.5 Internal coordinate gradient before constraints @@ -6862,13 +6874,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94873 0.00150 2*Stretch OH2 3 1 0.94873 0.00150 - 3 Bend HOH 3 1 2 105.28032 -0.00031 - + 3 Bend HOH 3 1 2 105.28036 -0.00031 + Internal coordinate gradient after constraints @@ -6878,17 +6890,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94873 0.00150 2*Stretch OH2 3 1 0.94873 0.00000 - 3 Bend HOH 3 1 2 105.28032 -0.00031 - + 3 Bend HOH 3 1 2 105.28036 -0.00031 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -6897,8 +6909,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -6913,36 +6925,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 2.9s + + Forming initial guess at 6.5s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 2.9s + + Starting SCF solution at 6.5s @@ -6958,9 +6970,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -6969,174 +6981,174 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0107447292 4.21D-03 1.57D-03 1.1 - 2 -76.0107461778 7.63D-06 3.38D-06 1.1 + 1 -76.0107447295 4.21D-03 1.57D-03 1.9 + 2 -76.0107461778 7.63D-06 3.38D-06 1.9 Final RHF results ------------------ - Total SCF energy = -76.010746177757 - One-electron energy = -123.217300248468 - Two-electron energy = 37.921820565746 - Nuclear repulsion energy = 9.284733504965 + Total SCF energy = -76.010746177752 + One-electron energy = -123.217300169034 + Two-electron energy = 37.921820525403 + Nuclear repulsion energy = 9.284733465879 Time for solution = 0.0s - + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5580 - 2 -1.3459 - 3 -0.7141 - 4 -0.5707 - 5 -0.4982 - 6 0.2129 - 7 0.3068 - 8 1.0315 - 9 1.1333 - 10 1.1680 - 11 1.1780 - 12 1.3850 - 13 1.4312 - 14 2.0207 - 15 2.0307 - + 1 -20.5580 + 2 -1.3459 + 3 -0.7141 + 4 -0.5707 + 5 -0.4982 + 6 0.2129 + 7 0.3068 + 8 1.0315 + 9 1.1333 + 10 1.1680 + 11 1.1780 + 12 1.3850 + 13 1.4312 + 14 2.0207 + 15 2.0307 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.345923D+00 Symmetry=a1 - MO Center= -1.4D-17, -1.1D-36, -1.2D-01, r^2= 5.0D-01 + MO Center= -2.8D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475770 1 O s 6 0.435499 1 O s 1 -0.209543 1 O s - + Vector 3 Occ=2.000000D+00 E=-7.140521D-01 Symmetry=b1 - MO Center= -6.9D-18, 4.6D-38, -1.6D-01, r^2= 7.6D-01 + MO Center= 4.2D-17, 1.6D-36, 1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508845 1 O px 7 0.303946 1 O px - 16 0.232410 2 H s 18 -0.232410 3 H s - + 16 -0.232410 2 H s 18 0.232410 3 H s + Vector 4 Occ=2.000000D+00 E=-5.707231D-01 Symmetry=a1 - MO Center= -3.5D-18, -7.0D-52, 1.2D-01, r^2= 6.8D-01 + MO Center= -2.6D-18, -1.5D-37, -1.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557729 1 O pz 9 0.404875 1 O pz - 6 0.325350 1 O s 2 0.163618 1 O s - + 6 -0.325350 1 O s 2 -0.163618 1 O s + Vector 5 Occ=2.000000D+00 E=-4.981803D-01 Symmetry=b2 - MO Center= 1.8D-68, 8.2D-35, 3.3D-02, r^2= 6.0D-01 + MO Center= -3.1D-68, -8.5D-36, -3.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639274 1 O py 8 0.511829 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.129372D-01 Symmetry=a1 - MO Center= 5.6D-16, 4.8D-37, -7.1D-01, r^2= 2.6D+00 + MO Center= -1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.438992 1 O s 17 -1.051171 2 H s - 19 -1.051171 3 H s 9 -0.502564 1 O pz - 5 -0.212019 1 O pz - + 19 -1.051171 3 H s 9 0.502564 1 O pz + 5 0.212019 1 O pz + Vector 7 Occ=0.000000D+00 E= 3.067659D-01 Symmetry=b1 - MO Center= -7.8D-16, 1.1D-50, -6.8D-01, r^2= 2.7D+00 + MO Center= -6.7D-16, -9.5D-40, 6.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.412479 2 H s 19 1.412479 3 H s + 17 1.412479 2 H s 19 -1.412479 3 H s 7 0.840604 1 O px 3 0.325796 1 O px - + Vector 8 Occ=0.000000D+00 E= 1.031529D+00 Symmetry=b1 - MO Center= -9.7D-17, 0.0D+00, -8.5D-02, r^2= 1.4D+00 + MO Center= -1.8D-16, -6.7D-52, 8.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.839490 2 H s 18 -0.839490 3 H s - 7 -0.707171 1 O px 17 -0.422062 2 H s + 7 0.707171 1 O px 17 -0.422062 2 H s 19 0.422062 3 H s 12 -0.344776 1 O dxz - + Vector 9 Occ=0.000000D+00 E= 1.133300D+00 Symmetry=a1 - MO Center= -6.9D-17, -5.0D-37, 1.9D-01, r^2= 1.5D+00 + MO Center= 3.6D-17, -2.7D-38, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.583924 1 O s 2 -0.898806 1 O s - 9 0.753978 1 O pz 16 0.520771 2 H s - 18 0.520771 3 H s 5 -0.469584 1 O pz + 9 -0.753978 1 O pz 16 0.520771 2 H s + 18 0.520771 3 H s 5 0.469584 1 O pz 17 -0.438585 2 H s 19 -0.438585 3 H s 13 -0.376409 1 O dyy 15 -0.316955 1 O dzz - + Vector 10 Occ=0.000000D+00 E= 1.168031D+00 Symmetry=b2 - MO Center= 2.9D-67, 1.1D-33, 5.0D-02, r^2= 1.1D+00 + MO Center= -2.5D-68, 9.2D-35, -5.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.035881 1 O py 4 -0.962968 1 O py - + 8 -1.035881 1 O py 4 0.962968 1 O py + Vector 11 Occ=0.000000D+00 E= 1.178035D+00 Symmetry=a1 - MO Center= 1.6D-16, -3.4D-35, -1.4D-01, r^2= 1.1D+00 + MO Center= -3.5D-18, 2.0D-35, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.733820 1 O pz 16 0.691770 2 H s - 18 0.691770 3 H s 6 -0.419047 1 O s - 17 -0.366362 2 H s 19 -0.366362 3 H s - 9 -0.319176 1 O pz 10 0.250390 1 O dxx - + 5 0.733820 1 O pz 16 -0.691770 2 H s + 18 -0.691770 3 H s 6 0.419047 1 O s + 17 0.366362 2 H s 19 0.366362 3 H s + 9 -0.319176 1 O pz 10 -0.250390 1 O dxx + Vector 12 Occ=0.000000D+00 E= 1.384976D+00 Symmetry=b1 - MO Center= -5.6D-17, -7.4D-38, -1.6D-02, r^2= 1.4D+00 + MO Center= -4.9D-17, -6.3D-40, 1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.541091 1 O px 3 -1.040219 1 O px - 17 -0.933892 2 H s 19 0.933892 3 H s - + 17 0.933892 2 H s 19 -0.933892 3 H s + Vector 13 Occ=0.000000D+00 E= 1.431163D+00 Symmetry=a1 - MO Center= -1.2D-16, -1.0D-33, -4.6D-01, r^2= 1.4D+00 + MO Center= -3.3D-16, -7.6D-35, 4.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.635747 1 O s 2 -1.442910 1 O s - 9 -1.158361 1 O pz 17 -0.811553 2 H s + 9 1.158361 1 O pz 17 -0.811553 2 H s 19 -0.811553 3 H s 10 -0.643868 1 O dxx - 5 0.501531 1 O pz 15 -0.403542 1 O dzz + 5 -0.501531 1 O pz 15 -0.403542 1 O dzz 16 -0.301388 2 H s 18 -0.301388 3 H s - + Vector 14 Occ=0.000000D+00 E= 2.020667D+00 Symmetry=a1 - MO Center= 3.7D-18, -9.2D-35, 1.0D-01, r^2= 6.2D-01 + MO Center= 6.1D-18, -4.2D-35, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011301 1 O dzz 10 -0.563997 1 O dxx 13 -0.385243 1 O dyy 6 -0.233862 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.030671D+00 Symmetry=a2 - MO Center= 6.2D-68, 1.6D-34, 5.3D-02, r^2= 6.1D-01 + MO Center= -4.1D-68, 1.6D-34, -5.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.02066020 + x = 0.00000000 y = 0.00000000 z = 0.02066018 moments of inertia (a.u.) ------------------ - 2.103505153934 0.000000000000 0.000000000000 - 0.000000000000 6.199843396182 0.000000000000 - 0.000000000000 0.000000000000 4.096338242248 - + 2.103505324042 0.000000000000 0.000000000000 + 0.000000000000 6.199843439188 0.000000000000 + 0.000000000000 0.000000000000 4.096338115146 + Mulliken analysis of the total density -------------------------------------- @@ -7145,27 +7157,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 2 H 1 0.57 0.47 0.10 3 H 1 0.57 0.47 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.865242 0.000000 -1.161461 - + 1 0 0 1 0.865242 0.000000 1.161461 + 2 2 0 0 -3.051722 0.000000 4.064533 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.357868 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.260723 0.000000 2.015055 - - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-5.1D-06 hess= 3.4D-07 energy= -76.010746 mode=restrict @@ -7174,50 +7186,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 5 -------- - - + + Geometry "geometry" -> "h2o_c2v" -------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.04913201 - 2 H 1.0000 0.75523275 0.00000000 -0.51830562 - 3 H 1.0000 -0.75523275 0.00000000 -0.51830562 - + 1 O 8.0000 0.00000000 0.00000000 -0.04913267 + 2 H 1.0000 -0.75523210 0.00000000 0.51830595 + 3 H 1.0000 0.75523210 0.00000000 0.51830595 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.3132831799 + + Effective nuclear repulsion energy (a.u.) 9.3132828120 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.2161428570 - + 0.0000000000 0.0000000000 1.2161341801 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -7226,8 +7238,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -7242,36 +7254,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 3.0s + + Forming initial guess at 6.8s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 3.0s + + Starting SCF solution at 6.8s @@ -7287,9 +7299,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -7298,175 +7310,175 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0107084749 1.27D-02 4.73D-03 1.1 - 2 -76.0107215521 1.28D-04 6.08D-05 1.1 - 3 -76.0107215542 2.41D-06 1.09D-06 1.1 + 1 -76.0107084830 1.27D-02 4.73D-03 1.9 + 2 -76.0107215576 1.28D-04 6.08D-05 2.0 + 3 -76.0107215597 2.41D-06 1.09D-06 2.0 Final RHF results ------------------ - Total SCF energy = -76.010721554228 - One-electron energy = -123.269995485600 - Two-electron energy = 37.945990751472 - Nuclear repulsion energy = 9.313283179901 + Total SCF energy = -76.010721559741 + One-electron energy = -123.269994331417 + Two-electron energy = 37.945989959702 + Nuclear repulsion energy = 9.313282811974 + + Time for solution = 0.1s - Time for solution = 0.0s - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5570 - 2 -1.3470 - 3 -0.7170 - 4 -0.5699 - 5 -0.4981 - 6 0.2137 - 7 0.3076 - 8 1.0361 - 9 1.1334 - 10 1.1682 - 11 1.1787 - 12 1.3866 - 13 1.4292 - 14 2.0219 - 15 2.0294 - + 1 -20.5570 + 2 -1.3470 + 3 -0.7170 + 4 -0.5699 + 5 -0.4981 + 6 0.2137 + 7 0.3076 + 8 1.0361 + 9 1.1334 + 10 1.1682 + 11 1.1787 + 12 1.3866 + 13 1.4292 + 14 2.0219 + 15 2.0294 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.346970D+00 Symmetry=a1 - MO Center= -3.8D-19, -9.8D-37, -1.2D-01, r^2= 5.0D-01 + MO Center= -1.7D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475806 1 O s 6 0.434433 1 O s 1 -0.209542 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.170132D-01 Symmetry=b1 - MO Center= -6.9D-18, 1.9D-37, -1.6D-01, r^2= 7.6D-01 + + Vector 3 Occ=2.000000D+00 E=-7.170129D-01 Symmetry=b1 + MO Center= 6.9D-18, 1.7D-36, 1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509104 1 O px 7 0.302836 1 O px - 16 0.233026 2 H s 18 -0.233026 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.699127D-01 Symmetry=a1 - MO Center= -3.5D-18, 5.5D-39, 1.2D-01, r^2= 6.8D-01 + 16 -0.233026 2 H s 18 0.233026 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.699130D-01 Symmetry=a1 + MO Center= -3.5D-18, -1.7D-37, -1.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.558876 1 O pz 9 0.406080 1 O pz - 6 0.324530 1 O s 2 0.162771 1 O s - + 6 -0.324530 1 O s 2 -0.162771 1 O s + Vector 5 Occ=2.000000D+00 E=-4.981370D-01 Symmetry=b2 - MO Center= 1.8D-68, 8.2D-35, 2.9D-02, r^2= 6.0D-01 + MO Center= -3.1D-68, -8.5D-36, -2.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639120 1 O py 8 0.511996 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.136905D-01 Symmetry=a1 - MO Center= 5.6D-16, 4.4D-37, -7.1D-01, r^2= 2.6D+00 + MO Center= 0.0D+00, -9.9D-36, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.447623 1 O s 17 -1.054750 2 H s - 19 -1.054750 3 H s 9 -0.499253 1 O pz - 5 -0.209917 1 O pz - + 6 1.447622 1 O s 17 -1.054749 2 H s + 19 -1.054749 3 H s 9 0.499254 1 O pz + 5 0.209917 1 O pz + Vector 7 Occ=0.000000D+00 E= 3.075973D-01 Symmetry=b1 - MO Center= -1.1D-15, 2.1D-50, -6.8D-01, r^2= 2.7D+00 + MO Center= 3.3D-16, 1.2D-38, 6.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.417530 2 H s 19 1.417530 3 H s - 7 0.843681 1 O px 3 0.324460 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.036139D+00 Symmetry=b1 - MO Center= -2.2D-16, 2.2D-37, -7.9D-02, r^2= 1.4D+00 + 17 1.417530 2 H s 19 -1.417530 3 H s + 7 0.843680 1 O px 3 0.324460 1 O px + + Vector 8 Occ=0.000000D+00 E= 1.036138D+00 Symmetry=b1 + MO Center= 1.4D-17, -3.8D-38, 7.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.840091 2 H s 18 -0.840091 3 H s - 7 -0.724118 1 O px 17 -0.407115 2 H s - 19 0.407115 3 H s 12 -0.346607 1 O dxz - + 7 0.724117 1 O px 17 -0.407117 2 H s + 19 0.407117 3 H s 12 -0.346606 1 O dxz + Vector 9 Occ=0.000000D+00 E= 1.133379D+00 Symmetry=a1 - MO Center= -5.6D-17, 3.0D-36, 1.8D-01, r^2= 1.5D+00 + MO Center= 2.3D-17, -2.6D-38, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.542585 1 O s 2 -0.883451 1 O s - 9 0.764192 1 O pz 16 0.528620 2 H s - 18 0.528620 3 H s 5 -0.470941 1 O pz - 17 -0.433707 2 H s 19 -0.433707 3 H s - 13 -0.372223 1 O dyy 15 -0.313662 1 O dzz - + 6 1.542595 1 O s 2 -0.883454 1 O s + 9 -0.764193 1 O pz 16 0.528614 2 H s + 18 0.528614 3 H s 5 0.470946 1 O pz + 17 -0.433705 2 H s 19 -0.433705 3 H s + 13 -0.372224 1 O dyy 15 -0.313663 1 O dzz + Vector 10 Occ=0.000000D+00 E= 1.168201D+00 Symmetry=b2 - MO Center= 2.9D-67, 1.1D-33, 4.6D-02, r^2= 1.1D+00 + MO Center= -2.5D-68, 9.2D-35, -4.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.035805 1 O py 4 -0.963068 1 O py - + 8 -1.035805 1 O py 4 0.963068 1 O py + Vector 11 Occ=0.000000D+00 E= 1.178745D+00 Symmetry=a1 - MO Center= 1.0D-17, -3.8D-35, -1.4D-01, r^2= 1.1D+00 + MO Center= -2.4D-16, 2.1D-35, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.732788 1 O pz 16 0.689877 2 H s - 18 0.689877 3 H s 6 -0.459644 1 O s - 17 -0.354903 2 H s 19 -0.354903 3 H s - 9 -0.316270 1 O pz 10 0.258294 1 O dxx - - Vector 12 Occ=0.000000D+00 E= 1.386636D+00 Symmetry=b1 - MO Center= 6.9D-18, 0.0D+00, -2.2D-02, r^2= 1.4D+00 + 5 0.732785 1 O pz 16 -0.689881 2 H s + 18 -0.689881 3 H s 6 0.459625 1 O s + 17 0.354908 2 H s 19 0.354908 3 H s + 9 -0.316264 1 O pz 10 -0.258291 1 O dxx + + Vector 12 Occ=0.000000D+00 E= 1.386635D+00 Symmetry=b1 + MO Center= 2.8D-17, -2.2D-37, 2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.544168 1 O px 3 -1.041348 1 O px - 17 -0.939738 2 H s 19 0.939738 3 H s - + 7 1.544167 1 O px 3 -1.041348 1 O px + 17 0.939738 2 H s 19 -0.939738 3 H s + Vector 13 Occ=0.000000D+00 E= 1.429168D+00 Symmetry=a1 - MO Center= 5.3D-16, -1.0D-33, -4.6D-01, r^2= 1.4D+00 + MO Center= 1.7D-16, -7.5D-35, 4.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.659551 1 O s 2 -1.454484 1 O s - 9 -1.147586 1 O pz 17 -0.823478 2 H s - 19 -0.823478 3 H s 10 -0.642719 1 O dxx - 5 0.501034 1 O pz 15 -0.404021 1 O dzz - 13 -0.301816 1 O dyy 16 -0.287735 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.021900D+00 Symmetry=a1 - MO Center= -6.5D-19, -9.4D-35, 9.7D-02, r^2= 6.2D-01 + 6 3.659549 1 O s 2 -1.454482 1 O s + 9 1.147588 1 O pz 17 -0.823476 2 H s + 19 -0.823476 3 H s 10 -0.642720 1 O dxx + 5 -0.501033 1 O pz 15 -0.404021 1 O dzz + 13 -0.301814 1 O dyy 16 -0.287738 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.021899D+00 Symmetry=a1 + MO Center= 5.0D-18, -4.2D-35, -9.7D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.012656 1 O dzz 10 -0.553281 1 O dxx - 13 -0.397135 1 O dyy 6 -0.236014 1 O s - + 15 1.012656 1 O dzz 10 -0.553284 1 O dxx + 13 -0.397132 1 O dyy 6 -0.236014 1 O s + Vector 15 Occ=0.000000D+00 E= 2.029375D+00 Symmetry=a2 - MO Center= 6.3D-68, 1.6D-34, 4.9D-02, r^2= 6.1D-01 + MO Center= -4.2D-68, 1.6D-34, -4.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.02716049 + x = 0.00000000 y = 0.00000000 z = 0.02715946 moments of inertia (a.u.) ------------------ - 2.058276175822 0.000000000000 0.000000000000 - 0.000000000000 6.163855293543 0.000000000000 - 0.000000000000 0.000000000000 4.105579117721 - + 2.058283313769 0.000000000000 0.000000000000 + 0.000000000000 6.163855354178 0.000000000000 + 0.000000000000 0.000000000000 4.105572040409 + Mulliken analysis of the total density -------------------------------------- @@ -7475,32 +7487,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 2 H 1 0.56 0.47 0.10 3 H 1 0.56 0.47 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.859556 0.000000 -1.216143 - - 2 2 0 0 -3.034121 0.000000 4.073702 + 1 0 0 1 0.859557 0.000000 1.216134 + + 2 2 0 0 -3.034126 0.000000 4.073695 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.353047 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.264704 0.000000 1.987630 - + 2 0 0 2 -4.264703 0.000000 1.987634 - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -7511,10 +7523,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.092846 0.000000 0.000000 -0.005029 - 2 H 1.427183 0.000000 -0.979456 -0.001560 0.000000 0.002515 - 3 H -1.427183 0.000000 -0.979456 0.001560 0.000000 0.002515 - + 1 O 0.000000 0.000000 -0.092847 0.000000 0.000000 0.005029 + 2 H -1.427182 0.000000 0.979456 0.001560 0.000000 -0.002514 + 3 H 1.427182 0.000000 0.979456 -0.001560 0.000000 -0.002514 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -7525,7 +7537,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -76.01072155 2.0D-05 0.00276 0.00170 0.00438 0.01042 3.1 +@ 5 -76.01072156 2.0D-05 0.00276 0.00170 0.00438 0.01042 7.0 Internal coordinate gradient before constraints @@ -7537,13 +7549,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94465 -0.00276 2*Stretch OH2 3 1 0.94465 -0.00276 - 3 Bend HOH 3 1 2 106.16189 0.00101 - + 3 Bend HOH 3 1 2 106.16175 0.00101 + Internal coordinate gradient after constraints @@ -7553,18 +7565,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94465 -0.00276 2*Stretch OH2 3 1 0.94465 0.00000 - 3 Bend HOH 3 1 2 106.16189 0.00101 - + 3 Bend HOH 3 1 2 106.16175 0.00101 + Restricting overall step due to uphill motion. alpha= 0.50 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -7573,8 +7585,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -7589,36 +7601,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 3.1s + + Forming initial guess at 7.1s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 3.1s + + Starting SCF solution at 7.1s @@ -7634,9 +7646,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -7645,174 +7657,174 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0107342206 4.63D-03 1.84D-03 1.2 - 2 -76.0107359010 1.47D-05 6.07D-06 1.2 + 1 -76.0107342227 4.63D-03 1.84D-03 2.0 + 2 -76.0107359026 1.47D-05 6.07D-06 2.1 Final RHF results ------------------ - Total SCF energy = -76.010735901021 - One-electron energy = -123.258663853940 - Two-electron energy = 37.940396235578 - Nuclear repulsion energy = 9.307531717342 + Total SCF energy = -76.010735902560 + One-electron energy = -123.258662892583 + Two-electron energy = 37.940395675394 + Nuclear repulsion energy = 9.307531314628 Time for solution = 0.0s - + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5573 - 2 -1.3469 - 3 -0.7160 - 4 -0.5705 - 5 -0.4982 - 6 0.2135 - 7 0.3074 - 8 1.0342 - 9 1.1336 - 10 1.1681 - 11 1.1794 - 12 1.3861 - 13 1.4302 - 14 2.0210 - 15 2.0298 - + 1 -20.5573 + 2 -1.3469 + 3 -0.7160 + 4 -0.5705 + 5 -0.4982 + 6 0.2135 + 7 0.3074 + 8 1.0342 + 9 1.1336 + 10 1.1681 + 11 1.1794 + 12 1.3861 + 13 1.4302 + 14 2.0210 + 15 2.0298 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.346913D+00 Symmetry=a1 - MO Center= -2.7D-19, -9.9D-37, -1.2D-01, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.346914D+00 Symmetry=a1 + MO Center= -8.1D-18, 2.7D-35, 1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475764 1 O s 6 0.434566 1 O s 1 -0.209519 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.160078D-01 Symmetry=b1 - MO Center= -2.1D-17, 1.2D-37, -1.6D-01, r^2= 7.6D-01 + + Vector 3 Occ=2.000000D+00 E=-7.160077D-01 Symmetry=b1 + MO Center= 4.2D-17, 1.7D-36, 1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509131 1 O px 7 0.303220 1 O px - 16 0.232812 2 H s 18 -0.232812 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.704926D-01 Symmetry=a1 - MO Center= -6.9D-18, 3.5D-39, 1.2D-01, r^2= 6.8D-01 + 16 -0.232812 2 H s 18 0.232812 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.704927D-01 Symmetry=a1 + MO Center= -3.5D-18, -1.6D-37, -1.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.558401 1 O pz 9 0.405444 1 O pz - 6 0.325125 1 O s 2 0.163254 1 O s - + 5 0.558401 1 O pz 9 0.405443 1 O pz + 6 -0.325125 1 O s 2 -0.163254 1 O s + Vector 5 Occ=2.000000D+00 E=-4.982252D-01 Symmetry=b2 - MO Center= 1.8D-68, 8.2D-35, 3.1D-02, r^2= 6.0D-01 + MO Center= -3.1D-68, -8.5D-36, -3.1D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639179 1 O py 8 0.511930 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.134976D-01 Symmetry=a1 - MO Center= 3.3D-16, 5.3D-37, -7.1D-01, r^2= 2.6D+00 + MO Center= 0.0D+00, -9.9D-36, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.445258 1 O s 17 -1.053764 2 H s - 19 -1.053764 3 H s 9 -0.500785 1 O pz - 5 -0.210626 1 O pz - + 6 1.445258 1 O s 17 -1.053763 2 H s + 19 -1.053763 3 H s 9 0.500785 1 O pz + 5 0.210626 1 O pz + Vector 7 Occ=0.000000D+00 E= 3.074083D-01 Symmetry=b1 - MO Center= -6.7D-16, 1.1D-50, -6.8D-01, r^2= 2.7D+00 + MO Center= -2.2D-16, 0.0D+00, 6.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.416871 2 H s 19 1.416871 3 H s + 17 1.416871 2 H s 19 -1.416871 3 H s 7 0.842524 1 O px 3 0.324852 1 O px - + Vector 8 Occ=0.000000D+00 E= 1.034183D+00 Symmetry=b1 - MO Center= 4.2D-17, -2.7D-51, -8.0D-02, r^2= 1.4D+00 + MO Center= -6.9D-17, 1.3D-38, 8.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.839706 2 H s 18 -0.839706 3 H s - 7 -0.719396 1 O px 17 -0.411682 2 H s + 7 0.719395 1 O px 17 -0.411682 2 H s 19 0.411682 3 H s 12 -0.345463 1 O dxz - + Vector 9 Occ=0.000000D+00 E= 1.133552D+00 Symmetry=a1 - MO Center= -3.5D-17, -2.1D-36, 1.9D-01, r^2= 1.5D+00 + MO Center= -4.2D-17, -1.6D-38, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.564392 1 O s 2 -0.890844 1 O s - 9 0.763963 1 O pz 16 0.517736 2 H s - 18 0.517736 3 H s 5 -0.478338 1 O pz - 17 -0.431204 2 H s 19 -0.431204 3 H s - 13 -0.373377 1 O dyy 15 -0.315816 1 O dzz - + 6 1.564397 1 O s 2 -0.890845 1 O s + 9 -0.763964 1 O pz 16 0.517734 2 H s + 18 0.517734 3 H s 5 0.478340 1 O pz + 17 -0.431203 2 H s 19 -0.431203 3 H s + 13 -0.373378 1 O dyy 15 -0.315816 1 O dzz + Vector 10 Occ=0.000000D+00 E= 1.168110D+00 Symmetry=b2 - MO Center= 3.0D-67, 1.1D-33, 4.7D-02, r^2= 1.1D+00 + MO Center= -2.5D-68, 9.2D-35, -4.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.035835 1 O py 4 -0.963029 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.179362D+00 Symmetry=a1 - MO Center= 2.4D-17, -3.6D-35, -1.5D-01, r^2= 1.1D+00 + 8 -1.035835 1 O py 4 0.963029 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.179363D+00 Symmetry=a1 + MO Center= -8.0D-17, 2.0D-35, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.728598 1 O pz 16 0.696433 2 H s - 18 0.696433 3 H s 6 -0.422718 1 O s - 17 -0.364642 2 H s 19 -0.364642 3 H s - 9 -0.309213 1 O pz 10 0.252656 1 O dxx - + 5 0.728597 1 O pz 16 -0.696435 2 H s + 18 -0.696435 3 H s 6 0.422709 1 O s + 17 0.364644 2 H s 19 0.364644 3 H s + 9 -0.309211 1 O pz 10 -0.252655 1 O dxx + Vector 12 Occ=0.000000D+00 E= 1.386111D+00 Symmetry=b1 - MO Center= -4.4D-16, 1.9D-38, -2.0D-02, r^2= 1.4D+00 + MO Center= -6.2D-17, 1.1D-50, 2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.542351 1 O px 3 -1.040995 1 O px - 17 -0.938684 2 H s 19 0.938684 3 H s - + 17 0.938684 2 H s 19 -0.938684 3 H s + Vector 13 Occ=0.000000D+00 E= 1.430247D+00 Symmetry=a1 - MO Center= 1.4D-16, -1.0D-33, -4.6D-01, r^2= 1.4D+00 + MO Center= -4.0D-16, -7.5D-35, 4.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.652221 1 O s 2 -1.449977 1 O s - 9 -1.152920 1 O pz 17 -0.819131 2 H s + 6 3.652220 1 O s 2 -1.449976 1 O s + 9 1.152921 1 O pz 17 -0.819131 2 H s 19 -0.819131 3 H s 10 -0.643392 1 O dxx - 5 0.500554 1 O pz 15 -0.403953 1 O dzz - 13 -0.297769 1 O dyy 16 -0.294253 2 H s - + 5 -0.500554 1 O pz 15 -0.403953 1 O dzz + 13 -0.297768 1 O dyy 16 -0.294254 2 H s + Vector 14 Occ=0.000000D+00 E= 2.021043D+00 Symmetry=a1 - MO Center= 2.4D-18, -9.3D-35, 9.9D-02, r^2= 6.2D-01 + MO Center= -1.5D-18, -4.2D-35, -9.9D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.011992 1 O dzz 10 -0.558663 1 O dxx - 13 -0.391154 1 O dyy 6 -0.235445 1 O s - + 15 1.011991 1 O dzz 10 -0.558664 1 O dxx + 13 -0.391153 1 O dyy 6 -0.235445 1 O s + Vector 15 Occ=0.000000D+00 E= 2.029815D+00 Symmetry=a2 - MO Center= 6.3D-68, 1.6D-34, 5.1D-02, r^2= 6.1D-01 + MO Center= -4.1D-68, 1.6D-34, -5.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.02441325 + x = 0.00000000 y = 0.00000000 z = 0.02441272 moments of inertia (a.u.) ------------------ - 2.077331486387 0.000000000000 0.000000000000 - 0.000000000000 6.170469501211 0.000000000000 - 0.000000000000 0.000000000000 4.093138014824 - + 2.077335129427 0.000000000000 0.000000000000 + 0.000000000000 6.170469824887 0.000000000000 + 0.000000000000 0.000000000000 4.093134695460 + Mulliken analysis of the total density -------------------------------------- @@ -7821,27 +7833,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 2 H 1 0.57 0.47 0.10 3 H 1 0.57 0.47 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.862141 0.000000 -1.193033 - - 2 2 0 0 -3.044445 0.000000 4.061358 + 1 0 0 1 0.862141 0.000000 1.193028 + + 2 2 0 0 -3.044447 0.000000 4.061355 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.354104 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.261628 0.000000 1.999094 - + 2 0 0 2 -4.261627 0.000000 1.999096 - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 0.50 grad=-2.9D-05 hess= 1.6D-06 energy= -76.010736 mode=restrict @@ -7850,50 +7862,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 6 -------- - - + + Geometry "geometry" -> "h2o_c2v" -------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.05611286 - 2 H 1.0000 0.75059880 0.00000000 -0.52179604 - 3 H 1.0000 -0.75059880 0.00000000 -0.52179604 - + 1 O 8.0000 0.00000000 0.00000000 -0.05611223 + 2 H 1.0000 -0.75059955 0.00000000 0.52179573 + 3 H 1.0000 0.75059955 0.00000000 0.52179573 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.2903648624 + + Effective nuclear repulsion energy (a.u.) 9.2903643379 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.1237996717 - + 0.0000000000 0.0000000000 1.1238079962 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -7902,8 +7914,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -7918,36 +7930,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 3.2s + + Forming initial guess at 7.3s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 3.2s + + Starting SCF solution at 7.3s @@ -7963,9 +7975,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11194 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -7974,174 +7986,174 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0107175233 1.39D-02 5.61D-03 1.2 - 2 -76.0107326533 4.50D-05 1.80D-05 1.2 + 1 -76.0107175342 1.39D-02 5.61D-03 2.1 + 2 -76.0107326593 4.50D-05 1.80D-05 2.1 Final RHF results ------------------ - Total SCF energy = -76.010732653344 - One-electron energy = -123.224749617646 - Two-electron energy = 37.923652101870 - Nuclear repulsion energy = 9.290364862432 + Total SCF energy = -76.010732659255 + One-electron energy = -123.224749222251 + Two-electron energy = 37.923652225068 + Nuclear repulsion energy = 9.290364337928 Time for solution = 0.0s - + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5583 - 2 -1.3468 - 3 -0.7130 - 4 -0.5722 - 5 -0.4985 - 6 0.2129 - 7 0.3068 - 8 1.0284 - 9 1.1339 - 10 1.1678 - 11 1.1812 - 12 1.3845 - 13 1.4336 - 14 2.0185 - 15 2.0311 - + 1 -20.5583 + 2 -1.3468 + 3 -0.7130 + 4 -0.5722 + 5 -0.4985 + 6 0.2129 + 7 0.3068 + 8 1.0284 + 9 1.1339 + 10 1.1678 + 11 1.1812 + 12 1.3845 + 13 1.4336 + 14 2.0185 + 15 2.0311 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.346750D+00 Symmetry=a1 - MO Center= -2.7D-19, -1.0D-36, -1.2D-01, r^2= 5.0D-01 + MO Center= -3.5D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475632 1 O s 6 0.434967 1 O s 1 -0.209451 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.129860D-01 Symmetry=b1 - MO Center= 1.4D-17, -6.3D-38, -1.6D-01, r^2= 7.6D-01 + + Vector 3 Occ=2.000000D+00 E=-7.129863D-01 Symmetry=b1 + MO Center= 2.1D-17, 1.5D-36, 1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.509228 1 O px 7 0.304371 1 O px - 16 0.232167 2 H s 18 -0.232167 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.722332D-01 Symmetry=a1 - MO Center= -6.1D-18, -2.4D-39, 1.2D-01, r^2= 6.8D-01 + 3 0.509227 1 O px 7 0.304371 1 O px + 16 -0.232167 2 H s 18 0.232167 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.722329D-01 Symmetry=a1 + MO Center= 0.0D+00, -1.2D-37, -1.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.556966 1 O pz 9 0.403536 1 O pz - 6 0.326894 1 O s 2 0.164696 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.984912D-01 Symmetry=b2 - MO Center= 1.9D-68, 8.1D-35, 3.6D-02, r^2= 6.0D-01 + 6 -0.326894 1 O s 2 -0.164695 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.984911D-01 Symmetry=b2 + MO Center= -3.2D-68, -8.5D-36, -3.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639358 1 O py 8 0.511730 1 O py - - Vector 6 Occ=0.000000D+00 E= 2.129094D-01 Symmetry=a1 - MO Center= 0.0D+00, 2.7D-37, -7.1D-01, r^2= 2.6D+00 + + Vector 6 Occ=0.000000D+00 E= 2.129095D-01 Symmetry=a1 + MO Center= 1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.438134 1 O s 17 -1.050768 2 H s - 19 -1.050768 3 H s 9 -0.505335 1 O pz - 5 -0.212752 1 O pz - + 6 1.438135 1 O s 17 -1.050768 2 H s + 19 -1.050768 3 H s 9 0.505334 1 O pz + 5 0.212752 1 O pz + Vector 7 Occ=0.000000D+00 E= 3.068297D-01 Symmetry=b1 - MO Center= 0.0D+00, -9.8D-39, -6.8D-01, r^2= 2.7D+00 + MO Center= 3.3D-16, 5.1D-39, 6.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.414960 2 H s 19 -1.414960 3 H s - 7 -0.839046 1 O px 3 -0.326010 1 O px - - Vector 8 Occ=0.000000D+00 E= 1.028435D+00 Symmetry=b1 - MO Center= -6.9D-17, -3.5D-37, -8.6D-02, r^2= 1.4D+00 + 17 1.414959 2 H s 19 -1.414959 3 H s + 7 0.839046 1 O px 3 0.326010 1 O px + + Vector 8 Occ=0.000000D+00 E= 1.028436D+00 Symmetry=b1 + MO Center= 1.4D-16, -3.4D-37, 8.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.838576 2 H s 18 -0.838576 3 H s - 7 -0.705309 1 O px 17 -0.425354 2 H s - 19 0.425354 3 H s 12 -0.342154 1 O dxz - - Vector 9 Occ=0.000000D+00 E= 1.133912D+00 Symmetry=a1 - MO Center= -1.4D-17, 6.5D-37, 2.4D-01, r^2= 1.5D+00 + 7 0.705310 1 O px 17 -0.425353 2 H s + 19 0.425353 3 H s 12 -0.342154 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.133911D+00 Symmetry=a1 + MO Center= -2.9D-17, 3.3D-38, -2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.623955 1 O s 2 -0.910819 1 O s - 9 0.761833 1 O pz 5 -0.497948 1 O pz - 16 0.486883 2 H s 18 0.486883 3 H s - 17 -0.423787 2 H s 19 -0.423787 3 H s - 13 -0.376284 1 O dyy 15 -0.321608 1 O dzz - + 6 1.623948 1 O s 2 -0.910816 1 O s + 9 -0.761832 1 O pz 5 0.497943 1 O pz + 16 0.486890 2 H s 18 0.486890 3 H s + 17 -0.423790 2 H s 19 -0.423790 3 H s + 13 -0.376284 1 O dyy 15 -0.321607 1 O dzz + Vector 10 Occ=0.000000D+00 E= 1.167835D+00 Symmetry=b2 - MO Center= 2.9D-67, 1.1D-33, 5.3D-02, r^2= 1.1D+00 + MO Center= -2.6D-68, 9.3D-35, -5.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.035923 1 O py 4 -0.962911 1 O py - - Vector 11 Occ=0.000000D+00 E= 1.181195D+00 Symmetry=a1 - MO Center= 2.5D-16, -3.1D-35, -1.9D-01, r^2= 1.1D+00 + 8 -1.035923 1 O py 4 0.962911 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.181194D+00 Symmetry=a1 + MO Center= 2.3D-16, 1.9D-35, 1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.717349 1 O pz 16 0.713169 2 H s - 18 0.713169 3 H s 17 -0.392257 2 H s - 19 -0.392257 3 H s 6 -0.314694 1 O s - 9 -0.291333 1 O pz 10 0.235497 1 O dxx - + 5 0.717352 1 O pz 16 -0.713165 2 H s + 18 -0.713165 3 H s 17 0.392252 2 H s + 19 0.392252 3 H s 6 0.314714 1 O s + 9 -0.291337 1 O pz 10 -0.235500 1 O dxx + Vector 12 Occ=0.000000D+00 E= 1.384545D+00 Symmetry=b1 - MO Center= -3.0D-16, 0.0D+00, -1.5D-02, r^2= 1.4D+00 + MO Center= 2.2D-16, 2.1D-50, 1.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.536930 1 O px 3 -1.039937 1 O px - 17 -0.935584 2 H s 19 0.935584 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.433617D+00 Symmetry=a1 - MO Center= 6.9D-17, -1.0D-33, -4.5D-01, r^2= 1.4D+00 + 7 1.536931 1 O px 3 -1.039937 1 O px + 17 0.935584 2 H s 19 -0.935584 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.433616D+00 Symmetry=a1 + MO Center= 6.9D-17, -7.6D-35, 4.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.629401 1 O s 2 -1.436173 1 O s - 9 -1.168657 1 O pz 17 -0.805905 2 H s - 19 -0.805905 3 H s 10 -0.645039 1 O dxx - 5 0.498924 1 O pz 15 -0.404063 1 O dzz - 16 -0.313737 2 H s 18 -0.313737 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.018497D+00 Symmetry=a1 - MO Center= 1.3D-18, -9.0D-35, 1.0D-01, r^2= 6.2D-01 + 6 3.629403 1 O s 2 -1.436175 1 O s + 9 1.168654 1 O pz 17 -0.805907 2 H s + 19 -0.805907 3 H s 10 -0.645039 1 O dxx + 5 -0.498924 1 O pz 15 -0.404063 1 O dzz + 16 -0.313734 2 H s 18 -0.313734 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.018498D+00 Symmetry=a1 + MO Center= 4.1D-18, -4.1D-35, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.009660 1 O dzz 10 -0.574938 1 O dxx - 13 -0.372929 1 O dyy 6 -0.233104 1 O s - + 15 1.009660 1 O dzz 10 -0.574935 1 O dxx + 13 -0.372932 1 O dyy 6 -0.233105 1 O s + Vector 15 Occ=0.000000D+00 E= 2.031129D+00 Symmetry=a2 - MO Center= 6.3D-68, 1.6D-34, 5.6D-02, r^2= 6.1D-01 + MO Center= -4.1D-68, 1.6D-34, -5.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.01618316 + x = 0.00000000 y = 0.00000000 z = 0.01618415 moments of inertia (a.u.) ------------------ - 2.134942301654 0.000000000000 0.000000000000 - 0.000000000000 6.190293996185 0.000000000000 - 0.000000000000 0.000000000000 4.055351694531 - + 2.134935327216 0.000000000000 0.000000000000 + 0.000000000000 6.190295124216 0.000000000000 + 0.000000000000 0.000000000000 4.055359797000 + Mulliken analysis of the total density -------------------------------------- @@ -8150,32 +8162,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.87 2.00 0.90 2.91 0.91 2.06 0.08 2 H 1 0.57 0.47 0.10 3 H 1 0.57 0.47 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.869842 0.000000 -1.123800 - - 2 2 0 0 -3.075637 0.000000 4.023865 + 1 0 0 1 0.869841 0.000000 1.123808 + + 2 2 0 0 -3.075632 0.000000 4.023873 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.357287 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.252409 0.000000 2.034548 - + 2 0 0 2 -4.252411 0.000000 2.034543 - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -8186,10 +8198,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.106038 0.000000 0.000000 0.001601 - 2 H 1.418426 0.000000 -0.986052 -0.001077 0.000000 -0.000800 - 3 H -1.418426 0.000000 -0.986052 0.001077 0.000000 -0.000800 - + 1 O 0.000000 0.000000 -0.106037 0.000000 0.000000 -0.001601 + 2 H -1.418427 0.000000 0.986051 0.001077 0.000000 0.000800 + 3 H 1.418427 0.000000 0.986051 -0.001077 0.000000 0.000800 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -8200,7 +8212,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -76.01073265 -1.1D-05 0.00122 0.00074 0.00677 0.01320 3.2 +@ 6 -76.01073266 -1.1D-05 0.00122 0.00074 0.00677 0.01320 7.5 Internal coordinate gradient before constraints @@ -8212,13 +8224,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94730 -0.00036 2*Stretch OH2 3 1 0.94730 -0.00036 - 3 Bend HOH 3 1 2 104.81246 -0.00122 - + 3 Bend HOH 3 1 2 104.81260 -0.00122 + Internal coordinate gradient after constraints @@ -8228,18 +8240,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94730 -0.00036 2*Stretch OH2 3 1 0.94730 0.00000 - 3 Bend HOH 3 1 2 104.81246 -0.00122 - + 3 Bend HOH 3 1 2 104.81260 -0.00122 + Restricting overall step due to uphill motion. alpha= 0.90 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -8248,8 +8260,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -8264,36 +8276,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 3.3s + + Forming initial guess at 7.6s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 3.3s + + Starting SCF solution at 7.6s @@ -8309,9 +8321,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11192 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -8320,174 +8332,174 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0107420998 8.18D-03 3.43D-03 1.3 - 2 -76.0107464673 2.18D-05 1.07D-05 1.3 + 1 -76.0107421016 8.18D-03 3.43D-03 2.2 + 2 -76.0107464673 2.18D-05 1.07D-05 2.2 Final RHF results ------------------ - Total SCF energy = -76.010746467301 - One-electron energy = -123.222930875369 - Two-electron energy = 37.924181549092 - Nuclear repulsion energy = 9.288002858976 + Total SCF energy = -76.010746467328 + One-electron energy = -123.222931250070 + Two-electron energy = 37.924181735887 + Nuclear repulsion energy = 9.288003046855 + + Time for solution = 0.1s - Time for solution = 0.0s - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5579 - 2 -1.3461 - 3 -0.7142 - 4 -0.5709 - 5 -0.4982 - 6 0.2130 - 7 0.3068 - 8 1.0315 - 9 1.1334 - 10 1.1680 - 11 1.1785 - 12 1.3851 - 13 1.4313 - 14 2.0205 - 15 2.0306 - + 1 -20.5579 + 2 -1.3461 + 3 -0.7142 + 4 -0.5709 + 5 -0.4982 + 6 0.2130 + 7 0.3068 + 8 1.0315 + 9 1.1334 + 10 1.1680 + 11 1.1785 + 12 1.3851 + 13 1.4313 + 14 2.0205 + 15 2.0306 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.346128D+00 Symmetry=a1 - MO Center= 6.6D-18, -1.1D-36, -1.2D-01, r^2= 5.0D-01 + MO Center= -3.3D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475755 1 O s 6 0.435332 1 O s 1 -0.209530 1 O s - + Vector 3 Occ=2.000000D+00 E=-7.141679D-01 Symmetry=b1 - MO Center= 0.0D+00, 4.2D-38, -1.6D-01, r^2= 7.6D-01 + MO Center= 2.8D-17, 1.6D-36, 1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508920 1 O px 7 0.303908 1 O px - 16 0.232430 2 H s 18 -0.232430 3 H s - + 16 -0.232430 2 H s 18 0.232430 3 H s + Vector 4 Occ=2.000000D+00 E=-5.708579D-01 Symmetry=a1 - MO Center= -7.8D-18, 2.6D-40, 1.2D-01, r^2= 6.8D-01 + MO Center= 3.5D-18, -1.5D-37, -1.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557722 1 O pz 9 0.404797 1 O pz - 6 0.325499 1 O s 2 0.163692 1 O s - + 6 -0.325499 1 O s 2 -0.163692 1 O s + Vector 5 Occ=2.000000D+00 E=-4.982203D-01 Symmetry=b2 - MO Center= 1.8D-68, 8.2D-35, 3.3D-02, r^2= 6.0D-01 + MO Center= -3.1D-68, -8.5D-36, -3.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639273 1 O py 8 0.511828 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.130007D-01 Symmetry=a1 - MO Center= 1.1D-16, -4.1D-38, -7.1D-01, r^2= 2.6D+00 + MO Center= -1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.439633 1 O s 17 -1.051433 2 H s - 19 -1.051433 3 H s 9 -0.502659 1 O pz - 5 -0.211938 1 O pz - + 19 -1.051433 3 H s 9 0.502659 1 O pz + 5 0.211938 1 O pz + Vector 7 Occ=0.000000D+00 E= 3.068481D-01 Symmetry=b1 - MO Center= -8.9D-16, -3.6D-39, -6.8D-01, r^2= 2.7D+00 + MO Center= 1.1D-16, 5.3D-51, 6.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.413256 2 H s 19 1.413256 3 H s + 17 1.413256 2 H s 19 -1.413256 3 H s 7 0.840660 1 O px 3 0.325708 1 O px - + Vector 8 Occ=0.000000D+00 E= 1.031501D+00 Symmetry=b1 - MO Center= 2.8D-17, 2.7D-51, -8.5D-02, r^2= 1.4D+00 + MO Center= 2.8D-17, -1.0D-37, 8.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.839416 2 H s 18 -0.839416 3 H s - 7 -0.708400 1 O px 17 -0.421204 2 H s - 19 0.421204 3 H s 12 -0.344570 1 O dxz - + 7 0.708400 1 O px 17 -0.421203 2 H s + 19 0.421203 3 H s 12 -0.344570 1 O dxz + Vector 9 Occ=0.000000D+00 E= 1.133407D+00 Symmetry=a1 - MO Center= 6.4D-17, -3.5D-37, 1.9D-01, r^2= 1.5D+00 + MO Center= -8.3D-17, -2.2D-37, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.586377 1 O s 2 -0.899337 1 O s - 9 0.756144 1 O pz 16 0.516603 2 H s - 18 0.516603 3 H s 5 -0.473914 1 O pz - 17 -0.436087 2 H s 19 -0.436087 3 H s + 6 1.586376 1 O s 2 -0.899337 1 O s + 9 -0.756144 1 O pz 16 0.516603 2 H s + 18 0.516603 3 H s 5 0.473913 1 O pz + 17 -0.436088 2 H s 19 -0.436088 3 H s 13 -0.376080 1 O dyy 15 -0.317382 1 O dzz - + Vector 10 Occ=0.000000D+00 E= 1.168018D+00 Symmetry=b2 - MO Center= 2.9D-67, 1.1D-33, 5.0D-02, r^2= 1.1D+00 + MO Center= -2.5D-68, 9.2D-35, -5.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.035881 1 O py 4 -0.962968 1 O py - + 8 -1.035881 1 O py 4 0.962968 1 O py + Vector 11 Occ=0.000000D+00 E= 1.178525D+00 Symmetry=a1 - MO Center= -6.4D-17, -3.4D-35, -1.5D-01, r^2= 1.1D+00 + MO Center= 8.2D-17, 2.0D-35, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.731340 1 O pz 16 0.694868 2 H s - 18 0.694868 3 H s 6 -0.407889 1 O s - 17 -0.369112 2 H s 19 -0.369112 3 H s - 9 -0.314766 1 O pz 10 0.249048 1 O dxx - + 5 0.731340 1 O pz 16 -0.694868 2 H s + 18 -0.694868 3 H s 6 0.407890 1 O s + 17 0.369112 2 H s 19 0.369112 3 H s + 9 -0.314766 1 O pz 10 -0.249048 1 O dxx + Vector 12 Occ=0.000000D+00 E= 1.385061D+00 Symmetry=b1 - MO Center= -9.7D-17, 2.1D-50, -1.6D-02, r^2= 1.4D+00 + MO Center= 1.3D-16, 1.1D-37, 1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.540791 1 O px 3 -1.040280 1 O px - 17 -0.934634 2 H s 19 0.934634 3 H s - + 17 0.934634 2 H s 19 -0.934634 3 H s + Vector 13 Occ=0.000000D+00 E= 1.431314D+00 Symmetry=a1 - MO Center= 1.5D-16, -1.0D-33, -4.6D-01, r^2= 1.4D+00 + MO Center= 2.4D-16, -7.6D-35, 4.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.637028 1 O s 2 -1.443025 1 O s - 9 -1.158843 1 O pz 17 -0.811841 2 H s + 9 1.158843 1 O pz 17 -0.811841 2 H s 19 -0.811841 3 H s 10 -0.643955 1 O dxx - 5 0.501148 1 O pz 15 -0.403632 1 O dzz + 5 -0.501148 1 O pz 15 -0.403632 1 O dzz 16 -0.301883 2 H s 18 -0.301883 3 H s - + Vector 14 Occ=0.000000D+00 E= 2.020476D+00 Symmetry=a1 - MO Center= -5.9D-18, -9.2D-35, 1.0D-01, r^2= 6.2D-01 + MO Center= -1.3D-18, -4.1D-35, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011221 1 O dzz 10 -0.564544 1 O dxx 13 -0.384622 1 O dyy 6 -0.233996 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.030619D+00 Symmetry=a2 - MO Center= 6.3D-68, 1.6D-34, 5.3D-02, r^2= 6.1D-01 + MO Center= -4.1D-68, 1.6D-34, -5.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.02061689 + x = 0.00000000 y = 0.00000000 z = 0.02061698 moments of inertia (a.u.) ------------------ - 2.103808162689 0.000000000000 0.000000000000 - 0.000000000000 6.195371954108 0.000000000000 - 0.000000000000 0.000000000000 4.091563791419 - + 2.103807517277 0.000000000000 0.000000000000 + 0.000000000000 6.195371737240 0.000000000000 + 0.000000000000 0.000000000000 4.091564219963 + Mulliken analysis of the total density -------------------------------------- @@ -8496,27 +8508,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 2 H 1 0.57 0.47 0.10 3 H 1 0.57 0.47 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.865370 0.000000 -1.161097 - + 1 0 0 1 0.865370 0.000000 1.161098 + 2 2 0 0 -3.053442 0.000000 4.059796 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.357360 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.259951 0.000000 2.015241 - + 2 0 0 2 -4.259952 0.000000 2.015241 - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 0.90 grad=-2.9D-05 hess= 1.5D-05 energy= -76.010746 mode=accept @@ -8525,50 +8537,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 7 -------- - - + + Geometry "geometry" -> "h2o_c2v" -------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.05329330 - 2 H 1.0000 0.75394257 0.00000000 -0.52038626 - 3 H 1.0000 -0.75394257 0.00000000 -0.52038626 - + 1 O 8.0000 0.00000000 0.00000000 -0.05329324 + 2 H 1.0000 -0.75394261 0.00000000 0.52038623 + 3 H 1.0000 0.75394261 0.00000000 0.52038623 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.2880028590 + + Effective nuclear repulsion energy (a.u.) 9.2880030469 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.1610970060 - + 0.0000000000 0.0000000000 1.1610977820 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -8577,8 +8589,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -8593,21 +8605,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - + The SCF is already converged - Total SCF energy = -76.010746467301 + Total SCF energy = -76.010746467328 NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -8618,10 +8630,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.100710 0.000000 0.000000 0.000167 - 2 H 1.424745 0.000000 -0.983387 0.000008 0.000000 -0.000084 - 3 H -1.424745 0.000000 -0.983387 -0.000008 0.000000 -0.000084 - + 1 O 0.000000 0.000000 -0.100710 0.000000 0.000000 -0.000167 + 2 H -1.424745 0.000000 0.983387 -0.000008 0.000000 0.000083 + 3 H 1.424745 0.000000 0.983387 0.000008 0.000000 0.000083 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -8632,7 +8644,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -76.01074647 -1.4D-05 0.00006 0.00005 0.00368 0.00630 3.3 +@ 7 -76.01074647 -1.4D-05 0.00006 0.00005 0.00368 0.00629 7.8 ok ok Internal coordinate gradient before constraints @@ -8644,13 +8656,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94738 0.00006 2*Stretch OH2 3 1 0.94738 0.00006 - 3 Bend HOH 3 1 2 105.46454 -0.00006 - + 3 Bend HOH 3 1 2 105.46455 -0.00006 + Internal coordinate gradient after constraints @@ -8660,17 +8672,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94738 0.00006 2*Stretch OH2 3 1 0.94738 0.00000 - 3 Bend HOH 3 1 2 105.46454 -0.00006 - + 3 Bend HOH 3 1 2 105.46455 -0.00006 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -8679,8 +8691,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -8695,36 +8707,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 3.4s + + Forming initial guess at 7.8s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 3.4s + + Starting SCF solution at 7.9s @@ -8740,9 +8752,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11192 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -8751,174 +8763,174 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0107464925 4.35D-04 1.77D-04 1.3 - 2 -76.0107465066 7.75D-06 4.14D-06 1.3 + 1 -76.0107464925 4.35D-04 1.77D-04 2.3 + 2 -76.0107465066 7.74D-06 4.14D-06 2.3 Final RHF results ------------------ - Total SCF energy = -76.010746506587 - One-electron energy = -123.223542849422 - Two-electron energy = 37.924520080020 - Nuclear repulsion energy = 9.288276262814 + Total SCF energy = -76.010746506588 + One-electron energy = -123.223542992382 + Two-electron energy = 37.924520142823 + Nuclear repulsion energy = 9.288276342971 Time for solution = 0.0s - + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- 1 - 1 -20.5579 - 2 -1.3461 - 3 -0.7143 - 4 -0.5708 - 5 -0.4982 - 6 0.2130 - 7 0.3069 - 8 1.0317 - 9 1.1334 - 10 1.1680 - 11 1.1784 - 12 1.3851 - 13 1.4312 - 14 2.0206 - 15 2.0306 - + 1 -20.5579 + 2 -1.3461 + 3 -0.7143 + 4 -0.5708 + 5 -0.4982 + 6 0.2130 + 7 0.3069 + 8 1.0317 + 9 1.1334 + 10 1.1680 + 11 1.1784 + 12 1.3851 + 13 1.4312 + 14 2.0206 + 15 2.0306 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.346117D+00 Symmetry=a1 - MO Center= 6.6D-18, -1.1D-36, -1.2D-01, r^2= 5.0D-01 + MO Center= -2.3D-17, 2.7D-35, 1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475760 1 O s 6 0.435333 1 O s 1 -0.209533 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.142506D-01 Symmetry=b1 - MO Center= -2.1D-17, 4.9D-38, -1.6D-01, r^2= 7.6D-01 + + Vector 3 Occ=2.000000D+00 E=-7.142507D-01 Symmetry=b1 + MO Center= 6.9D-18, 1.6D-36, 1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508910 1 O px 7 0.303875 1 O px - 16 0.232449 2 H s 18 -0.232449 3 H s - + 16 -0.232449 2 H s 18 0.232449 3 H s + Vector 4 Occ=2.000000D+00 E=-5.707942D-01 Symmetry=a1 - MO Center= -5.2D-18, 3.1D-40, 1.2D-01, r^2= 6.8D-01 + MO Center= -8.7D-19, -1.5D-37, -1.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557769 1 O pz 9 0.404862 1 O pz - 6 0.325427 1 O s 2 0.163642 1 O s - + 6 -0.325427 1 O s 2 -0.163642 1 O s + Vector 5 Occ=2.000000D+00 E=-4.982082D-01 Symmetry=b2 - MO Center= 1.8D-68, 8.2D-35, 3.3D-02, r^2= 6.0D-01 + MO Center= -3.1D-68, -8.5D-36, -3.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639267 1 O py 8 0.511835 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.130138D-01 Symmetry=a1 - MO Center= 0.0D+00, 4.1D-37, -7.1D-01, r^2= 2.6D+00 + MO Center= 1.1D-16, -9.9D-36, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.439803 1 O s 17 -1.051504 2 H s - 19 -1.051504 3 H s 9 -0.502510 1 O pz - 5 -0.211877 1 O pz - + 19 -1.051504 3 H s 9 0.502510 1 O pz + 5 0.211877 1 O pz + Vector 7 Occ=0.000000D+00 E= 3.068600D-01 Symmetry=b1 - MO Center= 4.4D-16, 2.1D-40, -6.8D-01, r^2= 2.7D+00 + MO Center= 6.7D-16, -5.3D-51, 6.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.413255 2 H s 19 -1.413255 3 H s - 7 -0.840764 1 O px 3 -0.325680 1 O px - + 17 1.413256 2 H s 19 -1.413256 3 H s + 7 0.840764 1 O px 3 0.325680 1 O px + Vector 8 Occ=0.000000D+00 E= 1.031681D+00 Symmetry=b1 - MO Center= -6.9D-17, 2.7D-51, -8.5D-02, r^2= 1.4D+00 + MO Center= -1.4D-17, -1.3D-51, 8.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.839457 2 H s 18 -0.839457 3 H s - 7 -0.708736 1 O px 17 -0.420851 2 H s + 7 0.708736 1 O px 17 -0.420851 2 H s 19 0.420851 3 H s 12 -0.344689 1 O dxz - + Vector 9 Occ=0.000000D+00 E= 1.133386D+00 Symmetry=a1 - MO Center= 3.8D-17, -4.0D-37, 1.9D-01, r^2= 1.5D+00 + MO Center= 4.5D-17, -1.2D-38, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.584256 1 O s 2 -0.898641 1 O s - 9 0.756011 1 O pz 16 0.517908 2 H s - 18 0.517908 3 H s 5 -0.472923 1 O pz + 9 -0.756011 1 O pz 16 0.517908 2 H s + 18 0.517908 3 H s 5 0.472923 1 O pz 17 -0.436515 2 H s 19 -0.436515 3 H s 13 -0.376006 1 O dyy 15 -0.317158 1 O dzz - + Vector 10 Occ=0.000000D+00 E= 1.168028D+00 Symmetry=b2 - MO Center= 2.9D-67, 1.1D-33, 5.0D-02, r^2= 1.1D+00 + MO Center= -2.5D-68, 9.2D-35, -5.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.035878 1 O py 4 -0.962972 1 O py - + 8 -1.035878 1 O py 4 0.962972 1 O py + Vector 11 Occ=0.000000D+00 E= 1.178433D+00 Symmetry=a1 - MO Center= 2.9D-17, -3.4D-35, -1.5D-01, r^2= 1.1D+00 + MO Center= -8.5D-17, 2.0D-35, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.731898 1 O pz 16 0.694059 2 H s - 18 0.694059 3 H s 6 -0.412123 1 O s - 17 -0.368020 2 H s 19 -0.368020 3 H s - 9 -0.315713 1 O pz 10 0.249675 1 O dxx - + 5 0.731898 1 O pz 16 -0.694059 2 H s + 18 -0.694059 3 H s 6 0.412123 1 O s + 17 0.368020 2 H s 19 0.368020 3 H s + 9 -0.315713 1 O pz 10 -0.249675 1 O dxx + Vector 12 Occ=0.000000D+00 E= 1.385103D+00 Symmetry=b1 - MO Center= 3.5D-17, 8.6D-50, -1.6D-02, r^2= 1.4D+00 + MO Center= -1.1D-16, 0.0D+00, 1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.540982 1 O px 3 -1.040308 1 O px - 17 -0.934672 2 H s 19 0.934672 3 H s - + 17 0.934672 2 H s 19 -0.934672 3 H s + Vector 13 Occ=0.000000D+00 E= 1.431199D+00 Symmetry=a1 - MO Center= -2.4D-16, -1.0D-33, -4.6D-01, r^2= 1.4D+00 + MO Center= -2.1D-16, -7.6D-35, 4.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.637626 1 O s 2 -1.443438 1 O s - 9 -1.158321 1 O pz 17 -0.812223 2 H s + 6 3.637627 1 O s 2 -1.443438 1 O s + 9 1.158321 1 O pz 17 -0.812223 2 H s 19 -0.812223 3 H s 10 -0.643896 1 O dxx - 5 0.501224 1 O pz 15 -0.403624 1 O dzz + 5 -0.501224 1 O pz 15 -0.403624 1 O dzz 16 -0.301247 2 H s 18 -0.301247 3 H s - + Vector 14 Occ=0.000000D+00 E= 2.020570D+00 Symmetry=a1 - MO Center= -4.8D-18, -9.2D-35, 1.0D-01, r^2= 6.2D-01 + MO Center= 1.2D-17, -4.2D-35, -1.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011296 1 O dzz 10 -0.564001 1 O dxx 13 -0.385230 1 O dyy 6 -0.234052 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.030583D+00 Symmetry=a2 - MO Center= 6.3D-68, 1.6D-34, 5.3D-02, r^2= 6.1D-01 + MO Center= -4.1D-68, 1.6D-34, -5.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.02087407 + x = 0.00000000 y = 0.00000000 z = 0.02087408 moments of inertia (a.u.) ------------------ - 2.102009256633 0.000000000000 0.000000000000 - 0.000000000000 6.195108236720 0.000000000000 - 0.000000000000 0.000000000000 4.093098980088 - + 2.102009201308 0.000000000000 0.000000000000 + 0.000000000000 6.195108130944 0.000000000000 + 0.000000000000 0.000000000000 4.093098929635 + Mulliken analysis of the total density -------------------------------------- @@ -8927,27 +8939,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 2 H 1 0.57 0.47 0.10 3 H 1 0.57 0.47 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.865124 0.000000 -1.163260 - + 1 0 0 1 0.865124 0.000000 1.163260 + 2 2 0 0 -3.052347 0.000000 4.061319 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.357302 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.260285 0.000000 2.014136 - - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-6.9D-08 hess= 3.0D-08 energy= -76.010747 mode=accept @@ -8956,50 +8968,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 8 -------- - - + + Geometry "geometry" -> "h2o_c2v" -------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.05312975 - 2 H 1.0000 0.75408400 0.00000000 -0.52030449 - 3 H 1.0000 -0.75408400 0.00000000 -0.52030449 - + 1 O 8.0000 0.00000000 0.00000000 -0.05312975 + 2 H 1.0000 -0.75408400 0.00000000 0.52030449 + 3 H 1.0000 0.75408400 0.00000000 0.52030449 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.2882762628 + + Effective nuclear repulsion energy (a.u.) 9.2882763430 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.1632604228 - + 0.0000000000 0.0000000000 1.1632604894 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -9008,8 +9020,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -9024,21 +9036,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - + The SCF is already converged - Total SCF energy = -76.010746506587 + Total SCF energy = -76.010746506588 NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -9049,10 +9061,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.000000 0.000000 0.100401 0.000000 0.000000 0.000041 - 2 H 1.425012 0.000000 -0.983233 0.000026 0.000000 -0.000020 - 3 H -1.425012 0.000000 -0.983233 -0.000026 0.000000 -0.000020 - + 1 O 0.000000 0.000000 -0.100401 0.000000 0.000000 -0.000041 + 2 H -1.425012 0.000000 0.983233 -0.000026 0.000000 0.000020 + 3 H 1.425012 0.000000 0.983233 0.000026 0.000000 0.000020 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -9063,7 +9075,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -76.01074651 -3.9D-08 0.00003 0.00002 0.00018 0.00031 3.5 +@ 8 -76.01074651 -3.9D-08 0.00003 0.00002 0.00018 0.00031 8.1 ok ok ok ok Internal coordinate gradient before constraints @@ -9075,13 +9087,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94735 0.00003 2*Stretch OH2 3 1 0.94735 0.00003 3 Bend HOH 3 1 2 105.49851 0.00000 - + Internal coordinate gradient after constraints @@ -9091,13 +9103,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94735 0.00003 2*Stretch OH2 3 1 0.94735 0.00000 3 Bend HOH 3 1 2 105.49851 0.00000 - + ---------------------- Optimization converged @@ -9106,7 +9118,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -76.01074651 -3.9D-08 0.00003 0.00002 0.00018 0.00031 3.5 +@ 8 -76.01074651 -3.9D-08 0.00003 0.00002 0.00018 0.00031 8.1 ok ok ok ok Internal coordinate gradient before constraints @@ -9118,13 +9130,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94735 0.00003 2*Stretch OH2 3 1 0.94735 0.00003 3 Bend HOH 3 1 2 105.49851 0.00000 - + Internal coordinate gradient after constraints @@ -9134,57 +9146,57 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94735 0.00003 2*Stretch OH2 3 1 0.94735 0.00000 3 Bend HOH 3 1 2 105.49851 0.00000 - - - + + + Geometry "geometry" -> "h2o_c2v" -------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.05312975 - 2 H 1.0000 0.75408400 0.00000000 -0.52030449 - 3 H 1.0000 -0.75408400 0.00000000 -0.52030449 - + 1 O 8.0000 0.00000000 0.00000000 -0.05312975 + 2 H 1.0000 -0.75408400 0.00000000 0.52030449 + 3 H 1.0000 0.75408400 0.00000000 0.52030449 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.2882762628 + + Effective nuclear repulsion energy (a.u.) 9.2882763430 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -1.1632604228 - + 0.0000000000 0.0000000000 1.1632604894 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (user) @@ -9193,13 +9205,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.94735 -0.25265 2*Stretch OH2 3 1 0.94735 -0.25265 3 Bend HOH 3 1 2 105.49851 -2.50149 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -9226,19 +9238,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 0.8s wall: 1.5s - - + Task times cpu: 1.4s wall: 4.4s + + NWChem Input Module ------------------- - - - - + + + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -9262,40 +9274,40 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Energy Minimization ------------------- - + Names of Z-matrix variables 1 OH1 2 OH2 3 HOH - + Variables with the same non-blank name are constrained to be equal - + Number of frozen variables = 1 Frozen variables = 2 - + Using old Hessian from previous optimization -------- Step 0 -------- - - + + Geometry "geometry" -> "h2o_cs" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.13347837 0.02292327 0.00000000 - 2 H 1.0000 -0.60712127 0.83625726 0.00000000 - 3 H 1.0000 -0.46070568 -1.01964343 0.00000000 - + 1 O 8.0000 -0.13347837 -0.02292327 0.00000000 + 2 H 1.0000 0.60712127 -0.83625726 0.00000000 + 3 H 1.0000 0.46070568 1.01964343 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.6606592457 @@ -9304,23 +9316,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 3 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -9329,8 +9341,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -9345,22 +9357,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a' 15 a" 4 - - Forming initial guess at 3.5s + + Forming initial guess at 8.1s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated @@ -9369,17 +9381,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a" 5 a' 6 a' 7 a' 8 a' 9 a' 10 a' 11 a' 12 a' 13 a' 14 a' 15 a' - - Starting SCF solution at 3.5s + + Starting SCF solution at 8.1s @@ -9395,9 +9407,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11192 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -9406,184 +9418,184 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.2220228169 2.25D+00 9.67D-01 1.4 - 2 -75.7227421024 1.65D+00 7.51D-01 1.4 - 3 -75.8675906098 1.06D+00 5.65D-01 1.4 - 4 -75.9346932867 3.80D-01 2.01D-01 1.4 - 5 -75.9489169106 1.47D-01 4.67D-02 1.4 - 6 -75.9507055972 4.34D-03 2.22D-03 1.4 - 7 -75.9507070997 1.41D-05 5.19D-06 1.4 + 1 -75.2220228129 2.25D+00 9.67D-01 2.4 + 2 -75.7227421018 1.65D+00 7.51D-01 2.4 + 3 -75.8675906091 1.06D+00 5.65D-01 2.4 + 4 -75.9346932866 3.80D-01 2.01D-01 2.4 + 5 -75.9489169106 1.47D-01 4.67D-02 2.4 + 6 -75.9507055972 4.34D-03 2.22D-03 2.5 + 7 -75.9507070997 1.41D-05 5.19D-06 2.5 Final RHF results ------------------ - Total SCF energy = -75.950707099733 - One-electron energy = -120.231678071071 - Two-electron energy = 36.620311725632 + Total SCF energy = -75.950707099735 + One-electron energy = -120.231678071073 + Two-electron energy = 36.620311725633 Nuclear repulsion energy = 7.660659245706 Time for solution = 0.1s - + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - + Final eigenvalues ----------------- 1 - 1 -20.5927 - 2 -1.2647 - 3 -0.6207 - 4 -0.5287 - 5 -0.4888 - 6 0.1570 - 7 0.2478 - 8 0.9462 - 9 0.9913 - 10 1.1379 - 11 1.1683 - 12 1.3618 - 13 1.4066 - 14 2.0686 - 15 2.0711 - + 1 -20.5927 + 2 -1.2647 + 3 -0.6207 + 4 -0.5287 + 5 -0.4888 + 6 0.1570 + 7 0.2478 + 8 0.9462 + 9 0.9913 + 10 1.1379 + 11 1.1683 + 12 1.3618 + 13 1.4066 + 14 2.0686 + 15 2.0711 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.264661D+00 Symmetry=a' - MO Center= 1.2D-02, 3.5D-02, 0.0D+00, r^2= 5.3D-01 + MO Center= -1.2D-02, -3.5D-02, 0.0D+00, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.500309 1 O s 2 0.486677 1 O s 1 -0.216150 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.207344D-01 Symmetry=a' - MO Center= -1.1D-01, -3.4D-04, 0.0D+00, r^2= 9.7D-01 + MO Center= 1.1D-01, 3.4D-04, 0.0D+00, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.462603 1 O py 8 0.320460 1 O py - 16 0.231371 2 H s 18 -0.188563 3 H s - 17 0.161153 2 H s 19 -0.150180 3 H s - + 16 -0.231371 2 H s 18 0.188563 3 H s + 17 -0.161153 2 H s 19 0.150180 3 H s + Vector 4 Occ=2.000000D+00 E=-5.287008D-01 Symmetry=a' - MO Center= 8.1D-02, -5.1D-02, 0.0D+00, r^2= 8.7D-01 + MO Center= -8.1D-02, 5.1D-02, 0.0D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.521715 1 O px 7 0.396740 1 O px - 6 0.266728 1 O s 18 -0.171439 3 H s - 19 -0.167431 3 H s - + 6 -0.266728 1 O s 18 0.171439 3 H s + 19 0.167431 3 H s + Vector 5 Occ=2.000000D+00 E=-4.887621D-01 Symmetry=a" - MO Center= 1.2D-01, 2.3D-02, 0.0D+00, r^2= 5.9D-01 + MO Center= -1.2D-01, -2.3D-02, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.646761 1 O pz 9 0.504077 1 O pz - + Vector 6 Occ=0.000000D+00 E= 1.570309D-01 Symmetry=a' - MO Center= -5.3D-01, -3.8D-01, 0.0D+00, r^2= 2.4D+00 + MO Center= 5.3D-01, 3.8D-01, 0.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.983861 1 O s 19 -0.973582 3 H s - 17 -0.713160 2 H s 7 -0.476630 1 O px - 3 -0.270715 1 O px 8 -0.172422 1 O py - + 17 -0.713160 2 H s 7 0.476630 1 O px + 3 0.270715 1 O px 8 0.172422 1 O py + Vector 7 Occ=0.000000D+00 E= 2.477580D-01 Symmetry=a' - MO Center= -5.9D-01, 2.9D-01, 0.0D+00, r^2= 2.5D+00 + MO Center= 5.9D-01, -2.9D-01, 0.0D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.249648 2 H s 19 -0.831774 3 H s - 8 -0.721886 1 O py 4 -0.365903 1 O py - 6 -0.290665 1 O s 7 0.176868 1 O px - + 8 0.721886 1 O py 4 0.365903 1 O py + 6 -0.290665 1 O s 7 -0.176868 1 O px + Vector 8 Occ=0.000000D+00 E= 9.461980D-01 Symmetry=a' - MO Center= -4.2D-01, -9.8D-01, 0.0D+00, r^2= 1.2D+00 + MO Center= 4.2D-01, 9.8D-01, 0.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.175256 3 H s 18 -1.168097 3 H s - 6 -0.555818 1 O s 2 0.249170 1 O s - 11 -0.216813 1 O dxy 4 -0.208199 1 O py + 19 -1.175256 3 H s 18 1.168097 3 H s + 6 0.555818 1 O s 2 -0.249170 1 O s + 11 0.216813 1 O dxy 4 -0.208199 1 O py 3 -0.189248 1 O px - + Vector 9 Occ=0.000000D+00 E= 9.912633D-01 Symmetry=a' - MO Center= -5.0D-01, 7.3D-01, 0.0D+00, r^2= 1.1D+00 + MO Center= 5.0D-01, -7.3D-01, 0.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.182748 2 H s 17 -1.036614 2 H s 6 0.509973 1 O s 2 -0.270411 1 O s - 11 -0.266902 1 O dxy 3 0.236975 1 O px - + 11 -0.266902 1 O dxy 3 -0.236975 1 O px + Vector 10 Occ=0.000000D+00 E= 1.137934D+00 Symmetry=a' - MO Center= 6.3D-01, 5.4D-02, 0.0D+00, r^2= 1.1D+00 + MO Center= -6.3D-01, -5.4D-02, 0.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.025560 1 O s 2 -1.013081 1 O s - 3 -0.682278 1 O px 7 0.607552 1 O px + 3 0.682278 1 O px 7 -0.607552 1 O px 10 -0.366295 1 O dxx 13 -0.356332 1 O dyy 15 -0.347868 1 O dzz 17 -0.244712 2 H s 19 -0.241611 3 H s - + Vector 11 Occ=0.000000D+00 E= 1.168291D+00 Symmetry=a" - MO Center= 1.3D-01, 2.3D-02, 0.0D+00, r^2= 1.1D+00 + MO Center= -1.3D-01, -2.3D-02, 0.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.039802 1 O pz 5 -0.957989 1 O pz - + 9 -1.039802 1 O pz 5 0.957989 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.361788D+00 Symmetry=a' - MO Center= 2.4D-01, 7.1D-02, 0.0D+00, r^2= 1.2D+00 + MO Center= -2.4D-01, -7.1D-02, 0.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.452383 1 O py 4 -0.979910 1 O py - 17 -0.588401 2 H s 19 0.446791 3 H s - 11 0.201501 1 O dxy 6 0.193259 1 O s + 17 0.588401 2 H s 19 -0.446791 3 H s + 11 -0.201501 1 O dxy 6 -0.193259 1 O s 7 -0.175074 1 O px - + Vector 13 Occ=0.000000D+00 E= 1.406637D+00 Symmetry=a' - MO Center= -3.8D-01, -2.5D-02, 0.0D+00, r^2= 1.2D+00 + MO Center= 3.8D-01, 2.5D-02, 0.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.699215 1 O s 2 -1.179319 1 O s - 7 -1.120609 1 O px 3 0.652908 1 O px + 7 1.120609 1 O px 3 -0.652908 1 O px 17 -0.590769 2 H s 13 -0.582357 1 O dyy 19 -0.411055 3 H s 10 -0.351797 1 O dxx 18 -0.341372 3 H s 16 -0.302291 2 H s - + Vector 14 Occ=0.000000D+00 E= 2.068573D+00 Symmetry=a' - MO Center= 1.7D-01, 2.5D-02, 0.0D+00, r^2= 6.2D-01 + MO Center= -1.7D-01, -2.5D-02, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.993987 1 O dxx 13 -0.532500 1 O dyy 15 -0.413170 1 O dzz 11 0.323672 1 O dxy - + Vector 15 Occ=0.000000D+00 E= 2.071064D+00 Symmetry=a" - MO Center= 1.3D-01, 1.9D-02, 0.0D+00, r^2= 6.1D-01 + MO Center= -1.3D-01, -1.9D-02, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.678058 1 O dyz 12 -0.428927 1 O dxz - + center of mass -------------- - x = 0.11109185 y = 0.01907866 z = 0.00000000 + x = -0.11109185 y = -0.01907866 z = 0.00000000 moments of inertia (a.u.) ------------------ 6.282129656848 0.000000000000 0.000000000000 0.000000000000 2.885850305865 0.000000000000 0.000000000000 0.000000000000 9.167979962713 - + Mulliken analysis of the total density -------------------------------------- @@ -9592,32 +9604,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.80 2.00 0.91 2.73 0.99 2.12 0.05 2 H 1 0.58 0.40 0.18 3 H 1 0.61 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 -0.882925 0.000000 0.000000 - 1 0 1 0 -0.110390 0.000000 0.000000 + + 1 1 0 0 0.882925 0.000000 0.000000 + 1 0 1 0 0.110390 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -4.546594 0.000000 2.583229 2 1 1 0 -0.109010 0.000000 -0.048124 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -2.624314 0.000000 6.225089 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.650775 0.000000 0.000000 - - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -9628,21 +9640,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.252238 0.043319 0.000000 0.119030 0.033625 0.000000 - 2 H -1.147293 1.580297 0.000000 -0.062924 0.086487 0.000000 - 3 H -0.870607 -1.926847 0.000000 -0.056106 -0.120112 0.000000 - + 1 O -0.252238 -0.043319 0.000000 -0.119030 -0.033625 0.000000 + 2 H 1.147293 -1.580297 0.000000 0.062924 -0.086487 0.000000 + 3 H 0.870607 1.926847 0.000000 0.056106 0.120112 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.01 | + | WALL | 0.00 | 0.02 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -75.95070710 0.0D+00 0.10631 0.06183 0.00000 0.00000 3.6 +@ 0 -75.95070710 0.0D+00 0.10631 0.06183 0.00000 0.00000 8.6 Internal coordinate gradient before constraints @@ -9654,13 +9666,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 1.10000 0.10631 2*Stretch OH2 3 1 1.20000 0.13214 3 Bend HOH 3 1 2 108.00000 0.01287 - + Internal coordinate gradient after constraints @@ -9670,17 +9682,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 1.10000 0.10631 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 108.00000 0.01287 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -9689,8 +9701,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -9705,34 +9717,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a' 15 a" 4 - - Forming initial guess at 3.6s + + Forming initial guess at 8.6s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - - Starting SCF solution at 3.6s + + Starting SCF solution at 8.6s @@ -9748,9 +9760,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11192 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -9759,183 +9771,183 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9644397257 1.98D-01 7.85D-02 1.5 - 2 -75.9674039638 1.77D-02 8.32D-03 1.5 - 3 -75.9674470712 8.09D-05 2.76D-05 1.5 + 1 -75.9644396113 1.98D-01 7.85D-02 2.6 + 2 -75.9674036085 1.77D-02 8.32D-03 2.6 + 3 -75.9674467125 8.09D-05 2.76D-05 2.6 Final RHF results ------------------ - Total SCF energy = -75.967447071219 - One-electron energy = -120.964539445727 - Two-electron energy = 36.926429868440 - Nuclear repulsion energy = 8.070662506069 + Total SCF energy = -75.967446712467 + One-electron energy = -120.964508553878 + Two-electron energy = 36.926416650727 + Nuclear repulsion energy = 8.070645190684 + + Time for solution = 0.1s - Time for solution = 0.0s - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - + Final eigenvalues ----------------- 1 - 1 -20.5875 - 2 -1.2901 - 3 -0.6400 - 4 -0.5446 - 5 -0.4936 - 6 0.1646 - 7 0.2668 - 8 0.9370 - 9 1.0646 - 10 1.1371 - 11 1.1664 - 12 1.3556 - 13 1.4410 - 14 2.0438 - 15 2.0606 - + 1 -20.5875 + 2 -1.2901 + 3 -0.6400 + 4 -0.5446 + 5 -0.4936 + 6 0.1646 + 7 0.2668 + 8 0.9370 + 9 1.0646 + 10 1.1371 + 11 1.1664 + 12 1.3556 + 13 1.4410 + 14 2.0438 + 15 2.0606 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.290132D+00 Symmetry=a' - MO Center= -1.1D-02, 9.4D-02, 0.0D+00, r^2= 5.2D-01 + + Vector 2 Occ=2.000000D+00 E=-1.290131D+00 Symmetry=a' + MO Center= 1.1D-02, -9.4D-02, 0.0D+00, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.482385 1 O s 6 0.482409 1 O s + 2 0.482385 1 O s 6 0.482410 1 O s 1 -0.213783 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.399867D-01 Symmetry=a' - MO Center= -7.0D-02, 2.0D-02, 0.0D+00, r^2= 8.8D-01 + + Vector 3 Occ=2.000000D+00 E=-6.399858D-01 Symmetry=a' + MO Center= 7.0D-02, -2.0D-02, 0.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.448566 1 O py 8 0.297943 1 O py - 16 0.249709 2 H s 3 -0.218329 1 O px - 18 -0.164721 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.445778D-01 Symmetry=a' - MO Center= 8.1D-02, -6.6D-02, 0.0D+00, r^2= 8.7D-01 + 4 0.448567 1 O py 8 0.297944 1 O py + 16 -0.249708 2 H s 3 -0.218326 1 O px + 18 0.164722 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.445774D-01 Symmetry=a' + MO Center= -8.1D-02, 6.6D-02, 0.0D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.491964 1 O px 7 0.370551 1 O px - 6 0.268137 1 O s 18 -0.196837 3 H s - 19 -0.185787 3 H s 4 0.182855 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.936361D-01 Symmetry=a" - MO Center= 1.2D-01, 6.2D-02, 0.0D+00, r^2= 5.9D-01 + 3 0.491966 1 O px 7 0.370552 1 O px + 6 -0.268137 1 O s 18 0.196836 3 H s + 19 0.185787 3 H s 4 0.182852 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.936359D-01 Symmetry=a" + MO Center= -1.2D-01, -6.2D-02, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.645713 1 O pz 9 0.505088 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.645700D-01 Symmetry=a' - MO Center= -5.4D-01, -5.6D-01, 0.0D+00, r^2= 2.2D+00 + + Vector 6 Occ=0.000000D+00 E= 1.645699D-01 Symmetry=a' + MO Center= 5.4D-01, 5.6D-01, 0.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.066816 3 H s 6 -0.990542 1 O s - 17 0.596490 2 H s 7 0.460224 1 O px - 8 0.279855 1 O py 3 0.245492 1 O px - 4 0.179489 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.668297D-01 Symmetry=a' - MO Center= -6.8D-01, 5.3D-01, 0.0D+00, r^2= 2.3D+00 + 19 -1.066814 3 H s 6 0.990542 1 O s + 17 -0.596494 2 H s 7 0.460225 1 O px + 8 0.279852 1 O py 3 0.245493 1 O px + 4 0.179487 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.668289D-01 Symmetry=a' + MO Center= 6.8D-01, -5.3D-01, 0.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.511608 2 H s 19 -0.720915 3 H s - 8 -0.687991 1 O py 6 -0.583661 1 O s - 4 -0.327471 1 O py 7 0.275593 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.369611D-01 Symmetry=a' - MO Center= -3.8D-01, -8.3D-01, 0.0D+00, r^2= 1.4D+00 + 17 1.511598 2 H s 19 -0.720918 3 H s + 8 0.687993 1 O py 6 -0.583650 1 O s + 4 0.327473 1 O py 7 -0.275590 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.369614D-01 Symmetry=a' + MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.163969 3 H s 18 -1.124186 3 H s - 6 -0.527663 1 O s 16 0.307193 2 H s - 17 -0.288708 2 H s 11 -0.255083 1 O dxy - 2 0.217639 1 O s 4 -0.196921 1 O py - 3 -0.158028 1 O px 7 0.157545 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.064613D+00 Symmetry=a' - MO Center= -4.1D-01, 4.2D-01, 0.0D+00, r^2= 1.3D+00 + 19 -1.163970 3 H s 18 1.124186 3 H s + 6 0.527660 1 O s 16 -0.307192 2 H s + 17 0.288710 2 H s 11 0.255083 1 O dxy + 2 -0.217638 1 O s 4 -0.196921 1 O py + 3 -0.158027 1 O px 7 0.157542 1 O px + + Vector 9 Occ=0.000000D+00 E= 1.064610D+00 Symmetry=a' + MO Center= 4.1D-01, -4.2D-01, 0.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.144934 2 H s 6 0.823571 1 O s - 17 -0.819326 2 H s 2 -0.489376 1 O s - 8 -0.333602 1 O py 19 -0.299041 3 H s - 18 0.269960 3 H s 15 -0.243047 1 O dzz - 11 -0.229604 1 O dxy 3 0.222565 1 O px - + 16 1.144935 2 H s 6 0.823554 1 O s + 17 -0.819335 2 H s 2 -0.489365 1 O s + 8 0.333592 1 O py 19 -0.299036 3 H s + 18 0.269960 3 H s 15 -0.243043 1 O dzz + 11 -0.229604 1 O dxy 3 -0.222573 1 O px + Vector 10 Occ=0.000000D+00 E= 1.137067D+00 Symmetry=a' - MO Center= 6.2D-01, 1.2D-01, 0.0D+00, r^2= 1.0D+00 + MO Center= -6.2D-01, -1.2D-01, 0.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.869214 1 O s 2 -0.922145 1 O s - 3 -0.736700 1 O px 7 0.618371 1 O px - 10 -0.352681 1 O dxx 13 -0.342340 1 O dyy - 15 -0.307227 1 O dzz 19 -0.189133 3 H s - + 6 1.869227 1 O s 2 -0.922153 1 O s + 3 0.736696 1 O px 7 -0.618372 1 O px + 10 -0.352682 1 O dxx 13 -0.342341 1 O dyy + 15 -0.307231 1 O dzz 19 -0.189137 3 H s + Vector 11 Occ=0.000000D+00 E= 1.166351D+00 Symmetry=a" - MO Center= 1.4D-01, 6.0D-02, 0.0D+00, r^2= 1.1D+00 + MO Center= -1.4D-01, -6.0D-02, 0.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.039233 1 O pz 5 -0.958686 1 O pz - + 9 -1.039233 1 O pz 5 0.958686 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.355568D+00 Symmetry=a' - MO Center= 1.6D-01, 1.8D-01, 0.0D+00, r^2= 1.3D+00 + MO Center= -1.6D-01, -1.8D-01, 0.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.433666 1 O py 4 -0.991571 1 O py - 17 -0.818410 2 H s 6 0.471332 1 O s - 19 0.470118 3 H s 7 -0.235908 1 O px - 2 -0.183831 1 O s - - Vector 13 Occ=0.000000D+00 E= 1.440959D+00 Symmetry=a' - MO Center= -3.6D-01, 5.1D-03, 0.0D+00, r^2= 1.2D+00 + 8 1.433667 1 O py 4 -0.991571 1 O py + 17 0.818401 2 H s 6 -0.471321 1 O s + 19 -0.470118 3 H s 7 -0.235906 1 O px + 2 0.183826 1 O s + + Vector 13 Occ=0.000000D+00 E= 1.440958D+00 Symmetry=a' + MO Center= 3.6D-01, -5.1D-03, 0.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.888193 1 O s 2 -1.214248 1 O s - 7 -1.190783 1 O px 17 -0.741337 2 H s - 3 0.607322 1 O px 13 -0.597650 1 O dyy - 18 -0.414858 3 H s 10 -0.378633 1 O dxx - 19 -0.353284 3 H s 16 -0.341497 2 H s - - Vector 14 Occ=0.000000D+00 E= 2.043834D+00 Symmetry=a' - MO Center= 1.8D-01, 6.2D-02, 0.0D+00, r^2= 6.2D-01 + 6 2.888184 1 O s 2 -1.214246 1 O s + 7 1.190782 1 O px 17 -0.741330 2 H s + 3 -0.607324 1 O px 13 -0.597649 1 O dyy + 18 -0.414856 3 H s 10 -0.378632 1 O dxx + 19 -0.353286 3 H s 16 -0.341496 2 H s + + Vector 14 Occ=0.000000D+00 E= 2.043835D+00 Symmetry=a' + MO Center= -1.8D-01, -6.2D-02, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.965870 1 O dxx 13 -0.617039 1 O dyy - 11 0.420503 1 O dxy 15 -0.301514 1 O dzz - + 10 0.965871 1 O dxx 13 -0.617037 1 O dyy + 11 0.420499 1 O dxy 15 -0.301517 1 O dzz + Vector 15 Occ=0.000000D+00 E= 2.060604D+00 Symmetry=a" - MO Center= 1.4D-01, 5.2D-02, 0.0D+00, r^2= 6.1D-01 + MO Center= -1.4D-01, -5.2D-02, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.535875 1 O dyz 12 -0.800189 1 O dxz - + 14 1.535881 1 O dyz 12 -0.800177 1 O dxz + center of mass -------------- - x = 0.12001949 y = 0.07866361 z = 0.00000000 + x = -0.12002019 y = -0.07866141 z = 0.00000000 moments of inertia (a.u.) ------------------ - 5.447649150457 -0.408483539153 0.000000000000 - -0.408483539153 2.941397377313 0.000000000000 - 0.000000000000 0.000000000000 8.389046527770 - + 5.447670711784 -0.408469970328 0.000000000000 + -0.408469970328 2.941403764343 0.000000000000 + 0.000000000000 0.000000000000 8.389074476127 + Mulliken analysis of the total density -------------------------------------- @@ -9944,79 +9956,79 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.91 2.77 0.98 2.09 0.06 2 H 1 0.57 0.45 0.12 3 H 1 0.62 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 -0.912658 0.000000 0.075101 - 1 0 1 0 -0.148236 0.000000 0.501239 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.435240 0.000000 2.631711 - 2 1 1 0 -0.041672 0.000000 0.336170 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.950187 0.000000 5.411982 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.578282 0.000000 0.000000 - - Parallel integral file used 3 records with 0 large values + 1 1 0 0 0.912658 0.000000 -0.075107 + 1 0 1 0 0.148235 0.000000 -0.501220 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.435243 0.000000 2.631717 + 2 1 1 0 -0.041674 0.000000 0.336157 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.950180 0.000000 5.412002 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.578285 0.000000 0.000000 + + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-2.3D-02 hess= 6.0D-03 energy= -75.967447 mode=downhill - new step= 1.90 predicted energy= -75.972314 + new step= 1.90 predicted energy= -75.972315 -------- Step 1 -------- - - + + Geometry "geometry" -> "h2o_cs" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.13872120 0.09573407 0.00000000 - 2 H 1.0000 -0.57192784 0.66324144 0.00000000 - 3 H 1.0000 -0.50114194 -0.91943841 0.00000000 - + 1 O 8.0000 -0.13872211 -0.09573460 0.00000000 + 2 H 1.0000 0.57192797 -0.66323932 0.00000000 + 3 H 1.0000 0.50114272 0.91943682 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 8.5168262504 + + Effective nuclear repulsion energy (a.u.) 8.5168313009 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0693526295 0.9631472036 0.0000000000 - + -0.0693646753 -0.9631541548 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 3 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -10025,8 +10037,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -10041,34 +10053,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a' 15 a" 4 - - Forming initial guess at 3.7s + + Forming initial guess at 8.9s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - - Starting SCF solution at 3.7s + + Starting SCF solution at 8.9s @@ -10084,9 +10096,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11192 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -10095,186 +10107,186 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9637196275 2.12D-01 8.46D-02 1.5 - 2 -75.9669412717 1.85D-02 8.89D-03 1.5 - 3 -75.9669864749 9.00D-05 3.81D-05 1.5 + 1 -75.9637191154 2.12D-01 8.46D-02 2.6 + 2 -75.9669410973 1.85D-02 8.89D-03 2.7 + 3 -75.9669863054 9.00D-05 3.81D-05 2.7 Final RHF results ------------------ - Total SCF energy = -75.966986474917 - One-electron energy = -121.733186590737 - Two-electron energy = 37.249373865376 - Nuclear repulsion energy = 8.516826250443 + Total SCF energy = -75.966986305370 + One-electron energy = -121.733194230294 + Two-electron energy = 37.249376623997 + Nuclear repulsion energy = 8.516831300927 Time for solution = 0.0s - + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a' 14 a' 15 a" - + Final eigenvalues ----------------- 1 - 1 -20.5812 - 2 -1.3209 - 3 -0.6591 - 4 -0.5573 - 5 -0.4988 - 6 0.1658 - 7 0.2843 - 8 0.9248 - 9 1.1168 - 10 1.1648 - 11 1.1668 - 12 1.3714 - 13 1.4698 - 14 2.0199 - 15 2.0484 - + 1 -20.5812 + 2 -1.3209 + 3 -0.6591 + 4 -0.5573 + 5 -0.4988 + 6 0.1658 + 7 0.2843 + 8 0.9248 + 9 1.1168 + 10 1.1648 + 11 1.1668 + 12 1.3714 + 13 1.4698 + 14 2.0199 + 15 2.0484 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.320862D+00 Symmetry=a' - MO Center= -4.2D-02, 1.5D-01, 0.0D+00, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.320863D+00 Symmetry=a' + MO Center= 4.2D-02, -1.5D-01, 0.0D+00, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478188 1 O s 6 0.457784 1 O s - 1 -0.211329 1 O s 16 0.157352 2 H s - - Vector 3 Occ=2.000000D+00 E=-6.590896D-01 Symmetry=a' - MO Center= -1.3D-02, 2.8D-02, 0.0D+00, r^2= 7.9D-01 + 1 -0.211329 1 O s 16 0.157353 2 H s + + Vector 3 Occ=2.000000D+00 E=-6.590895D-01 Symmetry=a' + MO Center= 1.3D-02, -2.8D-02, 0.0D+00, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.424506 1 O py 3 -0.296438 1 O px - 8 0.269003 1 O py 16 0.260223 2 H s - 6 -0.213991 1 O s 7 -0.169954 1 O px - - Vector 4 Occ=2.000000D+00 E=-5.572542D-01 Symmetry=a' - MO Center= 6.2D-02, -6.4D-02, 0.0D+00, r^2= 8.9D-01 + 4 0.424506 1 O py 3 -0.296441 1 O px + 8 0.269002 1 O py 16 -0.260223 2 H s + 6 0.213992 1 O s 7 -0.169955 1 O px + + Vector 4 Occ=2.000000D+00 E=-5.572547D-01 Symmetry=a' + MO Center= -6.2D-02, 6.4D-02, 0.0D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.452363 1 O px 7 0.339644 1 O px - 6 0.258556 1 O s 4 0.246701 1 O py - 18 -0.215821 3 H s 19 -0.199557 3 H s - 8 0.191172 1 O py - - Vector 5 Occ=2.000000D+00 E=-4.987903D-01 Symmetry=a" - MO Center= 1.2D-01, 9.8D-02, 0.0D+00, r^2= 5.9D-01 + 3 0.452362 1 O px 7 0.339643 1 O px + 6 -0.258555 1 O s 4 0.246703 1 O py + 18 0.215822 3 H s 19 0.199558 3 H s + 8 0.191173 1 O py + + Vector 5 Occ=2.000000D+00 E=-4.987904D-01 Symmetry=a" + MO Center= -1.2D-01, -9.8D-02, 0.0D+00, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.645298 1 O pz 9 0.505378 1 O pz - - Vector 6 Occ=0.000000D+00 E= 1.658287D-01 Symmetry=a' - MO Center= -5.5D-01, -6.2D-01, 0.0D+00, r^2= 2.0D+00 + + Vector 6 Occ=0.000000D+00 E= 1.658286D-01 Symmetry=a' + MO Center= 5.5D-01, 6.2D-01, 0.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.101473 3 H s 6 -0.983161 1 O s - 17 0.526681 2 H s 7 0.437740 1 O px - 8 0.345572 1 O py 3 0.222560 1 O px - 4 0.221813 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.843106D-01 Symmetry=a' - MO Center= -7.5D-01, 6.2D-01, 0.0D+00, r^2= 2.1D+00 + 17 0.526680 2 H s 7 -0.437740 1 O px + 8 -0.345572 1 O py 3 -0.222560 1 O px + 4 -0.221814 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.843107D-01 Symmetry=a' + MO Center= 7.5D-01, -6.2D-01, 0.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.737433 2 H s 6 -0.827558 1 O s - 19 -0.688731 3 H s 8 -0.654340 1 O py - 7 0.341769 1 O px 4 -0.292353 1 O py - - Vector 8 Occ=0.000000D+00 E= 9.247733D-01 Symmetry=a' - MO Center= -3.7D-01, -7.8D-01, 0.0D+00, r^2= 1.4D+00 + 17 1.737436 2 H s 6 -0.827560 1 O s + 19 -0.688732 3 H s 8 0.654338 1 O py + 7 -0.341770 1 O px 4 0.292353 1 O py + + Vector 8 Occ=0.000000D+00 E= 9.247728D-01 Symmetry=a' + MO Center= 3.7D-01, 7.8D-01, 0.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.159280 3 H s 18 -1.099511 3 H s - 6 -0.585952 1 O s 16 0.354344 2 H s - 17 -0.253945 2 H s 7 0.245365 1 O px - 11 -0.240267 1 O dxy 2 0.218830 1 O s - 3 -0.171629 1 O px 4 -0.170600 1 O py - + 19 -1.159280 3 H s 18 1.099510 3 H s + 6 0.585952 1 O s 16 -0.354347 2 H s + 17 0.253947 2 H s 7 0.245368 1 O px + 11 0.240267 1 O dxy 2 -0.218830 1 O s + 3 -0.171629 1 O px 4 -0.170599 1 O py + Vector 9 Occ=0.000000D+00 E= 1.116843D+00 Symmetry=a' - MO Center= 3.5D-01, -5.4D-02, 0.0D+00, r^2= 1.5D+00 + MO Center= -3.5D-01, 5.4D-02, 0.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.801569 1 O s 2 -0.992847 1 O s - 16 0.667881 2 H s 7 0.650592 1 O px - 17 -0.453869 2 H s 19 -0.417960 3 H s - 15 -0.393674 1 O dzz 3 -0.379872 1 O px - 8 -0.356977 1 O py 10 -0.312059 1 O dxx - + 6 1.801580 1 O s 2 -0.992851 1 O s + 16 0.667870 2 H s 7 -0.650594 1 O px + 17 -0.453864 2 H s 19 -0.417960 3 H s + 15 -0.393675 1 O dzz 3 0.379878 1 O px + 8 0.356972 1 O py 10 -0.312061 1 O dxx + Vector 10 Occ=0.000000D+00 E= 1.164803D+00 Symmetry=a" - MO Center= 1.3D-01, 9.5D-02, 0.0D+00, r^2= 1.1D+00 + MO Center= -1.3D-01, -9.5D-02, 0.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.039044 1 O pz 5 -0.958936 1 O pz - - Vector 11 Occ=0.000000D+00 E= 1.166823D+00 Symmetry=a' - MO Center= 4.3D-02, 4.4D-01, 0.0D+00, r^2= 9.9D-01 + 9 -1.039044 1 O pz 5 0.958936 1 O pz + + Vector 11 Occ=0.000000D+00 E= 1.166824D+00 Symmetry=a' + MO Center= -4.3D-02, -4.4D-01, 0.0D+00, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.888399 2 H s 6 -0.731425 1 O s - 3 0.694672 1 O px 8 -0.572934 1 O py - 17 -0.246102 2 H s 7 -0.238703 1 O px - 2 0.233593 1 O s 11 -0.218638 1 O dxy - 19 -0.205208 3 H s 4 0.198435 1 O py - + 16 0.888404 2 H s 6 -0.731403 1 O s + 3 -0.694668 1 O px 8 0.572941 1 O py + 17 -0.246104 2 H s 7 0.238697 1 O px + 2 0.233580 1 O s 11 -0.218638 1 O dxy + 19 -0.205216 3 H s 4 -0.198440 1 O py + Vector 12 Occ=0.000000D+00 E= 1.371358D+00 Symmetry=a' - MO Center= 3.2D-04, 3.2D-01, 0.0D+00, r^2= 1.3D+00 + MO Center= -3.2D-04, -3.2D-01, 0.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.323352 1 O py 17 -1.075275 2 H s - 4 -0.966654 1 O py 6 0.787083 1 O s - 19 0.452538 3 H s 2 -0.341086 1 O s - 16 0.301409 2 H s 7 -0.292966 1 O px - 3 0.253583 1 O px 15 -0.158105 1 O dzz - - Vector 13 Occ=0.000000D+00 E= 1.469780D+00 Symmetry=a' - MO Center= -3.3D-01, 2.8D-02, 0.0D+00, r^2= 1.2D+00 + 8 1.323348 1 O py 17 1.075279 2 H s + 4 -0.966652 1 O py 6 -0.787091 1 O s + 19 -0.452537 3 H s 2 0.341090 1 O s + 16 -0.301412 2 H s 7 -0.292969 1 O px + 3 0.253587 1 O px 15 0.158106 1 O dzz + + Vector 13 Occ=0.000000D+00 E= 1.469781D+00 Symmetry=a' + MO Center= 3.3D-01, -2.8D-02, 0.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.078659 1 O s 7 -1.254806 1 O px - 2 -1.239949 1 O s 17 -0.897160 2 H s - 13 -0.597216 1 O dyy 3 0.546093 1 O px - 18 -0.480496 3 H s 10 -0.410572 1 O dxx - 16 -0.393298 2 H s 19 -0.289899 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.019861D+00 Symmetry=a' - MO Center= 1.8D-01, 9.6D-02, 0.0D+00, r^2= 6.2D-01 + 6 3.078657 1 O s 7 1.254809 1 O px + 2 -1.239946 1 O s 17 -0.897159 2 H s + 13 -0.597214 1 O dyy 3 -0.546092 1 O px + 18 -0.480498 3 H s 10 -0.410574 1 O dxx + 16 -0.393301 2 H s 19 -0.289897 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.019860D+00 Symmetry=a' + MO Center= -1.8D-01, -9.6D-02, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.914979 1 O dxx 13 -0.687534 1 O dyy - 11 0.541919 1 O dxy 15 -0.190181 1 O dzz - + 10 0.914976 1 O dxx 13 -0.687537 1 O dyy + 11 0.541923 1 O dxy 15 -0.190176 1 O dzz + Vector 15 Occ=0.000000D+00 E= 2.048373D+00 Symmetry=a" - MO Center= 1.5D-01, 8.4D-02, 0.0D+00, r^2= 6.1D-01 + MO Center= -1.5D-01, -8.4D-02, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.314010 1 O dyz 12 -1.127602 1 O dxz - + 14 1.314001 1 O dyz 12 -1.127612 1 O dxz + center of mass -------------- - x = 0.11933617 y = 0.13357315 z = 0.00000000 + x = -0.11933760 y = -0.13357398 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.827801561427 -0.764581470578 0.000000000000 - -0.764581470578 2.923787433359 0.000000000000 - 0.000000000000 0.000000000000 7.751588994786 - + 4.827782710171 -0.764589139210 0.000000000000 + -0.764589139210 2.923799061061 0.000000000000 + 0.000000000000 0.000000000000 7.751581771231 + Mulliken analysis of the total density -------------------------------------- @@ -10283,32 +10295,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.92 2.81 0.96 2.06 0.07 2 H 1 0.56 0.49 0.07 3 H 1 0.63 0.37 0.26 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 -0.929729 0.000000 0.069353 - 1 0 1 0 -0.187675 0.000000 0.963147 + + 1 1 0 0 0.929730 0.000000 -0.069365 + 1 0 1 0 0.187676 0.000000 -0.963154 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.336785 0.000000 2.614709 - 2 1 1 0 0.016345 0.000000 0.670238 + + 2 2 0 0 -4.336782 0.000000 2.614720 + 2 1 1 0 0.016346 0.000000 0.670246 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.204590 0.000000 4.851563 + 2 0 2 0 -3.204600 0.000000 4.851546 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.508833 0.000000 0.000000 - - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -10319,21 +10331,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.262145 0.180911 0.000000 0.037866 0.147139 0.000000 - 2 H -1.080787 1.253345 0.000000 0.037109 -0.042753 0.000000 - 3 H -0.947021 -1.737487 0.000000 -0.074975 -0.104386 0.000000 - + 1 O -0.262147 -0.180912 0.000000 -0.037865 -0.147140 0.000000 + 2 H 1.080787 -1.253341 0.000000 -0.037110 0.042754 0.000000 + 3 H 0.947022 1.737484 0.000000 0.074975 0.104385 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.02 | ---------------------------------------- - | WALL | 0.00 | 0.01 | + | WALL | 0.00 | 0.02 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -75.96698647 -1.6D-02 0.05568 0.03259 0.13838 0.32770 3.8 +@ 1 -75.96698631 -1.6D-02 0.05568 0.03259 0.13838 0.32771 9.2 Internal coordinate gradient before constraints @@ -10345,13 +10357,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.90944 -0.05568 2*Stretch OH2 3 1 1.20000 0.12829 - 3 Bend HOH 3 1 2 96.38680 -0.00932 - + 3 Bend HOH 3 1 2 96.38653 -0.00932 + Internal coordinate gradient after constraints @@ -10361,17 +10373,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.90944 -0.05568 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 96.38680 -0.00932 - + 3 Bend HOH 3 1 2 96.38653 -0.00932 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -10380,8 +10392,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -10396,34 +10408,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a' 15 a" 4 - - Forming initial guess at 3.8s + + Forming initial guess at 9.2s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a' 14 a' 15 a" - - Starting SCF solution at 3.8s + + Starting SCF solution at 9.2s @@ -10439,9 +10451,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11192 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -10450,186 +10462,186 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9673747568 1.61D-01 6.29D-02 1.6 - 2 -75.9691916090 1.35D-02 6.80D-03 1.6 - 3 -75.9692154435 7.47D-05 3.41D-05 1.6 + 1 -75.9673746418 1.61D-01 6.29D-02 2.7 + 2 -75.9691915857 1.35D-02 6.80D-03 2.7 + 3 -75.9692154213 7.47D-05 3.41D-05 2.8 Final RHF results ------------------ - Total SCF energy = -75.969215443485 - One-electron energy = -121.167659062094 - Two-electron energy = 37.013960319447 - Nuclear repulsion energy = 8.184483299163 + Total SCF energy = -75.969215421330 + One-electron energy = -121.167655249553 + Two-electron energy = 37.013958663441 + Nuclear repulsion energy = 8.184481164782 Time for solution = 0.0s - + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - + Final eigenvalues ----------------- 1 - 1 -20.5853 - 2 -1.2971 - 3 -0.6463 - 4 -0.5467 - 5 -0.4945 - 6 0.1654 - 7 0.2721 - 8 0.9353 - 9 1.0841 - 10 1.1394 - 11 1.1663 - 12 1.3585 - 13 1.4446 - 14 2.0394 - 15 2.0572 - + 1 -20.5853 + 2 -1.2971 + 3 -0.6463 + 4 -0.5467 + 5 -0.4945 + 6 0.1654 + 7 0.2721 + 8 0.9353 + 9 1.0841 + 10 1.1394 + 11 1.1663 + 12 1.3585 + 13 1.4446 + 14 2.0394 + 15 2.0572 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.297146D+00 Symmetry=a' - MO Center= -2.2D-02, 1.1D-01, 0.0D+00, r^2= 5.1D-01 + + Vector 2 Occ=2.000000D+00 E=-1.297145D+00 Symmetry=a' + MO Center= 2.2D-02, -1.1D-01, 0.0D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481339 1 O s 6 0.476585 1 O s 1 -0.213172 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.462772D-01 Symmetry=a' - MO Center= -6.1D-02, 1.9D-02, 0.0D+00, r^2= 8.6D-01 + + Vector 3 Occ=2.000000D+00 E=-6.462771D-01 Symmetry=a' + MO Center= 6.1D-02, -1.9D-02, 0.0D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.444910 1 O py 8 0.291964 1 O py - 16 0.252573 2 H s 3 -0.234669 1 O px - 18 -0.160889 3 H s 6 -0.160026 1 O s - + 16 -0.252573 2 H s 3 -0.234668 1 O px + 18 0.160889 3 H s 6 0.160025 1 O s + Vector 4 Occ=2.000000D+00 E=-5.466854D-01 Symmetry=a' - MO Center= 7.6D-02, -6.5D-02, 0.0D+00, r^2= 8.7D-01 + MO Center= -7.6D-02, 6.5D-02, 0.0D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.486286 1 O px 7 0.366006 1 O px - 6 0.266666 1 O s 18 -0.200338 3 H s - 4 0.195058 1 O py 19 -0.188143 3 H s + 3 0.486286 1 O px 7 0.366007 1 O px + 6 -0.266666 1 O s 18 0.200338 3 H s + 4 0.195058 1 O py 19 0.188143 3 H s 8 0.154034 1 O py - + Vector 5 Occ=2.000000D+00 E=-4.945107D-01 Symmetry=a" - MO Center= 1.2D-01, 7.1D-02, 0.0D+00, r^2= 6.0D-01 + MO Center= -1.2D-01, -7.1D-02, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.645372 1 O pz 9 0.505424 1 O pz - + Vector 6 Occ=0.000000D+00 E= 1.653563D-01 Symmetry=a' - MO Center= -5.4D-01, -5.9D-01, 0.0D+00, r^2= 2.1D+00 + MO Center= 5.4D-01, 5.9D-01, 0.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.080600 3 H s 6 -0.991597 1 O s - 17 0.575328 2 H s 7 0.452251 1 O px - 8 0.298864 1 O py 3 0.238379 1 O px + 19 -1.080600 3 H s 6 0.991597 1 O s + 17 -0.575329 2 H s 7 0.452251 1 O px + 8 0.298863 1 O py 3 0.238379 1 O px 4 0.191550 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.721483D-01 Symmetry=a' - MO Center= -7.0D-01, 5.7D-01, 0.0D+00, r^2= 2.2D+00 + + Vector 7 Occ=0.000000D+00 E= 2.721482D-01 Symmetry=a' + MO Center= 7.0D-01, -5.7D-01, 0.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.573158 2 H s 19 -0.704515 3 H s - 8 -0.682659 1 O py 6 -0.652125 1 O s - 4 -0.317830 1 O py 7 0.292471 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.352550D-01 Symmetry=a' - MO Center= -3.8D-01, -8.3D-01, 0.0D+00, r^2= 1.4D+00 + 17 1.573157 2 H s 19 -0.704515 3 H s + 8 0.682659 1 O py 6 -0.652124 1 O s + 4 0.317831 1 O py 7 -0.292471 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.352551D-01 Symmetry=a' + MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.163458 3 H s 18 -1.122830 3 H s - 6 -0.544329 1 O s 16 0.305294 2 H s - 17 -0.270516 2 H s 11 -0.250222 1 O dxy - 2 0.220961 1 O s 4 -0.192569 1 O py + 19 -1.163458 3 H s 18 1.122830 3 H s + 6 0.544329 1 O s 16 -0.305294 2 H s + 17 0.270517 2 H s 11 0.250222 1 O dxy + 2 -0.220961 1 O s 4 -0.192569 1 O py 7 0.173323 1 O px 3 -0.162234 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.084065D+00 Symmetry=a' - MO Center= -3.3D-01, 3.3D-01, 0.0D+00, r^2= 1.4D+00 + + Vector 9 Occ=0.000000D+00 E= 1.084064D+00 Symmetry=a' + MO Center= 3.3D-01, -3.3D-01, 0.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.126886 2 H s 6 0.965834 1 O s - 17 -0.755585 2 H s 2 -0.580573 1 O s - 8 -0.398458 1 O py 19 -0.333644 3 H s + 16 1.126887 2 H s 6 0.965831 1 O s + 17 -0.755586 2 H s 2 -0.580571 1 O s + 8 0.398457 1 O py 19 -0.333643 3 H s 15 -0.276352 1 O dzz 18 0.264747 3 H s - 7 0.261614 1 O px 11 -0.228523 1 O dxy - + 7 -0.261612 1 O px 11 -0.228523 1 O dxy + Vector 10 Occ=0.000000D+00 E= 1.139394D+00 Symmetry=a' - MO Center= 5.8D-01, 1.8D-01, 0.0D+00, r^2= 1.0D+00 + MO Center= -5.8D-01, -1.8D-01, 0.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.756503 1 O s 2 -0.851661 1 O s - 3 -0.763815 1 O px 7 0.602602 1 O px - 10 -0.339252 1 O dxx 13 -0.330963 1 O dyy - 15 -0.274474 1 O dzz 16 -0.262404 2 H s - 19 -0.151122 3 H s - + 6 1.756506 1 O s 2 -0.851663 1 O s + 3 0.763815 1 O px 7 -0.602603 1 O px + 10 -0.339252 1 O dxx 13 -0.330964 1 O dyy + 15 -0.274475 1 O dzz 16 -0.262401 2 H s + 19 -0.151123 3 H s + Vector 11 Occ=0.000000D+00 E= 1.166268D+00 Symmetry=a" - MO Center= 1.3D-01, 6.9D-02, 0.0D+00, r^2= 1.1D+00 + MO Center= -1.3D-01, -6.9D-02, 0.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.039061 1 O pz 5 -0.958910 1 O pz - + 9 -1.039061 1 O pz 5 0.958910 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.358480D+00 Symmetry=a' - MO Center= 1.2D-01, 2.1D-01, 0.0D+00, r^2= 1.3D+00 + MO Center= -1.2D-01, -2.1D-01, 0.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.424012 1 O py 4 -0.992292 1 O py - 17 -0.879228 2 H s 6 0.537628 1 O s - 19 0.471113 3 H s 7 -0.242367 1 O px - 2 -0.213953 1 O s 3 0.156586 1 O px - + 17 0.879226 2 H s 6 -0.537627 1 O s + 19 -0.471113 3 H s 7 -0.242367 1 O px + 2 0.213952 1 O s 3 0.156586 1 O px + Vector 13 Occ=0.000000D+00 E= 1.444612D+00 Symmetry=a' - MO Center= -3.6D-01, 1.5D-02, 0.0D+00, r^2= 1.2D+00 + MO Center= 3.6D-01, -1.5D-02, 0.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.953916 1 O s 2 -1.230892 1 O s - 7 -1.199868 1 O px 17 -0.792734 2 H s - 13 -0.601307 1 O dyy 3 0.594953 1 O px + 6 2.953915 1 O s 2 -1.230892 1 O s + 7 1.199868 1 O px 17 -0.792733 2 H s + 13 -0.601307 1 O dyy 3 -0.594954 1 O px 18 -0.422803 3 H s 10 -0.382902 1 O dxx 16 -0.341255 2 H s 19 -0.341759 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.039388D+00 Symmetry=a' - MO Center= 1.8D-01, 7.0D-02, 0.0D+00, r^2= 6.2D-01 + + Vector 14 Occ=0.000000D+00 E= 2.039389D+00 Symmetry=a' + MO Center= -1.8D-01, -7.0D-02, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.961114 1 O dxx 13 -0.623184 1 O dyy - 11 0.438409 1 O dxy 15 -0.290613 1 O dzz + 11 0.438408 1 O dxy 15 -0.290613 1 O dzz 6 -0.152641 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.057232D+00 Symmetry=a" - MO Center= 1.4D-01, 5.9D-02, 0.0D+00, r^2= 6.1D-01 + MO Center= -1.4D-01, -5.9D-02, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.500673 1 O dyz 12 -0.864288 1 O dxz - + 14 1.500674 1 O dyz 12 -0.864287 1 O dxz + center of mass -------------- - x = 0.11353894 y = 0.09175934 z = 0.00000000 + x = -0.11353912 y = -0.09175903 z = 0.00000000 moments of inertia (a.u.) ------------------ - 5.329105249617 -0.492673300055 0.000000000000 - -0.492673300055 2.884227642886 0.000000000000 - 0.000000000000 0.000000000000 8.213332892503 - + 5.329106874557 -0.492672147760 0.000000000000 + -0.492672147760 2.884229163328 0.000000000000 + 0.000000000000 0.000000000000 8.213336037886 + Mulliken analysis of the total density -------------------------------------- @@ -10638,27 +10650,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.91 2.78 0.97 2.09 0.06 2 H 1 0.56 0.46 0.11 3 H 1 0.62 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 -0.912068 0.000000 0.020585 - 1 0 1 0 -0.157880 0.000000 0.611402 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.418714 0.000000 2.579697 - 2 1 1 0 -0.027255 0.000000 0.412604 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.983553 0.000000 5.303823 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -5.559280 0.000000 0.000000 - - Parallel integral file used 3 records with 0 large values + 1 1 0 0 0.912068 0.000000 -0.020587 + 1 0 1 0 0.157879 0.000000 -0.611400 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.418714 0.000000 2.579699 + 2 1 1 0 -0.027255 0.000000 0.412603 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -2.983553 0.000000 5.303824 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -5.559281 0.000000 0.000000 + + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-8.4D-03 hess= 6.2D-03 energy= -75.969215 mode=downhill @@ -10667,50 +10679,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 2 -------- - - + + Geometry "geometry" -> "h2o_cs" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.13662026 0.07755141 0.00000000 - 2 H 1.0000 -0.57992394 0.70719352 0.00000000 - 3 H 1.0000 -0.49104490 -0.94520782 0.00000000 - + 1 O 8.0000 -0.13662065 -0.07755136 0.00000000 + 2 H 1.0000 0.57992407 -0.70719321 0.00000000 + 3 H 1.0000 0.49104516 0.94520747 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 8.2857423707 + + Effective nuclear repulsion energy (a.u.) 8.2857414744 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0415611547 0.7226254796 0.0000000000 - + -0.0415663318 -0.7226248970 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 3 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -10719,8 +10731,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -10735,34 +10747,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a' 15 a" 4 - - Forming initial guess at 3.9s + + Forming initial guess at 9.4s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - - Starting SCF solution at 3.9s + + Starting SCF solution at 9.5s @@ -10778,9 +10790,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11192 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -10789,187 +10801,187 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9695543058 4.94D-02 1.95D-02 1.6 - 2 -75.9697298519 1.01D-03 5.49D-04 1.6 - 3 -75.9697299906 6.58D-06 3.09D-06 1.6 + 1 -75.9695542930 4.94D-02 1.95D-02 2.8 + 2 -75.9697298447 1.01D-03 5.49D-04 2.8 + 3 -75.9697299834 6.58D-06 3.09D-06 2.8 Final RHF results ------------------ - Total SCF energy = -75.969729990579 - One-electron energy = -121.341724838582 - Two-electron energy = 37.086252477313 - Nuclear repulsion energy = 8.285742370690 + Total SCF energy = -75.969729983361 + One-electron energy = -121.341722953137 + Two-electron energy = 37.086251495385 + Nuclear repulsion energy = 8.285741474391 + + Time for solution = 0.1s - Time for solution = 0.0s - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - + Final eigenvalues ----------------- 1 - 1 -20.5841 - 2 -1.3042 - 3 -0.6503 - 4 -0.5502 - 5 -0.4958 - 6 0.1658 - 7 0.2761 - 8 0.9320 - 9 1.0999 - 10 1.1426 - 11 1.1658 - 12 1.3606 - 13 1.4530 - 14 2.0331 - 15 2.0546 - + 1 -20.5841 + 2 -1.3042 + 3 -0.6503 + 4 -0.5502 + 5 -0.4958 + 6 0.1658 + 7 0.2761 + 8 0.9320 + 9 1.0999 + 10 1.1426 + 11 1.1658 + 12 1.3606 + 13 1.4530 + 14 2.0331 + 15 2.0546 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.304229D+00 Symmetry=a' - MO Center= -2.8D-02, 1.2D-01, 0.0D+00, r^2= 5.1D-01 + MO Center= 2.8D-02, -1.2D-01, 0.0D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480361 1 O s 6 0.471130 1 O s 1 -0.212597 1 O s - - Vector 3 Occ=2.000000D+00 E=-6.503111D-01 Symmetry=a' - MO Center= -4.7D-02, 2.2D-02, 0.0D+00, r^2= 8.4D-01 + + Vector 3 Occ=2.000000D+00 E=-6.503110D-01 Symmetry=a' + MO Center= 4.7D-02, -2.2D-02, 0.0D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.439312 1 O py 8 0.285218 1 O py - 3 -0.254492 1 O px 16 0.255342 2 H s - 6 -0.177108 1 O s 18 -0.154992 3 H s + 3 -0.254492 1 O px 16 -0.255342 2 H s + 6 0.177108 1 O s 18 0.154991 3 H s 7 -0.150031 1 O px - - Vector 4 Occ=2.000000D+00 E=-5.501768D-01 Symmetry=a' - MO Center= 7.3D-02, -6.5D-02, 0.0D+00, r^2= 8.7D-01 + + Vector 4 Occ=2.000000D+00 E=-5.501769D-01 Symmetry=a' + MO Center= -7.3D-02, 6.5D-02, 0.0D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.476409 1 O px 7 0.358112 1 O px - 6 0.264799 1 O s 4 0.211417 1 O py - 18 -0.205475 3 H s 19 -0.191882 3 H s + 6 -0.264799 1 O s 4 0.211418 1 O py + 18 0.205475 3 H s 19 0.191882 3 H s 8 0.165996 1 O py - + Vector 5 Occ=2.000000D+00 E=-4.958375D-01 Symmetry=a" - MO Center= 1.2D-01, 7.9D-02, 0.0D+00, r^2= 6.0D-01 + MO Center= -1.2D-01, -7.9D-02, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.645312 1 O pz 9 0.505451 1 O pz - + Vector 6 Occ=0.000000D+00 E= 1.657962D-01 Symmetry=a' - MO Center= -5.4D-01, -6.0D-01, 0.0D+00, r^2= 2.1D+00 + MO Center= 5.4D-01, 6.0D-01, 0.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.089488 3 H s 6 -0.988927 1 O s - 17 0.557382 2 H s 7 0.447984 1 O px - 8 0.315273 1 O py 3 0.233327 1 O px - 4 0.202095 1 O py - - Vector 7 Occ=0.000000D+00 E= 2.760726D-01 Symmetry=a' - MO Center= -7.1D-01, 5.9D-01, 0.0D+00, r^2= 2.2D+00 + 19 1.089487 3 H s 6 -0.988927 1 O s + 17 0.557382 2 H s 7 -0.447985 1 O px + 8 -0.315273 1 O py 3 -0.233327 1 O px + 4 -0.202095 1 O py + + Vector 7 Occ=0.000000D+00 E= 2.760725D-01 Symmetry=a' + MO Center= 7.1D-01, -5.9D-01, 0.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.625490 2 H s 6 -0.709089 1 O s - 19 -0.695229 3 H s 8 -0.673573 1 O py - 4 -0.309469 1 O py 7 0.309338 1 O px - - Vector 8 Occ=0.000000D+00 E= 9.320311D-01 Symmetry=a' - MO Center= -3.8D-01, -8.1D-01, 0.0D+00, r^2= 1.4D+00 + 17 1.625490 2 H s 6 -0.709088 1 O s + 19 -0.695229 3 H s 8 0.673573 1 O py + 4 0.309469 1 O py 7 -0.309338 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.320310D-01 Symmetry=a' + MO Center= 3.8D-01, 8.1D-01, 0.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.161516 3 H s 18 -1.114635 3 H s - 6 -0.555467 1 O s 16 0.325695 2 H s - 17 -0.270516 2 H s 11 -0.248526 1 O dxy - 2 0.219814 1 O s 7 0.195281 1 O px + 19 -1.161516 3 H s 18 1.114635 3 H s + 6 0.555466 1 O s 16 -0.325696 2 H s + 17 0.270517 2 H s 11 0.248526 1 O dxy + 2 -0.219814 1 O s 7 0.195281 1 O px 4 -0.185301 1 O py 3 -0.164052 1 O px - + Vector 9 Occ=0.000000D+00 E= 1.099927D+00 Symmetry=a' - MO Center= -1.8D-01, 1.9D-01, 0.0D+00, r^2= 1.6D+00 + MO Center= 1.8D-01, -1.9D-01, 0.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.252724 1 O s 16 1.052819 2 H s - 2 -0.733995 1 O s 17 -0.687129 2 H s - 8 -0.434431 1 O py 19 -0.390150 3 H s - 7 0.387317 1 O px 15 -0.327935 1 O dzz - 18 0.270469 3 H s 11 -0.206186 1 O dxy - + 6 1.252727 1 O s 16 1.052818 2 H s + 2 -0.733996 1 O s 17 -0.687130 2 H s + 8 0.434430 1 O py 19 -0.390151 3 H s + 7 -0.387315 1 O px 15 -0.327935 1 O dzz + 18 0.270471 3 H s 11 -0.206186 1 O dxy + Vector 10 Occ=0.000000D+00 E= 1.142632D+00 Symmetry=a' - MO Center= 4.7D-01, 2.8D-01, 0.0D+00, r^2= 1.0D+00 + MO Center= -4.7D-01, -2.8D-01, 0.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.543768 1 O s 3 -0.784013 1 O px - 2 -0.720733 1 O s 7 0.542621 1 O px + 6 1.543768 1 O s 3 0.784013 1 O px + 2 -0.720733 1 O s 7 -0.542621 1 O px 16 -0.455366 2 H s 10 -0.312184 1 O dxx - 13 -0.305012 1 O dyy 8 0.223846 1 O py - 15 -0.214442 1 O dzz - + 13 -0.305012 1 O dyy 8 -0.223845 1 O py + 15 -0.214443 1 O dzz + Vector 11 Occ=0.000000D+00 E= 1.165790D+00 Symmetry=a" - MO Center= 1.3D-01, 7.7D-02, 0.0D+00, r^2= 1.1D+00 + MO Center= -1.3D-01, -7.7D-02, 0.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.039033 1 O pz 5 -0.958945 1 O pz - + 9 -1.039033 1 O pz 5 0.958945 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.360617D+00 Symmetry=a' - MO Center= 9.2D-02, 2.4D-01, 0.0D+00, r^2= 1.3D+00 + MO Center= -9.2D-02, -2.4D-01, 0.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.401992 1 O py 4 -0.989102 1 O py - 17 -0.939599 2 H s 6 0.611936 1 O s - 19 0.469686 3 H s 7 -0.257757 1 O px - 2 -0.249665 1 O s 3 0.180721 1 O px - 16 0.161534 2 H s - + 8 1.401991 1 O py 4 -0.989102 1 O py + 17 0.939599 2 H s 6 -0.611936 1 O s + 19 -0.469686 3 H s 7 -0.257757 1 O px + 2 0.249666 1 O s 3 0.180721 1 O px + 16 -0.161534 2 H s + Vector 13 Occ=0.000000D+00 E= 1.452952D+00 Symmetry=a' - MO Center= -3.5D-01, 2.0D-02, 0.0D+00, r^2= 1.2D+00 + MO Center= 3.5D-01, -2.0D-02, 0.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.993447 1 O s 2 -1.234734 1 O s - 7 -1.217833 1 O px 17 -0.825644 2 H s - 13 -0.601400 1 O dyy 3 0.581249 1 O px - 18 -0.441427 3 H s 10 -0.390867 1 O dxx - 16 -0.356412 2 H s 19 -0.325750 3 H s - + 6 2.993446 1 O s 2 -1.234733 1 O s + 7 1.217834 1 O px 17 -0.825643 2 H s + 13 -0.601400 1 O dyy 3 -0.581249 1 O px + 18 -0.441428 3 H s 10 -0.390868 1 O dxx + 16 -0.356413 2 H s 19 -0.325750 3 H s + Vector 14 Occ=0.000000D+00 E= 2.033076D+00 Symmetry=a' - MO Center= 1.8D-01, 7.8D-02, 0.0D+00, r^2= 6.2D-01 + MO Center= -1.8D-01, -7.8D-02, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.948697 1 O dxx 13 -0.644411 1 O dyy - 11 0.469055 1 O dxy 15 -0.259322 1 O dzz - + 10 0.948697 1 O dxx 13 -0.644412 1 O dyy + 11 0.469056 1 O dxy 15 -0.259320 1 O dzz + Vector 15 Occ=0.000000D+00 E= 2.054564D+00 Symmetry=a" - MO Center= 1.4D-01, 6.7D-02, 0.0D+00, r^2= 6.1D-01 + MO Center= -1.4D-01, -6.7D-02, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 1.446993 1 O dyz 12 -0.951298 1 O dxz - + 14 1.446991 1 O dyz 12 -0.951299 1 O dxz + center of mass -------------- - x = 0.11603245 y = 0.10498104 z = 0.00000000 + x = -0.11603306 y = -0.10498097 z = 0.00000000 moments of inertia (a.u.) ------------------ - 5.160393948101 -0.580211343859 0.000000000000 - -0.580211343859 2.901842949732 0.000000000000 - 0.000000000000 0.000000000000 8.062236897833 - + 5.160389840856 -0.580212263676 0.000000000000 + -0.580212263676 2.901847955461 0.000000000000 + 0.000000000000 0.000000000000 8.062237796316 + Mulliken analysis of the total density -------------------------------------- @@ -10978,32 +10990,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.91 2.79 0.97 2.08 0.06 2 H 1 0.56 0.47 0.10 3 H 1 0.63 0.37 0.26 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 -0.918377 0.000000 0.041561 - 1 0 1 0 -0.167009 0.000000 0.722625 + + 1 1 0 0 0.918377 0.000000 -0.041566 + 1 0 1 0 0.167009 0.000000 -0.722625 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -4.392365 0.000000 2.595298 - 2 1 1 0 -0.013115 0.000000 0.495599 + + 2 2 0 0 -4.392365 0.000000 2.595303 + 2 1 1 0 -0.013115 0.000000 0.495600 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.056915 0.000000 5.148240 + 2 0 2 0 -3.056918 0.000000 5.148236 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.543391 0.000000 0.000000 - - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -11014,21 +11026,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.258175 0.146551 0.000000 0.073988 0.109587 0.000000 - 2 H -1.095897 1.336402 0.000000 -0.004172 0.000055 0.000000 - 3 H -0.927940 -1.786184 0.000000 -0.069817 -0.109642 0.000000 - + 1 O -0.258176 -0.146551 0.000000 -0.073989 -0.109587 0.000000 + 2 H 1.095898 -1.336401 0.000000 0.004172 -0.000055 0.000000 + 3 H 0.927941 1.786183 0.000000 0.069817 0.109642 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.01 | + | WALL | 0.00 | 0.02 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -75.96972999 -2.7D-03 0.00317 0.00236 0.03552 0.08406 4.0 +@ 2 -75.96972998 -2.7D-03 0.00317 0.00236 0.03552 0.08406 9.7 Internal coordinate gradient before constraints @@ -11040,13 +11052,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95388 0.00317 2*Stretch OH2 3 1 1.20000 0.12997 - 3 Bend HOH 3 1 2 99.76909 -0.00259 - + 3 Bend HOH 3 1 2 99.76902 -0.00259 + Internal coordinate gradient after constraints @@ -11056,17 +11068,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95388 0.00317 2*Stretch OH2 3 1 1.20000 0.00000 - 3 Bend HOH 3 1 2 99.76909 -0.00259 - + 3 Bend HOH 3 1 2 99.76902 -0.00259 + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -11075,8 +11087,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -11091,34 +11103,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a' 15 a" 4 - - Forming initial guess at 4.0s + + Forming initial guess at 9.8s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - - Starting SCF solution at 4.0s + + Starting SCF solution at 9.8s @@ -11134,9 +11146,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11192 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -11145,186 +11157,186 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9697751080 1.96D-02 9.09D-03 1.7 - 2 -75.9698055576 8.67D-05 3.26D-05 1.7 + 1 -75.9697751050 1.96D-02 9.09D-03 2.9 + 2 -75.9698055576 8.67D-05 3.26D-05 2.9 Final RHF results ------------------ - Total SCF energy = -75.969805557610 - One-electron energy = -121.367710795325 - Two-electron energy = 37.101333105678 - Nuclear repulsion energy = 8.296572132037 + Total SCF energy = -75.969805557589 + One-electron energy = -121.367710690719 + Two-electron energy = 37.101333070334 + Nuclear repulsion energy = 8.296572062795 Time for solution = 0.0s - + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - + Final eigenvalues ----------------- 1 - 1 -20.5827 - 2 -1.3039 - 3 -0.6529 - 4 -0.5478 - 5 -0.4952 - 6 0.1659 - 7 0.2772 - 8 0.9344 - 9 1.1004 - 10 1.1443 - 11 1.1664 - 12 1.3633 - 13 1.4456 - 14 2.0363 - 15 2.0538 - + 1 -20.5827 + 2 -1.3039 + 3 -0.6529 + 4 -0.5478 + 5 -0.4952 + 6 0.1659 + 7 0.2772 + 8 0.9344 + 9 1.1004 + 10 1.1443 + 11 1.1664 + 12 1.3633 + 13 1.4456 + 14 2.0363 + 15 2.0538 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.303942D+00 Symmetry=a' - MO Center= -3.4D-02, 1.2D-01, 0.0D+00, r^2= 5.1D-01 + MO Center= 3.4D-02, -1.2D-01, 0.0D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480412 1 O s 6 0.470568 1 O s 1 -0.212620 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.529416D-01 Symmetry=a' - MO Center= -5.5D-02, 1.6D-02, 0.0D+00, r^2= 8.4D-01 + MO Center= 5.5D-02, -1.6D-02, 0.0D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.442339 1 O py 8 0.286816 1 O py - 16 0.254529 2 H s 3 -0.246404 1 O px - 6 -0.174036 1 O s 18 -0.158938 3 H s - + 16 -0.254529 2 H s 3 -0.246404 1 O px + 6 0.174036 1 O s 18 0.158938 3 H s + Vector 4 Occ=2.000000D+00 E=-5.477869D-01 Symmetry=a' - MO Center= 7.2D-02, -6.1D-02, 0.0D+00, r^2= 8.7D-01 + MO Center= -7.2D-02, 6.1D-02, 0.0D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482977 1 O px 7 0.363440 1 O px - 6 0.265266 1 O s 4 0.203260 1 O py - 18 -0.202102 3 H s 19 -0.189123 3 H s + 6 -0.265266 1 O s 4 0.203260 1 O py + 18 0.202102 3 H s 19 0.189123 3 H s 8 0.160777 1 O py - + Vector 5 Occ=2.000000D+00 E=-4.951602D-01 Symmetry=a" - MO Center= 1.1D-01, 7.9D-02, 0.0D+00, r^2= 6.0D-01 + MO Center= -1.1D-01, -7.9D-02, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.645016 1 O pz 9 0.505778 1 O pz - + Vector 6 Occ=0.000000D+00 E= 1.659052D-01 Symmetry=a' - MO Center= -5.4D-01, -6.1D-01, 0.0D+00, r^2= 2.1D+00 + MO Center= 5.4D-01, 6.1D-01, 0.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.091548 3 H s 6 -0.993891 1 O s - 17 0.558711 2 H s 7 0.443210 1 O px + 19 -1.091548 3 H s 6 0.993891 1 O s + 17 -0.558711 2 H s 7 0.443210 1 O px 8 0.314630 1 O py 3 0.231335 1 O px 4 0.201438 1 O py - + Vector 7 Occ=0.000000D+00 E= 2.772222D-01 Symmetry=a' - MO Center= -7.1D-01, 6.0D-01, 0.0D+00, r^2= 2.2D+00 + MO Center= 7.1D-01, -6.0D-01, 0.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.630013 2 H s 6 -0.715578 1 O s - 19 -0.691888 3 H s 8 -0.679416 1 O py - 4 -0.308877 1 O py 7 0.305522 1 O px - + 19 -0.691888 3 H s 8 0.679416 1 O py + 4 0.308877 1 O py 7 -0.305522 1 O px + Vector 8 Occ=0.000000D+00 E= 9.343844D-01 Symmetry=a' - MO Center= -3.8D-01, -8.3D-01, 0.0D+00, r^2= 1.4D+00 + MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.163182 3 H s 18 -1.124570 3 H s - 6 -0.561120 1 O s 16 0.293134 2 H s - 17 -0.244884 2 H s 11 -0.243567 1 O dxy - 2 0.225189 1 O s 4 -0.190666 1 O py + 19 -1.163182 3 H s 18 1.124570 3 H s + 6 0.561120 1 O s 16 -0.293134 2 H s + 17 0.244883 2 H s 11 0.243567 1 O dxy + 2 -0.225189 1 O s 4 -0.190666 1 O py 7 0.184987 1 O px 3 -0.167046 1 O px - - Vector 9 Occ=0.000000D+00 E= 1.100377D+00 Symmetry=a' - MO Center= -1.8D-01, 2.1D-01, 0.0D+00, r^2= 1.5D+00 + + Vector 9 Occ=0.000000D+00 E= 1.100376D+00 Symmetry=a' + MO Center= 1.8D-01, -2.1D-01, 0.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.177160 1 O s 16 1.070921 2 H s 2 -0.702761 1 O s 17 -0.675111 2 H s - 8 -0.447753 1 O py 7 0.406032 1 O px + 8 0.447753 1 O py 7 -0.406032 1 O px 19 -0.364408 3 H s 15 -0.316837 1 O dzz 18 0.246326 3 H s 11 -0.217345 1 O dxy - + Vector 10 Occ=0.000000D+00 E= 1.144333D+00 Symmetry=a' - MO Center= 4.7D-01, 2.8D-01, 0.0D+00, r^2= 1.0D+00 + MO Center= -4.7D-01, -2.8D-01, 0.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.563171 1 O s 3 -0.782930 1 O px - 2 -0.727975 1 O s 7 0.545933 1 O px - 16 -0.450338 2 H s 10 -0.311149 1 O dxx - 13 -0.307990 1 O dyy 8 0.221366 1 O py + 6 1.563171 1 O s 3 0.782930 1 O px + 2 -0.727975 1 O s 7 -0.545933 1 O px + 16 -0.450337 2 H s 10 -0.311149 1 O dxx + 13 -0.307990 1 O dyy 8 -0.221366 1 O py 15 -0.217853 1 O dzz - + Vector 11 Occ=0.000000D+00 E= 1.166370D+00 Symmetry=a" - MO Center= 1.2D-01, 7.6D-02, 0.0D+00, r^2= 1.1D+00 + MO Center= -1.2D-01, -7.6D-02, 0.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.038886 1 O pz 5 -0.959142 1 O pz - + 9 -1.038886 1 O pz 5 0.959142 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.363307D+00 Symmetry=a' - MO Center= 8.8D-02, 2.4D-01, 0.0D+00, r^2= 1.3D+00 + MO Center= -8.8D-02, -2.4D-01, 0.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.411051 1 O py 4 -0.992074 1 O py - 17 -0.933121 2 H s 6 0.585235 1 O s - 19 0.470205 3 H s 7 -0.240406 1 O px - 2 -0.237981 1 O s 3 0.169019 1 O px - 16 0.161639 2 H s - + 17 0.933121 2 H s 6 -0.585235 1 O s + 19 -0.470205 3 H s 7 -0.240405 1 O px + 2 0.237981 1 O s 3 0.169019 1 O px + 16 -0.161639 2 H s + Vector 13 Occ=0.000000D+00 E= 1.445631D+00 Symmetry=a' - MO Center= -3.7D-01, 2.8D-02, 0.0D+00, r^2= 1.2D+00 + MO Center= 3.7D-01, -2.8D-02, 0.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.028421 1 O s 2 -1.252595 1 O s - 7 -1.203499 1 O px 17 -0.851276 2 H s - 13 -0.605587 1 O dyy 3 0.584123 1 O px + 7 1.203499 1 O px 17 -0.851276 2 H s + 13 -0.605587 1 O dyy 3 -0.584123 1 O px 18 -0.424059 3 H s 10 -0.385067 1 O dxx 16 -0.333251 2 H s 19 -0.332325 3 H s - + Vector 14 Occ=0.000000D+00 E= 2.036272D+00 Symmetry=a' - MO Center= 1.7D-01, 7.7D-02, 0.0D+00, r^2= 6.2D-01 + MO Center= -1.7D-01, -7.7D-02, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959279 1 O dxx 13 -0.620707 1 O dyy 11 0.452698 1 O dxy 15 -0.290468 1 O dzz 6 -0.158389 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.053777D+00 Symmetry=a" - MO Center= 1.3D-01, 6.6D-02, 0.0D+00, r^2= 6.1D-01 + MO Center= -1.3D-01, -6.6D-02, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.476781 1 O dyz 12 -0.904415 1 O dxz - + center of mass -------------- - x = 0.10309357 y = 0.10382197 z = 0.00000000 + x = -0.10309356 y = -0.10382189 z = 0.00000000 moments of inertia (a.u.) ------------------ - 5.258572567787 -0.558687745354 0.000000000000 - -0.558687745354 2.796617977014 0.000000000000 - 0.000000000000 0.000000000000 8.055190544801 - + 5.258572816995 -0.558687876959 0.000000000000 + -0.558687876959 2.796617846239 0.000000000000 + 0.000000000000 0.000000000000 8.055190663235 + Mulliken analysis of the total density -------------------------------------- @@ -11333,27 +11345,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 -0.907312 0.000000 -0.067283 - 1 0 1 0 -0.168191 0.000000 0.712875 + + 1 1 0 0 0.907312 0.000000 0.067283 + 1 0 1 0 0.168191 0.000000 -0.712874 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -4.408641 0.000000 2.501512 2 1 1 0 -0.016886 0.000000 0.468428 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.991978 0.000000 5.244529 + 2 0 2 0 -2.991978 0.000000 5.244530 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.540926 0.000000 0.000000 - - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-1.6D-04 hess= 8.0D-05 energy= -75.969806 mode=accept @@ -11362,50 +11374,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 3 -------- - - + + Geometry "geometry" -> "h2o_cs" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.12839200 0.07681432 0.00000000 - 2 H 1.0000 -0.57558534 0.71600631 0.00000000 - 3 H 1.0000 -0.48715525 -0.95328353 0.00000000 - + 1 O 8.0000 -0.12839200 -0.07681427 0.00000000 + 2 H 1.0000 0.57558525 -0.71600637 0.00000000 + 3 H 1.0000 0.48715533 0.95328354 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 8.2965721320 + + Effective nuclear repulsion energy (a.u.) 8.2965720628 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0672828680 0.7128752113 0.0000000000 - + 0.0672829490 -0.7128744851 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 3 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -11414,8 +11426,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -11430,19 +11442,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a' 15 a" 4 - + The SCF is already converged - Total SCF energy = -75.969805557610 + Total SCF energy = -75.969805557589 NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -11453,21 +11465,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.242626 0.145158 0.000000 0.067118 0.112037 0.000000 - 2 H -1.087699 1.353056 0.000000 -0.000121 0.000250 0.000000 - 3 H -0.920590 -1.801445 0.000000 -0.066996 -0.112286 0.000000 - + 1 O -0.242626 -0.145158 0.000000 -0.067118 -0.112037 0.000000 + 2 H 1.087698 -1.353056 0.000000 0.000121 -0.000250 0.000000 + 3 H 0.920590 1.801445 0.000000 0.066996 0.112286 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.01 | + | WALL | 0.00 | 0.02 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -75.96980556 -7.6D-05 0.00026 0.00016 0.00981 0.01646 4.1 +@ 3 -75.96980556 -7.6D-05 0.00026 0.00016 0.00981 0.01646 10.0 ok ok Internal coordinate gradient before constraints @@ -11479,13 +11491,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95087 0.00026 2*Stretch OH2 3 1 1.20000 0.13076 3 Bend HOH 3 1 2 101.37765 0.00010 - + Internal coordinate gradient after constraints @@ -11495,17 +11507,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95087 0.00026 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 101.37765 0.00010 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -11514,8 +11526,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -11530,34 +11542,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a' 15 a" 4 - - Forming initial guess at 4.1s + + Forming initial guess at 10.0s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - - Starting SCF solution at 4.1s + + Starting SCF solution at 10.0s @@ -11573,9 +11585,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11192 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -11584,186 +11596,186 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9698056615 7.82D-04 3.60D-04 1.7 - 2 -75.9698057051 2.52D-06 8.51D-07 1.7 + 1 -75.9698056615 7.82D-04 3.60D-04 3.0 + 2 -75.9698057051 2.52D-06 8.51D-07 3.0 Final RHF results ------------------ - Total SCF energy = -75.969805705086 - One-electron energy = -121.369243445855 - Two-electron energy = 37.101888961203 - Nuclear repulsion energy = 8.297548779566 + Total SCF energy = -75.969805705087 + One-electron energy = -121.369243420578 + Two-electron energy = 37.101888950871 + Nuclear repulsion energy = 8.297548764620 Time for solution = 0.0s - + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - + Final eigenvalues ----------------- 1 - 1 -20.5827 - 2 -1.3040 - 3 -0.6529 - 4 -0.5479 - 5 -0.4952 - 6 0.1659 - 7 0.2772 - 8 0.9343 - 9 1.1005 - 10 1.1444 - 11 1.1664 - 12 1.3633 - 13 1.4459 - 14 2.0361 - 15 2.0538 - + 1 -20.5827 + 2 -1.3040 + 3 -0.6529 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2772 + 8 0.9343 + 9 1.1005 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4459 + 14 2.0361 + 15 2.0538 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.304032D+00 Symmetry=a' - MO Center= -3.4D-02, 1.2D-01, 0.0D+00, r^2= 5.1D-01 + MO Center= 3.4D-02, -1.2D-01, 0.0D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480400 1 O s 6 0.470510 1 O s 1 -0.212613 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.529253D-01 Symmetry=a' - MO Center= -5.4D-02, 1.6D-02, 0.0D+00, r^2= 8.4D-01 + MO Center= 5.4D-02, -1.6D-02, 0.0D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.442195 1 O py 8 0.286697 1 O py - 16 0.254579 2 H s 3 -0.246822 1 O px - 6 -0.174293 1 O s 18 -0.158791 3 H s - + 16 -0.254579 2 H s 3 -0.246822 1 O px + 6 0.174293 1 O s 18 0.158791 3 H s + Vector 4 Occ=2.000000D+00 E=-5.478851D-01 Symmetry=a' - MO Center= 7.2D-02, -6.1D-02, 0.0D+00, r^2= 8.7D-01 + MO Center= -7.2D-02, 6.1D-02, 0.0D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482731 1 O px 7 0.363232 1 O px - 6 0.265208 1 O s 4 0.203635 1 O py - 18 -0.202232 3 H s 19 -0.189213 3 H s + 6 -0.265208 1 O s 4 0.203635 1 O py + 18 0.202232 3 H s 19 0.189213 3 H s 8 0.161033 1 O py - + Vector 5 Occ=2.000000D+00 E=-4.951879D-01 Symmetry=a" - MO Center= 1.1D-01, 7.9D-02, 0.0D+00, r^2= 6.0D-01 + MO Center= -1.1D-01, -7.9D-02, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.645019 1 O pz 9 0.505774 1 O pz - + Vector 6 Occ=0.000000D+00 E= 1.659077D-01 Symmetry=a' - MO Center= -5.4D-01, -6.1D-01, 0.0D+00, r^2= 2.1D+00 + MO Center= 5.4D-01, 6.1D-01, 0.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.091591 3 H s 6 -0.993770 1 O s - 17 0.558511 2 H s 7 0.443261 1 O px + 19 -1.091591 3 H s 6 0.993770 1 O s + 17 -0.558511 2 H s 7 0.443261 1 O px 8 0.314824 1 O py 3 0.231310 1 O px 4 0.201570 1 O py - + Vector 7 Occ=0.000000D+00 E= 2.772435D-01 Symmetry=a' - MO Center= -7.1D-01, 6.0D-01, 0.0D+00, r^2= 2.2D+00 + MO Center= 7.1D-01, -6.0D-01, 0.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.630514 2 H s 6 -0.716088 1 O s - 19 -0.691880 3 H s 8 -0.679188 1 O py - 4 -0.308800 1 O py 7 0.305793 1 O px - + 19 -0.691880 3 H s 8 0.679188 1 O py + 4 0.308800 1 O py 7 -0.305793 1 O px + Vector 8 Occ=0.000000D+00 E= 9.342964D-01 Symmetry=a' - MO Center= -3.8D-01, -8.3D-01, 0.0D+00, r^2= 1.4D+00 + MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.163110 3 H s 18 -1.124249 3 H s - 6 -0.561134 1 O s 16 0.294170 2 H s - 17 -0.245474 2 H s 11 -0.243670 1 O dxy - 2 0.225048 1 O s 4 -0.190466 1 O py + 19 -1.163110 3 H s 18 1.124249 3 H s + 6 0.561134 1 O s 16 -0.294170 2 H s + 17 0.245474 2 H s 11 0.243670 1 O dxy + 2 -0.225048 1 O s 4 -0.190466 1 O py 7 0.185509 1 O px 3 -0.167001 1 O px - + Vector 9 Occ=0.000000D+00 E= 1.100533D+00 Symmetry=a' - MO Center= -1.8D-01, 2.1D-01, 0.0D+00, r^2= 1.5D+00 + MO Center= 1.8D-01, -2.1D-01, 0.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.182848 1 O s 16 1.069199 2 H s 2 -0.705518 1 O s 17 -0.674405 2 H s - 8 -0.447683 1 O py 7 0.407334 1 O px + 8 0.447684 1 O py 7 -0.407334 1 O px 19 -0.365714 3 H s 15 -0.317750 1 O dzz 18 0.246948 3 H s 11 -0.216687 1 O dxy - + Vector 10 Occ=0.000000D+00 E= 1.144355D+00 Symmetry=a' - MO Center= 4.7D-01, 2.8D-01, 0.0D+00, r^2= 1.0D+00 + MO Center= -4.7D-01, -2.8D-01, 0.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.559484 1 O s 3 -0.783027 1 O px - 2 -0.725791 1 O s 7 0.544740 1 O px + 6 1.559484 1 O s 3 0.783027 1 O px + 2 -0.725791 1 O s 7 -0.544740 1 O px 16 -0.453225 2 H s 10 -0.310712 1 O dxx - 13 -0.307496 1 O dyy 8 0.223044 1 O py + 13 -0.307496 1 O dyy 8 -0.223044 1 O py 15 -0.216864 1 O dzz - + Vector 11 Occ=0.000000D+00 E= 1.166354D+00 Symmetry=a" - MO Center= 1.2D-01, 7.6D-02, 0.0D+00, r^2= 1.1D+00 + MO Center= -1.2D-01, -7.6D-02, 0.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.038888 1 O pz 5 -0.959140 1 O pz - + 9 -1.038888 1 O pz 5 0.959140 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.363284D+00 Symmetry=a' - MO Center= 8.8D-02, 2.4D-01, 0.0D+00, r^2= 1.3D+00 + MO Center= -8.8D-02, -2.4D-01, 0.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.410527 1 O py 4 -0.991957 1 O py - 17 -0.934022 2 H s 6 0.586838 1 O s - 19 0.470138 3 H s 7 -0.241013 1 O px - 2 -0.238736 1 O s 3 0.169626 1 O px - 16 0.162322 2 H s - + 17 0.934022 2 H s 6 -0.586838 1 O s + 19 -0.470138 3 H s 7 -0.241013 1 O px + 2 0.238736 1 O s 3 0.169626 1 O px + 16 -0.162322 2 H s + Vector 13 Occ=0.000000D+00 E= 1.445895D+00 Symmetry=a' - MO Center= -3.7D-01, 2.8D-02, 0.0D+00, r^2= 1.2D+00 + MO Center= 3.7D-01, -2.8D-02, 0.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.028119 1 O s 2 -1.252241 1 O s - 7 -1.204037 1 O px 17 -0.851062 2 H s - 13 -0.605516 1 O dyy 3 0.583888 1 O px - 18 -0.424682 3 H s 10 -0.385271 1 O dxx + 7 1.204037 1 O px 17 -0.851062 2 H s + 13 -0.605516 1 O dyy 3 -0.583888 1 O px + 18 -0.424682 3 H s 10 -0.385270 1 O dxx 16 -0.333973 2 H s 19 -0.332007 3 H s - + Vector 14 Occ=0.000000D+00 E= 2.036124D+00 Symmetry=a' - MO Center= 1.7D-01, 7.7D-02, 0.0D+00, r^2= 6.2D-01 + MO Center= -1.7D-01, -7.7D-02, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958917 1 O dxx 13 -0.621491 1 O dyy - 11 0.453438 1 O dxy 15 -0.289411 1 O dzz + 11 0.453437 1 O dxy 15 -0.289411 1 O dzz 6 -0.158164 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.053765D+00 Symmetry=a" - MO Center= 1.4D-01, 6.6D-02, 0.0D+00, r^2= 6.1D-01 + MO Center= -1.4D-01, -6.6D-02, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.475562 1 O dyz 12 -0.906400 1 O dxz - + center of mass -------------- - x = 0.10341553 y = 0.10400409 z = 0.00000000 + x = -0.10341555 y = -0.10400402 z = 0.00000000 moments of inertia (a.u.) ------------------ - 5.254412403334 -0.560178811369 0.000000000000 - -0.560178811369 2.799182356964 0.000000000000 - 0.000000000000 0.000000000000 8.053594760299 - + 5.254412315034 -0.560179053034 0.000000000000 + -0.560179053034 2.799182467018 0.000000000000 + 0.000000000000 0.000000000000 8.053594782052 + Mulliken analysis of the total density -------------------------------------- @@ -11772,27 +11784,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 -0.907661 0.000000 -0.064574 - 1 0 1 0 -0.168276 0.000000 0.714407 + + 1 1 0 0 0.907661 0.000000 0.064574 + 1 0 1 0 0.168276 0.000000 -0.714407 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -4.407910 0.000000 2.503766 - 2 1 1 0 -0.016642 0.000000 0.469980 + 2 1 1 0 -0.016641 0.000000 0.469981 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -2.994296 0.000000 5.240578 + 2 0 2 0 -2.994296 0.000000 5.240577 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.540791 0.000000 0.000000 - - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-2.7D-07 hess= 1.2D-07 energy= -75.969806 mode=downhill @@ -11801,50 +11813,50 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 4 -------- - - + + Geometry "geometry" -> "h2o_cs" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.12861864 0.07694253 0.00000000 - 2 H 1.0000 -0.57565209 0.71551882 0.00000000 - 3 H 1.0000 -0.48731514 -0.95292425 0.00000000 - + 1 O 8.0000 -0.12861866 -0.07694249 0.00000000 + 2 H 1.0000 0.57565201 -0.71551884 0.00000000 + 3 H 1.0000 0.48731523 0.95292423 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 8.2976532923 + + Effective nuclear repulsion energy (a.u.) 8.2976532814 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0642848746 0.7145712015 0.0000000000 - + 0.0642846801 -0.7145705883 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 3 - + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -11853,8 +11865,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o_opt_dat.movecs - output vectors = ./h2o_opt_dat.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.movecs use symmetry = T symmetry adapt = T @@ -11869,34 +11881,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry analysis of basis -------------------------- - + a' 15 a" 4 - - Forming initial guess at 4.2s + + Forming initial guess at 10.2s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - - Starting SCF solution at 4.2s + + Starting SCF solution at 10.3s @@ -11912,9 +11924,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o_opt_dat.aoints.0 + Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/h2o_opt_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11192 + Max. records in memory = 2 Max. records in file = 7261 No. of bits per label = 8 No. of bits per value = 64 @@ -11923,185 +11935,185 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9698057057 8.32D-05 3.64D-05 1.7 + 1 -75.9698057057 8.32D-05 3.64D-05 3.1 Final RHF results ------------------ - Total SCF energy = -75.969805705654 - One-electron energy = -121.369381939354 - Two-electron energy = 37.101922941426 - Nuclear repulsion energy = 8.297653292274 + Total SCF energy = -75.969805705655 + One-electron energy = -121.369381919273 + Two-electron energy = 37.101922932222 + Nuclear repulsion energy = 8.297653281397 Time for solution = 0.0s - + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a' 15 a" - + Final eigenvalues ----------------- 1 - 1 -20.5827 - 2 -1.3040 - 3 -0.6529 - 4 -0.5479 - 5 -0.4952 - 6 0.1659 - 7 0.2772 - 8 0.9343 - 9 1.1005 - 10 1.1444 - 11 1.1664 - 12 1.3633 - 13 1.4459 - 14 2.0361 - 15 2.0538 - + 1 -20.5827 + 2 -1.3040 + 3 -0.6529 + 4 -0.5479 + 5 -0.4952 + 6 0.1659 + 7 0.2772 + 8 0.9343 + 9 1.1005 + 10 1.1444 + 11 1.1664 + 12 1.3633 + 13 1.4459 + 14 2.0361 + 15 2.0538 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.304044D+00 Symmetry=a' - MO Center= -3.4D-02, 1.2D-01, 0.0D+00, r^2= 5.1D-01 + MO Center= 3.4D-02, -1.2D-01, 0.0D+00, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480397 1 O s 6 0.470504 1 O s 1 -0.212612 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.529257D-01 Symmetry=a' - MO Center= -5.4D-02, 1.6D-02, 0.0D+00, r^2= 8.4D-01 + MO Center= 5.4D-02, -1.6D-02, 0.0D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.442184 1 O py 8 0.286689 1 O py - 16 0.254584 2 H s 3 -0.246855 1 O px - 6 -0.174317 1 O s 18 -0.158780 3 H s - + 16 -0.254584 2 H s 3 -0.246855 1 O px + 6 0.174317 1 O s 18 0.158780 3 H s + Vector 4 Occ=2.000000D+00 E=-5.478967D-01 Symmetry=a' - MO Center= 7.2D-02, -6.1D-02, 0.0D+00, r^2= 8.7D-01 + MO Center= -7.2D-02, 6.1D-02, 0.0D+00, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482708 1 O px 7 0.363218 1 O px - 6 0.265202 1 O s 4 0.203668 1 O py - 18 -0.202241 3 H s 19 -0.189221 3 H s + 6 -0.265202 1 O s 4 0.203668 1 O py + 18 0.202241 3 H s 19 0.189221 3 H s 8 0.161054 1 O py - + Vector 5 Occ=2.000000D+00 E=-4.951927D-01 Symmetry=a" - MO Center= 1.1D-01, 7.9D-02, 0.0D+00, r^2= 6.0D-01 + MO Center= -1.1D-01, -7.9D-02, 0.0D+00, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.645019 1 O pz 9 0.505774 1 O pz - + Vector 6 Occ=0.000000D+00 E= 1.659063D-01 Symmetry=a' - MO Center= -5.4D-01, -6.1D-01, 0.0D+00, r^2= 2.1D+00 + MO Center= 5.4D-01, 6.1D-01, 0.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.091599 3 H s 6 -0.993753 1 O s - 17 0.558479 2 H s 7 0.443266 1 O px + 19 -1.091599 3 H s 6 0.993753 1 O s + 17 -0.558479 2 H s 7 0.443266 1 O px 8 0.314844 1 O py 3 0.231310 1 O px 4 0.201582 1 O py - + Vector 7 Occ=0.000000D+00 E= 2.772451D-01 Symmetry=a' - MO Center= -7.1D-01, 6.0D-01, 0.0D+00, r^2= 2.2D+00 + MO Center= 7.1D-01, -6.0D-01, 0.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.630570 2 H s 6 -0.716147 1 O s - 19 -0.691873 3 H s 8 -0.679162 1 O py - 4 -0.308791 1 O py 7 0.305824 1 O px - + 19 -0.691873 3 H s 8 0.679162 1 O py + 4 0.308791 1 O py 7 -0.305824 1 O px + Vector 8 Occ=0.000000D+00 E= 9.342850D-01 Symmetry=a' - MO Center= -3.8D-01, -8.3D-01, 0.0D+00, r^2= 1.4D+00 + MO Center= 3.8D-01, 8.3D-01, 0.0D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.163105 3 H s 18 -1.124216 3 H s - 6 -0.561137 1 O s 16 0.294276 2 H s - 17 -0.245535 2 H s 11 -0.243680 1 O dxy - 2 0.225035 1 O s 4 -0.190446 1 O py + 19 -1.163105 3 H s 18 1.124216 3 H s + 6 0.561137 1 O s 16 -0.294276 2 H s + 17 0.245535 2 H s 11 0.243680 1 O dxy + 2 -0.225035 1 O s 4 -0.190446 1 O py 7 0.185563 1 O px 3 -0.166997 1 O px - + Vector 9 Occ=0.000000D+00 E= 1.100549D+00 Symmetry=a' - MO Center= -1.8D-01, 2.1D-01, 0.0D+00, r^2= 1.5D+00 + MO Center= 1.8D-01, -2.1D-01, 0.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.183414 1 O s 16 1.069029 2 H s 2 -0.705793 1 O s 17 -0.674333 2 H s - 8 -0.447683 1 O py 7 0.407455 1 O px + 8 0.447683 1 O py 7 -0.407455 1 O px 19 -0.365845 3 H s 15 -0.317841 1 O dzz 18 0.247012 3 H s 11 -0.216621 1 O dxy - + Vector 10 Occ=0.000000D+00 E= 1.144357D+00 Symmetry=a' - MO Center= 4.7D-01, 2.8D-01, 0.0D+00, r^2= 1.0D+00 + MO Center= -4.7D-01, -2.8D-01, 0.0D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.559116 1 O s 3 -0.783038 1 O px - 2 -0.725575 1 O s 7 0.544625 1 O px + 6 1.559116 1 O s 3 0.783038 1 O px + 2 -0.725575 1 O s 7 -0.544625 1 O px 16 -0.453504 2 H s 10 -0.310669 1 O dxx - 13 -0.307446 1 O dyy 8 0.223211 1 O py + 13 -0.307446 1 O dyy 8 -0.223211 1 O py 15 -0.216766 1 O dzz - + Vector 11 Occ=0.000000D+00 E= 1.166351D+00 Symmetry=a" - MO Center= 1.2D-01, 7.6D-02, 0.0D+00, r^2= 1.1D+00 + MO Center= -1.2D-01, -7.6D-02, 0.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.038888 1 O pz 5 -0.959140 1 O pz - + 9 -1.038888 1 O pz 5 0.959140 1 O pz + Vector 12 Occ=0.000000D+00 E= 1.363280D+00 Symmetry=a' - MO Center= 8.8D-02, 2.4D-01, 0.0D+00, r^2= 1.3D+00 + MO Center= -8.8D-02, -2.4D-01, 0.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.410472 1 O py 4 -0.991945 1 O py - 17 -0.934114 2 H s 6 0.586997 1 O s - 19 0.470132 3 H s 7 -0.241072 1 O px - 2 -0.238812 1 O s 3 0.169686 1 O px - 16 0.162395 2 H s - + 17 0.934114 2 H s 6 -0.586997 1 O s + 19 -0.470132 3 H s 7 -0.241072 1 O px + 2 0.238812 1 O s 3 0.169686 1 O px + 16 -0.162395 2 H s + Vector 13 Occ=0.000000D+00 E= 1.445921D+00 Symmetry=a' - MO Center= -3.7D-01, 2.8D-02, 0.0D+00, r^2= 1.2D+00 + MO Center= 3.7D-01, -2.8D-02, 0.0D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.028091 1 O s 2 -1.252204 1 O s - 7 -1.204094 1 O px 17 -0.851044 2 H s - 13 -0.605509 1 O dyy 3 0.583864 1 O px + 7 1.204094 1 O px 17 -0.851044 2 H s + 13 -0.605509 1 O dyy 3 -0.583864 1 O px 18 -0.424749 3 H s 10 -0.385292 1 O dxx 16 -0.334053 2 H s 19 -0.331970 3 H s - + Vector 14 Occ=0.000000D+00 E= 2.036107D+00 Symmetry=a' - MO Center= 1.7D-01, 7.7D-02, 0.0D+00, r^2= 6.2D-01 + MO Center= -1.7D-01, -7.7D-02, 0.0D+00, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.958879 1 O dxx 13 -0.621574 1 O dyy 11 0.453516 1 O dxy 15 -0.289299 1 O dzz 6 -0.158141 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.053763D+00 Symmetry=a" - MO Center= 1.4D-01, 6.6D-02, 0.0D+00, r^2= 6.1D-01 + MO Center= -1.4D-01, -6.6D-02, 0.0D+00, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.475428 1 O dyz 12 -0.906618 1 O dxz - + center of mass -------------- - x = 0.10344996 y = 0.10402358 z = 0.00000000 + x = -0.10344998 y = -0.10402351 z = 0.00000000 moments of inertia (a.u.) ------------------ - 5.253967422888 -0.560338375045 0.000000000000 - -0.560338375045 2.799456634083 0.000000000000 - 0.000000000000 0.000000000000 8.053424056971 - + 5.253967305918 -0.560338625828 0.000000000000 + -0.560338625828 2.799456765315 0.000000000000 + 0.000000000000 0.000000000000 8.053424071233 + Mulliken analysis of the total density -------------------------------------- @@ -12110,32 +12122,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.81 2.00 0.91 2.80 0.97 2.08 0.06 2 H 1 0.56 0.47 0.09 3 H 1 0.62 0.37 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 -0.907711 0.000000 -0.064285 - 1 0 1 0 -0.168304 0.000000 0.714571 + + 1 1 0 0 0.907711 0.000000 0.064285 + 1 0 1 0 0.168304 0.000000 -0.714571 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -4.407861 0.000000 2.504007 2 1 1 0 -0.016604 0.000000 0.470147 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -2.994528 0.000000 5.240155 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.540788 0.000000 0.000000 - - Parallel integral file used 3 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF @@ -12146,21 +12158,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 O 0.243054 0.145400 0.000000 0.067123 0.112193 0.000000 - 2 H -1.087825 1.352135 0.000000 -0.000017 0.000000 0.000000 - 3 H -0.920892 -1.800766 0.000000 -0.067105 -0.112193 0.000000 - + 1 O -0.243054 -0.145400 0.000000 -0.067123 -0.112193 0.000000 + 2 H 1.087825 -1.352135 0.000000 0.000017 0.000000 0.000000 + 3 H 0.920892 1.800766 0.000000 0.067105 0.112193 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.02 | ---------------------------------------- - | WALL | 0.00 | 0.01 | + | WALL | 0.00 | 0.02 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.96980571 -1.5D-07 0.00001 0.00001 0.00043 0.00092 4.3 +@ 4 -75.96980571 -1.5D-07 0.00001 0.00001 0.00043 0.00092 10.4 ok ok ok ok Internal coordinate gradient before constraints @@ -12172,13 +12184,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95067 0.00001 2*Stretch OH2 3 1 1.20000 0.13073 3 Bend HOH 3 1 2 101.31679 -0.00001 - + Internal coordinate gradient after constraints @@ -12188,13 +12200,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95067 0.00001 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 101.31679 -0.00001 - + ---------------------- Optimization converged @@ -12203,7 +12215,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -75.96980571 -1.5D-07 0.00001 0.00001 0.00043 0.00092 4.3 +@ 4 -75.96980571 -1.5D-07 0.00001 0.00001 0.00043 0.00092 10.4 ok ok ok ok Internal coordinate gradient before constraints @@ -12215,13 +12227,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95067 0.00001 2*Stretch OH2 3 1 1.20000 0.13073 3 Bend HOH 3 1 2 101.31679 -0.00001 - + Internal coordinate gradient after constraints @@ -12231,57 +12243,57 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95067 0.00001 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 101.31679 -0.00001 - - - + + + Geometry "geometry" -> "h2o_cs" ------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.12861864 0.07694253 0.00000000 - 2 H 1.0000 -0.57565209 0.71551882 0.00000000 - 3 H 1.0000 -0.48731514 -0.95292425 0.00000000 - + 1 O 8.0000 -0.12861866 -0.07694249 0.00000000 + 2 H 1.0000 0.57565201 -0.71551884 0.00000000 + 3 H 1.0000 0.48731523 0.95292423 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 8.2976532923 + + Effective nuclear repulsion energy (a.u.) 8.2976532814 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0642848746 0.7145712015 0.0000000000 - + 0.0642846801 -0.7145705883 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 3 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (user) @@ -12290,13 +12302,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Units are Angstrom for bonds and degrees for angles Constants are marked with an asterisk (*). - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch OH1 2 1 0.95067 -0.14933 2*Stretch OH2 3 1 1.20000 0.00000 3 Bend HOH 3 1 2 101.31679 -6.68321 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -12310,13 +12322,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 0.4s wall: 0.8s - - - NWChem Input Module - ------------------- - - + Task times cpu: 0.7s wall: 2.3s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -12327,12 +12333,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 6488 6488 4.90e+04 1.61e+04 1.96e+04 0 0 0 -number of processes/call 1.05e+00 1.15e+00 1.07e+00 0.00e+00 0.00e+00 -bytes total: 2.05e+07 1.20e+07 4.72e+06 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 1.42e+06 7.72e+05 7.24e+05 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 30600 bytes - +calls: 6884 6884 4.05e+04 1.47e+04 1.76e+04 0 0 1723 +number of processes/call 1.27e+00 1.22e+00 1.22e+00 0.00e+00 0.00e+00 +bytes total: 1.99e+07 1.05e+07 5.69e+06 0.00e+00 0.00e+00 1.38e+04 +bytes remote: 3.12e+06 1.14e+06 1.52e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 26048 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -12346,13 +12351,20 @@ MA usage statistics: maximum total bytes 1060016 22509336 maximum total K-bytes 1061 22510 maximum total M-bytes 2 23 - - + + + NWChem Input Module + ------------------- + + + + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -12360,21 +12372,24 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, - Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z.Zhang. - Total times cpu: 1.8s wall: 4.3s + Total times cpu: 3.1s wall: 10.4s diff --git a/QA/tests/sadsmall/sadsmall.out b/QA/tests/sadsmall/sadsmall.out index 5394420f76..c0bedbe3f3 100644 --- a/QA/tests/sadsmall/sadsmall.out +++ b/QA/tests/sadsmall/sadsmall.out @@ -1,3 +1,4 @@ +All connections between all procs tested: SUCCESS argument 1 = sadsmall.nw @@ -35,7 +36,7 @@ task scf saddle - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ @@ -43,7 +44,7 @@ task scf saddle Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -68,29 +69,31 @@ task scf saddle Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Mon Oct 25 15:36:35 2010 + hostname = arcen + program = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/../bin/LINUX64/nwchem + date = Tue Sep 24 14:37:13 2013 - compiled = Mon_Oct_25_14:31:37_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = sadsmall.nw - prefix = sadsmall. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.db - status = startup - nproc = 4 - time left = -1s + compiled = Tue_Sep_24_14:15:10_2013 + source = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10 + nwchem branch = Development + nwchem revision = 24582 + ga revision = 10418 + input = sadsmall.nw + prefix = sadsmall. + data base = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.db + status = startup + nproc = 4 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -98,8 +101,8 @@ task scf saddle Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir @@ -108,8 +111,8 @@ task scf saddle ------------------- - library name resolved from: .nwchemrc - library file name is: + library name resolved from: environment + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -241,11 +244,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.01640926 0.68121229 0.00000000 - 2 o 8.0000 0.05762644 -0.79693477 0.00000000 - 3 h 1.0000 -1.30637889 0.13717335 0.00000000 - 4 h 1.0000 0.47191146 1.07551552 0.87890150 - 5 h 1.0000 0.47191146 1.07551552 -0.87890150 + 1 c 6.0000 0.01640926 0.68121229 0.00000000 + 2 o 8.0000 -0.05762644 -0.79693477 0.00000000 + 3 h 1.0000 1.30637889 0.13717335 0.00000000 + 4 h 1.0000 -0.47191146 1.07551552 -0.87890150 + 5 h 1.0000 -0.47191146 1.07551552 0.87890150 Atomic Mass ----------- @@ -300,11 +303,11 @@ task scf saddle ------------------- 5 geometry - c -0.01640926 0.68121229 0.00000000 - o 0.05762644 -0.79693477 0.00000000 - h -1.30637889 0.13717335 0.00000000 - h 0.47191146 1.07551552 0.87890150 - h 0.47191146 1.07551552 -0.87890150 + c 0.01640926 0.68121229 0.00000000 + o -0.05762644 -0.79693477 0.00000000 + h 1.30637889 0.13717335 0.00000000 + h -0.47191146 1.07551552 -0.87890150 + h -0.47191146 1.07551552 0.87890150 ============================================================================== internuclear distances @@ -394,11 +397,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.01640926 0.68121229 0.00000000 - 2 o 8.0000 0.05762644 -0.79693477 0.00000000 - 3 h 1.0000 -1.30637889 0.13717335 0.00000000 - 4 h 1.0000 0.47191146 1.07551552 0.87890150 - 5 h 1.0000 0.47191146 1.07551552 -0.87890150 + 1 c 6.0000 0.01640926 0.68121229 0.00000000 + 2 o 8.0000 -0.05762644 -0.79693477 0.00000000 + 3 h 1.0000 1.30637889 0.13717335 0.00000000 + 4 h 1.0000 -0.47191146 1.07551552 -0.87890150 + 5 h 1.0000 -0.47191146 1.07551552 0.87890150 Atomic Mass ----------- @@ -444,15 +447,15 @@ task scf saddle charge = 0.00 wavefunction = UHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 0.0s + Forming initial guess at 1.1s - Starting SCF solution at 0.1s + Starting SCF solution at 1.1s @@ -460,8 +463,8 @@ task scf saddle ------------------ Total SCF energy = -113.706031585359 - One electron energy = -220.055731561898 - Two electron energy = 73.681865369210 + One electron energy = -220.055731561900 + Two electron energy = 73.681865369211 Nuclear repulsion energy = 32.667834607329 Sz = 0.5000 @@ -480,17 +483,17 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c -0.031009 1.287305 0.000000 0.045859 0.087218 0.000000 - 2 o 0.108898 -1.505988 0.000000 -0.034981 0.005264 0.000000 - 3 h -2.468698 0.259220 0.000000 -0.054894 -0.080807 0.000000 - 4 h 0.891783 2.032430 1.660883 0.022008 -0.005837 -0.006884 - 5 h 0.891783 2.032430 -1.660883 0.022008 -0.005837 0.006884 + 1 c 0.031009 1.287305 0.000000 -0.045859 0.087218 0.000000 + 2 o -0.108898 -1.505988 0.000000 0.034981 0.005264 0.000000 + 3 h 2.468698 0.259220 0.000000 0.054894 -0.080807 0.000000 + 4 h -0.891783 2.032430 -1.660883 -0.022008 -0.005837 0.006884 + 5 h -0.891783 2.032430 1.660883 -0.022008 -0.005837 -0.006884 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -113.70603159 0.0D+00 0.08198 0.03537 0.00000 0.00000 0.4 - ok ok +@ 0 -113.70603159 0.0D+00 0.08198 0.03537 0.00000 0.00000 2.0 + @@ -549,11 +552,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 -0.00964542 0.69364914 0.00000000 - 2 o 8.0000 0.04205942 -0.78544741 0.00000000 - 3 h 1.0000 -1.32755320 0.10503018 0.00000000 - 4 h 1.0000 0.48690021 1.07962500 0.87798923 - 5 h 1.0000 0.48690021 1.07962500 -0.87798923 + 1 c 6.0000 0.00964542 0.69364914 0.00000000 + 2 o 8.0000 -0.04205942 -0.78544741 0.00000000 + 3 h 1.0000 1.32755320 0.10503018 0.00000000 + 4 h 1.0000 -0.48690021 1.07962500 -0.87798923 + 5 h 1.0000 -0.48690021 1.07962500 0.87798923 Atomic Mass ----------- @@ -569,7 +572,7 @@ task scf saddle ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.1420129144 0.2694669486 0.0000000000 + 0.1420129144 0.2694669486 0.0000000000 Symmetry information -------------------- @@ -598,16 +601,16 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 0.4s + Forming initial guess at 2.0s - Starting SCF solution at 0.4s + Starting SCF solution at 2.0s @@ -635,16 +638,16 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c -0.018227 1.310807 0.000000 0.040788 0.084290 0.000000 - 2 o 0.079481 -1.484280 0.000000 -0.030289 0.004700 0.000000 - 3 h -2.508712 0.198478 0.000000 -0.054950 -0.076191 0.000000 - 4 h 0.920108 2.040195 1.659159 0.022226 -0.006399 -0.007376 - 5 h 0.920108 2.040195 -1.659159 0.022226 -0.006399 0.007376 + 1 c 0.018227 1.310807 0.000000 -0.040788 0.084290 0.000000 + 2 o -0.079481 -1.484280 0.000000 0.030289 0.004700 0.000000 + 3 h 2.508712 0.198478 0.000000 0.054950 -0.076191 0.000000 + 4 h -0.920108 2.040195 -1.659159 -0.022226 -0.006399 0.007376 + 5 h -0.920108 2.040195 1.659159 -0.022226 -0.006399 -0.007376 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -113.69417407 1.2D-02 0.08124 0.03435 0.02443 0.06000 0.7 +@ 1 -113.69417407 1.2D-02 0.08124 0.03435 0.02443 0.06000 2.8 @@ -709,11 +712,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.00354658 0.69480232 0.00000000 - 2 o 8.0000 0.00375062 -0.78760000 0.00000000 - 3 h 1.0000 -1.29308940 0.08717762 0.00000000 - 4 h 1.0000 0.48222670 1.08905099 0.88266437 - 5 h 1.0000 0.48222670 1.08905099 -0.88266437 + 1 c 6.0000 -0.00354658 0.69480232 0.00000000 + 2 o 8.0000 -0.00375062 -0.78760000 0.00000000 + 3 h 1.0000 1.29308940 0.08717762 0.00000000 + 4 h 1.0000 -0.48222670 1.08905099 -0.88266437 + 5 h 1.0000 -0.48222670 1.08905099 0.88266437 Atomic Mass ----------- @@ -729,7 +732,7 @@ task scf saddle ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5241184656 0.2518881712 0.0000000000 + 0.5241184656 0.2518881712 0.0000000000 Symmetry information -------------------- @@ -758,16 +761,16 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 0.7s + Forming initial guess at 2.8s - Starting SCF solution at 0.7s + Starting SCF solution at 2.8s @@ -775,9 +778,9 @@ task scf saddle ------------------ Total SCF energy = -113.692437271784 - One electron energy = -220.095298781442 + One electron energy = -220.095298781446 Two electron energy = 73.703605444269 - Nuclear repulsion energy = 32.699256065389 + Nuclear repulsion energy = 32.699256065392 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -795,16 +798,16 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c 0.006702 1.312986 0.000000 0.037987 0.075364 0.000000 - 2 o 0.007088 -1.488348 0.000000 -0.028484 0.002442 0.000000 - 3 h -2.443585 0.164742 0.000000 -0.047627 -0.069530 0.000000 - 4 h 0.911276 2.058008 1.667994 0.019062 -0.004138 -0.006521 - 5 h 0.911276 2.058008 -1.667994 0.019062 -0.004138 0.006521 + 1 c -0.006702 1.312986 0.000000 -0.037987 0.075364 0.000000 + 2 o -0.007088 -1.488348 0.000000 0.028484 0.002442 0.000000 + 3 h 2.443585 0.164742 0.000000 0.047627 -0.069530 0.000000 + 4 h -0.911276 2.058008 -1.667994 -0.019062 -0.004138 0.006521 + 5 h -0.911276 2.058008 1.667994 -0.019062 -0.004138 -0.006521 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -113.69243727 1.7D-03 0.07263 0.03058 0.02836 0.07205 1.0 +@ 2 -113.69243727 1.7D-03 0.07263 0.03058 0.02836 0.07205 3.5 @@ -870,11 +873,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.02998580 0.69027622 0.00000000 - 2 o 8.0000 -0.03583212 -0.78767718 0.00000000 - 3 h 1.0000 -1.24803551 0.07786366 0.00000000 - 4 h 1.0000 0.46627152 1.09600961 0.89610828 - 5 h 1.0000 0.46627152 1.09600961 -0.89610828 + 1 c 6.0000 -0.02998580 0.69027622 0.00000000 + 2 o 8.0000 0.03583212 -0.78767718 0.00000000 + 3 h 1.0000 1.24803551 0.07786366 0.00000000 + 4 h 1.0000 -0.46627152 1.09600961 -0.89610828 + 5 h 1.0000 -0.46627152 1.09600961 0.89610828 Atomic Mass ----------- @@ -890,7 +893,7 @@ task scf saddle ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.7979078512 0.2081018423 0.0000000000 + 0.7979078513 0.2081018424 0.0000000000 Symmetry information -------------------- @@ -919,26 +922,26 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 1.0s + Forming initial guess at 3.6s - Starting SCF solution at 1.0s + Starting SCF solution at 3.6s Final UHF results ------------------ - Total SCF energy = -113.692918644305 - One electron energy = -220.419604145428 - Two electron energy = 73.848086714165 - Nuclear repulsion energy = 32.878598786958 + Total SCF energy = -113.692918644306 + One electron energy = -220.419604145546 + Two electron energy = 73.848086714221 + Nuclear repulsion energy = 32.878598787020 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -956,16 +959,16 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c 0.056665 1.304433 0.000000 0.039830 0.063446 0.000000 - 2 o -0.067713 -1.488494 0.000000 -0.026307 0.000815 0.000000 - 3 h -2.358445 0.147141 0.000000 -0.039937 -0.059588 0.000000 - 4 h 0.881125 2.071158 1.693399 0.013207 -0.002337 -0.004210 - 5 h 0.881125 2.071158 -1.693399 0.013207 -0.002337 0.004210 + 1 c -0.056665 1.304433 0.000000 -0.039830 0.063446 0.000000 + 2 o 0.067713 -1.488494 0.000000 0.026307 0.000815 0.000000 + 3 h 2.358445 0.147141 0.000000 0.039937 -0.059588 0.000000 + 4 h -0.881125 2.071158 -1.693399 -0.013207 -0.002337 0.004210 + 5 h -0.881125 2.071158 1.693399 -0.013207 -0.002337 -0.004210 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -113.69291864 -4.8D-04 0.06176 0.02550 0.03522 0.08394 1.2 +@ 3 -113.69291864 -4.8D-04 0.06176 0.02550 0.03522 0.08394 4.2 @@ -1030,11 +1033,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.06193520 0.67905726 0.00000000 - 2 o 8.0000 -0.07603959 -0.78330001 0.00000000 - 3 h 1.0000 -1.20012029 0.07126828 0.00000000 - 4 h 1.0000 0.44644294 1.10272820 0.90829326 - 5 h 1.0000 0.44644294 1.10272820 -0.90829326 + 1 c 6.0000 -0.06193520 0.67905726 0.00000000 + 2 o 8.0000 0.07603959 -0.78330001 0.00000000 + 3 h 1.0000 1.20012029 0.07126828 0.00000000 + 4 h 1.0000 -0.44644294 1.10272820 -0.90829326 + 5 h 1.0000 -0.44644294 1.10272820 0.90829326 Atomic Mass ----------- @@ -1044,13 +1047,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.1820183378 + Effective nuclear repulsion energy (a.u.) 33.1820183379 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.0278974060 0.1599995025 0.0000000000 + 1.0278974063 0.1599995025 0.0000000000 Symmetry information -------------------- @@ -1079,26 +1082,26 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 1.2s + Forming initial guess at 4.2s - Starting SCF solution at 1.2s + Starting SCF solution at 4.2s Final UHF results ------------------ - Total SCF energy = -113.693314710932 - One electron energy = -220.982605069729 - Two electron energy = 74.107272020979 - Nuclear repulsion energy = 33.182018337818 + Total SCF energy = -113.693314710934 + One electron energy = -220.982605069812 + Two electron energy = 74.107272021012 + Nuclear repulsion energy = 33.182018337866 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -1116,16 +1119,16 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c 0.117041 1.283232 0.000000 0.040067 0.045722 0.000000 - 2 o -0.143694 -1.480222 0.000000 -0.021908 0.000835 0.000000 - 3 h -2.267898 0.134678 0.000000 -0.032131 -0.045856 0.000000 - 4 h 0.843655 2.083854 1.716425 0.006986 -0.000350 -0.002603 - 5 h 0.843655 2.083854 -1.716425 0.006986 -0.000350 0.002603 + 1 c -0.117041 1.283232 0.000000 -0.040067 0.045722 0.000000 + 2 o 0.143694 -1.480222 0.000000 0.021908 0.000835 0.000000 + 3 h 2.267898 0.134678 0.000000 0.032131 -0.045856 0.000000 + 4 h -0.843655 2.083854 -1.716425 -0.006986 -0.000350 0.002603 + 5 h -0.843655 2.083854 1.716425 -0.006986 -0.000350 -0.002603 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -113.69331471 -4.0D-04 0.04885 0.01933 0.03787 0.08887 1.5 +@ 4 -113.69331471 -4.0D-04 0.04885 0.01933 0.03787 0.08887 4.8 @@ -1190,11 +1193,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.07160303 0.68116786 0.00000000 - 2 o 8.0000 -0.11062422 -0.76611851 0.00000000 - 3 h 1.0000 -1.15040288 0.05934639 0.00000000 - 4 h 1.0000 0.43404264 1.09904309 0.91880741 - 5 h 1.0000 0.43404264 1.09904309 -0.91880741 + 1 c 6.0000 -0.07160303 0.68116786 0.00000000 + 2 o 8.0000 0.11062422 -0.76611851 0.00000000 + 3 h 1.0000 1.15040288 0.05934639 0.00000000 + 4 h 1.0000 -0.43404264 1.09904309 -0.91880741 + 5 h 1.0000 -0.43404264 1.09904309 0.91880741 Atomic Mass ----------- @@ -1204,13 +1207,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.5681808383 + Effective nuclear repulsion energy (a.u.) 33.5681808384 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.3940380333 0.4072201819 0.0000000000 + 1.3940380334 0.4072201817 0.0000000000 Symmetry information -------------------- @@ -1239,26 +1242,26 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 1.5s + Forming initial guess at 4.8s - Starting SCF solution at 1.5s + Starting SCF solution at 4.9s Final UHF results ------------------ - Total SCF energy = -113.693310514649 - One electron energy = -221.710297794077 - Two electron energy = 74.448806441123 - Nuclear repulsion energy = 33.568180838305 + Total SCF energy = -113.693310514650 + One electron energy = -221.710297794194 + Two electron energy = 74.448806441170 + Nuclear repulsion energy = 33.568180838374 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -1276,16 +1279,16 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c 0.135310 1.287221 0.000000 0.025698 0.030826 0.000000 - 2 o -0.209049 -1.447754 0.000000 -0.012799 0.001358 0.000000 - 3 h -2.173946 0.112148 0.000000 -0.020759 -0.029431 0.000000 - 4 h 0.820222 2.076890 1.736294 0.003930 -0.001376 -0.000856 - 5 h 0.820222 2.076890 -1.736294 0.003930 -0.001376 0.000856 + 1 c -0.135310 1.287221 0.000000 -0.025698 0.030826 0.000000 + 2 o 0.209049 -1.447754 0.000000 0.012799 0.001358 0.000000 + 3 h 2.173946 0.112148 0.000000 0.020759 -0.029431 0.000000 + 4 h -0.820222 2.076890 -1.736294 -0.003930 -0.001376 0.000856 + 5 h -0.820222 2.076890 1.736294 -0.003930 -0.001376 -0.000856 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -113.69331051 4.2D-06 0.03185 0.01232 0.03363 0.09360 1.7 +@ 5 -113.69331051 4.2D-06 0.03185 0.01232 0.03363 0.09360 5.4 @@ -1349,11 +1352,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.07792154 0.68159314 0.00000000 - 2 o 8.0000 -0.14601820 -0.75220204 0.00000000 - 3 h 1.0000 -1.10317211 0.04546718 0.00000000 - 4 h 1.0000 0.42496499 1.09881182 0.92421516 - 5 h 1.0000 0.42496499 1.09881182 -0.92421516 + 1 c 6.0000 -0.07792154 0.68159314 0.00000000 + 2 o 8.0000 0.14601820 -0.75220204 0.00000000 + 3 h 1.0000 1.10317211 0.04546718 0.00000000 + 4 h 1.0000 -0.42496499 1.09881182 -0.92421516 + 5 h 1.0000 -0.42496499 1.09881182 0.92421516 Atomic Mass ----------- @@ -1363,13 +1366,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 33.9344403375 + Effective nuclear repulsion energy (a.u.) 33.9344403377 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.8025311785 0.5953266894 0.0000000000 + 1.8025311786 0.5953266894 0.0000000000 Symmetry information -------------------- @@ -1398,16 +1401,16 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 1.7s + Forming initial guess at 5.5s - Starting SCF solution at 1.7s + Starting SCF solution at 5.5s @@ -1415,9 +1418,9 @@ task scf saddle ------------------ Total SCF energy = -113.693413071183 - One electron energy = -222.389903307584 - Two electron energy = 74.762049898854 - Nuclear repulsion energy = 33.934440337547 + One electron energy = -222.389903307863 + Two electron energy = 74.762049898983 + Nuclear repulsion energy = 33.934440337696 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -1435,16 +1438,16 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c 0.147250 1.288024 0.000000 0.006017 0.014772 0.000000 - 2 o -0.275934 -1.421456 0.000000 -0.003384 -0.002317 0.000000 - 3 h -2.084693 0.085921 0.000000 -0.006680 -0.009550 0.000000 - 4 h 0.803067 2.076453 1.746513 0.002024 -0.001453 -0.000197 - 5 h 0.803067 2.076453 -1.746513 0.002024 -0.001453 0.000197 + 1 c -0.147250 1.288024 0.000000 -0.006017 0.014772 0.000000 + 2 o 0.275934 -1.421456 0.000000 0.003384 -0.002317 0.000000 + 3 h 2.084693 0.085921 0.000000 0.006680 -0.009550 0.000000 + 4 h -0.803067 2.076453 -1.746513 -0.002024 -0.001453 0.000197 + 5 h -0.803067 2.076453 1.746513 -0.002024 -0.001453 -0.000197 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -113.69341307 -1.0D-04 0.01041 0.00424 0.03137 0.08898 2.0 +@ 6 -113.69341307 -1.0D-04 0.01041 0.00424 0.03137 0.08898 6.1 @@ -1505,11 +1508,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.08933667 0.67075638 0.00000000 - 2 o 8.0000 -0.16319131 -0.74767906 0.00000000 - 3 h 1.0000 -1.07963321 0.04477962 0.00000000 - 4 h 1.0000 0.41607453 1.10231249 0.92481235 - 5 h 1.0000 0.41607453 1.10231249 -0.92481235 + 1 c 6.0000 -0.08933667 0.67075638 0.00000000 + 2 o 8.0000 0.16319131 -0.74767906 0.00000000 + 3 h 1.0000 1.07963321 0.04477962 0.00000000 + 4 h 1.0000 -0.41607453 1.10231249 -0.92481235 + 5 h 1.0000 -0.41607453 1.10231249 0.92481235 Atomic Mass ----------- @@ -1519,13 +1522,13 @@ task scf saddle h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.1886479632 + Effective nuclear repulsion energy (a.u.) 34.1886479631 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.9218411184 0.5527644995 0.0000000000 + 1.9218411184 0.5527644995 0.0000000000 Symmetry information -------------------- @@ -1554,16 +1557,16 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 2.0s + Forming initial guess at 6.1s - Starting SCF solution at 2.0s + Starting SCF solution at 6.1s @@ -1571,9 +1574,9 @@ task scf saddle ------------------ Total SCF energy = -113.693635151307 - One electron energy = -222.862137152898 - Two electron energy = 74.979854038441 - Nuclear repulsion energy = 34.188647963151 + One electron energy = -222.862137152894 + Two electron energy = 74.979854038440 + Nuclear repulsion energy = 34.188647963147 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -1591,16 +1594,16 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c 0.168822 1.267546 0.000000 -0.001019 0.001563 0.000000 - 2 o -0.308387 -1.412909 0.000000 -0.001275 -0.000125 0.000000 - 3 h -2.040211 0.084621 0.000000 0.001121 -0.001371 0.000000 - 4 h 0.786267 2.083069 1.747642 0.000586 -0.000033 -0.000302 - 5 h 0.786267 2.083069 -1.747642 0.000586 -0.000033 0.000302 + 1 c -0.168822 1.267546 0.000000 0.001019 0.001563 0.000000 + 2 o 0.308387 -1.412909 0.000000 0.001275 -0.000125 0.000000 + 3 h 2.040211 0.084621 0.000000 -0.001121 -0.001371 0.000000 + 4 h -0.786267 2.083069 -1.747642 -0.000586 -0.000033 0.000302 + 5 h -0.786267 2.083069 1.747642 -0.000586 -0.000033 -0.000302 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -113.69363515 -2.2D-04 0.00193 0.00073 0.01743 0.04419 2.2 +@ 7 -113.69363515 -2.2D-04 0.00193 0.00073 0.01743 0.04419 6.7 @@ -1661,11 +1664,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.09571187 0.66776521 0.00000000 - 2 o 8.0000 -0.16353784 -0.74743781 0.00000000 - 3 h 1.0000 -1.08155894 0.04538889 0.00000000 - 4 h 1.0000 0.41402306 1.10338281 0.92597705 - 5 h 1.0000 0.41402306 1.10338281 -0.92597705 + 1 c 6.0000 -0.09571187 0.66776521 0.00000000 + 2 o 8.0000 0.16353784 -0.74743781 0.00000000 + 3 h 1.0000 1.08155894 0.04538889 0.00000000 + 4 h 1.0000 -0.41402306 1.10338281 -0.92597705 + 5 h 1.0000 -0.41402306 1.10338281 0.92597705 Atomic Mass ----------- @@ -1681,7 +1684,7 @@ task scf saddle ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.8661881506 0.5276933288 0.0000000000 + 1.8661881505 0.5276933289 0.0000000000 Symmetry information -------------------- @@ -1710,26 +1713,26 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 2.2s + Forming initial guess at 6.7s - Starting SCF solution at 2.2s + Starting SCF solution at 6.7s Final UHF results ------------------ - Total SCF energy = -113.693646997691 - One electron energy = -222.879775495848 - Two electron energy = 74.989953345539 - Nuclear repulsion energy = 34.196175152618 + Total SCF energy = -113.693646997692 + One electron energy = -222.879775495833 + Two electron energy = 74.989953345533 + Nuclear repulsion energy = 34.196175152608 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -1747,16 +1750,16 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c 0.180869 1.261893 0.000000 0.000300 -0.000393 0.000000 - 2 o -0.309042 -1.412453 0.000000 0.000116 -0.000287 0.000000 - 3 h -2.043850 0.085773 0.000000 -0.000458 0.000102 0.000000 - 4 h 0.782390 2.085091 1.749843 0.000021 0.000289 -0.000069 - 5 h 0.782390 2.085091 -1.749843 0.000021 0.000289 0.000069 + 1 c -0.180869 1.261893 0.000000 -0.000300 -0.000393 0.000000 + 2 o 0.309042 -1.412453 0.000000 -0.000116 -0.000287 0.000000 + 3 h 2.043850 0.085773 0.000000 0.000458 0.000102 0.000000 + 4 h -0.782390 2.085091 -1.749843 -0.000021 0.000289 0.000069 + 5 h -0.782390 2.085091 1.749843 -0.000021 0.000289 -0.000069 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -113.69364700 -1.2D-05 0.00036 0.00022 0.00400 0.01203 2.4 +@ 8 -113.69364700 -1.2D-05 0.00036 0.00022 0.00400 0.01203 7.2 ok ok @@ -1817,11 +1820,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.09444424 0.66854585 0.00000000 - 2 o 8.0000 -0.16318888 -0.74676050 0.00000000 - 3 h 1.0000 -1.08082618 0.04554218 0.00000000 - 4 h 1.0000 0.41411601 1.10257720 0.92616738 - 5 h 1.0000 0.41411601 1.10257720 -0.92616738 + 1 c 6.0000 -0.09444424 0.66854585 0.00000000 + 2 o 8.0000 0.16318888 -0.74676050 0.00000000 + 3 h 1.0000 1.08082618 0.04554218 0.00000000 + 4 h 1.0000 -0.41411601 1.10257720 -0.92616738 + 5 h 1.0000 -0.41411601 1.10257720 0.92616738 Atomic Mass ----------- @@ -1837,7 +1840,7 @@ task scf saddle ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.8735494726 0.5440287673 0.0000000000 + 1.8735494725 0.5440287673 0.0000000000 Symmetry information -------------------- @@ -1866,16 +1869,16 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 2.5s + Forming initial guess at 7.3s - Starting SCF solution at 2.5s + Starting SCF solution at 7.3s @@ -1883,9 +1886,9 @@ task scf saddle ------------------ Total SCF energy = -113.693648659652 - One electron energy = -222.898117999690 - Two electron energy = 74.998622151587 - Nuclear repulsion energy = 34.205847188451 + One electron energy = -222.898117999688 + Two electron energy = 74.998622151586 + Nuclear repulsion energy = 34.205847188450 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -1903,16 +1906,16 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c 0.178474 1.263368 0.000000 -0.000024 -0.000146 0.000000 - 2 o -0.308382 -1.411173 0.000000 -0.000074 0.000212 0.000000 - 3 h -2.042465 0.086062 0.000000 -0.000037 -0.000175 0.000000 - 4 h 0.782566 2.083569 1.750203 0.000067 0.000055 -0.000044 - 5 h 0.782566 2.083569 -1.750203 0.000067 0.000055 0.000044 + 1 c -0.178474 1.263368 0.000000 0.000024 -0.000146 0.000000 + 2 o 0.308382 -1.411173 0.000000 0.000074 0.000212 0.000000 + 3 h 2.042465 0.086062 0.000000 0.000037 -0.000175 0.000000 + 4 h -0.782566 2.083569 -1.750203 -0.000067 0.000055 0.000044 + 5 h -0.782566 2.083569 1.750203 -0.000067 0.000055 -0.000044 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -113.69364866 -1.7D-06 0.00020 0.00009 0.00106 0.00240 2.6 +@ 9 -113.69364866 -1.7D-06 0.00020 0.00009 0.00106 0.00240 7.7 ok ok ok @@ -1973,11 +1976,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.09466377 0.66868922 0.00000000 - 2 o 8.0000 -0.16331977 -0.74675620 0.00000000 - 3 h 1.0000 -1.08060988 0.04556461 0.00000000 - 4 h 1.0000 0.41396354 1.10249214 0.92638809 - 5 h 1.0000 0.41396354 1.10249214 -0.92638809 + 1 c 6.0000 -0.09466377 0.66868922 0.00000000 + 2 o 8.0000 0.16331977 -0.74675620 0.00000000 + 3 h 1.0000 1.08060988 0.04556461 0.00000000 + 4 h 1.0000 -0.41396354 1.10249214 -0.92638809 + 5 h 1.0000 -0.41396354 1.10249214 0.92638809 Atomic Mass ----------- @@ -1993,7 +1996,7 @@ task scf saddle ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.8732066394 0.5454403843 0.0000000000 + 1.8732066394 0.5454403843 0.0000000000 Symmetry information -------------------- @@ -2022,26 +2025,26 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + input vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-dev/nwchem-dev-2013-09-10/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 2.7s + Forming initial guess at 7.7s - Starting SCF solution at 2.7s + Starting SCF solution at 7.7s Final UHF results ------------------ - Total SCF energy = -113.693648756115 - One electron energy = -222.894756201772 - Two electron energy = 74.997058592676 - Nuclear repulsion energy = 34.204048852982 + Total SCF energy = -113.693648756114 + One electron energy = -222.894756201769 + Two electron energy = 74.997058592675 + Nuclear repulsion energy = 34.204048852980 Sz = 0.5000 Sz(Sz+1) = 0.7500 @@ -2059,16 +2062,16 @@ task scf saddle atom coordinates gradient x y z x y z - 1 c 0.178889 1.263639 0.000000 -0.000034 -0.000034 0.000000 - 2 o -0.308630 -1.411165 0.000000 -0.000023 0.000046 0.000000 - 3 h -2.042057 0.086105 0.000000 -0.000004 -0.000051 0.000000 - 4 h 0.782278 2.083408 1.750620 0.000030 0.000019 -0.000007 - 5 h 0.782278 2.083408 -1.750620 0.000030 0.000019 0.000007 + 1 c -0.178889 1.263639 0.000000 0.000034 -0.000034 0.000000 + 2 o 0.308630 -1.411165 0.000000 0.000023 0.000046 0.000000 + 3 h 2.042057 0.086105 0.000000 0.000004 -0.000051 0.000000 + 4 h -0.782278 2.083408 -1.750620 -0.000030 0.000019 0.000007 + 5 h -0.782278 2.083408 1.750620 -0.000030 0.000019 -0.000007 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -113.69364876 -9.6D-08 0.00005 0.00003 0.00026 0.00042 2.8 +@ 10 -113.69364876 -9.6D-08 0.00005 0.00003 0.00026 0.00042 8.1 ok ok ok ok @@ -2099,7 +2102,7 @@ task scf saddle Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -113.69364876 -9.6D-08 0.00005 0.00003 0.00026 0.00042 2.8 +@ 10 -113.69364876 -9.6D-08 0.00005 0.00003 0.00026 0.00042 8.1 ok ok ok ok @@ -2131,11 +2134,11 @@ task scf saddle No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.09466377 0.66868922 0.00000000 - 2 o 8.0000 -0.16331977 -0.74675620 0.00000000 - 3 h 1.0000 -1.08060988 0.04556461 0.00000000 - 4 h 1.0000 0.41396354 1.10249214 0.92638809 - 5 h 1.0000 0.41396354 1.10249214 -0.92638809 + 1 c 6.0000 -0.09466377 0.66868922 0.00000000 + 2 o 8.0000 0.16331977 -0.74675620 0.00000000 + 3 h 1.0000 1.08060988 0.04556461 0.00000000 + 4 h 1.0000 -0.41396354 1.10249214 -0.92638809 + 5 h 1.0000 -0.41396354 1.10249214 0.92638809 Atomic Mass ----------- @@ -2151,7 +2154,7 @@ task scf saddle ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.8732066394 0.5454403843 0.0000000000 + 1.8732066394 0.5454403843 0.0000000000 Symmetry information -------------------- @@ -2218,7 +2221,7 @@ task scf saddle - Task times cpu: 2.2s wall: 2.8s + Task times cpu: 2.3s wall: 7.1s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -2229,10 +2232,10 @@ task scf saddle ------------------------------ create destroy get put acc scatter gather read&inc -calls: 8386 8386 7.40e+04 8973 2.09e+04 1115 0 5173 -number of processes/call 1.14e+00 1.45e+00 1.30e+00 1.70e+00 0.00e+00 -bytes total: 2.69e+07 1.07e+07 5.84e+06 2.19e+05 0.00e+00 4.14e+04 -bytes remote: 6.09e+06 1.91e+06 3.08e+06 -2.38e+05 0.00e+00 0.00e+00 +calls: 8386 8386 7.56e+04 9730 2.38e+04 1115 0 6388 +number of processes/call 1.15e+00 1.42e+00 1.31e+00 1.70e+00 0.00e+00 +bytes total: 2.83e+07 1.41e+07 8.41e+06 2.19e+05 0.00e+00 5.11e+04 +bytes remote: 7.05e+06 1.91e+06 4.29e+06 -2.38e+05 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 57032 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -2271,18 +2274,21 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin, + P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, + R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, + L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, + K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, + B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, + Z.Zhang. - Total times cpu: 2.2s wall: 2.8s + Total times cpu: 2.3s wall: 8.1s