From c5496794997efbef97d20be9942975f07e4b20e4 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Wed, 6 Mar 2013 06:40:47 +0000 Subject: [PATCH] new test --- QA/tests/ch3radical_rot/ch3radical_rot.nw | 37 + QA/tests/ch3radical_rot/ch3radical_rot.out | 2079 ++++++++++++++++++++ 2 files changed, 2116 insertions(+) create mode 100644 QA/tests/ch3radical_rot/ch3radical_rot.nw create mode 100644 QA/tests/ch3radical_rot/ch3radical_rot.out diff --git a/QA/tests/ch3radical_rot/ch3radical_rot.nw b/QA/tests/ch3radical_rot/ch3radical_rot.nw new file mode 100644 index 0000000000..83f0ed1207 --- /dev/null +++ b/QA/tests/ch3radical_rot/ch3radical_rot.nw @@ -0,0 +1,37 @@ + +echo + +start ch3radical_rot +title ch3radical_rot + +geometry noautoz units angstrom nocenter +symmetry c1 +c +0.00000000 +0.00000000 +0.00000000 +h -0.21385373 +0.98738914 +0.39826283 +h -0.78597592 -0.69448290 +0.28059107 +h +0.09050298 +0.04455726 -1.08102723 +end + +BASIS "ao basis" PRINT + * library 6-311G +END + +relativistic + zora on + zora:cutoff_NMR 1d-8 + zora:cutoff 1d-30 +end + +dft + odft + mult 2 + xc b3lyp +end +task dft + +property + gshift + hyperfine + shielding +end +task dft property diff --git a/QA/tests/ch3radical_rot/ch3radical_rot.out b/QA/tests/ch3radical_rot/ch3radical_rot.out new file mode 100644 index 0000000000..7335895576 --- /dev/null +++ b/QA/tests/ch3radical_rot/ch3radical_rot.out @@ -0,0 +1,2079 @@ + argument 1 = ch3radical_rot.nw + + + +============================== echo of input deck ============================== + +echo + +start ch3radical_rot +title ch3radical_rot + +geometry noautoz units angstrom nocenter +symmetry c1 +c +0.00000000 +0.00000000 +0.00000000 +h -0.21385373 +0.98738914 +0.39826283 +h -0.78597592 -0.69448290 +0.28059107 +h +0.09050298 +0.04455726 -1.08102723 +end + +BASIS "ao basis" PRINT + * library 6-311G +END + +relativistic + zora on + zora:cutoff_NMR 1d-8 + zora:cutoff 1d-30 +end + +dft + odft + mult 2 + xc b3lyp +end +task dft + +property + gshift + hyperfine + shielding +end +task dft property +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.1.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2012 + 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 + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = orion + program = ../../../bin/LINUX64/nwchem + date = Tue Mar 5 22:35:16 2013 + + compiled = Tue_Mar_05_22:30:34_2013 + source = /home/niri/nwchem/nwchem-dev + nwchem branch = Development + nwchem revision = 23633 + ga revision = 10143 + input = ch3radical_rot.nw + prefix = ch3radical_rot. + data base = ./ch3radical_rot.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + ch3radical_rot + -------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 0.00000000 + 2 h 1.0000 -0.21385373 0.98738914 0.39826283 + 3 h 1.0000 -0.78597592 -0.69448290 0.28059107 + 4 h 1.0000 0.09050298 0.04455726 -1.08102723 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.6642548041 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -1.7183782404 0.6377135461 -0.7599973936 + + + XYZ format geometry + ------------------- + 4 + geometry + c 0.00000000 0.00000000 0.00000000 + h -0.21385373 0.98738914 0.39826283 + h -0.78597592 -0.69448290 0.28059107 + h 0.09050298 0.04455726 -1.08102723 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 h | 1 c | 2.05214 | 1.08595 + 3 h | 1 c | 2.05172 | 1.08572 + 4 h | 1 c | 2.05172 | 1.08572 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 h | 1 c | 3 h | 110.14 + 2 h | 1 c | 4 h | 110.14 + 3 h | 1 c | 4 h | 110.12 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-311G on all atoms + + + + NWChem DFT Module + ----------------- + + + ch3radical_rot + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.56324000E+03 0.001967 + 1 S 6.82024000E+02 0.015231 + 1 S 1.54973000E+02 0.076127 + 1 S 4.44553000E+01 0.260801 + 1 S 1.30290000E+01 0.616462 + 1 S 1.82773000E+00 0.221006 + + 2 S 2.09642000E+01 0.114660 + 2 S 4.80331000E+00 0.919999 + 2 S 1.45933000E+00 -0.003031 + + 3 P 2.09642000E+01 0.040249 + 3 P 4.80331000E+00 0.237594 + 3 P 1.45933000E+00 0.815854 + + 4 S 4.83456000E-01 1.000000 + + 5 P 4.83456000E-01 1.000000 + + 6 S 1.45585000E-01 1.000000 + + 7 P 1.45585000E-01 1.000000 + + h (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.38650000E+01 0.025494 + 1 S 5.09479000E+00 0.190373 + 1 S 1.15879000E+00 0.852161 + + 2 S 3.25840000E-01 1.000000 + + 3 S 1.02741000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c 6-311G 7 13 4s3p + h 6-311G 3 3 3s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 22 + number of shells: 16 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + 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: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 49 6.0 434 + h 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 184 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.16798055 + + Read atomic ZORA corrections from ./ch3radical_rot.zora_sf + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.16798055 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.485764 + 1-e energy = -70.478707 + 2-e energy = 21.328688 + HOMO = -0.204961 + LUMO = 0.110541 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 9.316D+03 #integrals = 3.039D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_rot.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 6890 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./ch3radical_rot.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 36751 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863999 + Stack Space remaining (MW): 13.11 13106863 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8388353122 -4.95D+01 4.85D-03 3.54D-02 0.3 + 4.29D-03 3.67D-02 + Resetting Diis + d= 0,ls=0.0,diis 2 -39.8520293738 -1.32D-02 2.38D-03 2.12D-03 0.4 + 2.04D-03 2.65D-03 + d= 0,ls=0.0,diis 3 -39.8527214946 -6.92D-04 2.00D-03 1.69D-03 0.6 + 1.25D-03 8.94D-04 + d= 0,ls=0.0,diis 4 -39.8526564353 6.51D-05 9.06D-04 1.57D-03 0.8 + 7.77D-04 1.42D-03 + d= 0,ls=0.0,diis 5 -39.8534281937 -7.72D-04 9.30D-05 1.33D-06 0.9 + 9.19D-05 1.68D-06 + d= 0,ls=0.0,diis 6 -39.8534309800 -2.79D-06 1.27D-05 4.29D-08 1.1 + 7.57D-06 1.69D-08 + d= 0,ls=0.0,diis 7 -39.8534310127 -3.27D-08 1.98D-06 6.35D-10 1.2 + 1.19D-06 5.88D-10 +(nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) + + + Total DFT energy = -39.853431012744 + One electron energy = -71.613628416449 + Coulomb energy = 28.594711894038 + Exchange-Corr. energy = -6.498769294443 + Nuclear repulsion energy = 9.664254804110 + + Scaling correction = 0.008762217177 + + Numeric. integr. density = 9.000000812414 + + Total iterative time = 1.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.019050D+01 + MO Center= -3.5D-05, 1.3D-05, -1.6D-05, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564084 1 C s 2 0.462678 1 C s + + Vector 2 Occ=1.000000D+00 E=-7.005950D-01 + MO Center= -1.6D-01, 6.0D-02, -7.2D-02, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.486140 1 C s 10 0.360602 1 C s + 2 -0.176908 1 C s + + Vector 3 Occ=1.000000D+00 E=-4.145970D-01 + MO Center= -1.2D-01, 2.5D-01, 6.1D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.272447 1 C py 15 0.238370 2 H s + 4 0.179502 1 C py 14 0.175947 2 H s + 9 0.165784 1 C pz 12 0.156693 1 C py + + Vector 4 Occ=1.000000D+00 E=-4.145854D-01 + MO Center= -1.6D-01, -1.5D-01, -1.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.244890 1 C pz 18 0.206432 3 H s + 21 -0.206430 4 H s 5 0.161364 1 C pz + 7 -0.157637 1 C px 17 0.152383 3 H s + 20 -0.152381 4 H s + + Vector 5 Occ=1.000000D+00 E=-2.624009D-01 + MO Center= 1.7D-01, -6.4D-02, 7.6D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.397129 1 C px 7 0.347035 1 C px + 3 0.226994 1 C px 10 0.210288 1 C s + 13 0.175630 1 C pz 6 0.167874 1 C s + 9 0.153472 1 C pz + + Vector 6 Occ=0.000000D+00 E= 5.462520D-02 + MO Center= -4.0D-01, 1.5D-01, -1.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.869114 1 C s 16 -0.920344 2 H s + 19 -0.920012 3 H s 22 -0.920012 4 H s + 11 -0.311438 1 C px 6 0.200564 1 C s + + Vector 7 Occ=0.000000D+00 E= 1.189328D-01 + MO Center= -3.7D-01, 7.8D-01, 1.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.003155 2 H s 19 -1.001969 3 H s + 22 -1.002085 4 H s 12 -0.939997 1 C py + 13 -0.572012 1 C pz 8 -0.196943 1 C py + + Vector 8 Occ=0.000000D+00 E= 1.189573D-01 + MO Center= -4.9D-01, -4.6D-01, -5.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.735489 3 H s 22 -1.735423 4 H s + 13 -0.844889 1 C pz 11 0.543874 1 C px + 12 0.458619 1 C py 9 -0.176989 1 C pz + + Vector 9 Occ=0.000000D+00 E= 2.878063D-01 + MO Center= 1.0D-01, 9.4D-02, 1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.075698 3 H s 21 1.075670 4 H s + 13 1.054612 1 C pz 11 -0.678871 1 C px + 12 -0.572443 1 C py 19 0.263091 3 H s + 22 -0.263085 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.878344D-01 + MO Center= 7.5D-02, -1.6D-01, -3.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -1.242530 2 H s 12 1.173461 1 C py + 13 0.714012 1 C pz 18 0.620821 3 H s + 21 0.620869 4 H s 16 0.304186 2 H s + 19 -0.151583 3 H s 22 -0.151595 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.862469D-01 + MO Center= -3.2D-01, 1.2D-01, -1.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.204565 1 C s 11 -1.186813 1 C px + 15 -0.706753 2 H s 18 -0.707241 3 H s + 21 -0.707241 4 H s 7 0.532918 1 C px + 13 -0.525297 1 C pz 12 0.439708 1 C py + 9 0.235700 1 C pz 8 -0.197766 1 C py + + Vector 12 Occ=0.000000D+00 E= 4.430212D-01 + MO Center= 3.7D-02, -1.4D-02, 1.6D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.594025 1 C s 15 -1.021575 2 H s + 18 -1.022240 3 H s 21 -1.022240 4 H s + 7 -0.565104 1 C px 9 -0.249840 1 C pz + 8 0.209887 1 C py 16 0.190436 2 H s + 19 0.189039 3 H s 22 0.189039 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.831082D-01 + MO Center= -1.3D-01, 2.9D-01, 6.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.862856 2 H s 12 -1.512208 1 C py + 19 -0.931243 3 H s 22 -0.931405 4 H s + 13 -0.920047 1 C pz 8 0.902052 1 C py + 15 -0.585370 2 H s 9 0.548982 1 C pz + 18 0.293445 3 H s 21 0.293497 4 H s + + Vector 14 Occ=0.000000D+00 E= 5.831519D-01 + MO Center= -1.8D-01, -1.7D-01, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.613582 3 H s 22 -1.613488 4 H s + 13 -1.358975 1 C pz 11 0.874815 1 C px + 9 0.810845 1 C pz 12 0.737707 1 C py + 7 -0.521966 1 C px 18 -0.507665 3 H s + 21 0.507636 4 H s 8 -0.440160 1 C py + + Vector 15 Occ=0.000000D+00 E= 7.124761D-01 + MO Center= -2.4D-01, 8.9D-02, -1.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.135307 1 C s 6 -2.118708 1 C s + 16 -0.909471 2 H s 19 -0.910533 3 H s + 22 -0.910533 4 H s 11 -0.559325 1 C px + 2 0.266760 1 C s 13 -0.247660 1 C pz + 12 0.207051 1 C py 15 -0.182824 2 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.017506D+01 + MO Center= -9.1D-05, 3.4D-05, -4.0D-05, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564595 1 C s 2 0.462694 1 C s + + Vector 2 Occ=1.000000D+00 E=-6.647677D-01 + MO Center= -2.0D-01, 7.5D-02, -9.0D-02, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.455931 1 C s 10 0.298531 1 C s + 2 -0.167706 1 C s + + Vector 3 Occ=1.000000D+00 E=-4.022213D-01 + MO Center= -1.3D-01, 2.8D-01, 6.6D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.257117 2 H s 8 0.255492 1 C py + 14 0.181511 2 H s 4 0.173877 1 C py + 9 0.155454 1 C pz + + Vector 4 Occ=1.000000D+00 E=-4.022083D-01 + MO Center= -1.7D-01, -1.6D-01, -2.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.229643 1 C pz 18 0.222659 3 H s + 21 -0.222657 4 H s 17 0.157198 3 H s + 20 -0.157197 4 H s 5 0.156304 1 C pz + + Vector 5 Occ=0.000000D+00 E=-8.552456D-02 + MO Center= 2.2D-01, -8.1D-02, 9.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.513166 1 C px 7 0.260219 1 C px + 10 0.232931 1 C s 13 0.226967 1 C pz + 3 0.198142 1 C px 12 -0.190432 1 C py + 6 0.157126 1 C s + + Vector 6 Occ=0.000000D+00 E= 5.998820D-02 + MO Center= -4.1D-01, 1.5D-01, -1.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.906447 1 C s 16 -0.932513 2 H s + 19 -0.932261 3 H s 22 -0.932261 4 H s + 11 -0.315280 1 C px 6 0.179230 1 C s + + Vector 7 Occ=0.000000D+00 E= 1.250028D-01 + MO Center= -3.7D-01, 7.8D-01, 1.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.039865 2 H s 19 -1.020274 3 H s + 22 -1.020374 4 H s 12 -0.933738 1 C py + 13 -0.568182 1 C pz 8 -0.186458 1 C py + + Vector 8 Occ=0.000000D+00 E= 1.250254D-01 + MO Center= -5.0D-01, -4.6D-01, -5.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.767243 3 H s 22 -1.767186 4 H s + 13 -0.839257 1 C pz 11 0.540246 1 C px + 12 0.455555 1 C py 9 -0.167565 1 C pz + + Vector 9 Occ=0.000000D+00 E= 2.955499D-01 + MO Center= 1.1D-01, 1.0D-01, 1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.086126 1 C pz 18 -1.071820 3 H s + 21 1.071796 4 H s 11 -0.699155 1 C px + 12 -0.589544 1 C py 19 0.206220 3 H s + 22 -0.206215 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.955801D-01 + MO Center= 8.3D-02, -1.8D-01, -4.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -1.238073 2 H s 12 1.208533 1 C py + 13 0.735338 1 C pz 18 0.618567 3 H s + 21 0.618608 4 H s 16 0.238525 2 H s + + Vector 11 Occ=0.000000D+00 E= 4.247055D-01 + MO Center= -6.0D-01, 2.2D-01, -2.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.880896 1 C s 15 -1.097151 2 H s + 18 -1.097913 3 H s 21 -1.097913 4 H s + 11 -0.980653 1 C px 13 -0.434414 1 C pz + 12 0.362654 1 C py 7 0.237099 1 C px + + Vector 12 Occ=0.000000D+00 E= 4.873404D-01 + MO Center= 2.8D-01, -1.1D-01, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.794575 1 C px 11 -0.638735 1 C px + 10 -0.625902 1 C s 15 0.572701 2 H s + 18 0.573035 3 H s 21 0.573035 4 H s + 9 0.351314 1 C pz 8 -0.295075 1 C py + 13 -0.282016 1 C pz 12 0.237930 1 C py + + Vector 13 Occ=0.000000D+00 E= 5.962080D-01 + MO Center= -1.3D-01, 2.8D-01, 6.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.832834 2 H s 12 -1.492089 1 C py + 19 -0.916320 3 H s 22 -0.916463 4 H s + 8 0.911148 1 C py 13 -0.907835 1 C pz + 15 -0.589100 2 H s 9 0.554548 1 C pz + 18 0.295352 3 H s 21 0.295398 4 H s + + Vector 14 Occ=0.000000D+00 E= 5.962519D-01 + MO Center= -1.7D-01, -1.6D-01, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.587617 3 H s 22 -1.587535 4 H s + 13 -1.340916 1 C pz 11 0.863186 1 C px + 9 0.819039 1 C pz 12 0.727893 1 C py + 7 -0.527239 1 C px 18 -0.510915 3 H s + 21 0.510888 4 H s 8 -0.444601 1 C py + + Vector 15 Occ=0.000000D+00 E= 7.395407D-01 + MO Center= -2.0D-01, 7.6D-02, -9.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.127555 1 C s 6 -2.130446 1 C s + 16 -0.887272 2 H s 19 -0.888240 3 H s + 22 -0.888240 4 H s 11 -0.514075 1 C px + 2 0.269399 1 C s 13 -0.227625 1 C pz + 15 -0.201794 2 H s 18 -0.201559 3 H s + + + 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 + overlap 1.000 0.998 1.000 1.000 0.992 1.000 0.999 0.999 0.999 0.999 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.884 0.884 1.000 1.000 0.998 1.000 1.000 1.000 0.999 1.000 + + + alpha 21 22 + beta 21 22 + overlap 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7524 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.11527457 y = 0.04277996 z = -0.05098317 + + moments of inertia (a.u.) + ------------------ + 10.245309495016 -1.293152516281 1.540651951466 + -1.293152516281 7.238781834959 -0.573363542118 + 1.540651951466 -0.573363542118 7.442037199383 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -4.000000 9.000000 + + 1 1 0 0 -0.249077 0.512517 0.956784 -1.718378 + 1 0 1 0 0.092342 -0.190242 -0.355129 0.637714 + 1 0 0 1 -0.110211 0.226652 0.423134 -0.759997 + + 2 2 0 0 -6.125858 -5.199919 -3.324560 2.398621 + 2 1 1 0 0.180874 -0.286639 -0.742087 1.209600 + 2 1 0 1 -0.215389 0.341525 0.884167 -1.441082 + 2 0 2 0 -5.705269 -5.866787 -5.049482 5.211001 + 2 0 1 1 0.080318 -0.127311 -0.328770 0.536399 + 2 0 0 2 -5.733790 -5.821432 -4.933148 5.020790 + + + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 1.2s wall: 2.1s + + + NWChem Input Module + ------------------- + + + NWChem Property Module + ---------------------- + + + ch3radical_rot + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + ch3radical_rot + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 22 + number of shells: 16 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + 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 + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + c 0.70 70 7.0 590 + h 0.35 60 8.0 590 + Grid pruning is: on + Number of quadrature shells: 250 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.16798055 + + Read atomic ZORA corrections from ./ch3radical_rot.zora_sf + + + Loading old vectors from job with title : + +ch3radical_rot + + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 + + #quartets = 9.316D+03 #integrals = 3.039D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_rot.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 6890 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./ch3radical_rot.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 15 Max. recs in file = 36751 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.79 12790265 + Stack Space remaining (MW): 13.11 13106863 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8534305429 -4.95D+01 3.69D-07 1.84D-11 1.6 + 1.48D-07 1.18D-11 + Resetting Diis + d= 0,ls=0.0,diis 2 -39.8534305429 -6.60D-12 9.37D-08 1.00D-11 1.9 + 7.16D-08 8.32D-12 + d= 0,ls=0.0,diis 3 -39.8534305429 -4.85D-12 4.75D-08 5.27D-13 2.1 + 2.67D-08 4.12D-13 + + Commencing ZORA Property Calculations + ------------------------------------- + +dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 133.98467516, 133.98467516) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 121.35019701, 255.33487217) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( 1.82286243, 1.82286243) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( 0.17839907, 2.00126151) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( -2.17234300, -2.17234300) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 2)=( -0.21237349, -2.38471648) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( 1.82311661, 1.82311661) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( 0.17839735, 2.00151396) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 138.22017917, 138.22017917) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 121.76464775, 259.98482692) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( 0.80648814, 0.80648814) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( 0.07906775, 0.88555589) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( -2.17220503, -2.17220503) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( -0.21237443, -2.38457946) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( 0.80632453, 0.80632453) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( 0.07906886, 0.88539339) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 137.93584287, 137.93584287) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 121.73675563, 259.67259851) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -2.89831639, -2.89831639, 0.84505128, 0.84505128) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( -2.90808050, -5.80639689, 0.96332342, 1.80837470) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( 0.35616836, 0.35616836, -0.22379400, -0.22379400) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( 0.54169475, 0.89786311, -0.25510291, -0.47889691) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.42468219, -0.42468219, 0.26636697, 0.26636697) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( -0.64579344, -1.07047563, 0.30365154, 0.57001851) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( 0.35591414, 0.35591414, -0.22379401, -0.22379401) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( 0.54169641, 0.89761055, -0.25510292, -0.47889692) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( -2.07121522, -2.07121522, 0.32569334, 0.32569334) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( -1.65007535, -3.72129058, 0.37126377, 0.69695712) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( 0.15693438, 0.15693438, -0.09892768, -0.09892768) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( 0.23905662, 0.39599100, -0.11277459, -0.21170227) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( -0.42482018, -0.42482018, 0.26636697, 0.26636697) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( -0.64579253, -1.07061270, 0.30365153, 0.57001850) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( 0.15709802, 0.15709802, -0.09892767, -0.09892767) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( 0.23905555, 0.39615357, -0.11277459, -0.21170226) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -2.12644111, -2.12644111, 0.36031317, 0.36031317) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( -1.73402938, -3.86047049, 0.41074854, 0.77106171) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 10.44979431, 10.44979431) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 10.01688522, 20.46667952) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( -1.43538121, -1.43538121) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( -1.66928476, -3.10466597) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( -1.15006276, -1.15006276) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -0.47202877, -1.62209152) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( -1.32544344, -1.32544344) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( -1.78915219, -3.11459562) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 19.67495844, 19.67495844) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 16.52869598, 36.20365442) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( 3.84109984, 3.84109984) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( 2.74865302, 6.58975286) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -1.09039226, -1.09039226) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( -0.53708873, -1.62748099) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( 3.77033245, 3.77033245) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( 2.82581213, 6.59614458) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 12.37064423, 12.37064423) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 10.53068730, 22.90133153) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 2.95183016, 2.95183016, 0.14554846, 0.14554846) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 2.94140248, 5.89323264, 0.17054278, 0.31609124) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( 0.59401984, 0.59401984, -0.16250037, -0.16250037) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( 0.77393374, 1.36795358, -0.19040582, -0.35290619) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( 0.29085388, 0.29085388, 0.00548912, 0.00548912) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( 0.33958345, 0.63043733, 0.00643172, 0.01192084) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( 0.62152200, 0.62152200, -0.05401373, -0.05401373) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( 0.78766164, 1.40918364, -0.06328926, -0.11730299) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( 0.24525362, 0.24525362, 0.06030751, 0.06030751) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 0.28243302, 0.52768665, 0.07066384, 0.13097135) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( -1.09557283, -1.09557283, -0.00203707, -0.00203707) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( -1.00403890, -2.09961173, -0.00238688, -0.00442394) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 0.30578112, 0.30578112, 0.06437199, 0.06437199) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 0.34703448, 0.65281560, 0.07542627, 0.13979826) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( -1.11327607, -1.11327607, -0.07187034, -0.07187034) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( -1.01287559, -2.12615166, -0.08421229, -0.15608263) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( 2.59344283, 2.59344283, 0.00242973, 0.00242973) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 2.74006421, 5.33350704, 0.00284695, 0.00527668) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 3, 1)=( 15.46038551, 15.46038551) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 3, 2)=( 14.26591615, 29.72630167) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 3, 1)=( 5.31396826, 5.31396826) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 3, 2)=( 3.82090081, 9.13486907) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 3, 1)=( -2.47292146, -2.47292146) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 3, 2)=( -1.42103266, -3.89395412) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 3, 1)=( 5.19460321, 5.19460321) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 3, 2)=( 3.95123864, 9.14584184) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 3, 1)=( 15.42414132, 15.42414132) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 3, 2)=( 12.85901765, 28.28315897) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 3, 1)=( -1.73002786, -1.73002786) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 3, 2)=( -1.42501104, -3.15503891) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 3, 1)=( -2.39676281, -2.39676281) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 3, 2)=( -1.50392701, -3.90068982) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 3, 1)=( -1.70543025, -1.70543025) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 3, 2)=( -1.45174013, -3.15717038) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 3, 1)=( 11.62244911, 11.62244911) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 3, 2)=( 9.96031110, 21.58276022) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 1)=( 1.29036751, 1.29036751, 0.21382060, 0.21382060) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 2)=( 1.13311016, 2.42347767, 0.25055510, 0.46437570) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 1)=( -1.57304897, -1.57304897, 0.03844758, 0.03844758) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 2)=( -1.59396408, -3.16701305, 0.04505292, 0.08350050) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 1)=( 0.64957326, 0.64957326, 0.01948740, 0.01948740) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 2)=( 0.61707633, 1.26664960, 0.02283533, 0.04232273) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 1)=( -1.60338697, -1.60338697, -0.07935185, -0.07935185) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 2)=( -1.60890885, -3.21229582, -0.09298453, -0.17233638) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 1)=( 1.68777564, 1.68777564, -0.01426655, -0.01426655) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 2)=( 1.89951922, 3.58729485, -0.01671758, -0.03098413) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 1)=( 0.50605943, 0.50605943, -0.00723212, -0.00723212) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 2)=( 0.41179502, 0.91785445, -0.00847459, -0.01570671) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 1)=( 0.66916315, 0.66916315, 0.09456737, 0.09456737) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 2)=( 0.62676936, 1.29593251, 0.11081409, 0.20538146) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 1)=( 0.51249272, 0.51249272, 0.01700454, 0.01700454) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 2)=( 0.41506141, 0.92755413, 0.01992594, 0.03693048) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 1)=( 2.81217898, 2.81217898, 0.00862088, 0.00862088) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 2)=( 2.93117954, 5.74335852, 0.01010192, 0.01872280) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 4, 1)=( 10.23173802, 10.23173802) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 4, 2)=( 9.70152270, 19.93326072) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 4, 1)=( 0.37177387, 0.37177387) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 4, 2)=( -0.08143047, 0.29034340) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 4, 1)=( -1.43944306, -1.43944306) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 4, 2)=( -0.57190612, -2.01134918) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 4, 1)=( 0.38129097, 0.38129097) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 4, 2)=( -0.09175164, 0.28953933) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 4, 1)=( 10.91580177, 10.91580177) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 4, 2)=( 9.40474532, 20.32054708) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 4, 1)=( -0.23012293, -0.23012293) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 4, 2)=( -0.40714158, -0.63726451) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 4, 1)=( -1.57522343, -1.57522343) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 4, 2)=( -0.42387080, -1.99909422) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 4, 1)=( -0.18401099, -0.18401099) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 4, 2)=( -0.45766766, -0.64167865) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 4, 1)=( 21.35943583, 21.35943583) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 4, 2)=( 17.97897666, 39.33841250) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 4, 1)=( 3.08739158, 3.08739158, 0.10909533, 0.10909533) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 4, 2)=( 3.18416058, 6.27155216, 0.12783793, 0.23693326) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 4, 1)=( -0.04927121, -0.04927121, -0.04985646, -0.04985646) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 4, 2)=( -0.04510267, -0.09437388, -0.05842183, -0.10827829) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 4, 1)=( 0.28400358, 0.28400358, 0.18218037, 0.18218037) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 4, 2)=( 0.07318376, 0.35718734, 0.21347908, 0.39565945) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 4, 1)=( -0.04684089, -0.04684089, -0.04048598, -0.04048598) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 4, 2)=( -0.04395153, -0.09079242, -0.04744149, -0.08792747) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 4, 1)=( 3.00744497, 3.00744497, 0.01850442, 0.01850442) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 4, 2)=( 3.06682528, 6.07427025, 0.02168347, 0.04018788) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 4, 1)=( 0.13363931, 0.13363931, -0.06760955, -0.06760955) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 4, 2)=( 0.20869841, 0.34233771, -0.07922492, -0.14683447) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 4, 1)=( 0.24926635, 0.24926635, 0.04824885, 0.04824885) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 4, 2)=( 0.05600402, 0.30527037, 0.05653803, 0.10478687) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 4, 1)=( 0.14517028, 0.14517028, -0.02205008, -0.02205008) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 4, 2)=( 0.21431102, 0.35948130, -0.02583830, -0.04788839) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 4, 1)=( -0.30451438, -0.30451438, 0.08057518, 0.08057518) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 4, 2)=( -0.28717689, -0.59169127, 0.09441805, 0.17499323) ppm + + Wrote ZORA NMR data to ./ch3radical_rot.zora_nmrcs + + In get_NMRHFine_ZORA:: zora:Knucl= F + dft_zora_Hypefine: ofinite= F + nat_slc= 4 +In dft_zora_Hyperfine:: atomnr( 1)= 1 +In dft_zora_Hyperfine:: atomnr( 2)= 2 +In dft_zora_Hyperfine:: atomnr( 3)= 3 +In dft_zora_Hyperfine:: atomnr( 4)= 4 +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 12.00000000, 680775029.28673279) +gFCSD( 1, 1, 1)= 3.19452044 +gFCSD( 1, 1, 2)= -0.43352192 +gFCSD( 1, 1, 3)= 0.51658776 +gFCSD( 1, 2, 1)= -0.43352192 +gFCSD( 1, 2, 2)= 2.18735371 +gFCSD( 1, 2, 3)= -0.19172890 +gFCSD( 1, 3, 1)= 0.51658776 +gFCSD( 1, 3, 2)= -0.19172890 +gFCSD( 1, 3, 3)= 2.25491974 +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 2,F, 1.00782500, 2118265472.55233526) +gFCSD( 2, 1, 1)= -0.07470659 +gFCSD( 2, 1, 2)= -0.03200200 +gFCSD( 2, 1, 3)= 0.00984920 +gFCSD( 2, 2, 1)= -0.03200309 +gFCSD( 2, 2, 2)= 0.00168220 +gFCSD( 2, 2, 3)= 0.04381142 +gFCSD( 2, 3, 1)= 0.00984861 +gFCSD( 2, 3, 2)= 0.04381211 +gFCSD( 2, 3, 3)= -0.08687194 +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 3,F, 1.00782500, 2118265472.55233526) +gFCSD( 3, 1, 1)= -0.01413218 +gFCSD( 3, 1, 2)= 0.04852253 +gFCSD( 3, 1, 3)= -0.00972647 +gFCSD( 3, 2, 1)= 0.04852373 +gFCSD( 3, 2, 2)= -0.04830497 +gFCSD( 3, 2, 3)= -0.03379037 +gFCSD( 3, 3, 1)= -0.00972723 +gFCSD( 3, 3, 2)= -0.03379061 +gFCSD( 3, 3, 3)= -0.09751251 +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 4,F, 1.00782500, 2118265472.55233526) +gFCSD( 4, 1, 1)= -0.07433499 +gFCSD( 4, 1, 2)= -0.01434442 +gFCSD( 4, 1, 3)= -0.00268740 +gFCSD( 4, 2, 1)= -0.01434451 +gFCSD( 4, 2, 2)= -0.11152133 +gFCSD( 4, 2, 3)= -0.00904875 +gFCSD( 4, 3, 1)= -0.00268605 +gFCSD( 4, 3, 2)= -0.00904923 +gFCSD( 4, 3, 3)= 0.02590665 + + Wrote ZORA NMR data to ./ch3radical_rot.zora_nmrhyp + +(nogshift,skip_gshiftAOev,done_Fji)=( 0,F,T) +In dft_zora_EPR:: slc_spinpolAO= 0 + WARNING: SLC A-B contrib + In dft_zora_EPR:: zora:Knucl= F +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( -0.00134034, -0.00026549, -0.00160583, 0.00194389, 0.00033806, -0.02466771, -0.02432965) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( 0.00045494, 0.00007176, 0.00052670, -0.00120614, -0.00067944, 0.00471067, 0.00403123) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( -0.00054220, -0.00008546, -0.00062766, 0.00143591, 0.00080825, -0.00561301, -0.00480476) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( 0.00045505, 0.00007176, 0.00052681, -0.00120538, -0.00067857, 0.00470986, 0.00403129) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.00028318, -0.00009886, -0.00038204, -0.00085610, -0.00123813, -0.01372379, -0.01496192) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( 0.00020132, 0.00003174, 0.00023306, -0.00053290, -0.00029985, 0.00208303, 0.00178319) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( -0.00054214, -0.00008546, -0.00062760, 0.00143632, 0.00080872, -0.00561345, -0.00480472) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( 0.00020125, 0.00003174, 0.00023299, -0.00053339, -0.00030040, 0.00208355, 0.00178315) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( -0.00035417, -0.00011001, -0.00046418, -0.00066876, -0.00113293, -0.01445837, -0.01559130) + + Wrote ZORA NMR data to ./ch3radical_rot.zora_nmrgshift + + + Wrote ZORA NMR data to ./ch3radical_rot.zora_nmrgshift_AB + + + + Total DFT energy = -39.853430542931 + One electron energy = -71.613633438455 + Coulomb energy = 28.594716033677 + Exchange-Corr. energy = -6.498767942262 + Nuclear repulsion energy = 9.664254804110 + + Scaling correction = 0.008762215916 + + Numeric. integr. density = 9.000000142050 + + Total iterative time = 13.7s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.019050D+01 + MO Center= -3.5D-05, 1.3D-05, -1.6D-05, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564084 1 C s 2 0.462678 1 C s + + Vector 2 Occ=1.000000D+00 E=-7.005943D-01 + MO Center= -1.6D-01, 6.0D-02, -7.2D-02, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.486139 1 C s 10 0.360602 1 C s + 2 -0.176908 1 C s + + Vector 3 Occ=1.000000D+00 E=-4.145962D-01 + MO Center= -1.2D-01, 2.5D-01, 6.1D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.272448 1 C py 15 0.238370 2 H s + 4 0.179503 1 C py 14 0.175947 2 H s + 9 0.165781 1 C pz 12 0.156693 1 C py + + Vector 4 Occ=1.000000D+00 E=-4.145846D-01 + MO Center= -1.6D-01, -1.5D-01, -1.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.244891 1 C pz 18 0.206431 3 H s + 21 -0.206432 4 H s 5 0.161365 1 C pz + 7 -0.157637 1 C px 17 0.152382 3 H s + 20 -0.152383 4 H s + + Vector 5 Occ=1.000000D+00 E=-2.623992D-01 + MO Center= 1.7D-01, -6.4D-02, 7.6D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.397132 1 C px 7 0.347034 1 C px + 3 0.226993 1 C px 10 0.210284 1 C s + 13 0.175632 1 C pz 6 0.167873 1 C s + 9 0.153472 1 C pz + + Vector 6 Occ=0.000000D+00 E= 5.462477D-02 + MO Center= -4.0D-01, 1.5D-01, -1.8D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.869118 1 C s 16 -0.920345 2 H s + 19 -0.920013 3 H s 22 -0.920013 4 H s + 11 -0.311435 1 C px 6 0.200562 1 C s + + Vector 7 Occ=0.000000D+00 E= 1.189325D-01 + MO Center= -3.7D-01, 7.8D-01, 1.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.003161 2 H s 19 -1.001990 3 H s + 22 -1.002069 4 H s 12 -0.940004 1 C py + 13 -0.572004 1 C pz 8 -0.196942 1 C py + + Vector 8 Occ=0.000000D+00 E= 1.189571D-01 + MO Center= -4.9D-01, -4.6D-01, -5.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.735483 3 H s 22 -1.735438 4 H s + 13 -0.844897 1 C pz 11 0.543874 1 C px + 12 0.458610 1 C py 9 -0.176988 1 C pz + + Vector 9 Occ=0.000000D+00 E= 2.878068D-01 + MO Center= 1.0D-01, 9.4D-02, 1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -1.075690 3 H s 21 1.075678 4 H s + 13 1.054622 1 C pz 11 -0.678870 1 C px + 12 -0.572428 1 C py 19 0.263087 3 H s + 22 -0.263084 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.878348D-01 + MO Center= 7.5D-02, -1.6D-01, -3.8D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -1.242531 2 H s 12 1.173470 1 C py + 13 0.713999 1 C pz 18 0.620835 3 H s + 21 0.620855 4 H s 16 0.304183 2 H s + 19 -0.151585 3 H s 22 -0.151590 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.862475D-01 + MO Center= -3.2D-01, 1.2D-01, -1.4D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.204600 1 C s 11 -1.186812 1 C px + 15 -0.706767 2 H s 18 -0.707255 3 H s + 21 -0.707255 4 H s 7 0.532912 1 C px + 13 -0.525297 1 C pz 12 0.439708 1 C py + 9 0.235697 1 C pz 8 -0.197765 1 C py + + Vector 12 Occ=0.000000D+00 E= 4.430214D-01 + MO Center= 3.7D-02, -1.4D-02, 1.6D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.594001 1 C s 15 -1.021566 2 H s + 18 -1.022231 3 H s 21 -1.022231 4 H s + 7 -0.565111 1 C px 9 -0.249843 1 C pz + 8 0.209889 1 C py 16 0.190438 2 H s + 19 0.189041 3 H s 22 0.189041 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.831086D-01 + MO Center= -1.3D-01, 2.9D-01, 6.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.862851 2 H s 12 -1.512227 1 C py + 19 -0.931285 3 H s 22 -0.931358 4 H s + 13 -0.920009 1 C pz 8 0.902065 1 C py + 15 -0.585370 2 H s 9 0.548960 1 C pz + 18 0.293459 3 H s 21 0.293482 4 H s + + Vector 14 Occ=0.000000D+00 E= 5.831523D-01 + MO Center= -1.8D-01, -1.7D-01, -2.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.613552 3 H s 22 -1.613510 4 H s + 13 -1.358998 1 C pz 11 0.874809 1 C px + 9 0.810861 1 C pz 12 0.737664 1 C py + 7 -0.521965 1 C px 18 -0.507657 3 H s + 21 0.507644 4 H s 8 -0.440135 1 C py + + Vector 15 Occ=0.000000D+00 E= 7.124761D-01 + MO Center= -2.4D-01, 8.9D-02, -1.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.135305 1 C s 6 -2.118709 1 C s + 16 -0.909470 2 H s 19 -0.910532 3 H s + 22 -0.910532 4 H s 11 -0.559322 1 C px + 2 0.266760 1 C s 13 -0.247658 1 C pz + 12 0.207050 1 C py 15 -0.182823 2 H s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.017506D+01 + MO Center= -9.1D-05, 3.4D-05, -4.0D-05, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564595 1 C s 2 0.462694 1 C s + + Vector 2 Occ=1.000000D+00 E=-6.647667D-01 + MO Center= -2.0D-01, 7.5D-02, -9.0D-02, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.455930 1 C s 10 0.298530 1 C s + 2 -0.167706 1 C s + + Vector 3 Occ=1.000000D+00 E=-4.022210D-01 + MO Center= -1.3D-01, 2.8D-01, 6.6D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.257118 2 H s 8 0.255493 1 C py + 14 0.181511 2 H s 4 0.173878 1 C py + 9 0.155451 1 C pz + + Vector 4 Occ=1.000000D+00 E=-4.022080D-01 + MO Center= -1.7D-01, -1.6D-01, -2.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.229645 1 C pz 18 0.222658 3 H s + 21 -0.222659 4 H s 17 0.157197 3 H s + 20 -0.157198 4 H s 5 0.156305 1 C pz + + Vector 5 Occ=0.000000D+00 E=-8.552271D-02 + MO Center= 2.2D-01, -8.1D-02, 9.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.513167 1 C px 7 0.260217 1 C px + 10 0.232935 1 C s 13 0.226967 1 C pz + 3 0.198141 1 C px 12 -0.190433 1 C py + 6 0.157127 1 C s + + Vector 6 Occ=0.000000D+00 E= 5.998793D-02 + MO Center= -4.1D-01, 1.5D-01, -1.8D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.906451 1 C s 16 -0.932514 2 H s + 19 -0.932262 3 H s 22 -0.932262 4 H s + 11 -0.315282 1 C px 6 0.179227 1 C s + + Vector 7 Occ=0.000000D+00 E= 1.250021D-01 + MO Center= -3.7D-01, 7.8D-01, 1.9D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.039868 2 H s 19 -1.020300 3 H s + 22 -1.020352 4 H s 12 -0.933745 1 C py + 13 -0.568171 1 C pz 8 -0.186457 1 C py + + Vector 8 Occ=0.000000D+00 E= 1.250248D-01 + MO Center= -5.0D-01, -4.6D-01, -5.7D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.767232 3 H s 22 -1.767202 4 H s + 13 -0.839266 1 C pz 11 0.540246 1 C px + 12 0.455543 1 C py 9 -0.167565 1 C pz + + Vector 9 Occ=0.000000D+00 E= 2.955504D-01 + MO Center= 1.1D-01, 1.0D-01, 1.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.086134 1 C pz 18 -1.071813 3 H s + 21 1.071803 4 H s 11 -0.699153 1 C px + 12 -0.589529 1 C py 19 0.206218 3 H s + 22 -0.206217 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.955805D-01 + MO Center= 8.3D-02, -1.8D-01, -4.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -1.238075 2 H s 12 1.208539 1 C py + 13 0.735325 1 C pz 18 0.618579 3 H s + 21 0.618596 4 H s 16 0.238525 2 H s + + Vector 11 Occ=0.000000D+00 E= 4.247056D-01 + MO Center= -6.0D-01, 2.2D-01, -2.7D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.880907 1 C s 15 -1.097155 2 H s + 18 -1.097919 3 H s 21 -1.097919 4 H s + 11 -0.980647 1 C px 13 -0.434412 1 C pz + 12 0.362651 1 C py 7 0.237092 1 C px + + Vector 12 Occ=0.000000D+00 E= 4.873424D-01 + MO Center= 2.8D-01, -1.1D-01, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.794579 1 C px 11 -0.638744 1 C px + 10 -0.625877 1 C s 15 0.572690 2 H s + 18 0.573024 3 H s 21 0.573024 4 H s + 9 0.351316 1 C pz 8 -0.295077 1 C py + 13 -0.282020 1 C pz 12 0.237933 1 C py + + Vector 13 Occ=0.000000D+00 E= 5.962080D-01 + MO Center= -1.3D-01, 2.8D-01, 6.6D-02, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.832830 2 H s 12 -1.492111 1 C py + 19 -0.916365 3 H s 22 -0.916416 4 H s + 8 0.911161 1 C py 13 -0.907797 1 C pz + 15 -0.589098 2 H s 9 0.554525 1 C pz + 18 0.295366 3 H s 21 0.295382 4 H s + + Vector 14 Occ=0.000000D+00 E= 5.962517D-01 + MO Center= -1.7D-01, -1.6D-01, -2.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.587588 3 H s 22 -1.587558 4 H s + 13 -1.340942 1 C pz 11 0.863182 1 C px + 9 0.819055 1 C pz 12 0.727850 1 C py + 7 -0.527236 1 C px 18 -0.510905 3 H s + 21 0.510896 4 H s 8 -0.444575 1 C py + + Vector 15 Occ=0.000000D+00 E= 7.395412D-01 + MO Center= -2.0D-01, 7.6D-02, -9.1D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.127552 1 C s 6 -2.130446 1 C s + 16 -0.887271 2 H s 19 -0.888238 3 H s + 22 -0.888238 4 H s 11 -0.514073 1 C px + 2 0.269399 1 C s 13 -0.227623 1 C pz + 15 -0.201794 2 H s 18 -0.201559 3 H s + + + 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 + overlap 1.000 0.998 1.000 1.000 0.992 1.000 0.999 0.999 0.999 0.999 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.884 0.884 1.000 1.000 0.998 1.000 1.000 1.000 0.999 1.000 + + + alpha 21 22 + beta 21 22 + overlap 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7524 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.11527457 y = 0.04277996 z = -0.05098317 + + moments of inertia (a.u.) + ------------------ + 10.245309495016 -1.293152516281 1.540651951466 + -1.293152516281 7.238781834959 -0.573363542118 + 1.540651951466 -0.573363542118 7.442037199383 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -4.000000 9.000000 + + 1 1 0 0 -0.249077 0.512517 0.956784 -1.718378 + 1 0 1 0 0.092342 -0.190242 -0.355129 0.637714 + 1 0 0 1 -0.110211 0.226652 0.423134 -0.759997 + + 2 2 0 0 -6.125871 -5.199930 -3.324562 2.398621 + 2 1 1 0 0.180874 -0.286637 -0.742089 1.209600 + 2 1 0 1 -0.215389 0.341524 0.884169 -1.441082 + 2 0 2 0 -5.705281 -5.866795 -5.049487 5.211001 + 2 0 1 1 0.080318 -0.127310 -0.328771 0.536399 + 2 0 0 2 -5.733803 -5.821440 -4.933153 5.020790 + + + Parallel integral file used 4 records with 0 large values + + + ZORA NMR Hyperfine + ------------------ + + + Hyperfine Tensor (in au) + ------------------------ + +nat_slc= 4 + In hnd_hyperfine_zora:: atomnr( 1)= 1 + In hnd_hyperfine_zora:: atomnr( 2)= 2 + In hnd_hyperfine_zora:: atomnr( 3)= 3 + In hnd_hyperfine_zora:: atomnr( 4)= 4 +(con,gnu,isonr,const_hfine)( 1, 1)=( 95.52131600, 1.40482200, 13, 134.19044619) +(con,gnu,isonr,const_hfine)( 2, 2)=( 95.52131600, 5.58568920, 1, 533.55238316) +(con,gnu,isonr,const_hfine)( 3, 3)=( 95.52131600, 5.58568920, 1, 533.55238316) +(con,gnu,isonr,const_hfine)( 4, 4)=( 95.52131600, 5.58568920, 1, 533.55238316) + + Read ZORA NMR data from ./ch3radical_rot.zora_nmrhyp + + NWChem CPHF Module + ------------------ + + + scftype = UHF + nalpha = 5 + nbeta = 4 + variables = 157 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + + #quartets = 9.316D+03 #integrals = 3.039D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_rot.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 6890 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 1.308338895034478E-006 + + +Iterative solution of linear equations + No. of variables 157 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 18.6 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 2.65D-05 19.3 + + Parallel integral file used 4 records with 0 large values + + + Wrote CPHF data to ./ch3radical_rot.zora_hypcphf + +NATOMS= 4 +NW:(dia,par,dia+par)(1,1,1)=( 3.19452044 -0.00038226 3.19413818 ) +NW:(dia,par,dia+par)(1,2,1)=( -0.43352192 -0.00029868 -0.43382060 ) +NW:(dia,par,dia+par)(1,3,1)=( 0.51658776 0.00035595 0.51694370 ) +NW:(dia,par,dia+par)(2,1,1)=( -0.43352192 -0.00029868 -0.43382060 ) +NW:(dia,par,dia+par)(2,2,1)=( 2.18735371 -0.00107597 2.18627774 ) +NW:(dia,par,dia+par)(2,3,1)=( -0.19172890 -0.00013196 -0.19186087 ) +NW:(dia,par,dia+par)(3,1,1)=( 0.51658776 0.00035595 0.51694370 ) +NW:(dia,par,dia+par)(3,2,1)=( -0.19172890 -0.00013196 -0.19186087 ) +NW:(dia,par,dia+par)(3,3,1)=( 2.25491974 -0.00102957 2.25389016 ) +NW:(dia,par,dia+par)(1,1,2)=( -0.07470659 0.00001520 -0.07469139 ) +NW:(dia,par,dia+par)(1,2,2)=( -0.03200255 0.00001467 -0.03198788 ) +NW:(dia,par,dia+par)(1,3,2)=( 0.00984891 -0.00001779 0.00983112 ) +NW:(dia,par,dia+par)(2,1,2)=( -0.03200255 0.00001467 -0.03198788 ) +NW:(dia,par,dia+par)(2,2,2)=( 0.00168220 0.00002007 0.00170227 ) +NW:(dia,par,dia+par)(2,3,2)=( 0.04381176 -0.00000963 0.04380214 ) +NW:(dia,par,dia+par)(3,1,2)=( 0.00984891 -0.00001779 0.00983112 ) +NW:(dia,par,dia+par)(3,2,2)=( 0.04381176 -0.00000963 0.04380214 ) +NW:(dia,par,dia+par)(3,3,2)=( -0.08687194 0.00003853 -0.08683341 ) +NW:(dia,par,dia+par)(1,1,3)=( -0.01413218 0.00000360 -0.01412858 ) +NW:(dia,par,dia+par)(1,2,3)=( 0.04852313 -0.00000103 0.04852210 ) +NW:(dia,par,dia+par)(1,3,3)=( -0.00972685 -0.00000996 -0.00973681 ) +NW:(dia,par,dia+par)(2,1,3)=( 0.04852313 -0.00000103 0.04852210 ) +NW:(dia,par,dia+par)(2,2,3)=( -0.04830497 0.00002797 -0.04827700 ) +NW:(dia,par,dia+par)(2,3,3)=( -0.03379049 0.00001716 -0.03377334 ) +NW:(dia,par,dia+par)(3,1,3)=( -0.00972685 -0.00000996 -0.00973681 ) +NW:(dia,par,dia+par)(3,2,3)=( -0.03379049 0.00001716 -0.03377334 ) +NW:(dia,par,dia+par)(3,3,3)=( -0.09751251 0.00004224 -0.09747027 ) +NW:(dia,par,dia+par)(1,1,4)=( -0.07433499 0.00001174 -0.07432325 ) +NW:(dia,par,dia+par)(1,2,4)=( -0.01434447 0.00001526 -0.01432920 ) +NW:(dia,par,dia+par)(1,3,4)=( -0.00268673 -0.00000668 -0.00269341 ) +NW:(dia,par,dia+par)(2,1,4)=( -0.01434447 0.00001526 -0.01432920 ) +NW:(dia,par,dia+par)(2,2,4)=( -0.11152133 0.00004967 -0.11147167 ) +NW:(dia,par,dia+par)(2,3,4)=( -0.00904899 0.00000527 -0.00904372 ) +NW:(dia,par,dia+par)(3,1,4)=( -0.00268673 -0.00000668 -0.00269341 ) +NW:(dia,par,dia+par)(3,2,4)=( -0.00904899 0.00000527 -0.00904372 ) +NW:(dia,par,dia+par)(3,3,4)=( 0.02590665 0.00001241 0.02591906 ) + Atom: 1 C + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) 2.5456 A(MHz) 341.5949 + 3.1945 -0.4335 0.5166 428.6741 -58.1745 69.3211 + -0.4335 2.1874 -0.1917 -58.1745 293.5220 -25.7282 + 0.5166 -0.1917 2.2549 69.3211 -25.7282 302.5887 + + PSO-Spin-Orbit terms: + isotropic A(au) -0.0008 A(MHz) -0.1113 + -0.0004 -0.0003 0.0004 -0.0513 -0.0401 0.0478 + -0.0003 -0.0011 -0.0001 -0.0401 -0.1444 -0.0177 + 0.0004 -0.0001 -0.0010 0.0478 -0.0177 -0.1382 + + Total hyperfine coupling tensor: + isotropic A(au) 2.5448 A(MHz) 341.4836 + 3.1941 -0.4338 0.5169 428.6228 -58.2146 69.3689 + -0.4338 2.1863 -0.1919 -58.2146 293.3776 -25.7459 + 0.5169 -0.1919 2.2539 69.3689 -25.7459 302.4505 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 1.5585 1.0000 0.0000 209.1364 134.1904 0.0001 + + Principal Components and Axis System + 1 2 3 1 2 3 + 2.0253 2.0253 3.5838 271.7715 271.7716 480.9079 + +1 -0.4924 0.0867 0.8660 +2 -0.4154 0.8509 -0.3214 +3 0.7648 0.5181 0.3830 + + + + Atom: 2 H + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) -0.0533 A(MHz) -28.4377 + -0.0747 -0.0320 0.0098 -39.8599 -17.0750 5.2549 + -0.0320 0.0017 0.0438 -17.0750 0.8975 23.3759 + 0.0098 0.0438 -0.0869 5.2549 23.3759 -46.3507 + + PSO-Spin-Orbit terms: + isotropic A(au) 0.0000 A(MHz) 0.0131 + 0.0000 0.0000 0.0000 0.0081 0.0078 -0.0095 + 0.0000 0.0000 0.0000 0.0078 0.0107 -0.0051 + 0.0000 0.0000 0.0000 -0.0095 -0.0051 0.0206 + + Total hyperfine coupling tensor: + isotropic A(au) -0.0533 A(MHz) -28.4246 + -0.0747 -0.0320 0.0098 -39.8518 -17.0672 5.2454 + -0.0320 0.0017 0.0438 -17.0672 0.9083 23.3707 + 0.0098 0.0438 -0.0868 5.2454 23.3707 -46.3302 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 0.1435 0.3378 0.5952 76.5528 180.2148 317.5817 + + Principal Components and Axis System + 1 2 3 1 2 3 + -0.1169 -0.0694 0.0265 -62.3915 -37.0435 14.1613 + +1 -0.4924 0.8321 -0.2553 +2 -0.4152 0.0332 0.9091 +3 0.7650 0.5537 0.3291 + + + + Atom: 3 H + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) -0.0533 A(MHz) -28.4472 + -0.0141 0.0485 -0.0097 -7.5403 25.8896 -5.1898 + 0.0485 -0.0483 -0.0338 25.8896 -25.7732 -18.0290 + -0.0097 -0.0338 -0.0975 -5.1898 -18.0290 -52.0280 + + PSO-Spin-Orbit terms: + isotropic A(au) 0.0000 A(MHz) 0.0131 + 0.0000 0.0000 0.0000 0.0019 -0.0006 -0.0053 + 0.0000 0.0000 0.0000 -0.0006 0.0149 0.0092 + 0.0000 0.0000 0.0000 -0.0053 0.0092 0.0225 + + Total hyperfine coupling tensor: + isotropic A(au) -0.0533 A(MHz) -28.4340 + -0.0141 0.0485 -0.0097 -7.5383 25.8891 -5.1951 + 0.0485 -0.0483 -0.0338 25.8891 -25.7583 -18.0198 + -0.0097 -0.0338 -0.0975 -5.1951 -18.0198 -52.0055 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 0.1435 0.3375 0.5955 76.5762 180.0929 317.7130 + + Principal Components and Axis System + 1 2 3 1 2 3 + -0.1170 -0.0694 0.0265 -62.4143 -37.0498 14.1619 + +1 -0.1711 -0.6164 0.7686 +2 0.5293 0.6005 0.5994 +3 0.8310 -0.5094 -0.2236 + + + + Atom: 4 H + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) -0.0533 A(MHz) -28.4472 + -0.0743 -0.0143 -0.0027 -39.6616 -7.6535 -1.4335 + -0.0143 -0.1115 -0.0090 -7.6535 -59.5025 -4.8281 + -0.0027 -0.0090 0.0259 -1.4335 -4.8281 13.8226 + + PSO-Spin-Orbit terms: + isotropic A(au) 0.0000 A(MHz) 0.0131 + 0.0000 0.0000 0.0000 0.0063 0.0081 -0.0036 + 0.0000 0.0000 0.0000 0.0081 0.0265 0.0028 + 0.0000 0.0000 0.0000 -0.0036 0.0028 0.0066 + + Total hyperfine coupling tensor: + isotropic A(au) -0.0533 A(MHz) -28.4340 + -0.0743 -0.0143 -0.0027 -39.6553 -7.6454 -1.4371 + -0.0143 -0.1115 -0.0090 -7.6454 -59.4760 -4.8253 + -0.0027 -0.0090 0.0259 -1.4371 -4.8253 13.8292 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 0.1435 0.3375 0.5955 76.5762 180.0929 317.7130 + + Principal Components and Axis System + 1 2 3 1 2 3 + -0.1170 -0.0694 0.0265 -62.4143 -37.0498 14.1619 + +1 0.3215 0.9468 -0.0176 +2 0.9446 -0.3219 -0.0636 +3 0.0658 -0.0038 0.9978 + + + + + Scalar ZORA NMR Shielding + ------------------------- + + switch_skip_cphf= F + switch_nmrcs_analysis= F + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + +(j,k)( 1)=( 0.00000000, -0.20000000) +(j,k)( 2)=( 0.00000000, -0.20000000) +(j,k)( 3)=( 0.00000000, -0.20000000) +(j,k)( 4)=( 0.00000000, -0.20000000) +(j,k)( 5)=( 0.00000000, -0.20000000) +(j,k)( 6)=( 0.00000000, -0.20000000) +(j,k)( 7)=( 0.00000000, -0.20000000) +(j,k)( 8)=( 0.00000000, -0.20000000) +(j,k)( 9)=( 0.00000000, -0.20000000) +(j,k)( 10)=( 0.00000000, -0.20000000) +(j,k)( 11)=( 0.00000000, -0.20000000) +(j,k)( 12)=( 0.00000000, -0.20000000) + nat_slc= 4 +atomnr( 1)= 1 +atomnr( 2)= 2 +atomnr( 3)= 3 +atomnr( 4)= 4 + + Read ZORA NMR data from ./ch3radical_rot.zora_nmrcs + + NWChem CPHF Module + ------------------ + + + scftype = UHF + nalpha = 5 + nbeta = 4 + variables = 157 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + + #quartets = 9.316D+03 #integrals = 3.039D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_rot.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 6890 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 1.308338890541291E-006 + + +Iterative solution of linear equations + No. of variables 157 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 21.3 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 3.41D-01 22.0 + 2 6 7.98D-03 22.7 + 3 9 4.66D-04 23.3 + 4 12 1.16D-05 24.0 + + Parallel integral file used 4 records with 0 large values + + + Wrote CPHF data to ./ch3radical_rot.shieldcphf + + Calc. par tensor-> zora + Atom: 1 C + Diamagnetic + 249.5285 2.8991 -3.4552 + 2.8991 256.2635 1.2815 + -3.4552 1.2815 255.8121 + + Paramagnetic + -99.6171 -47.1301 56.1388 + -47.1301 -209.0949 -20.8535 + 56.1388 -20.8535 -201.7508 + + Total Shielding Tensor + 149.9114 -44.2309 52.6836 + -44.2309 47.1686 -19.5719 + 52.6836 -19.5719 54.0614 + + isotropic = 83.7138 + anisotropy = 158.8723 + + Principal Components and Axis System + 1 2 3 + 189.6286 30.7717 30.7410 + + 1 0.8660 -0.4924 0.0869 + 2 -0.3215 -0.4152 0.8510 + 3 0.3830 0.7650 0.5179 + + + + Atom: 2 H + Diamagnetic + 26.3599 -1.7211 -0.9832 + -1.7211 36.7313 4.4801 + -0.9832 4.4801 28.2348 + + Paramagnetic + 3.0445 0.6163 1.1010 + 0.6163 -9.2889 -5.6512 + 1.1010 -5.6512 -0.5048 + + Total Shielding Tensor + 29.4045 -1.1048 0.1178 + -1.1048 27.4425 -1.1711 + 0.1178 -1.1711 27.7301 + + isotropic = 28.1923 + anisotropy = 2.8205 + + Principal Components and Axis System + 1 2 3 + 30.0726 28.2899 26.2145 + + 1 0.8345 -0.4924 0.2473 + 2 -0.4749 -0.4152 0.7759 + 3 0.2794 0.7650 0.5803 + + + + Atom: 3 H + Diamagnetic + 32.1498 5.9507 -2.6160 + 5.9507 31.8705 -2.2334 + -2.6160 -2.2334 27.3261 + + Paramagnetic + -2.4721 -6.7509 3.4105 + -6.7509 -4.9610 2.9496 + 3.4105 2.9496 0.6747 + + Total Shielding Tensor + 29.6777 -0.8002 0.7945 + -0.8002 26.9094 0.7162 + 0.7945 0.7162 28.0008 + + isotropic = 28.1960 + anisotropy = 2.8209 + + Principal Components and Axis System + 1 2 3 + 30.0766 28.2932 26.2181 + + 1 0.9385 -0.1711 0.2997 + 2 -0.1691 0.5291 0.8315 + 3 0.3009 0.8311 -0.4677 + + + + Atom: 4 H + Diamagnetic + 26.2048 0.1974 -1.6740 + 0.1974 26.3948 -0.2886 + -1.6740 -0.2886 38.7467 + + Paramagnetic + 2.5708 -0.4792 3.3666 + -0.4792 2.0301 -0.2248 + 3.3666 -0.2248 -11.3593 + + Total Shielding Tensor + 28.7756 -0.2819 1.6926 + -0.2819 28.4249 -0.5134 + 1.6926 -0.5134 27.3874 + + isotropic = 28.1960 + anisotropy = 2.8209 + + Principal Components and Axis System + 1 2 3 + 30.0766 28.2932 26.2181 + + 1 0.7792 0.3216 -0.5379 + 2 -0.3034 0.9446 0.1252 + 3 0.5484 0.0656 0.8336 + + + + + ZORA g-Shift + ------------ + + + g-Shift Tensor (in ppm) + ----------------------- + + + Read ZORA NMR data from ./ch3radical_rot.zora_nmrgshift + + + Read ZORA NMR data from ./ch3radical_rot.zora_nmrgshift_AB + +nocc=( 5, 4) nclos=( 0, 0) nvirt=( 17, 18) scftyp=UHF) + coeffpol= 4.00000000000000 + NWChem CPHF Module + ------------------ + + + scftype = UHF + nalpha = 5 + nbeta = 4 + variables = 157 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + + #quartets = 9.316D+03 #integrals = 3.039D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_rot.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 6890 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 1.308338889687083E-006 + + +Iterative solution of linear equations + No. of variables 157 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 26.0 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 3.41D-01 26.7 + 2 6 7.98D-03 27.4 + 3 9 4.66D-04 28.0 + 4 12 1.16D-05 28.7 + + Parallel integral file used 4 records with 0 large values + + + Wrote CPHF data to ./ch3radical_rot.zora_gshiftcphf + +NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.873058 -0.002026 0.204470 -0.323845 -0.121401 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.008481 0.000544 -0.010142 0.022208 0.012610 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.010107 -0.000648 0.012074 -0.026483 -0.015057 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.008482 0.000544 -0.010135 0.022199 0.012609 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.853355 -0.000762 0.180927 -0.272179 -0.092014 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.003750 0.000241 -0.004480 0.009838 0.005599 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.010107 -0.000648 0.012078 -0.026488 -0.015058 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.003750 0.000241 -0.004484 0.009844 0.005600 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.854676 -0.000846 0.182501 -0.275685 -0.094030 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.848729 -0.002291 0.167860 -0.485260 -0.319691 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.004450 0.000616 -0.058419 -0.147126 -0.204929 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.005302 -0.000733 0.069600 0.175271 0.244137 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.004450 0.000616 -0.058421 -0.147127 -0.204931 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.838393 -0.000861 0.032164 -0.827120 -0.795817 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.001967 0.000272 -0.025835 -0.065135 -0.090698 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.005302 -0.000733 0.069599 0.175271 0.244136 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.001967 0.000272 -0.025834 -0.065135 -0.090697 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.839085 -0.000956 0.041257 -0.804132 -0.763831 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.024330 0.000265 0.036609 0.161416 0.198291 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.004031 -0.000072 0.048277 0.169334 0.217540 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.004805 0.000085 -0.057526 -0.201754 -0.259194 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.004031 -0.000072 0.048287 0.169325 0.217540 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.014962 0.000099 0.148763 0.554941 0.703803 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.001783 -0.000032 0.021356 0.074973 0.096297 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.004805 0.000085 -0.057521 -0.201759 -0.259194 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.001783 -0.000032 0.021350 0.074979 0.096297 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.015591 0.000110 0.141245 0.528447 0.669802 ) + Diamagnetic + -0.0243 0.0040 -0.0048 + 0.0040 -0.0150 0.0018 + -0.0048 0.0018 -0.0156 + + Paramagnetic + 0.1983 0.2175 -0.2592 + 0.2175 0.7038 0.0963 + -0.2592 0.0963 0.6698 + + Total g shift Tensor + 0.1740 0.2216 -0.2640 + 0.2216 0.6888 0.0981 + -0.2640 0.0981 0.6542 + + isotropic = 0.5057 + anisotropy = 0.3982 + + Principal Components and Axis System + 1 2 3 + 0.7711 0.7709 -0.0250 + + 1 0.0868 -0.4924 0.8660 + 2 0.8511 -0.4152 -0.3214 + 3 0.5178 0.7649 0.3830 + + + + + Task times cpu: 23.2s wall: 25.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + array 0 => double precision sf 1(22,22), handle: -981 + array 1 => double precision sf 1(22,22), handle: -980 + array 2 => double precision dft_zora_Hyperfine: g_AtNr(1,4), handle: -926 + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 1914 1910 3.10e+05 7211 8.96e+04 491 0 0 +number of processes/call 1.05e+00 1.79e+00 1.32e+00 1.94e+00 0.00e+00 +bytes total: 3.42e+07 4.63e+06 2.15e+07 2.56e+05 0.00e+00 0.00e+00 +bytes remote: 2.06e+07 1.89e+06 1.53e+07 -7.66e+04 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 158192 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 64 67 + current total bytes 0 0 + maximum total bytes 2683024 22511336 + maximum total K-bytes 2684 22512 + maximum total M-bytes 3 23 + + + 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 + "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 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, + J. Mullin, P. Nichols, R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, + M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, + M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, + R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, + L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, + G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 24.4s wall: 28.8s