diff --git a/QA/tests/cosmo_h3co/cosmo_h3co.nw b/QA/tests/cosmo_h3co/cosmo_h3co.nw index 75ee3db1d2..8bc4185a6e 100644 --- a/QA/tests/cosmo_h3co/cosmo_h3co.nw +++ b/QA/tests/cosmo_h3co/cosmo_h3co.nw @@ -22,6 +22,8 @@ end driver tight + xmax 0.00180 + xrms 0.00120 end task scf optimize diff --git a/QA/tests/cosmo_h3co/cosmo_h3co.out b/QA/tests/cosmo_h3co/cosmo_h3co.out index 54618a6c33..f4042dcc13 100644 --- a/QA/tests/cosmo_h3co/cosmo_h3co.out +++ b/QA/tests/cosmo_h3co/cosmo_h3co.out @@ -28,6 +28,8 @@ end driver tight + xmax 0.00180 + xrms 0.00120 end task scf optimize @@ -73,12 +75,12 @@ task scf optimize hostname = arcen program = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/../bin/LINUX64/nwchem - date = Wed Oct 23 14:03:11 2013 + date = Wed Oct 30 14:05:47 2013 - compiled = Wed_Oct_23_13:57:40_2013 + compiled = Wed_Oct_30_10:08:46_2013 source = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16 nwchem branch = Development - nwchem revision = 24691 + nwchem revision = 24741 ga revision = 10432 input = cosmo_h3co.nw prefix = h3co_dat. @@ -250,8 +252,8 @@ task scf optimize maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 - maximum cartesian step threshold (xmax) = 0.000060 - rms cartesian step threshold (xrms) = 0.000040 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 1.0D-07 @@ -519,7 +521,7 @@ task scf optimize 16 a1 17 a1 18 e 19 e - Starting SCF solution at 1.2s + Starting SCF solution at 1.1s @@ -538,7 +540,7 @@ task scf optimize Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/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 = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -547,39 +549,39 @@ 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 0.1 - 3 -114.3810582621 1.34D-02 5.65D-03 0.1 + 1 -114.2840465885 1.28D+00 4.83D-01 0.1 + 2 -114.3777046318 2.00D-01 8.02D-02 0.1 + 3 -114.3810582620 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 + 5 -114.3810797791 8.48D-06 3.36D-06 0.2 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5071135026 1.35D-01 5.83D-02 2.5 - 2 -114.5105431957 2.77D-02 1.42D-02 3.5 - 3 -114.5106791517 5.27D-03 2.68D-03 4.6 - 4 -114.5106838715 9.76D-04 4.75D-04 5.4 - 5 -114.5106840308 1.80D-04 8.82D-05 6.2 - 6 -114.5106840362 3.32D-05 1.66D-05 6.7 + 1 -114.5071135026 1.35D-01 5.83D-02 2.4 + 2 -114.5105431954 2.77D-02 1.42D-02 3.4 + 3 -114.5106791517 5.27D-03 2.68D-03 4.3 + 4 -114.5106838715 9.76D-04 4.75D-04 5.2 + 5 -114.5106840308 1.80D-04 8.82D-05 5.9 + 6 -114.5106840361 3.32D-05 1.66D-05 6.4 COSMO solvation results ----------------------- - gas phase energy = -114.3810797792 - sol phase energy = -114.5106840362 + gas phase energy = -114.3810797791 + sol phase energy = -114.5106840361 (electrostatic) solvation energy = 0.1296042570 ( 81.33 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.510684036185 - One-electron energy = -235.029282667269 - Two-electron energy = 81.743576451904 + Total SCF energy = -114.510684036123 + One-electron energy = -235.029282719911 + Two-electron energy = 81.743576501467 Nuclear repulsion energy = 34.505872551266 - Time for solution = 6.6s + Time for solution = 6.4s @@ -625,20 +627,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121269D+01 Symmetry=a1 - MO Center= 0.0D+00, 8.5D-22, 5.6D-01, r^2= 2.7D-02 + MO Center= 5.1D-21, 4.2D-22, 5.6D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995808 2 C s Vector 3 Occ=2.000000D+00 E=-1.182373D+00 Symmetry=a1 - MO Center= -2.5D-16, 1.4D-17, -4.5D-01, r^2= 6.5D-01 + MO Center= -1.6D-18, -1.7D-18, -4.5D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437657 1 O s 2 0.420222 1 O s 1 -0.195168 1 O s 17 0.190543 2 C s Vector 4 Occ=2.000000D+00 E=-8.263753D-01 Symmetry=a1 - MO Center= -1.4D-17, -2.5D-17, 6.0D-01, r^2= 1.4D+00 + MO Center= -1.4D-17, -9.5D-18, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.308624 1 O s 17 -0.306771 2 C s @@ -646,48 +648,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.165148 2 C pz 16 0.158469 2 C s Vector 5 Occ=2.000000D+00 E=-5.434643D-01 Symmetry=e - MO Center= 6.5D-02, 1.9D-01, 4.9D-01, r^2= 1.4D+00 + MO Center= -2.0D-01, -2.0D-02, 4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.336422 2 C px 31 0.229674 3 H s - 32 0.214787 3 H s 19 0.210920 2 C py - 3 0.198040 1 O px 22 0.160388 2 C px - 35 -0.160444 5 H s 36 -0.150044 5 H s + 18 0.358842 2 C px 35 -0.231801 5 H s + 36 -0.216776 5 H s 3 0.211237 1 O px + 22 0.171076 2 C px 19 -0.169999 2 C py + 33 0.152559 4 H s Vector 6 Occ=2.000000D+00 E=-5.434643D-01 Symmetry=e - MO Center= -6.5D-02, -1.9D-01, 4.9D-01, r^2= 1.4D+00 + MO Center= 2.0D-01, 2.0D-02, 4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.336422 2 C py 33 -0.225235 4 H s - 18 -0.210920 2 C px 34 -0.210635 4 H s - 4 0.198040 1 O py 35 0.172572 5 H s - 36 0.161386 5 H s 23 0.160388 2 C py + 19 0.358842 2 C py 31 0.221911 3 H s + 4 0.211237 1 O py 32 0.207527 3 H s + 33 -0.179581 4 H s 23 0.171076 2 C py + 18 0.169999 2 C px 34 -0.167940 4 H s Vector 7 Occ=2.000000D+00 E=-4.674549D-01 Symmetry=a1 - MO Center= -5.2D-18, -2.2D-18, -4.7D-01, r^2= 1.2D+00 + MO Center= -6.9D-18, -1.0D-17, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467717 1 O pz 20 -0.363106 2 C pz 6 -0.347755 1 O s 9 0.343667 1 O pz Vector 8 Occ=2.000000D+00 E=-3.049287D-01 Symmetry=e - MO Center= 6.1D-02, -6.4D-02, -4.1D-01, r^2= 1.4D+00 + MO Center= 3.9D-02, -7.9D-02, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.550933 1 O py 8 0.514680 1 O py - 34 0.273752 4 H s 32 -0.197100 3 H s - 33 0.163616 4 H s + 4 0.543865 1 O py 8 0.508077 1 O py + 34 0.281010 4 H s 33 0.167954 4 H s + 32 -0.165149 3 H s Vector 9 Occ=2.000000D+00 E=-3.049287D-01 Symmetry=e - MO Center= -6.1D-02, 6.4D-02, -4.1D-01, r^2= 1.4D+00 + MO Center= -3.9D-02, 7.9D-02, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.550933 1 O px 7 0.514680 1 O px - 36 0.271847 5 H s 32 -0.202306 3 H s - 35 0.162477 5 H s + 3 0.543865 1 O px 7 0.508077 1 O px + 36 0.257590 5 H s 32 -0.229133 3 H s + 35 0.153956 5 H s Vector 10 Occ=0.000000D+00 E= 2.812027D-01 Symmetry=a1 - MO Center= 0.0D+00, 2.8D-17, 1.1D+00, r^2= 3.6D+00 + MO Center= 0.0D+00, 3.6D-16, 1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.469038 2 C s 32 -1.244189 3 H s @@ -695,24 +697,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.810174 2 C pz 20 0.176619 2 C pz Vector 11 Occ=0.000000D+00 E= 3.660581D-01 Symmetry=e - MO Center= 1.1D-01, -4.6D-01, 9.6D-01, r^2= 3.0D+00 + MO Center= -4.2D-01, -2.2D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.904761 4 H s 23 1.456971 2 C py - 36 -0.972398 5 H s 32 -0.932364 3 H s - 22 -0.409405 2 C px 19 0.357218 2 C py - 8 -0.315595 1 O py + 36 1.773304 5 H s 34 -1.489173 4 H s + 22 1.217783 2 C px 23 -0.898545 2 C py + 18 0.298574 2 C px 32 -0.284131 3 H s + 7 -0.263785 1 O px 19 -0.220304 2 C py + 8 0.194634 1 O py Vector 12 Occ=0.000000D+00 E= 3.660581D-01 Symmetry=e - MO Center= -1.1D-01, 4.6D-01, 9.6D-01, r^2= 3.0D+00 + MO Center= 4.2D-01, 2.2D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.661128 3 H s 36 -1.638015 5 H s - 22 -1.456971 2 C px 23 -0.409405 2 C py - 18 -0.357218 2 C px 7 0.315595 1 O px + 32 1.883592 3 H s 23 -1.217783 2 C py + 34 -1.187860 4 H s 22 -0.898545 2 C px + 36 -0.695732 5 H s 19 -0.298574 2 C py + 8 0.263785 1 O py 18 -0.220304 2 C px + 7 0.194634 1 O px Vector 13 Occ=0.000000D+00 E= 4.180676D-01 Symmetry=a1 - MO Center= -3.5D-16, -1.1D-17, 6.5D-01, r^2= 2.6D+00 + MO Center= -3.0D-18, 7.2D-17, 6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.798139 1 O s 24 1.731963 2 C pz @@ -720,27 +725,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.200423 1 O pz Vector 14 Occ=0.000000D+00 E= 8.158374D-01 Symmetry=e - MO Center= 1.9D-01, 9.1D-02, 5.4D-01, r^2= 2.1D+00 + MO Center= -5.7D-02, 2.1D-01, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.393887 2 C px 23 -0.978504 2 C py - 18 -0.602428 2 C px 35 0.470027 5 H s - 19 0.422902 2 C py 33 -0.383723 4 H s - 36 0.341805 5 H s 34 -0.279044 4 H s - 7 -0.227668 1 O px 8 0.159822 1 O py + 23 1.646344 2 C py 19 -0.711538 2 C py + 33 0.500409 4 H s 22 -0.435824 2 C px + 34 0.363898 4 H s 8 -0.268902 1 O py + 31 -0.251510 3 H s 35 -0.248899 5 H s + 18 0.188360 2 C px 32 -0.182899 3 H s Vector 15 Occ=0.000000D+00 E= 8.158374D-01 Symmetry=e - MO Center= -1.9D-01, -9.1D-02, 5.4D-01, r^2= 2.1D+00 + MO Center= 5.7D-02, -2.1D-01, 5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.393887 2 C py 22 0.978504 2 C px - 19 -0.602428 2 C py 31 -0.492913 3 H s - 18 -0.422902 2 C px 32 -0.358447 3 H s - 33 0.321198 4 H s 34 0.233576 4 H s - 8 -0.227668 1 O py 26 -0.172959 2 C dxy + 22 1.646344 2 C px 18 -0.711538 2 C px + 23 0.435824 2 C py 31 -0.432613 3 H s + 35 0.434121 5 H s 32 -0.314597 3 H s + 36 0.315693 5 H s 7 -0.268902 1 O px + 19 -0.188360 2 C py 3 -0.155599 1 O px Vector 16 Occ=0.000000D+00 E= 9.125832D-01 Symmetry=a1 - MO Center= -2.6D-18, 1.2D-17, 1.2D-01, r^2= 1.4D+00 + MO Center= -1.3D-18, -1.6D-17, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.018963 2 C pz 24 -0.985234 2 C pz @@ -749,7 +754,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.220237 1 O pz 21 0.152439 2 C s Vector 17 Occ=0.000000D+00 E= 1.131543D+00 Symmetry=a1 - MO Center= 1.4D-16, 6.9D-17, -5.1D-01, r^2= 2.5D+00 + MO Center= 9.4D-17, 9.9D-17, -5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.553211 1 O s 21 1.542393 2 C s @@ -759,24 +764,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.356914 3 H s 33 -0.356914 4 H s Vector 18 Occ=0.000000D+00 E= 1.163951D+00 Symmetry=e - MO Center= 3.0D-01, 1.2D-01, 8.1D-01, r^2= 1.8D+00 + MO Center= 3.2D-01, 4.9D-02, 8.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.472843 3 H s 23 -1.016474 2 C py - 34 -0.987593 4 H s 31 -0.777988 3 H s - 19 0.724517 2 C py 22 -0.682013 2 C px - 33 0.521668 4 H s 18 0.486121 2 C px - 36 -0.485250 5 H s 26 -0.255268 2 C dxy + 32 1.426426 3 H s 34 -1.118205 4 H s + 23 -1.092123 2 C py 19 0.778438 2 C py + 31 -0.753470 3 H s 33 0.590660 4 H s + 22 -0.552835 2 C px 18 0.394047 2 C px + 36 -0.308222 5 H s 26 -0.247223 2 C dxy Vector 19 Occ=0.000000D+00 E= 1.163951D+00 Symmetry=e - MO Center= -3.0D-01, -1.2D-01, 8.1D-01, r^2= 1.8D+00 + MO Center= -3.2D-01, -4.9D-02, 8.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.420534 5 H s 34 -1.130505 4 H s - 22 1.016474 2 C px 35 -0.750357 5 H s - 18 -0.724517 2 C px 23 -0.682013 2 C py - 33 0.597158 4 H s 19 0.486121 2 C py - 32 -0.290028 3 H s 27 0.203805 2 C dxz + 36 1.469143 5 H s 22 1.092123 2 C px + 34 -1.001499 4 H s 18 -0.778438 2 C px + 35 -0.776034 5 H s 23 -0.552835 2 C py + 33 0.529014 4 H s 32 -0.467644 3 H s + 19 0.394047 2 C py 31 0.247020 3 H s center of mass @@ -816,7 +821,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -11.387986 0.000000 5.475494 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.272938 0.000000 35.326586 + 2 0 0 2 -14.272937 0.000000 35.326586 Parallel integral file used 4 records with 0 large values @@ -844,14 +849,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 0.19 | + | CPU | 0.03 | 0.18 | ---------------------------------------- - | WALL | 0.04 | 0.19 | + | WALL | 0.04 | 0.18 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -114.51068404 0.0D+00 0.00611 0.00412 0.00000 0.00000 8.8 +@ 0 -114.51068404 0.0D+00 0.00611 0.00412 0.00000 0.00000 8.4 @@ -901,11 +906,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.53379713 1.720 + 1 0.00000000 0.00000000 -1.53379714 1.720 2 0.00000000 0.00000000 1.02082791 2.000 3 1.34550966 1.34550966 1.90572774 1.300 - 4 0.49249072 -1.83800038 1.90572774 1.300 - 5 -1.83800038 0.49249072 1.90572774 1.300 + 4 0.49249072 -1.83800037 1.90572774 1.300 + 5 -1.83800037 0.49249072 1.90572774 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -957,7 +962,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 8.8s + Forming initial guess at 8.4s Loading old vectors from job with title : @@ -980,7 +985,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 8.8s + Starting SCF solution at 8.4s @@ -999,7 +1004,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/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 = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -1008,35 +1013,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3775073606 1.82D-01 7.03D-02 7.0 - 2 -114.3826823574 8.26D-03 3.09D-03 7.0 - 3 -114.3826901650 2.02D-05 7.69D-06 7.1 + 1 -114.3775073590 1.82D-01 6.95D-02 6.7 + 2 -114.3826823570 8.26D-03 2.90D-03 6.8 + 3 -114.3826901646 2.02D-05 7.23D-06 6.8 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5079380552 1.34D-01 5.54D-02 9.0 - 2 -114.5113074842 2.79D-02 1.39D-02 10.0 - 3 -114.5114471828 5.45D-03 2.71D-03 10.9 - 4 -114.5114523065 1.04D-03 4.93D-04 11.7 - 5 -114.5114524888 1.96D-04 9.42D-05 12.3 - 6 -114.5114524953 3.71D-05 1.83D-05 12.8 + 1 -114.5079380551 1.34D-01 5.43D-02 8.8 + 2 -114.5113074850 2.79D-02 1.39D-02 9.8 + 3 -114.5114471827 5.45D-03 2.71D-03 10.6 + 4 -114.5114523063 1.04D-03 4.93D-04 11.4 + 5 -114.5114524887 1.96D-04 9.42D-05 12.1 + 6 -114.5114524951 3.71D-05 1.83D-05 12.5 COSMO solvation results ----------------------- - gas phase energy = -114.3826901650 - sol phase energy = -114.5114524953 - (electrostatic) solvation energy = 0.1287623303 ( 80.80 kcal/mol) + gas phase energy = -114.3826901646 + sol phase energy = -114.5114524951 + (electrostatic) solvation energy = 0.1287623305 ( 80.80 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511452495274 - One-electron energy = -234.738695240191 - Two-electron energy = 81.580373011747 - Nuclear repulsion energy = 34.382757418870 + Total SCF energy = -114.511452495135 + One-electron energy = -234.738695239583 + Two-electron energy = 81.580373012971 + Nuclear repulsion energy = 34.382757409198 Time for solution = 5.9s @@ -1084,20 +1089,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121793D+01 Symmetry=a1 - MO Center= 5.1D-21, 3.0D-21, 5.4D-01, r^2= 2.7D-02 + MO Center= 1.7D-21, 4.2D-22, 5.4D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995827 2 C s Vector 3 Occ=2.000000D+00 E=-1.185481D+00 Symmetry=a1 - MO Center= -2.7D-18, -1.8D-18, -4.7D-01, r^2= 6.4D-01 + MO Center= 1.1D-19, -2.2D-19, -4.7D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437609 1 O s 2 0.422465 1 O s 1 -0.195803 1 O s 17 0.189035 2 C s Vector 4 Occ=2.000000D+00 E=-8.274606D-01 Symmetry=a1 - MO Center= -1.7D-17, -3.3D-17, 6.0D-01, r^2= 1.4D+00 + MO Center= -2.1D-17, -1.3D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.309680 2 C s 17 -0.305503 2 C s @@ -1105,48 +1110,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.167699 2 C pz 16 0.158236 2 C s Vector 5 Occ=2.000000D+00 E=-5.394333D-01 Symmetry=e - MO Center= -1.5D-01, 1.2D-01, 4.7D-01, r^2= 1.5D+00 + MO Center= 1.7D-01, -8.4D-02, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.393418 2 C px 3 0.241220 1 O px - 35 -0.227183 5 H s 36 -0.216485 5 H s - 22 0.191334 2 C px 7 0.162258 1 O px - 31 0.154982 3 H s + 19 0.388599 2 C py 4 0.238265 1 O py + 33 -0.211253 4 H s 34 -0.201305 4 H s + 23 0.188990 2 C py 31 0.189002 3 H s + 32 0.180101 3 H s 8 0.160271 1 O py Vector 6 Occ=2.000000D+00 E=-5.394333D-01 Symmetry=e - MO Center= 1.5D-01, -1.2D-01, 4.7D-01, r^2= 1.5D+00 + MO Center= -1.7D-01, 8.4D-02, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.393418 2 C py 4 0.241220 1 O py - 33 -0.220643 4 H s 34 -0.210252 4 H s - 23 0.191334 2 C py 31 0.172850 3 H s - 32 0.164710 3 H s 8 0.162258 1 O py + 18 0.388599 2 C px 3 0.238265 1 O px + 35 -0.231087 5 H s 36 -0.220205 5 H s + 22 0.188990 2 C px 7 0.160271 1 O px Vector 7 Occ=2.000000D+00 E=-4.733869D-01 Symmetry=a1 - MO Center= -8.7D-19, -2.2D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= 2.6D-18, 3.0D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467827 1 O pz 20 -0.361640 2 C pz 6 -0.349467 1 O s 9 0.341852 1 O pz Vector 8 Occ=2.000000D+00 E=-3.075942D-01 Symmetry=e - MO Center= -6.2D-02, 6.9D-02, -4.0D-01, r^2= 1.5D+00 + MO Center= 4.9D-02, -7.9D-02, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.547373 1 O px 7 0.509457 1 O px - 36 0.278074 5 H s 32 -0.210453 3 H s - 35 0.164787 5 H s + 4 0.543950 1 O py 8 0.506271 1 O py + 34 0.286922 4 H s 32 -0.180212 3 H s + 33 0.170031 4 H s Vector 9 Occ=2.000000D+00 E=-3.075942D-01 Symmetry=e - MO Center= 6.2D-02, -6.9D-02, -4.0D-01, r^2= 1.5D+00 + MO Center= -4.9D-02, 7.9D-02, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.547373 1 O py 8 0.509457 1 O py - 34 0.282051 4 H s 32 -0.199587 3 H s - 33 0.167144 4 H s + 3 0.543950 1 O px 7 0.506271 1 O px + 36 0.269700 5 H s 32 -0.227264 3 H s + 35 0.159825 5 H s Vector 10 Occ=0.000000D+00 E= 2.785973D-01 Symmetry=a1 - MO Center= 7.8D-16, 8.6D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= -1.1D-16, -2.2D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.446387 2 C s 32 -1.239671 3 H s @@ -1154,27 +1158,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.845467 2 C pz 20 0.176663 2 C pz Vector 11 Occ=0.000000D+00 E= 3.653219D-01 Symmetry=e - MO Center= -4.4D-01, -1.0D-01, 9.6D-01, r^2= 3.0D+00 + MO Center= 4.1D-02, -4.5D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.810981 5 H s 22 1.295235 2 C px - 34 -1.292235 4 H s 23 -0.713603 2 C py - 32 -0.518746 3 H s 18 0.330715 2 C px - 7 -0.293480 1 O px 19 -0.182206 2 C py - 8 0.161691 1 O py + 34 1.858398 4 H s 23 1.390456 2 C py + 36 -1.067323 5 H s 32 -0.791075 3 H s + 22 -0.503482 2 C px 19 0.355028 2 C py + 8 -0.315055 1 O py Vector 12 Occ=0.000000D+00 E= 3.653219D-01 Symmetry=e - MO Center= 4.4D-01, 1.0D-01, 9.6D-01, r^2= 3.0D+00 + MO Center= -4.1D-02, 4.5D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.791643 3 H s 34 -1.345068 4 H s - 23 -1.295235 2 C py 22 -0.713603 2 C px - 36 -0.446574 5 H s 19 -0.330715 2 C py - 8 0.293480 1 O py 18 -0.182206 2 C px - 7 0.161691 1 O px + 32 1.689166 3 H s 36 -1.529674 5 H s + 22 -1.390456 2 C px 23 -0.503482 2 C py + 18 -0.355028 2 C px 7 0.315055 1 O px + 34 -0.159492 4 H s Vector 13 Occ=0.000000D+00 E= 4.174846D-01 Symmetry=a1 - MO Center= 2.0D-17, -4.3D-17, 5.9D-01, r^2= 2.6D+00 + MO Center= -4.0D-16, -3.1D-16, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.808965 1 O s 24 1.759884 2 C pz @@ -1182,27 +1184,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.200260 1 O pz Vector 14 Occ=0.000000D+00 E= 8.174989D-01 Symmetry=e - MO Center= -9.6D-02, -1.7D-01, 5.2D-01, r^2= 2.1D+00 + MO Center= 2.0D-01, -1.4D-02, 5.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.326104 2 C px 23 1.007165 2 C py - 18 -0.587993 2 C px 31 -0.498100 3 H s - 19 -0.446576 2 C py 32 -0.324940 3 H s - 35 0.308015 5 H s 7 -0.214165 1 O px - 36 0.200936 5 H s 33 0.190086 4 H s + 22 1.559668 2 C px 18 -0.691555 2 C px + 23 -0.583411 2 C py 35 0.500410 5 H s + 36 0.326447 5 H s 33 -0.292001 4 H s + 19 0.258684 2 C py 7 -0.251885 1 O px + 31 -0.208409 3 H s 34 -0.190490 4 H s Vector 15 Occ=0.000000D+00 E= 8.174989D-01 Symmetry=e - MO Center= 9.6D-02, 1.7D-01, 5.2D-01, r^2= 2.1D+00 + MO Center= -2.0D-01, 1.4D-02, 5.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.326104 2 C py 22 -1.007165 2 C px - 19 -0.587993 2 C py 33 0.465411 4 H s - 18 0.446576 2 C px 35 -0.397324 5 H s - 34 0.303615 4 H s 36 -0.259198 5 H s - 8 -0.214165 1 O py 7 0.162656 1 O px + 23 1.559668 2 C py 19 -0.691555 2 C py + 22 0.583411 2 C px 31 -0.457499 3 H s + 33 0.409237 4 H s 32 -0.298453 3 H s + 34 0.266969 4 H s 18 -0.258684 2 C px + 8 -0.251885 1 O py 4 -0.157173 1 O py Vector 16 Occ=0.000000D+00 E= 9.110266D-01 Symmetry=a1 - MO Center= 3.6D-17, -9.2D-18, 9.1D-02, r^2= 1.4D+00 + MO Center= 3.9D-17, 2.8D-18, 9.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.009708 2 C pz 24 -0.993770 2 C pz @@ -1211,7 +1213,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.214787 1 O pz 21 0.191391 2 C s Vector 17 Occ=0.000000D+00 E= 1.140425D+00 Symmetry=a1 - MO Center= -3.5D-17, -6.7D-17, -6.0D-01, r^2= 2.4D+00 + MO Center= -2.0D-16, -2.2D-16, -6.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.666752 1 O s 21 1.421818 2 C s @@ -1221,35 +1223,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.329315 3 H s 33 -0.329315 4 H s Vector 18 Occ=0.000000D+00 E= 1.151801D+00 Symmetry=e - MO Center= -2.8D-01, -1.6D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 2.2D-02, 3.2D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.390763 5 H s 34 -1.190593 4 H s - 22 0.971023 2 C px 23 -0.741070 2 C py - 35 -0.732422 5 H s 18 -0.687325 2 C px - 33 0.627006 4 H s 19 0.524556 2 C py - 27 0.200277 2 C dxz 32 -0.200170 3 H s + 32 1.407549 3 H s 36 -1.162038 5 H s + 22 -1.112433 2 C px 18 0.787420 2 C px + 31 -0.741262 3 H s 35 0.611968 5 H s + 23 -0.504543 2 C py 19 0.357134 2 C py + 34 -0.245511 4 H s 26 -0.230624 2 C dxy Vector 19 Occ=0.000000D+00 E= 1.151801D+00 Symmetry=e - MO Center= 2.8D-01, 1.6D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -2.2D-02, -3.2D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.490346 3 H s 23 -0.971023 2 C py - 34 -0.918526 4 H s 31 -0.784866 3 H s - 22 -0.741070 2 C px 19 0.687325 2 C py - 36 -0.571821 5 H s 18 0.524556 2 C px - 33 0.483726 4 H s 35 0.301140 5 H s + 34 1.483552 4 H s 23 1.112433 2 C py + 36 -0.954394 5 H s 19 -0.787420 2 C py + 33 -0.781288 4 H s 32 -0.529157 3 H s + 22 -0.504543 2 C px 35 0.502616 5 H s + 18 0.357134 2 C px 31 0.278672 3 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.21023312 + x = 0.00000000 y = 0.00000000 z = -0.21023313 moments of inertia (a.u.) ------------------ - 65.217028842626 0.000000000000 0.000000000000 - 0.000000000000 65.217028842626 0.000000000000 - 0.000000000000 0.000000000000 10.947375636894 + 65.217029048670 0.000000000000 0.000000000000 + 0.000000000000 65.217029048670 0.000000000000 + 0.000000000000 0.000000000000 10.947375538414 Mulliken analysis of the total density -------------------------------------- @@ -1299,11 +1301,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 -0.81369806 + 1 o 8.0000 0.00000000 0.00000000 -0.81369807 2 c 6.0000 0.00000000 0.00000000 0.53797416 3 h 1.0000 0.71165250 0.71165250 1.00989185 - 4 h 1.0000 0.26048290 -0.97213540 1.00989185 - 5 h 1.0000 -0.97213540 0.26048290 1.00989185 + 4 h 1.0000 0.26048289 -0.97213539 1.00989185 + 5 h 1.0000 -0.97213539 0.26048289 1.00989185 Atomic Mass ----------- @@ -1313,13 +1315,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.3691505296 + Effective nuclear repulsion energy (a.u.) 34.3691505076 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4763318625 + 0.0000000000 0.0000000000 -0.4763319240 Symmetry information -------------------- @@ -1360,11 +1362,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.53766637 1.720 + 1 0.00000000 0.00000000 -1.53766638 1.720 2 0.00000000 0.00000000 1.01662375 2.000 3 1.34482823 1.34482823 1.90841888 1.300 - 4 0.49224130 -1.83706953 1.90841888 1.300 - 5 -1.83706953 0.49224130 1.90841888 1.300 + 4 0.49224129 -1.83706952 1.90841888 1.300 + 5 -1.83706952 0.49224129 1.90841888 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -1416,7 +1418,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 15.5s + Forming initial guess at 14.9s Loading old vectors from job with title : @@ -1439,7 +1441,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 15.5s + Starting SCF solution at 14.9s @@ -1458,7 +1460,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/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 = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -1467,35 +1469,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3785111620 1.64D-01 7.12D-02 12.9 - 2 -114.3827920106 6.99D-03 2.23D-03 12.9 - 3 -114.3827983157 1.72D-05 4.66D-06 13.0 + 1 -114.3785111615 1.64D-01 7.12D-02 12.6 + 2 -114.3827920102 6.99D-03 2.44D-03 12.6 + 3 -114.3827983154 1.72D-05 5.09D-06 12.7 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5079568235 1.33D-01 5.41D-02 14.9 - 2 -114.5113193807 2.79D-02 1.39D-02 15.8 - 3 -114.5114594987 5.47D-03 2.72D-03 16.6 - 4 -114.5114646696 1.04D-03 4.96D-04 17.4 - 5 -114.5114648547 1.98D-04 9.49D-05 17.9 - 6 -114.5114648613 3.76D-05 1.85D-05 18.4 + 1 -114.5079568233 1.33D-01 5.41D-02 14.6 + 2 -114.5113193812 2.79D-02 1.39D-02 15.5 + 3 -114.5114594987 5.47D-03 2.72D-03 16.4 + 4 -114.5114646695 1.04D-03 4.96D-04 17.1 + 5 -114.5114648546 1.98D-04 9.49D-05 17.7 + 6 -114.5114648612 3.76D-05 1.85D-05 18.2 COSMO solvation results ----------------------- - gas phase energy = -114.3827983157 - sol phase energy = -114.5114648613 - (electrostatic) solvation energy = 0.1286665456 ( 80.74 kcal/mol) + gas phase energy = -114.3827983154 + sol phase energy = -114.5114648612 + (electrostatic) solvation energy = 0.1286665458 ( 80.74 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511464861327 - One-electron energy = -234.706341982358 - Two-electron energy = 81.562206334776 - Nuclear repulsion energy = 34.369150529608 + Total SCF energy = -114.511464861197 + One-electron energy = -234.706341902823 + Two-electron energy = 81.562206304672 + Nuclear repulsion energy = 34.369150507554 Time for solution = 5.6s @@ -1543,20 +1545,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121851D+01 Symmetry=a1 - MO Center= 3.4D-21, 3.4D-21, 5.4D-01, r^2= 2.7D-02 + MO Center= 3.4D-21, -2.1D-21, 5.4D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995829 2 C s Vector 3 Occ=2.000000D+00 E=-1.185842D+00 Symmetry=a1 - MO Center= 2.0D-18, -2.7D-19, -4.7D-01, r^2= 6.4D-01 + MO Center= -1.1D-19, 8.4D-19, -4.7D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.437603 1 O s 2 0.422709 1 O s 1 -0.195872 1 O s 17 0.188871 2 C s Vector 4 Occ=2.000000D+00 E=-8.275731D-01 Symmetry=a1 - MO Center= -6.9D-18, -5.2D-18, 6.0D-01, r^2= 1.4D+00 + MO Center= 6.9D-18, 1.1D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310210 2 C s 17 -0.305356 2 C s @@ -1564,47 +1566,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.167969 2 C pz 16 0.158208 2 C s Vector 5 Occ=2.000000D+00 E=-5.389803D-01 Symmetry=e - MO Center= -9.9D-02, 1.6D-01, 4.7D-01, r^2= 1.5D+00 + MO Center= 1.8D-01, 5.5D-02, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.390764 2 C px 3 0.240729 1 O px - 35 -0.214962 5 H s 36 -0.205273 5 H s - 22 0.190474 2 C px 31 0.182464 3 H s - 32 0.174239 3 H s 7 0.162055 1 O px + 19 0.337726 2 C py 31 0.224775 3 H s + 32 0.214644 3 H s 4 0.208055 1 O py + 18 0.202234 2 C px 23 0.164621 2 C py + 33 -0.161234 4 H s 34 -0.153967 4 H s Vector 6 Occ=2.000000D+00 E=-5.389803D-01 Symmetry=e - MO Center= 9.9D-02, -1.6D-01, 4.7D-01, r^2= 1.5D+00 + MO Center= -1.8D-01, -5.5D-02, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.390764 2 C py 4 0.240729 1 O py - 33 -0.229454 4 H s 34 -0.219112 4 H s - 23 0.190474 2 C py 8 0.162055 1 O py + 18 0.337726 2 C px 35 -0.222863 5 H s + 36 -0.212817 5 H s 3 0.208055 1 O px + 19 -0.202234 2 C py 33 0.166460 4 H s + 22 0.164621 2 C px 34 0.158957 4 H s Vector 7 Occ=2.000000D+00 E=-4.740495D-01 Symmetry=a1 - MO Center= 6.9D-18, 7.4D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= 6.9D-18, 6.1D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467833 1 O pz 20 -0.361477 2 C pz 6 -0.349650 1 O s 9 0.341648 1 O pz Vector 8 Occ=2.000000D+00 E=-3.078832D-01 Symmetry=e - MO Center= 6.3D-02, -7.0D-02, -4.0D-01, r^2= 1.5D+00 + MO Center= -7.2D-02, 6.0D-02, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.546961 1 O py 8 0.508877 1 O py - 34 0.282889 4 H s 32 -0.200180 3 H s - 33 0.167490 4 H s + 3 0.546548 1 O px 7 0.508493 1 O px + 36 0.284222 5 H s 32 -0.195801 3 H s + 35 0.168280 5 H s Vector 9 Occ=2.000000D+00 E=-3.078832D-01 Symmetry=e - MO Center= -6.3D-02, 7.0D-02, -4.0D-01, r^2= 1.5D+00 + MO Center= 7.2D-02, -6.0D-02, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.546961 1 O px 7 0.508877 1 O px - 36 0.278900 5 H s 32 -0.211078 3 H s - 35 0.165128 5 H s + 4 0.546548 1 O py 8 0.508493 1 O py + 34 0.277142 4 H s 32 -0.215146 3 H s + 33 0.164087 4 H s Vector 10 Occ=0.000000D+00 E= 2.782904D-01 Symmetry=a1 - MO Center= 7.8D-16, 5.0D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= 5.6D-16, 5.3D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.443654 2 C s 32 -1.239077 3 H s @@ -1612,27 +1615,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.849437 2 C pz 20 0.176668 2 C pz Vector 11 Occ=0.000000D+00 E= 3.652281D-01 Symmetry=e - MO Center= -6.4D-02, -4.5D-01, 9.6D-01, r^2= 3.0D+00 + MO Center= -2.1D-01, -4.0D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.823163 4 H s 23 1.319477 2 C py - 36 -1.234001 5 H s 22 -0.659057 2 C px - 32 -0.589162 3 H s 19 0.338437 2 C py - 8 -0.300432 1 O py 18 -0.169044 2 C px - 7 0.150061 1 O px + 34 1.733125 4 H s 36 -1.453167 5 H s + 23 1.187961 2 C py 22 -0.874142 2 C px + 19 0.304704 2 C py 32 -0.279958 3 H s + 8 -0.270487 1 O py 18 -0.224212 2 C px + 7 0.199034 1 O px Vector 12 Occ=0.000000D+00 E= 3.652281D-01 Symmetry=e - MO Center= 6.4D-02, 4.5D-01, 9.6D-01, r^2= 3.0D+00 + MO Center= 2.1D-01, 4.0D-01, 9.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.765054 3 H s 36 -1.392757 5 H s - 22 -1.319477 2 C px 23 -0.659057 2 C py - 34 -0.372297 4 H s 18 -0.338437 2 C px - 7 0.300432 1 O px 19 -0.169044 2 C py - 8 0.150061 1 O py + 32 1.839607 3 H s 22 -1.187961 2 C px + 36 -1.162254 5 H s 23 -0.874142 2 C py + 34 -0.677352 4 H s 18 -0.304704 2 C px + 7 0.270487 1 O px 19 -0.224212 2 C py + 8 0.199034 1 O py Vector 13 Occ=0.000000D+00 E= 4.174022D-01 Symmetry=a1 - MO Center= -4.1D-17, 8.7D-17, 5.8D-01, r^2= 2.6D+00 + MO Center= -1.1D-16, -1.2D-16, 5.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.810254 1 O s 24 1.763199 2 C pz @@ -1640,26 +1643,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.200250 1 O pz Vector 14 Occ=0.000000D+00 E= 8.176654D-01 Symmetry=e - MO Center= 1.5D-01, -1.2D-01, 5.1D-01, r^2= 2.1D+00 + MO Center= 5.3D-02, 1.9D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.656898 2 C px 18 -0.736850 2 C px - 35 0.493720 5 H s 31 -0.330095 3 H s - 36 0.317904 5 H s 7 -0.267223 1 O px - 32 -0.212546 3 H s 3 -0.168114 1 O px - 33 -0.163626 4 H s + 23 1.431492 2 C py 22 -0.842295 2 C px + 19 -0.636608 2 C py 33 0.484759 4 H s + 18 0.374582 2 C px 35 -0.358588 5 H s + 34 0.312134 4 H s 8 -0.230870 1 O py + 36 -0.230894 5 H s Vector 15 Occ=0.000000D+00 E= 8.176654D-01 Symmetry=e - MO Center= -1.5D-01, 1.2D-01, 5.1D-01, r^2= 2.1D+00 + MO Center= -5.3D-02, -1.9D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.656898 2 C py 19 -0.736850 2 C py - 33 0.475630 4 H s 31 -0.379519 3 H s - 34 0.306256 4 H s 8 -0.267223 1 O py - 32 -0.244371 3 H s 4 -0.168114 1 O py + 22 1.431492 2 C px 23 0.842295 2 C py + 18 -0.636608 2 C px 31 -0.486907 3 H s + 19 -0.374582 2 C py 35 0.352720 5 H s + 32 -0.313517 3 H s 7 -0.230870 1 O px + 36 0.227115 5 H s 26 -0.166591 2 C dxy Vector 16 Occ=0.000000D+00 E= 9.108490D-01 Symmetry=a1 - MO Center= -1.1D-17, 2.3D-18, 8.8D-02, r^2= 1.4D+00 + MO Center= 1.3D-18, 1.0D-17, 8.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.008652 2 C pz 24 -0.994728 2 C pz @@ -1668,7 +1672,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.214080 1 O pz 21 0.196055 2 C s Vector 17 Occ=0.000000D+00 E= 1.141455D+00 Symmetry=a1 - MO Center= 2.5D-16, 1.5D-16, -6.2D-01, r^2= 2.4D+00 + MO Center= 1.1D-16, 3.4D-17, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.678945 1 O s 21 1.408067 2 C s @@ -1678,35 +1682,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.325372 3 H s 33 -0.325372 4 H s Vector 18 Occ=0.000000D+00 E= 1.150464D+00 Symmetry=e - MO Center= 6.2D-02, -3.2D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -1.6D-01, -2.8D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.503145 4 H s 23 1.167958 2 C py - 19 -0.826083 2 C py 36 -0.796453 5 H s - 33 -0.791351 4 H s 32 -0.706692 3 H s - 35 0.419304 5 H s 31 0.372048 3 H s - 22 -0.356514 2 C px 18 0.252158 2 C px + 34 1.392367 4 H s 36 -1.188711 5 H s + 23 0.972459 2 C py 22 -0.738615 2 C px + 33 -0.733031 4 H s 19 -0.687809 2 C py + 35 0.625813 5 H s 18 0.522414 2 C px + 32 -0.203656 3 H s 29 0.201175 2 C dyz Vector 19 Occ=0.000000D+00 E= 1.150464D+00 Symmetry=e - MO Center= -6.2D-02, 3.2D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 1.6D-01, 2.8D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.327674 3 H s 36 -1.275850 5 H s - 22 -1.167958 2 C px 18 0.826083 2 C px - 31 -0.698972 3 H s 35 0.671689 5 H s - 23 -0.356514 2 C py 19 0.252158 2 C py - 27 -0.241619 2 C dxz 26 -0.216168 2 C dxy + 32 1.490186 3 H s 22 -0.972459 2 C px + 36 -0.921465 5 H s 31 -0.784529 3 H s + 23 -0.738615 2 C py 18 0.687809 2 C px + 34 -0.568722 4 H s 19 0.522414 2 C py + 35 0.485118 5 H s 33 0.299411 4 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.21359247 + x = 0.00000000 y = 0.00000000 z = -0.21359248 moments of inertia (a.u.) ------------------ - 65.285654634806 0.000000000000 0.000000000000 - 0.000000000000 65.285654634806 0.000000000000 - 0.000000000000 0.000000000000 10.936289883288 + 65.285654920661 0.000000000000 0.000000000000 + 0.000000000000 65.285654920661 0.000000000000 + 0.000000000000 0.000000000000 10.936289764522 Mulliken analysis of the total density -------------------------------------- @@ -1770,7 +1774,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -114.51146486 -7.8D-04 0.00812 0.00261 0.01917 0.04130 21.9 +@ 1 -114.51146486 -7.8D-04 0.00812 0.00261 0.01917 0.04130 21.3 @@ -1820,11 +1824,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.52611262 1.720 + 1 0.00000000 0.00000000 -1.52611263 1.720 2 0.00000000 0.00000000 1.00758053 2.000 - 3 1.34585628 1.34585628 1.90758203 1.300 - 4 0.49261759 -1.83847387 1.90758203 1.300 - 5 -1.83847387 0.49261759 1.90758203 1.300 + 3 1.34585627 1.34585627 1.90758204 1.300 + 4 0.49261758 -1.83847385 1.90758204 1.300 + 5 -1.83847385 0.49261758 1.90758204 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -1876,7 +1880,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 21.9s + Forming initial guess at 21.3s Loading old vectors from job with title : @@ -1899,7 +1903,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 22.0s + Starting SCF solution at 21.4s @@ -1918,7 +1922,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/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 = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -1927,37 +1931,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3788357349 1.69D-01 6.48D-02 18.7 - 2 -114.3833942421 7.22D-03 2.18D-03 18.8 - 3 -114.3834000334 5.27D-05 2.16D-05 18.8 + 1 -114.3788357347 1.69D-01 6.30D-02 18.5 + 2 -114.3833942415 7.22D-03 2.73D-03 18.5 + 3 -114.3834000329 5.27D-05 2.16D-05 18.5 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5081357466 1.32D-01 5.19D-02 20.7 - 2 -114.5114124156 2.76D-02 1.34D-02 21.6 - 3 -114.5115492288 5.42D-03 2.62D-03 22.4 - 4 -114.5115542967 1.04D-03 4.80D-04 23.2 - 5 -114.5115544789 1.97D-04 9.20D-05 23.8 - 6 -114.5115544854 3.74D-05 1.79D-05 24.3 + 1 -114.5081357465 1.32D-01 5.62D-02 20.4 + 2 -114.5114124150 2.76D-02 1.34D-02 21.3 + 3 -114.5115492286 5.42D-03 2.62D-03 22.1 + 4 -114.5115542965 1.04D-03 4.80D-04 22.9 + 5 -114.5115544788 1.97D-04 9.20D-05 23.5 + 6 -114.5115544853 3.74D-05 1.79D-05 23.9 COSMO solvation results ----------------------- - gas phase energy = -114.3834000334 - sol phase energy = -114.5115544854 - (electrostatic) solvation energy = 0.1281544520 ( 80.42 kcal/mol) + gas phase energy = -114.3834000329 + sol phase energy = -114.5115544853 + (electrostatic) solvation energy = 0.1281544524 ( 80.42 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511554485425 - One-electron energy = -234.978900101570 - Two-electron energy = 81.688280636247 - Nuclear repulsion energy = 34.517383101325 + Total SCF energy = -114.511554485311 + One-electron energy = -234.978900174332 + Two-electron energy = 81.688280646096 + Nuclear repulsion energy = 34.517383104877 - Time for solution = 5.6s + Time for solution = 5.5s @@ -2003,20 +2007,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121940D+01 Symmetry=a1 - MO Center= 5.1D-21, -1.3D-21, 5.3D-01, r^2= 2.7D-02 + MO Center= 1.7D-21, 5.5D-21, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995828 2 C s Vector 3 Occ=2.000000D+00 E=-1.191656D+00 Symmetry=a1 - MO Center= -2.5D-18, -7.9D-19, -4.7D-01, r^2= 6.3D-01 + MO Center= 2.4D-18, -6.5D-19, -4.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433790 1 O s 2 0.422325 1 O s 1 -0.195630 1 O s 17 0.190587 2 C s Vector 4 Occ=2.000000D+00 E=-8.259256D-01 Symmetry=a1 - MO Center= -2.1D-17, -6.9D-18, 6.0D-01, r^2= 1.4D+00 + MO Center= 3.5D-17, 4.2D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310389 2 C s 6 0.302839 1 O s @@ -2024,47 +2028,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.169517 2 C pz 16 0.157683 2 C s Vector 5 Occ=2.000000D+00 E=-5.397118D-01 Symmetry=e - MO Center= -1.9D-01, 4.9D-03, 4.5D-01, r^2= 1.5D+00 + MO Center= 3.8D-02, 1.8D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.364264 2 C px 3 0.230595 1 O px - 35 -0.227895 5 H s 36 -0.218019 5 H s - 22 0.177560 2 C px 7 0.155257 1 O px + 18 0.345299 2 C px 31 0.219817 3 H s + 3 0.218589 1 O px 32 0.210291 3 H s + 19 0.185978 2 C py 22 0.168316 2 C px + 35 -0.166996 5 H s 36 -0.159759 5 H s Vector 6 Occ=2.000000D+00 E=-5.397118D-01 Symmetry=e - MO Center= 1.9D-01, -4.9D-03, 4.5D-01, r^2= 1.5D+00 + MO Center= -3.8D-02, -1.8D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.364264 2 C py 4 0.230595 1 O py - 31 0.210860 3 H s 32 0.201722 3 H s - 33 -0.183865 4 H s 23 0.177560 2 C py - 34 -0.175897 4 H s 8 0.155257 1 O py + 19 0.345299 2 C py 33 -0.223326 4 H s + 4 0.218589 1 O py 34 -0.213648 4 H s + 18 -0.185978 2 C px 23 0.168316 2 C py + 35 0.157407 5 H s 36 0.150586 5 H s Vector 7 Occ=2.000000D+00 E=-4.779951D-01 Symmetry=a1 - MO Center= 3.5D-18, -8.7D-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 0.469409 1 O pz 20 -0.361015 2 C pz 6 -0.350764 1 O s 9 0.341465 1 O pz Vector 8 Occ=2.000000D+00 E=-3.076138D-01 Symmetry=e - MO Center= -4.4D-02, 8.8D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= -7.6D-02, 6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.537491 1 O px 7 0.500560 1 O px - 36 0.271227 5 H s 32 -0.240906 3 H s - 35 0.160016 5 H s + 3 0.543808 1 O px 7 0.506444 1 O px + 36 0.290402 5 H s 32 -0.200058 3 H s + 35 0.171328 5 H s Vector 9 Occ=2.000000D+00 E=-3.076138D-01 Symmetry=e - MO Center= 4.4D-02, -8.8D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= 7.6D-02, -6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.537491 1 O py 8 0.500560 1 O py - 34 0.295680 4 H s 32 -0.174099 3 H s - 33 0.174442 4 H s + 4 0.543808 1 O py 8 0.506444 1 O py + 34 0.283167 4 H s 32 -0.219824 3 H s + 33 0.167060 4 H s Vector 10 Occ=0.000000D+00 E= 2.778470D-01 Symmetry=a1 - MO Center= 0.0D+00, 2.5D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= -1.1D-16, -1.7D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.432377 2 C s 32 -1.235988 3 H s @@ -2072,25 +2077,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.854991 2 C pz 20 0.178367 2 C pz Vector 11 Occ=0.000000D+00 E= 3.654527D-01 Symmetry=e - MO Center= 3.8D-02, -4.5D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= -4.4D-01, 7.1D-02, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.846294 4 H s 23 1.383655 2 C py - 36 -1.065901 5 H s 32 -0.780393 3 H s - 22 -0.506397 2 C px 19 0.356914 2 C py - 8 -0.322158 1 O py + 36 1.851178 5 H s 22 1.401678 2 C px + 34 -1.008259 4 H s 32 -0.842919 3 H s + 23 -0.454134 2 C py 18 0.361563 2 C px + 7 -0.326354 1 O px Vector 12 Occ=0.000000D+00 E= 3.654527D-01 Symmetry=e - MO Center= -3.8D-02, 4.5D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= 4.4D-01, -7.1D-02, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.681356 3 H s 36 -1.516518 5 H s - 22 -1.383655 2 C px 23 -0.506397 2 C py - 18 -0.356914 2 C px 7 0.322158 1 O px - 34 -0.164838 4 H s + 32 1.650897 3 H s 34 -1.555437 4 H s + 23 -1.401678 2 C py 22 -0.454134 2 C px + 19 -0.361563 2 C py 8 0.326354 1 O py - Vector 13 Occ=0.000000D+00 E= 4.184478D-01 Symmetry=a1 - MO Center= 8.8D-17, 3.6D-16, 5.9D-01, r^2= 2.6D+00 + Vector 13 Occ=0.000000D+00 E= 4.184477D-01 Symmetry=a1 + MO Center= -3.3D-17, 1.0D-16, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.853730 1 O s 24 1.785097 2 C pz @@ -2098,27 +2102,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.193569 1 O pz Vector 14 Occ=0.000000D+00 E= 8.185091D-01 Symmetry=e - MO Center= 1.9D-01, 4.9D-02, 5.1D-01, r^2= 2.1D+00 + MO Center= 1.9D-01, -9.3D-03, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.445202 2 C px 23 -0.829511 2 C py - 18 -0.643699 2 C px 35 0.484088 5 H s - 19 0.369468 2 C py 33 -0.353239 4 H s - 36 0.316513 5 H s 7 -0.235085 1 O px - 34 -0.230959 4 H s + 22 1.554317 2 C px 18 -0.692299 2 C px + 23 -0.600665 2 C py 35 0.497964 5 H s + 36 0.325585 5 H s 33 -0.295290 4 H s + 19 0.267539 2 C py 7 -0.252834 1 O px + 31 -0.202674 3 H s 34 -0.193070 4 H s Vector 15 Occ=0.000000D+00 E= 8.185091D-01 Symmetry=e - MO Center= -1.9D-01, -4.9D-02, 5.1D-01, r^2= 2.1D+00 + MO Center= -1.9D-01, 9.3D-03, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.445202 2 C py 22 0.829511 2 C px - 19 -0.643699 2 C py 31 -0.483431 3 H s - 18 -0.369468 2 C px 33 0.355034 4 H s - 32 -0.316083 3 H s 8 -0.235085 1 O py - 34 0.232133 4 H s 26 -0.165926 2 C dxy + 23 1.554317 2 C py 19 -0.692299 2 C py + 22 0.600665 2 C px 31 -0.457985 3 H s + 33 0.404513 4 H s 32 -0.299446 3 H s + 18 -0.267539 2 C px 34 0.264484 4 H s + 8 -0.252834 1 O py 4 -0.156922 1 O py Vector 16 Occ=0.000000D+00 E= 9.194214D-01 Symmetry=a1 - MO Center= 5.6D-18, -8.7D-19, 6.6D-02, r^2= 1.3D+00 + MO Center= -3.0D-17, -2.2D-17, 6.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.009893 2 C pz 24 -0.972797 2 C pz @@ -2127,7 +2131,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.243603 1 O pz 21 0.174982 2 C s Vector 17 Occ=0.000000D+00 E= 1.142394D+00 Symmetry=a1 - MO Center= 1.9D-16, 8.2D-17, -6.3D-01, r^2= 2.4D+00 + MO Center= 5.6D-17, -2.1D-16, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.662665 1 O s 21 1.369180 2 C s @@ -2137,35 +2141,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.322082 3 H s 33 -0.322082 4 H s Vector 18 Occ=0.000000D+00 E= 1.147764D+00 Symmetry=e - MO Center= -2.5D-01, 2.1D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 1.1D-01, 3.1D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.464927 5 H s 22 1.207039 2 C px - 32 -1.009284 3 H s 18 -0.856295 2 C px - 35 -0.775855 5 H s 31 0.534537 3 H s - 34 -0.455642 4 H s 27 0.252083 2 C dxz - 33 0.241317 4 H s 12 -0.188769 1 O dxz + 32 1.463523 3 H s 22 -1.019787 2 C px + 36 -1.014096 5 H s 31 -0.775111 3 H s + 18 0.723456 2 C px 23 -0.648224 2 C py + 35 0.537086 5 H s 19 0.459862 2 C py + 34 -0.449427 4 H s 26 -0.239005 2 C dxy Vector 19 Occ=0.000000D+00 E= 1.147764D+00 Symmetry=e - MO Center= 2.5D-01, -2.1D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -1.1D-01, -3.1D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.428487 4 H s 23 1.207039 2 C py - 32 -1.108841 3 H s 19 -0.856295 2 C py - 33 -0.756555 4 H s 31 0.587264 3 H s - 36 -0.319645 5 H s 29 0.252083 2 C dyz - 14 -0.188769 1 O dyz 26 0.181083 2 C dxy + 34 1.430454 4 H s 36 -1.104442 5 H s + 23 1.019787 2 C py 33 -0.757597 4 H s + 19 -0.723456 2 C py 22 -0.648224 2 C px + 35 0.584935 5 H s 18 0.459862 2 C px + 32 -0.326012 3 H s 29 0.212977 2 C dyz center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.21121477 + x = 0.00000000 y = 0.00000000 z = -0.21121478 moments of inertia (a.u.) ------------------ - 64.529839192030 0.000000000000 0.000000000000 - 0.000000000000 64.529839192030 0.000000000000 - 0.000000000000 0.000000000000 10.953016724903 + 64.529839563902 0.000000000000 0.000000000000 + 0.000000000000 64.529839563902 0.000000000000 + 0.000000000000 0.000000000000 10.953016463004 Mulliken analysis of the total density -------------------------------------- @@ -2194,7 +2198,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -11.505281 0.000000 5.433987 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.367974 0.000000 35.640076 + 2 0 0 2 -14.367974 0.000000 35.640077 Parallel integral file used 4 records with 0 large values @@ -2217,9 +2221,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---- ---------------- ---------- -------------- -------------- -------------- 1 o 8.0000 0.00000000 0.00000000 -0.80758408 2 c 6.0000 0.00000000 0.00000000 0.53318869 - 3 h 1.0000 0.71219653 0.71219653 1.00944901 - 4 h 1.0000 0.26068202 -0.97287855 1.00944901 - 5 h 1.0000 -0.97287855 0.26068202 1.00944901 + 3 h 1.0000 0.71219652 0.71219652 1.00944901 + 4 h 1.0000 0.26068202 -0.97287854 1.00944901 + 5 h 1.0000 -0.97287854 0.26068202 1.00944901 Atomic Mass ----------- @@ -2229,13 +2233,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5173831013 + Effective nuclear repulsion energy (a.u.) 34.5173831049 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4406716692 + 0.0000000000 0.0000000000 -0.4406717582 Symmetry information -------------------- @@ -2276,11 +2280,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.52611262 1.720 + 1 0.00000000 0.00000000 -1.52611263 1.720 2 0.00000000 0.00000000 1.00758053 2.000 - 3 1.34585628 1.34585628 1.90758203 1.300 - 4 0.49261759 -1.83847387 1.90758203 1.300 - 5 -1.83847387 0.49261759 1.90758203 1.300 + 3 1.34585627 1.34585627 1.90758204 1.300 + 4 0.49261758 -1.83847385 1.90758204 1.300 + 5 -1.83847385 0.49261758 1.90758204 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -2334,7 +2338,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The SCF is already converged - Total SCF energy = -114.511554485425 + Total SCF energy = -114.511554485311 NWChem Gradients Module ----------------------- @@ -2359,14 +2363,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 0.18 | + | CPU | 0.03 | 0.18 | ---------------------------------------- - | WALL | 0.04 | 0.19 | + | WALL | 0.04 | 0.18 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -114.51155449 -9.0D-05 0.00050 0.00021 0.00386 0.01155 28.4 +@ 2 -114.51155449 -9.0D-05 0.00050 0.00021 0.00386 0.01155 27.7 @@ -2416,11 +2420,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.52511573 1.720 - 2 0.00000000 0.00000000 1.00719273 2.000 - 3 1.34650969 1.34650969 1.90737900 1.300 - 4 0.49285675 -1.83936644 1.90737900 1.300 - 5 -1.83936644 0.49285675 1.90737900 1.300 + 1 0.00000000 0.00000000 -1.52511575 1.720 + 2 0.00000000 0.00000000 1.00719272 2.000 + 3 1.34650969 1.34650969 1.90737901 1.300 + 4 0.49285675 -1.83936644 1.90737901 1.300 + 5 -1.83936644 0.49285675 1.90737901 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -2472,7 +2476,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 28.4s + Forming initial guess at 27.7s Loading old vectors from job with title : @@ -2495,7 +2499,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 28.4s + Starting SCF solution at 27.7s @@ -2514,7 +2518,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/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 = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -2523,35 +2527,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3793274831 1.60D-01 6.82D-02 24.6 - 2 -114.3834373947 6.69D-03 2.41D-03 24.6 - 3 -114.3834430034 1.54D-05 4.90D-06 24.6 + 1 -114.3793274829 1.60D-01 6.82D-02 24.3 + 2 -114.3834373947 6.69D-03 2.15D-03 24.3 + 3 -114.3834430035 1.54D-05 4.37D-06 24.3 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5081421978 1.31D-01 5.18D-02 26.6 - 2 -114.5114127826 2.75D-02 1.33D-02 27.5 - 3 -114.5115493674 5.41D-03 2.61D-03 28.3 - 4 -114.5115544285 1.04D-03 4.79D-04 29.1 - 5 -114.5115546106 1.97D-04 9.19D-05 29.7 - 6 -114.5115546171 3.74D-05 1.79D-05 30.2 + 1 -114.5081421977 1.31D-01 5.18D-02 26.3 + 2 -114.5114127818 2.75D-02 1.33D-02 27.2 + 3 -114.5115493672 5.41D-03 2.61D-03 28.1 + 4 -114.5115544284 1.04D-03 4.79D-04 28.8 + 5 -114.5115546105 1.97D-04 9.19D-05 29.4 + 6 -114.5115546170 3.74D-05 1.79D-05 29.9 COSMO solvation results ----------------------- - gas phase energy = -114.3834430034 - sol phase energy = -114.5115546171 - (electrostatic) solvation energy = 0.1281116137 ( 80.39 kcal/mol) + gas phase energy = -114.3834430035 + sol phase energy = -114.5115546170 + (electrostatic) solvation energy = 0.1281116136 ( 80.39 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511554617109 - One-electron energy = -234.991467083830 - Two-electron energy = 81.693915012821 - Nuclear repulsion energy = 34.524525496253 + Total SCF energy = -114.511554617035 + One-electron energy = -234.991466924346 + Two-electron energy = 81.693914903547 + Nuclear repulsion energy = 34.524525395768 Time for solution = 5.7s @@ -2599,20 +2603,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121959D+01 Symmetry=a1 - MO Center= 0.0D+00, 3.0D-21, 5.3D-01, r^2= 2.7D-02 + MO Center= 1.4D-20, 5.1D-21, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995828 2 C s Vector 3 Occ=2.000000D+00 E=-1.192068D+00 Symmetry=a1 - MO Center= 2.0D-18, 7.9D-19, -4.6D-01, r^2= 6.3D-01 + MO Center= -8.7D-19, 3.8D-19, -4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433531 1 O s 2 0.422307 1 O s 1 -0.195617 1 O s 17 0.190687 2 C s Vector 4 Occ=2.000000D+00 E=-8.256704D-01 Symmetry=a1 - MO Center= 3.5D-18, -2.6D-18, 6.0D-01, r^2= 1.4D+00 + MO Center= -3.5D-18, 1.5D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310537 2 C s 6 0.302961 1 O s @@ -2620,47 +2624,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.169502 2 C pz 16 0.157656 2 C s Vector 5 Occ=2.000000D+00 E=-5.397482D-01 Symmetry=e - MO Center= -1.8D-01, 4.8D-02, 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 0.378359 2 C px 3 0.240038 1 O px - 35 -0.229301 5 H s 36 -0.219405 5 H s - 22 0.184475 2 C px 7 0.161619 1 O px + 18 0.326975 2 C px 35 -0.217472 5 H s + 19 -0.216292 2 C py 3 0.207439 1 O px + 36 -0.208087 5 H s 33 0.171695 4 H s + 34 0.164286 4 H s 22 0.159422 2 C px Vector 6 Occ=2.000000D+00 E=-5.397482D-01 Symmetry=e - MO Center= 1.8D-01, -4.8D-02, 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 0.378359 2 C py 4 0.240038 1 O py - 31 0.198942 3 H s 33 -0.198218 4 H s - 32 0.190357 3 H s 34 -0.189664 4 H s - 23 0.184475 2 C py 8 0.161619 1 O py + 19 0.326975 2 C py 31 0.224686 3 H s + 18 0.216292 2 C px 32 0.214990 3 H s + 4 0.207439 1 O py 23 0.159422 2 C py + 33 -0.151987 4 H s Vector 7 Occ=2.000000D+00 E=-4.782428D-01 Symmetry=a1 - MO Center= 3.5D-18, 2.6D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= 6.9D-18, 4.3D-19, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469499 1 O pz 20 -0.361015 2 C pz 6 -0.350760 1 O s 9 0.341448 1 O pz Vector 8 Occ=2.000000D+00 E=-3.075896D-01 Symmetry=e - MO Center= 8.4D-02, -5.2D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= -7.6D-02, 6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.540730 1 O py 8 0.503625 1 O py - 34 0.276994 4 H s 32 -0.232861 3 H s - 33 0.163393 4 H s + 3 0.543598 1 O px 7 0.506296 1 O px + 36 0.290817 5 H s 32 -0.200344 3 H s + 35 0.171547 5 H s Vector 9 Occ=2.000000D+00 E=-3.075896D-01 Symmetry=e - MO Center= -8.4D-02, 5.2D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= 7.6D-02, -6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.540730 1 O px 7 0.503625 1 O px - 36 0.294365 5 H s 32 -0.185403 3 H s - 35 0.173640 5 H s + 4 0.543598 1 O py 8 0.506296 1 O py + 34 0.283572 4 H s 32 -0.220138 3 H s + 33 0.167273 4 H s Vector 10 Occ=0.000000D+00 E= 2.777683D-01 Symmetry=a1 - MO Center= 2.2D-16, 1.7D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= 3.3D-16, 3.3D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.429867 2 C s 32 -1.235099 3 H s @@ -2668,27 +2673,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.854512 2 C pz 20 0.178564 2 C pz Vector 11 Occ=0.000000D+00 E= 3.653719D-01 Symmetry=e - MO Center= 4.2D-01, 1.6D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= -1.0D-03, -4.5D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.812062 3 H s 23 -1.234755 2 C py - 34 -1.238298 4 H s 22 -0.803247 2 C px - 36 -0.573764 5 H s 19 -0.318720 2 C py - 8 0.287947 1 O py 18 -0.207338 2 C px - 7 0.187319 1 O px + 34 1.836117 4 H s 23 1.360275 2 C py + 36 -1.129207 5 H s 32 -0.706911 3 H s + 22 -0.565222 2 C px 19 0.351120 2 C py + 8 -0.317219 1 O py Vector 12 Occ=0.000000D+00 E= 3.653719D-01 Symmetry=e - MO Center= -4.2D-01, -1.6D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= 1.0D-03, 4.5D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.761126 5 H s 34 -1.377457 4 H s - 22 1.234755 2 C px 23 -0.803247 2 C py - 32 -0.383669 3 H s 18 0.318720 2 C px - 7 -0.287947 1 O px 19 -0.207338 2 C py - 8 0.187319 1 O py + 32 1.712030 3 H s 36 -1.468218 5 H s + 22 -1.360275 2 C px 23 -0.565222 2 C py + 18 -0.351120 2 C px 7 0.317219 1 O px + 34 -0.243813 4 H s Vector 13 Occ=0.000000D+00 E= 4.185069D-01 Symmetry=a1 - MO Center= 4.0D-17, -4.5D-17, 5.9D-01, r^2= 2.6D+00 + MO Center= 9.4D-17, 6.8D-17, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.856620 1 O s 24 1.786279 2 C pz @@ -2696,36 +2699,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.193123 1 O pz Vector 14 Occ=0.000000D+00 E= 8.186786D-01 Symmetry=e - MO Center= -8.5D-02, 1.8D-01, 5.1D-01, r^2= 2.1D+00 + 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 1.643409 2 C py 19 -0.732344 2 C py - 33 0.498383 4 H s 34 0.326208 4 H s - 31 -0.289936 3 H s 22 -0.278174 2 C px - 8 -0.267419 1 O py 35 -0.208447 5 H s - 32 -0.189773 3 H s 4 -0.165811 1 O py + 23 1.569618 2 C py 19 -0.699461 2 C py + 22 -0.560778 2 C px 33 0.498943 4 H s + 34 0.326575 4 H s 35 -0.284695 5 H s + 8 -0.255411 1 O py 18 0.249897 2 C px + 31 -0.214248 3 H s 36 -0.186342 5 H s Vector 15 Occ=0.000000D+00 E= 8.186786D-01 Symmetry=e - MO Center= 8.5D-02, -1.8D-01, 5.1D-01, r^2= 2.1D+00 + 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 1.643409 2 C px 18 -0.732344 2 C px - 35 0.455136 5 H s 31 -0.408088 3 H s - 36 0.297901 5 H s 23 0.278174 2 C py - 7 -0.267419 1 O px 32 -0.267107 3 H s - 3 -0.165811 1 O px + 22 1.569618 2 C px 18 -0.699461 2 C px + 23 0.560778 2 C py 31 -0.452434 3 H s + 35 0.411761 5 H s 32 -0.296133 3 H s + 36 0.269511 5 H s 7 -0.255411 1 O px + 19 -0.249897 2 C py 3 -0.158366 1 O px Vector 16 Occ=0.000000D+00 E= 9.199856D-01 Symmetry=a1 - MO Center= -1.0D-17, -1.5D-17, 6.5D-02, r^2= 1.3D+00 + MO Center= -7.4D-18, 5.7D-18, 6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010106 2 C pz 24 -0.971086 2 C pz 6 -0.538565 1 O s 17 -0.499606 2 C s 5 0.314353 1 O pz 2 0.253419 1 O s - 9 0.245698 1 O pz 21 0.173672 2 C s + 9 0.245698 1 O pz 21 0.173671 2 C s Vector 17 Occ=0.000000D+00 E= 1.142270D+00 Symmetry=a1 - MO Center= 2.8D-17, 3.1D-17, -6.3D-01, r^2= 2.4D+00 + MO Center= -1.2D-17, 5.4D-17, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.660662 1 O s 21 1.363572 2 C s @@ -2735,35 +2738,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.323086 3 H s 33 -0.323086 4 H s Vector 18 Occ=0.000000D+00 E= 1.147385D+00 Symmetry=e - MO Center= 2.6D-01, 2.0D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -1.6D-01, -2.9D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.496152 3 H s 23 -0.901827 2 C py - 34 -0.823684 4 H s 22 -0.802381 2 C px - 31 -0.793022 3 H s 36 -0.672468 5 H s - 19 0.639909 2 C py 18 0.569345 2 C px - 33 0.436587 4 H s 35 0.356436 5 H s + 34 1.390704 4 H s 36 -1.179115 5 H s + 23 0.965511 2 C py 33 -0.737131 4 H s + 22 -0.724497 2 C px 19 -0.685097 2 C py + 35 0.624979 5 H s 18 0.514081 2 C px + 32 -0.211590 3 H s 29 0.201698 2 C dyz Vector 19 Occ=0.000000D+00 E= 1.147385D+00 Symmetry=e - MO Center= -2.6D-01, -2.0D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 1.6D-01, 2.9D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.339358 5 H s 34 1.252053 4 H s - 22 -0.901827 2 C px 23 0.802381 2 C py - 35 0.709915 5 H s 33 -0.663640 4 H s - 18 0.639909 2 C px 19 -0.569345 2 C py - 27 -0.188395 2 C dxz 29 0.167620 2 C dyz + 32 1.483686 3 H s 22 -0.965511 2 C px + 36 -0.925085 5 H s 31 -0.786415 3 H s + 23 -0.724497 2 C py 18 0.685097 2 C px + 34 -0.558601 4 H s 19 0.514081 2 C py + 35 0.490333 5 H s 33 0.296081 4 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.21087053 + x = 0.00000000 y = 0.00000000 z = -0.21087054 moments of inertia (a.u.) ------------------ - 64.479295191148 0.000000000000 0.000000000000 - 0.000000000000 64.479295191148 0.000000000000 - 0.000000000000 0.000000000000 10.963654584331 + 64.479295677269 0.000000000000 0.000000000000 + 0.000000000000 64.479295677269 0.000000000000 + 0.000000000000 0.000000000000 10.963654558822 Mulliken analysis of the total density -------------------------------------- @@ -2785,7 +2788,7 @@ 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 1.382869 0.000000 -0.435632 + 1 0 0 1 1.382869 0.000000 -0.435633 2 2 0 0 -11.507768 0.000000 5.439265 2 1 1 0 0.000000 0.000000 0.000000 @@ -2814,10 +2817,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 o 8.0000 0.00000000 0.00000000 -0.80729253 - 2 c 6.0000 0.00000000 0.00000000 0.53307527 + 2 c 6.0000 0.00000000 0.00000000 0.53307526 3 h 1.0000 0.71238762 0.71238762 1.00938964 - 4 h 1.0000 0.26075197 -0.97313958 1.00938964 - 5 h 1.0000 -0.97313958 0.26075197 1.00938964 + 4 h 1.0000 0.26075197 -0.97313959 1.00938964 + 5 h 1.0000 -0.97313959 0.26075197 1.00938964 Atomic Mass ----------- @@ -2827,13 +2830,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5213286826 + Effective nuclear repulsion energy (a.u.) 34.5213287421 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4378868239 + 0.0000000000 0.0000000000 -0.4378868648 Symmetry information -------------------- @@ -2875,10 +2878,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 0.00000000 0.00000000 -1.52556168 1.720 - 2 0.00000000 0.00000000 1.00736619 2.000 - 3 1.34621740 1.34621740 1.90746983 1.300 - 4 0.49274977 -1.83896716 1.90746983 1.300 - 5 -1.83896716 0.49274977 1.90746983 1.300 + 2 0.00000000 0.00000000 1.00736618 2.000 + 3 1.34621740 1.34621740 1.90746984 1.300 + 4 0.49274977 -1.83896717 1.90746984 1.300 + 5 -1.83896717 0.49274977 1.90746984 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -2930,7 +2933,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 34.7s + Forming initial guess at 34.0s Loading old vectors from job with title : @@ -2953,7 +2956,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 34.7s + Starting SCF solution at 34.0s @@ -2972,7 +2975,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/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 = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -2981,35 +2984,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3793482239 1.60D-01 6.89D-02 30.3 - 2 -114.3834183412 6.64D-03 2.20D-03 30.3 - 3 -114.3834239504 1.54D-05 4.40D-06 30.3 + 1 -114.3793482239 1.60D-01 6.89D-02 30.0 + 2 -114.3834183416 6.64D-03 2.01D-03 30.0 + 3 -114.3834239509 1.54D-05 4.02D-06 30.0 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5081394438 1.31D-01 5.19D-02 32.2 - 2 -114.5114127933 2.75D-02 1.33D-02 33.1 - 3 -114.5115494806 5.41D-03 2.61D-03 33.9 - 4 -114.5115545449 1.04D-03 4.79D-04 34.8 - 5 -114.5115547270 1.97D-04 9.19D-05 35.3 - 6 -114.5115547335 3.74D-05 1.79D-05 35.8 + 1 -114.5081394438 1.31D-01 5.19D-02 31.9 + 2 -114.5114127933 2.75D-02 1.33D-02 32.8 + 3 -114.5115494806 5.41D-03 2.61D-03 33.6 + 4 -114.5115545448 1.04D-03 4.79D-04 34.5 + 5 -114.5115547269 1.97D-04 9.19D-05 35.0 + 6 -114.5115547334 3.74D-05 1.79D-05 35.5 COSMO solvation results ----------------------- - gas phase energy = -114.3834239504 - sol phase energy = -114.5115547335 - (electrostatic) solvation energy = 0.1281307831 ( 80.40 kcal/mol) + gas phase energy = -114.3834239509 + sol phase energy = -114.5115547334 + (electrostatic) solvation energy = 0.1281307826 ( 80.40 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511554733528 - One-electron energy = -234.985843197761 - Two-electron energy = 81.691393853271 - Nuclear repulsion energy = 34.521328682633 + Total SCF energy = -114.511554733447 + One-electron energy = -234.985843302223 + Two-electron energy = 81.691393894525 + Nuclear repulsion energy = 34.521328742104 Time for solution = 5.6s @@ -3057,20 +3060,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121950D+01 Symmetry=a1 - MO Center= -3.4D-21, -3.0D-21, 5.3D-01, r^2= 2.7D-02 + MO Center= 1.7D-21, -3.4D-21, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995828 2 C s Vector 3 Occ=2.000000D+00 E=-1.191884D+00 Symmetry=a1 - MO Center= 4.3D-19, -5.4D-20, -4.7D-01, r^2= 6.3D-01 + MO Center= 9.8D-19, -8.9D-19, -4.7D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433647 1 O s 2 0.422315 1 O s 1 -0.195623 1 O s 17 0.190643 2 C s Vector 4 Occ=2.000000D+00 E=-8.257846D-01 Symmetry=a1 - MO Center= 2.1D-17, -6.1D-18, 6.0D-01, r^2= 1.4D+00 + MO Center= 6.9D-18, 2.6D-18, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310471 2 C s 6 0.302907 1 O s @@ -3078,47 +3081,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.169509 2 C pz 16 0.157668 2 C s Vector 5 Occ=2.000000D+00 E=-5.397318D-01 Symmetry=e - MO Center= 1.1D-01, -1.5D-01, 4.5D-01, r^2= 1.5D+00 + MO Center= 1.6D-01, -1.1D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.390711 2 C py 4 0.247634 1 O py - 33 -0.225789 4 H s 34 -0.216027 4 H s - 23 0.190477 2 C py 8 0.166732 1 O py + 19 0.390396 2 C py 4 0.247434 1 O py + 33 -0.215054 4 H s 34 -0.205756 4 H s + 23 0.190324 2 C py 31 0.176643 3 H s + 32 0.169005 3 H s 8 0.166597 1 O py Vector 6 Occ=2.000000D+00 E=-5.397318D-01 Symmetry=e - MO Center= -1.1D-01, 1.5D-01, 4.5D-01, r^2= 1.5D+00 + MO Center= -1.6D-01, 1.1D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.390711 2 C px 3 0.247634 1 O px - 35 -0.215767 5 H s 36 -0.206438 5 H s - 22 0.190477 2 C px 31 0.175311 3 H s - 32 0.167731 3 H s 7 0.166732 1 O px + 18 0.390396 2 C px 3 0.247434 1 O px + 35 -0.226146 5 H s 36 -0.216368 5 H s + 22 0.190324 2 C px 7 0.166597 1 O px Vector 7 Occ=2.000000D+00 E=-4.781320D-01 Symmetry=a1 - MO Center= -8.7D-18, 6.9D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= 3.5D-18, 2.6D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469459 1 O pz 20 -0.361015 2 C pz 6 -0.350762 1 O s 9 0.341456 1 O pz Vector 8 Occ=2.000000D+00 E=-3.076004D-01 Symmetry=e - MO Center= 9.4D-02, -2.8D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= 7.6D-02, -6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.527571 1 O py 8 0.491348 1 O py - 34 0.259563 4 H s 32 -0.255616 3 H s - 33 0.153121 4 H s 31 -0.150793 3 H s + 4 0.543692 1 O py 8 0.506362 1 O py + 34 0.283391 4 H s 32 -0.219998 3 H s + 33 0.167178 4 H s Vector 9 Occ=2.000000D+00 E=-3.076004D-01 Symmetry=e - MO Center= -9.4D-02, 2.8D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= -7.6D-02, 6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.527571 1 O px 7 0.491348 1 O px - 36 0.297439 5 H s 35 0.175465 5 H s - 32 -0.152138 3 H s + 3 0.543692 1 O px 7 0.506362 1 O px + 36 0.290631 5 H s 32 -0.200216 3 H s + 35 0.171449 5 H s Vector 10 Occ=0.000000D+00 E= 2.778036D-01 Symmetry=a1 - MO Center= -5.6D-16, -5.8D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= 1.1D-16, 8.3D-17, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.430989 2 C s 32 -1.235497 3 H s @@ -3126,25 +3129,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.854726 2 C pz 20 0.178476 2 C pz Vector 11 Occ=0.000000D+00 E= 3.654080D-01 Symmetry=e - MO Center= -4.5D-01, -1.8D-02, 9.5D-01, r^2= 3.0D+00 + MO Center= -3.0D-01, -3.3D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.831949 5 H s 22 1.349816 2 C px - 34 -1.156381 4 H s 32 -0.675568 3 H s - 23 -0.590185 2 C py 18 0.348315 2 C px - 7 -0.314556 1 O px 19 -0.152295 2 C py + 34 1.626495 4 H s 36 -1.581822 5 H s + 23 1.066524 2 C py 22 -1.016292 2 C px + 19 0.275213 2 C py 18 -0.262251 2 C px + 8 -0.248538 1 O py 7 0.236833 1 O px Vector 12 Occ=0.000000D+00 E= 3.654080D-01 Symmetry=e - MO Center= 4.5D-01, 1.8D-02, 9.5D-01, r^2= 3.0D+00 + MO Center= 3.0D-01, 3.3D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.725313 3 H s 34 -1.447715 4 H s - 23 -1.349816 2 C py 22 -0.590185 2 C px - 19 -0.348315 2 C py 8 0.314556 1 O py - 36 -0.277598 5 H s 18 -0.152295 2 C px + 32 1.852323 3 H s 22 -1.066524 2 C px + 23 -1.016292 2 C py 36 -0.964850 5 H s + 34 -0.887473 4 H s 18 -0.275213 2 C px + 19 -0.262251 2 C py 7 0.248538 1 O px + 8 0.236833 1 O py Vector 13 Occ=0.000000D+00 E= 4.184805D-01 Symmetry=a1 - MO Center= 4.2D-16, -3.1D-17, 5.9D-01, r^2= 2.6D+00 + MO Center= -1.9D-16, -1.3D-16, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.855327 1 O s 24 1.785750 2 C pz @@ -3152,27 +3156,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.193323 1 O pz Vector 14 Occ=0.000000D+00 E= 8.186028D-01 Symmetry=e - MO Center= 1.9D-01, 4.1D-03, 5.1D-01, r^2= 2.1D+00 + MO Center= 1.9D-01, 4.2D-02, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.532905 2 C px 18 -0.682950 2 C px - 23 -0.653999 2 C py 35 0.495699 5 H s - 36 0.324296 5 H s 33 -0.308985 4 H s - 19 0.291374 2 C py 7 -0.249399 1 O px - 34 -0.202144 4 H s 31 -0.186714 3 H s + 22 1.462384 2 C px 23 -0.799340 2 C py + 18 -0.651531 2 C px 35 0.486536 5 H s + 19 0.356127 2 C py 33 -0.345679 4 H s + 36 0.318301 5 H s 7 -0.237925 1 O px + 34 -0.226150 4 H s Vector 15 Occ=0.000000D+00 E= 8.186028D-01 Symmetry=e - MO Center= -1.9D-01, -4.1D-03, 5.1D-01, r^2= 2.1D+00 + MO Center= -1.9D-01, -4.2D-02, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.532905 2 C py 19 -0.682950 2 C py - 22 0.653999 2 C px 31 -0.464585 3 H s - 33 0.393992 4 H s 32 -0.303940 3 H s - 18 -0.291374 2 C px 34 0.257756 4 H s - 8 -0.249399 1 O py 26 -0.159557 2 C dxy + 23 1.462384 2 C py 22 0.799340 2 C px + 19 -0.651531 2 C py 31 -0.480479 3 H s + 33 0.362225 4 H s 18 -0.356127 2 C px + 32 -0.314338 3 H s 8 -0.237925 1 O py + 34 0.236974 4 H s 26 -0.165015 2 C dxy Vector 16 Occ=0.000000D+00 E= 9.197331D-01 Symmetry=a1 - MO Center= 9.5D-18, -1.3D-17, 6.6D-02, r^2= 1.3D+00 + MO Center= 6.5D-18, 9.5D-18, 6.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010010 2 C pz 24 -0.971852 2 C pz @@ -3181,7 +3185,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.244760 1 O pz 21 0.174260 2 C s Vector 17 Occ=0.000000D+00 E= 1.142325D+00 Symmetry=a1 - MO Center= 4.4D-17, -2.0D-16, -6.3D-01, r^2= 2.4D+00 + MO Center= -1.0D-16, -1.6D-16, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.661558 1 O s 21 1.366085 2 C s @@ -3191,35 +3195,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.322636 3 H s 33 -0.322636 4 H s Vector 18 Occ=0.000000D+00 E= 1.147554D+00 Symmetry=e - MO Center= -2.9D-01, 1.5D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -1.1D-02, 3.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.490940 5 H s 22 1.192632 2 C px - 32 -0.879987 3 H s 18 -0.846174 2 C px - 35 -0.789979 5 H s 34 -0.610953 4 H s - 31 0.466263 3 H s 33 0.323715 4 H s - 27 0.249113 2 C dxz 23 -0.190012 2 C py + 32 1.375531 3 H s 36 -1.203719 5 H s + 22 -1.123009 2 C px 18 0.796777 2 C px + 31 -0.728829 3 H s 35 0.637794 5 H s + 23 -0.444212 2 C py 19 0.315169 2 C py + 27 -0.234571 2 C dxz 26 -0.224732 2 C dxy Vector 19 Occ=0.000000D+00 E= 1.147554D+00 Symmetry=e - MO Center= 2.9D-01, -1.5D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 1.1D-02, -3.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.368855 4 H s 32 -1.213528 3 H s - 23 1.192632 2 C py 19 -0.846174 2 C py - 33 -0.725292 4 H s 31 0.642991 3 H s - 29 0.249113 2 C dyz 26 0.198264 2 C dxy - 22 0.190012 2 C px 14 -0.186628 1 O dyz + 34 1.489130 4 H s 23 1.123009 2 C py + 36 -0.893359 5 H s 19 -0.796777 2 C py + 33 -0.789020 4 H s 32 -0.595772 3 H s + 35 0.473348 5 H s 22 -0.444212 2 C px + 18 0.315169 2 C px 31 0.315671 3 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.21102453 + x = 0.00000000 y = 0.00000000 z = -0.21102454 moments of inertia (a.u.) ------------------ - 64.501901428047 0.000000000000 0.000000000000 - 0.000000000000 64.501901428047 0.000000000000 - 0.000000000000 0.000000000000 10.958895226869 + 64.501901060363 0.000000000000 0.000000000000 + 0.000000000000 64.501901060363 0.000000000000 + 0.000000000000 0.000000000000 10.958895264537 Mulliken analysis of the total density -------------------------------------- @@ -3276,15 +3280,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 0.18 | + | CPU | 0.02 | 0.18 | ---------------------------------------- | WALL | 0.04 | 0.18 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -114.51155473 -2.5D-07 0.00022 0.00009 0.00028 0.00055 41.1 - +@ 3 -114.51155473 -2.5D-07 0.00022 0.00009 0.00028 0.00055 40.5 + ok ok @@ -3333,11 +3337,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.52514897 1.720 - 2 0.00000000 0.00000000 1.00719324 2.000 - 3 1.34648951 1.34648951 1.90738991 1.300 - 4 0.49284937 -1.83933888 1.90738991 1.300 - 5 -1.83933888 0.49284937 1.90738991 1.300 + 1 0.00000000 0.00000000 -1.52514896 1.720 + 2 0.00000000 0.00000000 1.00719326 2.000 + 3 1.34648951 1.34648951 1.90738990 1.300 + 4 0.49284937 -1.83933887 1.90738990 1.300 + 5 -1.83933887 0.49284937 1.90738990 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -3389,7 +3393,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 41.2s + Forming initial guess at 40.5s Loading old vectors from job with title : @@ -3412,7 +3416,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 41.2s + Starting SCF solution at 40.5s @@ -3431,7 +3435,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/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 = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -3440,35 +3444,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3793437259 1.60D-01 6.84D-02 36.1 - 2 -114.3834364979 6.67D-03 2.01D-03 36.1 - 3 -114.3834421015 1.54D-05 4.06D-06 36.2 + 1 -114.3793437261 1.60D-01 6.84D-02 35.8 + 2 -114.3834364973 6.67D-03 2.49D-03 35.8 + 3 -114.3834421009 1.54D-05 5.02D-06 35.9 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5081420632 1.31D-01 5.18D-02 38.1 - 2 -114.5114127879 2.75D-02 1.33D-02 39.1 - 3 -114.5115493795 5.41D-03 2.61D-03 39.9 - 4 -114.5115544409 1.04D-03 4.79D-04 40.6 - 5 -114.5115546230 1.97D-04 9.19D-05 41.2 - 6 -114.5115546295 3.74D-05 1.79D-05 41.7 + 1 -114.5081420631 1.31D-01 5.18D-02 37.8 + 2 -114.5114127878 2.75D-02 1.33D-02 38.7 + 3 -114.5115493795 5.41D-03 2.61D-03 39.5 + 4 -114.5115544409 1.04D-03 4.79D-04 40.3 + 5 -114.5115546229 1.97D-04 9.19D-05 40.9 + 6 -114.5115546294 3.74D-05 1.79D-05 41.4 COSMO solvation results ----------------------- - gas phase energy = -114.3834421015 - sol phase energy = -114.5115546295 - (electrostatic) solvation energy = 0.1281125280 ( 80.39 kcal/mol) + gas phase energy = -114.3834421009 + sol phase energy = -114.5115546294 + (electrostatic) solvation energy = 0.1281125285 ( 80.39 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511554629503 - One-electron energy = -234.991118213144 - Two-electron energy = 81.693752556272 - Nuclear repulsion energy = 34.524334616176 + Total SCF energy = -114.511554629435 + One-electron energy = -234.991118273591 + Two-electron energy = 81.693752586665 + Nuclear repulsion energy = 34.524334620243 Time for solution = 5.6s @@ -3516,20 +3520,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121959D+01 Symmetry=a1 - MO Center= -3.4D-21, -1.7D-21, 5.3D-01, r^2= 2.7D-02 + MO Center= 6.8D-21, 6.4D-21, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995828 2 C s Vector 3 Occ=2.000000D+00 E=-1.192059D+00 Symmetry=a1 - MO Center= -1.1D-19, 9.8D-19, -4.6D-01, r^2= 6.3D-01 + MO Center= 5.4D-19, 8.1D-19, -4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433537 1 O s 2 0.422308 1 O s 1 -0.195618 1 O s 17 0.190685 2 C s Vector 4 Occ=2.000000D+00 E=-8.256776D-01 Symmetry=a1 - MO Center= 3.5D-18, -8.7D-19, 6.0D-01, r^2= 1.4D+00 + MO Center= 2.8D-17, 1.8D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310533 2 C s 6 0.302957 1 O s @@ -3537,48 +3541,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.169503 2 C pz 16 0.157656 2 C s Vector 5 Occ=2.000000D+00 E=-5.397465D-01 Symmetry=e - MO Center= 1.8D-01, 4.7D-02, 4.5D-01, r^2= 1.5D+00 + MO Center= 1.5D-01, -1.1D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.340365 2 C py 31 0.221233 3 H s - 4 0.215924 1 O py 32 0.211686 3 H s - 18 0.194549 2 C px 23 0.165950 2 C py - 33 -0.162844 4 H s 34 -0.155817 4 H s + 19 0.390781 2 C py 4 0.247907 1 O py + 33 -0.216022 4 H s 34 -0.206699 4 H s + 23 0.190531 2 C py 31 0.174620 3 H s + 8 0.166918 1 O py 32 0.167084 3 H s Vector 6 Occ=2.000000D+00 E=-5.397465D-01 Symmetry=e - MO Center= -1.8D-01, -4.7D-02, 4.5D-01, r^2= 1.5D+00 + MO Center= -1.5D-01, 1.1D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.340365 2 C px 35 -0.221747 5 H s - 3 0.215924 1 O px 36 -0.212177 5 H s - 19 -0.194549 2 C py 22 0.165950 2 C px - 33 0.161440 4 H s 34 0.154473 4 H s + 18 0.390781 2 C px 3 0.247907 1 O px + 35 -0.225537 5 H s 36 -0.215804 5 H s + 22 0.190531 2 C px 7 0.166918 1 O px Vector 7 Occ=2.000000D+00 E=-4.782380D-01 Symmetry=a1 - MO Center= 0.0D+00, -6.5D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= 5.2D-18, 4.3D-19, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469497 1 O pz 20 -0.361014 2 C pz 6 -0.350761 1 O s 9 0.341448 1 O pz Vector 8 Occ=2.000000D+00 E=-3.075908D-01 Symmetry=e - MO Center= -9.4D-02, 3.0D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= 7.6D-02, -6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.529057 1 O px 7 0.492751 1 O px - 36 0.297551 5 H s 35 0.175519 5 H s - 32 -0.155299 3 H s + 4 0.543602 1 O py 8 0.506298 1 O py + 34 0.283563 4 H s 32 -0.220131 3 H s + 33 0.167268 4 H s Vector 9 Occ=2.000000D+00 E=-3.075908D-01 Symmetry=e - MO Center= 9.4D-02, -3.0D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= -7.6D-02, 6.3D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.529057 1 O py 8 0.492751 1 O py - 34 0.261453 4 H s 32 -0.253920 3 H s - 33 0.154226 4 H s + 3 0.543602 1 O px 7 0.506298 1 O px + 36 0.290808 5 H s 32 -0.200338 3 H s + 35 0.171542 5 H s Vector 10 Occ=0.000000D+00 E= 2.777699D-01 Symmetry=a1 - MO Center= 4.4D-16, 3.1D-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 2.429932 2 C s 32 -1.235123 3 H s @@ -3586,27 +3589,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.854535 2 C pz 20 0.178559 2 C pz Vector 11 Occ=0.000000D+00 E= 3.653741D-01 Symmetry=e - MO Center= -4.0D-01, -2.1D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= -1.4D-01, -4.3D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.728049 5 H s 34 -1.441561 4 H s - 22 1.190161 2 C px 23 -0.867958 2 C py - 18 0.307207 2 C px 32 -0.286487 3 H s - 7 -0.277540 1 O px 19 -0.224039 2 C py - 8 0.202403 1 O py + 34 1.773109 4 H s 36 -1.350480 5 H s + 23 1.251777 2 C py 22 -0.776459 2 C px + 32 -0.422629 3 H s 19 0.323111 2 C py + 8 -0.291908 1 O py 18 -0.200421 2 C px + 7 0.181066 1 O px Vector 12 Occ=0.000000D+00 E= 3.653741D-01 Symmetry=e - MO Center= 4.0D-01, 2.1D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= 1.4D-01, 4.3D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.829975 3 H s 23 -1.190161 2 C py - 34 -1.163093 4 H s 22 -0.867958 2 C px - 36 -0.666882 5 H s 19 -0.307207 2 C py - 8 0.277540 1 O py 18 -0.224039 2 C px - 7 0.202403 1 O px + 32 1.803405 3 H s 36 -1.267710 5 H s + 22 -1.251777 2 C px 23 -0.776459 2 C py + 34 -0.535695 4 H s 18 -0.323111 2 C px + 7 0.291908 1 O px 19 -0.200421 2 C py + 8 0.181066 1 O py Vector 13 Occ=0.000000D+00 E= 4.185053D-01 Symmetry=a1 - MO Center= 1.7D-16, -1.1D-16, 5.9D-01, r^2= 2.6D+00 + MO Center= -1.5D-16, -2.2D-17, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.856551 1 O s 24 1.786257 2 C pz @@ -3614,27 +3617,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.193134 1 O pz Vector 14 Occ=0.000000D+00 E= 8.186742D-01 Symmetry=e - MO Center= 1.1D-01, 1.6D-01, 5.1D-01, r^2= 2.1D+00 + MO Center= 1.8D-01, -6.3D-02, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.298638 2 C py 22 -1.044819 2 C px - 19 -0.578701 2 C py 18 0.465594 2 C px - 33 0.457968 4 H s 35 -0.404063 5 H s - 34 0.299740 4 H s 36 -0.264459 5 H s - 8 -0.211315 1 O py 7 0.170013 1 O px + 22 1.623561 2 C px 18 -0.723494 2 C px + 35 0.500322 5 H s 23 -0.377037 2 C py + 36 0.327460 5 H s 7 -0.264186 1 O px + 31 -0.264732 3 H s 33 -0.235590 4 H s + 32 -0.173267 3 H s 19 0.168016 2 C py Vector 15 Occ=0.000000D+00 E= 8.186742D-01 Symmetry=e - MO Center= -1.1D-01, -1.6D-01, 5.1D-01, r^2= 2.1D+00 + MO Center= -1.8D-01, 6.3D-02, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.298638 2 C px 23 1.044819 2 C py - 18 -0.578701 2 C px 31 -0.497694 3 H s - 19 -0.465594 2 C py 32 -0.325740 3 H s - 35 0.295530 5 H s 7 -0.211315 1 O px - 33 0.202164 4 H s 36 0.193424 5 H s + 23 1.623561 2 C py 19 -0.723494 2 C py + 33 0.441704 4 H s 31 -0.424879 3 H s + 22 0.377037 2 C px 34 0.289095 4 H s + 32 -0.278083 3 H s 8 -0.264186 1 O py + 18 -0.168016 2 C px 4 -0.163814 1 O py Vector 16 Occ=0.000000D+00 E= 9.199713D-01 Symmetry=a1 - MO Center= -7.4D-18, 1.4D-17, 6.5D-02, r^2= 1.3D+00 + MO Center= 2.1D-17, 7.6D-18, 6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010098 2 C pz 24 -0.971132 2 C pz @@ -3643,7 +3646,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.245644 1 O pz 21 0.173713 2 C s Vector 17 Occ=0.000000D+00 E= 1.142275D+00 Symmetry=a1 - MO Center= -3.5D-18, 1.7D-16, -6.3D-01, r^2= 2.4D+00 + MO Center= -2.0D-16, -1.7D-16, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.660738 1 O s 21 1.363697 2 C s @@ -3653,35 +3656,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.323047 3 H s 33 -0.323047 4 H s Vector 18 Occ=0.000000D+00 E= 1.147393D+00 Symmetry=e - MO Center= -6.5D-02, 3.2D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 2.1D-01, -2.5D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.320711 3 H s 36 -1.273875 5 H s - 22 -1.155674 2 C px 18 0.820025 2 C px - 31 -0.700016 3 H s 35 0.675192 5 H s - 23 -0.348716 2 C py 19 0.247437 2 C py - 27 -0.241424 2 C dxz 26 -0.215843 2 C dxy + 34 1.465760 4 H s 23 1.205527 2 C py + 32 -1.003575 3 H s 19 -0.855399 2 C py + 33 -0.776896 4 H s 31 0.531924 3 H s + 36 -0.462185 5 H s 29 0.251839 2 C dyz + 35 0.244972 5 H s 14 -0.188734 1 O dyz Vector 19 Occ=0.000000D+00 E= 1.147393D+00 Symmetry=e - MO Center= 6.5D-02, -3.2D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -2.1D-01, 2.5D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.497985 4 H s 23 1.155674 2 C py - 19 -0.820025 2 C py 33 -0.793976 4 H s - 36 -0.789553 5 H s 32 -0.708432 3 H s - 35 0.418486 5 H s 31 0.375490 3 H s - 22 -0.348716 2 C px 18 0.247437 2 C px + 36 1.425671 5 H s 22 1.205527 2 C px + 32 -1.113099 3 H s 18 -0.855399 2 C px + 35 -0.755648 5 H s 31 0.589975 3 H s + 34 -0.312572 4 H s 27 0.251839 2 C dxz + 12 -0.188734 1 O dxz 26 0.181913 2 C dxy center of mass -------------- - x = 0.00000000 y = 0.00000000 z = -0.21088641 + x = 0.00000000 y = 0.00000000 z = -0.21088640 moments of inertia (a.u.) ------------------ - 64.480682927472 0.000000000000 0.000000000000 - 0.000000000000 64.480682927472 0.000000000000 - 0.000000000000 0.000000000000 10.963325938287 + 64.480682979674 0.000000000000 0.000000000000 + 0.000000000000 64.480682979674 0.000000000000 + 0.000000000000 0.000000000000 10.963325917078 Mulliken analysis of the total density -------------------------------------- @@ -3703,7 +3706,7 @@ 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 1.382944 0.000000 -0.435863 + 1 0 0 1 1.382944 0.000000 -0.435862 2 2 0 0 -11.507721 0.000000 5.439102 2 1 1 0 0.000000 0.000000 0.000000 @@ -3734,8 +3737,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 o 8.0000 0.00000000 0.00000000 -0.80721530 2 c 6.0000 0.00000000 0.00000000 0.53304290 3 h 1.0000 0.71243854 0.71243854 1.00937468 - 4 h 1.0000 0.26077060 -0.97320914 1.00937468 - 5 h 1.0000 -0.97320914 0.26077060 1.00937468 + 4 h 1.0000 0.26077060 -0.97320915 1.00937468 + 5 h 1.0000 -0.97320915 0.26077060 1.00937468 Atomic Mass ----------- @@ -3745,13 +3748,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5223913741 + Effective nuclear repulsion energy (a.u.) 34.5223914311 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4371709984 + 0.0000000000 0.0000000000 -0.4371709735 Symmetry information -------------------- @@ -3793,8 +3796,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 0.00000000 0.00000000 -1.52541573 1.720 - 2 0.00000000 0.00000000 1.00730503 2.000 - 3 1.34631362 1.34631362 1.90744157 1.300 + 2 0.00000000 0.00000000 1.00730502 2.000 + 3 1.34631363 1.34631363 1.90744157 1.300 4 0.49278499 -1.83909861 1.90744157 1.300 5 -1.83909861 0.49278499 1.90744157 1.300 number of segments per atom = 32 @@ -3848,7 +3851,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 47.4s + Forming initial guess at 46.7s Loading old vectors from job with title : @@ -3871,7 +3874,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 47.4s + Starting SCF solution at 46.7s @@ -3890,7 +3893,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/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 = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -3899,37 +3902,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3793508166 1.60D-01 6.88D-02 41.8 - 2 -114.3834247912 6.64D-03 2.44D-03 41.8 - 3 -114.3834303968 1.54D-05 4.90D-06 41.8 + 1 -114.3793508164 1.60D-01 6.88D-02 41.4 + 2 -114.3834247914 6.64D-03 2.20D-03 41.5 + 3 -114.3834303970 1.54D-05 4.42D-06 41.5 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5081403989 1.31D-01 5.18D-02 43.8 - 2 -114.5114128201 2.75D-02 1.33D-02 44.7 - 3 -114.5115494736 5.41D-03 2.61D-03 45.5 - 4 -114.5115545368 1.04D-03 4.79D-04 46.3 - 5 -114.5115547189 1.97D-04 9.19D-05 46.9 + 1 -114.5081403989 1.31D-01 5.18D-02 43.5 + 2 -114.5114128198 2.75D-02 1.33D-02 44.5 + 3 -114.5115494736 5.41D-03 2.61D-03 45.4 + 4 -114.5115545367 1.04D-03 4.79D-04 46.2 + 5 -114.5115547189 1.97D-04 9.19D-05 46.8 6 -114.5115547254 3.74D-05 1.79D-05 47.3 COSMO solvation results ----------------------- - gas phase energy = -114.3834303968 + gas phase energy = -114.3834303970 sol phase energy = -114.5115547254 - (electrostatic) solvation energy = 0.1281243287 ( 80.40 kcal/mol) + (electrostatic) solvation energy = 0.1281243284 ( 80.40 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511554725450 - One-electron energy = -234.987708281284 - Two-electron energy = 81.692227840032 - Nuclear repulsion energy = 34.522391374115 + Total SCF energy = -114.511554725381 + One-electron energy = -234.987708379410 + Two-electron energy = 81.692227904796 + Nuclear repulsion energy = 34.522391431051 - Time for solution = 5.5s + Time for solution = 5.9s @@ -3975,20 +3978,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121953D+01 Symmetry=a1 - MO Center= 1.7D-21, 3.8D-21, 5.3D-01, r^2= 2.7D-02 + MO Center= 1.7D-21, 4.2D-22, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995828 2 C s Vector 3 Occ=2.000000D+00 E=-1.191945D+00 Symmetry=a1 - MO Center= -1.8D-18, -1.0D-18, -4.6D-01, r^2= 6.3D-01 + MO Center= -8.7D-19, 6.8D-19, -4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433608 1 O s 2 0.422313 1 O s 1 -0.195621 1 O s 17 0.190658 2 C s Vector 4 Occ=2.000000D+00 E=-8.257468D-01 Symmetry=a1 - MO Center= -6.9D-18, 2.6D-18, 6.0D-01, r^2= 1.4D+00 + MO Center= -2.8D-17, 5.2D-18, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.310493 2 C s 6 0.302924 1 O s @@ -3996,50 +3999,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.169507 2 C pz 16 0.157664 2 C s Vector 5 Occ=2.000000D+00 E=-5.397370D-01 Symmetry=e - MO Center= -1.8D-01, -4.8D-02, 4.5D-01, r^2= 1.5D+00 + MO Center= 1.6D-01, 1.0D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.339977 2 C px 35 -0.221669 5 H s - 3 0.215549 1 O px 36 -0.212091 5 H s - 19 -0.195314 2 C py 22 0.165750 2 C px - 33 0.161831 4 H s 34 0.154839 4 H s + 19 0.305615 2 C py 18 0.245624 2 C px + 31 0.228011 3 H s 32 0.218159 3 H s + 4 0.193763 1 O py 3 0.155728 1 O px Vector 6 Occ=2.000000D+00 E=-5.397370D-01 Symmetry=e - MO Center= 1.8D-01, 4.8D-02, 4.5D-01, r^2= 1.5D+00 + MO Center= -1.6D-01, -1.0D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.339977 2 C py 31 0.221414 3 H s - 4 0.215549 1 O py 32 0.211847 3 H s - 18 0.195314 2 C px 23 0.165750 2 C py - 33 -0.162527 4 H s 34 -0.155505 4 H s + 18 0.305615 2 C px 19 -0.245624 2 C py + 35 -0.209870 5 H s 36 -0.200802 5 H s + 3 0.193763 1 O px 33 0.185056 4 H s + 34 0.177060 4 H s 4 -0.155728 1 O py Vector 7 Occ=2.000000D+00 E=-4.781695D-01 Symmetry=a1 - MO Center= -5.2D-18, -3.0D-18, -5.0D-01, r^2= 1.2D+00 + MO Center= -1.7D-18, 3.0D-18, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469472 1 O pz 20 -0.361015 2 C pz 6 -0.350761 1 O s 9 0.341453 1 O pz Vector 8 Occ=2.000000D+00 E=-3.075970D-01 Symmetry=e - MO Center= -8.6D-02, -4.9D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= -9.1D-02, 3.9D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.432356 1 O px 7 0.402676 1 O px - 4 -0.330590 1 O py 8 -0.307896 1 O py - 36 0.275074 5 H s 34 -0.235737 4 H s - 35 0.162268 5 H s + 3 0.534413 1 O px 7 0.497727 1 O px + 36 0.296774 5 H s 35 0.175069 5 H s + 32 -0.166733 3 H s Vector 9 Occ=2.000000D+00 E=-3.075970D-01 Symmetry=e - MO Center= 8.6D-02, 4.9D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= 9.1D-02, -3.9D-02, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.432356 1 O py 8 0.402676 1 O py - 3 0.330590 1 O px 7 0.307896 1 O px - 32 -0.294917 3 H s 34 0.181526 4 H s - 31 -0.173973 3 H s + 4 0.534413 1 O py 8 0.497727 1 O py + 34 0.267606 4 H s 32 -0.246422 3 H s + 33 0.157862 4 H s Vector 10 Occ=0.000000D+00 E= 2.777917D-01 Symmetry=a1 - MO Center= 7.8D-16, 8.3D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= 1.1D-16, 3.3D-16, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.430615 2 C s 32 -1.235365 3 H s @@ -4047,27 +4047,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.854658 2 C pz 20 0.178506 2 C pz Vector 11 Occ=0.000000D+00 E= 3.653960D-01 Symmetry=e - MO Center= -1.0D-01, -4.4D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= 3.7D-01, -2.6D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.795904 4 H s 23 1.285718 2 C py - 36 -1.292012 5 H s 22 -0.719082 2 C px - 32 -0.503892 3 H s 19 0.331809 2 C py - 8 -0.299691 1 O py 18 -0.185576 2 C px - 7 0.167613 1 O px + 34 1.745310 4 H s 23 1.468399 2 C py + 32 -1.410850 3 H s 19 0.378954 2 C py + 8 -0.342272 1 O py 36 -0.334460 5 H s Vector 12 Occ=0.000000D+00 E= 3.653960D-01 Symmetry=e - MO Center= 1.0D-01, 4.4D-01, 9.5D-01, r^2= 3.0D+00 + MO Center= -3.7D-01, 2.6D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.782809 3 H s 36 -1.327787 5 H s - 22 -1.285718 2 C px 23 -0.719082 2 C py - 34 -0.455021 4 H s 18 -0.331809 2 C px - 7 0.299691 1 O px 19 -0.185576 2 C py - 8 0.167613 1 O py + 36 1.822210 5 H s 22 1.468399 2 C px + 32 -1.200756 3 H s 34 -0.621454 4 H s + 18 0.378954 2 C px 7 -0.342272 1 O px Vector 13 Occ=0.000000D+00 E= 4.184893D-01 Symmetry=a1 - MO Center= -2.6D-16, 4.4D-18, 5.9D-01, r^2= 2.6D+00 + MO Center= -2.2D-17, -3.7D-17, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.855760 1 O s 24 1.785930 2 C pz @@ -4075,27 +4071,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.193256 1 O pz Vector 14 Occ=0.000000D+00 E= 8.186280D-01 Symmetry=e - MO Center= 1.9D-01, 3.4D-02, 5.1D-01, r^2= 2.1D+00 + MO Center= -1.7D-01, 1.0D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.477228 2 C px 23 -0.771699 2 C py - 18 -0.658194 2 C px 35 0.488643 5 H s - 19 0.343838 2 C py 33 -0.338776 4 H s - 36 0.319727 5 H s 7 -0.240353 1 O px - 34 -0.221667 4 H s + 23 1.654216 2 C py 19 -0.737052 2 C py + 33 0.464199 4 H s 31 -0.394548 3 H s + 34 0.303734 4 H s 8 -0.269149 1 O py + 32 -0.258160 3 H s 22 0.203208 2 C px + 4 -0.166934 1 O py Vector 15 Occ=0.000000D+00 E= 8.186280D-01 Symmetry=e - MO Center= -1.9D-01, -3.4D-02, 5.1D-01, r^2= 2.1D+00 + MO Center= 1.7D-01, -1.0D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.477228 2 C py 22 0.771699 2 C px - 19 -0.658194 2 C py 31 -0.477710 3 H s - 33 0.368643 4 H s 18 -0.343838 2 C px - 32 -0.312574 3 H s 8 -0.240353 1 O py - 34 0.241210 4 H s 26 -0.164091 2 C dxy + 22 1.654216 2 C px 18 -0.737052 2 C px + 35 0.495798 5 H s 36 0.324409 5 H s + 31 -0.308219 3 H s 7 -0.269149 1 O px + 23 -0.203208 2 C py 32 -0.201673 3 H s + 33 -0.187579 4 H s 3 -0.166934 1 O px Vector 16 Occ=0.000000D+00 E= 9.198173D-01 Symmetry=a1 - MO Center= 2.6D-18, -2.8D-18, 6.6D-02, r^2= 1.3D+00 + MO Center= 3.5D-18, 3.7D-17, 6.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010041 2 C pz 24 -0.971597 2 C pz @@ -4104,34 +4100,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.245072 1 O pz 21 0.174067 2 C s Vector 17 Occ=0.000000D+00 E= 1.142308D+00 Symmetry=a1 - MO Center= 1.5D-16, 2.2D-16, -6.3D-01, r^2= 2.4D+00 + MO Center= -7.6D-17, -1.4D-16, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.661268 1 O s 21 1.365241 2 C s - 2 -0.910249 1 O s 24 0.629210 2 C pz + 2 -0.910249 1 O s 24 0.629209 2 C pz 9 -0.543805 1 O pz 5 0.514753 1 O pz 17 -0.453658 2 C s 15 -0.411953 1 O dzz 31 -0.322781 3 H s 33 -0.322781 4 H s Vector 18 Occ=0.000000D+00 E= 1.147497D+00 Symmetry=e - MO Center= -2.0D-01, -2.6D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= -2.1D-01, -2.5D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.347347 4 H s 36 -1.242472 5 H s - 23 0.911468 2 C py 22 -0.791988 2 C px - 33 -0.713979 4 H s 35 0.658405 5 H s - 19 -0.646708 2 C py 18 0.561934 2 C px - 29 0.190393 2 C dyz 27 -0.165435 2 C dxz + 34 1.330760 4 H s 36 -1.262747 5 H s + 23 0.891684 2 C py 22 -0.814198 2 C px + 33 -0.705190 4 H s 35 0.669149 5 H s + 19 -0.632671 2 C py 18 0.577693 2 C px + 29 0.186260 2 C dyz 27 -0.170075 2 C dxz Vector 19 Occ=0.000000D+00 E= 1.147497D+00 Symmetry=e - MO Center= 2.0D-01, 2.6D-01, 8.2D-01, r^2= 1.8D+00 + MO Center= 2.1D-01, 2.5D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.495232 3 H s 22 -0.911468 2 C px - 36 -0.838441 5 H s 23 -0.791988 2 C py - 31 -0.792346 3 H s 34 -0.656792 4 H s - 18 0.646708 2 C px 19 0.561934 2 C py - 35 0.444302 5 H s 33 0.348044 4 H s + 32 1.497362 3 H s 22 -0.891684 2 C px + 23 -0.814198 2 C py 36 -0.807583 5 H s + 31 -0.793475 3 H s 34 -0.689779 4 H s + 18 0.632671 2 C px 19 0.577693 2 C py + 35 0.427950 5 H s 33 0.365525 4 H s center of mass @@ -4140,9 +4136,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 64.494397319864 0.000000000000 0.000000000000 - 0.000000000000 64.494397319864 0.000000000000 - 0.000000000000 0.000000000000 10.960461947195 + 64.494396980433 0.000000000000 0.000000000000 + 0.000000000000 64.494396980433 0.000000000000 + 0.000000000000 0.000000000000 10.960461989157 Mulliken analysis of the total density -------------------------------------- @@ -4199,15 +4195,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 0.19 | + | CPU | 0.02 | 0.18 | ---------------------------------------- - | WALL | 0.04 | 0.19 | + | WALL | 0.04 | 0.18 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -114.51155473 8.1D-09 0.00014 0.00006 0.00007 0.00015 53.8 - +@ 4 -114.51155473 8.1D-09 0.00014 0.00006 0.00007 0.00015 53.5 + ok ok @@ -4256,11 +4252,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.52514991 1.720 - 2 0.00000000 0.00000000 1.00719340 2.000 - 3 1.34648989 1.34648989 1.90739017 1.300 - 4 0.49284951 -1.83933939 1.90739017 1.300 - 5 -1.83933939 0.49284951 1.90739017 1.300 + 1 0.00000000 0.00000000 -1.52514987 1.720 + 2 0.00000000 0.00000000 1.00719333 2.000 + 3 1.34648991 1.34648991 1.90739018 1.300 + 4 0.49284951 -1.83933942 1.90739018 1.300 + 5 -1.83933942 0.49284951 1.90739018 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -4312,7 +4308,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 20 - Forming initial guess at 53.8s + Forming initial guess at 53.5s Loading old vectors from job with title : @@ -4335,7 +4331,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 a1 17 a1 18 e 19 e - Starting SCF solution at 53.8s + Starting SCF solution at 53.5s @@ -4354,7 +4350,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Integral file = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/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 = 5743 + Max. records in memory = 2 Max. records in file = 5655 No. of bits per label = 8 No. of bits per value = 64 @@ -4363,35 +4359,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.3793482423 1.60D-01 6.85D-02 47.6 - 2 -114.3834364908 6.66D-03 2.24D-03 47.6 - 3 -114.3834420929 1.54D-05 4.52D-06 47.6 + 1 -114.3793482435 1.60D-01 6.85D-02 47.6 + 2 -114.3834364941 6.66D-03 2.78D-03 47.6 + 3 -114.3834420962 1.54D-05 5.60D-06 47.7 COSMO solvation phase iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -114.5081420599 1.31D-01 5.18D-02 49.6 - 2 -114.5114127874 2.75D-02 1.33D-02 50.5 - 3 -114.5115493796 5.41D-03 2.61D-03 51.4 - 4 -114.5115544410 1.04D-03 4.79D-04 52.2 - 5 -114.5115546230 1.97D-04 9.19D-05 52.7 - 6 -114.5115546296 3.74D-05 1.79D-05 53.2 + 1 -114.5081420603 1.31D-01 5.71D-02 49.5 + 2 -114.5114127874 2.75D-02 1.33D-02 50.4 + 3 -114.5115493794 5.41D-03 2.61D-03 51.3 + 4 -114.5115544409 1.04D-03 4.79D-04 52.1 + 5 -114.5115546229 1.97D-04 9.19D-05 52.6 + 6 -114.5115546295 3.74D-05 1.79D-05 53.1 COSMO solvation results ----------------------- - gas phase energy = -114.3834420929 - sol phase energy = -114.5115546296 - (electrostatic) solvation energy = 0.1281125367 ( 80.39 kcal/mol) + gas phase energy = -114.3834420962 + sol phase energy = -114.5115546295 + (electrostatic) solvation energy = 0.1281125333 ( 80.39 kcal/mol) Final RHF results ------------------ - Total SCF energy = -114.511554629561 - One-electron energy = -234.991093583578 - Two-electron energy = 81.693740593097 - Nuclear repulsion energy = 34.524321972205 + Total SCF energy = -114.511554629455 + One-electron energy = -234.991094569674 + Two-electron energy = 81.693741047572 + Nuclear repulsion energy = 34.524322563560 Time for solution = 5.6s @@ -4439,70 +4435,70 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.121959D+01 Symmetry=a1 - MO Center= 8.5D-21, -8.9D-21, 5.3D-01, r^2= 2.7D-02 + MO Center= -3.4D-21, -2.5D-21, 5.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.995828 2 C s Vector 3 Occ=2.000000D+00 E=-1.192058D+00 Symmetry=a1 - MO Center= 9.8D-19, 1.0D-18, -4.6D-01, r^2= 6.3D-01 + MO Center= 2.2D-19, 6.8D-19, -4.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.433538 1 O s 2 0.422308 1 O s 1 -0.195618 1 O s 17 0.190685 2 C s Vector 4 Occ=2.000000D+00 E=-8.256776D-01 Symmetry=a1 - MO Center= -6.9D-18, -2.6D-18, 6.0D-01, r^2= 1.4D+00 + MO Center= -6.9D-18, -1.9D-17, 6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.310533 2 C s 6 0.302957 1 O s + 21 -0.310534 2 C s 6 0.302957 1 O s 17 -0.304299 2 C s 2 0.190622 1 O s 20 -0.169503 2 C pz 16 0.157656 2 C s Vector 5 Occ=2.000000D+00 E=-5.397464D-01 Symmetry=e - MO Center= 1.3D-01, 1.4D-01, 4.5D-01, r^2= 1.5D+00 + MO Center= -1.4D-01, -1.2D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.280943 2 C px 19 0.273439 2 C py - 31 0.229285 3 H s 32 0.219390 3 H s - 3 0.178227 1 O px 4 0.173466 1 O py + 18 0.286719 2 C px 19 -0.267376 2 C py + 35 -0.202464 5 H s 33 0.194464 4 H s + 36 -0.193726 5 H s 34 0.186071 4 H s + 3 0.181891 1 O px 4 -0.169620 1 O py Vector 6 Occ=2.000000D+00 E=-5.397464D-01 Symmetry=e - MO Center= -1.3D-01, -1.4D-01, 4.5D-01, r^2= 1.5D+00 + MO Center= 1.4D-01, 1.2D-01, 4.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.280943 2 C py 18 0.273439 2 C px - 33 0.200118 4 H s 35 -0.197015 5 H s - 34 0.191482 4 H s 36 -0.188512 5 H s - 4 -0.178227 1 O py 3 0.173466 1 O px + 19 0.286719 2 C py 18 0.267376 2 C px + 31 0.229166 3 H s 32 0.219276 3 H s + 4 0.181891 1 O py 3 0.169620 1 O px - Vector 7 Occ=2.000000D+00 E=-4.782378D-01 Symmetry=a1 - MO Center= 1.4D-17, 1.7D-17, -5.0D-01, r^2= 1.2D+00 + Vector 7 Occ=2.000000D+00 E=-4.782379D-01 Symmetry=a1 + MO Center= -3.5D-18, 8.7D-19, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469497 1 O pz 20 -0.361014 2 C pz 6 -0.350760 1 O s 9 0.341448 1 O pz Vector 8 Occ=2.000000D+00 E=-3.075908D-01 Symmetry=e - MO Center= 9.1D-02, 3.9D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= -9.9D-02, 1.4D-03, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.451001 1 O py 8 0.420052 1 O py - 3 0.304559 1 O px 32 -0.292208 3 H s - 7 0.283659 1 O px 34 0.195152 4 H s - 31 -0.172368 3 H s + 3 0.504230 1 O px 7 0.469628 1 O px + 36 0.295365 5 H s 4 -0.204720 1 O py + 8 -0.190671 1 O py 34 -0.179531 4 H s + 35 0.174230 5 H s Vector 9 Occ=2.000000D+00 E=-3.075908D-01 Symmetry=e - MO Center= -9.1D-02, -3.9D-02, -3.7D-01, r^2= 1.5D+00 + MO Center= 9.9D-02, -1.4D-03, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.451001 1 O px 7 0.420052 1 O px - 4 -0.304559 1 O py 8 -0.283659 1 O py - 36 0.281377 5 H s 34 -0.224742 4 H s - 35 0.165979 5 H s + 4 0.504230 1 O py 8 0.469628 1 O py + 32 -0.274182 3 H s 34 0.237406 4 H s + 3 0.204720 1 O px 7 0.190671 1 O px + 31 -0.161734 3 H s Vector 10 Occ=0.000000D+00 E= 2.777698D-01 Symmetry=a1 - MO Center= -3.3D-16, 1.1D-16, 1.1D+00, r^2= 3.5D+00 + MO Center= -1.1D-16, -5.6D-17, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.429930 2 C s 32 -1.235123 3 H s @@ -4510,53 +4506,53 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.854535 2 C pz 20 0.178559 2 C pz Vector 11 Occ=0.000000D+00 E= 3.653740D-01 Symmetry=e - MO Center= -4.5D-01, -2.8D-03, 9.5D-01, r^2= 3.0D+00 + MO Center= -3.9D-01, 2.2D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.835660 5 H s 22 1.359157 2 C px - 34 -1.132127 4 H s 32 -0.703534 3 H s - 23 -0.567913 2 C py 18 0.350829 2 C px - 7 -0.316948 1 O px + 36 1.838913 5 H s 22 1.458278 2 C px + 32 -1.111701 3 H s 34 -0.727212 4 H s + 18 0.376414 2 C px 7 -0.340063 1 O px + 23 -0.207981 2 C py Vector 12 Occ=0.000000D+00 E= 3.653740D-01 Symmetry=e - MO Center= 4.5D-01, 2.8D-03, 9.5D-01, r^2= 3.0D+00 + MO Center= 3.9D-01, -2.2D-01, 9.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.713453 3 H s 34 -1.466005 4 H s - 23 -1.359157 2 C py 22 -0.567913 2 C px - 19 -0.350829 2 C py 8 0.316948 1 O py - 36 -0.247448 5 H s + 34 1.703538 4 H s 32 -1.481553 3 H s + 23 1.458278 2 C py 19 0.376414 2 C py + 8 -0.340063 1 O py 36 -0.221985 5 H s + 22 0.207981 2 C px Vector 13 Occ=0.000000D+00 E= 4.185052D-01 Symmetry=a1 - MO Center= -1.4D-16, -2.9D-16, 5.9D-01, r^2= 2.6D+00 + MO Center= -2.0D-16, -1.0D-16, 5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.856548 1 O s 24 1.786256 2 C pz + 6 1.856549 1 O s 24 1.786256 2 C pz 21 -1.603216 2 C s 9 0.994335 1 O pz 5 0.193135 1 O pz - Vector 14 Occ=0.000000D+00 E= 8.186742D-01 Symmetry=e - MO Center= -1.8D-01, -6.7D-02, 5.1D-01, r^2= 2.1D+00 + Vector 14 Occ=0.000000D+00 E= 8.186743D-01 Symmetry=e + MO Center= 5.9D-02, 1.9D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.405427 2 C py 22 0.896036 2 C px - 19 -0.626289 2 C py 31 -0.488776 3 H s - 18 -0.399293 2 C px 33 0.338077 4 H s - 32 -0.319903 3 H s 8 -0.228691 1 O py - 34 0.221270 4 H s 26 -0.167943 2 C dxy + 23 1.424598 2 C py 22 -0.865231 2 C px + 19 -0.634832 2 C py 33 0.480551 4 H s + 18 0.385566 2 C px 35 -0.361754 5 H s + 34 0.314519 4 H s 36 -0.236767 5 H s + 8 -0.231811 1 O py - Vector 15 Occ=0.000000D+00 E= 8.186742D-01 Symmetry=e - MO Center= 1.8D-01, 6.7D-02, 5.1D-01, r^2= 2.1D+00 + Vector 15 Occ=0.000000D+00 E= 8.186743D-01 Symmetry=e + MO Center= -5.9D-02, -1.9D-01, 5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.405427 2 C px 23 -0.896036 2 C py - 18 -0.626289 2 C px 35 0.477384 5 H s - 19 0.399293 2 C py 33 -0.369201 4 H s - 36 0.312446 5 H s 34 -0.241641 4 H s - 7 -0.228691 1 O px + 22 1.424598 2 C px 23 0.865231 2 C py + 18 -0.634832 2 C px 31 -0.486305 3 H s + 19 -0.385566 2 C py 35 0.346033 5 H s + 32 -0.318286 3 H s 7 -0.231811 1 O px + 36 0.226478 5 H s 26 -0.167094 2 C dxy - Vector 16 Occ=0.000000D+00 E= 9.199708D-01 Symmetry=a1 - MO Center= 1.8D-17, 2.8D-17, 6.5D-02, r^2= 1.3D+00 + Vector 16 Occ=0.000000D+00 E= 9.199709D-01 Symmetry=a1 + MO Center= -4.3D-19, -1.1D-17, 6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.010098 2 C pz 24 -0.971133 2 C pz @@ -4565,7 +4561,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 0.245642 1 O pz 21 0.173715 2 C s Vector 17 Occ=0.000000D+00 E= 1.142275D+00 Symmetry=a1 - MO Center= -1.7D-17, -1.5D-16, -6.3D-01, r^2= 2.4D+00 + MO Center= -1.6D-16, 3.8D-17, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.660740 1 O s 21 1.363695 2 C s @@ -4575,24 +4571,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 31 -0.323048 3 H s 33 -0.323048 4 H s Vector 18 Occ=0.000000D+00 E= 1.147393D+00 Symmetry=e - MO Center= -3.3D-01, -3.1D-02, 8.2D-01, r^2= 1.8D+00 + MO Center= -1.9D-02, -3.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.475003 5 H s 22 1.092199 2 C px - 34 -0.967477 4 H s 35 -0.781795 5 H s - 18 -0.774986 2 C px 23 -0.514089 2 C py - 33 0.512792 4 H s 32 -0.507526 3 H s - 19 0.364779 2 C py 31 0.269004 3 H s + 34 1.479788 4 H s 23 1.101783 2 C py + 36 -0.945525 5 H s 19 -0.781786 2 C py + 33 -0.784332 4 H s 32 -0.534264 3 H s + 35 0.501156 5 H s 22 -0.493215 2 C px + 18 0.349968 2 C px 31 0.283176 3 H s Vector 19 Occ=0.000000D+00 E= 1.147393D+00 Symmetry=e - MO Center= 3.3D-01, 3.1D-02, 8.2D-01, r^2= 1.8D+00 + MO Center= 1.9D-02, 3.3D-01, 8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.410167 3 H s 34 -1.144613 4 H s - 23 -1.092199 2 C py 19 0.774986 2 C py - 31 -0.747430 3 H s 33 0.606679 4 H s - 22 -0.514089 2 C px 18 0.364779 2 C px - 36 -0.265553 5 H s 26 -0.230463 2 C dxy + 32 1.400255 3 H s 36 -1.162813 5 H s + 22 -1.101783 2 C px 18 0.781786 2 C px + 31 -0.742177 3 H s 35 0.616326 5 H s + 23 -0.493215 2 C py 19 0.349968 2 C py + 34 -0.237442 4 H s 27 -0.230166 2 C dxz center of mass @@ -4601,9 +4597,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 64.480733394419 0.000000000000 0.000000000000 - 0.000000000000 64.480733394419 0.000000000000 - 0.000000000000 0.000000000000 10.963332119421 + 64.480730019598 0.000000000000 0.000000000000 + 0.000000000000 64.480730019598 0.000000000000 + 0.000000000000 0.000000000000 10.963332399257 Mulliken analysis of the total density -------------------------------------- @@ -4625,14 +4621,14 @@ 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 1.382946 0.000000 -0.435868 + 1 0 0 1 1.382945 0.000000 -0.435868 2 2 0 0 -11.507721 0.000000 5.439105 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -11.507721 0.000000 5.439105 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -14.368852 0.000000 35.609701 + 2 0 0 2 -14.368853 0.000000 35.609699 Parallel integral file used 4 records with 0 large values @@ -4653,11 +4649,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 -0.80707463 - 2 c 6.0000 0.00000000 0.00000000 0.53298383 - 3 h 1.0000 0.71253182 0.71253182 1.00934748 - 4 h 1.0000 0.26080475 -0.97333656 1.00934748 - 5 h 1.0000 -0.97333656 0.26080475 1.00934748 + 1 o 8.0000 0.00000000 0.00000000 -0.80707461 + 2 c 6.0000 0.00000000 0.00000000 0.53298380 + 3 h 1.0000 0.71253182 0.71253182 1.00934749 + 4 h 1.0000 0.26080475 -0.97333657 1.00934749 + 5 h 1.0000 -0.97333657 0.26080475 1.00934749 Atomic Mass ----------- @@ -4667,13 +4663,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5243219722 + Effective nuclear repulsion energy (a.u.) 34.5243225636 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4358683507 + 0.0000000000 0.0000000000 -0.4358683878 Symmetry information -------------------- @@ -4714,11 +4710,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.52514991 1.720 - 2 0.00000000 0.00000000 1.00719340 2.000 - 3 1.34648989 1.34648989 1.90739017 1.300 - 4 0.49284951 -1.83933939 1.90739017 1.300 - 5 -1.83933939 0.49284951 1.90739017 1.300 + 1 0.00000000 0.00000000 -1.52514987 1.720 + 2 0.00000000 0.00000000 1.00719333 2.000 + 3 1.34648991 1.34648991 1.90739018 1.300 + 4 0.49284951 -1.83933942 1.90739018 1.300 + 5 -1.83933942 0.49284951 1.90739018 1.300 number of segments per atom = 32 number of points per atom = 32 atom ( nspa, nppa ) @@ -4772,7 +4768,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The SCF is already converged - Total SCF energy = -114.511554629561 + Total SCF energy = -114.511554629455 NWChem Gradients Module ----------------------- @@ -4804,8 +4800,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.51155463 9.6D-08 0.00000 0.00000 0.00014 0.00027 60.3 - ok ok +@ 5 -114.51155463 9.6D-08 0.00000 0.00000 0.00014 0.00027 59.9 + ok ok ok ok @@ -4835,8 +4831,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -114.51155463 9.6D-08 0.00000 0.00000 0.00014 0.00027 60.3 - ok ok +@ 5 -114.51155463 9.6D-08 0.00000 0.00000 0.00014 0.00027 59.9 + ok ok ok ok @@ -4867,11 +4863,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 o 8.0000 0.00000000 0.00000000 -0.80707463 - 2 c 6.0000 0.00000000 0.00000000 0.53298383 - 3 h 1.0000 0.71253182 0.71253182 1.00934748 - 4 h 1.0000 0.26080475 -0.97333656 1.00934748 - 5 h 1.0000 -0.97333656 0.26080475 1.00934748 + 1 o 8.0000 0.00000000 0.00000000 -0.80707461 + 2 c 6.0000 0.00000000 0.00000000 0.53298380 + 3 h 1.0000 0.71253182 0.71253182 1.00934749 + 4 h 1.0000 0.26080475 -0.97333657 1.00934749 + 5 h 1.0000 -0.97333657 0.26080475 1.00934749 Atomic Mass ----------- @@ -4881,13 +4877,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 h 1.007825 - Effective nuclear repulsion energy (a.u.) 34.5243219722 + Effective nuclear repulsion energy (a.u.) 34.5243225636 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4358683507 + 0.0000000000 0.0000000000 -0.4358683878 Symmetry information -------------------- @@ -4921,9 +4917,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 Bend 1 2 3 115.30182 1.98384 6 Bend 1 2 4 115.30182 1.98384 7 Bend 1 2 5 115.30182 1.98384 - 8 Bend 3 2 4 103.06234 -2.30304 - 9 Bend 3 2 5 103.06234 -2.30304 - 10 Bend 4 2 5 103.06234 -2.30304 + 8 Bend 3 2 4 103.06234 -2.30305 + 9 Bend 3 2 5 103.06234 -2.30305 + 10 Bend 4 2 5 103.06234 -2.30305 ============================================================================== internuclear distances @@ -4958,7 +4954,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 53.4s wall: 59.2s + Task times cpu: 53.3s wall: 58.9s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -4969,10 +4965,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 6481 6481 6.60e+04 1.37e+04 3.58e+04 0 0 3128 +calls: 6485 6485 6.48e+04 1.37e+04 3.56e+04 0 0 2987 number of processes/call 1.32e+00 1.43e+00 1.13e+00 0.00e+00 0.00e+00 -bytes total: 5.02e+07 2.64e+07 1.97e+07 0.00e+00 0.00e+00 2.50e+04 -bytes remote: 1.14e+07 2.47e+06 5.62e+06 0.00e+00 0.00e+00 0.00e+00 +bytes total: 5.02e+07 2.65e+07 1.95e+07 0.00e+00 0.00e+00 2.39e+04 +bytes remote: 1.14e+07 2.47e+06 5.55e+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 @@ -5028,4 +5024,4 @@ MA usage statistics: G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z.Zhang. - Total times cpu: 53.4s wall: 60.3s + Total times cpu: 53.3s wall: 59.9s