diff --git a/QA/tests/esp/esp.nw b/QA/tests/esp/esp.nw index 8a023a7afc..1692a915a3 100644 --- a/QA/tests/esp/esp.nw +++ b/QA/tests/esp/esp.nw @@ -1,8 +1,8 @@ -Start ethanethiol +Start esp echo -geometry units angstrom +geometry units angstrom noautosym C -0.13679785 -0.00481189 -0.80451624 H 0.62578531 -0.32160812 -1.51482880 H -1.10127411 -0.29207360 -1.22130351 @@ -36,6 +36,7 @@ esp restrain hyperbolic constrain equal 2 3 4 constrain equal 6 7 + factor 1.45d0 end task esp diff --git a/QA/tests/esp/esp.out b/QA/tests/esp/esp.out index 228ef85120..198c1ddb20 100644 --- a/QA/tests/esp/esp.out +++ b/QA/tests/esp/esp.out @@ -1,16 +1,13 @@ + argument 1 = esp.nw - Electric Fence 2.2.0 Copyright (C) 1987-1999 Bruce Perens - argument 1 = esp - Unable to open esp --- appending .nw - ============================== echo of input deck ============================== -Start ethanethiol +Start esp echo -geometry units angstrom +geometry units angstrom noautosym C -0.13679785 -0.00481189 -0.80451624 H 0.62578531 -0.32160812 -1.51482880 H -1.10127411 -0.29207360 -1.22130351 @@ -52,28 +49,27 @@ task esp - - - Northwest Computational Chemistry Package (NWChem) 4.1 + + + Northwest Computational Chemistry Package (NWChem) 4.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002 + + + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 Pacific Northwest National Laboratory, Battelle Memorial Institute. - + >>> All Rights Reserved <<< - - + + DISCLAIMER ---------- @@ -124,15 +120,15 @@ task esp --------------- hostname = twix - program = nwchem - date = Mon Jan 27 17:28:49 2003 + program = /home/edo/pasta.home/nwchem-4.0/bin/LINUX/nwchem + date = Sun Feb 16 12:38:55 2003 - compiled = Mon Jan 27 17:28:32 PST 2003 - source = /home/edo/nwchem - nwchem branch = Development + compiled = Fri Mar 29 07:38:21 PST 2002 + source = /home/edo/nwchem-4.0 + nwchem branch = 4.0 input = esp.nw - prefix = ethanethiol. - data base = ./ethanethiol.db + prefix = esp. + data base = ./esp.db status = startup nproc = 1 time left = -1s @@ -142,90 +138,77 @@ task esp Memory information ------------------ - heap = 19660790 doubles = 150.0 Mbytes - stack = 6553599 doubles = 50.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (within heap+stack) - total = 26214389 doubles = 200.0 Mbytes + heap = 21648378 doubles = 173.2 Mbytes + stack = 7216115 doubles = 57.7 Mbytes + global = 28864516 doubles = 230.9 Mbytes (within heap+stack) + total = 28864493 doubles = 230.9 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - CS symmetry detected ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.64216868 0.48506303 0.00000000 - 2 H 1.0000 1.28246145 0.58006499 0.87603704 - 3 H 1.0000 1.28246145 0.58006499 -0.87603704 - 4 H 1.0000 0.12969595 2.59564788 0.00000000 - 5 C 6.0000 -0.38149817 1.63722664 0.00000000 - 6 H 1.0000 -1.01630211 1.58970698 0.88002813 - 7 H 1.0000 -1.01630211 1.58970698 -0.88002813 - 8 S 16.0000 -0.19662108 -1.11443663 0.00000000 - 9 H 1.0000 0.91989958 -1.83794374 0.00000000 - + 1 C 6.0000 -0.13469819 0.01135064 -0.79334376 + 2 H 1.0000 0.62788497 -0.30544559 -1.50365632 + 3 H 1.0000 -1.09917445 -0.27591107 -1.21013103 + 4 H 1.0000 -0.24166178 2.01606345 -1.62212725 + 5 C 6.0000 -0.08506748 1.54561166 -0.65566763 + 6 H 1.0000 0.87860321 1.86787152 -0.27204039 + 7 H 1.0000 -0.85621877 1.89747777 0.02345031 + 8 S 16.0000 0.12398459 -0.78224976 0.80829573 + 9 H 1.0000 0.02540731 -2.02583360 0.34584145 + Atomic Mass ----------- - + C 12.000000 H 1.007825 S 31.972070 - - Effective nuclear repulsion energy (a.u.) 107.6002906789 + + Effective nuclear repulsion energy (a.u.) 107.6002871063 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 7 - - Symmetry unique atoms - - 1 2 4 5 6 8 9 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.08924 @@ -237,44 +220,44 @@ task esp 7 Stretch 5 7 1.08613 8 Stretch 8 9 1.33044 9 Bend 1 5 4 110.30559 - 10 Bend 1 5 6 110.82334 - 11 Bend 1 5 7 110.82334 + 10 Bend 1 5 6 110.82325 + 11 Bend 1 5 7 110.82342 12 Bend 1 8 9 95.27044 13 Bend 2 1 3 107.07874 - 14 Bend 2 1 5 108.97969 - 15 Bend 2 1 8 110.50236 - 16 Bend 3 1 5 108.97969 - 17 Bend 3 1 8 110.50236 - 18 Bend 4 5 6 108.27993 - 19 Bend 4 5 7 108.27993 + 14 Bend 2 1 5 108.97990 + 15 Bend 2 1 8 110.50119 + 16 Bend 3 1 5 108.97947 + 17 Bend 3 1 8 110.50352 + 18 Bend 4 5 6 108.28024 + 19 Bend 4 5 7 108.27962 20 Bend 5 1 8 110.70690 21 Bend 6 5 7 108.23881 - 22 Torsion 2 1 5 4 58.26652 - 23 Torsion 2 1 5 6 -61.63738 - 24 Torsion 2 1 5 7 178.17042 - 25 Torsion 2 1 8 9 -59.16584 - 26 Torsion 3 1 5 4 -58.26652 - 27 Torsion 3 1 5 6 -178.17042 - 28 Torsion 3 1 5 7 61.63738 - 29 Torsion 3 1 8 9 59.16584 - 30 Torsion 4 5 1 8 180.00000 - 31 Torsion 5 1 8 9 180.00000 - 32 Torsion 6 5 1 8 60.09610 - 33 Torsion 7 5 1 8 -60.09610 - + 22 Torsion 2 1 5 4 58.28758 + 23 Torsion 2 1 5 6 -61.61665 + 24 Torsion 2 1 5 7 178.19115 + 25 Torsion 2 1 8 9 -59.11132 + 26 Torsion 3 1 5 4 -58.24546 + 27 Torsion 3 1 5 6 -178.14970 + 28 Torsion 3 1 5 7 61.65810 + 29 Torsion 3 1 8 9 59.22036 + 30 Torsion 4 5 1 8 -179.98025 + 31 Torsion 5 1 8 9 -179.94498 + 32 Torsion 6 5 1 8 60.11552 + 33 Torsion 7 5 1 8 -60.07668 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 C | 2.05836 | 1.08924 - 3 H | 1 C | 2.05836 | 1.08924 + 3 H | 1 C | 2.05837 | 1.08924 5 C | 1 C | 2.91249 | 1.54123 5 C | 4 H | 2.05267 | 1.08623 6 H | 5 C | 2.05249 | 1.08613 7 H | 5 C | 2.05249 | 1.08613 8 S | 1 C | 3.41302 | 1.80609 - 9 H | 8 S | 2.51417 | 1.33044 + 9 H | 8 S | 2.51418 | 1.33044 ------------------------------------------------------------------------------ number of included internuclear distances: 8 ============================================================================== @@ -317,9 +300,9 @@ task esp 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -330,21 +313,21 @@ task esp 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + S (Sulphur) ----------- Exponent Coefficients @@ -355,35 +338,35 @@ task esp 1 S 2.12711000E+02 0.238487 1 S 6.79896000E+01 0.483307 1 S 2.30515000E+01 0.338074 - + 2 S 4.23735000E+02 -0.002377 2 S 1.00710000E+02 -0.031693 2 S 3.21599000E+01 -0.113317 2 S 1.18079000E+01 0.056090 2 S 4.63110000E+00 0.592255 2 S 1.87025000E+00 0.455006 - + 3 P 4.23735000E+02 0.004061 3 P 1.00710000E+02 0.030681 3 P 3.21599000E+01 0.130452 3 P 1.18079000E+01 0.327205 3 P 4.63110000E+00 0.452851 3 P 1.87025000E+00 0.256042 - + 4 S 2.61584000E+00 -0.250374 4 S 9.22167000E-01 0.066957 4 S 3.41287000E-01 1.054510 - + 5 P 2.61584000E+00 -0.014511 5 P 9.22167000E-01 0.310263 5 P 3.41287000E-01 0.754483 - + 6 S 1.17167000E-01 1.000000 - + 7 P 1.17167000E-01 1.000000 - + 8 D 6.50000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -397,8 +380,8 @@ task esp NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 61 @@ -408,9 +391,9 @@ task esp charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./ethanethiol.movecs - use symmetry = T - symmetry adapt = T + output vectors = ./esp.movecs + use symmetry = F + symmetry adapt = F Summary of "ao basis" -> "ao basis" (cartesian) @@ -422,49 +405,26 @@ task esp S 6-31g* 8 19 4s3p1d - Symmetry analysis of basis - -------------------------- - - a' 44 - a" 17 - - Forming initial guess at 0.3s + Forming initial guess at 0.4s + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -475.76558448 - + Non-variational initial energy ------------------------------ - Total energy = -477.420798 - 1-e energy = -866.710232 - 2-e energy = 281.689143 + Total energy = -477.420797 + 1-e energy = -866.710226 + 2-e energy = 281.689142 HOMO = -0.279370 LUMO = 0.069197 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a' - 6 a' 7 a" 8 a' 9 a' 10 a' - 11 a' 12 a" 13 a' 14 a" 15 a' - 16 a' 17 a" 18 a' 19 a' 20 a' - 21 a' 22 a" 23 a' 24 a" 25 a' - 26 a' 27 a' - - Starting SCF solution at 1.7s + + Starting SCF solution at 2.7s @@ -477,51 +437,34 @@ task esp ---------------------------------------------- - Integral file = ./ethanethiol.aoints.0 + Integral file = ./esp.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 38 Max. records in file = 91087 + Max. records in memory = 58 Max. records in file = 97813 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 8.913D+04 #integrals = 9.286D+05 #direct = 0.0% #cached =100.0% + #quartets = 1.326E+05 #integrals = 1.786E+06 #direct = 0.0% #cached =100.0% iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -476.6977389264 6.18D-01 1.41D-01 3.6 - 2 -476.7316199463 1.96D-01 4.48D-02 3.8 - 3 -476.7348940398 1.11D-02 3.29D-03 4.2 - 4 -476.7349087955 7.81D-05 2.09D-05 4.8 + 1 -476.6977387394 6.18E-01 1.41E-01 6.9 + 2 -476.7316198981 1.96E-01 4.48E-02 7.1 + 3 -476.7348940113 1.11E-02 3.29E-03 7.7 + 4 -476.7349087674 7.80E-05 2.09E-05 8.6 Final RHF results ------------------ - Total SCF energy = -476.734908795487 - One-electron energy = -869.242538252753 - Two-electron energy = 284.907338778345 - Nuclear repulsion energy = 107.600290678921 + Total SCF energy = -476.734908767446 + One-electron energy = -869.242531172201 + Two-electron energy = 284.907335298503 + Nuclear repulsion energy = 107.600287106253 - Time for solution = 3.3s + Time for solution = 6.0s - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a' - 6 a' 7 a" 8 a' 9 a' 10 a' - 11 a" 12 a' 13 a' 14 a" 15 a' - 16 a' 17 a" 18 a' 19 a' 20 a' - 21 a" 22 a' 23 a' 24 a" 25 a' - 26 a' 27 a' - Final eigenvalues ----------------- @@ -553,202 +496,193 @@ task esp 25 0.3701 26 0.5314 27 0.5472 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 8 Occ=2.000000D+00 E=-1.072123D+00 Symmetry=a' - MO Center= 2.2D-01, 3.8D-01, 4.4D-16, r^2= 1.8D+00 + + Vector 8 Occ=2.000000E+00 E=-1.072123E+00 + MO Center= -6.4E-02, 1.7E-01, -3.9E-01, r^2= 1.8E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.317634 8 S s 2 0.265880 1 C s 6 0.247719 1 C s 23 0.192903 5 C s 27 0.168104 5 C s 42 -0.167650 8 S s - - Vector 9 Occ=2.000000D+00 E=-9.478366D-01 Symmetry=a' - MO Center= -1.0D-01, 2.5D-01, -9.4D-17, r^2= 3.2D+00 + + Vector 9 Occ=2.000000E+00 E=-9.478366E-01 + MO Center= -5.9E-03, 2.6E-01, -6.2E-02, r^2= 3.2E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.449730 8 S s 27 -0.260126 5 C s 23 -0.254885 5 C s 42 -0.230276 8 S s 50 0.186893 8 S s - - Vector 10 Occ=2.000000D+00 E=-8.192701D-01 Symmetry=a' - MO Center= 3.1D-01, 4.6D-01, 9.8D-16, r^2= 3.0D+00 + + Vector 10 Occ=2.000000E+00 E=-8.192700E-01 + MO Center= -8.4E-02, 1.9E-01, -5.1E-01, r^2= 3.0E+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.302272 1 C s 46 -0.302096 8 S s 2 0.241461 1 C s 27 -0.198309 5 C s - 50 -0.167668 8 S s 23 -0.160535 5 C s - - Vector 11 Occ=2.000000D+00 E=-6.293042D-01 Symmetry=a" - MO Center= 2.9D-01, 8.8D-01, 2.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.343486 1 C pz 26 0.269621 5 C pz - 9 0.177175 1 C pz 16 0.167561 2 H s - 18 -0.167561 3 H s - - Vector 12 Occ=2.000000D+00 E=-6.188525D-01 Symmetry=a' - MO Center= 1.7D-01, 5.0D-01, 4.3D-17, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.286495 8 S py 25 -0.256682 5 C py - 3 -0.239881 1 C px 20 -0.183566 4 H s - 60 -0.163058 9 H s 47 -0.156756 8 S px - 61 -0.152258 9 H s - - Vector 13 Occ=2.000000D+00 E=-5.403535D-01 Symmetry=a' - MO Center= -1.7D-01, 9.6D-01, -1.8D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.372461 5 C px 47 -0.221621 8 S px - 3 -0.203197 1 C px 28 0.188986 5 C px - 46 0.159512 8 S s - - Vector 14 Occ=2.000000D+00 E=-5.156756D-01 Symmetry=a" - MO Center= -1.1D-01, 1.2D+00, 1.6D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.348585 5 C pz 5 -0.262034 1 C pz - 30 0.211291 5 C pz 37 0.199058 6 H s - 39 -0.199058 7 H s 38 0.170912 6 H s - 40 -0.170912 7 H s 9 -0.165590 1 C pz - - Vector 15 Occ=2.000000D+00 E=-5.012136D-01 Symmetry=a' - MO Center= 1.7D-01, 3.7D-01, -3.7D-15, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.323801 5 C py 48 0.323399 8 S py - 4 -0.299585 1 C py 61 -0.207797 9 H s - 60 -0.181696 9 H s 8 -0.180375 1 C py - 29 0.178664 5 C py 20 0.157604 4 H s - - Vector 16 Occ=2.000000D+00 E=-4.536593D-01 Symmetry=a' - MO Center= -9.8D-02, -6.1D-01, 2.1D-15, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.476167 8 S px 50 -0.296635 8 S s - 48 0.233545 8 S py 3 -0.226549 1 C px - 46 -0.215533 8 S s 51 0.183047 8 S px - 43 -0.182931 8 S px 4 -0.165839 1 C py - - Vector 17 Occ=2.000000D+00 E=-3.535646D-01 Symmetry=a" - MO Center= -1.0D-01, -9.9D-01, 3.9D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.672078 8 S pz 53 0.448913 8 S pz - 45 -0.251841 8 S pz - - Vector 18 Occ=0.000000D+00 E= 1.740068D-01 Symmetry=a' - MO Center= -1.5D-03, -6.8D-01, -6.9D-16, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.253939 1 C s 52 -1.034258 8 S py - 61 -0.986401 9 H s 27 0.546549 5 C s - 19 -0.384765 3 H s 17 -0.384765 2 H s - 21 -0.341503 4 H s 8 -0.316340 1 C py - 48 -0.307722 8 S py 51 0.277387 8 S px - - Vector 19 Occ=0.000000D+00 E= 2.359748D-01 Symmetry=a' - MO Center= 2.4D-01, -9.5D-01, -3.5D-16, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 1.476678 9 H s 50 -1.472580 8 S s - 51 -1.252713 8 S px 6 1.214637 1 C s - 8 -0.679230 1 C py 21 0.429232 4 H s - 52 -0.349446 8 S py 47 -0.294696 8 S px - 40 -0.279190 7 H s 38 -0.279190 6 H s - - Vector 20 Occ=0.000000D+00 E= 2.614615D-01 Symmetry=a' - MO Center= 1.5D-01, 9.2D-01, -8.2D-15, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.934035 5 C s 21 -1.028447 4 H s - 7 0.963435 1 C px 19 -0.855125 3 H s - 17 -0.855125 2 H s 40 -0.734541 7 H s - 38 -0.734541 6 H s 52 0.719586 8 S py - 6 0.489375 1 C s 61 0.366446 9 H s - - Vector 21 Occ=0.000000D+00 E= 2.906077D-01 Symmetry=a" - MO Center= 8.5D-01, 6.3D-01, 2.6D-14, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.467203 2 H s 19 -1.467203 3 H s - 9 -1.349669 1 C pz 40 -0.568273 7 H s - 38 0.568273 6 H s 53 0.315871 8 S pz - 5 -0.287110 1 C pz 30 -0.283102 5 C pz - - Vector 22 Occ=0.000000D+00 E= 2.935499D-01 Symmetry=a' - MO Center= 1.2D-01, 1.0D+00, -2.7D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 2.114412 5 C s 6 -1.936748 1 C s - 19 1.074512 3 H s 17 1.074512 2 H s - 38 -1.048818 6 H s 40 -1.048818 7 H s - 8 -0.463939 1 C py 7 -0.358933 1 C px - 21 -0.268386 4 H s 29 -0.266219 5 C py - - Vector 23 Occ=0.000000D+00 E= 3.253300D-01 Symmetry=a' - MO Center= 1.4D-02, 1.9D+00, 6.9D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.936762 4 H s 28 -1.257046 5 C px - 29 -0.910505 5 C py 38 -0.766723 6 H s - 40 -0.766723 7 H s 8 0.685776 1 C py - 27 -0.536713 5 C s 61 -0.497759 9 H s - 51 0.464282 8 S px 6 0.460988 1 C s - - Vector 24 Occ=0.000000D+00 E= 3.290857D-01 Symmetry=a" - MO Center= -6.3D-01, 1.4D+00, -2.8D-16, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.605241 5 C pz 40 1.581657 7 H s - 38 -1.581657 6 H s 9 -0.959757 1 C pz - 17 0.722773 2 H s 19 -0.722773 3 H s - 26 0.282977 5 C pz 53 0.156504 8 S pz - - Vector 25 Occ=0.000000D+00 E= 3.700634D-01 Symmetry=a' - MO Center= 5.0D-04, 8.8D-01, -1.3D-17, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.392492 1 C s 29 1.388824 5 C py - 7 -1.322712 1 C px 8 1.204059 1 C py - 28 -1.138614 5 C px 27 -1.092004 5 C s - 21 -0.441385 4 H s 40 -0.316486 7 H s - 38 -0.316486 6 H s 17 0.310828 2 H s - - Vector 26 Occ=0.000000D+00 E= 5.314332D-01 Symmetry=a' - MO Center= 1.9D-01, -1.3D+00, 1.5D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 2.903300 8 S s 46 -1.311188 8 S s - 51 1.211319 8 S px 61 -0.870665 9 H s - 8 0.769852 1 C py 19 -0.465264 3 H s - 17 -0.465264 2 H s 48 0.462959 8 S py - 28 -0.367334 5 C px 7 0.277951 1 C px - - Vector 27 Occ=0.000000D+00 E= 5.472055D-01 Symmetry=a' - MO Center= -5.8D-01, -8.5D-01, 2.6D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 1.031699 8 S px 47 -1.019838 8 S px - 50 -0.755184 8 S s 46 0.536091 8 S s - 28 0.336810 5 C px 27 -0.311202 5 C s - 21 0.298380 4 H s 38 0.294346 6 H s - 40 0.294346 7 H s 52 -0.265130 8 S py - + 50 -0.167668 8 S s 23 -0.160534 5 C s + + Vector 11 Occ=2.000000E+00 E=-6.293042E-01 + MO Center= -1.2E-01, 5.4E-01, -7.4E-01, r^2= 2.1E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.338527 1 C px 24 0.265725 5 C px + 7 0.174615 1 C px 16 0.167664 2 H s + 18 -0.167458 3 H s + + Vector 12 Occ=2.000000E+00 E=-6.188525E-01 + MO Center= -6.8E-02, 3.0E-01, -4.3E-01, r^2= 3.3E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.323682 8 S py 26 0.247700 5 C pz + 5 0.232779 1 C pz 20 -0.183566 4 H s + 60 -0.163057 9 H s 61 -0.152258 9 H s + + Vector 13 Occ=2.000000E+00 E=-5.403535E-01 + MO Center= -5.8E-02, 8.8E-01, -4.3E-01, r^2= 2.8E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.314548 5 C pz 4 -0.237235 1 C py + 25 0.194014 5 C py 48 -0.169424 8 S py + 30 0.168180 5 C pz 46 -0.159512 8 S s + + Vector 14 Occ=2.000000E+00 E=-5.156756E-01 + MO Center= -8.2E-02, 1.0E+00, -5.9E-01, r^2= 2.4E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.343614 5 C px 3 -0.258304 1 C px + 28 0.208277 5 C px 37 0.199167 6 H s + 39 -0.198948 7 H s 38 0.171010 6 H s + 40 -0.170813 7 H s 7 -0.163231 1 C px + + Vector 15 Occ=2.000000E+00 E=-5.012135E-01 + MO Center= -5.6E-02, 2.0E-01, -3.5E-01, r^2= 3.2E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.338439 8 S py 4 -0.316882 1 C py + 25 0.312135 5 C py 61 -0.207797 9 H s + 60 -0.181696 9 H s 8 -0.179933 1 C py + 29 0.164532 5 C py 20 0.157604 4 H s + + Vector 16 Occ=2.000000E+00 E=-4.536593E-01 + MO Center= 6.6E-02, -4.3E-01, 4.3E-01, r^2= 2.6E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.514487 8 S pz 50 0.296635 8 S s + 5 -0.276811 1 C pz 46 0.215533 8 S s + 45 -0.198238 8 S pz 53 0.190955 8 S pz + 9 -0.189179 1 C pz + + Vector 17 Occ=2.000000E+00 E=-3.535646E-01 + MO Center= 1.0E-01, -7.4E-01, 6.6E-01, r^2= 1.9E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.662532 8 S px 51 0.442535 8 S px + 43 -0.248264 8 S px + + Vector 18 Occ=0.000000E+00 E= 1.740067E-01 + MO Center= 5.9E-02, -5.5E-01, 4.0E-01, r^2= 4.2E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253938 1 C s 52 -0.997912 8 S py + 61 -0.986402 9 H s 27 0.546548 5 C s + 53 0.385218 8 S pz 17 -0.385115 2 H s + 19 -0.384415 3 H s 21 -0.341502 4 H s + 48 -0.310471 8 S py 9 0.276122 1 C pz + + Vector 19 Occ=0.000000E+00 E= 2.359748E-01 + MO Center= 4.6E-02, -9.1E-01, 3.6E-01, r^2= 4.3E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.476677 9 H s 50 -1.472580 8 S s + 6 1.214637 1 C s 53 1.198432 8 S pz + 8 -0.559451 1 C py 52 0.459037 8 S py + 21 0.429225 4 H s 9 0.381831 1 C pz + 30 0.326130 5 C pz 38 -0.279362 6 H s + + Vector 20 Occ=0.000000E+00 E= 2.614616E-01 + MO Center= -1.0E-01, 6.5E-01, -6.6E-01, r^2= 5.7E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.934034 5 C s 21 -1.028445 4 H s + 9 -0.863171 1 C pz 19 -0.855407 3 H s + 17 -0.854842 2 H s 38 -0.735034 6 H s + 40 -0.734049 7 H s 52 0.658602 8 S py + 6 0.489372 1 C s 8 -0.433425 1 C py + + Vector 21 Occ=0.000000E+00 E= 2.906077E-01 + MO Center= -1.8E-01, 4.2E-03, -1.0E+00, r^2= 4.2E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.468089 2 H s 19 -1.466314 3 H s + 7 -1.330247 1 C px 38 0.568742 6 H s + 40 -0.567803 7 H s 51 0.311340 8 S px + 3 -0.282994 1 C px 28 -0.279286 5 C px + 9 0.226981 1 C pz + + Vector 22 Occ=0.000000E+00 E= 2.935499E-01 + MO Center= -1.1E-01, 7.8E-01, -7.1E-01, r^2= 5.3E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 2.114410 5 C s 6 -1.936748 1 C s + 19 1.075284 3 H s 17 1.073739 2 H s + 40 -1.049416 7 H s 38 -1.048219 6 H s + 9 0.556157 1 C pz 30 0.317898 5 C pz + 21 -0.268384 4 H s 52 -0.196902 8 S py + + Vector 23 Occ=0.000000E+00 E= 3.253301E-01 + MO Center= -1.6E-01, 1.5E+00, -1.1E+00, r^2= 4.6E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.936747 4 H s 30 1.531173 5 C pz + 40 -0.773591 7 H s 38 -0.759835 6 H s + 9 -0.753111 1 C pz 27 -0.536714 5 C s + 61 -0.497750 9 H s 53 -0.477306 8 S pz + 6 0.460990 1 C s 50 0.454157 8 S s + + Vector 24 Occ=0.000000E+00 E= 3.290857E-01 + MO Center= -2.5E-02, 1.5E+00, -3.2E-01, r^2= 4.0E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.585025 6 H s 28 -1.583275 5 C px + 40 -1.578258 7 H s 7 0.946391 1 C px + 19 0.723423 3 H s 17 -0.722123 2 H s + 24 -0.279136 5 C px 30 0.263278 5 C pz + 9 -0.158628 1 C pz 51 -0.153918 8 S px + + Vector 25 Occ=0.000000E+00 E= 3.700634E-01 + MO Center= -7.6E-02, 7.1E-01, -5.2E-01, r^2= 3.7E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.793045 5 C py 8 1.752929 1 C py + 6 1.392492 1 C s 27 -1.092004 5 C s + 21 -0.441386 4 H s 9 0.344459 1 C pz + 40 -0.316655 7 H s 38 -0.316316 6 H s + 19 0.311252 3 H s 17 0.310404 2 H s + + Vector 26 Occ=0.000000E+00 E= 5.314332E-01 + MO Center= 8.5E-02, -1.2E+00, 6.1E-01, r^2= 2.9E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.903303 8 S s 46 -1.311190 8 S s + 61 -0.870666 9 H s 53 -0.869436 8 S pz + 52 -0.842698 8 S py 9 -0.671039 1 C pz + 48 0.467707 8 S py 19 -0.465476 3 H s + 17 -0.465049 2 H s 8 0.456343 1 C py + + Vector 27 Occ=0.000000E+00 E= 5.472055E-01 + MO Center= 1.6E-01, -3.5E-01, 9.5E-01, r^2= 3.7E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.823861 8 S py 50 0.755169 8 S s + 48 -0.729158 8 S py 49 -0.717684 8 S pz + 53 0.663461 8 S pz 46 -0.536084 8 S s + 29 0.378532 5 C py 27 0.311203 5 C s + 21 -0.298381 4 H s 40 -0.294739 7 H s - center of mass - -------------- - x = -0.04765659 y = -0.15314993 z = 0.00000000 - moments of inertia (a.u.) - ------------------ - 333.412904731360 0.000000377313 0.000000000000 - 0.000000377313 61.659458383987 0.000000000000 - 0.000000000000 0.000000000000 372.875260092329 - Mulliken analysis of the total density -------------------------------------- @@ -763,54 +697,56 @@ task esp 7 H 1 0.82 0.52 0.30 8 S 16 16.05 2.00 2.00 5.98 1.26 2.99 0.57 1.15 0.11 9 H 1 0.91 0.51 0.41 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 34.000000 - - 1 1 0 0 0.565390 0.000000 0.000000 - 1 0 1 0 0.414412 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 - - 2 2 0 0 -20.117247 0.000000 36.368709 - 2 1 1 0 -1.333866 0.000000 -5.250158 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -19.834213 0.000000 190.012760 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -21.776850 0.000000 11.012380 - - Parallel integral file used 22 records with 0 large values + 1 1 0 0 -0.117115 0.000000 0.000000 + 1 0 1 0 -0.000217 0.000000 0.000000 + 1 0 0 1 -0.691149 0.000000 0.000000 + + 2 2 0 0 -21.760996 0.000000 12.729985 + 2 1 1 0 0.093452 0.000000 -9.858197 + 2 1 0 1 0.084299 0.000000 11.095325 + 2 0 2 0 -18.661767 0.000000 141.243464 + 2 0 1 1 0.253685 0.000000 -71.037383 + 2 0 0 2 -21.305549 0.000000 83.420407 + + + Parallel integral file used 41 records with 0 large values + + + Task times cpu: 8.5s wall: 8.6s - Task times cpu: 4.8s wall: 5.1s - - NWChem Input Module ------------------- - - - - + + + + NWChem Electrostatic Potential Fit Module ----------------------------------------- - - + + Atom parameters Number of atoms is 9 - Number of basis functions is 1 + Number of basis functions is 61 Grid parameters - Maximum number of grid points is 2338 - Number of grid points is 2338 - - Grid read from ./ethanethiol.grid + Maximum number of grid points is 1819 + Number of grid points is 1818 + Grid range 0.300000 nm + Grid spacing 0.050000 nm + Probe radius 0.070000 nm + Atom radius factor 1.450000 Constraint parameters @@ -831,43 +767,86 @@ task esp Atomic radii - 1 0.100000 - 6 0.147000 - 16 0.174000 + 1 0.145000 + 6 0.213150 + 16 0.252300 + MAXERR 4.39055924E-10 + MAXRELERR 4.18802852E-09 + + Read molecular orbitals from ./esp.movecs + + + Recovering from shell 0 + +02/16/03 12:39:04 er shell 1 of 32 +02/16/03 12:39:04 er shell 2 of 32 +02/16/03 12:39:04 er shell 3 of 32 +02/16/03 12:39:04 er shell 4 of 32 +02/16/03 12:39:04 er shell 5 of 32 +02/16/03 12:39:04 er shell 6 of 32 +02/16/03 12:39:04 er shell 7 of 32 +02/16/03 12:39:04 er shell 8 of 32 +02/16/03 12:39:04 er shell 9 of 32 +02/16/03 12:39:04 er shell 10 of 32 +02/16/03 12:39:04 er shell 11 of 32 +02/16/03 12:39:04 er shell 12 of 32 +02/16/03 12:39:04 er shell 13 of 32 +02/16/03 12:39:04 er shell 14 of 32 +02/16/03 12:39:05 er shell 15 of 32 +02/16/03 12:39:05 er shell 16 of 32 +02/16/03 12:39:05 er shell 17 of 32 +02/16/03 12:39:05 er shell 18 of 32 +02/16/03 12:39:05 er shell 19 of 32 +02/16/03 12:39:05 er shell 20 of 32 +02/16/03 12:39:05 er shell 21 of 32 +02/16/03 12:39:05 er shell 22 of 32 +02/16/03 12:39:05 er shell 23 of 32 +02/16/03 12:39:05 er shell 24 of 32 +02/16/03 12:39:05 er shell 25 of 32 +02/16/03 12:39:05 er shell 26 of 32 +02/16/03 12:39:05 er shell 27 of 32 +02/16/03 12:39:05 er shell 28 of 32 +02/16/03 12:39:05 er shell 29 of 32 +02/16/03 12:39:05 er shell 30 of 32 +02/16/03 12:39:05 er shell 31 of 32 +02/16/03 12:39:05 er shell 32 of 32 + + Recovery file deleted + Atom Coordinates Charge ESP ESP RESP RESP constr constr - 1 C 0.064217 0.048506 0.000000 0.267647 0.252150 0.253972 0.246204 - 2 H 0.128246 0.058006 0.087604 -0.041447 -0.034504 -0.037239 -0.032241 - 3 H 0.128246 0.058006 -0.087604 -0.035624 -0.034504 -0.031439 -0.032241 - 4 H 0.012970 0.259565 0.000000 -0.029176 -0.034504 -0.029562 -0.032241 - 5 C -0.038150 0.163723 0.000000 0.031684 0.050082 0.035182 0.044058 - 6 H -0.101630 0.158971 0.088003 0.012985 0.010539 0.012706 0.012292 - 7 H -0.101630 0.158971 -0.088003 0.015583 0.010539 0.015363 0.012292 - 8 S -0.019662 -0.111444 0.000000 -0.416119 -0.414623 -0.412634 -0.411932 - 9 H 0.091990 -0.183794 0.000000 0.194469 0.194828 0.193652 0.193808 + 1 C -0.013470 0.001135 -0.079334 0.002157 0.016178 -0.011359 0.040679 + 2 H 0.062788 -0.030545 -0.150366 0.063083 0.060469 0.059805 0.048470 + 3 H -0.109917 -0.027591 -0.121013 0.064547 0.060469 0.061282 0.048470 + 4 H -0.024166 0.201606 -0.162213 0.056072 0.060469 0.028399 0.048470 + 5 C -0.008507 0.154561 -0.065567 -0.205414 -0.222314 -0.101155 -0.174116 + 6 H 0.087860 0.186787 -0.027204 0.093700 0.096908 0.065560 0.080676 + 7 H -0.085622 0.189748 0.002345 0.093052 0.096908 0.064796 0.080676 + 8 S 0.012398 -0.078225 0.080830 -0.353482 -0.354905 -0.355224 -0.359102 + 9 H 0.002541 -0.202583 0.034584 0.186285 0.185818 0.187896 0.185777 ------------------------------------------------ 0.000000 0.000000 0.000000 0.000000 - Dipole moment 0.678323 0.677800 0.677580 0.677344 + Dipole moment 0.720175 0.720729 0.715753 0.717628 - Quadrupole moment Qxx -1.087800 -1.061083 -1.076961 -1.060351 - Qyy 2.519626 2.482300 2.516557 2.492561 - Qzz -1.431825 -1.421216 -1.439596 -1.432210 + Quadrupole moment Qxx -1.999590 -2.000628 -1.955318 -1.964050 + Qyy 5.702451 5.696301 5.644320 5.627374 + Qzz -3.702861 -3.695673 -3.689002 -3.663324 - RMS deviation kJ/mol 0.354986 0.355278 0.355018 0.355301 + RMS deviation kJ/mol 0.143188 0.143231 0.144002 0.143703 + + RMS deviation % 63.498226 62.362527 70.412206 66.622644 + + Task times cpu: 1.7s wall: 1.8s - RMS deviation % 128.874614 139.121344 126.867945 137.312123 - Task times cpu: 0.2s wall: 0.3s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -878,12 +857,24 @@ task esp ------------------------------ create destroy get put acc scatter gather read&inc -calls: 242 242 8060 5564 4156 0 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 9.38e+06 4.18e+06 3.79e+06 0.00e+00 0.00e+00 0.00e+00 +calls: 191 191 4733 6064 2347 0 0 0 +bytes total: 7.35e+06 3.24e+06 2.86e+06 0.00e+00 0.00e+00 0.00e+00 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 411528 bytes - + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 32 19 + current total bytes 0 0 + maximum total bytes 30844036 14488540 + maximum total K-bytes 30845 14489 + maximum total M-bytes 31 15 @@ -895,7 +886,7 @@ Max memory consumed for GA by this process: 411528 bytes High Performance Computational Chemistry Group, "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.1" (2002), Pacific Northwest National Laboratory, + Version 4.0.1" (2001), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. @@ -905,33 +896,32 @@ Max memory consumed for GA by this process: 411528 bytes Please use the following citation when publishing results obtained with NWChem: - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, - E. J. Bylaska, G. I. Fann, T. L. Windus, E. Apra, W. de Jong, - S. Hirata, M. T. Hackler, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendening, M. Gutowski, K. Hirao, A. Hess, - J. Jaffe, B. Johnson, J. Ju, R. Kendall, R. Kobayashi, R. Kutteh, - Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.1" (2002), + R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, + G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood, + H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, + R. Kendall, R. Kobayashi, R, Kutteh, Z. lin, R. Littlefield, X. Long, B. Meng, + J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, + J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, + NWChem, A Computational Chemistry Package for Parallel Computers, + Version 4.0.1" (2001), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. + REFERENCES + ---------- - Total times cpu: 5.6s wall: 6.5s -MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks -MA usage statistics: + Where appropriate, please cite the following reference(s) + when publishing results obtained with NWChem: - allocation statistics: - heap stack - ---- ----- - current number of blocks 0 0 - maximum number of blocks 33 19 - current total bytes 0 0 - maximum total bytes 20358308 14488508 - maximum total K-bytes 20359 14489 - maximum total M-bytes 21 15 + + 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, + R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, + H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, + "Parallel Computational Chemistry Made Easier: The Development of NWChem," + Int. J. Quantum Chem. Symposium 29, 475-483 (1995). + + + + Total times cpu: 10.5s wall: 10.7s diff --git a/QA/tests/esp/esp.q b/QA/tests/esp/esp.q new file mode 100644 index 0000000000..6e31453ff6 --- /dev/null +++ b/QA/tests/esp/esp.q @@ -0,0 +1,10 @@ + 9 4 +C -0.013470 0.001135 -0.079334 0.002157 0.016178 -0.011359 0.040679 +H 0.062788 -0.030545 -0.150366 0.063083 0.060469 0.059805 0.048470 +H -0.109917 -0.027591 -0.121013 0.064547 0.060469 0.061282 0.048470 +H -0.024166 0.201606 -0.162213 0.056072 0.060469 0.028399 0.048470 +C -0.008507 0.154561 -0.065567 -0.205414 -0.222314 -0.101155 -0.174116 +H 0.087860 0.186787 -0.027204 0.093700 0.096908 0.065560 0.080676 +H -0.085622 0.189748 0.002345 0.093052 0.096908 0.064796 0.080676 +S 0.012398 -0.078225 0.080830 -0.353482 -0.354905 -0.355224 -0.359102 +H 0.002541 -0.202583 0.034584 0.186285 0.185818 0.187896 0.185777 diff --git a/QA/tests/esp_uhf/esp_uhf.nw b/QA/tests/esp_uhf/esp_uhf.nw new file mode 100644 index 0000000000..6b117d6340 --- /dev/null +++ b/QA/tests/esp_uhf/esp_uhf.nw @@ -0,0 +1,41 @@ +Start esp_uhf + +echo + +geometry units angstrom + C -0.13679785 -0.00481189 -0.80451624 + H 0.62578531 -0.32160812 -1.51482880 + H -1.10127411 -0.29207360 -1.22130351 + H -0.24376144 1.99990092 -1.63329973 + C -0.08716714 1.52944913 -0.66684011 + H 0.87650355 1.85170899 -0.28321287 + H -0.85831843 1.88131524 0.01227783 + S 0.12188493 -0.79841229 0.79712325 + H 0.02330765 -2.04199613 0.33466897 +end + +ecce_print ecce.out + +basis "ao basis" cartesian print + H library 6-31g* + C library 6-31g* + S library 6-31g* +end + +scf + uhf + nopen 0 +end + +driver +end + +task scf energy + +esp + restrain hyperbolic + constrain equal 2 3 4 + constrain equal 6 7 +end + +task esp diff --git a/QA/tests/esp_uhf/esp_uhf.out b/QA/tests/esp_uhf/esp_uhf.out new file mode 100644 index 0000000000..b7feeb4d8a --- /dev/null +++ b/QA/tests/esp_uhf/esp_uhf.out @@ -0,0 +1,1276 @@ + argument 1 = esp_uhf.nw + + + +============================== echo of input deck ============================== +Start ethanethiol_uhf + +echo + +geometry units angstrom + C -0.13679785 -0.00481189 -0.80451624 + H 0.62578531 -0.32160812 -1.51482880 + H -1.10127411 -0.29207360 -1.22130351 + H -0.24376144 1.99990092 -1.63329973 + C -0.08716714 1.52944913 -0.66684011 + H 0.87650355 1.85170899 -0.28321287 + H -0.85831843 1.88131524 0.01227783 + S 0.12188493 -0.79841229 0.79712325 + H 0.02330765 -2.04199613 0.33466897 +end + +ecce_print ecce.out + +basis "ao basis" cartesian print + H library 6-31g* + C library 6-31g* + S library 6-31g* +end + +scf + uhf + nopen 0 +end + +driver +end + +task scf energy + +esp + restrain hyperbolic + constrain equal 2 3 4 + constrain equal 6 7 +end + +task esp +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 4.1 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, + 1999, 2000, 2001, 2002 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = pecos + program = nwchem + date = Fri Feb 14 14:55:20 2003 + + compiled = Fri Feb 14 14:47:44 PST 2003 + source = /home/d3k958/nwchem + nwchem branch = Development + input = esp_uhf.nw + prefix = ethanethiol_uhf. + data base = ./ethanethiol_uhf.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 19660794 doubles = 150.0 Mbytes + stack = 6553587 doubles = 50.0 Mbytes + global = 26214404 doubles = 200.0 Mbytes (within heap+stack) + total = 26214381 doubles = 200.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /home/d3k958/scratch + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + CS symmetry detected + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.64216868 0.48506303 0.00000000 + 2 H 1.0000 1.28246145 0.58006499 0.87603704 + 3 H 1.0000 1.28246145 0.58006499 -0.87603704 + 4 H 1.0000 0.12969595 2.59564788 0.00000000 + 5 C 6.0000 -0.38149817 1.63722664 0.00000000 + 6 H 1.0000 -1.01630211 1.58970698 0.88002813 + 7 H 1.0000 -1.01630211 1.58970698 -0.88002813 + 8 S 16.0000 -0.19662108 -1.11443663 0.00000000 + 9 H 1.0000 0.91989958 -1.83794374 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + S 31.972070 + + + Effective nuclear repulsion energy (a.u.) 107.6002906789 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 7 + + Symmetry unique atoms + + 1 2 4 5 6 8 9 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.08924 + 2 Stretch 1 3 1.08924 + 3 Stretch 1 5 1.54122 + 4 Stretch 1 8 1.80609 + 5 Stretch 4 5 1.08623 + 6 Stretch 5 6 1.08613 + 7 Stretch 5 7 1.08613 + 8 Stretch 8 9 1.33044 + 9 Bend 1 5 4 110.30559 + 10 Bend 1 5 6 110.82334 + 11 Bend 1 5 7 110.82334 + 12 Bend 1 8 9 95.27044 + 13 Bend 2 1 3 107.07874 + 14 Bend 2 1 5 108.97969 + 15 Bend 2 1 8 110.50236 + 16 Bend 3 1 5 108.97969 + 17 Bend 3 1 8 110.50236 + 18 Bend 4 5 6 108.27993 + 19 Bend 4 5 7 108.27993 + 20 Bend 5 1 8 110.70690 + 21 Bend 6 5 7 108.23881 + 22 Torsion 2 1 5 4 58.26652 + 23 Torsion 2 1 5 6 -61.63738 + 24 Torsion 2 1 5 7 178.17042 + 25 Torsion 2 1 8 9 -59.16584 + 26 Torsion 3 1 5 4 -58.26652 + 27 Torsion 3 1 5 6 -178.17042 + 28 Torsion 3 1 5 7 61.63738 + 29 Torsion 3 1 8 9 59.16584 + 30 Torsion 4 5 1 8 180.00000 + 31 Torsion 5 1 8 9 180.00000 + 32 Torsion 6 5 1 8 60.09610 + 33 Torsion 7 5 1 8 -60.09610 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.05836 | 1.08924 + 3 H | 1 C | 2.05836 | 1.08924 + 5 C | 1 C | 2.91249 | 1.54123 + 5 C | 4 H | 2.05267 | 1.08623 + 6 H | 5 C | 2.05249 | 1.08613 + 7 H | 5 C | 2.05249 | 1.08613 + 8 S | 1 C | 3.41302 | 1.80609 + 9 H | 8 S | 2.51417 | 1.33044 + ------------------------------------------------------------------------------ + number of included internuclear distances: 8 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 107.08 + 2 H | 1 C | 5 C | 108.98 + 2 H | 1 C | 8 S | 110.50 + 3 H | 1 C | 5 C | 108.98 + 3 H | 1 C | 8 S | 110.50 + 5 C | 1 C | 8 S | 110.71 + 1 C | 5 C | 4 H | 110.31 + 1 C | 5 C | 6 H | 110.82 + 1 C | 5 C | 7 H | 110.82 + 4 H | 5 C | 6 H | 108.28 + 4 H | 5 C | 7 H | 108.28 + 6 H | 5 C | 7 H | 108.24 + 1 C | 8 S | 9 H | 95.27 + ------------------------------------------------------------------------------ + number of included internuclear angles: 13 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + S (Sulphur) + ----------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.19171000E+04 0.001869 + 1 S 3.30149000E+03 0.014230 + 1 S 7.54146000E+02 0.069696 + 1 S 2.12711000E+02 0.238487 + 1 S 6.79896000E+01 0.483307 + 1 S 2.30515000E+01 0.338074 + + 2 S 4.23735000E+02 -0.002377 + 2 S 1.00710000E+02 -0.031693 + 2 S 3.21599000E+01 -0.113317 + 2 S 1.18079000E+01 0.056090 + 2 S 4.63110000E+00 0.592255 + 2 S 1.87025000E+00 0.455006 + + 3 P 4.23735000E+02 0.004061 + 3 P 1.00710000E+02 0.030681 + 3 P 3.21599000E+01 0.130452 + 3 P 1.18079000E+01 0.327205 + 3 P 4.63110000E+00 0.452851 + 3 P 1.87025000E+00 0.256042 + + 4 S 2.61584000E+00 -0.250374 + 4 S 9.22167000E-01 0.066957 + 4 S 3.41287000E-01 1.054510 + + 5 P 2.61584000E+00 -0.014511 + 5 P 9.22167000E-01 0.310263 + 5 P 3.41287000E-01 0.754483 + + 6 S 1.17167000E-01 1.000000 + + 7 P 1.17167000E-01 1.000000 + + 8 D 6.50000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31g* 2 2 2s + C 6-31g* 6 15 3s2p1d + S 6-31g* 8 19 4s3p1d + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 61 + atoms = 9 + alpha electrons = 17 + beta electrons = 17 + charge = 0.00 + wavefunction = UHF + input vectors = atomic + output vectors = ./ethanethiol_uhf.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31g* 2 2 2s + C 6-31g* 6 15 3s2p1d + S 6-31g* 8 19 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + a' 44 + a" 17 + + + Forming initial guess at 1.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -475.76558448 + + Non-variational initial energy + ------------------------------ + + Total energy = -477.420798 + 1-e energy = -866.710232 + 2-e energy = 281.689143 + HOMO = -0.279370 + LUMO = 0.069197 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a' 7 a" 8 a' 9 a' 10 a' + 11 a' 12 a" 13 a' 14 a" 15 a' + 16 a' 17 a" 18 a' 19 a' 20 a' + 21 a' 22 a" 23 a' 24 a" 25 a' + 26 a' 27 a' + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a' 7 a" 8 a' 9 a' 10 a' + 11 a' 12 a" 13 a' 14 a" 15 a' + 16 a' 17 a" 18 a' 19 a' 20 a' + 21 a' 22 a" 23 a' 24 a" 25 a' + 26 a' 27 a' + + + Starting SCF solution at 6.8s + + + + ---------------------------------------------- + Quadratically convergent UHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 20 + Integral*density screening: 1.000E-07 + ---------------------------------------------- + + + Integral file = /home/d3k958/scratch/ethanethiol_uhf.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 38 Max. records in file = 214 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 8.785E+04 #integrals = 9.116E+05 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -476.6977389205 4.37E-01 7.03E-02 16.5 + 2 -476.7347514507 2.67E-02 6.06E-03 18.5 + 3 -476.7349086725 6.39E-04 1.04E-04 20.9 + 4 -476.7349087829 2.89E-06 4.22E-07 24.0 + + + Final UHF results + ------------------ + + Total SCF energy = -476.734908782923 + One electron energy = -869.242676299875 + Two electron energy = 284.907476838031 + Nuclear repulsion energy = 107.600290678921 + + Sz = 0.0000 + Sz(Sz+1) = 0.0000 + S^2 = 0.0000 + + Time for solution = 17.6s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a' 7 a" 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a" 15 a' + 16 a' 17 a" 18 a' 19 a' 20 a' + 21 a" 22 a' 23 a' 24 a" 25 a' + 26 a' 27 a' + + + Symmetry analysis of molecular orbitals - beta + ---------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a' 7 a" 8 a' 9 a' 10 a' + 11 a" 12 a' 13 a' 14 a" 15 a' + 16 a' 17 a" 18 a' 19 a' 20 a' + 21 a" 22 a' 23 a' 24 a" 25 a' + 26 a' 27 a' + + Final alpha eigenvalues + ----------------------- + + 1 + 1 -91.9359 + 2 -11.2616 + 3 -11.2272 + 4 -8.9484 + 5 -6.6315 + 6 -6.6299 + 7 -6.6276 + 8 -1.0721 + 9 -0.9478 + 10 -0.8193 + 11 -0.6293 + 12 -0.6189 + 13 -0.5404 + 14 -0.5157 + 15 -0.5012 + 16 -0.4537 + 17 -0.3536 + 18 0.1740 + 19 0.2360 + 20 0.2615 + 21 0.2906 + 22 0.2936 + 23 0.3253 + 24 0.3291 + 25 0.3701 + 26 0.5314 + 27 0.5472 + + Final beta eigenvalues + ---------------------- + + 1 + 1 -91.9359 + 2 -11.2616 + 3 -11.2272 + 4 -8.9484 + 5 -6.6315 + 6 -6.6299 + 7 -6.6276 + 8 -1.0721 + 9 -0.9478 + 10 -0.8193 + 11 -0.6293 + 12 -0.6189 + 13 -0.5404 + 14 -0.5157 + 15 -0.5012 + 16 -0.4537 + 17 -0.3536 + 18 0.1740 + 19 0.2360 + 20 0.2615 + 21 0.2906 + 22 0.2936 + 23 0.3253 + 24 0.3291 + 25 0.3701 + 26 0.5314 + 27 0.5472 + + UHF Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000E+00 E=-1.072121E+00 Symmetry=a' + MO Center= 2.2E-01, 3.8E-01, -3.5E-16, r^2= 1.8E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.317637 8 S s 2 0.265881 1 C s + 6 0.247721 1 C s 23 0.192902 5 C s + 27 0.168104 5 C s 42 -0.167651 8 S s + + Vector 9 Occ=1.000000E+00 E=-9.478336E-01 Symmetry=a' + MO Center= -1.0E-01, 2.5E-01, 4.5E-15, r^2= 3.2E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.449734 8 S s 27 -0.260127 5 C s + 23 -0.254885 5 C s 42 -0.230277 8 S s + 50 0.186893 8 S s + + Vector 10 Occ=1.000000E+00 E=-8.192682E-01 Symmetry=a' + MO Center= 3.1E-01, 4.6E-01, -2.0E-16, r^2= 3.0E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.302267 1 C s 46 -0.302097 8 S s + 2 0.241459 1 C s 27 -0.198309 5 C s + 50 -0.167666 8 S s 23 -0.160539 5 C s + + Vector 11 Occ=1.000000E+00 E=-6.293018E-01 Symmetry=a" + MO Center= 2.9E-01, 8.8E-01, -7.4E-16, r^2= 2.1E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.343489 1 C pz 26 0.269616 5 C pz + 9 0.177179 1 C pz 18 -0.167563 3 H s + 16 0.167563 2 H s + + Vector 12 Occ=1.000000E+00 E=-6.188503E-01 Symmetry=a' + MO Center= 1.7E-01, 5.0E-01, 1.0E-14, r^2= 3.3E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.286499 8 S py 25 -0.256681 5 C py + 3 -0.239880 1 C px 20 -0.183562 4 H s + 60 -0.163059 9 H s 47 -0.156764 8 S px + 61 -0.152252 9 H s + + Vector 13 Occ=1.000000E+00 E=-5.403502E-01 Symmetry=a' + MO Center= -1.7E-01, 9.6E-01, 7.7E-15, r^2= 2.8E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.372461 5 C px 47 -0.221627 8 S px + 3 -0.203185 1 C px 28 0.188989 5 C px + 46 0.159520 8 S s + + Vector 14 Occ=1.000000E+00 E=-5.156722E-01 Symmetry=a" + MO Center= -1.1E-01, 1.2E+00, -3.5E-14, r^2= 2.4E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.348589 5 C pz 5 -0.262027 1 C pz + 30 0.211294 5 C pz 39 -0.199059 7 H s + 37 0.199059 6 H s 40 -0.170913 7 H s + 38 0.170913 6 H s 9 -0.165585 1 C pz + + Vector 15 Occ=1.000000E+00 E=-5.012111E-01 Symmetry=a' + MO Center= 1.7E-01, 3.7E-01, 2.3E-14, r^2= 3.2E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.323806 5 C py 48 0.323392 8 S py + 4 -0.299583 1 C py 61 -0.207786 9 H s + 60 -0.181693 9 H s 8 -0.180376 1 C py + 29 0.178672 5 C py 20 0.157603 4 H s + + Vector 16 Occ=1.000000E+00 E=-4.536575E-01 Symmetry=a' + MO Center= -9.8E-02, -6.1E-01, -8.8E-15, r^2= 2.6E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.476161 8 S px 50 -0.296624 8 S s + 48 0.233539 8 S py 3 -0.226553 1 C px + 46 -0.215541 8 S s 51 0.183046 8 S px + 43 -0.182929 8 S px 4 -0.165846 1 C py + + Vector 17 Occ=1.000000E+00 E=-3.535637E-01 Symmetry=a" + MO Center= -1.0E-01, -9.9E-01, -1.6E-15, r^2= 1.9E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.672087 8 S pz 53 0.448905 8 S pz + 45 -0.251844 8 S pz + + Vector 18 Occ=0.000000E+00 E= 1.740072E-01 Symmetry=a' + MO Center= -1.5E-03, -6.8E-01, 6.0E-16, r^2= 4.2E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253932 1 C s 52 -1.034266 8 S py + 61 -0.986409 9 H s 27 0.546534 5 C s + 17 -0.384759 2 H s 19 -0.384759 3 H s + 21 -0.341495 4 H s 8 -0.316343 1 C py + 48 -0.307722 8 S py 51 0.277385 8 S px + + Vector 19 Occ=0.000000E+00 E= 2.359751E-01 Symmetry=a' + MO Center= 2.4E-01, -9.5E-01, 8.8E-18, r^2= 4.3E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.476684 9 H s 50 -1.472587 8 S s + 51 -1.252722 8 S px 6 1.214628 1 C s + 8 -0.679236 1 C py 21 0.429228 4 H s + 52 -0.349459 8 S py 47 -0.294694 8 S px + 40 -0.279176 7 H s 38 -0.279176 6 H s + + Vector 20 Occ=0.000000E+00 E= 2.614626E-01 Symmetry=a' + MO Center= 1.5E-01, 9.2E-01, -1.6E-15, r^2= 5.7E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.933986 5 C s 21 -1.028434 4 H s + 7 0.963446 1 C px 19 -0.855163 3 H s + 17 -0.855163 2 H s 38 -0.734519 6 H s + 40 -0.734519 7 H s 52 0.719578 8 S py + 6 0.489456 1 C s 61 0.366455 9 H s + + Vector 21 Occ=0.000000E+00 E= 2.906090E-01 Symmetry=a" + MO Center= 8.5E-01, 6.3E-01, 1.0E-15, r^2= 4.2E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.467215 3 H s 17 -1.467215 2 H s + 9 1.349686 1 C pz 38 -0.568245 6 H s + 40 0.568245 7 H s 53 -0.315874 8 S pz + 5 0.287114 1 C pz 30 0.283073 5 C pz + + Vector 22 Occ=0.000000E+00 E= 2.935514E-01 Symmetry=a' + MO Center= 1.2E-01, 1.0E+00, -3.5E-15, r^2= 5.3E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 2.114491 5 C s 6 -1.936747 1 C s + 17 1.074496 2 H s 19 1.074496 3 H s + 40 -1.048823 7 H s 38 -1.048823 6 H s + 8 -0.463953 1 C py 7 -0.358910 1 C px + 21 -0.268461 4 H s 29 -0.266196 5 C py + + Vector 23 Occ=0.000000E+00 E= 3.253316E-01 Symmetry=a' + MO Center= 1.4E-02, 1.9E+00, -9.0E-15, r^2= 4.6E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.936764 4 H s 28 -1.257062 5 C px + 29 -0.910505 5 C py 40 -0.766749 7 H s + 38 -0.766749 6 H s 8 0.685765 1 C py + 27 -0.536682 5 C s 61 -0.497749 9 H s + 51 0.464278 8 S px 6 0.460965 1 C s + + Vector 24 Occ=0.000000E+00 E= 3.290884E-01 Symmetry=a" + MO Center= -6.3E-01, 1.4E+00, 8.9E-15, r^2= 4.0E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.605249 5 C pz 38 -1.581669 6 H s + 40 1.581669 7 H s 9 -0.959733 1 C pz + 19 -0.722746 3 H s 17 0.722746 2 H s + 26 0.282979 5 C pz 53 0.156496 8 S pz + + Vector 25 Occ=0.000000E+00 E= 3.700659E-01 Symmetry=a' + MO Center= 5.1E-04, 8.8E-01, 4.7E-15, r^2= 3.7E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.392489 1 C s 29 1.388827 5 C py + 7 -1.322722 1 C px 8 1.204052 1 C py + 28 -1.138604 5 C px 27 -1.091996 5 C s + 21 -0.441398 4 H s 38 -0.316483 6 H s + 40 -0.316483 7 H s 17 0.310833 2 H s + + Vector 26 Occ=0.000000E+00 E= 5.314338E-01 Symmetry=a' + MO Center= 1.9E-01, -1.3E+00, -9.0E-16, r^2= 2.9E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.903287 8 S s 46 -1.311177 8 S s + 51 1.211309 8 S px 61 -0.870661 9 H s + 8 0.769853 1 C py 19 -0.465260 3 H s + 17 -0.465260 2 H s 48 0.462977 8 S py + 28 -0.367333 5 C px 7 0.277951 1 C px + + Vector 27 Occ=0.000000E+00 E= 5.472061E-01 Symmetry=a' + MO Center= -5.8E-01, -8.5E-01, 4.1E-15, r^2= 3.7E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.031714 8 S px 47 -1.019844 8 S px + 50 -0.755163 8 S s 46 0.536078 8 S s + 28 0.336807 5 C px 27 -0.311199 5 C s + 21 0.298376 4 H s 38 0.294347 6 H s + 40 0.294347 7 H s 52 -0.265111 8 S py + + + UHF Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000E+00 E=-1.072121E+00 Symmetry=a' + MO Center= 2.2E-01, 3.8E-01, -3.6E-16, r^2= 1.8E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.317637 8 S s 2 0.265881 1 C s + 6 0.247721 1 C s 23 0.192902 5 C s + 27 0.168104 5 C s 42 -0.167651 8 S s + + Vector 9 Occ=1.000000E+00 E=-9.478336E-01 Symmetry=a' + MO Center= -1.0E-01, 2.5E-01, 4.5E-15, r^2= 3.2E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.449734 8 S s 27 -0.260127 5 C s + 23 -0.254885 5 C s 42 -0.230277 8 S s + 50 0.186893 8 S s + + Vector 10 Occ=1.000000E+00 E=-8.192682E-01 Symmetry=a' + MO Center= 3.1E-01, 4.6E-01, -2.1E-16, r^2= 3.0E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.302267 1 C s 46 -0.302097 8 S s + 2 0.241459 1 C s 27 -0.198309 5 C s + 50 -0.167666 8 S s 23 -0.160539 5 C s + + Vector 11 Occ=1.000000E+00 E=-6.293018E-01 Symmetry=a" + MO Center= 2.9E-01, 8.8E-01, -7.8E-16, r^2= 2.1E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.343489 1 C pz 26 0.269616 5 C pz + 9 0.177179 1 C pz 18 -0.167563 3 H s + 16 0.167563 2 H s + + Vector 12 Occ=1.000000E+00 E=-6.188503E-01 Symmetry=a' + MO Center= 1.7E-01, 5.0E-01, 1.0E-14, r^2= 3.3E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.286499 8 S py 25 -0.256681 5 C py + 3 -0.239880 1 C px 20 -0.183562 4 H s + 60 -0.163059 9 H s 47 -0.156764 8 S px + 61 -0.152252 9 H s + + Vector 13 Occ=1.000000E+00 E=-5.403502E-01 Symmetry=a' + MO Center= -1.7E-01, 9.6E-01, 7.7E-15, r^2= 2.8E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.372461 5 C px 47 -0.221627 8 S px + 3 -0.203185 1 C px 28 0.188989 5 C px + 46 0.159520 8 S s + + Vector 14 Occ=1.000000E+00 E=-5.156722E-01 Symmetry=a" + MO Center= -1.1E-01, 1.2E+00, -3.5E-14, r^2= 2.4E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.348589 5 C pz 5 -0.262027 1 C pz + 30 0.211294 5 C pz 39 -0.199059 7 H s + 37 0.199059 6 H s 40 -0.170913 7 H s + 38 0.170913 6 H s 9 -0.165585 1 C pz + + Vector 15 Occ=1.000000E+00 E=-5.012111E-01 Symmetry=a' + MO Center= 1.7E-01, 3.7E-01, 2.3E-14, r^2= 3.2E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.323806 5 C py 48 0.323392 8 S py + 4 -0.299583 1 C py 61 -0.207786 9 H s + 60 -0.181693 9 H s 8 -0.180376 1 C py + 29 0.178672 5 C py 20 0.157603 4 H s + + Vector 16 Occ=1.000000E+00 E=-4.536575E-01 Symmetry=a' + MO Center= -9.8E-02, -6.1E-01, -8.8E-15, r^2= 2.6E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.476161 8 S px 50 -0.296624 8 S s + 48 0.233539 8 S py 3 -0.226553 1 C px + 46 -0.215541 8 S s 51 0.183046 8 S px + 43 -0.182929 8 S px 4 -0.165846 1 C py + + Vector 17 Occ=1.000000E+00 E=-3.535637E-01 Symmetry=a" + MO Center= -1.0E-01, -9.9E-01, -1.6E-15, r^2= 1.9E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.672087 8 S pz 53 0.448905 8 S pz + 45 -0.251844 8 S pz + + Vector 18 Occ=0.000000E+00 E= 1.740072E-01 Symmetry=a' + MO Center= -1.5E-03, -6.8E-01, 5.9E-16, r^2= 4.2E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253932 1 C s 52 -1.034266 8 S py + 61 -0.986409 9 H s 27 0.546534 5 C s + 17 -0.384759 2 H s 19 -0.384759 3 H s + 21 -0.341495 4 H s 8 -0.316343 1 C py + 48 -0.307722 8 S py 51 0.277385 8 S px + + Vector 19 Occ=0.000000E+00 E= 2.359751E-01 Symmetry=a' + MO Center= 2.4E-01, -9.5E-01, 1.6E-17, r^2= 4.3E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.476684 9 H s 50 -1.472587 8 S s + 51 -1.252722 8 S px 6 1.214628 1 C s + 8 -0.679236 1 C py 21 0.429228 4 H s + 52 -0.349459 8 S py 47 -0.294694 8 S px + 40 -0.279176 7 H s 38 -0.279176 6 H s + + Vector 20 Occ=0.000000E+00 E= 2.614626E-01 Symmetry=a' + MO Center= 1.5E-01, 9.2E-01, -1.7E-15, r^2= 5.7E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.933986 5 C s 21 -1.028434 4 H s + 7 0.963446 1 C px 19 -0.855163 3 H s + 17 -0.855163 2 H s 38 -0.734519 6 H s + 40 -0.734519 7 H s 52 0.719578 8 S py + 6 0.489456 1 C s 61 0.366455 9 H s + + Vector 21 Occ=0.000000E+00 E= 2.906090E-01 Symmetry=a" + MO Center= 8.5E-01, 6.3E-01, 4.1E-16, r^2= 4.2E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.467215 3 H s 17 -1.467215 2 H s + 9 1.349686 1 C pz 38 -0.568245 6 H s + 40 0.568245 7 H s 53 -0.315874 8 S pz + 5 0.287114 1 C pz 30 0.283073 5 C pz + + Vector 22 Occ=0.000000E+00 E= 2.935514E-01 Symmetry=a' + MO Center= 1.2E-01, 1.0E+00, -3.8E-15, r^2= 5.3E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 2.114491 5 C s 6 -1.936747 1 C s + 17 1.074496 2 H s 19 1.074496 3 H s + 40 -1.048823 7 H s 38 -1.048823 6 H s + 8 -0.463953 1 C py 7 -0.358910 1 C px + 21 -0.268461 4 H s 29 -0.266196 5 C py + + Vector 23 Occ=0.000000E+00 E= 3.253316E-01 Symmetry=a' + MO Center= 1.4E-02, 1.9E+00, -9.0E-15, r^2= 4.6E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.936764 4 H s 28 -1.257062 5 C px + 29 -0.910505 5 C py 40 -0.766749 7 H s + 38 -0.766749 6 H s 8 0.685765 1 C py + 27 -0.536682 5 C s 61 -0.497749 9 H s + 51 0.464278 8 S px 6 0.460965 1 C s + + Vector 24 Occ=0.000000E+00 E= 3.290884E-01 Symmetry=a" + MO Center= -6.3E-01, 1.4E+00, 9.2E-15, r^2= 4.0E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.605249 5 C pz 38 -1.581669 6 H s + 40 1.581669 7 H s 9 -0.959733 1 C pz + 19 -0.722746 3 H s 17 0.722746 2 H s + 26 0.282979 5 C pz 53 0.156496 8 S pz + + Vector 25 Occ=0.000000E+00 E= 3.700659E-01 Symmetry=a' + MO Center= 5.1E-04, 8.8E-01, 4.6E-15, r^2= 3.7E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.392489 1 C s 29 1.388827 5 C py + 7 -1.322722 1 C px 8 1.204052 1 C py + 28 -1.138604 5 C px 27 -1.091996 5 C s + 21 -0.441398 4 H s 38 -0.316483 6 H s + 40 -0.316483 7 H s 17 0.310833 2 H s + + Vector 26 Occ=0.000000E+00 E= 5.314338E-01 Symmetry=a' + MO Center= 1.9E-01, -1.3E+00, -9.0E-16, r^2= 2.9E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.903287 8 S s 46 -1.311177 8 S s + 51 1.211309 8 S px 61 -0.870661 9 H s + 8 0.769853 1 C py 19 -0.465260 3 H s + 17 -0.465260 2 H s 48 0.462977 8 S py + 28 -0.367333 5 C px 7 0.277951 1 C px + + Vector 27 Occ=0.000000E+00 E= 5.472061E-01 Symmetry=a' + MO Center= -5.8E-01, -8.5E-01, 4.1E-15, r^2= 3.7E+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.031714 8 S px 47 -1.019844 8 S px + 50 -0.755163 8 S s 46 0.536078 8 S s + 28 0.336807 5 C px 27 -0.311199 5 C s + 21 0.298376 4 H s 38 0.294347 6 H s + 40 0.294347 7 H s 52 -0.265111 8 S py + + + center of mass + -------------- + x = -0.04765659 y = -0.15314993 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 333.412904731359 0.000000377313 0.000000000000 + 0.000000377313 61.659458383987 0.000000000000 + 0.000000000000 0.000000000000 372.875260092328 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.46 2.00 0.63 2.00 0.67 1.07 0.08 + 2 H 1 0.81 0.53 0.28 + 3 H 1 0.81 0.53 0.28 + 4 H 1 0.83 0.52 0.30 + 5 C 6 6.50 2.00 0.63 2.06 0.66 1.08 0.08 + 6 H 1 0.82 0.52 0.30 + 7 H 1 0.82 0.52 0.30 + 8 S 16 16.05 2.00 2.00 5.98 1.26 2.99 0.57 1.15 0.11 + 9 H 1 0.91 0.51 0.41 + + Mulliken analysis of the alpha density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 3.23 1.00 0.31 1.00 0.34 0.54 0.04 + 2 H 1 0.40 0.26 0.14 + 3 H 1 0.40 0.26 0.14 + 4 H 1 0.41 0.26 0.15 + 5 C 6 3.25 1.00 0.31 1.03 0.33 0.54 0.04 + 6 H 1 0.41 0.26 0.15 + 7 H 1 0.41 0.26 0.15 + 8 S 16 8.03 1.00 1.00 2.99 0.63 1.50 0.28 0.58 0.06 + 9 H 1 0.46 0.25 0.20 + + Mulliken analysis of the beta density + ------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 3.23 1.00 0.31 1.00 0.34 0.54 0.04 + 2 H 1 0.40 0.26 0.14 + 3 H 1 0.40 0.26 0.14 + 4 H 1 0.41 0.26 0.15 + 5 C 6 3.25 1.00 0.31 1.03 0.33 0.54 0.04 + 6 H 1 0.41 0.26 0.15 + 7 H 1 0.41 0.26 0.15 + 8 S 16 8.03 1.00 1.00 2.99 0.63 1.50 0.28 0.58 0.06 + 9 H 1 0.46 0.25 0.20 + + Mulliken analysis of the spin density + ------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 H 1 0.00 0.00 0.00 + 3 H 1 0.00 0.00 0.00 + 4 H 1 0.00 0.00 0.00 + 5 C 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 6 H 1 0.00 0.00 0.00 + 7 H 1 0.00 0.00 0.00 + 8 S 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 9 H 1 0.00 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -17.000000 -17.000000 34.000000 + + 1 1 0 0 0.565400 0.282700 0.282700 0.000000 + 1 0 1 0 0.414333 0.207166 0.207166 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -20.117201 -28.242955 -28.242955 36.368709 + 2 1 1 0 -1.333792 1.958183 1.958183 -5.250158 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -19.833979 -104.923369 -104.923369 190.012760 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -21.776802 -16.394591 -16.394591 11.012380 + + + Parallel integral file used 21 records with 0 large values + + + Task times cpu: 23.9s wall: 25.2s + + + NWChem Input Module + ------------------- + + + + + NWChem Electrostatic Potential Fit Module + ----------------------------------------- + + + Atom parameters + + Number of atoms is 9 + Number of basis functions is 61 + + + Grid parameters + + Maximum number of grid points is 2339 + Number of grid points is 2338 + Grid range 0.300000 nm + Grid spacing 0.050000 nm + Probe radius 0.070000 nm + Atom radius factor 1.000000 + + + Constraint parameters + + Constraint charge 0.000000 on atoms -2 3 + Constraint charge 0.000000 on atoms -2 4 + Constraint charge 0.000000 on atoms -6 7 + + + Restraint parameters + + Hyperbolic restraint to zero charge + with scaling 0.001000 + tightness 0.100000 + maximum iterations 25 + tolerance 0.000100 + + + Atomic radii + + 1 0.100000 + 6 0.147000 + 16 0.174000 + MAXERR 4.39055924E-10 + MAXRELERR 4.18802852E-09 + + Recovering from shell 0 + +02/14/03 14:55:49 er shell 1 of 32 +02/14/03 14:55:49 er shell 2 of 32 +02/14/03 14:55:49 er shell 3 of 32 +02/14/03 14:55:49 er shell 4 of 32 +02/14/03 14:55:49 er shell 5 of 32 +02/14/03 14:55:49 er shell 6 of 32 +02/14/03 14:55:49 er shell 7 of 32 +02/14/03 14:55:49 er shell 8 of 32 +02/14/03 14:55:49 er shell 9 of 32 +02/14/03 14:55:49 er shell 10 of 32 +02/14/03 14:55:49 er shell 11 of 32 +02/14/03 14:55:49 er shell 12 of 32 +02/14/03 14:55:49 er shell 13 of 32 +02/14/03 14:55:49 er shell 14 of 32 +02/14/03 14:55:49 er shell 15 of 32 +02/14/03 14:55:49 er shell 16 of 32 +02/14/03 14:55:49 er shell 17 of 32 +02/14/03 14:55:50 er shell 18 of 32 +02/14/03 14:55:50 er shell 19 of 32 +02/14/03 14:55:50 er shell 20 of 32 +02/14/03 14:55:50 er shell 21 of 32 +02/14/03 14:55:50 er shell 22 of 32 +02/14/03 14:55:50 er shell 23 of 32 +02/14/03 14:55:50 er shell 24 of 32 +02/14/03 14:55:50 er shell 25 of 32 +02/14/03 14:55:50 er shell 26 of 32 +02/14/03 14:55:50 er shell 27 of 32 +02/14/03 14:55:50 er shell 28 of 32 +02/14/03 14:55:50 er shell 29 of 32 +02/14/03 14:55:50 er shell 30 of 32 +02/14/03 14:55:51 er shell 31 of 32 +02/14/03 14:55:51 er shell 32 of 32 + + Recovery file deleted + + Atom Coordinates Charge + + ESP ESP RESP RESP + constr constr + + 1 C 0.064217 0.048506 0.000000 0.267638 0.252124 0.253962 0.246178 + 2 H 0.128246 0.058006 0.087604 -0.041448 -0.034501 -0.037240 -0.032237 + 3 H 0.128246 0.058006 -0.087604 -0.035625 -0.034501 -0.031439 -0.032237 + 4 H 0.012970 0.259565 0.000000 -0.029167 -0.034501 -0.029553 -0.032237 + 5 C -0.038150 0.163723 0.000000 0.031671 0.050088 0.035171 0.044064 + 6 H -0.101630 0.158971 0.088003 0.012982 0.010532 0.012702 0.012285 + 7 H -0.101630 0.158971 -0.088003 0.015580 0.010532 0.015360 0.012285 + 8 S -0.019662 -0.111444 0.000000 -0.416104 -0.414606 -0.412619 -0.411915 + 9 H 0.091990 -0.183794 0.000000 0.194474 0.194833 0.193657 0.193813 + ------------------------------------------------ + 0.000000 0.000000 0.000000 0.000000 + + Dipole moment 0.678289 0.677767 0.677547 0.677310 + + Quadrupole moment Qxx -1.088029 -1.061286 -1.077189 -1.060552 + Qyy 2.519947 2.482588 2.516878 2.492846 + Qzz -1.431918 -1.421301 -1.439689 -1.432294 + + RMS deviation kJ/mol 0.354982 0.355274 0.355014 0.355298 + + RMS deviation % 140.321224 154.578935 137.661539 152.262719 + + Task times cpu: 4.7s wall: 4.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 585 585 2.04e+04 8793 1.23e+04 100 0 0 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 2.18e+07 9.56e+06 9.47e+06 5.98e+05 0.00e+00 0.00e+00 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 703984 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 40 19 + current total bytes 0 0 + maximum total bytes 20651684 188598108 + maximum total K-bytes 20652 188599 + maximum total M-bytes 21 189 + + + + ACKNOWLEDGEMENT + --------------- + + Please use the following acknowledgement where appropriate + for results obtained with NWChem: + + High Performance Computational Chemistry Group, "NWChem, A + Computational Chemistry Package for Parallel Computers, + Version 4.1" (2002), Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + CITATION + -------- + + Please use the following citation when publishing results + obtained with NWChem: + + R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, + E. J. Bylaska, G. I. Fann, T. L. Windus, E. Apra, W. de Jong, + S. Hirata, M. T. Hackler, J. Anchell, D. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, + H. Fruchtl, E. Glendening, M. Gutowski, K. Hirao, A. Hess, + J. Jaffe, B. Johnson, J. Ju, R. Kendall, R. Kobayashi, R. Kutteh, + Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, + J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, + G. Thomas, J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, + "NWChem, A Computational Chemistry Package for Parallel Computers, + Version 4.1" (2002), + Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + + Total times cpu: 29.4s wall: 31.1s diff --git a/QA/tests/esp_uhf/esp_uhf.q b/QA/tests/esp_uhf/esp_uhf.q new file mode 100644 index 0000000000..57c03953b2 --- /dev/null +++ b/QA/tests/esp_uhf/esp_uhf.q @@ -0,0 +1,10 @@ + 9 4 +C 0.064217 0.048506 0.000000 0.267638 0.252124 0.253962 0.246178 +H 0.128246 0.058006 0.087604 -0.041448 -0.034501 -0.037240 -0.032237 +H 0.128246 0.058006 -0.087604 -0.035625 -0.034501 -0.031439 -0.032237 +H 0.012970 0.259565 0.000000 -0.029167 -0.034501 -0.029553 -0.032237 +C -0.038150 0.163723 0.000000 0.031671 0.050088 0.035171 0.044064 +H -0.101630 0.158971 0.088003 0.012982 0.010532 0.012702 0.012285 +H -0.101630 0.158971 -0.088003 0.015580 0.010532 0.015360 0.012285 +S -0.019662 -0.111444 0.000000 -0.416104 -0.414606 -0.412619 -0.411915 +H 0.091990 -0.183794 0.000000 0.194474 0.194833 0.193657 0.193813