From 5b5f3429d7ade833a4e7daa3faf7e8ff03f4c7ca Mon Sep 17 00:00:00 2001 From: "Apra, Edoardo" Date: Thu, 20 Jul 2023 10:33:41 -0700 Subject: [PATCH] update after commit aec40a5d35325e7b88cbe6a76221da93fb9af983 to use only i + warning:::::::::::::: from_environment + NWCHEM_BASIS_LIBRARY set to: but file does not exist ! - using compiled in library + using .nwchemrc or compiled library Basis "ao basis" -> "" (spherical) ----- n (Nitrogen) @@ -370,7 +370,7 @@ task dft property Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 50 number of shells: 24 Convergence on energy requested: 1.00D-07 @@ -411,7 +411,7 @@ task dft property Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -443,34 +443,34 @@ task dft property Quadratically convergent ROKS Convergence threshold : 5.000E-04 - Maximum no. of iterations : 30 + Maximum no. of iterations : 50 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- - Grid_pts file = ./prop_nh3_dat.gridpts.0 + Grid_pts file = /big_scratch/prop_nh3_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 506625431 + Max. records in memory = 2 Max. recs in file = 9649999 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -56.5452768644 6.62D-01 2.10D-01 0.9 - 2 -56.5670859708 2.62D-01 1.00D-01 2.1 - 3 -56.5704401470 5.36D-02 1.79D-02 3.2 - 4 -56.5705956185 5.21D-04 1.67D-04 5.8 - 5 -56.5705956434 3.17D-05 1.00D-05 7.9 + 1 -56.5452768644 6.62D-01 2.10D-01 2.3 + 2 -56.5670859708 2.62D-01 1.00D-01 2.6 + 3 -56.5704401470 5.36D-02 1.79D-02 3.0 + 4 -56.5705956185 5.21D-04 1.67D-04 3.8 + 5 -56.5705956434 3.17D-05 1.00D-05 4.3 Total DFT energy = -56.570595643397 One electron energy = -99.318933412703 Coulomb energy = 37.429576508266 - Exchange-Corr. energy = -6.477888277068 + Exchange-Corr. energy = -6.477888277069 Nuclear repulsion energy = 11.796649538108 Numeric. integr. density = 10.000000289760 - Total iterative time = 7.8s + Total iterative time = 2.2s @@ -495,17 +495,17 @@ task dft property MO Center= 1.3D-01, 1.3D-01, -6.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.398434 2 H s 5 0.336056 1 N px - 6 0.336046 1 N py 25 0.266090 2 H s - 33 -0.199222 3 H s 42 -0.199212 4 H s + 24 0.398434 2 H s 5 0.336052 1 N px + 6 0.336050 1 N py 25 0.266090 2 H s + 33 -0.199218 3 H s 42 -0.199216 4 H s Vector 4 Occ=2.000000D+00 E=-4.609961D-01 MO Center= -1.3D-01, -1.3D-01, -6.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.345051 3 H s 42 0.345057 4 H s - 5 0.336046 1 N px 6 -0.336056 1 N py - 34 -0.230438 3 H s 43 0.230442 4 H s + 33 -0.345054 3 H s 42 0.345055 4 H s + 5 0.336050 1 N px 6 -0.336052 1 N py + 34 -0.230440 3 H s 43 0.230441 4 H s Vector 5 Occ=2.000000D+00 E=-2.785316D-01 MO Center= 9.1D-09, 9.1D-09, 2.5D-01, r^2= 1.0D+00 @@ -527,18 +527,18 @@ task dft property MO Center= -5.1D-01, -5.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.670283 3 H s 44 -2.670187 4 H s - 11 0.463588 1 N px 12 -0.463559 1 N py - 34 0.281174 3 H s 43 -0.281163 4 H s + 35 2.670235 3 H s 44 -2.670235 4 H s + 11 0.463573 1 N px 12 -0.463573 1 N py + 34 0.281169 3 H s 43 -0.281168 4 H s Vector 8 Occ=0.000000D+00 E= 2.625887D-02 MO Center= 5.1D-01, 5.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.083324 2 H s 35 -1.541578 3 H s - 44 -1.541745 4 H s 11 -0.463560 1 N px - 12 -0.463589 1 N py 25 0.324669 2 H s - 34 -0.162325 3 H s 43 -0.162342 4 H s + 26 3.083324 2 H s 35 -1.541661 3 H s + 44 -1.541662 4 H s 11 -0.463575 1 N px + 12 -0.463575 1 N py 25 0.324669 2 H s + 34 -0.162333 3 H s 43 -0.162333 4 H s Vector 9 Occ=0.000000D+00 E= 8.636637D-02 MO Center= -2.7D-07, -2.7D-07, 6.2D-01, r^2= 9.5D+00 @@ -551,7 +551,7 @@ task dft property 3 0.329116 1 N s 7 0.240271 1 N pz Vector 10 Occ=0.000000D+00 E= 1.162640D-01 - MO Center= -4.6D-06, -4.6D-06, -4.0D-01, r^2= 1.1D+01 + MO Center= -4.7D-06, -4.7D-06, -4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.968488 1 N s 26 -0.814503 2 H s @@ -565,40 +565,40 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.286419 2 H s 25 2.179112 2 H s - 11 -2.020902 1 N px 12 -2.020690 1 N py - 35 -1.643355 3 H s 44 -1.643056 4 H s - 34 -1.089655 3 H s 43 -1.089456 4 H s - 8 -0.263358 1 N px 9 -0.263330 1 N py + 11 -2.020796 1 N px 12 -2.020796 1 N py + 35 -1.643205 3 H s 44 -1.643205 4 H s + 34 -1.089556 3 H s 43 -1.089556 4 H s + 8 -0.263344 1 N px 9 -0.263344 1 N py Vector 12 Occ=0.000000D+00 E= 1.388520D-01 MO Center= 2.2D-01, 2.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.846030 3 H s 44 -2.846203 4 H s - 11 2.020688 1 N px 12 -2.020900 1 N py - 34 1.887108 3 H s 43 -1.887223 4 H s - 8 0.263330 1 N px 9 -0.263358 1 N py - 39 0.199548 3 H px 49 -0.199562 4 H py + 35 2.846116 3 H s 44 -2.846116 4 H s + 11 2.020794 1 N px 12 -2.020794 1 N py + 34 1.887166 3 H s 43 -1.887166 4 H s + 8 0.263344 1 N px 9 -0.263344 1 N py + 39 0.199555 3 H px 49 -0.199555 4 H py Vector 13 Occ=0.000000D+00 E= 1.612766D-01 MO Center= -4.7D-01, -4.7D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.043089 3 H s 44 -2.039851 4 H s - 11 0.647893 1 N px 12 -0.646115 1 N py - 39 0.511336 3 H px 49 -0.510717 4 H py - 41 0.300760 3 H pz 50 -0.300283 4 H pz - 5 -0.253743 1 N px 6 0.253047 1 N py + 35 2.041474 3 H s 44 -2.041471 4 H s + 11 0.647005 1 N px 12 -0.647004 1 N py + 39 0.511027 3 H px 49 -0.511027 4 H py + 41 0.300522 3 H pz 50 -0.300521 4 H pz + 5 -0.253395 1 N px 6 0.253395 1 N py Vector 14 Occ=0.000000D+00 E= 1.612766D-01 MO Center= 4.7D-01, 4.7D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.357281 2 H s 35 -1.175837 3 H s - 44 -1.181445 4 H s 11 -0.646112 1 N px - 12 -0.647889 1 N py 30 -0.406584 2 H px - 31 -0.406129 2 H py 32 0.347012 2 H pz - 40 0.270215 3 H py 48 0.270258 4 H px + 26 2.357284 2 H s 35 -1.178640 3 H s + 44 -1.178645 4 H s 11 -0.647001 1 N px + 12 -0.647002 1 N py 30 -0.406357 2 H px + 31 -0.406356 2 H py 32 0.347012 2 H pz + 40 0.270237 3 H py 48 0.270237 4 H px Vector 15 Occ=0.000000D+00 E= 2.273280D-01 MO Center= 1.3D-06, 1.3D-06, -1.3D-01, r^2= 5.2D+00 @@ -614,21 +614,21 @@ task dft property MO Center= 6.9D-02, 6.9D-02, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.860028 2 H pz 40 -0.730815 3 H py - 48 -0.730822 4 H px 11 0.565579 1 N px - 12 0.565570 1 N py 25 0.464533 2 H s - 26 -0.450947 2 H s 41 -0.430022 3 H pz - 50 -0.430010 4 H pz 39 -0.300298 3 H px + 32 0.860028 2 H pz 40 -0.730818 3 H py + 48 -0.730818 4 H px 11 0.565575 1 N px + 12 0.565575 1 N py 25 0.464533 2 H s + 26 -0.450947 2 H s 41 -0.430016 3 H pz + 50 -0.430016 4 H pz 39 -0.300297 3 H px Vector 17 Occ=0.000000D+00 E= 2.331870D-01 MO Center= -6.9D-02, -6.9D-02, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.744804 3 H pz 50 -0.744810 4 H pz - 30 0.639838 2 H px 31 -0.639840 2 H py - 11 -0.565572 1 N px 12 0.565580 1 N py - 40 -0.482263 3 H py 48 0.482252 4 H px - 34 0.402302 3 H s 43 -0.402305 4 H s + 41 0.744807 3 H pz 50 -0.744807 4 H pz + 30 0.639839 2 H px 31 -0.639839 2 H py + 11 -0.565576 1 N px 12 0.565576 1 N py + 40 -0.482258 3 H py 48 0.482258 4 H px + 34 0.402304 3 H s 43 -0.402304 4 H s Vector 18 Occ=0.000000D+00 E= 3.477544D-01 MO Center= 3.8D-07, 3.8D-07, -1.3D-01, r^2= 6.7D+00 @@ -652,21 +652,21 @@ task dft property MO Center= -1.8D-02, -1.8D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.051591 1 N px 12 2.051323 1 N py + 11 2.051457 1 N px 12 2.051457 1 N py 26 -2.054576 2 H s 32 -1.215123 2 H pz - 35 1.027403 3 H s 44 1.027171 4 H s - 25 -0.930864 2 H s 40 -0.917114 3 H py - 48 -0.917222 4 H px 39 -0.763549 3 H px + 35 1.027287 3 H s 44 1.027287 4 H s + 25 -0.930864 2 H s 40 -0.917168 3 H py + 48 -0.917168 4 H px 39 -0.763505 3 H px Vector 21 Occ=0.000000D+00 E= 4.237060D-01 MO Center= 1.8D-02, 1.8D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.051325 1 N px 12 -2.051592 1 N py - 35 1.779250 3 H s 44 -1.779384 4 H s - 41 1.052291 3 H pz 50 -1.052370 4 H pz - 30 -0.884648 2 H px 31 0.884740 2 H py - 40 0.828510 3 H py 48 -0.828390 4 H px + 11 2.051459 1 N px 12 -2.051459 1 N py + 35 1.779317 3 H s 44 -1.779317 4 H s + 41 1.052330 3 H pz 50 -1.052330 4 H pz + 30 -0.884694 2 H px 31 0.884694 2 H py + 40 0.828450 3 H py 48 -0.828450 4 H px Vector 22 Occ=0.000000D+00 E= 4.837829D-01 MO Center= 8.5D-07, 8.5D-07, -3.3D-01, r^2= 5.8D+00 @@ -682,41 +682,41 @@ task dft property MO Center= 4.3D-01, 4.3D-01, -3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.895109 2 H s 34 -3.447612 3 H s - 43 -3.447497 4 H s 30 -2.744337 2 H px - 31 -2.744330 2 H py 39 -1.988069 3 H px - 49 -1.988008 4 H py 8 -1.374019 1 N px - 9 -1.373993 1 N py 26 1.184368 2 H s + 25 6.895109 2 H s 34 -3.447563 3 H s + 43 -3.447546 4 H s 30 -2.744334 2 H px + 31 -2.744333 2 H py 39 -1.988043 3 H px + 49 -1.988034 4 H py 8 -1.374008 1 N px + 9 -1.374004 1 N py 26 1.184368 2 H s Vector 24 Occ=0.000000D+00 E= 5.179393D-01 MO Center= -4.3D-01, -4.3D-01, -3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 5.971282 3 H s 43 -5.971349 4 H s - 39 3.180953 3 H px 49 -3.180991 4 H py - 8 1.373989 1 N px 9 -1.374015 1 N py - 40 -1.114739 3 H py 48 1.114741 4 H px - 35 1.025685 3 H s 44 -1.025697 4 H s + 34 5.971310 3 H s 43 -5.971320 4 H s + 39 3.180969 3 H px 49 -3.180975 4 H py + 8 1.374000 1 N px 9 -1.374004 1 N py + 40 -1.114740 3 H py 48 1.114740 4 H px + 35 1.025690 3 H s 44 -1.025692 4 H s Vector 25 Occ=0.000000D+00 E= 5.396777D-01 MO Center= 3.8D-05, 3.8D-05, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 8.290332 2 H s 34 -4.145190 3 H s - 43 -4.145139 4 H s 30 -2.245209 2 H px - 31 -2.245204 2 H py 39 -1.780408 3 H px - 49 -1.780389 4 H py 8 -1.158291 1 N px - 9 -1.158282 1 N py 11 -0.864951 1 N px + 25 8.290332 2 H s 34 -4.145168 3 H s + 43 -4.145161 4 H s 30 -2.245207 2 H px + 31 -2.245206 2 H py 39 -1.780400 3 H px + 49 -1.780397 4 H py 8 -1.158287 1 N px + 9 -1.158286 1 N py 11 -0.864949 1 N px Vector 26 Occ=0.000000D+00 E= 5.396779D-01 MO Center= -3.8D-05, -3.8D-05, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 7.179641 3 H s 43 -7.179671 4 H s - 39 2.513568 3 H px 49 -2.513581 4 H py - 40 -1.243691 3 H py 48 1.243687 4 H px - 8 1.158286 1 N px 9 -1.158295 1 N py - 11 0.864945 1 N px 12 -0.864952 1 N py + 34 7.179654 3 H s 43 -7.179658 4 H s + 39 2.513574 3 H px 49 -2.513575 4 H py + 40 -1.243689 3 H py 48 1.243689 4 H px + 8 1.158290 1 N px 9 -1.158291 1 N py + 11 0.864948 1 N px 12 -0.864949 1 N py Vector 27 Occ=0.000000D+00 E= 6.796088D-01 MO Center= 2.7D-07, 2.7D-07, 3.1D-01, r^2= 3.5D+00 @@ -733,20 +733,20 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.341542 2 H s 19 -1.212143 1 N d -2 - 34 -1.170776 3 H s 43 -1.170765 4 H s - 32 0.996032 2 H pz 40 -0.911085 3 H py - 48 -0.911089 4 H px 20 -0.849321 1 N d -1 - 22 0.849325 1 N d 1 39 -0.731646 3 H px + 34 -1.170771 3 H s 43 -1.170770 4 H s + 32 0.996032 2 H pz 40 -0.911087 3 H py + 48 -0.911087 4 H px 20 -0.849323 1 N d -1 + 22 0.849323 1 N d 1 39 -0.731644 3 H px Vector 29 Occ=0.000000D+00 E= 7.494593D-01 MO Center= -9.7D-03, -9.7D-03, 7.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.027831 3 H s 43 -2.027837 4 H s - 23 -1.212143 1 N d 2 30 0.873165 2 H px - 31 -0.873168 2 H py 41 0.862588 3 H pz - 50 -0.862590 4 H pz 20 -0.849325 1 N d -1 - 22 -0.849320 1 N d 1 40 -0.807488 3 H py + 34 2.027834 3 H s 43 -2.027834 4 H s + 23 -1.212143 1 N d 2 30 0.873166 2 H px + 31 -0.873166 2 H py 41 0.862589 3 H pz + 50 -0.862589 4 H pz 20 -0.849323 1 N d -1 + 22 -0.849322 1 N d 1 40 -0.807486 3 H py Vector 30 Occ=0.000000D+00 E= 8.960980D-01 MO Center= 1.5D-07, 1.5D-07, -1.8D-01, r^2= 2.9D+00 @@ -762,21 +762,21 @@ task dft property MO Center= -3.7D-02, -3.7D-02, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.433300 2 H s 34 -2.216662 3 H s - 43 -2.216640 4 H s 8 -1.640531 1 N px - 9 -1.640521 1 N py 30 -1.105622 2 H px - 31 -1.105623 2 H py 32 0.841944 2 H pz - 19 0.767132 1 N d -2 39 -0.700227 3 H px + 25 4.433300 2 H s 34 -2.216653 3 H s + 43 -2.216649 4 H s 8 -1.640527 1 N px + 9 -1.640525 1 N py 30 -1.105622 2 H px + 31 -1.105622 2 H py 32 0.841944 2 H pz + 19 0.767132 1 N d -2 39 -0.700223 3 H px Vector 32 Occ=0.000000D+00 E= 9.683286D-01 MO Center= 3.7D-02, 3.7D-02, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 3.839346 3 H s 43 -3.839359 4 H s - 8 1.640522 1 N px 9 -1.640531 1 N py - 39 1.339679 3 H px 49 -1.339683 4 H py - 23 0.767131 1 N d 2 41 0.729144 3 H pz - 50 -0.729146 4 H pz 33 -0.487638 3 H s + 34 3.839352 3 H s 43 -3.839354 4 H s + 8 1.640525 1 N px 9 -1.640527 1 N py + 39 1.339680 3 H px 49 -1.339681 4 H py + 23 0.767131 1 N d 2 41 0.729145 3 H pz + 50 -0.729145 4 H pz 33 -0.487639 3 H s Vector 33 Occ=0.000000D+00 E= 1.090849D+00 MO Center= 1.1D-07, 1.1D-07, 7.7D-02, r^2= 2.5D+00 @@ -792,21 +792,21 @@ task dft property MO Center= -3.1D-02, -3.1D-02, 9.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.026950 2 H s 34 -2.513638 3 H s - 43 -2.513311 4 H s 8 -2.317149 1 N px - 9 -2.316975 1 N py 19 -1.258293 1 N d -2 - 24 1.178242 2 H s 11 -1.153109 1 N px - 12 -1.153022 1 N py 26 1.050600 2 H s + 25 5.026950 2 H s 34 -2.513480 3 H s + 43 -2.513469 4 H s 8 -2.317065 1 N px + 9 -2.317059 1 N py 19 -1.258293 1 N d -2 + 24 1.178242 2 H s 11 -1.153067 1 N px + 12 -1.153064 1 N py 26 1.050600 2 H s Vector 35 Occ=0.000000D+00 E= 1.551486D+00 MO Center= 3.1D-02, 3.1D-02, 9.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 4.353372 3 H s 43 -4.353561 4 H s - 8 2.316975 1 N px 9 -2.317149 1 N py - 23 -1.258293 1 N d 2 11 1.153022 1 N px - 12 -1.153109 1 N py 39 1.047646 3 H px - 49 -1.047688 4 H py 33 1.020366 3 H s + 34 4.353464 3 H s 43 -4.353470 4 H s + 8 2.317059 1 N px 9 -2.317065 1 N py + 23 -1.258293 1 N d 2 11 1.153064 1 N px + 12 -1.153067 1 N py 39 1.047666 3 H px + 49 -1.047668 4 H py 33 1.020387 3 H s Vector 36 Occ=0.000000D+00 E= 1.678139D+00 MO Center= -4.2D-08, -4.2D-08, -2.9D-01, r^2= 1.8D+00 @@ -822,21 +822,21 @@ task dft property MO Center= 2.0D-01, 2.0D-01, -1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.312461 2 H s 34 -2.156231 3 H s - 43 -2.156222 4 H s 19 -1.522937 1 N d -2 - 30 -1.274879 2 H px 31 -1.274878 2 H py - 8 -1.169489 1 N px 9 -1.169486 1 N py - 39 -1.072103 3 H px 49 -1.072100 4 H py + 25 4.312461 2 H s 34 -2.156227 3 H s + 43 -2.156226 4 H s 19 -1.522937 1 N d -2 + 30 -1.274878 2 H px 31 -1.274878 2 H py + 8 -1.169488 1 N px 9 -1.169487 1 N py + 39 -1.072102 3 H px 49 -1.072101 4 H py Vector 38 Occ=0.000000D+00 E= 1.796641D+00 MO Center= -2.0D-01, -2.0D-01, -1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 3.734695 3 H s 43 -3.734700 4 H s - 23 -1.522936 1 N d 2 39 1.391949 3 H px - 49 -1.391951 4 H py 8 1.169485 1 N px - 9 -1.169488 1 N py 40 -0.837958 3 H py - 48 0.837957 4 H px 38 0.769725 3 H pz + 34 3.734697 3 H s 43 -3.734698 4 H s + 23 -1.522936 1 N d 2 39 1.391950 3 H px + 49 -1.391950 4 H py 8 1.169486 1 N px + 9 -1.169487 1 N py 40 -0.837958 3 H py + 48 0.837958 4 H px 38 0.769726 3 H pz Vector 39 Occ=0.000000D+00 E= 1.844554D+00 MO Center= -1.2D-06, -1.2D-06, -2.7D-01, r^2= 1.8D+00 @@ -854,7 +854,7 @@ task dft property ----- ------------ --------------- ----- ------------ --------------- 25 1.387005 2 H s 8 -0.910713 1 N px 9 -0.910712 1 N py 34 -0.693503 3 H s - 43 -0.693502 4 H s 20 0.688833 1 N d -1 + 43 -0.693502 4 H s 20 0.688834 1 N d -1 22 -0.688834 1 N d 1 24 0.661142 2 H s 37 0.600954 3 H py 45 0.600954 4 H px @@ -862,8 +862,8 @@ task dft property MO Center= -9.7D-02, -9.7D-02, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.201180 3 H s 43 -1.201181 4 H s - 8 0.910711 1 N px 9 -0.910712 1 N py + 34 1.201180 3 H s 43 -1.201180 4 H s + 8 0.910712 1 N px 9 -0.910712 1 N py 20 0.688834 1 N d -1 22 0.688833 1 N d 1 36 0.587110 3 H px 46 -0.587110 4 H py 33 0.572565 3 H s 42 -0.572566 4 H s @@ -872,24 +872,24 @@ task dft property MO Center= 9.7D-02, 9.7D-02, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.229317 2 H s 8 -2.215500 1 N px - 9 -2.215481 1 N py 34 -2.114678 3 H s - 43 -2.114646 4 H s 30 -1.294593 2 H px - 31 -1.294592 2 H py 24 0.940809 2 H s - 39 -0.897846 3 H px 49 -0.897833 4 H py + 25 4.229317 2 H s 8 -2.215492 1 N px + 9 -2.215490 1 N py 34 -2.114664 3 H s + 43 -2.114660 4 H s 30 -1.294593 2 H px + 31 -1.294593 2 H py 24 0.940809 2 H s + 39 -0.897840 3 H px 49 -0.897839 4 H py Vector 43 Occ=0.000000D+00 E= 2.075759D+00 MO Center= -9.7D-02, -9.7D-02, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 3.662689 3 H s 43 -3.662707 4 H s - 8 2.215482 1 N px 9 -2.215501 1 N py - 39 1.523656 3 H px 49 -1.523664 4 H py - 33 0.814763 3 H s 42 -0.814767 4 H s - 20 0.749229 1 N d -1 22 0.749222 1 N d 1 + 34 3.662697 3 H s 43 -3.662699 4 H s + 8 2.215490 1 N px 9 -2.215492 1 N py + 39 1.523660 3 H px 49 -1.523661 4 H py + 33 0.814765 3 H s 42 -0.814766 4 H s + 20 0.749226 1 N d -1 22 0.749225 1 N d 1 Vector 44 Occ=0.000000D+00 E= 2.087333D+00 - MO Center= 8.2D-07, 8.1D-07, -1.3D-01, r^2= 2.1D+00 + MO Center= 8.2D-07, 8.2D-07, -1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 7.294448 1 N s 4 2.898837 1 N s @@ -914,17 +914,17 @@ task dft property ----- ------------ --------------- ----- ------------ --------------- 25 1.377029 2 H s 14 0.937707 1 N d -2 34 -0.688515 3 H s 43 -0.688514 4 H s - 8 -0.665275 1 N px 9 -0.665274 1 N py - 15 0.552413 1 N d -1 17 -0.552414 1 N d 1 + 8 -0.665275 1 N px 9 -0.665275 1 N py + 15 0.552413 1 N d -1 17 -0.552413 1 N d 1 37 0.549165 3 H py 45 0.549165 4 H px Vector 47 Occ=0.000000D+00 E= 2.558617D+00 MO Center= 4.1D-02, 4.1D-02, 1.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.192542 3 H s 43 -1.192543 4 H s - 18 0.937707 1 N d 2 8 0.665274 1 N px - 9 -0.665275 1 N py 15 0.552414 1 N d -1 + 34 1.192542 3 H s 43 -1.192542 4 H s + 18 0.937707 1 N d 2 8 0.665275 1 N px + 9 -0.665275 1 N py 15 0.552413 1 N d -1 17 0.552413 1 N d 1 27 -0.460459 2 H px 28 0.460459 2 H py 23 -0.420919 1 N d 2 @@ -942,21 +942,21 @@ task dft property MO Center= 6.0D-02, 6.0D-02, 3.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.637350 2 H s 8 -2.390959 1 N px - 9 -2.390953 1 N py 24 2.027231 2 H s - 34 -1.818679 3 H s 43 -1.818670 4 H s - 14 -1.106640 1 N d -2 33 -1.013618 3 H s - 42 -1.013613 4 H s 30 -0.781494 2 H px + 25 3.637350 2 H s 8 -2.390956 1 N px + 9 -2.390955 1 N py 24 2.027231 2 H s + 34 -1.818675 3 H s 43 -1.818674 4 H s + 14 -1.106640 1 N d -2 33 -1.013616 3 H s + 42 -1.013615 4 H s 30 -0.781494 2 H px Vector 50 Occ=0.000000D+00 E= 3.133608D+00 MO Center= -6.0D-02, -6.0D-02, 3.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 3.150035 3 H s 43 -3.150040 4 H s - 8 2.390953 1 N px 9 -2.390959 1 N py - 33 1.755632 3 H s 42 -1.755635 4 H s + 34 3.150037 3 H s 43 -3.150038 4 H s + 8 2.390955 1 N px 9 -2.390957 1 N py + 33 1.755633 3 H s 42 -1.755634 4 H s 18 -1.106640 1 N d 2 39 0.945641 3 H px - 49 -0.945642 4 H py 36 0.930741 3 H px + 49 -0.945641 4 H py 36 0.930741 3 H px ----------------------------------------- @@ -964,12 +964,10 @@ task dft property ----------------------------------------- - Grid_pts file = ./prop_nh3_dat.gridpts.0 + Grid_pts file = /big_scratch/prop_nh3_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 506625431 + Max. records in memory = 2 Max. recs in file = 9649999 - 0 giaofock schwarz done = 100.00% - 0 giaofock schwarz done = 100.00% NWChem CPHF Module ------------------ @@ -984,7 +982,7 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 3.1727450239199137E-005 + SCF residual: 3.1727449066544824E-005 Iterative solution of linear equations @@ -993,15 +991,15 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 16.3 + Start time 5.2 iter nsub residual time ---- ------ -------- --------- - 1 3 1.24D-01 17.9 - 2 6 7.08D-03 19.5 - 3 9 1.16D-04 21.4 - 4 12 5.77D-06 22.9 + 1 3 1.24D-01 5.5 + 2 6 7.07D-03 5.8 + 3 9 1.16D-04 6.2 + 4 12 5.77D-06 6.5 Wrote CPHF data to ./prop_nh3_dat.shieldcphf @@ -1058,9 +1056,9 @@ Iterative solution of linear equations 1 2 3 41.1212 27.3319 26.2764 - 1 0.6721 0.7071 0.2196 - 2 0.6721 -0.7071 0.2196 - 3 -0.3106 0.0000 0.9505 + 1 0.6721 -0.7071 0.2196 + 2 0.6721 0.7071 0.2196 + 3 -0.3106 -0.0000 0.9505 @@ -1123,7 +1121,7 @@ Iterative solution of linear equations - Task times cpu: 17.7s wall: 23.0s + Task times cpu: 6.7s wall: 6.7s NWChem Input Module @@ -1171,7 +1169,7 @@ Iterative solution of linear equations Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 50 number of shells: 24 Convergence on energy requested: 1.00D-07 @@ -1212,7 +1210,7 @@ Iterative solution of linear equations Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -1236,30 +1234,30 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ Quadratically convergent UKS Convergence threshold : 5.000E-04 - Maximum no. of iterations : 30 + Maximum no. of iterations : 50 Integral*density screening: 1.000E-08 ---------------------------------------------- - Grid_pts file = ./prop_nh3_dat.gridpts.0 + Grid_pts file = /big_scratch/prop_nh3_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 506625431 + Max. records in memory = 2 Max. recs in file = 9649999 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -56.5705956433 2.24D-05 5.01D-06 19.0 + 1 -56.5705956433 2.24D-05 5.01D-06 8.3 - Total DFT energy = -56.570595643285 + Total DFT energy = -56.570595643296 One electron energy = -99.318933412703 - Coulomb energy = 38.956010349377 - Exchange-Corr. energy = -8.004322118067 + Coulomb energy = 38.956010349378 + Exchange-Corr. energy = -8.004322118079 Nuclear repulsion energy = 11.796649538108 - Numeric. integr. density = 10.000000289724 + Numeric. integr. density = 10.000000289760 - Total iterative time = 1.0s + Total iterative time = 0.3s @@ -1286,21 +1284,21 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= 1.3D-01, 1.3D-01, -6.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.398434 2 H s 5 0.336103 1 N px - 6 0.335998 1 N py 25 0.266090 2 H s - 33 -0.199271 3 H s 42 -0.199163 4 H s - 34 -0.133081 3 H s 43 -0.133009 4 H s - 8 0.085878 1 N px 9 0.085852 1 N py + 24 0.398434 2 H s 5 0.336052 1 N px + 6 0.336050 1 N py 25 0.266090 2 H s + 33 -0.199218 3 H s 42 -0.199216 4 H s + 34 -0.133046 3 H s 43 -0.133044 4 H s + 8 0.085865 1 N px 9 0.085865 1 N py Vector 4 Occ=1.000000D+00 E=-4.609961D-01 MO Center= -1.3D-01, -1.3D-01, -6.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.345023 3 H s 42 0.345085 4 H s - 5 0.335998 1 N px 6 -0.336103 1 N py - 34 -0.230420 3 H s 43 0.230461 4 H s - 8 0.085852 1 N px 9 -0.085878 1 N py - 39 -0.039587 3 H px 49 0.039594 4 H py + 33 -0.345054 3 H s 42 0.345055 4 H s + 5 0.336050 1 N px 6 -0.336052 1 N py + 34 -0.230440 3 H s 43 0.230441 4 H s + 8 0.085865 1 N px 9 -0.085865 1 N py + 39 -0.039590 3 H px 49 0.039590 4 H py Vector 5 Occ=1.000000D+00 E=-2.785316D-01 MO Center= 9.1D-09, 9.1D-09, 2.5D-01, r^2= 1.0D+00 @@ -1326,29 +1324,29 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= -5.1D-01, -5.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.670180 3 H s 44 -2.670268 4 H s - 11 0.463553 1 N px 12 -0.463579 1 N py - 34 0.281157 3 H s 43 -0.281166 4 H s - 8 0.135229 1 N px 9 -0.135237 1 N py - 5 0.104084 1 N px 6 -0.104090 1 N py + 35 2.670224 3 H s 44 -2.670224 4 H s + 11 0.463566 1 N px 12 -0.463566 1 N py + 34 0.281162 3 H s 43 -0.281162 4 H s + 8 0.135233 1 N px 9 -0.135233 1 N py + 5 0.104087 1 N px 6 -0.104087 1 N py Vector 8 Occ=0.000000D+00 E= 2.625914D-02 MO Center= 5.1D-01, 5.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.083311 2 H s 35 -1.541731 3 H s - 44 -1.541579 4 H s 11 -0.463581 1 N px - 12 -0.463554 1 N py 25 0.324661 2 H s - 34 -0.162337 3 H s 43 -0.162321 4 H s - 8 -0.135238 1 N px 9 -0.135230 1 N py + 26 3.083311 2 H s 35 -1.541655 3 H s + 44 -1.541655 4 H s 11 -0.463568 1 N px + 12 -0.463568 1 N py 25 0.324661 2 H s + 34 -0.162329 3 H s 43 -0.162329 4 H s + 8 -0.135234 1 N px 9 -0.135234 1 N py Vector 9 Occ=0.000000D+00 E= 8.636675D-02 MO Center= -3.2D-07, -3.2D-07, 6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.123852 1 N s 13 -1.635863 1 N pz - 25 -0.792658 2 H s 34 -0.792663 3 H s - 43 -0.792663 4 H s 26 -0.551953 2 H s + 25 -0.792658 2 H s 34 -0.792662 3 H s + 43 -0.792662 4 H s 26 -0.551953 2 H s 35 -0.551961 3 H s 44 -0.551961 4 H s 3 0.329107 1 N s 7 0.240270 1 N pz @@ -1366,71 +1364,71 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= -2.2D-01, -2.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.286401 2 H s 25 2.179109 2 H s - 11 -2.021943 1 N px 12 -2.019635 1 N py - 35 -1.644822 3 H s 44 -1.641572 4 H s - 34 -1.090632 3 H s 43 -1.088477 4 H s - 8 -0.263494 1 N px 9 -0.263194 1 N py + 26 3.286402 2 H s 25 2.179110 2 H s + 11 -2.020789 1 N px 12 -2.020789 1 N py + 35 -1.643198 3 H s 44 -1.643197 4 H s + 34 -1.089555 3 H s 43 -1.089555 4 H s + 8 -0.263344 1 N px 9 -0.263344 1 N py Vector 12 Occ=0.000000D+00 E= 1.388523D-01 MO Center= 2.2D-01, 2.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.845164 3 H s 44 -2.847040 4 H s - 11 2.019633 1 N px 12 -2.021941 1 N py - 34 1.886542 3 H s 43 -1.887786 4 H s - 8 0.263194 1 N px 9 -0.263494 1 N py - 39 0.199470 3 H px 49 -0.199630 4 H py + 35 2.846102 3 H s 44 -2.846103 4 H s + 11 2.020787 1 N px 12 -2.020788 1 N py + 34 1.887164 3 H s 43 -1.887164 4 H s + 8 0.263344 1 N px 9 -0.263344 1 N py + 39 0.199550 3 H px 49 -0.199550 4 H py Vector 13 Occ=0.000000D+00 E= 1.612767D-01 MO Center= -4.7D-01, -4.7D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.042105 3 H s 44 -2.040895 4 H s - 11 0.647354 1 N px 12 -0.646690 1 N py - 39 0.511144 3 H px 49 -0.510913 4 H py - 41 0.300611 3 H pz 50 -0.300433 4 H pz - 5 -0.253525 1 N px 6 0.253265 1 N py + 35 2.041500 3 H s 44 -2.041501 4 H s + 11 0.647022 1 N px 12 -0.647022 1 N py + 39 0.511028 3 H px 49 -0.511028 4 H py + 41 0.300522 3 H pz 50 -0.300522 4 H pz + 5 -0.253395 1 N px 6 0.253395 1 N py Vector 14 Occ=0.000000D+00 E= 1.612767D-01 MO Center= 4.7D-01, 4.7D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.357317 2 H s 35 -1.177612 3 H s - 44 -1.179707 4 H s 11 -0.646687 1 N px - 12 -0.647351 1 N py 30 -0.406443 2 H px - 31 -0.406273 2 H py 32 0.347013 2 H pz - 40 0.270228 3 H py 48 0.270244 4 H px + 26 2.357317 2 H s 35 -1.178660 3 H s + 44 -1.178659 4 H s 11 -0.647020 1 N px + 12 -0.647019 1 N py 30 -0.406358 2 H px + 31 -0.406358 2 H py 32 0.347013 2 H pz + 40 0.270236 3 H py 48 0.270236 4 H px Vector 15 Occ=0.000000D+00 E= 2.273281D-01 - MO Center= 1.2D-06, 1.2D-06, -1.3D-01, r^2= 5.2D+00 + MO Center= 1.3D-06, 1.3D-06, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.522764 1 N s 25 -1.638690 2 H s 34 -1.638687 3 H s 43 -1.638687 4 H s 3 0.480965 1 N s 32 -0.412017 2 H pz 41 -0.412013 3 H pz 50 -0.412013 4 H pz - 26 -0.357383 2 H s 35 -0.357383 3 H s + 26 -0.357383 2 H s 35 -0.357384 3 H s Vector 16 Occ=0.000000D+00 E= 2.331870D-01 - MO Center= 6.9D-02, 6.8D-02, -1.5D-01, r^2= 4.6D+00 + MO Center= 6.9D-02, 6.9D-02, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.860027 2 H pz 40 -0.731609 3 H py - 48 -0.730026 4 H px 11 0.564646 1 N px - 12 0.566503 1 N py 25 0.464532 2 H s - 26 -0.450948 2 H s 50 -0.431238 4 H pz - 41 -0.428793 3 H pz 39 -0.300212 3 H px + 32 0.860028 2 H pz 40 -0.730818 3 H py + 48 -0.730818 4 H px 11 0.565576 1 N px + 12 0.565575 1 N py 25 0.464533 2 H s + 26 -0.450949 2 H s 41 -0.430016 3 H pz + 50 -0.430016 4 H pz 39 -0.300297 3 H px Vector 17 Occ=0.000000D+00 E= 2.331870D-01 - MO Center= -6.9D-02, -6.8D-02, -1.5D-01, r^2= 4.6D+00 + MO Center= -6.9D-02, -6.9D-02, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.745512 3 H pz 50 -0.744100 4 H pz - 30 0.640072 2 H px 31 -0.639604 2 H py - 11 -0.566504 1 N px 12 0.564648 1 N py - 40 -0.481058 3 H py 48 0.483457 4 H px - 34 0.402684 3 H s 43 -0.401922 4 H s + 41 0.744807 3 H pz 50 -0.744807 4 H pz + 30 0.639839 2 H px 31 -0.639839 2 H py + 11 -0.565577 1 N px 12 0.565577 1 N py + 40 -0.482258 3 H py 48 0.482258 4 H px + 34 0.402303 3 H s 43 -0.402303 4 H s Vector 18 Occ=0.000000D+00 E= 3.477547D-01 MO Center= 3.3D-07, 3.3D-07, -1.3D-01, r^2= 6.7D+00 @@ -1454,21 +1452,21 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= -1.8D-02, -1.8D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.051929 1 N px 12 2.050987 1 N py - 26 -2.054579 2 H s 32 -1.215123 2 H pz - 35 1.027697 3 H s 44 1.026881 4 H s - 25 -0.930858 2 H s 40 -0.916978 3 H py - 48 -0.917358 4 H px 39 -0.763661 3 H px + 11 2.051458 1 N px 12 2.051458 1 N py + 26 -2.054580 2 H s 32 -1.215123 2 H pz + 35 1.027289 3 H s 44 1.027289 4 H s + 25 -0.930858 2 H s 40 -0.917168 3 H py + 48 -0.917168 4 H px 39 -0.763507 3 H px Vector 21 Occ=0.000000D+00 E= 4.237061D-01 MO Center= 1.8D-02, 1.8D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.050989 1 N px 12 -2.051930 1 N py - 35 1.779084 3 H s 44 -1.779556 4 H s - 41 1.052190 3 H pz 50 -1.052469 4 H pz - 30 -0.884532 2 H px 31 0.884857 2 H py - 40 0.828661 3 H py 48 -0.828241 4 H px + 11 2.051460 1 N px 12 -2.051460 1 N py + 35 1.779320 3 H s 44 -1.779320 4 H s + 41 1.052330 3 H pz 50 -1.052330 4 H pz + 30 -0.884695 2 H px 31 0.884695 2 H py + 40 0.828451 3 H py 48 -0.828451 4 H px Vector 22 Occ=0.000000D+00 E= 4.837831D-01 MO Center= 8.9D-07, 8.9D-07, -3.3D-01, r^2= 5.8D+00 @@ -1484,41 +1482,41 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= 4.3D-01, 4.3D-01, -3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.895102 2 H s 34 -3.447684 3 H s - 43 -3.447418 4 H s 30 -2.744338 2 H px - 31 -2.744322 2 H py 39 -1.988107 3 H px - 49 -1.987965 4 H py 8 -1.374036 1 N px - 9 -1.373975 1 N py 26 1.184371 2 H s + 25 6.895102 2 H s 34 -3.447567 3 H s + 43 -3.447535 4 H s 30 -2.744331 2 H px + 31 -2.744329 2 H py 39 -1.988045 3 H px + 49 -1.988028 4 H py 8 -1.374009 1 N px + 9 -1.374002 1 N py 26 1.184371 2 H s Vector 24 Occ=0.000000D+00 E= 5.179393D-01 MO Center= -4.3D-01, -4.3D-01, -3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 5.971233 3 H s 43 -5.971387 4 H s - 39 3.180925 3 H px 49 -3.181014 4 H py - 8 1.373971 1 N px 9 -1.374032 1 N py - 40 -1.114737 3 H py 48 1.114740 4 H px - 35 1.025680 3 H s 44 -1.025706 4 H s + 34 5.971301 3 H s 43 -5.971319 4 H s + 39 3.180964 3 H px 49 -3.180975 4 H py + 8 1.373998 1 N px 9 -1.374005 1 N py + 40 -1.114738 3 H py 48 1.114738 4 H px + 35 1.025692 3 H s 44 -1.025695 4 H s Vector 25 Occ=0.000000D+00 E= 5.396777D-01 MO Center= 3.7D-05, 3.7D-05, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 8.290339 2 H s 34 -4.144196 3 H s - 43 -4.146141 4 H s 30 -2.245104 2 H px - 31 -2.245315 2 H py 39 -1.780060 3 H px - 49 -1.780741 4 H py 8 -1.158131 1 N px - 9 -1.158445 1 N py 11 -0.864833 1 N px + 25 8.290340 2 H s 34 -4.145174 3 H s + 43 -4.145163 4 H s 30 -2.245210 2 H px + 31 -2.245209 2 H py 39 -1.780402 3 H px + 49 -1.780398 4 H py 8 -1.158289 1 N px + 9 -1.158287 1 N py 11 -0.864950 1 N px Vector 26 Occ=0.000000D+00 E= 5.396779D-01 MO Center= -3.8D-05, -3.8D-05, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 7.180223 3 H s 43 -7.179100 4 H s - 39 2.513818 3 H px 49 -2.513336 4 H py - 40 -1.243620 3 H py 48 1.243759 4 H px - 8 1.158449 1 N px 9 -1.158135 1 N py - 11 0.865067 1 N px 12 -0.864833 1 N py + 34 7.179659 3 H s 43 -7.179665 4 H s + 39 2.513576 3 H px 49 -2.513578 4 H py + 40 -1.243690 3 H py 48 1.243689 4 H px + 8 1.158291 1 N px 9 -1.158293 1 N py + 11 0.864949 1 N px 12 -0.864951 1 N py Vector 27 Occ=0.000000D+00 E= 6.796088D-01 MO Center= 2.7D-07, 2.7D-07, 3.1D-01, r^2= 3.5D+00 @@ -1535,20 +1533,20 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.341542 2 H s 19 -1.212143 1 N d -2 - 34 -1.170874 3 H s 43 -1.170667 4 H s - 32 0.996032 2 H pz 40 -0.911046 3 H py - 48 -0.911128 4 H px 20 -0.849280 1 N d -1 - 22 0.849366 1 N d 1 39 -0.731676 3 H px + 34 -1.170771 3 H s 43 -1.170770 4 H s + 32 0.996032 2 H pz 40 -0.911087 3 H py + 48 -0.911087 4 H px 20 -0.849323 1 N d -1 + 22 0.849323 1 N d 1 39 -0.731644 3 H px Vector 29 Occ=0.000000D+00 E= 7.494593D-01 MO Center= -9.7D-03, -9.7D-03, 7.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.027774 3 H s 43 -2.027894 4 H s - 23 -1.212143 1 N d 2 30 0.873132 2 H px - 31 -0.873200 2 H py 41 0.862564 3 H pz - 50 -0.862614 4 H pz 20 -0.849366 1 N d -1 - 22 -0.849279 1 N d 1 40 -0.807532 3 H py + 34 2.027834 3 H s 43 -2.027834 4 H s + 23 -1.212143 1 N d 2 30 0.873166 2 H px + 31 -0.873167 2 H py 41 0.862589 3 H pz + 50 -0.862589 4 H pz 20 -0.849323 1 N d -1 + 22 -0.849322 1 N d 1 40 -0.807486 3 H py Vector 30 Occ=0.000000D+00 E= 8.960981D-01 MO Center= 1.5D-07, 1.5D-07, -1.8D-01, r^2= 2.9D+00 @@ -1564,21 +1562,21 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= -3.7D-02, -3.7D-02, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.433300 2 H s 34 -2.215409 3 H s - 43 -2.217893 4 H s 8 -1.639995 1 N px - 9 -1.641057 1 N py 30 -1.105678 2 H px - 31 -1.105566 2 H py 32 0.841944 2 H pz - 19 0.767132 1 N d -2 39 -0.699789 3 H px + 25 4.433301 2 H s 34 -2.216653 3 H s + 43 -2.216649 4 H s 8 -1.640527 1 N px + 9 -1.640525 1 N py 30 -1.105622 2 H px + 31 -1.105622 2 H py 32 0.841944 2 H pz + 19 0.767132 1 N d -2 39 -0.700223 3 H px Vector 32 Occ=0.000000D+00 E= 9.683287D-01 MO Center= 3.7D-02, 3.7D-02, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 3.840070 3 H s 43 -3.838636 4 H s - 8 1.641057 1 N px 9 -1.639996 1 N py - 39 1.339907 3 H px 49 -1.339454 4 H py - 23 0.767131 1 N d 2 41 0.729281 3 H pz - 50 -0.729009 4 H pz 33 -0.487730 3 H s + 34 3.839352 3 H s 43 -3.839354 4 H s + 8 1.640525 1 N px 9 -1.640527 1 N py + 39 1.339680 3 H px 49 -1.339681 4 H py + 23 0.767131 1 N d 2 41 0.729145 3 H pz + 50 -0.729146 4 H pz 33 -0.487639 3 H s Vector 33 Occ=0.000000D+00 E= 1.090849D+00 MO Center= 1.1D-07, 1.1D-07, 7.7D-02, r^2= 2.5D+00 @@ -1591,24 +1589,24 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 32 0.643238 2 H pz 41 0.643238 3 H pz Vector 34 Occ=0.000000D+00 E= 1.551486D+00 - MO Center= -3.0D-02, -3.2D-02, 9.9D-02, r^2= 2.5D+00 + MO Center= -3.1D-02, -3.1D-02, 9.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.026746 2 H s 34 -2.552612 3 H s - 43 -2.474134 4 H s 8 -2.337852 1 N px - 9 -2.296084 1 N py 19 -1.258242 1 N d -2 - 24 1.178194 2 H s 11 -1.163412 1 N px - 12 -1.142626 1 N py 26 1.050558 2 H s + 25 5.026950 2 H s 34 -2.513486 3 H s + 43 -2.513464 4 H s 8 -2.317068 1 N px + 9 -2.317056 1 N py 19 -1.258293 1 N d -2 + 24 1.178242 2 H s 11 -1.153069 1 N px + 12 -1.153063 1 N py 26 1.050600 2 H s Vector 35 Occ=0.000000D+00 E= 1.551486D+00 - MO Center= 3.0D-02, 3.2D-02, 9.9D-02, r^2= 2.5D+00 + MO Center= 3.1D-02, 3.1D-02, 9.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -4.375945 4 H s 34 4.330636 3 H s - 9 -2.337853 1 N py 8 2.296084 1 N px - 23 -1.258242 1 N d 2 12 -1.163412 1 N py - 11 1.142626 1 N px 49 -1.052659 4 H py - 39 1.042591 3 H px 42 -1.025656 4 H s + 34 4.353461 3 H s 43 -4.353474 4 H s + 8 2.317056 1 N px 9 -2.317068 1 N py + 23 -1.258293 1 N d 2 11 1.153063 1 N px + 12 -1.153068 1 N py 39 1.047666 3 H px + 49 -1.047669 4 H py 33 1.020386 3 H s Vector 36 Occ=0.000000D+00 E= 1.678139D+00 MO Center= -4.2D-08, -4.2D-08, -2.9D-01, r^2= 1.8D+00 @@ -1624,21 +1622,21 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= 2.0D-01, 2.0D-01, -1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.312442 2 H s 43 -2.167383 4 H s - 34 -2.145051 3 H s 19 -1.522930 1 N d -2 - 30 -1.272974 2 H px 31 -1.276772 2 H py - 9 -1.172979 1 N py 8 -1.165986 1 N px - 49 -1.076259 4 H py 39 -1.067935 3 H px + 25 4.312461 2 H s 34 -2.156228 3 H s + 43 -2.156225 4 H s 19 -1.522937 1 N d -2 + 30 -1.274879 2 H px 31 -1.274878 2 H py + 8 -1.169488 1 N px 9 -1.169487 1 N py + 39 -1.072102 3 H px 49 -1.072101 4 H py Vector 38 Occ=0.000000D+00 E= 1.796641D+00 MO Center= -2.0D-01, -2.0D-01, -1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 3.741127 3 H s 43 -3.728234 4 H s - 23 -1.522929 1 N d 2 39 1.395149 3 H px - 49 -1.388739 4 H py 8 1.172978 1 N px - 9 -1.165985 1 N py 40 -0.836405 3 H py - 48 0.839503 4 H px 38 0.771051 3 H pz + 34 3.734697 3 H s 43 -3.734698 4 H s + 23 -1.522936 1 N d 2 39 1.391950 3 H px + 49 -1.391950 4 H py 8 1.169486 1 N px + 9 -1.169487 1 N py 40 -0.837958 3 H py + 48 0.837958 4 H px 38 0.769726 3 H pz Vector 39 Occ=0.000000D+00 E= 1.844554D+00 MO Center= -1.2D-06, -1.2D-06, -2.7D-01, r^2= 1.8D+00 @@ -1651,47 +1649,47 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 38 -0.677673 3 H pz 47 -0.677673 4 H pz Vector 40 Occ=0.000000D+00 E= 2.027530D+00 - MO Center= 9.8D-02, 9.7D-02, -1.8D-01, r^2= 1.6D+00 + MO Center= 9.7D-02, 9.7D-02, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.387003 2 H s 8 -0.909268 1 N px - 9 -0.912154 1 N py 43 -0.695405 4 H s - 20 0.689924 1 N d -1 34 -0.691598 3 H s - 22 -0.687742 1 N d 1 24 0.661141 2 H s - 37 0.601216 3 H py 45 0.600690 4 H px + 25 1.387005 2 H s 8 -0.910713 1 N px + 9 -0.910712 1 N py 34 -0.693503 3 H s + 43 -0.693502 4 H s 20 0.688834 1 N d -1 + 22 -0.688834 1 N d 1 24 0.661142 2 H s + 37 0.600954 3 H py 45 0.600954 4 H px Vector 41 Occ=0.000000D+00 E= 2.027530D+00 - MO Center= -9.8D-02, -9.7D-02, -1.8D-01, r^2= 1.6D+00 + MO Center= -9.7D-02, -9.7D-02, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.202277 3 H s 43 -1.200080 4 H s - 8 0.912154 1 N px 9 -0.909268 1 N py - 20 0.687741 1 N d -1 22 0.689924 1 N d 1 - 36 0.587350 3 H px 46 -0.586868 4 H py - 33 0.573089 3 H s 42 -0.572041 4 H s + 34 1.201180 3 H s 43 -1.201180 4 H s + 8 0.910712 1 N px 9 -0.910712 1 N py + 20 0.688834 1 N d -1 22 0.688833 1 N d 1 + 36 0.587110 3 H px 46 -0.587110 4 H py + 33 0.572565 3 H s 42 -0.572566 4 H s Vector 42 Occ=0.000000D+00 E= 2.075759D+00 MO Center= 9.7D-02, 9.7D-02, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.229317 2 H s 8 -2.215371 1 N px - 9 -2.215611 1 N py 34 -2.114464 3 H s - 43 -2.114861 4 H s 30 -1.294590 2 H px - 31 -1.294595 2 H py 24 0.940809 2 H s - 39 -0.897757 3 H px 49 -0.897922 4 H py + 25 4.229317 2 H s 8 -2.215493 1 N px + 9 -2.215489 1 N py 34 -2.114666 3 H s + 43 -2.114659 4 H s 30 -1.294593 2 H px + 31 -1.294593 2 H py 24 0.940809 2 H s + 39 -0.897841 3 H px 49 -0.897838 4 H py Vector 43 Occ=0.000000D+00 E= 2.075759D+00 MO Center= -9.7D-02, -9.7D-02, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 3.662813 3 H s 43 -3.662584 4 H s - 8 2.215611 1 N px 9 -2.215371 1 N py - 39 1.523709 3 H px 49 -1.523611 4 H py - 33 0.814791 3 H s 42 -0.814740 4 H s - 20 0.749185 1 N d -1 22 0.749266 1 N d 1 + 34 3.662696 3 H s 43 -3.662700 4 H s + 8 2.215489 1 N px 9 -2.215493 1 N py + 39 1.523659 3 H px 49 -1.523661 4 H py + 33 0.814765 3 H s 42 -0.814766 4 H s + 20 0.749226 1 N d -1 22 0.749225 1 N d 1 Vector 44 Occ=0.000000D+00 E= 2.087333D+00 - MO Center= 8.0D-07, 7.9D-07, -1.3D-01, r^2= 2.1D+00 + MO Center= 8.0D-07, 8.0D-07, -1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 7.294448 1 N s 4 2.898839 1 N s @@ -1701,7 +1699,7 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 39 -0.903726 3 H px 49 -0.903726 4 H py Vector 45 Occ=0.000000D+00 E= 2.351433D+00 - MO Center= -4.2D-08, -4.0D-08, -2.1D-02, r^2= 1.6D+00 + MO Center= -4.1D-08, -4.1D-08, -2.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.629108 1 N s 4 2.576171 1 N s @@ -1714,21 +1712,21 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= -4.1D-02, -4.1D-02, 1.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.377018 2 H s 14 0.937700 1 N d -2 - 34 -0.693311 3 H s 43 -0.683707 4 H s - 8 -0.667948 1 N px 9 -0.662590 1 N py - 17 -0.554633 1 N d 1 15 0.550184 1 N d -1 - 37 0.547925 3 H py 45 0.550396 4 H px + 25 1.377029 2 H s 14 0.937707 1 N d -2 + 34 -0.688515 3 H s 43 -0.688514 4 H s + 8 -0.665275 1 N px 9 -0.665275 1 N py + 15 0.552413 1 N d -1 17 -0.552413 1 N d 1 + 37 0.549165 3 H py 45 0.549165 4 H px Vector 47 Occ=0.000000D+00 E= 2.558617D+00 MO Center= 4.1D-02, 4.1D-02, 1.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.189760 3 H s 43 -1.195305 4 H s - 18 0.937700 1 N d 2 9 -0.667948 1 N py - 8 0.662590 1 N px 15 0.554633 1 N d -1 - 17 0.550184 1 N d 1 27 -0.460553 2 H px - 28 0.460358 2 H py 23 -0.420916 1 N d 2 + 34 1.192542 3 H s 43 -1.192542 4 H s + 18 0.937707 1 N d 2 8 0.665275 1 N px + 9 -0.665275 1 N py 15 0.552413 1 N d -1 + 17 0.552413 1 N d 1 27 -0.460459 2 H px + 28 0.460459 2 H py 23 -0.420919 1 N d 2 Vector 48 Occ=0.000000D+00 E= 2.727221D+00 MO Center= -2.5D-08, -2.5D-08, -1.8D-01, r^2= 1.5D+00 @@ -1744,21 +1742,21 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= 6.0D-02, 6.0D-02, 3.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.637350 2 H s 8 -2.391687 1 N px - 9 -2.390224 1 N py 24 2.027231 2 H s - 34 -1.819638 3 H s 43 -1.817711 4 H s - 14 -1.106640 1 N d -2 33 -1.014152 3 H s - 42 -1.013078 4 H s 30 -0.781459 2 H px + 25 3.637350 2 H s 8 -2.390957 1 N px + 9 -2.390955 1 N py 24 2.027231 2 H s + 34 -1.818676 3 H s 43 -1.818674 4 H s + 14 -1.106640 1 N d -2 33 -1.013616 3 H s + 42 -1.013615 4 H s 30 -0.781494 2 H px Vector 50 Occ=0.000000D+00 E= 3.133608D+00 MO Center= -6.0D-02, -6.0D-02, 3.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 3.149481 3 H s 43 -3.150594 4 H s - 8 2.390224 1 N px 9 -2.391687 1 N py - 33 1.755323 3 H s 42 -1.755944 4 H s - 18 -1.106639 1 N d 2 39 0.945489 3 H px - 49 -0.945793 4 H py 36 0.930594 3 H px + 34 3.150037 3 H s 43 -3.150038 4 H s + 8 2.390955 1 N px 9 -2.390957 1 N py + 33 1.755633 3 H s 42 -1.755634 4 H s + 18 -1.106640 1 N d 2 39 0.945641 3 H px + 49 -0.945641 4 H py 36 0.930741 3 H px DFT Final Beta Molecular Orbital Analysis @@ -1784,21 +1782,21 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= 1.3D-01, 1.3D-01, -6.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.398434 2 H s 5 0.336103 1 N px - 6 0.335998 1 N py 25 0.266090 2 H s - 33 -0.199271 3 H s 42 -0.199163 4 H s - 34 -0.133081 3 H s 43 -0.133009 4 H s - 8 0.085878 1 N px 9 0.085852 1 N py + 24 0.398434 2 H s 5 0.336052 1 N px + 6 0.336050 1 N py 25 0.266090 2 H s + 33 -0.199218 3 H s 42 -0.199216 4 H s + 34 -0.133046 3 H s 43 -0.133044 4 H s + 8 0.085865 1 N px 9 0.085865 1 N py Vector 4 Occ=1.000000D+00 E=-4.609961D-01 MO Center= -1.3D-01, -1.3D-01, -6.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.345023 3 H s 42 0.345085 4 H s - 5 0.335998 1 N px 6 -0.336103 1 N py - 34 -0.230420 3 H s 43 0.230461 4 H s - 8 0.085852 1 N px 9 -0.085878 1 N py - 39 -0.039587 3 H px 49 0.039594 4 H py + 33 -0.345054 3 H s 42 0.345055 4 H s + 5 0.336050 1 N px 6 -0.336052 1 N py + 34 -0.230440 3 H s 43 0.230441 4 H s + 8 0.085865 1 N px 9 -0.085865 1 N py + 39 -0.039590 3 H px 49 0.039590 4 H py Vector 5 Occ=1.000000D+00 E=-2.785316D-01 MO Center= 9.1D-09, 9.1D-09, 2.5D-01, r^2= 1.0D+00 @@ -1824,29 +1822,29 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= -5.1D-01, -5.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.670180 3 H s 44 -2.670268 4 H s - 11 0.463553 1 N px 12 -0.463579 1 N py - 34 0.281157 3 H s 43 -0.281166 4 H s - 8 0.135229 1 N px 9 -0.135237 1 N py - 5 0.104084 1 N px 6 -0.104090 1 N py + 35 2.670224 3 H s 44 -2.670224 4 H s + 11 0.463566 1 N px 12 -0.463566 1 N py + 34 0.281162 3 H s 43 -0.281162 4 H s + 8 0.135233 1 N px 9 -0.135233 1 N py + 5 0.104087 1 N px 6 -0.104087 1 N py Vector 8 Occ=0.000000D+00 E= 2.625914D-02 MO Center= 5.1D-01, 5.1D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.083311 2 H s 35 -1.541731 3 H s - 44 -1.541579 4 H s 11 -0.463581 1 N px - 12 -0.463554 1 N py 25 0.324661 2 H s - 34 -0.162337 3 H s 43 -0.162321 4 H s - 8 -0.135238 1 N px 9 -0.135230 1 N py + 26 3.083311 2 H s 35 -1.541655 3 H s + 44 -1.541655 4 H s 11 -0.463568 1 N px + 12 -0.463568 1 N py 25 0.324661 2 H s + 34 -0.162329 3 H s 43 -0.162329 4 H s + 8 -0.135234 1 N px 9 -0.135234 1 N py Vector 9 Occ=0.000000D+00 E= 8.636675D-02 MO Center= -3.2D-07, -3.2D-07, 6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.123852 1 N s 13 -1.635863 1 N pz - 25 -0.792658 2 H s 34 -0.792663 3 H s - 43 -0.792663 4 H s 26 -0.551953 2 H s + 25 -0.792658 2 H s 34 -0.792662 3 H s + 43 -0.792662 4 H s 26 -0.551953 2 H s 35 -0.551961 3 H s 44 -0.551961 4 H s 3 0.329107 1 N s 7 0.240270 1 N pz @@ -1864,71 +1862,71 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= -2.2D-01, -2.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.286401 2 H s 25 2.179109 2 H s - 11 -2.021943 1 N px 12 -2.019635 1 N py - 35 -1.644822 3 H s 44 -1.641572 4 H s - 34 -1.090632 3 H s 43 -1.088477 4 H s - 8 -0.263494 1 N px 9 -0.263194 1 N py + 26 3.286402 2 H s 25 2.179110 2 H s + 11 -2.020789 1 N px 12 -2.020789 1 N py + 35 -1.643198 3 H s 44 -1.643197 4 H s + 34 -1.089555 3 H s 43 -1.089555 4 H s + 8 -0.263344 1 N px 9 -0.263344 1 N py Vector 12 Occ=0.000000D+00 E= 1.388523D-01 MO Center= 2.2D-01, 2.2D-01, 2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.845164 3 H s 44 -2.847040 4 H s - 11 2.019633 1 N px 12 -2.021941 1 N py - 34 1.886542 3 H s 43 -1.887786 4 H s - 8 0.263194 1 N px 9 -0.263494 1 N py - 39 0.199470 3 H px 49 -0.199630 4 H py + 35 2.846102 3 H s 44 -2.846103 4 H s + 11 2.020787 1 N px 12 -2.020788 1 N py + 34 1.887164 3 H s 43 -1.887164 4 H s + 8 0.263344 1 N px 9 -0.263344 1 N py + 39 0.199550 3 H px 49 -0.199550 4 H py Vector 13 Occ=0.000000D+00 E= 1.612767D-01 MO Center= -4.7D-01, -4.7D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.042105 3 H s 44 -2.040895 4 H s - 11 0.647354 1 N px 12 -0.646690 1 N py - 39 0.511144 3 H px 49 -0.510913 4 H py - 41 0.300611 3 H pz 50 -0.300433 4 H pz - 5 -0.253525 1 N px 6 0.253265 1 N py + 35 2.041500 3 H s 44 -2.041501 4 H s + 11 0.647022 1 N px 12 -0.647022 1 N py + 39 0.511028 3 H px 49 -0.511028 4 H py + 41 0.300522 3 H pz 50 -0.300522 4 H pz + 5 -0.253395 1 N px 6 0.253395 1 N py Vector 14 Occ=0.000000D+00 E= 1.612767D-01 MO Center= 4.7D-01, 4.7D-01, -4.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.357317 2 H s 35 -1.177612 3 H s - 44 -1.179707 4 H s 11 -0.646688 1 N px - 12 -0.647351 1 N py 30 -0.406443 2 H px - 31 -0.406273 2 H py 32 0.347013 2 H pz - 40 0.270228 3 H py 48 0.270244 4 H px + 26 2.357317 2 H s 35 -1.178660 3 H s + 44 -1.178659 4 H s 11 -0.647020 1 N px + 12 -0.647019 1 N py 30 -0.406358 2 H px + 31 -0.406358 2 H py 32 0.347013 2 H pz + 40 0.270236 3 H py 48 0.270236 4 H px Vector 15 Occ=0.000000D+00 E= 2.273281D-01 - MO Center= 1.2D-06, 1.2D-06, -1.3D-01, r^2= 5.2D+00 + MO Center= 1.3D-06, 1.3D-06, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.522764 1 N s 25 -1.638690 2 H s 34 -1.638687 3 H s 43 -1.638687 4 H s 3 0.480965 1 N s 32 -0.412017 2 H pz 41 -0.412013 3 H pz 50 -0.412013 4 H pz - 26 -0.357383 2 H s 35 -0.357383 3 H s + 26 -0.357383 2 H s 35 -0.357384 3 H s Vector 16 Occ=0.000000D+00 E= 2.331870D-01 - MO Center= 6.9D-02, 6.8D-02, -1.5D-01, r^2= 4.6D+00 + MO Center= 6.9D-02, 6.9D-02, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.860027 2 H pz 40 -0.731609 3 H py - 48 -0.730026 4 H px 11 0.564646 1 N px - 12 0.566503 1 N py 25 0.464532 2 H s - 26 -0.450948 2 H s 50 -0.431238 4 H pz - 41 -0.428793 3 H pz 39 -0.300212 3 H px + 32 0.860028 2 H pz 40 -0.730818 3 H py + 48 -0.730818 4 H px 11 0.565576 1 N px + 12 0.565575 1 N py 25 0.464533 2 H s + 26 -0.450949 2 H s 41 -0.430016 3 H pz + 50 -0.430016 4 H pz 39 -0.300297 3 H px Vector 17 Occ=0.000000D+00 E= 2.331870D-01 - MO Center= -6.9D-02, -6.8D-02, -1.5D-01, r^2= 4.6D+00 + MO Center= -6.9D-02, -6.9D-02, -1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.745512 3 H pz 50 -0.744100 4 H pz - 30 0.640072 2 H px 31 -0.639604 2 H py - 11 -0.566504 1 N px 12 0.564648 1 N py - 40 -0.481058 3 H py 48 0.483457 4 H px - 34 0.402684 3 H s 43 -0.401922 4 H s + 41 0.744807 3 H pz 50 -0.744807 4 H pz + 30 0.639839 2 H px 31 -0.639839 2 H py + 11 -0.565577 1 N px 12 0.565577 1 N py + 40 -0.482258 3 H py 48 0.482258 4 H px + 34 0.402303 3 H s 43 -0.402303 4 H s Vector 18 Occ=0.000000D+00 E= 3.477547D-01 MO Center= 3.3D-07, 3.3D-07, -1.3D-01, r^2= 6.7D+00 @@ -1952,21 +1950,21 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= -1.8D-02, -1.8D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.051929 1 N px 12 2.050987 1 N py - 26 -2.054579 2 H s 32 -1.215123 2 H pz - 35 1.027697 3 H s 44 1.026881 4 H s - 25 -0.930858 2 H s 40 -0.916978 3 H py - 48 -0.917358 4 H px 39 -0.763661 3 H px + 11 2.051458 1 N px 12 2.051458 1 N py + 26 -2.054580 2 H s 32 -1.215123 2 H pz + 35 1.027289 3 H s 44 1.027289 4 H s + 25 -0.930858 2 H s 40 -0.917168 3 H py + 48 -0.917168 4 H px 39 -0.763507 3 H px Vector 21 Occ=0.000000D+00 E= 4.237061D-01 MO Center= 1.8D-02, 1.8D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.050989 1 N px 12 -2.051930 1 N py - 35 1.779084 3 H s 44 -1.779556 4 H s - 41 1.052190 3 H pz 50 -1.052469 4 H pz - 30 -0.884532 2 H px 31 0.884857 2 H py - 40 0.828661 3 H py 48 -0.828241 4 H px + 11 2.051460 1 N px 12 -2.051460 1 N py + 35 1.779320 3 H s 44 -1.779320 4 H s + 41 1.052330 3 H pz 50 -1.052330 4 H pz + 30 -0.884695 2 H px 31 0.884695 2 H py + 40 0.828451 3 H py 48 -0.828451 4 H px Vector 22 Occ=0.000000D+00 E= 4.837831D-01 MO Center= 8.9D-07, 8.9D-07, -3.3D-01, r^2= 5.8D+00 @@ -1982,41 +1980,41 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= 4.3D-01, 4.3D-01, -3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 6.895102 2 H s 34 -3.447684 3 H s - 43 -3.447418 4 H s 30 -2.744338 2 H px - 31 -2.744322 2 H py 39 -1.988107 3 H px - 49 -1.987965 4 H py 8 -1.374036 1 N px - 9 -1.373975 1 N py 26 1.184371 2 H s + 25 6.895102 2 H s 34 -3.447566 3 H s + 43 -3.447536 4 H s 30 -2.744331 2 H px + 31 -2.744330 2 H py 39 -1.988044 3 H px + 49 -1.988028 4 H py 8 -1.374009 1 N px + 9 -1.374002 1 N py 26 1.184371 2 H s Vector 24 Occ=0.000000D+00 E= 5.179393D-01 MO Center= -4.3D-01, -4.3D-01, -3.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 5.971233 3 H s 43 -5.971387 4 H s - 39 3.180925 3 H px 49 -3.181014 4 H py - 8 1.373971 1 N px 9 -1.374032 1 N py - 40 -1.114737 3 H py 48 1.114740 4 H px - 35 1.025680 3 H s 44 -1.025706 4 H s + 34 5.971301 3 H s 43 -5.971319 4 H s + 39 3.180965 3 H px 49 -3.180975 4 H py + 8 1.373998 1 N px 9 -1.374005 1 N py + 40 -1.114738 3 H py 48 1.114738 4 H px + 35 1.025692 3 H s 44 -1.025695 4 H s Vector 25 Occ=0.000000D+00 E= 5.396777D-01 MO Center= 3.7D-05, 3.7D-05, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 8.290339 2 H s 34 -4.144196 3 H s - 43 -4.146141 4 H s 30 -2.245104 2 H px - 31 -2.245315 2 H py 39 -1.780060 3 H px - 49 -1.780741 4 H py 8 -1.158131 1 N px - 9 -1.158445 1 N py 11 -0.864833 1 N px + 25 8.290340 2 H s 34 -4.145173 3 H s + 43 -4.145164 4 H s 30 -2.245210 2 H px + 31 -2.245209 2 H py 39 -1.780402 3 H px + 49 -1.780399 4 H py 8 -1.158289 1 N px + 9 -1.158287 1 N py 11 -0.864950 1 N px Vector 26 Occ=0.000000D+00 E= 5.396779D-01 MO Center= -3.8D-05, -3.8D-05, -1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 7.180223 3 H s 43 -7.179100 4 H s - 39 2.513818 3 H px 49 -2.513336 4 H py - 40 -1.243620 3 H py 48 1.243759 4 H px - 8 1.158449 1 N px 9 -1.158135 1 N py - 11 0.865067 1 N px 12 -0.864833 1 N py + 34 7.179659 3 H s 43 -7.179664 4 H s + 39 2.513576 3 H px 49 -2.513578 4 H py + 40 -1.243690 3 H py 48 1.243689 4 H px + 8 1.158291 1 N px 9 -1.158293 1 N py + 11 0.864949 1 N px 12 -0.864950 1 N py Vector 27 Occ=0.000000D+00 E= 6.796088D-01 MO Center= 2.7D-07, 2.7D-07, 3.1D-01, r^2= 3.5D+00 @@ -2033,20 +2031,20 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.341542 2 H s 19 -1.212143 1 N d -2 - 34 -1.170874 3 H s 43 -1.170667 4 H s - 32 0.996032 2 H pz 40 -0.911046 3 H py - 48 -0.911128 4 H px 20 -0.849280 1 N d -1 - 22 0.849366 1 N d 1 39 -0.731676 3 H px + 34 -1.170771 3 H s 43 -1.170770 4 H s + 32 0.996032 2 H pz 40 -0.911087 3 H py + 48 -0.911087 4 H px 20 -0.849323 1 N d -1 + 22 0.849323 1 N d 1 39 -0.731644 3 H px Vector 29 Occ=0.000000D+00 E= 7.494593D-01 MO Center= -9.7D-03, -9.7D-03, 7.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.027774 3 H s 43 -2.027894 4 H s - 23 -1.212143 1 N d 2 30 0.873132 2 H px - 31 -0.873200 2 H py 41 0.862564 3 H pz - 50 -0.862614 4 H pz 20 -0.849366 1 N d -1 - 22 -0.849279 1 N d 1 40 -0.807532 3 H py + 34 2.027834 3 H s 43 -2.027834 4 H s + 23 -1.212143 1 N d 2 30 0.873166 2 H px + 31 -0.873167 2 H py 41 0.862589 3 H pz + 50 -0.862589 4 H pz 20 -0.849323 1 N d -1 + 22 -0.849322 1 N d 1 40 -0.807486 3 H py Vector 30 Occ=0.000000D+00 E= 8.960981D-01 MO Center= 1.5D-07, 1.5D-07, -1.8D-01, r^2= 2.9D+00 @@ -2062,21 +2060,21 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= -3.7D-02, -3.7D-02, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.433300 2 H s 34 -2.215409 3 H s - 43 -2.217893 4 H s 8 -1.639995 1 N px - 9 -1.641057 1 N py 30 -1.105678 2 H px - 31 -1.105566 2 H py 32 0.841944 2 H pz - 19 0.767132 1 N d -2 39 -0.699789 3 H px + 25 4.433301 2 H s 34 -2.216653 3 H s + 43 -2.216649 4 H s 8 -1.640527 1 N px + 9 -1.640525 1 N py 30 -1.105622 2 H px + 31 -1.105622 2 H py 32 0.841944 2 H pz + 19 0.767132 1 N d -2 39 -0.700223 3 H px Vector 32 Occ=0.000000D+00 E= 9.683287D-01 MO Center= 3.7D-02, 3.7D-02, 1.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 3.840070 3 H s 43 -3.838636 4 H s - 8 1.641057 1 N px 9 -1.639996 1 N py - 39 1.339907 3 H px 49 -1.339454 4 H py - 23 0.767131 1 N d 2 41 0.729281 3 H pz - 50 -0.729009 4 H pz 33 -0.487730 3 H s + 34 3.839352 3 H s 43 -3.839354 4 H s + 8 1.640526 1 N px 9 -1.640527 1 N py + 39 1.339680 3 H px 49 -1.339681 4 H py + 23 0.767131 1 N d 2 41 0.729145 3 H pz + 50 -0.729145 4 H pz 33 -0.487639 3 H s Vector 33 Occ=0.000000D+00 E= 1.090849D+00 MO Center= 1.1D-07, 1.1D-07, 7.7D-02, r^2= 2.5D+00 @@ -2089,24 +2087,24 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 32 0.643238 2 H pz 41 0.643238 3 H pz Vector 34 Occ=0.000000D+00 E= 1.551486D+00 - MO Center= -3.0D-02, -3.2D-02, 9.9D-02, r^2= 2.5D+00 + MO Center= -3.1D-02, -3.1D-02, 9.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.026746 2 H s 34 -2.552612 3 H s - 43 -2.474134 4 H s 8 -2.337852 1 N px - 9 -2.296084 1 N py 19 -1.258242 1 N d -2 - 24 1.178194 2 H s 11 -1.163412 1 N px - 12 -1.142626 1 N py 26 1.050558 2 H s + 25 5.026950 2 H s 34 -2.513485 3 H s + 43 -2.513465 4 H s 8 -2.317068 1 N px + 9 -2.317057 1 N py 19 -1.258293 1 N d -2 + 24 1.178242 2 H s 11 -1.153068 1 N px + 12 -1.153063 1 N py 26 1.050600 2 H s Vector 35 Occ=0.000000D+00 E= 1.551486D+00 - MO Center= 3.0D-02, 3.2D-02, 9.9D-02, r^2= 2.5D+00 + MO Center= 3.1D-02, 3.1D-02, 9.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -4.375945 4 H s 34 4.330636 3 H s - 9 -2.337853 1 N py 8 2.296084 1 N px - 23 -1.258242 1 N d 2 12 -1.163412 1 N py - 11 1.142626 1 N px 49 -1.052659 4 H py - 39 1.042591 3 H px 42 -1.025656 4 H s + 34 4.353461 3 H s 43 -4.353473 4 H s + 8 2.317057 1 N px 9 -2.317068 1 N py + 23 -1.258293 1 N d 2 11 1.153063 1 N px + 12 -1.153068 1 N py 39 1.047666 3 H px + 49 -1.047669 4 H py 33 1.020387 3 H s Vector 36 Occ=0.000000D+00 E= 1.678139D+00 MO Center= -4.2D-08, -4.2D-08, -2.9D-01, r^2= 1.8D+00 @@ -2122,21 +2120,21 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= 2.0D-01, 2.0D-01, -1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.312442 2 H s 43 -2.167383 4 H s - 34 -2.145051 3 H s 19 -1.522930 1 N d -2 - 30 -1.272974 2 H px 31 -1.276772 2 H py - 9 -1.172979 1 N py 8 -1.165986 1 N px - 49 -1.076259 4 H py 39 -1.067935 3 H px + 25 4.312461 2 H s 34 -2.156228 3 H s + 43 -2.156225 4 H s 19 -1.522937 1 N d -2 + 30 -1.274879 2 H px 31 -1.274878 2 H py + 8 -1.169488 1 N px 9 -1.169487 1 N py + 39 -1.072102 3 H px 49 -1.072101 4 H py Vector 38 Occ=0.000000D+00 E= 1.796641D+00 MO Center= -2.0D-01, -2.0D-01, -1.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 3.741127 3 H s 43 -3.728234 4 H s - 23 -1.522929 1 N d 2 39 1.395149 3 H px - 49 -1.388739 4 H py 8 1.172978 1 N px - 9 -1.165985 1 N py 40 -0.836405 3 H py - 48 0.839503 4 H px 38 0.771051 3 H pz + 34 3.734697 3 H s 43 -3.734698 4 H s + 23 -1.522936 1 N d 2 39 1.391950 3 H px + 49 -1.391950 4 H py 8 1.169486 1 N px + 9 -1.169487 1 N py 40 -0.837958 3 H py + 48 0.837958 4 H px 38 0.769726 3 H pz Vector 39 Occ=0.000000D+00 E= 1.844554D+00 MO Center= -1.2D-06, -1.2D-06, -2.7D-01, r^2= 1.8D+00 @@ -2149,47 +2147,47 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 38 -0.677673 3 H pz 47 -0.677673 4 H pz Vector 40 Occ=0.000000D+00 E= 2.027530D+00 - MO Center= 9.8D-02, 9.7D-02, -1.8D-01, r^2= 1.6D+00 + MO Center= 9.7D-02, 9.7D-02, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.387003 2 H s 8 -0.909268 1 N px - 9 -0.912154 1 N py 43 -0.695405 4 H s - 20 0.689924 1 N d -1 34 -0.691598 3 H s - 22 -0.687742 1 N d 1 24 0.661141 2 H s - 37 0.601216 3 H py 45 0.600690 4 H px + 25 1.387005 2 H s 8 -0.910713 1 N px + 9 -0.910712 1 N py 34 -0.693503 3 H s + 43 -0.693502 4 H s 20 0.688834 1 N d -1 + 22 -0.688834 1 N d 1 24 0.661142 2 H s + 37 0.600954 3 H py 45 0.600954 4 H px Vector 41 Occ=0.000000D+00 E= 2.027530D+00 - MO Center= -9.8D-02, -9.7D-02, -1.8D-01, r^2= 1.6D+00 + MO Center= -9.7D-02, -9.7D-02, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.202277 3 H s 43 -1.200080 4 H s - 8 0.912154 1 N px 9 -0.909268 1 N py - 20 0.687741 1 N d -1 22 0.689924 1 N d 1 - 36 0.587350 3 H px 46 -0.586868 4 H py - 33 0.573089 3 H s 42 -0.572041 4 H s + 34 1.201180 3 H s 43 -1.201180 4 H s + 8 0.910712 1 N px 9 -0.910712 1 N py + 20 0.688834 1 N d -1 22 0.688833 1 N d 1 + 36 0.587110 3 H px 46 -0.587110 4 H py + 33 0.572565 3 H s 42 -0.572566 4 H s Vector 42 Occ=0.000000D+00 E= 2.075759D+00 MO Center= 9.7D-02, 9.7D-02, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.229317 2 H s 8 -2.215371 1 N px - 9 -2.215611 1 N py 34 -2.114464 3 H s - 43 -2.114861 4 H s 30 -1.294590 2 H px - 31 -1.294595 2 H py 24 0.940809 2 H s - 39 -0.897757 3 H px 49 -0.897922 4 H py + 25 4.229317 2 H s 8 -2.215493 1 N px + 9 -2.215489 1 N py 34 -2.114665 3 H s + 43 -2.114659 4 H s 30 -1.294593 2 H px + 31 -1.294593 2 H py 24 0.940809 2 H s + 39 -0.897841 3 H px 49 -0.897838 4 H py Vector 43 Occ=0.000000D+00 E= 2.075759D+00 MO Center= -9.7D-02, -9.7D-02, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 3.662813 3 H s 43 -3.662584 4 H s - 8 2.215611 1 N px 9 -2.215371 1 N py - 39 1.523709 3 H px 49 -1.523611 4 H py - 33 0.814791 3 H s 42 -0.814740 4 H s - 20 0.749185 1 N d -1 22 0.749266 1 N d 1 + 34 3.662697 3 H s 43 -3.662700 4 H s + 8 2.215489 1 N px 9 -2.215493 1 N py + 39 1.523659 3 H px 49 -1.523661 4 H py + 33 0.814765 3 H s 42 -0.814766 4 H s + 20 0.749226 1 N d -1 22 0.749225 1 N d 1 Vector 44 Occ=0.000000D+00 E= 2.087333D+00 - MO Center= 8.0D-07, 7.9D-07, -1.3D-01, r^2= 2.1D+00 + MO Center= 8.0D-07, 8.0D-07, -1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 7.294448 1 N s 4 2.898839 1 N s @@ -2199,7 +2197,7 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 39 -0.903726 3 H px 49 -0.903726 4 H py Vector 45 Occ=0.000000D+00 E= 2.351433D+00 - MO Center= -4.2D-08, -4.0D-08, -2.1D-02, r^2= 1.6D+00 + MO Center= -4.1D-08, -4.1D-08, -2.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.629108 1 N s 4 2.576171 1 N s @@ -2212,21 +2210,21 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= -4.1D-02, -4.1D-02, 1.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.377018 2 H s 14 0.937700 1 N d -2 - 34 -0.693311 3 H s 43 -0.683707 4 H s - 8 -0.667948 1 N px 9 -0.662590 1 N py - 17 -0.554633 1 N d 1 15 0.550184 1 N d -1 - 37 0.547925 3 H py 45 0.550396 4 H px + 25 1.377029 2 H s 14 0.937707 1 N d -2 + 34 -0.688515 3 H s 43 -0.688514 4 H s + 8 -0.665275 1 N px 9 -0.665275 1 N py + 15 0.552413 1 N d -1 17 -0.552413 1 N d 1 + 37 0.549165 3 H py 45 0.549165 4 H px Vector 47 Occ=0.000000D+00 E= 2.558617D+00 MO Center= 4.1D-02, 4.1D-02, 1.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.189760 3 H s 43 -1.195305 4 H s - 18 0.937700 1 N d 2 9 -0.667948 1 N py - 8 0.662590 1 N px 15 0.554633 1 N d -1 - 17 0.550184 1 N d 1 27 -0.460553 2 H px - 28 0.460358 2 H py 23 -0.420916 1 N d 2 + 34 1.192542 3 H s 43 -1.192542 4 H s + 18 0.937707 1 N d 2 8 0.665275 1 N px + 9 -0.665275 1 N py 15 0.552413 1 N d -1 + 17 0.552413 1 N d 1 27 -0.460459 2 H px + 28 0.460459 2 H py 23 -0.420919 1 N d 2 Vector 48 Occ=0.000000D+00 E= 2.727221D+00 MO Center= -2.5D-08, -2.5D-08, -1.8D-01, r^2= 1.5D+00 @@ -2242,27 +2240,29 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ MO Center= 6.0D-02, 6.0D-02, 3.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.637350 2 H s 8 -2.391687 1 N px - 9 -2.390224 1 N py 24 2.027231 2 H s - 34 -1.819638 3 H s 43 -1.817711 4 H s - 14 -1.106640 1 N d -2 33 -1.014152 3 H s - 42 -1.013078 4 H s 30 -0.781459 2 H px + 25 3.637350 2 H s 8 -2.390956 1 N px + 9 -2.390955 1 N py 24 2.027231 2 H s + 34 -1.818676 3 H s 43 -1.818674 4 H s + 14 -1.106640 1 N d -2 33 -1.013616 3 H s + 42 -1.013615 4 H s 30 -0.781494 2 H px Vector 50 Occ=0.000000D+00 E= 3.133608D+00 MO Center= -6.0D-02, -6.0D-02, 3.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 3.149481 3 H s 43 -3.150594 4 H s - 8 2.390224 1 N px 9 -2.391687 1 N py - 33 1.755323 3 H s 42 -1.755944 4 H s - 18 -1.106639 1 N d 2 39 0.945489 3 H px - 49 -0.945793 4 H py 36 0.930594 3 H px + 34 3.150037 3 H s 43 -3.150038 4 H s + 8 2.390955 1 N px 9 -2.390957 1 N py + 33 1.755633 3 H s 42 -1.755634 4 H s + 18 -1.106640 1 N d 2 39 0.945641 3 H px + 49 -0.945641 4 H py 36 0.930741 3 H px ----------------------------------- Indirect Spin-Spin Coupling Tensors ----------------------------------- + Spin-spin coupling atoms = 4 + Spin-spin coupling Number of pairs = 6 --------------------------------------------------- Calculating Fermi-Contact and Spin-Dipole Responses @@ -2276,36 +2276,36 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ nalpha = 5 nbeta = 5 variables = 450 - # of vectors = 52 + # of vectors = 39 tolerance = 0.10D-03 level shift = 0.00D+00 max iterations = 50 - max subspace = 520 + max subspace = 390 - Grid_pts file = ./prop_nh3_dat.gridpts.0 + Grid_pts file = /big_scratch/prop_nh3_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 506625431 + Max. records in memory = 2 Max. recs in file = 9649999 - SCF residual: 2.2434885026014682E-005 + SCF residual: 2.2434721612420269E-005 Iterative solution of linear equations No. of variables 450 - No. of equations 52 - Maximum subspace 520 + No. of equations 39 + Maximum subspace 390 Iterations 50 Convergence 1.0D-04 - Start time 26.3 + Start time 9.1 iter nsub residual time ---- ------ -------- --------- - 1 52 8.69D-01 62.5 - 2 104 4.46D-02 99.1 - 3 156 4.10D-03 136.0 - 4 208 1.47D-04 173.6 - 5 260 4.45D-06 211.1 + 1 39 8.69D-01 14.5 + 2 78 4.71D-02 19.9 + 3 117 3.80D-03 25.3 + 4 156 1.62D-04 30.9 + 5 195 4.42D-06 36.3 ---------------------------------------------- Calculating Paramagnetic Spin-Orbit Responses @@ -2319,30 +2319,30 @@ Iterative solution of linear equations nalpha = 5 nbeta = 5 variables = 450 - # of vectors = 12 + # of vectors = 9 tolerance = 0.10D-03 level shift = 0.00D+00 max iterations = 50 - max subspace = 120 + max subspace = 90 - SCF residual: 2.2434885013636651E-005 + SCF residual: 2.2434721609491961E-005 Iterative solution of linear equations No. of variables 450 - No. of equations 12 - Maximum subspace 120 + No. of equations 9 + Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 212.0 + Start time 40.3 iter nsub residual time ---- ------ -------- --------- - 1 12 7.32D-01 220.8 - 2 24 2.48D-02 229.1 - 3 36 4.72D-04 237.9 - 4 48 8.61D-06 246.8 + 1 9 7.31D-01 41.8 + 2 18 2.88D-02 43.3 + 3 27 8.36D-04 44.8 + 4 36 1.43D-05 46.4 ---------------------------------- Indirect Spin-Spin Tensors (in Hz) @@ -2431,7 +2431,7 @@ Iterative solution of linear equations Isotropic = 0.0626 Total Spin-Spin Coupling Tensor (Hz): - 45.7251 0.9125 -1.8143 + 45.7250 0.9125 -1.8143 0.9125 48.8860 0.4861 -2.0129 0.5394 47.0300 @@ -2447,10 +2447,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 45.1359 0.0000 0.0000 - 0.0000 45.1359 0.0000 - 0.0000 0.0000 45.1359 - Isotropic = 45.1359 + 45.1360 0.0000 0.0000 + 0.0000 45.1360 0.0000 + 0.0000 0.0000 45.1360 + Isotropic = 45.1360 Spin-Dipole (SD) Term (Hz): -0.0365 0.0308 0.1694 @@ -2465,7 +2465,7 @@ Iterative solution of linear equations Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): - 5.9793 2.4849 0.7624 + 5.9793 2.4849 0.7623 2.4849 -2.6286 -2.8451 0.9814 -3.6628 2.6009 Isotropic = 1.9839 @@ -2479,59 +2479,13 @@ Iterative solution of linear equations Total Spin-Spin Coupling Tensor (Hz): 48.8860 0.9125 0.4861 0.9125 45.7251 -1.8143 - 0.5394 -2.0129 47.0300 + 0.5394 -2.0129 47.0301 Isotropic Spin-Spin Coupling = 47.2137 Hz - ------------------------------------------------- - Atom 2: 1-H and Atom 1: 14-N - - Respective Nuclear g-factors: 5.585689 & 0.403761 - ------------------------------------------------- - - Fermi Contact (FC) Term (Hz): - 45.1359 0.0000 0.0000 - 0.0000 45.1359 0.0000 - 0.0000 0.0000 45.1359 - Isotropic = 45.1359 - - Spin-Dipole (SD) Term (Hz): - -0.0899 -0.0617 -0.0880 - -0.0617 -0.0899 -0.0880 - 0.4627 0.4627 0.2736 - Isotropic = 0.0312 - - FC - SD Cross Term (Hz): - -0.1985 -0.3079 1.0274 - -0.3079 -0.1985 1.0274 - 1.0274 1.0274 0.3969 - Isotropic = 0.0000 - - Paramagnetic Spin-Orbit Term (Hz): - 1.6754 -4.9698 2.6814 - -4.9698 1.6754 2.6814 - 2.0828 2.0828 2.6009 - Isotropic = 1.9839 - - Diamagnetic Spin-Orbit Term (Hz): - 0.7826 3.5144 -2.1471 - 3.5144 0.7826 -2.1471 - -2.2447 -2.2447 -1.3774 - Isotropic = 0.0626 - - Total Spin-Spin Coupling Tensor (Hz): - 47.3055 -1.8250 1.4736 - -1.8250 47.3055 1.4736 - 1.3282 1.3282 47.0300 - - - Isotropic Spin-Spin Coupling = 47.2136 Hz - - - ------------------------------------------------- Atom 2: 1-H and Atom 3: 1-H @@ -2571,7 +2525,7 @@ Iterative solution of linear equations Total Spin-Spin Coupling Tensor (Hz): -2.2373 11.3385 -4.2305 -4.6361 -13.8460 -11.3349 - 9.3312 -7.7010 -20.7006 + 9.3312 -7.7010 -20.7007 Isotropic Spin-Spin Coupling = -12.2613 Hz @@ -2585,10 +2539,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - -12.4700 0.0000 0.0000 - 0.0000 -12.4700 0.0000 - 0.0000 0.0000 -12.4700 - Isotropic = -12.4700 + -12.4699 0.0000 0.0000 + 0.0000 -12.4699 0.0000 + 0.0000 0.0000 -12.4699 + Isotropic = -12.4699 Spin-Dipole (SD) Term (Hz): 0.6852 1.1122 -0.9795 @@ -2603,7 +2557,7 @@ Iterative solution of linear equations Isotropic = -0.0000 Paramagnetic Spin-Orbit Term (Hz): - 7.9752 -6.0797 -3.3630 + 7.9752 -6.0798 -3.3630 0.1982 -2.2119 -2.3713 -1.7268 3.7351 7.3498 Isotropic = 4.3710 @@ -2615,8 +2569,8 @@ Iterative solution of linear equations Isotropic = -4.7764 Total Spin-Spin Coupling Tensor (Hz): - -13.8460 -4.6361 -11.3349 - 11.3385 -2.2373 -4.2305 + -13.8460 -4.6362 -11.3349 + 11.3385 -2.2372 -4.2305 -7.7010 9.3312 -20.7006 @@ -2624,98 +2578,6 @@ Iterative solution of linear equations - ------------------------------------------------- - Atom 3: 1-H and Atom 1: 14-N - - Respective Nuclear g-factors: 5.585689 & 0.403761 - ------------------------------------------------- - - Fermi Contact (FC) Term (Hz): - 45.1359 0.0000 0.0000 - 0.0000 45.1359 0.0000 - 0.0000 0.0000 45.1359 - Isotropic = 45.1359 - - Spin-Dipole (SD) Term (Hz): - -0.1434 0.0308 0.1202 - 0.0308 -0.0365 -0.0322 - -0.6321 0.1694 0.2736 - Isotropic = 0.0312 - - FC - SD Cross Term (Hz): - -0.4651 0.1540 -1.4034 - 0.1540 0.0682 0.3760 - -1.4034 0.3760 0.3969 - Isotropic = 0.0000 - - Paramagnetic Spin-Orbit Term (Hz): - -2.6286 2.4849 -3.6628 - 2.4849 5.9793 0.9814 - -2.8451 0.7624 2.6009 - Isotropic = 1.9839 - - Diamagnetic Spin-Orbit Term (Hz): - 3.8261 -1.7572 2.9330 - -1.7572 -2.2609 -0.7859 - 3.0663 -0.8216 -1.3774 - Isotropic = 0.0626 - - Total Spin-Spin Coupling Tensor (Hz): - 45.7250 0.9125 -2.0130 - 0.9125 48.8860 0.5394 - -1.8143 0.4861 47.0300 - - - Isotropic Spin-Spin Coupling = 47.2136 Hz - - - - ------------------------------------------------- - Atom 3: 1-H and Atom 2: 1-H - - Respective Nuclear g-factors: 5.585689 & 5.585689 - ------------------------------------------------- - - Fermi Contact (FC) Term (Hz): - -12.4700 0.0000 0.0000 - 0.0000 -12.4700 0.0000 - 0.0000 0.0000 -12.4700 - Isotropic = -12.4700 - - Spin-Dipole (SD) Term (Hz): - 0.9657 1.1122 -0.5935 - -0.9503 0.6852 -1.4736 - 1.2508 -0.9795 0.1910 - Isotropic = 0.6140 - - FC - SD Cross Term (Hz): - 3.7577 0.9049 2.0120 - 0.9049 0.6229 -7.5088 - 2.0120 -7.5088 -4.3805 - Isotropic = -0.0000 - - Paramagnetic Spin-Orbit Term (Hz): - -2.2119 -6.0797 3.7351 - 0.1982 7.9752 -1.7268 - -2.3713 -3.3630 7.3498 - Isotropic = 4.3710 - - Diamagnetic Spin-Orbit Term (Hz): - 7.7213 -0.5735 4.1776 - 11.1856 -10.6594 3.0082 - -5.1220 0.5164 -11.3909 - Isotropic = -4.7764 - - Total Spin-Spin Coupling Tensor (Hz): - -2.2373 -4.6361 9.3312 - 11.3385 -13.8460 -7.7010 - -4.2305 -11.3349 -20.7006 - - - Isotropic Spin-Spin Coupling = -12.2613 Hz - - - ------------------------------------------------- Atom 3: 1-H and Atom 4: 1-H @@ -2723,10 +2585,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - -12.4700 0.0000 0.0000 - 0.0000 -12.4700 0.0000 - 0.0000 0.0000 -12.4700 - Isotropic = -12.4700 + -12.4699 0.0000 0.0000 + 0.0000 -12.4699 0.0000 + 0.0000 0.0000 -12.4699 + Isotropic = -12.4699 Spin-Dipole (SD) Term (Hz): 0.8255 -1.1931 0.2228 @@ -2762,146 +2624,8 @@ Iterative solution of linear equations - ------------------------------------------------- - Atom 4: 1-H and Atom 1: 14-N - Respective Nuclear g-factors: 5.585689 & 0.403761 - ------------------------------------------------- - - Fermi Contact (FC) Term (Hz): - 45.1359 0.0000 0.0000 - 0.0000 45.1359 0.0000 - 0.0000 0.0000 45.1359 - Isotropic = 45.1359 - - Spin-Dipole (SD) Term (Hz): - -0.0365 0.0308 -0.0322 - 0.0308 -0.1434 0.1202 - 0.1694 -0.6321 0.2736 - Isotropic = 0.0312 - - FC - SD Cross Term (Hz): - 0.0682 0.1540 0.3760 - 0.1540 -0.4651 -1.4034 - 0.3760 -1.4034 0.3969 - Isotropic = 0.0000 - - Paramagnetic Spin-Orbit Term (Hz): - 5.9793 2.4849 0.9814 - 2.4849 -2.6286 -3.6628 - 0.7624 -2.8451 2.6009 - Isotropic = 1.9839 - - Diamagnetic Spin-Orbit Term (Hz): - -2.2609 -1.7572 -0.7859 - -1.7572 3.8261 2.9330 - -0.8216 3.0663 -1.3774 - Isotropic = 0.0626 - - Total Spin-Spin Coupling Tensor (Hz): - 48.8860 0.9125 0.5394 - 0.9125 45.7250 -2.0130 - 0.4861 -1.8143 47.0300 - - - Isotropic Spin-Spin Coupling = 47.2136 Hz - - - - ------------------------------------------------- - Atom 4: 1-H and Atom 2: 1-H - - Respective Nuclear g-factors: 5.585689 & 5.585689 - ------------------------------------------------- - - Fermi Contact (FC) Term (Hz): - -12.4700 0.0000 0.0000 - 0.0000 -12.4700 0.0000 - 0.0000 0.0000 -12.4700 - Isotropic = -12.4700 - - Spin-Dipole (SD) Term (Hz): - 0.6852 -0.9503 -1.4736 - 1.1122 0.9657 -0.5935 - -0.9795 1.2508 0.1910 - Isotropic = 0.6140 - - FC - SD Cross Term (Hz): - 0.6229 0.9049 -7.5088 - 0.9049 3.7577 2.0120 - -7.5088 2.0120 -4.3805 - Isotropic = -0.0000 - - Paramagnetic Spin-Orbit Term (Hz): - 7.9752 0.1982 -1.7268 - -6.0797 -2.2119 3.7351 - -3.3630 -2.3713 7.3498 - Isotropic = 4.3710 - - Diamagnetic Spin-Orbit Term (Hz): - -10.6594 11.1856 3.0082 - -0.5735 7.7213 4.1776 - 0.5164 -5.1220 -11.3909 - Isotropic = -4.7764 - - Total Spin-Spin Coupling Tensor (Hz): - -13.8460 11.3385 -7.7010 - -4.6361 -2.2373 9.3312 - -11.3349 -4.2305 -20.7006 - - - Isotropic Spin-Spin Coupling = -12.2613 Hz - - - - ------------------------------------------------- - Atom 4: 1-H and Atom 3: 1-H - - Respective Nuclear g-factors: 5.585689 & 5.585689 - ------------------------------------------------- - - Fermi Contact (FC) Term (Hz): - -12.4700 0.0000 0.0000 - 0.0000 -12.4700 0.0000 - 0.0000 0.0000 -12.4700 - Isotropic = -12.4700 - - Spin-Dipole (SD) Term (Hz): - 0.8255 0.8693 1.5729 - -1.1931 0.8255 0.2228 - 0.2228 1.5729 0.1910 - Isotropic = 0.6140 - - FC - SD Cross Term (Hz): - 2.1903 -1.8099 5.4968 - -1.8099 2.1903 5.4968 - 5.4968 5.4968 -4.3805 - Isotropic = 0.0000 - - Paramagnetic Spin-Orbit Term (Hz): - 2.8817 2.7426 -0.3721 - 9.0205 2.8817 4.0981 - 4.0981 -0.3721 7.3498 - Isotropic = 4.3710 - - Diamagnetic Spin-Orbit Term (Hz): - -1.4691 -16.4917 -4.6940 - -4.7325 -1.4691 2.1138 - 2.1138 -4.6940 -11.3909 - Isotropic = -4.7764 - - Total Spin-Spin Coupling Tensor (Hz): - -8.0416 -14.6896 2.0037 - 1.2850 -8.0416 11.9316 - 11.9316 2.0037 -20.7006 - - - Isotropic Spin-Spin Coupling = -12.2613 Hz - - - - - Task times cpu: 161.2s wall: 224.2s + Task times cpu: 40.0s wall: 40.0s NWChem Input Module @@ -2957,7 +2681,7 @@ Iterative solution of linear equations Charge : 1 Spin multiplicity: 2 Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 + Maximum number of iterations: 50 AO basis - number of functions: 50 number of shells: 24 Convergence on energy requested: 1.00D-07 @@ -2998,7 +2722,7 @@ Iterative solution of linear equations Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters + dE off: 2 iters 50 iters 50 iters Screening Tolerance Information @@ -3048,35 +2772,35 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ Quadratically convergent UKS Convergence threshold : 5.000E-04 - Maximum no. of iterations : 30 + Maximum no. of iterations : 50 Integral*density screening: 1.000E-08 ---------------------------------------------- - Grid_pts file = ./prop_nh3_dat.gridpts.0 + Grid_pts file = /big_scratch/prop_nh3_dat.gridpts.000 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 506625431 + Max. records in memory = 2 Max. recs in file = 9649999 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -56.0822314645 7.64D-01 2.08D-01 179.4 - 2 -56.1588671224 1.56D-01 5.95D-02 180.7 - 3 -56.1635515953 1.48D-02 4.49D-03 182.3 - 4 -56.1636087288 3.09D-03 9.07D-04 184.6 - 5 -56.1636108773 6.36D-04 1.88D-04 186.8 - 6 -56.1636109695 1.33D-04 4.03D-05 188.6 + 1 -56.0822314645 7.64D-01 2.08D-01 48.5 + 2 -56.1588671224 1.56D-01 5.95D-02 49.6 + 3 -56.1635515953 1.48D-02 4.49D-03 51.0 + 4 -56.1636087288 3.09D-03 9.07D-04 53.0 + 5 -56.1636108773 6.36D-04 1.88D-04 54.9 + 6 -56.1636109695 1.33D-04 4.03D-05 56.5 Total DFT energy = -56.163610969483 One electron energy = -95.203470246025 Coulomb energy = 34.942123960075 - Exchange-Corr. energy = -7.698914221642 + Exchange-Corr. energy = -7.698914221641 Nuclear repulsion energy = 11.796649538108 - Numeric. integr. density = 8.999999908688 + Numeric. integr. density = 8.999999908682 - Total iterative time = 9.7s + Total iterative time = 8.4s @@ -3084,13 +2808,13 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.479042D+01 Symmetry=a1 - MO Center= -1.2D-20, -6.6D-20, 1.2D-01, r^2= 2.0D-02 + MO Center= 1.7D-18, -1.5D-18, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.006257 1 N s 3 -0.026709 1 N s Vector 2 Occ=1.000000D+00 E=-1.282845D+00 Symmetry=a1 - MO Center= 2.3D-17, 1.1D-17, -3.4D-02, r^2= 6.4D-01 + MO Center= -4.7D-17, -3.1D-18, -3.4D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.464296 1 N s 3 0.307438 1 N s @@ -3100,27 +2824,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 46 0.032664 4 H py Vector 3 Occ=1.000000D+00 E=-8.606979D-01 Symmetry=e - MO Center= -1.1D-01, -1.1D-01, -2.4D-02, r^2= 8.4D-01 + MO Center= 9.4D-02, 1.2D-01, -2.4D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.380461 1 N px 6 -0.378992 1 N py - 33 -0.328270 3 H s 42 0.327537 4 H s - 34 -0.135062 3 H s 43 0.134761 4 H s - 8 0.108447 1 N px 9 -0.108028 1 N py - 23 0.033428 1 N d 2 39 -0.031179 3 H px + 5 0.399156 1 N px 24 0.378108 2 H s + 6 0.359248 1 N py 33 -0.206285 3 H s + 42 -0.171823 4 H s 25 0.155567 2 H s + 8 0.113776 1 N px 9 0.102401 1 N py + 34 -0.084873 3 H s 43 -0.070694 4 H s Vector 4 Occ=1.000000D+00 E=-8.606979D-01 Symmetry=e - MO Center= 1.1D-01, 1.1D-01, -2.4D-02, r^2= 8.4D-01 + MO Center= -9.4D-02, -1.2D-01, -2.4D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.378992 1 N px 6 0.380461 1 N py - 24 0.378630 2 H s 42 -0.189949 4 H s - 33 -0.188681 3 H s 25 0.155782 2 H s - 8 0.108028 1 N px 9 0.108447 1 N py - 43 -0.078152 4 H s 34 -0.077630 3 H s + 6 0.399156 1 N py 5 -0.359248 1 N px + 42 -0.337399 4 H s 33 0.317503 3 H s + 43 -0.138818 4 H s 34 0.130632 3 H s + 9 0.113776 1 N py 8 -0.102401 1 N px + 23 -0.033382 1 N d 2 49 -0.032110 4 H py Vector 5 Occ=1.000000D+00 E=-7.638066D-01 Symmetry=a1 - MO Center= -4.2D-15, 1.6D-15, 2.3D-01, r^2= 7.0D-01 + MO Center= -5.8D-18, -1.0D-17, 2.3D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.642319 1 N pz 10 0.352122 1 N pz @@ -3129,7 +2853,7 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 42 -0.111012 4 H s 13 0.029116 1 N pz Vector 6 Occ=0.000000D+00 E=-2.474042D-01 Symmetry=a1 - MO Center= 2.6D-13, -2.7D-13, -4.6D-01, r^2= 4.5D+00 + MO Center= -4.3D-17, 6.9D-17, -4.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.590808 1 N s 25 -0.282702 2 H s @@ -3139,27 +2863,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 26 -0.145679 2 H s 35 -0.145679 3 H s Vector 7 Occ=0.000000D+00 E=-1.767524D-01 Symmetry=e - MO Center= 3.0D-01, 5.1D-01, -4.4D-01, r^2= 4.6D+00 + MO Center= 4.1D-01, 4.2D-01, -4.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.010136 2 H s 25 0.714116 2 H s - 35 -0.612995 3 H s 34 -0.433358 3 H s - 44 -0.397140 4 H s 5 -0.313770 1 N px - 8 -0.284661 1 N px 43 -0.280759 4 H s - 6 -0.244851 1 N py 9 -0.222136 1 N py + 26 1.017774 2 H s 25 0.719517 2 H s + 35 -0.514410 3 H s 44 -0.503364 4 H s + 34 -0.363663 3 H s 43 -0.355854 4 H s + 5 -0.283186 1 N px 6 -0.279659 1 N py + 8 -0.256915 1 N px 9 -0.253715 1 N py Vector 8 Occ=0.000000D+00 E=-1.767524D-01 Symmetry=e - MO Center= -3.0D-01, -5.1D-01, -4.4D-01, r^2= 4.6D+00 + MO Center= -4.1D-01, -4.2D-01, -4.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.937115 4 H s 35 -0.812491 3 H s - 43 0.662495 4 H s 34 -0.574391 3 H s - 6 0.313770 1 N py 9 0.284661 1 N py - 5 -0.244851 1 N px 8 -0.222136 1 N px - 42 0.197558 4 H s 33 -0.171285 3 H s + 44 -0.884607 4 H s 35 0.878230 3 H s + 43 -0.625374 4 H s 34 0.620865 3 H s + 6 -0.283186 1 N py 5 0.279659 1 N px + 9 -0.256915 1 N py 8 0.253715 1 N px + 42 -0.186488 4 H s 33 0.185144 3 H s Vector 9 Occ=0.000000D+00 E=-1.216335D-01 Symmetry=a1 - MO Center= 7.5D-13, -7.9D-13, 5.5D-01, r^2= 6.4D+00 + MO Center= 1.0D-17, -2.1D-19, 5.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.112157 1 N pz 4 -0.550275 1 N s @@ -3169,27 +2893,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 26 0.132880 2 H s 35 0.132880 3 H s Vector 10 Occ=0.000000D+00 E=-1.063157D-01 Symmetry=e - MO Center= 3.1D-03, -3.8D-01, 1.3D-01, r^2= 6.3D+00 + MO Center= -2.7D-01, -2.8D-01, 1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.843915 2 H s 11 -0.747555 1 N px - 34 -0.728151 3 H s 26 -0.569001 2 H s - 35 0.490949 3 H s 12 -0.306115 1 N py - 24 0.260021 2 H s 48 -0.257000 4 H px - 33 -0.224353 3 H s 40 -0.172142 3 H py + 25 0.914942 2 H s 26 -0.616890 2 H s + 11 -0.576787 1 N px 12 -0.565563 1 N py + 34 -0.465256 3 H s 43 -0.449685 4 H s + 35 0.313694 3 H s 44 0.303196 4 H s + 24 0.281905 2 H s 48 -0.233709 4 H px Vector 11 Occ=0.000000D+00 E=-1.063157D-01 Symmetry=e - MO Center= -3.1D-03, 3.8D-01, 1.3D-01, r^2= 6.3D+00 + MO Center= 2.7D-01, 2.8D-01, 1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.907633 4 H s 12 0.747555 1 N py - 44 -0.611962 4 H s 34 -0.554071 3 H s - 35 0.373577 3 H s 25 -0.353562 2 H s - 11 -0.306115 1 N px 42 0.279653 4 H s - 26 0.238386 2 H s 30 -0.195512 2 H px + 43 -0.796858 4 H s 34 0.787868 3 H s + 12 -0.576787 1 N py 11 0.565563 1 N px + 44 0.537273 4 H s 35 -0.531212 3 H s + 42 -0.245522 4 H s 33 0.242752 3 H s + 30 0.188240 2 H px 31 -0.187100 2 H py Vector 12 Occ=0.000000D+00 E=-6.679089D-02 Symmetry=a1 - MO Center= 4.3D-11, -5.0D-11, -6.0D-01, r^2= 1.3D+01 + MO Center= 1.7D-17, -5.4D-16, -6.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.092991 1 N s 26 -0.788925 2 H s @@ -3199,27 +2923,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 30 0.151031 2 H px 31 0.151031 2 H py Vector 13 Occ=0.000000D+00 E=-3.172685D-02 Symmetry=e - MO Center= 4.8D-01, -2.0D-01, -5.9D-01, r^2= 1.4D+01 + MO Center= 7.7D-02, 5.2D-01, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 -3.609541 4 H s 26 3.339838 2 H s - 12 -1.795420 1 N py 43 -0.787113 4 H s - 25 0.728301 2 H s 11 -0.354016 1 N px - 50 -0.326481 4 H pz 32 0.302087 2 H pz - 40 -0.284540 3 H py 35 0.269703 3 H s + 26 3.818556 2 H s 35 -3.001061 3 H s + 11 -1.634436 1 N px 25 0.832692 2 H s + 12 -0.823092 1 N py 44 -0.817496 4 H s + 34 -0.654425 3 H s 32 0.345387 2 H pz + 41 -0.271445 3 H pz 48 -0.264671 4 H px Vector 14 Occ=0.000000D+00 E=-3.172685D-02 Symmetry=e - MO Center= -4.8D-01, 2.0D-01, -5.9D-01, r^2= 1.4D+01 + MO Center= -7.7D-02, -5.2D-01, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 4.012225 3 H s 26 -2.239682 2 H s - 11 1.795420 1 N px 44 -1.772543 4 H s - 34 0.874925 3 H s 25 -0.488396 2 H s - 43 -0.386529 4 H s 41 0.362904 3 H pz - 12 -0.354016 1 N py 48 0.276561 4 H px + 44 3.937308 4 H s 35 -2.676626 3 H s + 12 1.634436 1 N py 26 -1.260682 2 H s + 43 0.858588 4 H s 11 -0.823092 1 N px + 34 -0.583678 3 H s 50 0.356128 4 H pz + 25 -0.274910 2 H s 40 0.246120 3 H py Vector 15 Occ=0.000000D+00 E=-1.859322D-02 Symmetry=a1 - MO Center= 5.1D-13, -6.0D-13, -9.2D-02, r^2= 6.6D+00 + MO Center= 4.1D-15, -2.1D-15, -9.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.398069 1 N s 25 -1.183030 2 H s @@ -3229,27 +2953,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 41 -0.392638 3 H pz 50 -0.392638 4 H pz Vector 16 Occ=0.000000D+00 E=-1.492353D-02 Symmetry=e - MO Center= 3.7D-01, 1.5D-02, 7.6D-02, r^2= 6.3D+00 + MO Center= -1.7D-01, -3.3D-01, 7.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.001252 2 H s 44 -1.676764 4 H s - 12 -1.443746 1 N py 40 0.649757 3 H py - 11 -0.633401 1 N px 32 -0.605038 2 H pz - 50 0.506936 4 H pz 48 0.410176 4 H px - 35 -0.324488 3 H s 31 0.177479 2 H py + 44 2.003958 4 H s 35 -1.672080 3 H s + 12 1.273656 1 N py 11 -0.929193 1 N px + 50 -0.605856 4 H pz 41 0.505520 3 H pz + 30 0.475086 2 H px 31 -0.475934 2 H py + 40 -0.413526 3 H py 26 -0.331877 2 H s Vector 17 Occ=0.000000D+00 E=-1.492353D-02 Symmetry=e - MO Center= -3.7D-01, -1.5D-02, 7.6D-02, r^2= 6.3D+00 + MO Center= 1.7D-01, 3.3D-01, 7.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 2.123504 3 H s 11 1.443746 1 N px - 44 -1.342767 4 H s 26 -0.780737 2 H s - 41 -0.641998 3 H pz 12 -0.633401 1 N py - 48 -0.513810 4 H px 30 -0.449373 2 H px - 31 0.447378 2 H py 50 0.405958 4 H pz + 26 2.122361 2 H s 35 -1.348595 3 H s + 11 -1.273656 1 N px 12 -0.929193 1 N py + 44 -0.773766 4 H s 32 -0.641653 2 H pz + 48 0.612959 4 H px 40 0.511118 3 H py + 41 0.407720 3 H pz 50 0.233933 4 H pz Vector 18 Occ=0.000000D+00 E= 1.062914D-01 Symmetry=a1 - MO Center= 1.1D-12, 1.4D-12, 7.0D-02, r^2= 8.5D+00 + MO Center= -4.5D-15, -8.8D-15, 7.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.183307 1 N s 13 -2.206768 1 N pz @@ -3259,7 +2983,7 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 50 0.641956 4 H pz 26 -0.633208 2 H s Vector 19 Occ=0.000000D+00 E= 1.883836D-01 Symmetry=a2 - MO Center= -1.4D-10, -9.4D-11, -2.9D-01, r^2= 4.9D+00 + MO Center= 2.8D-12, 2.8D-12, -2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.455311 3 H py 48 -1.455311 4 H px @@ -3267,27 +2991,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 39 0.389949 3 H px 49 -0.389949 4 H py Vector 20 Occ=0.000000D+00 E= 1.967389D-01 Symmetry=e - MO Center= 4.6D-04, -5.1D-02, 1.1D-01, r^2= 7.7D+00 + MO Center= 4.8D-02, 1.9D-02, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 3.102311 1 N px 26 -2.458800 2 H s - 35 2.122560 3 H s 25 -1.492725 2 H s - 34 1.288595 3 H s 12 1.268848 1 N py - 32 -1.127436 2 H pz 48 -1.052766 4 H px - 41 0.973260 3 H pz 8 0.766821 1 N px + 11 2.808170 1 N px 35 2.534546 3 H s + 44 -1.984257 4 H s 12 -1.829888 1 N py + 34 1.538710 3 H s 43 -1.204632 4 H s + 41 1.162168 3 H pz 50 -0.909843 4 H pz + 30 -0.872292 2 H px 48 -0.850838 4 H px Vector 21 Occ=0.000000D+00 E= 1.967389D-01 Symmetry=e - MO Center= -4.6D-04, 5.1D-02, 1.1D-01, r^2= 7.7D+00 + MO Center= -4.8D-02, -1.9D-02, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.102311 1 N py 44 2.645049 4 H s - 35 -1.613717 3 H s 43 1.605796 4 H s - 11 -1.268848 1 N px 50 1.212837 4 H pz - 26 -1.031332 2 H s 34 -0.979679 3 H s - 40 -0.965764 3 H py 31 -0.912048 2 H py + 12 2.808170 1 N py 26 -2.608932 2 H s + 11 1.829888 1 N px 44 1.781030 4 H s + 25 -1.583869 2 H s 32 -1.196276 2 H pz + 43 1.081254 4 H s 40 -0.976309 3 H py + 35 0.827902 3 H s 50 0.816658 4 H pz Vector 22 Occ=0.000000D+00 E= 2.393662D-01 Symmetry=a1 - MO Center= 3.0D-12, -1.9D-12, -4.1D-01, r^2= 6.8D+00 + MO Center= 4.5D-15, -1.5D-15, -4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 4.195914 1 N s 4 4.165460 1 N s @@ -3297,47 +3021,47 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 31 0.897816 2 H py 32 -0.717210 2 H pz Vector 23 Occ=0.000000D+00 E= 2.406813D-01 Symmetry=e - MO Center= -3.6D-01, 3.6D-01, -4.1D-01, r^2= 4.5D+00 + MO Center= -3.7D-01, 3.6D-01, -4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.181303 3 H px 41 0.774419 3 H pz - 31 0.740560 2 H py 35 0.729384 3 H s - 32 -0.565716 2 H pz 30 0.537327 2 H px - 26 -0.532817 2 H s 22 -0.491939 1 N d 1 - 8 0.464155 1 N px 19 -0.401693 1 N d -2 + 39 1.182254 3 H px 41 0.774950 3 H pz + 31 0.739161 2 H py 35 0.729884 3 H s + 32 -0.564245 2 H pz 30 0.535404 2 H px + 26 -0.531432 2 H s 22 -0.491935 1 N d 1 + 8 0.464151 1 N px 23 0.404073 1 N d 2 Vector 24 Occ=0.000000D+00 E= 2.406813D-01 Symmetry=e - MO Center= 3.6D-01, -3.6D-01, -4.1D-01, r^2= 4.5D+00 + MO Center= 3.7D-01, -3.6D-01, -4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 1.180067 4 H py 50 0.773727 4 H pz - 30 0.742356 2 H px 44 0.728732 4 H s - 32 -0.567606 2 H pz 31 0.539800 2 H py - 26 -0.534597 2 H s 20 0.491939 1 N d -1 - 9 0.464155 1 N py 19 -0.403035 1 N d -2 + 49 1.179099 4 H py 50 0.773184 4 H pz + 30 0.743744 2 H px 44 0.728221 4 H s + 32 -0.569068 2 H pz 31 0.541714 2 H py + 26 -0.535974 2 H s 20 0.491935 1 N d -1 + 9 0.464151 1 N py 19 -0.404073 1 N d -2 Vector 25 Occ=0.000000D+00 E= 2.938495D-01 Symmetry=e - MO Center= -2.1D-02, -2.2D-01, -2.3D-01, r^2= 5.6D+00 + MO Center= -1.4D-01, 1.7D-01, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 9.815286 4 H s 34 -6.438056 3 H s - 49 4.376751 4 H py 25 -3.377231 2 H s - 39 -2.675610 3 H px 31 1.890824 2 H py - 9 1.868373 1 N py 40 1.637853 3 H py - 44 1.385610 4 H s 48 -1.386413 4 H px + 34 9.465896 3 H s 25 -7.452261 2 H s + 39 4.367381 3 H px 30 3.009661 2 H px + 8 2.061471 1 N px 43 -2.013635 4 H s + 31 1.915000 2 H py 11 1.395697 1 N px + 48 1.345416 4 H px 35 1.336287 3 H s Vector 26 Occ=0.000000D+00 E= 2.938495D-01 Symmetry=e - MO Center= 2.1D-02, 2.2D-01, -2.3D-01, r^2= 5.6D+00 + MO Center= 1.4D-01, -1.7D-01, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 9.383871 2 H s 34 -7.616703 3 H s - 39 -3.632432 3 H px 30 -3.379461 2 H px - 31 -2.821663 2 H py 8 -1.868373 1 N px - 43 -1.767168 4 H s 26 1.324708 2 H s - 11 -1.264962 1 N px 49 -1.094306 4 H py + 43 9.767702 4 H s 25 -6.627710 2 H s + 49 4.469556 4 H py 34 -3.139992 3 H s + 31 2.805311 2 H py 9 2.061471 1 N py + 30 1.574464 2 H px 40 1.447591 3 H py + 12 1.395697 1 N py 44 1.378893 4 H s Vector 27 Occ=0.000000D+00 E= 3.657984D-01 Symmetry=a1 - MO Center= 8.9D-13, -9.2D-13, 4.0D-01, r^2= 4.2D+00 + MO Center= -9.2D-15, 7.0D-17, 4.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.590343 1 N s 25 -1.925040 2 H s @@ -3347,27 +3071,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 50 -0.663125 4 H pz 26 -0.354340 2 H s Vector 28 Occ=0.000000D+00 E= 4.407470D-01 Symmetry=e - MO Center= 5.1D-04, 4.5D-03, 3.5D-02, r^2= 3.6D+00 + MO Center= -1.5D-03, 4.2D-03, 3.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 3.056507 4 H s 34 -2.030691 3 H s - 40 1.262640 3 H py 31 1.253793 2 H py - 23 1.176516 1 N d 2 49 1.155174 4 H py - 50 1.062980 4 H pz 25 -1.025817 2 H s - 20 1.002377 1 N d -1 41 -0.706226 3 H pz + 43 3.108995 4 H s 25 -1.653157 2 H s + 34 -1.455838 3 H s 40 1.374931 3 H py + 31 1.339852 2 H py 49 1.258632 4 H py + 20 1.084772 1 N d -1 50 1.081234 4 H pz + 23 1.055709 1 N d 2 19 0.662207 1 N d -2 Vector 29 Occ=0.000000D+00 E= 4.407470D-01 Symmetry=e - MO Center= -5.1D-04, -4.5D-03, 3.5D-02, r^2= 3.6D+00 + MO Center= 1.5D-03, -4.2D-03, 3.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.937095 2 H s 34 -2.356931 3 H s - 48 -1.292564 4 H px 30 -1.193945 2 H px - 39 -1.185098 3 H px 19 -1.176516 1 N d -2 - 32 1.021452 2 H pz 22 1.002377 1 N d 1 - 41 -0.819684 3 H pz 40 -0.647199 3 H py + 34 -2.749430 3 H s 25 2.635508 2 H s + 48 -1.390311 4 H px 30 -1.309091 2 H px + 39 -1.274012 3 H px 22 1.084772 1 N d 1 + 19 -1.055709 1 N d -2 41 -0.956186 3 H pz + 32 0.916567 2 H pz 23 0.662207 1 N d 2 Vector 30 Occ=0.000000D+00 E= 5.815199D-01 Symmetry=a1 - MO Center= 2.0D-10, -2.0D-10, -1.9D-01, r^2= 3.1D+00 + MO Center= 1.2D-14, -1.9D-14, -1.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.700341 1 N s 25 -2.188386 2 H s @@ -3377,27 +3101,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 42 0.815156 4 H s 2 -0.517035 1 N s Vector 31 Occ=0.000000D+00 E= 6.420203D-01 Symmetry=e - MO Center= 2.6D-02, -4.3D-03, 1.6D-01, r^2= 2.7D+00 + MO Center= -2.1D-02, 1.5D-02, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 5.206964 3 H s 43 -2.826650 4 H s - 8 2.401196 1 N px 25 -2.380314 2 H s - 39 1.820259 3 H px 49 -1.034933 4 H py - 41 0.963701 3 H pz 11 0.798271 1 N px - 9 -0.772477 1 N py 31 0.748010 2 H py + 43 4.906525 4 H s 25 -3.979258 2 H s + 9 2.513713 1 N py 49 1.693111 4 H py + 30 1.118275 2 H px 34 -0.927267 3 H s + 31 0.915220 2 H py 50 0.908096 4 H pz + 12 0.835677 1 N py 32 -0.736479 2 H pz Vector 32 Occ=0.000000D+00 E= 6.420203D-01 Symmetry=e - MO Center= -2.6D-02, 4.3D-03, 1.6D-01, r^2= 2.7D+00 + MO Center= 2.1D-02, -1.5D-02, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.638209 2 H s 43 -4.380517 4 H s - 9 -2.401196 1 N py 49 -1.497769 4 H py - 30 -1.256868 2 H px 31 -1.113366 2 H py - 32 0.858437 2 H pz 50 -0.810743 4 H pz - 12 -0.798271 1 N py 8 -0.772477 1 N px + 34 5.130210 3 H s 25 -3.368142 2 H s + 8 2.513713 1 N px 39 1.780395 3 H px + 43 -1.762068 4 H s 31 0.980548 2 H py + 41 0.949496 3 H pz 11 0.835677 1 N px + 30 0.740652 2 H px 49 -0.669159 4 H py Vector 33 Occ=0.000000D+00 E= 7.146738D-01 Symmetry=a1 - MO Center= -1.3D-10, 1.4D-10, -6.2D-03, r^2= 3.3D+00 + MO Center= -3.2D-14, 2.7D-14, -6.2D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.204475 1 N s 10 -2.599019 1 N pz @@ -3407,27 +3131,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 41 0.749517 3 H pz 50 0.749517 4 H pz Vector 34 Occ=0.000000D+00 E= 1.218048D+00 Symmetry=e - MO Center= 5.6D-02, -3.2D-02, 1.2D-01, r^2= 2.7D+00 + MO Center= -6.1D-02, -2.3D-02, 1.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 5.196458 3 H s 8 3.292924 1 N px - 25 -3.184852 2 H s 43 -2.011606 4 H s - 11 1.761412 1 N px 39 1.210601 3 H px - 35 1.156504 3 H s 33 1.137111 3 H s - 23 -1.001270 1 N d 2 41 0.931065 3 H pz + 25 5.124155 2 H s 43 -3.512754 4 H s + 9 -2.788871 1 N py 8 -1.804776 1 N px + 34 -1.611401 3 H s 12 -1.491790 1 N py + 19 -1.232865 1 N d -2 26 1.140412 2 H s + 24 1.121289 2 H s 11 -0.965389 1 N px Vector 35 Occ=0.000000D+00 E= 1.218048D+00 Symmetry=e - MO Center= -5.6D-02, 3.2D-02, 1.2D-01, r^2= 2.7D+00 + MO Center= 6.1D-02, 2.3D-02, 1.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.838952 4 H s 25 -4.161578 2 H s - 9 3.292924 1 N py 12 1.761412 1 N py - 49 1.114878 4 H py 44 1.076938 4 H s - 42 1.058880 4 H s 19 1.001270 1 N d -2 - 26 -0.926185 2 H s 24 -0.910654 2 H s + 34 4.986522 3 H s 43 -3.888775 4 H s + 8 2.788871 1 N px 9 -1.804776 1 N py + 11 1.491790 1 N px 23 -1.232865 1 N d 2 + 39 1.182061 3 H px 35 1.109781 3 H s + 25 -1.097746 2 H s 33 1.091172 3 H s Vector 36 Occ=0.000000D+00 E= 1.346534D+00 Symmetry=a2 - MO Center= 1.9D-09, 1.9D-09, -2.9D-01, r^2= 1.9D+00 + MO Center= 2.0D-09, 2.0D-09, -2.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -0.669108 3 H py 48 0.669108 4 H px @@ -3437,27 +3161,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 39 -0.179287 3 H px 49 0.179287 4 H py Vector 37 Occ=0.000000D+00 E= 1.457185D+00 Symmetry=e - MO Center= -1.4D-01, -2.3D-01, -1.1D-01, r^2= 2.0D+00 + MO Center= 5.3D-02, 2.6D-01, -1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.202907 4 H s 34 -3.686524 3 H s - 49 1.605160 4 H py 23 1.568424 1 N d 2 - 9 1.340848 1 N py 39 -1.347103 3 H px - 8 -1.067788 1 N px 40 0.953394 3 H py - 31 0.829779 2 H py 48 -0.828067 4 H px + 25 4.389081 2 H s 34 -3.340291 3 H s + 39 -1.525446 3 H px 8 -1.510255 1 N px + 19 -1.511305 1 N d -2 30 -1.499648 2 H px + 31 -1.106690 2 H py 43 -1.048790 4 H s + 29 0.841639 2 H pz 9 -0.810662 1 N py Vector 38 Occ=0.000000D+00 E= 1.457185D+00 Symmetry=e - MO Center= 1.4D-01, 2.3D-01, -1.1D-01, r^2= 2.0D+00 + MO Center= -5.3D-02, -2.6D-01, -1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.554965 2 H s 34 -2.724683 3 H s - 43 -1.830281 4 H s 19 -1.568424 1 N d -2 - 30 -1.429110 2 H px 8 -1.340848 1 N px - 39 -1.305495 3 H px 31 -1.275733 2 H py - 9 -1.067788 1 N py 49 -0.970805 4 H py + 43 4.462555 4 H s 34 -3.139556 3 H s + 49 1.752951 4 H py 9 1.510255 1 N py + 23 1.511305 1 N d 2 25 -1.322999 2 H s + 39 -1.091795 3 H px 31 1.044637 2 H py + 40 1.018839 3 H py 47 0.855728 4 H pz Vector 39 Occ=0.000000D+00 E= 1.493412D+00 Symmetry=a1 - MO Center= 6.2D-11, -6.0D-11, -2.6D-01, r^2= 1.9D+00 + MO Center= -2.1D-15, 3.7D-15, -2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.753729 1 N s 4 2.380659 1 N s @@ -3467,27 +3191,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 38 -0.656323 3 H pz 47 -0.656323 4 H pz Vector 40 Occ=0.000000D+00 E= 1.652593D+00 Symmetry=e - MO Center= -1.8D-01, 6.7D-02, -1.8D-01, r^2= 1.7D+00 + MO Center= 1.1D-01, -1.6D-01, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.887502 1 N d 1 34 0.862886 3 H s - 8 0.845182 1 N px 36 0.586940 3 H px - 28 0.556111 2 H py 17 -0.500291 1 N d 1 - 5 0.496200 1 N px 25 -0.465764 2 H s - 33 0.466489 3 H s 41 -0.406465 3 H pz + 20 -0.905600 1 N d -1 9 0.862417 1 N py + 43 0.849755 4 H s 27 0.572591 2 H px + 25 -0.559210 2 H s 46 0.559220 4 H py + 15 0.510493 1 N d -1 6 0.506318 1 N py + 42 0.459389 4 H s 37 -0.437794 3 H py Vector 41 Occ=0.000000D+00 E= 1.652593D+00 Symmetry=e - MO Center= 1.8D-01, -6.7D-02, -1.8D-01, r^2= 1.7D+00 + MO Center= -1.1D-01, 1.6D-01, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.887502 1 N d -1 9 0.845182 1 N py - 43 0.767097 4 H s 25 -0.727466 2 H s - 27 0.572136 2 H px 37 -0.513875 3 H py - 15 0.500291 1 N d -1 6 0.496200 1 N py - 46 0.463215 4 H py 42 0.414703 4 H s + 22 0.905600 1 N d 1 8 0.862417 1 N px + 34 0.813466 3 H s 25 -0.658352 2 H s + 28 0.578662 2 H py 17 -0.510493 1 N d 1 + 36 0.512349 3 H px 5 0.506318 1 N px + 45 -0.484666 4 H px 33 0.439771 3 H s Vector 42 Occ=0.000000D+00 E= 1.720779D+00 Symmetry=a1 - MO Center= -1.3D-12, 1.5D-12, -1.5D-01, r^2= 2.2D+00 + MO Center= 2.7D-13, -2.5D-13, -1.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 7.365211 1 N s 4 2.994822 1 N s @@ -3497,27 +3221,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 39 -0.949013 3 H px 49 -0.949013 4 H py Vector 43 Occ=0.000000D+00 E= 1.724811D+00 Symmetry=e - MO Center= -4.0D-02, 1.1D-01, -1.8D-01, r^2= 1.8D+00 + MO Center= 6.7D-02, 9.3D-02, -1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -3.802397 3 H s 25 3.596635 2 H s - 8 -3.072597 1 N px 39 -1.599042 3 H px - 22 -1.125871 1 N d 1 30 -1.119501 2 H px - 31 -1.088275 2 H py 33 -0.859798 3 H s - 24 0.813271 2 H s 5 0.696171 1 N px + 25 4.262502 2 H s 34 -2.433711 3 H s + 8 -2.397338 1 N px 9 -2.034234 1 N py + 43 -1.828791 4 H s 30 -1.310614 2 H px + 31 -1.305901 2 H py 39 -1.029052 3 H px + 24 0.963837 2 H s 22 -0.878440 1 N d 1 Vector 44 Occ=0.000000D+00 E= 1.724811D+00 Symmetry=e - MO Center= 4.0D-02, -1.1D-01, -1.8D-01, r^2= 1.8D+00 + MO Center= -6.7D-02, -9.3D-02, -1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.271834 4 H s 9 3.072597 1 N py - 25 -2.314112 2 H s 34 -1.957722 3 H s - 49 1.791533 4 H py 20 -1.125871 1 N d -1 - 42 0.965947 4 H s 39 -0.811412 3 H px - 31 0.734518 2 H py 6 -0.696171 1 N py + 43 -3.866061 4 H s 34 3.516809 3 H s + 9 -2.397338 1 N py 8 2.034234 1 N px + 49 -1.616383 4 H py 39 1.468461 3 H px + 20 0.878440 1 N d -1 42 -0.874193 4 H s + 33 0.795221 3 H s 22 0.745390 1 N d 1 Vector 45 Occ=0.000000D+00 E= 1.959318D+00 Symmetry=a1 - MO Center= 2.4D-11, -2.2D-11, 8.0D-03, r^2= 1.6D+00 + MO Center= -4.5D-15, 1.8D-15, 8.0D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.452910 1 N s 4 2.563158 1 N s @@ -3527,27 +3251,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 46 -0.552000 4 H py 24 -0.471686 2 H s Vector 46 Occ=0.000000D+00 E= 2.159303D+00 Symmetry=e - MO Center= 4.9D-02, 6.1D-02, -1.1D-02, r^2= 1.2D+00 + MO Center= -2.2D-02, 7.6D-02, -1.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -1.468617 4 H s 34 1.381098 3 H s - 18 0.928984 1 N d 2 9 -0.848720 1 N py - 8 0.762988 1 N px 15 0.551650 1 N d -1 - 27 -0.505749 2 H px 28 0.502486 2 H py - 17 0.495926 1 N d 1 23 -0.440449 1 N d 2 + 43 1.647478 4 H s 9 1.106028 1 N py + 25 -0.841822 2 H s 34 -0.805656 3 H s + 18 -0.799701 1 N d 2 15 -0.718895 1 N d -1 + 37 -0.596045 3 H py 49 0.507661 4 H py + 14 -0.475321 1 N d -2 27 0.449656 2 H px Vector 47 Occ=0.000000D+00 E= 2.159303D+00 Symmetry=e - MO Center= -4.9D-02, -6.1D-02, -1.1D-02, r^2= 1.2D+00 + MO Center= 2.2D-02, -7.6D-02, -1.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.645284 2 H s 14 0.928984 1 N d -2 - 34 -0.898435 3 H s 8 -0.848720 1 N px - 9 -0.762988 1 N py 43 -0.746849 4 H s - 45 0.619789 4 H px 37 0.584193 3 H py - 17 -0.551650 1 N d 1 15 0.495926 1 N d -1 + 34 -1.437198 3 H s 25 1.416317 2 H s + 8 -1.106028 1 N px 14 0.799701 1 N d -2 + 17 -0.718895 1 N d 1 45 0.689413 4 H px + 39 -0.487964 3 H px 18 -0.475321 1 N d 2 + 30 -0.450460 2 H px 19 -0.379154 1 N d -2 Vector 48 Occ=0.000000D+00 E= 2.343680D+00 Symmetry=a1 - MO Center= -1.0D-12, 2.1D-12, -2.3D-01, r^2= 1.7D+00 + MO Center= 2.1D-15, -3.6D-15, -2.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 5.399281 1 N s 4 2.772525 1 N s @@ -3557,37 +3281,37 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 42 -1.115850 4 H s 36 -0.876303 3 H px Vector 49 Occ=0.000000D+00 E= 2.736988D+00 Symmetry=e - MO Center= -2.1D-02, 9.7D-02, 1.8D-02, r^2= 1.3D+00 + MO Center= 2.8D-02, 9.6D-02, 1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 3.374716 1 N px 25 -3.373306 2 H s - 34 3.285240 3 H s 24 -1.805982 2 H s - 33 1.758834 3 H s 9 0.987622 1 N py - 17 0.986441 1 N d 1 14 0.967473 1 N d -2 - 39 0.935982 3 H px 36 0.892289 3 H px + 25 3.727254 2 H s 8 -3.021426 1 N px + 34 -2.682504 3 H s 24 1.995477 2 H s + 9 -1.798637 1 N py 33 -1.436144 3 H s + 14 -1.068987 1 N d -2 43 -1.044750 4 H s + 17 -0.883173 1 N d 1 31 -0.826037 2 H py Vector 50 Occ=0.000000D+00 E= 2.736988D+00 Symmetry=e - MO Center= 2.1D-02, -9.7D-02, 1.8D-02, r^2= 1.3D+00 + MO Center= -2.8D-02, -9.6D-02, 1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 3.844313 4 H s 9 3.374716 1 N py - 42 2.058148 4 H s 34 -1.998423 3 H s - 25 -1.845890 2 H s 49 1.123094 4 H py - 46 1.076351 4 H py 33 -1.069905 3 H s - 8 -0.987622 1 N px 15 -0.986441 1 N d -1 + 43 3.700675 4 H s 9 3.021426 1 N py + 34 -2.755118 3 H s 42 1.981248 4 H s + 8 -1.798637 1 N px 33 -1.475020 3 H s + 49 1.092140 4 H py 18 1.068987 1 N d 2 + 46 1.048879 4 H py 25 -0.945557 2 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.476839D+01 Symmetry=a1 - MO Center= -1.4D-20, -3.0D-20, 1.2D-01, r^2= 2.0D-02 + MO Center= -6.9D-22, -3.2D-20, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.005681 1 N s Vector 2 Occ=1.000000D+00 E=-1.232650D+00 Symmetry=a1 - MO Center= -1.2D-13, 1.2D-13, -7.6D-02, r^2= 6.5D-01 + MO Center= -1.2D-18, -1.8D-17, -7.6D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.435402 1 N s 3 0.277528 1 N s @@ -3597,27 +3321,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 46 0.033896 4 H py Vector 3 Occ=1.000000D+00 E=-8.418546D-01 Symmetry=e - MO Center= 1.1D-01, -1.1D-01, -3.7D-02, r^2= 8.6D-01 + MO Center= 1.1D-01, 1.1D-01, -3.7D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.518492 1 N py 42 -0.379165 4 H s - 24 0.277516 2 H s 43 -0.171609 4 H s - 9 0.142811 1 N py 25 0.125603 2 H s - 33 0.101650 3 H s 34 0.046006 3 H s - 49 -0.038499 4 H py 19 -0.025856 1 N d -2 + 24 0.392525 2 H s 5 0.366631 1 N px + 6 0.366628 1 N py 33 -0.196264 3 H s + 42 -0.196261 4 H s 25 0.177655 2 H s + 8 0.100983 1 N px 9 0.100982 1 N py + 34 -0.088828 3 H s 43 -0.088827 4 H s Vector 4 Occ=1.000000D+00 E=-8.418546D-01 Symmetry=e - MO Center= -1.1D-01, 1.1D-01, -3.7D-02, r^2= 8.6D-01 + MO Center= -1.1D-01, -1.1D-01, -3.7D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.518492 1 N px 33 -0.379135 3 H s - 24 0.277599 2 H s 34 -0.171595 3 H s - 8 0.142811 1 N px 25 0.125640 2 H s - 42 0.101536 4 H s 43 0.045955 4 H s - 39 -0.038496 3 H px 19 -0.025864 1 N d -2 + 5 0.366628 1 N px 6 -0.366631 1 N py + 33 -0.339936 3 H s 42 0.339938 4 H s + 34 -0.153854 3 H s 43 0.153854 4 H s + 8 0.100982 1 N px 9 -0.100983 1 N py + 23 0.036571 1 N d 2 39 -0.033724 3 H px Vector 5 Occ=0.000000D+00 E=-5.361169D-01 Symmetry=a1 - MO Center= 5.9D-14, 9.6D-18, 2.4D-01, r^2= 9.0D-01 + MO Center= 3.8D-18, -1.0D-18, 2.4D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.547259 1 N pz 10 0.364340 1 N pz @@ -3627,7 +3351,7 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 25 -0.058209 2 H s 34 -0.058209 3 H s Vector 6 Occ=0.000000D+00 E=-2.404043D-01 Symmetry=a1 - MO Center= 2.2D-14, -1.5D-17, -4.3D-01, r^2= 4.7D+00 + MO Center= 6.9D-17, -6.1D-17, -4.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.569229 1 N s 25 -0.265716 2 H s @@ -3637,47 +3361,47 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 35 -0.156391 3 H s 44 -0.156391 4 H s Vector 7 Occ=0.000000D+00 E=-1.683170D-01 Symmetry=e - MO Center= -5.5D-01, 2.6D-01, -4.3D-01, r^2= 5.2D+00 + MO Center= 4.9D-01, -3.5D-01, -4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.134806 3 H s 34 0.672912 3 H s - 26 -0.659041 2 H s 44 -0.475765 4 H s - 25 -0.390795 2 H s 5 0.378268 1 N px - 8 0.348501 1 N px 43 -0.282117 4 H s - 33 0.179238 3 H s 39 -0.139148 3 H px + 44 1.073391 4 H s 26 -0.868524 2 H s + 43 0.636494 4 H s 25 -0.515013 2 H s + 6 0.382464 1 N py 9 0.352366 1 N py + 35 -0.204868 3 H s 42 0.169538 4 H s + 24 -0.137180 2 H s 12 0.133016 1 N py Vector 8 Occ=0.000000D+00 E=-1.683170D-01 Symmetry=e - MO Center= 5.5D-01, -2.6D-01, -4.3D-01, r^2= 5.2D+00 + MO Center= -4.9D-01, 3.5D-01, -4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.035678 4 H s 26 -0.929864 2 H s - 43 0.614131 4 H s 25 -0.551386 2 H s - 6 0.378268 1 N py 9 0.348501 1 N py - 42 0.163581 4 H s 24 -0.146868 2 H s - 12 0.131557 1 N py 49 -0.126567 4 H py + 35 1.121165 3 H s 26 -0.738003 2 H s + 34 0.664823 3 H s 25 -0.437617 2 H s + 5 0.382464 1 N px 44 -0.383162 4 H s + 8 0.352366 1 N px 43 -0.227205 4 H s + 33 0.177083 3 H s 39 -0.137362 3 H px Vector 9 Occ=0.000000D+00 E=-1.037606D-01 Symmetry=e - MO Center= -4.1D-01, -3.6D-02, 1.1D-01, r^2= 5.8D+00 + MO Center= 1.2D-01, 3.9D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.929631 2 H s 12 -0.754204 1 N py - 43 -0.757804 4 H s 26 -0.465091 2 H s - 44 0.379127 4 H s 11 -0.351729 1 N px - 40 -0.283266 3 H py 24 0.268944 2 H s - 42 -0.219234 4 H s 48 -0.200172 4 H px + 43 0.949535 4 H s 34 -0.715164 3 H s + 12 0.711103 1 N py 44 -0.475049 4 H s + 11 -0.432284 1 N px 35 0.357794 3 H s + 42 0.274702 4 H s 25 -0.234371 2 H s + 30 -0.216782 2 H px 33 -0.206898 3 H s Vector 10 Occ=0.000000D+00 E=-1.037606D-01 Symmetry=e - MO Center= 4.1D-01, 3.6D-02, 1.1D-01, r^2= 5.8D+00 + MO Center= -1.2D-01, -3.9D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.974241 3 H s 11 0.754204 1 N px - 43 -0.635927 4 H s 35 -0.487410 3 H s - 12 -0.351729 1 N py 25 -0.338314 2 H s - 44 0.318152 4 H s 33 0.281850 3 H s - 31 -0.216895 2 H py 48 0.202131 4 H px + 25 0.961114 2 H s 11 -0.711103 1 N px + 34 -0.683528 3 H s 26 -0.480842 2 H s + 12 -0.432284 1 N py 35 0.341967 3 H s + 24 0.278052 2 H s 43 -0.277586 4 H s + 48 -0.278687 4 H px 40 -0.221123 3 H py Vector 11 Occ=0.000000D+00 E=-1.035447D-01 Symmetry=a1 - MO Center= -5.4D-12, 5.2D-12, 5.3D-01, r^2= 6.8D+00 + MO Center= -1.6D-15, 1.3D-15, 5.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.223761 1 N pz 4 -0.807029 1 N s @@ -3687,7 +3411,7 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 26 0.156132 2 H s 35 0.156132 3 H s Vector 12 Occ=0.000000D+00 E=-6.317165D-02 Symmetry=a1 - MO Center= 3.5D-13, 6.5D-13, -6.2D-01, r^2= 1.3D+01 + MO Center= -7.5D-15, -1.8D-16, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.317169 1 N s 26 -0.815653 2 H s @@ -3697,47 +3421,47 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 30 0.153948 2 H px 31 0.153948 2 H py Vector 13 Occ=0.000000D+00 E=-2.916197D-02 Symmetry=e - MO Center= 5.1D-01, -3.1D-01, -6.0D-01, r^2= 1.5D+01 + MO Center= -5.9D-01, 2.8D-02, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 3.907300 4 H s 26 -3.312030 2 H s - 12 1.939228 1 N py 43 0.788908 4 H s - 25 -0.668719 2 H s 35 -0.595270 3 H s - 50 0.300269 4 H pz 32 -0.254523 2 H pz - 6 -0.249994 1 N py 49 0.236968 4 H py + 35 4.186338 3 H s 44 -2.482235 4 H s + 11 1.821993 1 N px 26 -1.704103 2 H s + 34 0.845247 3 H s 12 -0.703970 1 N py + 43 -0.501178 4 H s 25 -0.344069 2 H s + 41 0.321712 3 H pz 5 -0.234880 1 N px Vector 14 Occ=0.000000D+00 E=-2.916197D-02 Symmetry=e - MO Center= -5.1D-01, 3.1D-01, -6.0D-01, r^2= 1.5D+01 + MO Center= 5.9D-01, -2.8D-02, -6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 4.168082 3 H s 26 -2.599560 2 H s - 11 1.939228 1 N px 44 -1.568522 4 H s - 34 0.841561 3 H s 25 -0.524867 2 H s - 41 0.320309 3 H pz 43 -0.316694 4 H s - 5 -0.249994 1 N px 39 0.238145 3 H px + 26 3.850102 2 H s 44 -3.400848 4 H s + 12 -1.821993 1 N py 25 0.777359 2 H s + 11 -0.703970 1 N px 43 -0.686652 4 H s + 35 -0.449254 3 H s 32 0.295873 2 H pz + 50 -0.261349 4 H pz 6 0.234880 1 N py Vector 15 Occ=0.000000D+00 E=-1.198327D-02 Symmetry=e - MO Center= -2.5D-01, -2.1D-01, 8.4D-02, r^2= 5.5D+00 + MO Center= -2.8D-01, -1.6D-01, 8.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.558192 3 H s 44 -1.475241 4 H s - 11 1.062213 1 N px 12 -0.966141 1 N py - 41 -0.632404 3 H pz 50 0.598737 4 H pz - 30 -0.498484 2 H px 31 0.495710 2 H py - 48 -0.376405 4 H px 40 0.321205 3 H py + 35 1.621636 3 H s 44 -1.388151 4 H s + 11 1.141478 1 N px 12 -0.871064 1 N py + 41 -0.658152 3 H pz 50 0.563391 4 H pz + 30 -0.497126 2 H px 31 0.489318 2 H py + 48 -0.423772 4 H px 40 0.268401 3 H py Vector 16 Occ=0.000000D+00 E=-1.198327D-02 Symmetry=e - MO Center= 2.5D-01, 2.1D-01, 8.4D-02, r^2= 5.5D+00 + MO Center= 2.8D-01, 1.6D-01, 8.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.751353 2 H s 12 -1.062213 1 N py - 11 -0.966141 1 N px 44 -0.947515 4 H s - 35 -0.803838 3 H s 32 -0.710799 2 H pz - 40 0.599234 3 H py 48 0.566192 4 H px - 50 0.384556 4 H pz 41 0.326244 3 H pz + 26 1.737701 2 H s 12 -1.141478 1 N py + 44 -1.071054 4 H s 11 -0.871064 1 N px + 32 -0.705258 2 H pz 35 -0.666647 3 H s + 40 0.624673 3 H py 48 0.531669 4 H px + 50 0.434695 4 H pz 41 0.270563 3 H pz Vector 17 Occ=0.000000D+00 E=-9.730142D-03 Symmetry=a1 - MO Center= -3.9D-13, -3.4D-13, -6.8D-02, r^2= 6.4D+00 + MO Center= -1.7D-15, 4.6D-15, -6.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.515521 1 N s 25 -1.258901 2 H s @@ -3747,7 +3471,7 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 41 -0.402827 3 H pz 50 -0.402827 4 H pz Vector 18 Occ=0.000000D+00 E= 1.236436D-01 Symmetry=a1 - MO Center= -6.8D-12, 6.8D-12, 6.1D-02, r^2= 8.2D+00 + MO Center= -8.8D-15, -5.8D-15, 6.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.272179 1 N s 13 -2.167763 1 N pz @@ -3757,7 +3481,7 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 50 0.665669 4 H pz 26 -0.634715 2 H s Vector 19 Occ=0.000000D+00 E= 1.873601D-01 Symmetry=a2 - MO Center= -1.1D-10, -2.7D-10, -2.9D-01, r^2= 4.9D+00 + MO Center= 3.2D-12, 2.3D-12, -2.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.455190 3 H py 48 -1.455190 4 H px @@ -3765,27 +3489,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 39 0.389917 3 H px 49 -0.389917 4 H py Vector 20 Occ=0.000000D+00 E= 1.976006D-01 Symmetry=e - MO Center= -5.2D-02, -1.4D-02, 1.1D-01, r^2= 7.6D+00 + MO Center= 8.5D-03, 5.3D-02, 1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.889877 1 N py 26 -2.546037 2 H s - 44 1.861379 4 H s 11 1.672469 1 N px - 25 -1.503068 2 H s 32 -1.175933 2 H pz - 43 1.098876 4 H s 40 -1.006253 3 H py - 50 0.859711 4 H pz 9 0.711181 1 N py + 12 2.974289 1 N py 44 2.577273 4 H s + 35 -1.764184 3 H s 11 -1.517283 1 N px + 43 1.521508 4 H s 50 1.190360 4 H pz + 34 -1.041496 3 H s 40 -0.932943 3 H py + 31 -0.913923 2 H py 26 -0.813089 2 H s Vector 21 Occ=0.000000D+00 E= 1.976006D-01 Symmetry=e - MO Center= 5.2D-02, 1.4D-02, 1.1D-01, r^2= 7.6D+00 + MO Center= -8.5D-03, -5.3D-02, 1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.889877 1 N px 35 2.544623 3 H s - 44 -1.865243 4 H s 12 -1.672469 1 N py - 34 1.502233 3 H s 41 1.175280 3 H pz - 43 -1.101157 4 H s 30 -0.900559 2 H px - 48 -0.900179 4 H px 50 -0.861496 4 H pz + 11 2.974289 1 N px 26 -2.506541 2 H s + 35 1.957426 3 H s 12 1.517283 1 N py + 25 -1.479751 2 H s 32 -1.157691 2 H pz + 34 1.155578 3 H s 48 -1.029175 4 H px + 41 0.904073 3 H pz 8 0.731954 1 N px Vector 22 Occ=0.000000D+00 E= 2.455019D-01 Symmetry=a1 - MO Center= -1.4D-13, -5.9D-14, -4.1D-01, r^2= 6.6D+00 + MO Center= -3.1D-15, -2.5D-15, -4.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 4.272481 1 N s 4 4.069777 1 N s @@ -3795,47 +3519,47 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 31 0.901352 2 H py 32 -0.732420 2 H pz Vector 23 Occ=0.000000D+00 E= 2.492536D-01 Symmetry=e - MO Center= -4.7D-01, 2.0D-01, -4.0D-01, r^2= 4.5D+00 + MO Center= -5.0D-01, 1.2D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.319627 3 H px 35 0.810386 3 H s - 41 0.776435 3 H pz 31 0.681702 2 H py - 49 -0.636147 4 H py 34 0.607891 3 H s - 8 0.533469 1 N px 23 0.500000 1 N d 2 - 26 -0.454548 2 H s 22 -0.437042 1 N d 1 + 39 1.328046 3 H px 35 0.812261 3 H s + 41 0.778231 3 H pz 49 -0.736065 4 H py + 31 0.616577 2 H py 34 0.609297 3 H s + 23 0.527697 1 N d 2 8 0.522328 1 N px + 22 -0.427914 1 N d 1 44 -0.418565 4 H s Vector 24 Occ=0.000000D+00 E= 2.492536D-01 Symmetry=e - MO Center= 4.7D-01, -2.0D-01, -4.0D-01, r^2= 4.5D+00 + MO Center= 5.0D-01, -1.2D-01, -4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 1.166375 4 H py 30 0.898469 2 H px - 44 0.730310 4 H s 31 0.712019 2 H py - 50 0.699713 4 H pz 26 -0.673320 2 H s - 32 -0.645111 2 H pz 43 0.547824 4 H s - 9 0.533469 1 N py 25 -0.505074 2 H s + 49 1.106038 4 H py 30 0.930594 2 H px + 31 0.769105 2 H py 26 -0.710617 2 H s + 44 0.696259 4 H s 32 -0.680846 2 H pz + 50 0.667089 4 H pz 25 -0.533052 2 H s + 19 -0.527697 1 N d -2 9 0.522328 1 N py Vector 25 Occ=0.000000D+00 E= 2.975437D-01 Symmetry=e - MO Center= 2.7D-02, -1.9D-01, -2.3D-01, r^2= 5.6D+00 + MO Center= -1.7D-01, 9.6D-02, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 10.113905 4 H s 34 -5.598426 3 H s - 25 -4.515479 2 H s 49 4.489867 4 H py - 31 2.232707 2 H py 39 -2.237240 3 H px - 9 1.999169 1 N py 40 1.634143 3 H py - 44 1.383502 4 H s 12 1.342813 1 N py + 34 10.051359 3 H s 25 -6.138841 2 H s + 39 4.520495 3 H px 43 -3.912518 4 H s + 30 2.678054 2 H px 8 2.089496 1 N px + 48 1.535743 4 H px 49 -1.458025 4 H py + 11 1.403485 1 N px 35 1.374946 3 H s Vector 26 Occ=0.000000D+00 E= 2.975437D-01 Symmetry=e - MO Center= -2.7D-02, 1.9D-01, -2.3D-01, r^2= 5.6D+00 + MO Center= 1.7D-01, -9.6D-02, -2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 9.071518 2 H s 34 -8.446278 3 H s - 39 -3.937001 3 H px 30 -3.338438 2 H px - 31 -2.582821 2 H py 8 -1.999169 1 N px - 11 -1.342813 1 N px 26 1.240911 2 H s - 35 -1.155384 3 H s 48 -1.081278 4 H px + 43 9.347417 4 H s 25 -8.062048 2 H s + 49 4.287118 4 H py 31 3.144808 2 H py + 30 2.117538 2 H px 9 2.089496 1 N py + 12 1.403485 1 N py 40 1.302366 3 H py + 34 -1.285369 3 H s 44 1.278652 4 H s Vector 27 Occ=0.000000D+00 E= 3.944536D-01 Symmetry=a1 - MO Center= 7.6D-12, -7.6D-12, 3.6D-01, r^2= 4.1D+00 + MO Center= -1.8D-15, -6.2D-15, 3.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.507971 1 N s 25 -1.942112 2 H s @@ -3845,27 +3569,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 50 -0.687224 4 H pz 26 -0.343378 2 H s Vector 28 Occ=0.000000D+00 E= 4.534090D-01 Symmetry=e - MO Center= 2.6D-03, -6.3D-03, 4.1D-02, r^2= 3.5D+00 + MO Center= 1.8D-03, -6.6D-03, 4.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 2.811065 4 H s 25 -1.566484 2 H s - 40 1.338414 3 H py 31 1.285786 2 H py - 34 -1.244581 3 H s 49 1.178084 4 H py - 20 1.132963 1 N d -1 50 1.075821 4 H pz - 23 1.009459 1 N d 2 19 0.675329 1 N d -2 + 43 2.817202 4 H s 25 -1.407999 2 H s + 34 -1.409203 3 H s 40 1.314715 3 H py + 31 1.272449 2 H py 49 1.156843 4 H py + 20 1.115599 1 N d -1 50 1.078169 4 H pz + 23 1.051961 1 N d 2 19 0.607004 1 N d -2 Vector 29 Occ=0.000000D+00 E= 4.534090D-01 Symmetry=e - MO Center= -2.6D-03, 6.3D-03, 4.1D-02, r^2= 3.5D+00 + MO Center= -1.8D-03, 6.6D-03, 4.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -2.527379 3 H s 25 2.341529 2 H s - 48 -1.356771 4 H px 30 -1.249070 2 H px - 39 -1.196442 3 H px 22 1.132963 1 N d 1 - 19 -1.009459 1 N d -2 41 -0.967251 3 H pz - 32 0.896125 2 H pz 23 0.675329 1 N d 2 + 25 2.440116 2 H s 34 -2.439421 3 H s + 48 -1.339162 4 H px 30 -1.223555 2 H px + 39 -1.181290 3 H px 22 1.115599 1 N d 1 + 19 -1.051961 1 N d -2 32 0.933855 2 H pz + 41 -0.933589 3 H pz 23 0.607004 1 N d 2 Vector 30 Occ=0.000000D+00 E= 5.900128D-01 Symmetry=a1 - MO Center= 1.8D-10, -1.8D-10, -2.0D-01, r^2= 3.2D+00 + MO Center= 1.2D-14, -8.8D-15, -2.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.903193 1 N s 25 -2.243055 2 H s @@ -3875,27 +3599,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 42 0.814266 4 H s 21 0.544471 1 N d 0 Vector 31 Occ=0.000000D+00 E= 6.519070D-01 Symmetry=e - MO Center= 2.7D-02, -1.3D-02, 1.7D-01, r^2= 2.7D+00 + MO Center= 1.4D-02, 2.7D-02, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 5.036427 3 H s 25 -2.928209 2 H s - 8 2.439643 1 N px 43 -2.108217 4 H s - 39 1.743768 3 H px 41 0.948074 3 H pz - 31 0.876209 2 H py 11 0.797823 1 N px - 49 -0.785974 4 H py 5 -0.616931 1 N px + 43 4.721455 4 H s 34 -3.933366 3 H s + 9 2.000974 1 N py 49 1.661118 4 H py + 8 -1.455785 1 N px 39 -1.403340 3 H px + 50 0.888783 4 H pz 25 -0.788089 2 H s + 23 -0.742977 1 N d 2 41 -0.740430 3 H pz Vector 32 Occ=0.000000D+00 E= 6.519070D-01 Symmetry=e - MO Center= -2.7D-02, 1.3D-02, 1.7D-01, r^2= 2.7D+00 + MO Center= -1.4D-02, -2.7D-02, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.598385 4 H s 25 -4.124962 2 H s - 9 2.439643 1 N py 49 1.572522 4 H py - 30 1.142297 2 H px 31 0.955352 2 H py - 50 0.865616 4 H pz 12 0.797823 1 N py - 32 -0.776497 2 H pz 6 -0.616931 1 N py + 25 4.996863 2 H s 34 -3.180937 3 H s + 8 -2.000974 1 N px 43 -1.815926 4 H s + 9 -1.455785 1 N py 31 -1.295673 2 H py + 30 -1.245359 2 H px 39 -1.058875 3 H px + 32 0.940627 2 H pz 19 0.742977 1 N d -2 Vector 33 Occ=0.000000D+00 E= 7.798655D-01 Symmetry=a1 - MO Center= -9.7D-11, 9.7D-11, 5.3D-02, r^2= 2.9D+00 + MO Center= -2.7D-14, 2.7D-14, 5.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.849093 1 N s 10 -2.577044 1 N pz @@ -3905,27 +3629,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 32 0.693723 2 H pz 41 0.693723 3 H pz Vector 34 Occ=0.000000D+00 E= 1.223764D+00 Symmetry=e - MO Center= 4.6D-02, 4.0D-02, 1.2D-01, r^2= 2.7D+00 + MO Center= -2.8D-03, -6.1D-02, 1.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 4.602890 3 H s 43 -4.433955 4 H s - 8 2.412771 1 N px 9 -2.261426 1 N py - 11 1.288970 1 N px 23 -1.264918 1 N d 2 - 12 -1.208117 1 N py 39 1.098313 3 H px - 49 -1.061361 4 H py 35 1.022751 3 H s + 25 4.867602 2 H s 34 -4.067015 3 H s + 8 -3.025158 1 N px 11 -1.616124 1 N px + 9 -1.335639 1 N py 19 -1.180107 1 N d -2 + 26 1.081570 2 H s 24 1.066633 2 H s + 39 -0.922679 3 H px 35 -0.903681 3 H s Vector 35 Occ=0.000000D+00 E= 1.223764D+00 Symmetry=e - MO Center= -4.6D-02, -4.0D-02, 1.2D-01, r^2= 2.7D+00 + MO Center= 2.8D-03, 6.1D-02, 1.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.217425 2 H s 43 -2.755014 4 H s - 34 -2.462411 3 H s 9 -2.412771 1 N py - 8 -2.261426 1 N px 12 -1.288970 1 N py - 19 -1.264918 1 N d -2 11 -1.208117 1 N px - 26 1.159300 2 H s 24 1.143289 2 H s + 43 5.158403 4 H s 34 -3.272531 3 H s + 9 3.025158 1 N py 25 -1.885873 2 H s + 12 1.616124 1 N py 8 -1.335639 1 N px + 49 1.213691 4 H py 23 1.180107 1 N d 2 + 44 1.146185 4 H s 42 1.130356 4 H s Vector 36 Occ=0.000000D+00 E= 1.346005D+00 Symmetry=a2 - MO Center= -2.5D-09, -2.9D-09, -2.9D-01, r^2= 1.9D+00 + MO Center= 2.0D-09, 2.0D-09, -2.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -0.669371 3 H py 48 0.669371 4 H px @@ -3935,27 +3659,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 39 -0.179357 3 H px 49 0.179357 4 H py Vector 37 Occ=0.000000D+00 E= 1.465092D+00 Symmetry=e - MO Center= 4.7D-02, -2.6D-01, -1.1D-01, r^2= 2.0D+00 + MO Center= -2.6D-01, -8.2D-02, -1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.534923 4 H s 34 -2.439766 3 H s - 25 -2.095157 2 H s 49 1.819467 4 H py - 9 1.611543 1 N py 23 1.394630 1 N d 2 - 31 1.219314 2 H py 40 1.043332 3 H py - 47 0.885014 4 H pz 39 -0.775843 3 H px + 34 4.354188 3 H s 43 -3.288227 4 H s + 39 1.687371 3 H px 23 -1.528145 1 N d 2 + 8 1.442101 1 N px 49 -1.156402 4 H py + 25 -1.065961 2 H s 48 0.992841 4 H px + 30 0.972696 2 H px 9 -0.880898 1 N py Vector 38 Occ=0.000000D+00 E= 1.465092D+00 Symmetry=e - MO Center= -4.7D-02, 2.6D-01, -1.1D-01, r^2= 2.0D+00 + MO Center= 2.6D-01, 8.2D-02, -1.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.026839 2 H s 34 -3.827878 3 H s - 39 -1.678077 3 H px 8 -1.611543 1 N px - 30 -1.502094 2 H px 19 -1.394630 1 N d -2 - 48 -0.901942 4 H px 31 -0.877446 2 H py - 29 0.785859 2 H pz 38 -0.747031 3 H pz + 25 4.412351 2 H s 43 -3.129325 4 H s + 19 -1.528145 1 N d -2 31 -1.462576 2 H py + 9 -1.442101 1 N py 49 -1.442431 4 H py + 34 -1.283026 3 H s 30 -1.144772 2 H px + 8 -0.880898 1 N px 29 0.861094 2 H pz Vector 39 Occ=0.000000D+00 E= 1.509885D+00 Symmetry=a1 - MO Center= 5.8D-11, -5.8D-11, -2.8D-01, r^2= 1.9D+00 + MO Center= -4.2D-15, 5.6D-15, -2.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.777253 1 N s 4 2.316969 1 N s @@ -3965,47 +3689,47 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 38 -0.672858 3 H pz 47 -0.672858 4 H pz Vector 40 Occ=0.000000D+00 E= 1.679009D+00 Symmetry=e - MO Center= -1.7D-01, -1.4D-01, -1.9D-01, r^2= 1.6D+00 + MO Center= 1.8D-01, 1.2D-01, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.647856 3 H px 46 -0.629085 4 H py - 22 0.612656 1 N d 1 34 0.600900 3 H s - 43 -0.571002 4 H s 20 0.560803 1 N d -1 - 8 0.555619 1 N px 9 -0.508593 1 N py - 5 0.422692 1 N px 33 0.405462 3 H s + 25 0.673450 2 H s 20 0.646193 1 N d -1 + 9 -0.586033 1 N py 37 0.533669 3 H py + 22 -0.521806 1 N d 1 27 -0.519453 2 H px + 45 0.512575 4 H px 8 -0.473227 1 N px + 24 0.454415 2 H s 6 -0.445830 1 N py Vector 41 Occ=0.000000D+00 E= 1.679009D+00 Symmetry=e - MO Center= 1.7D-01, 1.4D-01, -1.9D-01, r^2= 1.6D+00 + MO Center= -1.8D-01, -1.2D-01, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.676598 2 H s 20 0.612656 1 N d -1 - 22 -0.560803 1 N d 1 9 -0.555619 1 N py - 37 0.529964 3 H py 45 0.521171 4 H px - 8 -0.508593 1 N px 27 -0.498852 2 H px - 28 -0.466186 2 H py 24 0.456539 2 H s + 36 0.658015 3 H px 22 0.646193 1 N d 1 + 34 0.619084 3 H s 46 -0.612985 4 H py + 8 0.586033 1 N px 43 -0.547365 4 H s + 20 0.521806 1 N d -1 9 -0.473227 1 N py + 5 0.445830 1 N px 28 0.419043 2 H py Vector 42 Occ=0.000000D+00 E= 1.733418D+00 Symmetry=e - MO Center= -2.2D-02, 7.5D-02, -1.8D-01, r^2= 1.8D+00 + MO Center= -7.1D-02, 3.3D-02, -1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -3.910650 3 H s 25 3.868116 2 H s - 8 -3.193096 1 N px 39 -1.606394 3 H px - 22 -1.172695 1 N d 1 30 -1.177824 2 H px - 31 -1.138410 2 H py 33 -0.898970 3 H s - 24 0.889192 2 H s 9 -0.823257 1 N py + 34 4.473929 3 H s 8 3.247790 1 N px + 25 -2.578475 2 H s 43 -1.895454 4 H s + 39 1.831034 3 H px 22 1.192782 1 N d 1 + 33 1.028455 3 H s 30 0.803749 2 H px + 49 -0.762351 4 H py 31 0.740245 2 H py Vector 43 Occ=0.000000D+00 E= 1.733418D+00 Symmetry=e - MO Center= 2.2D-02, -7.5D-02, -1.8D-01, r^2= 1.8D+00 + MO Center= 7.1D-02, -3.3D-02, -1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 4.491073 4 H s 9 3.193096 1 N py - 25 -2.282372 2 H s 34 -2.208700 3 H s - 49 1.836934 4 H py 20 -1.172695 1 N d -1 - 42 1.032396 4 H s 39 -0.890975 3 H px - 8 -0.823257 1 N px 31 0.716743 2 H py + 43 4.071707 4 H s 25 -3.677365 2 H s + 9 3.247790 1 N py 49 1.671274 4 H py + 20 -1.192782 1 N d -1 31 1.123270 2 H py + 30 1.078742 2 H px 42 0.935993 4 H s + 24 -0.845343 2 H s 37 -0.672625 3 H py Vector 44 Occ=0.000000D+00 E= 1.751072D+00 Symmetry=a1 - MO Center= 7.1D-12, -7.0D-12, -1.4D-01, r^2= 2.2D+00 + MO Center= -1.2D-14, 1.2D-14, -1.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 7.390724 1 N s 4 3.034615 1 N s @@ -4015,7 +3739,7 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 39 -0.938047 3 H px 49 -0.938047 4 H py Vector 45 Occ=0.000000D+00 E= 2.008792D+00 Symmetry=a1 - MO Center= 2.0D-11, -2.0D-11, -6.2D-03, r^2= 1.6D+00 + MO Center= -3.6D-16, 2.4D-15, -6.2D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.541730 1 N s 4 2.637805 1 N s @@ -4025,27 +3749,27 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 46 -0.615837 4 H py 24 -0.533377 2 H s Vector 46 Occ=0.000000D+00 E= 2.189401D+00 Symmetry=e - MO Center= -6.6D-02, 9.4D-03, -5.4D-04, r^2= 1.2D+00 + MO Center= -6.3D-02, 2.0D-02, -5.4D-04, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.286777 2 H s 43 -1.200769 4 H s - 9 -0.918647 1 N py 14 0.845194 1 N d -2 - 15 0.715340 1 N d -1 37 0.652065 3 H py - 49 -0.424975 4 H py 18 0.422741 1 N d 2 - 31 -0.408179 2 H py 19 -0.382380 1 N d -2 + 43 -1.261244 4 H s 25 1.230178 2 H s + 9 -0.940495 1 N py 14 0.808018 1 N d -2 + 15 0.732352 1 N d -1 37 0.652825 3 H py + 18 0.490071 1 N d 2 49 -0.437153 4 H py + 31 -0.413744 2 H py 19 -0.365561 1 N d -2 Vector 47 Occ=0.000000D+00 E= 2.189401D+00 Symmetry=e - MO Center= 6.6D-02, -9.4D-03, -5.4D-04, r^2= 1.2D+00 + MO Center= 6.3D-02, -2.0D-02, -5.4D-04, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.436185 3 H s 8 0.918647 1 N px - 18 0.845194 1 N d 2 43 -0.792578 4 H s - 17 0.715340 1 N d 1 25 -0.643608 2 H s - 45 -0.543293 4 H px 39 0.440253 3 H px - 28 0.431401 2 H py 14 -0.422741 1 N d -2 + 34 1.438423 3 H s 8 0.940495 1 N px + 18 0.808018 1 N d 2 25 -0.746116 2 H s + 17 0.732352 1 N d 1 43 -0.692307 4 H s + 45 -0.570961 4 H px 14 -0.490071 1 N d -2 + 39 0.448652 3 H px 28 0.413206 2 H py Vector 48 Occ=0.000000D+00 E= 2.376040D+00 Symmetry=a1 - MO Center= -3.7D-12, 3.5D-12, -1.9D-01, r^2= 1.6D+00 + MO Center= 3.4D-15, 5.0D-15, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 5.232197 1 N s 4 2.590848 1 N s @@ -4055,24 +3779,24 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ 42 -1.085112 4 H s 16 -0.949448 1 N d 0 Vector 49 Occ=0.000000D+00 E= 2.764744D+00 Symmetry=e - MO Center= -6.7D-04, 9.3D-02, 2.7D-02, r^2= 1.3D+00 + MO Center= -3.4D-02, 8.6D-02, 2.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -3.511309 2 H s 8 3.223394 1 N px - 34 3.028181 3 H s 24 -1.884551 2 H s - 33 1.625252 3 H s 9 1.321486 1 N py - 14 1.006418 1 N d -2 17 0.974224 1 N d 1 - 39 0.859261 3 H px 36 0.816989 3 H px + 8 3.410439 1 N px 34 3.398224 3 H s + 25 -3.184153 2 H s 33 1.823857 3 H s + 24 -1.708963 2 H s 17 1.030756 1 N d 1 + 39 0.974018 3 H px 36 0.928434 3 H px + 14 0.912648 1 N d -2 31 0.744909 2 H py Vector 50 Occ=0.000000D+00 E= 2.764744D+00 Symmetry=e - MO Center= 6.7D-04, -9.3D-02, 2.7D-02, r^2= 1.3D+00 + MO Center= 3.4D-02, -8.6D-02, 2.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 3.775576 4 H s 9 3.223394 1 N py - 34 -2.306189 3 H s 42 2.026385 4 H s - 25 -1.469387 2 H s 8 -1.321486 1 N px - 33 -1.237752 3 H s 49 1.108858 4 H py - 46 1.063281 4 H py 18 1.006418 1 N d 2 + 43 3.800337 4 H s 9 3.410439 1 N py + 25 -2.085559 2 H s 42 2.039675 4 H s + 34 -1.714777 3 H s 24 -1.119338 2 H s + 49 1.108306 4 H py 46 1.060944 4 H py + 15 -1.030756 1 N d -1 33 -0.920336 3 H s ---------------------- @@ -4109,9 +3833,9 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ Orientation of the principal axis of Hyperfine Tensor w.r.t absolute (molecular) frame -------------------------------------------------------------------------------------------------------------------------- - 0.924107 -0.382134 -0.000000 - 0.382134 0.924107 0.000000 - 0.000000 -0.000000 1.000000 + 1.000000 0.000000 -0.000000 + 0.000000 1.000000 0.000000 + -0.000000 0.000000 1.000000 ------------------------------------------------------------ @@ -4126,7 +3850,7 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ Principal Comp. of -hf- tensor (au) Anisotropic -hfcc- (MHz) Anisotropic -hfcc- (Gauss) -------------------------------------------------------------------------------------------------------------------------- - -0.090423 0.122300 -0.031878 -48.245204 65.253642 -17.008438 -17.215059 23.284083 -6.069023 + -0.090423 0.122300 -0.031878 -48.245204 65.253642 -17.008438 -17.215060 23.284083 -6.069023 Orientation of the principal axis of Hyperfine Tensor w.r.t absolute (molecular) frame -------------------------------------------------------------------------------------------------------------------------- @@ -4147,7 +3871,7 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ Principal Comp. of -hf- tensor (au) Anisotropic -hfcc- (MHz) Anisotropic -hfcc- (Gauss) -------------------------------------------------------------------------------------------------------------------------- - 0.122300 -0.090423 -0.031878 65.253642 -48.245204 -17.008438 23.284083 -17.215059 -6.069023 + 0.122300 -0.090423 -0.031878 65.253642 -48.245204 -17.008438 23.284083 -17.215060 -6.069023 Orientation of the principal axis of Hyperfine Tensor w.r.t absolute (molecular) frame -------------------------------------------------------------------------------------------------------------------------- @@ -4178,7 +3902,7 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ - Task times cpu: 9.9s wall: 13.2s + Task times cpu: 9.0s wall: 9.0s NWChem Input Module @@ -4190,24 +3914,13 @@ property calculation for (NH3) - DFT(B3LYP)/aug-cc-pVDZ No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 6382 6382 1.38e+06 1.54e+05 9.10e+05 5590 0 3693 -number of processes/call -2.97e+12 3.97e+13 -3.99e+12 0.00e+00 0.00e+00 -bytes total: 2.25e+09 1.68e+08 2.29e+09 0.00e+00 0.00e+00 2.95e+04 -bytes remote: 6.83e+08 2.76e+07 1.37e+09 -8.96e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 12635200 bytes - MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 20, address 0xec6b398: +heap block 'gridpts', handle 22, address 0x55c38bdde5a8: type of elements: double precision - number of elements: 6291456 - address of client space: 0xec6b400 - index for client space: 8213407 - total number of bytes: 50331760 + number of elements: 49402096 + address of client space: 0x55c38bdde600 + index for client space: 12141391 + total number of bytes: 395216864 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: @@ -4215,11 +3928,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 1 0 - maximum number of blocks 28 60 - current total bytes 50331760 0 - maximum total bytes 53105912 27092968 - maximum total K-bytes 53106 27093 - maximum total M-bytes 54 28 + maximum number of blocks 28 65 + current total bytes 395216864 0 + maximum total bytes 395434904 22596360 + maximum total K-bytes 395435 22597 + maximum total M-bytes 396 23 CITATION @@ -4227,33 +3940,52 @@ MA usage statistics: Please cite the following reference when publishing results obtained with NWChem: - M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, - T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, - E. Apra, T.L. Windus, W.A. de Jong - "NWChem: a comprehensive and scalable open-source - solution for large scale molecular simulations" - Comput. Phys. Commun. 181, 1477 (2010) - doi:10.1016/j.cpc.2010.04.018 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 AUTHORS ------- - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, - S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, - Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 188.7s wall: 260.5s + Total times cpu: 57.2s wall: 57.2s