From 2e103e4392d60224982f3d6ac294e08daede92d4 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Thu, 4 Sep 2014 22:59:55 +0000 Subject: [PATCH] changes to zeropoint output --- QA/tests/hess_nh3_ub3lyp/hess_nh3_ub3lyp.out | 1246 ++++++++++-------- 1 file changed, 670 insertions(+), 576 deletions(-) diff --git a/QA/tests/hess_nh3_ub3lyp/hess_nh3_ub3lyp.out b/QA/tests/hess_nh3_ub3lyp/hess_nh3_ub3lyp.out index 380f0b9525..bcc662088e 100644 --- a/QA/tests/hess_nh3_ub3lyp/hess_nh3_ub3lyp.out +++ b/QA/tests/hess_nh3_ub3lyp/hess_nh3_ub3lyp.out @@ -1,5 +1,5 @@ argument 1 = hess_nh3_ub3lyp.nw - + ============================== echo of input deck ============================== @@ -44,26 +44,26 @@ task dft freq - - - Northwest Computational Chemistry Package (NWChem) 6.0 + + + Northwest Computational Chemistry Package (NWChem) 6.5 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2010 + + Copyright (c) 1994-2014 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -79,46 +79,59 @@ task dft freq Job information --------------- - hostname = arcen - program = ../../../bin/LINUX64/nwchem - date = Wed Aug 17 12:49:37 2011 + hostname = g2 + program = /dtemp/scicons/bin/nwchem.sep04 + date = Thu Sep 4 15:57:16 2014 - compiled = Wed_Aug_17_12:49:24_2011 - source = /home/d3y133/nwchem-releases/nwchem-cphf-new - nwchem branch = Development - input = hess_nh3_ub3lyp.nw - prefix = hess_nh3_dat. - data base = ./hess_nh3_dat.db - status = startup - nproc = 1 - time left = -1s + compiled = Thu_Sep_04_12:56:57_2014 + source = /home/scicons/cascade/apps/nwchem-6.5 + nwchem branch = 6.5 + nwchem revision = 26025 + ga revision = 10502 + input = hess_nh3_ub3lyp.nw + prefix = hess_nh3_dat. + data base = /scratch/hess_nh3_dat.db + status = startup + nproc = 16 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /scratch + 0 scratch = /scratch + + + 0 ppn 8 + 0 offload_master + 4 offload_master + 6 offload_master + 2 offload_master +04: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +08: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +02: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +10: micdev=0 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +00: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 +14: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 + + NWChem Input Module ------------------- - - + + hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ ------------------------------------------------------ @@ -127,32 +140,32 @@ task dft freq Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ Looking for out-of-plane bends - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 n 7.0000 0.00000000 0.00000000 0.12247090 + 1 n 7.0000 -0.00000000 -0.00000000 0.12247090 2 h 1.0000 0.66613072 0.66613072 -0.28576542 3 h 1.0000 -0.90995149 0.24382077 -0.28576542 4 h 1.0000 0.24382077 -0.90995149 -0.28576542 - + Atomic Mass ----------- - + n 14.003070 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 11.7966495381 @@ -160,27 +173,27 @@ task dft freq ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.02670 @@ -189,17 +202,17 @@ task dft freq 4 Bend 2 1 3 105.23916 5 Bend 2 1 4 105.23916 6 Bend 3 1 4 105.23916 - - + + XYZ format geometry ------------------- 4 geometry - n 0.00000000 0.00000000 0.12247090 + n -0.00000000 -0.00000000 0.12247090 h 0.66613072 0.66613072 -0.28576542 h -0.90995149 0.24382077 -0.28576542 h 0.24382077 -0.90995149 -0.28576542 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -228,9 +241,6 @@ task dft freq - library name resolved from: .nwchemrc - library file name is: - Basis "ao basis" -> "" (spherical) ----- n (Nitrogen) @@ -245,7 +255,7 @@ task dft freq 1 S 1.02100000E+01 0.448540 1 S 3.83800000E+00 0.278238 1 S 7.46600000E-01 0.015440 - + 2 S 9.04600000E+03 -0.000153 2 S 1.35700000E+03 -0.001208 2 S 3.09300000E+02 -0.005992 @@ -254,23 +264,23 @@ task dft freq 2 S 1.02100000E+01 -0.158078 2 S 3.83800000E+00 -0.121831 2 S 7.46600000E-01 0.549003 - + 3 S 2.24800000E-01 1.000000 - + 4 S 6.12400000E-02 1.000000 - + 5 P 1.35500000E+01 0.039919 5 P 2.91700000E+00 0.217169 5 P 7.97300000E-01 0.510319 - + 6 P 2.18500000E-01 1.000000 - + 7 P 5.61100000E-02 1.000000 - + 8 D 8.17000000E-01 1.000000 - + 9 D 2.30000000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -278,15 +288,15 @@ task dft freq 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 - + 2 S 1.22000000E-01 1.000000 - + 3 S 2.97400000E-02 1.000000 - + 4 P 7.27000000E-01 1.000000 - + 5 P 1.41000000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -297,30 +307,40 @@ task dft freq h aug-cc-pvdz 5 9 3s2p - - +06: micdev=1 nprocs=59 rank_on_dev=1 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,29o' pos=28 +12: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=2 affinity='KMP_PLACE_THREADS=29c,4t,0o' pos=27 + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - - - + + + NWChem Analytic Hessian ----------------------- - + itol2e modified to match energy convergence criterion. - + NWChem DFT Module ----------------- - - + + hessian calculation for (NH3)3- DFT(B3LYP)/aug-cc-pVDZ + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + n aug-cc-pvdz 9 23 4s3p2d + h aug-cc-pvdz 5 9 3s2p Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -338,7 +358,7 @@ task dft freq Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 1.00D-06 - + XC Information -------------- B3LYP Method XC Potential @@ -347,7 +367,7 @@ task dft freq Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: fine @@ -360,7 +380,7 @@ task dft freq Grid pruning is: on Number of quadrature shells: 250 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -375,7 +395,7 @@ task dft freq dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -384,14 +404,14 @@ task dft freq XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -55.80071540 Renormalizing density from 10.00 to 11 - + Non-variational initial energy ------------------------------ @@ -400,416 +420,417 @@ task dft freq 2-e energy = 36.184969 HOMO = 0.184720 LUMO = 0.198858 + + Time after variat. SCF: 3.7 + Time prior to 1st pass: 3.7 - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 - - Grid_pts file = ./hess_nh3_dat.gridpts.0 + Grid_pts file = /scratch/hess_nh3_dat.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 54 Max. recs in file = 6921 + Max. records in memory = 5 Max. recs in file = 63328179 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 15.72 15717962 - Stack Space remaining (MW): 16.38 16383443 + Heap Space remaining (MW): 13.04 13043270 + Stack Space remaining (MW): 13.11 13106620 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -56.2207591897 -6.80D+01 2.94D-01 6.25D-01 2.6 + d= 0,ls=0.0,diis 1 -56.2207591981 -6.80D+01 2.94D-01 6.25D-01 3.8 1.58D-02 6.18D-01 - d= 0,ls=0.0,diis 2 -55.9294456869 2.91D-01 6.27D-02 1.46D+00 4.9 + d= 0,ls=0.0,diis 2 -55.9294370074 2.91D-01 6.26D-02 1.46D+00 3.8 8.85D-03 1.42D+00 - d= 0,ls=0.0,diis 3 -56.5462541298 -6.17D-01 6.67D-03 5.21D-03 7.3 - 1.00D-03 4.76D-03 - d= 0,ls=0.0,diis 4 -56.5494070167 -3.15D-03 4.27D-03 1.18D-04 9.7 - 1.37D-04 1.20D-04 - d= 0,ls=0.0,diis 5 -56.5494772191 -7.02D-05 1.20D-03 9.30D-06 12.1 - 3.31D-05 7.52D-06 - d= 0,ls=0.0,diis 6 -56.5494827263 -5.51D-06 3.99D-04 5.63D-08 14.4 - 7.55D-06 7.57D-08 - d= 0,ls=0.0,diis 7 -56.5494828842 -1.58D-07 3.02D-05 1.28D-09 16.8 - 1.59D-06 3.73D-09 - d= 0,ls=0.0,diis 8 -56.5494828879 -3.70D-09 4.74D-06 1.63D-10 19.2 - 3.00D-07 4.72D-11 + d= 0,ls=0.0,diis 3 -56.5462471934 -6.17D-01 6.68D-03 5.21D-03 3.9 + 9.96D-04 4.76D-03 + d= 0,ls=0.0,diis 4 -56.5494031712 -3.16D-03 4.27D-03 1.18D-04 4.0 + 1.38D-04 1.20D-04 + d= 0,ls=0.0,diis 5 -56.5494772446 -7.41D-05 1.19D-03 9.31D-06 4.0 + 3.40D-05 7.52D-06 + Resetting Diis + d= 0,ls=0.0,diis 6 -56.5494827272 -5.48D-06 3.96D-04 5.52D-08 4.1 + 1.04D-05 7.36D-08 + d= 0,ls=0.0,diis 7 -56.5494828840 -1.57D-07 1.76D-05 1.26D-09 4.2 + 1.58D-06 3.76D-09 + d= 0,ls=0.0,diis 8 -56.5494828866 -2.53D-09 7.44D-06 3.25D-09 4.2 + 3.80D-07 1.10D-09 - Total DFT energy = -56.549482887891 - One electron energy = -100.988926106011 - Coulomb energy = 40.734447211268 - Exchange-Corr. energy = -8.091653531256 + Total DFT energy = -56.549482886554 + One electron energy = -100.988734220669 + Coulomb energy = 40.734230563028 + Exchange-Corr. energy = -8.091628767021 Nuclear repulsion energy = 11.796649538108 - Numeric. integr. density = 11.000000421534 - - Total iterative time = 19.0s + Numeric. integr. density = 11.000000421572 + Total iterative time = 0.5s + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.415186D+01 - MO Center= 5.3D-11, 5.3D-11, 1.2D-01, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.415187D+01 + MO Center= 1.1D-10, 1.1D-10, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.006037 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.867517D-01 - MO Center= -5.2D-09, -5.3D-09, -8.1D-02, r^2= 6.9D-01 + + Vector 2 Occ=1.000000D+00 E=-6.867548D-01 + MO Center= 5.0D-08, 5.0D-08, -8.1D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.421461 1 N s 3 0.251604 1 N s - 24 0.198958 2 H s 33 0.198958 3 H s - 42 0.198958 4 H s - - Vector 3 Occ=1.000000D+00 E=-2.913001D-01 + 2 0.421460 1 N s 3 0.251602 1 N s + 24 0.198960 2 H s 33 0.198960 3 H s + 42 0.198960 4 H s + + Vector 3 Occ=1.000000D+00 E=-2.913037D-01 MO Center= 1.3D-01, 1.3D-01, -5.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.395784 2 H s 6 0.335857 1 N py - 5 0.335036 1 N px 25 0.263024 2 H s - 33 -0.197472 3 H s 42 -0.198312 4 H s - - Vector 4 Occ=1.000000D+00 E=-2.913000D-01 + 24 0.395788 2 H s 5 0.335449 1 N px + 6 0.335440 1 N py 25 0.263025 2 H s + 33 -0.197899 3 H s 42 -0.197889 4 H s + + Vector 4 Occ=1.000000D+00 E=-2.913036D-01 MO Center= -1.3D-01, -1.3D-01, -5.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.343001 3 H s 42 -0.342517 4 H s - 5 -0.335857 1 N px 6 0.335036 1 N py - 34 0.227946 3 H s 43 -0.227624 4 H s - - Vector 5 Occ=1.000000D+00 E=-1.127860D-01 - MO Center= 7.8D-09, 7.7D-09, 2.5D-01, r^2= 1.1D+00 + 33 -0.342760 3 H s 42 0.342765 4 H s + 5 0.335440 1 N px 6 -0.335449 1 N py + 34 -0.227784 3 H s 43 0.227788 4 H s + + Vector 5 Occ=1.000000D+00 E=-1.127900D-01 + MO Center= 7.5D-08, 7.5D-08, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.539862 1 N pz 10 0.338524 1 N pz - 3 0.285811 1 N s - - Vector 6 Occ=1.000000D+00 E= 6.493382D-02 - MO Center= -9.6D-07, -9.6D-07, -5.3D-01, r^2= 1.2D+01 + 3 0.285816 1 N s + + Vector 6 Occ=1.000000D+00 E= 6.493281D-02 + MO Center= -5.9D-06, -5.9D-06, -5.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.970238 1 N s 26 -0.696924 2 H s - 35 -0.696926 3 H s 44 -0.696926 4 H s - 25 -0.425713 2 H s 34 -0.425713 3 H s - 43 -0.425713 4 H s 3 0.419395 1 N s - 13 -0.206877 1 N pz - - Vector 7 Occ=0.000000D+00 E= 1.132299D-01 - MO Center= 5.5D-01, 6.1D-01, -6.1D-01, r^2= 1.6D+01 + 4 1.970320 1 N s 26 -0.696927 2 H s + 35 -0.696940 3 H s 44 -0.696940 4 H s + 25 -0.425738 2 H s 34 -0.425740 3 H s + 43 -0.425740 4 H s 3 0.419401 1 N s + 13 -0.206922 1 N pz + + Vector 7 Occ=0.000000D+00 E= 1.132286D-01 + MO Center= -5.8D-01, -5.8D-01, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.598664 2 H s 35 -1.876261 3 H s - 44 -1.722403 4 H s 11 -0.684137 1 N px - 12 -0.651176 1 N py 25 0.389183 2 H s - 34 -0.202911 3 H s 43 -0.186272 4 H s - - Vector 8 Occ=0.000000D+00 E= 1.132299D-01 - MO Center= -5.5D-01, -6.1D-01, -6.1D-01, r^2= 1.6D+01 + 35 3.117349 3 H s 44 -3.117618 4 H s + 11 0.667810 1 N px 12 -0.667910 1 N py + 34 0.337127 3 H s 43 -0.337156 4 H s + + Vector 8 Occ=0.000000D+00 E= 1.132286D-01 + MO Center= 5.8D-01, 5.8D-01, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 3.160950 4 H s 35 -3.072120 3 H s - 12 0.684138 1 N py 11 -0.651177 1 N px - 43 0.341846 4 H s 34 -0.332239 3 H s - - Vector 9 Occ=0.000000D+00 E= 2.031535D-01 - MO Center= 1.0D-07, 1.0D-07, 2.8D-01, r^2= 9.8D+00 + 26 3.599761 2 H s 35 -1.800111 3 H s + 44 -1.799646 4 H s 11 -0.667910 1 N px + 12 -0.667810 1 N py 25 0.389299 2 H s + 34 -0.194674 3 H s 43 -0.194624 4 H s + + Vector 9 Occ=0.000000D+00 E= 2.031528D-01 + MO Center= 6.7D-07, 6.7D-07, 2.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.801988 1 N s 13 -1.757411 1 N pz - 25 -0.997710 2 H s 34 -0.997709 3 H s - 43 -0.997709 4 H s 26 -0.581949 2 H s - 35 -0.581948 3 H s 44 -0.581948 4 H s - 3 0.418785 1 N s 7 0.236921 1 N pz - - Vector 10 Occ=0.000000D+00 E= 2.374507D-01 - MO Center= -5.0D-07, -5.0D-07, -6.1D-03, r^2= 9.4D+00 + 4 3.801799 1 N s 13 -1.757401 1 N pz + 25 -0.997656 2 H s 34 -0.997655 3 H s + 43 -0.997655 4 H s 26 -0.581917 2 H s + 35 -0.581915 3 H s 44 -0.581915 4 H s + 3 0.418751 1 N s 7 0.236924 1 N pz + + Vector 10 Occ=0.000000D+00 E= 2.374480D-01 + MO Center= 6.2D-06, 6.2D-06, -6.1D-03, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.873779 1 N s 26 -0.695763 2 H s - 35 -0.695764 3 H s 44 -0.695764 4 H s - 25 -0.621118 2 H s 43 -0.621120 4 H s - 34 -0.621120 3 H s 13 0.360378 1 N pz - 3 0.349348 1 N s 39 -0.294072 3 H px - - Vector 11 Occ=0.000000D+00 E= 2.574925D-01 - MO Center= -1.6D-01, -1.6D-01, 3.2D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 3.570553 2 H s 25 2.458410 2 H s - 11 -2.253821 1 N px 12 -2.234696 1 N py - 35 -1.798452 3 H s 44 -1.772101 4 H s - 34 -1.238277 3 H s 43 -1.220133 4 H s - 30 -0.333685 2 H px 31 -0.334017 2 H py - - Vector 12 Occ=0.000000D+00 E= 2.574925D-01 + 4 3.873836 1 N s 26 -0.695790 2 H s + 35 -0.695769 3 H s 44 -0.695769 4 H s + 25 -0.621142 2 H s 34 -0.621131 3 H s + 43 -0.621131 4 H s 13 0.360357 1 N pz + 3 0.349363 1 N s 39 -0.294075 3 H px + + Vector 11 Occ=0.000000D+00 E= 2.574911D-01 MO Center= 1.6D-01, 1.6D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -3.084582 3 H s 44 3.099796 4 H s - 11 -2.234696 1 N px 12 2.253821 1 N py - 43 2.134284 4 H s 34 -2.123809 3 H s - 39 -0.401153 3 H px 49 0.402991 4 H py - 8 -0.323900 1 N px 9 0.326672 1 N py - - Vector 13 Occ=0.000000D+00 E= 3.101151D-01 + 35 3.091813 3 H s 44 -3.092624 4 H s + 11 2.243772 1 N px 12 -2.244792 1 N py + 34 2.128790 3 H s 43 -2.129349 4 H s + 39 0.402028 3 H px 49 -0.402126 4 H py + 8 0.325218 1 N px 9 -0.325366 1 N py + + Vector 12 Occ=0.000000D+00 E= 2.574912D-01 + MO Center= -1.6D-01, -1.6D-01, 3.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.570585 2 H s 25 2.458433 2 H s + 11 -2.244792 1 N px 12 -2.243773 1 N py + 35 -1.785998 3 H s 44 -1.784593 4 H s + 34 -1.229702 3 H s 43 -1.228735 4 H s + 30 -0.333845 2 H px 31 -0.333863 2 H py + + Vector 13 Occ=0.000000D+00 E= 3.101119D-01 MO Center= 3.8D-01, 3.8D-01, -3.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.112640 2 H s 25 -0.644479 2 H s - 35 -0.554790 3 H s 44 -0.557849 4 H s - 30 -0.405210 2 H px 31 -0.404689 2 H py - 43 0.323127 4 H s 34 0.321354 3 H s - 32 0.298642 2 H pz 40 0.268192 3 H py - - Vector 14 Occ=0.000000D+00 E= 3.101151D-01 + 26 1.112645 2 H s 25 -0.644463 2 H s + 35 -0.556355 3 H s 44 -0.556292 4 H s + 30 -0.404949 2 H px 31 -0.404960 2 H py + 34 0.322248 3 H s 43 0.322211 4 H s + 32 0.298646 2 H pz 40 0.268214 3 H py + + Vector 14 Occ=0.000000D+00 E= 3.101120D-01 MO Center= -3.8D-01, -3.8D-01, -3.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.964457 3 H s 44 -0.962690 4 H s - 34 -0.558647 3 H s 43 0.557624 4 H s - 39 0.509446 3 H px 49 -0.508733 4 H py - 41 0.258869 3 H pz 50 -0.258395 4 H pz - 5 -0.235972 1 N px 6 0.235224 1 N py - - Vector 15 Occ=0.000000D+00 E= 3.756958D-01 - MO Center= 6.4D-07, 6.4D-07, -2.0D-01, r^2= 5.1D+00 + 35 0.963563 3 H s 44 -0.963600 4 H s + 34 -0.558108 3 H s 43 0.558129 4 H s + 39 0.509087 3 H px 49 -0.509101 4 H py + 41 0.258630 3 H pz 50 -0.258640 4 H pz + 5 -0.235593 1 N px 6 0.235608 1 N py + + Vector 15 Occ=0.000000D+00 E= 3.756939D-01 + MO Center= 1.2D-06, 1.2D-06, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.710073 1 N s 25 -1.782485 2 H s - 34 -1.782483 3 H s 43 -1.782483 4 H s - 3 0.593365 1 N s 32 -0.391724 2 H pz - 41 -0.391722 3 H pz 50 -0.391722 4 H pz - 13 -0.372909 1 N pz 35 -0.348399 3 H s - - Vector 16 Occ=0.000000D+00 E= 3.834872D-01 + 4 4.710071 1 N s 25 -1.782477 2 H s + 34 -1.782476 3 H s 43 -1.782476 4 H s + 3 0.593363 1 N s 32 -0.391729 2 H pz + 41 -0.391724 3 H pz 50 -0.391724 4 H pz + 13 -0.372917 1 N pz 26 -0.348401 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.834853D-01 MO Center= 2.6D-02, 2.6D-02, -2.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.886056 2 H pz 40 -0.763773 3 H py - 48 -0.763801 4 H px 25 0.674602 2 H s - 11 0.497280 1 N px 12 0.497254 1 N py - 41 -0.443049 3 H pz 50 -0.443008 4 H pz - 39 -0.359171 3 H px 49 -0.359164 4 H py - - Vector 17 Occ=0.000000D+00 E= 3.834873D-01 + 32 0.886053 2 H pz 40 -0.763784 3 H py + 48 -0.763792 4 H px 25 0.674605 2 H s + 11 0.497265 1 N px 12 0.497258 1 N py + 41 -0.443033 3 H pz 50 -0.443022 4 H pz + 39 -0.359169 3 H px 49 -0.359167 4 H py + + Vector 17 Occ=0.000000D+00 E= 3.834854D-01 MO Center= -2.6D-02, -2.6D-02, -2.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.767336 3 H pz 50 0.767359 4 H pz - 30 -0.678276 2 H px 31 0.678287 2 H py - 43 0.584234 4 H s 34 -0.584216 3 H s - 40 0.530201 3 H py 48 -0.530160 4 H px - 11 0.497254 1 N px 12 -0.497281 1 N py - - Vector 18 Occ=0.000000D+00 E= 4.880155D-01 - MO Center= 2.6D-08, 2.6D-08, -1.9D-01, r^2= 6.1D+00 + 41 0.767341 3 H pz 50 -0.767347 4 H pz + 30 0.678281 2 H px 31 -0.678284 2 H py + 34 0.584227 3 H s 43 -0.584232 4 H s + 40 -0.530186 3 H py 48 0.530175 4 H px + 11 -0.497261 1 N px 12 0.497268 1 N py + + Vector 18 Occ=0.000000D+00 E= 4.880135D-01 + MO Center= -4.8D-07, -4.8D-07, -1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.476545 1 N s 25 -2.018167 2 H s - 34 -2.018164 3 H s 43 -2.018164 4 H s - 13 -1.865929 1 N pz 10 -1.172592 1 N pz - 32 0.745234 2 H pz 41 0.745234 3 H pz - 50 0.745234 4 H pz 3 0.581917 1 N s - - Vector 19 Occ=0.000000D+00 E= 5.644306D-01 + 4 5.476573 1 N s 25 -2.018172 2 H s + 34 -2.018170 3 H s 43 -2.018170 4 H s + 13 -1.865935 1 N pz 10 -1.172590 1 N pz + 32 0.745233 2 H pz 41 0.745233 3 H pz + 50 0.745233 4 H pz 3 0.581909 1 N s + + Vector 19 Occ=0.000000D+00 E= 5.644284D-01 MO Center= -1.5D-02, -1.5D-02, 1.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.967459 1 N px 12 1.964340 1 N py - 26 -1.930755 2 H s 32 -1.240313 2 H pz - 25 -1.192780 2 H s 35 0.966704 3 H s - 44 0.964051 4 H s 40 -0.902725 3 H py - 48 -0.903959 4 H px 39 -0.686722 3 H px - - + 11 1.965741 1 N px 12 1.966057 1 N py + 26 -1.930751 2 H s 32 -1.240311 2 H pz + 25 -1.192782 2 H s 35 0.965241 3 H s + 44 0.965509 4 H s 40 -0.903402 3 H py + 48 -0.903278 4 H px 39 -0.686234 3 H px + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.415060D+01 - MO Center= 5.3D-11, 5.3D-11, 1.2D-01, r^2= 2.0D-02 + + Vector 1 Occ=1.000000D+00 E=-1.415062D+01 + MO Center= 1.2D-10, 1.2D-10, 1.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.006033 1 N s - - Vector 2 Occ=1.000000D+00 E=-6.835997D-01 - MO Center= -5.0D-09, -5.2D-09, -7.9D-02, r^2= 7.0D-01 + + Vector 2 Occ=1.000000D+00 E=-6.836073D-01 + MO Center= 5.8D-08, 5.8D-08, -7.9D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.419530 1 N s 3 0.251284 1 N s - 24 0.199571 2 H s 33 0.199571 3 H s - 42 0.199571 4 H s - - Vector 3 Occ=1.000000D+00 E=-2.897287D-01 + 2 0.419535 1 N s 3 0.251288 1 N s + 24 0.199568 2 H s 33 0.199568 3 H s + 42 0.199568 4 H s + + Vector 3 Occ=1.000000D+00 E=-2.897342D-01 MO Center= 1.3D-01, 1.3D-01, -5.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.396828 2 H s 6 0.336138 1 N py - 5 0.335187 1 N px 25 0.268378 2 H s - 33 -0.197927 3 H s 42 -0.198901 4 H s - - Vector 4 Occ=1.000000D+00 E=-2.897287D-01 + 24 0.396822 2 H s 5 0.335673 1 N px + 6 0.335663 1 N py 25 0.268373 2 H s + 33 -0.198416 3 H s 42 -0.198406 4 H s + + Vector 4 Occ=1.000000D+00 E=-2.897342D-01 MO Center= -1.3D-01, -1.3D-01, -5.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.343944 3 H s 42 -0.343382 4 H s - 5 -0.336138 1 N px 6 0.335187 1 N py - 34 0.232612 3 H s 43 -0.232232 4 H s - - Vector 5 Occ=1.000000D+00 E=-1.114039D-01 - MO Center= 1.4D-08, 1.4D-08, 2.5D-01, r^2= 1.1D+00 + 33 -0.343655 3 H s 42 0.343661 4 H s + 5 0.335663 1 N px 6 -0.335673 1 N py + 34 -0.232415 3 H s 43 0.232419 4 H s + + Vector 5 Occ=1.000000D+00 E=-1.114110D-01 + MO Center= 7.6D-08, 7.6D-08, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.539264 1 N pz 10 0.337627 1 N pz - 3 0.291504 1 N s - - Vector 6 Occ=0.000000D+00 E= 1.036696D-01 - MO Center= -2.1D-06, -2.1D-06, -4.3D-01, r^2= 1.2D+01 + 7 0.539270 1 N pz 10 0.337626 1 N pz + 3 0.291506 1 N s + + Vector 6 Occ=0.000000D+00 E= 1.036682D-01 + MO Center= 1.1D-05, 1.1D-05, -4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.002088 1 N s 26 -0.697948 2 H s - 35 -0.697952 3 H s 44 -0.697952 4 H s - 34 -0.449933 3 H s 25 -0.449933 2 H s - 43 -0.449933 4 H s 3 0.446628 1 N s - 13 -0.270286 1 N pz - - Vector 7 Occ=0.000000D+00 E= 1.319113D-01 + 4 2.002039 1 N s 26 -0.697956 2 H s + 35 -0.697937 3 H s 44 -0.697937 4 H s + 25 -0.449921 2 H s 34 -0.449919 3 H s + 43 -0.449919 4 H s 3 0.446625 1 N s + 13 -0.270262 1 N pz + + Vector 7 Occ=0.000000D+00 E= 1.319100D-01 MO Center= 5.9D-01, 5.9D-01, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.631960 2 H s 35 -1.815632 3 H s - 44 -1.816328 4 H s 12 -0.699560 1 N py - 11 -0.699406 1 N px 25 0.482354 2 H s - 43 -0.241223 4 H s 34 -0.241131 3 H s - - Vector 8 Occ=0.000000D+00 E= 1.319113D-01 + 26 3.631956 2 H s 35 -1.815948 3 H s + 44 -1.816015 4 H s 11 -0.699478 1 N px + 12 -0.699493 1 N py 25 0.482363 2 H s + 34 -0.241180 3 H s 43 -0.241188 4 H s + + Vector 8 Occ=0.000000D+00 E= 1.319101D-01 MO Center= -5.9D-01, -5.9D-01, -6.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 3.145570 3 H s 44 -3.145169 4 H s - 11 0.699560 1 N px 12 -0.699406 1 N py - 34 0.417757 3 H s 43 -0.417704 4 H s - - Vector 9 Occ=0.000000D+00 E= 2.111886D-01 - MO Center= 1.3D-07, 1.3D-07, 2.9D-01, r^2= 9.3D+00 + 35 3.145387 3 H s 44 -3.145348 4 H s + 11 0.699492 1 N px 12 -0.699477 1 N py + 34 0.417741 3 H s 43 -0.417736 4 H s + + Vector 9 Occ=0.000000D+00 E= 2.111865D-01 + MO Center= 7.8D-07, 7.8D-07, 2.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 3.391713 1 N s 13 -1.745642 1 N pz - 25 -0.897929 2 H s 34 -0.897928 3 H s - 43 -0.897928 4 H s 26 -0.510427 2 H s - 35 -0.510427 3 H s 44 -0.510427 4 H s - 3 0.350984 1 N s 7 0.239725 1 N pz - - Vector 10 Occ=0.000000D+00 E= 2.438357D-01 - MO Center= -9.3D-07, -9.3D-07, -5.1D-02, r^2= 9.9D+00 + 4 3.391741 1 N s 13 -1.745641 1 N pz + 25 -0.897937 2 H s 34 -0.897937 3 H s + 43 -0.897937 4 H s 26 -0.510437 2 H s + 35 -0.510435 3 H s 44 -0.510435 4 H s + 3 0.350990 1 N s 7 0.239724 1 N pz + + Vector 10 Occ=0.000000D+00 E= 2.438338D-01 + MO Center= 5.0D-06, 5.0D-06, -5.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.343314 1 N s 25 -0.767951 2 H s - 34 -0.767954 3 H s 43 -0.767954 4 H s - 35 -0.760310 3 H s 26 -0.760307 2 H s - 44 -0.760310 4 H s 3 0.409563 1 N s - 39 -0.299362 3 H px 49 -0.299362 4 H py - - Vector 11 Occ=0.000000D+00 E= 2.623211D-01 - MO Center= -1.7D-01, -1.7D-01, 3.4D-01, r^2= 1.1D+01 + 4 4.343296 1 N s 25 -0.767949 2 H s + 34 -0.767941 3 H s 43 -0.767941 4 H s + 26 -0.760318 2 H s 35 -0.760303 3 H s + 44 -0.760303 4 H s 3 0.409556 1 N s + 39 -0.299359 3 H px 49 -0.299359 4 H py + + Vector 11 Occ=0.000000D+00 E= 2.623201D-01 + MO Center= -1.7D-01, -1.6D-01, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.512964 2 H s 25 2.345255 2 H s - 11 -2.221890 1 N px 12 -2.220702 1 N py - 35 -1.757295 3 H s 44 -1.755668 4 H s - 34 -1.173170 3 H s 43 -1.172084 4 H s - 8 -0.301793 1 N px 9 -0.301631 1 N py - - Vector 12 Occ=0.000000D+00 E= 2.623212D-01 - MO Center= 1.7D-01, 1.7D-01, 3.4D-01, r^2= 1.1D+01 + 26 3.512970 2 H s 25 2.345230 2 H s + 11 -2.218674 1 N px 12 -2.223903 1 N py + 35 -1.752907 3 H s 44 -1.760069 4 H s + 34 -1.170228 3 H s 43 -1.175009 4 H s + 8 -0.301351 1 N px 9 -0.302061 1 N py + + Vector 12 Occ=0.000000D+00 E= 2.623201D-01 + MO Center= 1.7D-01, 1.6D-01, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -3.041846 3 H s 44 3.042785 4 H s - 11 -2.220701 1 N px 12 2.221889 1 N py - 43 2.031364 4 H s 34 -2.030737 3 H s - 39 -0.359556 3 H px 49 0.359657 4 H py - 8 -0.301631 1 N px 9 0.301793 1 N py - - Vector 13 Occ=0.000000D+00 E= 3.150907D-01 + 35 3.044390 3 H s 44 -3.040256 4 H s + 11 2.223902 1 N px 12 -2.218673 1 N py + 34 2.032413 3 H s 43 -2.029653 4 H s + 39 0.359833 3 H px 49 -0.359388 4 H py + 8 0.302062 1 N px 9 -0.301351 1 N py + + Vector 13 Occ=0.000000D+00 E= 3.150882D-01 MO Center= 3.8D-01, 3.8D-01, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.195104 2 H s 25 -0.607954 2 H s - 35 -0.596738 3 H s 44 -0.598365 4 H s - 30 -0.402837 2 H px 31 -0.402571 2 H py - 32 0.304638 2 H pz 43 0.304392 4 H s - 34 0.303564 3 H s 40 0.273814 3 H py - - Vector 14 Occ=0.000000D+00 E= 3.150907D-01 + 26 1.195054 2 H s 25 -0.608012 2 H s + 35 -0.597554 3 H s 44 -0.597502 4 H s + 30 -0.402689 2 H px 31 -0.402697 2 H py + 32 0.304637 2 H pz 34 0.304017 3 H s + 43 0.303991 4 H s 40 0.273816 3 H py + + Vector 14 Occ=0.000000D+00 E= 3.150883D-01 MO Center= -3.8D-01, -3.8D-01, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.035459 3 H s 44 -1.034520 4 H s - 34 -0.526743 3 H s 43 0.526265 4 H s - 39 0.507538 3 H px 49 -0.507190 4 H py - 41 0.263944 3 H pz 50 -0.263704 4 H pz - 5 -0.236527 1 N px 6 0.236155 1 N py - - Vector 15 Occ=0.000000D+00 E= 3.780229D-01 - MO Center= 6.7D-07, 6.7D-07, -2.3D-01, r^2= 5.0D+00 + 35 1.034935 3 H s 44 -1.034965 4 H s + 34 -0.526543 3 H s 43 0.526558 4 H s + 39 0.507344 3 H px 49 -0.507355 4 H py + 41 0.263819 3 H pz 50 -0.263827 4 H pz + 5 -0.236334 1 N px 6 0.236346 1 N py + + Vector 15 Occ=0.000000D+00 E= 3.780215D-01 + MO Center= 1.7D-06, 1.7D-06, -2.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.586970 1 N s 25 -1.754778 2 H s - 34 -1.754776 3 H s 43 -1.754776 4 H s - 3 0.592960 1 N s 32 -0.394695 2 H pz - 41 -0.394694 3 H pz 50 -0.394694 4 H pz - 13 -0.371564 1 N pz 35 -0.332678 3 H s - - Vector 16 Occ=0.000000D+00 E= 3.856503D-01 + 4 4.586958 1 N s 25 -1.754776 2 H s + 34 -1.754773 3 H s 43 -1.754773 4 H s + 3 0.592960 1 N s 32 -0.394700 2 H pz + 41 -0.394693 3 H pz 50 -0.394693 4 H pz + 13 -0.371554 1 N pz 26 -0.332676 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.856486D-01 MO Center= 2.4D-02, 2.4D-02, -2.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.891159 2 H pz 40 -0.761990 3 H py - 48 -0.762011 4 H px 25 0.728311 2 H s - 11 0.478501 1 N px 12 0.478483 1 N py - 41 -0.445595 3 H pz 50 -0.445565 4 H pz - 39 -0.370080 3 H px 49 -0.370075 4 H py - - Vector 17 Occ=0.000000D+00 E= 3.856504D-01 + 32 0.891153 2 H pz 40 -0.761998 3 H py + 48 -0.762005 4 H px 25 0.728278 2 H s + 11 0.478504 1 N px 12 0.478498 1 N py + 41 -0.445584 3 H pz 50 -0.445573 4 H pz + 39 -0.370069 3 H px 49 -0.370067 4 H py + + Vector 17 Occ=0.000000D+00 E= 3.856487D-01 MO Center= -2.4D-02, -2.4D-02, -2.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.771758 3 H pz 50 0.771775 4 H pz - 30 -0.679173 2 H px 31 0.679182 2 H py - 43 0.630746 4 H s 34 -0.630732 3 H s - 40 0.535739 3 H py 48 -0.535710 4 H px - 11 0.478484 1 N px 12 -0.478502 1 N py - - Vector 18 Occ=0.000000D+00 E= 4.932083D-01 - MO Center= 9.3D-09, 9.4D-09, -2.0D-01, r^2= 6.1D+00 + 41 0.771758 3 H pz 50 -0.771764 4 H pz + 30 0.679176 2 H px 31 -0.679179 2 H py + 34 0.630713 3 H s 43 -0.630717 4 H s + 40 -0.535725 3 H py 48 0.535714 4 H px + 11 -0.478501 1 N px 12 0.478507 1 N py + + Vector 18 Occ=0.000000D+00 E= 4.932054D-01 + MO Center= -3.6D-07, -3.6D-07, -2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.444963 1 N s 25 -2.008835 2 H s - 34 -2.008832 3 H s 43 -2.008832 4 H s - 13 -1.886669 1 N pz 10 -1.162740 1 N pz - 32 0.753701 2 H pz 41 0.753701 3 H pz - 50 0.753701 4 H pz 3 0.524631 1 N s - - Vector 19 Occ=0.000000D+00 E= 5.682395D-01 - MO Center= -1.2D-05, -1.2D-05, -2.9D-01, r^2= 5.0D+00 + 4 5.444994 1 N s 25 -2.008846 2 H s + 34 -2.008842 3 H s 43 -2.008842 4 H s + 13 -1.886674 1 N pz 10 -1.162733 1 N pz + 32 0.753697 2 H pz 41 0.753697 3 H pz + 50 0.753697 4 H pz 3 0.524647 1 N s + + Vector 19 Occ=0.000000D+00 E= 5.682383D-01 + MO Center= 4.6D-05, 4.6D-05, -2.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -1.478238 3 H py 48 1.478238 4 H px - 30 -1.082100 2 H px 31 1.082100 2 H py - 39 -0.396068 3 H px 49 0.396068 4 H py - + 40 1.478119 3 H py 48 -1.478119 4 H px + 30 1.082229 2 H px 31 -1.082229 2 H py + 39 0.396159 3 H px 49 -0.396159 4 H py + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 10 overlap 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.998 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 14 15 16 17 18 20 21 + beta 12 11 13 14 15 16 17 18 20 21 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -832,7 +853,7 @@ task dft freq Expectation value of S2: -------------------------- = 0.7501 (Exact = 0.7500) - + center of mass -------------- @@ -843,45 +864,45 @@ task dft freq 6.270836513213 0.000000000000 0.000000000000 0.000000000000 6.270836513213 0.000000000000 0.000000000000 0.000000000000 9.581929636545 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -6.000000 -5.000000 10.000000 + + 1 1 0 0 0.000010 0.000011 -0.000000 0.000000 + 1 0 1 0 0.000010 0.000011 -0.000000 0.000000 + 1 0 0 1 0.330687 0.672535 -0.341849 -0.000000 + + 2 2 0 0 -20.720639 -20.606790 -4.867615 4.753767 + 2 1 1 0 0.000017 0.000017 -0.000000 -0.000000 + 2 1 0 1 -0.000013 -0.000013 0.000000 0.000000 + 2 0 2 0 -20.720639 -20.606791 -4.867615 4.753767 + 2 0 1 1 -0.000013 -0.000013 0.000000 0.000000 + 2 0 0 2 -20.883893 -17.845813 -4.287879 1.249799 + + stpr_wrt_fd_from_sq: overwrite of existing file:/scratch/hess_nh3_dat.hess + stpr_wrt_fd_dipole: overwrite of existing file/scratch/hess_nh3_dat.fd_ddipole - 1 1 0 0 0.000002 0.000002 0.000000 0.000000 - 1 0 1 0 0.000002 0.000002 0.000000 0.000000 - 1 0 0 1 0.330797 0.672637 -0.341840 0.000000 - - 2 2 0 0 -20.720539 -20.606612 -4.867694 4.753767 - 2 1 1 0 0.000002 0.000002 0.000000 0.000000 - 2 1 0 1 -0.000002 -0.000002 0.000000 0.000000 - 2 0 2 0 -20.720539 -20.606612 -4.867694 4.753767 - 2 0 1 1 -0.000002 -0.000002 0.000000 0.000000 - 2 0 0 2 -20.883898 -17.845755 -4.287943 1.249799 - - stpr_wrt_fd_from_sq: overwrite of existing file:./hess_nh3_dat.hess - stpr_wrt_fd_dipole: overwrite of existing file./hess_nh3_dat.fd_ddipole - - HESSIAN: the one electron contributions are done in 0.1s + HESSIAN: the one electron contributions are done in 0.0s - HESSIAN: 2-el 1st deriv. term done in 2.2s + HESSIAN: 2-el 1st deriv. term done in 0.1s - HESSIAN: 2-el 2nd deriv. term done in 4.4s + HESSIAN: 2-el 2nd deriv. term done in 0.2s - stpr_wrt_fd_from_sq: overwrite of existing file:./hess_nh3_dat.hess - stpr_wrt_fd_dipole: overwrite of existing file./hess_nh3_dat.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/scratch/hess_nh3_dat.hess + stpr_wrt_fd_dipole: overwrite of existing file/scratch/hess_nh3_dat.fd_ddipole - HESSIAN: the two electron contributions are done in 37.9s + HESSIAN: the two electron contributions are done in 1.0s NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 6 nbeta = 5 @@ -892,7 +913,7 @@ task dft freq max iterations = 50 max subspace = 120 -residual= 0.00000409 + SCF residual: 3.930748509267353E-005 Iterative solution of linear equations @@ -901,36 +922,84 @@ Iterative solution of linear equations Maximum subspace 120 Iterations 50 Convergence 1.0D-04 - Start time 82.3 + Start time 20.9 iter nsub residual time ---- ------ -------- --------- - 1 12 6.67D-02 105.2 - 2 24 3.56D-02 128.0 - 3 36 1.82D-03 151.5 - 4 48 3.52D-04 174.9 - 5 60 7.43D-05 198.4 + 1 12 6.67D-02 21.5 + 2 24 4.69D-02 22.1 + 3 36 3.04D-03 22.7 + 4 48 1.77D-04 23.3 + 5 60 1.29D-05 23.9 HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./hess_nh3_dat.hess - stpr_wrt_fd_dipole: overwrite of existing file./hess_nh3_dat.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/scratch/hess_nh3_dat.hess + stpr_wrt_fd_dipole: overwrite of existing file/scratch/hess_nh3_dat.fd_ddipole + + Derivative Dipole + + + + X vector of derivative dipole (au) [debye/angstrom] + d_dipole_x/ = 0.7698 [ 3.6975] + d_dipole_x/ = -0.0000 [ -0.0001] + d_dipole_x/ = -0.0000 [ -0.0001] + d_dipole_x/ = -0.5899 [ -2.8334] + d_dipole_x/ = -0.0365 [ -0.1754] + d_dipole_x/ = 0.2128 [ 1.0223] + d_dipole_x/ = -0.6215 [ -2.9853] + d_dipole_x/ = 0.0183 [ 0.0877] + d_dipole_x/ = -0.2907 [ -1.3964] + d_dipole_x/ = -0.5583 [ -2.6816] + d_dipole_x/ = 0.0183 [ 0.0877] + d_dipole_x/ = 0.0779 [ 0.3742] + + Y vector of derivative dipole (au) [debye/angstrom] + d_dipole_y/ = -0.0000 [ -0.0001] + d_dipole_y/ = 0.7698 [ 3.6975] + d_dipole_y/ = -0.0000 [ -0.0001] + d_dipole_y/ = -0.0365 [ -0.1754] + d_dipole_y/ = -0.5899 [ -2.8334] + d_dipole_y/ = 0.2128 [ 1.0223] + d_dipole_y/ = 0.0183 [ 0.0877] + d_dipole_y/ = -0.5583 [ -2.6816] + d_dipole_y/ = 0.0779 [ 0.3742] + d_dipole_y/ = 0.0183 [ 0.0877] + d_dipole_y/ = -0.6215 [ -2.9853] + d_dipole_y/ = -0.2907 [ -1.3964] + + Z vector of derivative dipole (au) [debye/angstrom] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.1446 [ -0.6947] + d_dipole_z/ = -0.1045 [ -0.5017] + d_dipole_z/ = -0.1045 [ -0.5017] + d_dipole_z/ = -0.2851 [ -1.3693] + d_dipole_z/ = 0.1427 [ 0.6854] + d_dipole_z/ = -0.0382 [ -0.1836] + d_dipole_z/ = -0.2851 [ -1.3694] + d_dipole_z/ = -0.0382 [ -0.1836] + d_dipole_z/ = 0.1427 [ 0.6854] + d_dipole_z/ = -0.2851 [ -1.3694] + + HESSIAN: the Hessian is done - - + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - N 1 -1.4254745D-50 -7.1273726D-51 2.3143644D-01 1.4003070D+01 + N 1 -1.1403796D-49 -2.8509490D-50 2.3143644D-01 1.4003070D+01 H 2 1.2588045D+00 1.2588045D+00 -5.4001835D-01 1.0078250D+00 H 3 -1.7195590D+00 4.6075444D-01 -5.4001835D-01 1.0078250D+00 H 4 4.6075444D-01 -1.7195590D+00 -5.4001835D-01 1.0078250D+00 @@ -944,26 +1013,26 @@ Iterative solution of linear equations ---------------------------------------------------- - 1 2 3 4 5 6 7 8 9 10 + 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 4.11866D+01 - 2 -8.58945D-04 4.11866D+01 - 3 2.43899D-04 2.44161D-04 1.58493D+01 - 4 -5.11858D+01-3.68993D+01 2.14954D+01 2.06082D+02 - 5 -3.68993D+01-5.11858D+01 2.14954D+01 1.53360D+02 2.06082D+02 - 6 3.13730D+01 3.13730D+01-1.97042D+01-9.37884D+01-9.37884D+01 7.22572D+01 - 7 -8.31432D+01 1.84510D+01-2.93648D+01-2.13396D+01 8.68250D+00-1.27794D+01 3.38899D+02 - 8 1.84512D+01-1.92294D+01 7.86750D+00-2.45027D+01 6.05348D+00-1.03725D+01-7.66821D+01 7.32679D+01 - 9 -4.28569D+01 1.14830D+01-1.97042D+01 1.62565D+01-2.59288D+00 5.95068D-01 1.28118D+02-3.43288D+01 7.22572D+01 - 10 -1.92293D+01 1.84512D+01 7.86752D+00 6.05347D+00-2.45027D+01-1.03725D+01-7.64373D+00 3.24076D+01 1.53749D+01 7.32679D+01 - 11 1.84510D+01-8.31432D+01-2.93648D+01 8.68248D+00-2.13396D+01-1.27794D+01-7.77011D-01-7.64184D+00-5.88111D+00-7.66819D+01 - 12 1.14831D+01-4.28569D+01-1.97042D+01-2.59288D+00 1.62565D+01 5.95070D-01-5.88161D+00 1.53751D+01 5.95286D-01-3.43288D+01 + 1 4.11911D+01 + 2 -6.06941D-05 4.11911D+01 + 3 1.98147D-05 1.98184D-05 1.58498D+01 + 4 -5.11910D+01 -3.69017D+01 2.14963D+01 2.06094D+02 + 5 -3.69017D+01 -5.11910D+01 2.14963D+01 1.53368D+02 2.06094D+02 + 6 3.13735D+01 3.13735D+01 -1.97038D+01 -9.37913D+01 -9.37913D+01 7.22605D+01 + 7 -8.31488D+01 1.84509D+01 -2.93644D+01 -2.13319D+01 8.68457D+00 -1.27815D+01 3.38914D+02 + 8 1.84509D+01 -1.92331D+01 7.86823D+00 -2.44985D+01 6.05909D+00 -1.03735D+01 -7.66839D+01 7.32731D+01 + 9 -4.28570D+01 1.14835D+01 -1.97038D+01 1.62557D+01 -2.59287D+00 5.94513D-01 1.28121D+02 -3.43300D+01 7.22604D+01 + 10 -1.92331D+01 1.84509D+01 7.86823D+00 6.05909D+00 -2.44985D+01 -1.03735D+01 -7.63638D+00 3.24057D+01 1.53744D+01 7.32731D+01 + 11 1.84509D+01 -8.31488D+01 -2.93644D+01 8.68457D+00 -2.13319D+01 -1.27815D+01 -7.77436D-01 -7.63648D+00 -5.88239D+00 -7.66839D+01 + 12 1.14835D+01 -4.28570D+01 -1.97038D+01 -2.59287D+00 1.62557D+01 5.94513D-01 -5.88236D+00 1.53743D+01 5.94515D-01 -3.43300D+01 - 11 12 + 11 12 ----- ----- ----- ----- ----- - 11 3.38899D+02 - 12 1.28118D+02 7.22572D+01 + 11 3.38914D+02 + 12 1.28121D+02 7.22604D+01 @@ -974,37 +1043,37 @@ Iterative solution of linear equations 1 2 3 4 5 6 - Frequency -18.74 -17.77 -14.16 -13.92 -13.45 -12.99 + Frequency -14.53 -14.48 -12.80 -9.65 -9.20 -9.18 - 1 0.10481 0.09744 -0.04950 0.11470 0.13279 -0.08947 - 2 0.10063 -0.11050 -0.01490 -0.01240 0.11501 0.16058 - 3 -0.00511 -0.00061 -0.23254 -0.06072 -0.03074 -0.00147 - 4 -0.09846 -0.08714 -0.01060 -0.14607 0.40110 -0.29779 - 5 -0.09661 0.08178 -0.08092 0.30791 -0.00130 0.41343 - 6 -0.65857 0.01195 -0.27677 0.03643 0.21726 0.07119 - 7 -0.10065 -0.09407 -0.04860 0.05802 0.28126 -0.20315 - 8 -0.08850 0.10775 0.06081 -0.45375 0.44595 0.06020 - 9 0.33987 0.55659 -0.18931 -0.19795 -0.16402 0.19196 - 10 -0.10663 -0.11311 -0.15234 0.61559 -0.04615 0.05543 - 11 -0.09443 0.08871 -0.04296 0.10382 0.11854 0.31878 - 12 0.30338 -0.57037 -0.23141 -0.02061 -0.14547 -0.26756 + 1 0.15626 0.16135 0.00075 -0.00617 -0.08516 0.06312 + 2 0.16206 -0.15592 0.00046 0.00891 -0.06180 -0.08516 + 3 -0.00114 -0.00011 -0.24231 -0.00078 -0.00447 -0.00011 + 4 0.02595 0.02770 0.00361 0.39037 -0.27685 0.24043 + 5 0.02572 -0.02728 0.00515 -0.37874 -0.21041 -0.31487 + 6 -0.43622 -0.00829 -0.22997 0.01374 -0.55976 -0.08563 + 7 0.02536 0.02555 0.00448 0.13353 -0.27967 0.21845 + 8 0.02788 -0.01924 0.00181 0.57983 -0.19988 -0.23283 + 9 0.21048 0.38419 -0.24978 0.02882 0.34663 -0.43452 + 10 0.02376 0.01965 0.00693 -0.56819 -0.28737 0.15838 + 11 0.02630 -0.02514 0.00423 -0.12189 -0.20759 -0.29289 + 12 0.22232 -0.37622 -0.24701 -0.04489 0.19972 0.51981 7 8 9 10 11 12 - Frequency 1050.20 1599.88 1599.90 3321.67 3445.51 3445.53 + Frequency 1050.21 1599.92 1599.92 3321.71 3445.61 3445.61 - 1 0.00000 -0.04031 0.04875 0.00000 0.05257 0.05405 - 2 0.00000 -0.04875 -0.04031 0.00000 0.05405 -0.05257 - 3 -0.10522 0.00000 0.00000 0.04006 0.00000 0.00000 - 4 0.14468 -0.15278 -0.50657 0.38008 -0.50846 0.00741 - 5 0.14468 -0.05493 0.52625 0.38008 -0.50806 -0.02149 - 6 0.48747 -0.25287 0.02395 -0.18557 0.30264 0.00419 - 7 -0.19763 0.11334 0.20860 -0.51915 -0.33424 -0.60869 - 8 0.05294 0.66022 0.26012 0.13910 0.10804 0.15277 - 9 0.48743 0.10571 -0.23097 -0.18554 -0.14771 -0.26420 - 10 0.05295 0.59963 -0.37946 0.13910 0.11223 -0.14972 - 11 -0.19763 0.07215 -0.22617 -0.51915 -0.35097 0.59920 - 12 0.48744 0.14719 0.20700 -0.18554 -0.15497 0.26001 + 1 -0.00000 -0.03600 0.05202 -0.00000 0.03842 0.06488 + 2 -0.00000 0.05202 0.03600 0.00000 -0.06488 0.03842 + 3 -0.10522 -0.00000 -0.00000 0.04006 0.00000 -0.00000 + 4 0.14468 0.52902 0.00979 0.38005 0.14011 -0.48885 + 5 0.14468 -0.49167 0.19551 0.38005 0.11213 -0.49602 + 6 0.48745 0.04546 0.24986 -0.18555 -0.07510 0.29321 + 7 -0.19763 -0.23151 -0.05258 -0.51916 -0.50011 -0.48176 + 8 0.05296 -0.42931 -0.56503 0.13911 0.11922 0.14420 + 9 0.48745 0.19365 -0.16430 -0.18555 -0.21638 -0.21164 + 10 0.05296 0.20276 -0.68004 0.13911 -0.17386 0.06914 + 11 -0.19763 0.19815 -0.13076 -0.51916 0.67012 -0.18205 + 12 0.48745 -0.23912 -0.08556 -0.18555 0.29148 -0.08157 @@ -1012,18 +1081,18 @@ Iterative solution of linear equations Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -18.743 || 0.220 0.195 0.025 - 2 -17.774 || -0.217 0.181 -0.003 - 3 -14.164 || -0.311 -0.093 -1.117 - 4 -13.916 || -0.765 0.065 0.292 - 5 -13.450 || -0.915 -0.807 0.148 - 6 -12.994 || 0.637 -1.134 0.007 - 7 1050.202 || 0.000 0.000 -2.365 - 8 1599.884 || -1.939 -2.345 0.000 - 9 1599.904 || 2.345 -1.940 0.000 - 10 3321.674 || 0.000 0.000 0.410 - 11 3445.514 || -2.857 -2.937 0.000 - 12 3445.531 || 2.938 -2.858 0.000 + 1 -14.531 || -0.292 -0.305 0.005 + 2 -14.482 || -0.296 0.287 0.001 + 3 -12.796 || 0.018 0.014 -1.163 + 4 -9.652 || 0.060 -0.104 0.004 + 5 -9.204 || 1.095 0.801 0.021 + 6 -9.185 || -0.802 1.091 0.001 + 7 1050.209 || 0.000 0.000 -2.365 + 8 1599.915 || -1.732 2.503 0.000 + 9 1599.916 || -2.503 -1.732 -0.000 + 10 3321.706 || 0.000 0.000 0.410 + 11 3445.612 || 2.088 -3.526 -0.000 + 12 3445.612 || -3.526 -2.088 -0.000 ---------------------------------------------------------------------------- @@ -1034,33 +1103,55 @@ Iterative solution of linear equations Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -18.743 || 0.003774 0.087 3.679 0.165 - 2 -17.774 || 0.003461 0.080 3.374 0.151 - 3 -14.164 || 0.058629 1.353 57.155 2.566 - 4 -13.916 || 0.029236 0.674 28.500 1.279 - 5 -13.450 || 0.065477 1.511 63.830 2.865 - 6 -12.994 || 0.073291 1.691 71.448 3.207 - 7 1050.202 || 0.242423 5.593 236.326 10.609 - 8 1599.884 || 0.401304 9.258 391.211 17.561 - 9 1599.904 || 0.401520 9.263 391.422 17.571 - 10 3321.674 || 0.007284 0.168 7.101 0.319 - 11 3445.514 || 0.727681 16.788 709.380 31.844 - 12 3445.531 || 0.728119 16.798 709.807 31.863 + 1 -14.531 || 0.007716 0.178 7.522 0.338 + 2 -14.482 || 0.007365 0.170 7.180 0.322 + 3 -12.796 || 0.058699 1.354 57.223 2.569 + 4 -9.652 || 0.000623 0.014 0.608 0.027 + 5 -9.204 || 0.079754 1.840 77.748 3.490 + 6 -9.185 || 0.079447 1.833 77.449 3.476 + 7 1050.209 || 0.242419 5.593 236.322 10.608 + 8 1599.915 || 0.401533 9.264 391.434 17.571 + 9 1599.916 || 0.401518 9.263 391.419 17.570 + 10 3321.706 || 0.007275 0.168 7.092 0.318 + 11 3445.612 || 0.728000 16.796 709.690 31.856 + 12 3445.612 || 0.727974 16.795 709.665 31.855 ---------------------------------------------------------------------------- - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:2.9802D-33 + Projected Nuclear Hessian trans-rot subspace norm:3.5764D-33 (should be close to zero!) + -------------------------------------------------------- + MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) + -------------------------------------------------------- -From the projected analysis -The Zero-Point Energy (Kcal/mol) = 20.68058924 + + 1 2 3 4 5 6 7 8 9 10 + ----- ----- ----- ----- ----- + 1 4.11961D+01 + 2 -2.53274D-05 4.11961D+01 + 3 2.86321D-06 2.62555D-06 1.58535D+01 + 4 -5.11863D+01 -3.69019D+01 2.14963D+01 2.06086D+02 + 5 -3.69019D+01 -5.11863D+01 2.14963D+01 1.53366D+02 2.06086D+02 + 6 3.13693D+01 3.13693D+01 -1.96980D+01 -9.37853D+01 -9.37853D+01 7.22482D+01 + 7 -8.31443D+01 1.84510D+01 -2.93645D+01 -2.13398D+01 8.68403D+00 -1.27761D+01 3.38905D+02 + 8 1.84510D+01 -1.92283D+01 7.86821D+00 -2.44980D+01 6.05092D+00 -1.03682D+01 -7.66832D+01 7.32673D+01 + 9 -4.28514D+01 1.14820D+01 -1.96980D+01 1.62486D+01 -2.59108D+00 5.88226D-01 1.28113D+02 -3.43279D+01 7.22483D+01 + 10 -1.92283D+01 1.84510D+01 7.86821D+00 6.05091D+00 -2.44980D+01 -1.03682D+01 -7.64447D+00 3.24050D+01 1.53672D+01 7.32673D+01 + 11 1.84510D+01 -8.31443D+01 -2.93645D+01 8.68405D+00 -2.13398D+01 -1.27761D+01 -7.77111D-01 -7.64450D+00 -5.88039D+00 -7.66832D+01 + 12 1.14820D+01 -4.28514D+01 -1.96980D+01 -2.59108D+00 1.62486D+01 5.88226D-01 -5.88039D+00 1.53672D+01 5.88189D-01 -3.43279D+01 + + + 11 12 + ----- ----- ----- ----- ----- + 11 3.38906D+02 + 12 1.28113D+02 7.22483D+01 center of mass -------------- @@ -1082,9 +1173,9 @@ The Zero-Point Energy (Kcal/mol) = 20.68058924 Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 20.665 kcal/mol ( 0.032931 au) - Thermal correction to Energy = 22.464 kcal/mol ( 0.035799 au) - Thermal correction to Enthalpy = 23.056 kcal/mol ( 0.036743 au) + Zero-Point correction to Energy = 20.665 kcal/mol ( 0.032932 au) + Thermal correction to Energy = 22.465 kcal/mol ( 0.035800 au) + Thermal correction to Enthalpy = 23.057 kcal/mol ( 0.036744 au) Total Entropy = 46.026 cal/mol-K - Translational = 34.425 cal/mol-K (mol. weight = 17.0265) @@ -1105,37 +1196,37 @@ The Zero-Point Energy (Kcal/mol) = 20.68058924 1 2 3 4 5 6 - P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 -0.00 -0.00 -0.00 0.00 0.00 - 1 0.03287 -0.00084 -0.01897 -0.24282 0.03470 0.01091 - 2 -0.00253 0.24237 0.00559 -0.00061 0.02252 -0.04934 - 3 -0.00100 -0.00116 -0.20689 -0.00182 -0.10126 -0.07528 - 4 -0.38118 0.00088 0.12863 -0.27937 -0.21297 -0.05524 - 5 0.40553 0.24500 -0.03710 0.05296 -0.09819 0.22360 - 6 -0.01077 0.00593 -0.03571 0.02596 -0.70235 0.26214 - 7 -0.12568 0.00278 0.13186 -0.24605 -0.21811 -0.06143 - 8 -0.54800 0.23791 -0.04916 -0.07137 -0.07899 0.24670 - 9 0.02663 -0.01188 -0.57580 -0.03687 0.40164 0.26277 - 10 0.57235 0.00797 0.14069 -0.15503 -0.23217 -0.07834 - 11 0.15003 0.24310 -0.04033 0.01965 -0.09304 0.22979 - 12 -0.01886 0.00248 -0.00918 0.00545 -0.00307 -0.75075 + 1 0.03470 -0.01897 0.03287 -0.00084 -0.24282 0.01091 + 2 0.02252 0.00559 -0.00254 0.24237 -0.00061 -0.04934 + 3 -0.10126 -0.20689 -0.00100 -0.00116 -0.00182 -0.07528 + 4 -0.21297 0.12863 -0.38117 0.00088 -0.27937 -0.05524 + 5 -0.09818 -0.03710 0.40553 0.24501 0.05297 0.22360 + 6 -0.70235 -0.03571 -0.01077 0.00593 0.02596 0.26214 + 7 -0.21811 0.13186 -0.12568 0.00278 -0.24606 -0.06143 + 8 -0.07899 -0.04916 -0.54800 0.23791 -0.07138 0.24670 + 9 0.40164 -0.57580 0.02663 -0.01188 -0.03686 0.26277 + 10 -0.23217 0.14069 0.57235 0.00797 -0.15503 -0.07834 + 11 -0.09304 -0.04033 0.15003 0.24311 0.01965 0.22979 + 12 -0.00307 -0.00918 -0.01886 0.00247 0.00545 -0.75075 7 8 9 10 11 12 - P.Frequency 1049.90 1599.75 1599.77 3321.66 3445.42 3445.45 + P.Frequency 1049.91 1599.80 1599.81 3321.69 3445.53 3445.53 - 1 0.00000 -0.03792 -0.05065 0.00000 0.05093 0.05560 - 2 0.00000 -0.05065 0.03792 0.00000 0.05560 -0.05093 + 1 0.00000 0.04607 -0.04336 -0.00000 0.05480 -0.05179 + 2 0.00000 0.04336 0.04607 -0.00000 0.05179 0.05480 3 -0.10524 0.00000 0.00000 0.04006 0.00000 0.00000 - 4 0.14467 -0.17702 0.49861 0.38009 -0.50846 -0.00778 - 5 0.14467 -0.02943 -0.52828 0.38009 -0.50719 -0.03671 - 6 0.48744 -0.25139 -0.03613 -0.18555 0.30235 0.01324 - 7 -0.19762 0.12330 -0.20284 -0.51915 -0.31588 -0.61843 - 8 0.05294 0.67201 -0.22795 0.13910 0.10346 0.15592 - 9 0.48743 0.09442 0.23578 -0.18553 -0.13972 -0.26848 - 10 0.05294 0.58061 0.40798 0.13910 0.11669 -0.14628 - 11 -0.19762 0.06118 0.22936 -0.51915 -0.36874 0.58844 - 12 0.48743 0.15700 -0.19965 -0.18553 -0.16266 0.25524 + 4 0.14467 0.08856 0.52164 0.38006 -0.50772 -0.02878 + 5 0.14467 0.11996 -0.51533 0.38006 -0.50854 0.00015 + 6 0.48743 0.25386 0.00769 -0.18554 0.30254 0.00852 + 7 -0.19762 -0.08653 -0.22105 -0.51917 -0.35949 0.59412 + 8 0.05295 -0.62273 -0.34023 0.13911 0.11436 -0.14809 + 9 0.48743 -0.13359 0.21600 -0.18554 -0.15865 0.25775 + 10 0.05295 -0.64218 0.30193 0.13911 0.10584 0.15430 + 11 -0.19762 -0.09975 0.21541 -0.51917 -0.32547 -0.61342 + 12 0.48743 -0.12027 -0.22369 -0.18554 -0.14389 -0.26627 @@ -1143,18 +1234,18 @@ The Zero-Point Energy (Kcal/mol) = 20.68058924 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || -0.119 -0.006 0.005 - 2 0.000 || -0.012 -1.163 0.006 - 3 0.000 || -0.443 0.141 0.994 - 4 0.000 || 1.110 -0.001 0.009 - 5 0.000 || 0.729 0.286 0.486 - 6 0.000 || -0.214 0.753 -0.362 - 7 1049.902 || 0.000 0.000 -2.365 - 8 1599.747 || -1.824 -2.436 0.000 - 9 1599.769 || -2.437 1.824 0.000 - 10 3321.660 || 0.000 0.000 0.410 - 11 3445.425 || -2.768 -3.021 0.000 - 12 3445.447 || 3.022 -2.768 0.000 + 1 -0.000 || 0.728 0.285 0.486 + 2 -0.000 || -0.443 0.140 0.994 + 3 -0.000 || -0.119 -0.005 0.005 + 4 -0.000 || -0.012 -1.163 0.006 + 5 0.000 || 1.110 -0.001 0.009 + 6 0.000 || -0.213 0.751 -0.362 + 7 1049.914 || 0.000 0.000 -2.365 + 8 1599.805 || -2.216 -2.086 -0.000 + 9 1599.807 || -2.086 2.216 0.000 + 10 3321.691 || 0.000 0.000 0.410 + 11 3445.527 || -2.978 -2.815 -0.000 + 12 3445.528 || 2.815 -2.978 -0.000 ---------------------------------------------------------------------------- @@ -1165,25 +1256,31 @@ The Zero-Point Energy (Kcal/mol) = 20.68058924 Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.000618 0.014 0.603 0.027 - 2 0.000 || 0.058623 1.352 57.149 2.565 - 3 0.000 || 0.052188 1.204 50.875 2.284 - 4 0.000 || 0.053437 1.233 52.093 2.338 - 5 0.000 || 0.036799 0.849 35.874 1.610 - 6 0.000 || 0.032206 0.743 31.396 1.409 - 7 1049.902 || 0.242403 5.592 236.306 10.608 - 8 1599.747 || 0.401372 9.260 391.277 17.564 - 9 1599.769 || 0.401578 9.265 391.478 17.573 - 10 3321.660 || 0.007286 0.168 7.103 0.319 - 11 3445.425 || 0.727627 16.787 709.327 31.841 - 12 3445.447 || 0.728063 16.797 709.752 31.860 + 1 -0.000 || 0.036728 0.847 35.804 1.607 + 2 -0.000 || 0.052146 1.203 50.835 2.282 + 3 -0.000 || 0.000619 0.014 0.604 0.027 + 4 -0.000 || 0.058614 1.352 57.139 2.565 + 5 0.000 || 0.053434 1.233 52.090 2.338 + 6 0.000 || 0.032105 0.741 31.298 1.405 + 7 1049.914 || 0.242393 5.592 236.297 10.607 + 8 1599.805 || 0.401564 9.264 391.465 17.572 + 9 1599.807 || 0.401580 9.265 391.480 17.573 + 10 3321.691 || 0.007277 0.168 7.094 0.318 + 11 3445.527 || 0.727915 16.794 709.608 31.853 + 12 3445.528 || 0.727946 16.794 709.638 31.854 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 198.2s wall: 198.3s + Task times cpu: 6.2s wall: 5.5s + + + NWChem Input Module + ------------------- + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1194,11 +1291,12 @@ The Zero-Point Energy (Kcal/mol) = 20.68058924 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2013 2013 7.68e+05 8.17e+04 5.90e+05 1326 0 1334 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 -bytes total: 1.62e+09 7.89e+07 1.60e+09 1.39e+07 0.00e+00 1.07e+04 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 5386656 bytes +calls: 2124 2128 5.98e+04 8904 3.60e+04 1116 0 455 +number of processes/call 2.04e+00 3.13e+00 3.20e+00 1.59e+00 0.00e+00 +bytes total: 1.43e+08 8.55e+06 1.13e+08 8.62e+05 0.00e+00 3.64e+03 +bytes remote: 1.13e+08 3.88e+06 9.99e+07 -4.49e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 543384 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1207,25 +1305,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 53 + maximum number of blocks 25 52 current total bytes 0 0 - maximum total bytes 5328312 80848136 - maximum total K-bytes 5329 80849 - maximum total M-bytes 6 81 - - - NWChem Input Module - ------------------- - - - - - + maximum total bytes 511392 82447480 + maximum total K-bytes 512 82448 + maximum total M-bytes 1 83 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -1233,21 +1324,24 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS & CONTRIBUTORS ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, - P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + 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, W. Ma, + M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, 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, R. J. Harrison, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. 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: 198.2s wall: 198.4s + Total times cpu: 8.8s wall: 23.9s