diff --git a/QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.nw b/QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.nw new file mode 100644 index 0000000000..291a1b46f3 --- /dev/null +++ b/QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.nw @@ -0,0 +1,38 @@ +echo + +start ch3radical_unrot_mp +title ch3radical_unrot_mp + +geometry noautoz units angstrom nocenter +symmetry c1 +c 0.0 0.0 0.0 +h 1.028 0.0 -0.350 +h -0.514 0.890 -0.350 +h -0.514 -0.890 -0.350 +end + +BASIS "ao basis" PRINT + * library 6-311G +END + +relativistic + zora on + zora:cutoff_NMR 1d-8 + zora:cutoff 1d-30 +# modelpotentia 1 = 4c density, 2 = 2c density + modelpotential 2 +end + +dft + odft + mult 2 + xc b3lyp +end +task dft + +property + gshift + hyperfine + shielding +end +task dft property diff --git a/QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.out b/QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.out new file mode 100644 index 0000000000..6dd78e74a3 --- /dev/null +++ b/QA/tests/ch3radical_unrot_mp/ch3radical_unrot_mp.out @@ -0,0 +1,2453 @@ + argument 1 = ch3radical_unrot_mp.nw + + + +============================== echo of input deck ============================== +echo + +start ch3radical_unrot_mp +title ch3radical_unrot_mp + +geometry noautoz units angstrom nocenter +symmetry c1 +c 0.0 0.0 0.0 +h 1.028 0.0 -0.350 +h -0.514 0.890 -0.350 +h -0.514 -0.890 -0.350 +end + +BASIS "ao basis" PRINT + * library 6-311G +END + +relativistic + zora on + zora:cutoff_NMR 1d-8 + zora:cutoff 1d-30 +# modelpotentia 1 = 4c density, 2 = 2c density + modelpotential 2 +end + +dft + odft + mult 2 + xc b3lyp +end +task dft + +property + gshift + hyperfine + shielding +end +task dft property +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2015 + 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 = kohn + program = ../../../bin/LINUX64/nwchem + date = Fri Mar 10 11:35:04 2017 + + compiled = Fri_Mar_10_10:27:41_2017 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + nwchem revision = 28547 + ga revision = 10719 + input = ch3radical_unrot_mp.nw + prefix = ch3radical_unrot_mp. + data base = ./ch3radical_unrot_mp.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + ch3radical_unrot_mp + ------------------- + + 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 1.02800000 0.00000000 -0.35000000 + 3 h 1.0000 -0.51400000 0.89000000 -0.35000000 + 4 h 1.0000 -0.51400000 -0.89000000 -0.35000000 + + Atomic Mass + ----------- + + c 12.000000 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.6642548292 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -1.9842122880 + + + XYZ format geometry + ------------------- + 4 + geometry + c 0.00000000 0.00000000 0.00000000 + h 1.02800000 0.00000000 -0.35000000 + h -0.51400000 0.89000000 -0.35000000 + h -0.51400000 -0.89000000 -0.35000000 + + ============================================================================== + 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_unrot_mp + + + 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 + + + + + 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 + + + + Using Relativistic ZORA Model Potential Approach + C. van Wullen, J. Chem. Phys. 109, 392 (1998) + C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) + + Reading Model Potential File: + /home/niri/nwchem/nwchem-trunk/src/basis/libraries/rel-modelpotentials/modbas.2c + + 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_unrot_mp.zora_sf + + dft_zora_read: failed to open./ch3radical_unrot_mp.zora_sf + Generating atomic ZORA corrections + ---------------------------------- + + In dft_scf:: zora:Knucl= F + + Grid_pts file = ./ch3radical_unrot_mp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 801076 + + + Wrote atomic ZORA corrections to ./ch3radical_unrot_mp.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: 0.5 + Time prior to 1st pass: 0.5 + + #quartets = 9.316D+03 #integrals = 2.804D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_unrot_mp.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 150213 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.86 12863944 + Stack Space remaining (MW): 13.11 13105844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8389604776 -4.95D+01 4.85D-03 3.54D-02 0.5 + 4.29D-03 3.67D-02 + d= 0,ls=0.0,diis 2 -39.8521548762 -1.32D-02 2.38D-03 2.12D-03 0.6 + 2.04D-03 2.66D-03 + d= 0,ls=0.0,diis 3 -39.8528472167 -6.92D-04 1.07D-03 1.69D-03 0.7 + 6.16D-04 8.95D-04 + d= 0,ls=0.0,diis 4 -39.8535401529 -6.93D-04 8.10D-05 1.99D-06 0.7 + 1.84D-04 2.72D-05 + d= 0,ls=0.0,diis 5 -39.8535551062 -1.50D-05 7.98D-05 1.07D-06 0.8 + 7.29D-05 9.92D-07 + d= 0,ls=0.0,diis 6 -39.8535569386 -1.83D-06 9.08D-06 1.67D-08 0.8 + 5.21D-06 5.70D-09 + Resetting Diis + d= 0,ls=0.0,diis 7 -39.8535569536 -1.50D-08 1.31D-06 8.67D-11 0.9 + 5.21D-07 1.21D-10 +(nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) + + + Total DFT energy = -39.853556953631 + One electron energy = -71.613805345626 + Coulomb energy = 28.594778553339 + Exchange-Corr. energy = -6.498784990544 + Nuclear repulsion energy = 9.664254829200 + + Scaling correction = 0.008762255608 + + Numeric. integr. density = 9.000000811749 + + Total iterative time = 0.5s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.019054D+01 + MO Center= -5.6D-08, -5.1D-15, -4.0D-05, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564089 1 C s 2 0.462674 1 C s + + Vector 2 Occ=1.000000D+00 E=-7.005959D-01 + MO Center= -1.9D-04, -1.4D-12, -1.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.486144 1 C s 10 0.360597 1 C s + 2 -0.176907 1 C s 1 -0.112111 1 C s + 14 0.097915 2 H s 17 0.097977 3 H s + 20 0.097977 4 H s 15 0.080513 2 H s + 18 0.080544 3 H s 21 0.080544 4 H s + + Vector 3 Occ=1.000000D+00 E=-4.145968D-01 + MO Center= 2.4D-01, -3.6D-08, -1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.320133 1 C px 15 0.238370 2 H s + 3 0.210924 1 C px 11 0.184116 1 C px + 14 0.175948 2 H s 18 -0.119168 3 H s + 21 -0.119168 4 H s 16 0.114404 2 H s + 17 -0.087968 3 H s 20 -0.087968 4 H s + + Vector 4 Occ=1.000000D+00 E=-4.145852D-01 + MO Center= -2.4D-01, 3.6D-08, -1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.320137 1 C py 4 0.210948 1 C py + 18 0.206431 3 H s 21 -0.206431 4 H s + 12 0.184113 1 C py 17 0.152383 3 H s + 20 -0.152383 4 H s 19 0.099081 3 H s + 22 -0.099081 4 H s + + Vector 5 Occ=1.000000D+00 E=-2.623999D-01 + MO Center= 1.7D-06, 5.5D-14, 2.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.458568 1 C pz 9 0.400724 1 C pz + 5 0.262112 1 C pz 10 0.210284 1 C s + 6 0.167876 1 C s 2 -0.053793 1 C s + 14 -0.039054 2 H s 15 -0.038985 2 H s + 17 -0.039038 3 H s 18 -0.038951 3 H s + + Vector 6 Occ=0.000000D+00 E= 5.462453D-02 + MO Center= 1.9D-04, 3.1D-11, -4.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.869108 1 C s 16 -0.920342 2 H s + 19 -0.920010 3 H s 22 -0.920010 4 H s + 13 -0.359635 1 C pz 6 0.200567 1 C s + 2 -0.091962 1 C s 9 -0.084716 1 C pz + 1 -0.057919 1 C s 5 -0.055982 1 C pz + + Vector 7 Occ=0.000000D+00 E= 1.189327D-01 + MO Center= 7.3D-01, 2.3D-08, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.003154 2 H s 11 -1.104534 1 C px + 19 -1.002026 3 H s 22 -1.002026 4 H s + 7 -0.231409 1 C px 3 -0.171592 1 C px + 15 0.060284 2 H s 14 0.031846 2 H s + 18 -0.030068 3 H s 21 -0.030068 4 H s + + Vector 8 Occ=0.000000D+00 E= 1.189572D-01 + MO Center= -7.3D-01, -2.3D-08, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.735455 3 H s 22 -1.735455 4 H s + 12 -1.104520 1 C py 8 -0.231377 1 C py + 4 -0.171579 1 C py 18 0.052139 3 H s + 21 -0.052139 4 H s 17 0.027556 3 H s + 20 -0.027556 4 H s + + Vector 9 Occ=0.000000D+00 E= 2.878063D-01 + MO Center= 1.5D-01, 6.9D-09, 1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.378679 1 C py 18 -1.075683 3 H s + 21 1.075684 4 H s 19 0.263089 3 H s + 22 -0.263089 4 H s 17 -0.081884 3 H s + 20 0.081884 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.878344D-01 + MO Center= -1.5D-01, -6.8D-09, 1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.378821 1 C px 15 -1.242530 2 H s + 18 0.620845 3 H s 21 0.620845 4 H s + 16 0.304187 2 H s 19 -0.151589 3 H s + 22 -0.151589 4 H s 14 -0.094574 2 H s + 17 0.047224 3 H s 20 0.047224 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.862465D-01 + MO Center= 1.3D-04, 3.7D-13, -3.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.370327 1 C pz 10 -1.204579 1 C s + 15 0.706763 2 H s 18 0.707251 3 H s + 21 0.707251 4 H s 9 -0.615352 1 C pz + 5 -0.175901 1 C pz 6 -0.173827 1 C s + 2 0.061894 1 C s 14 0.040035 2 H s + + Vector 12 Occ=0.000000D+00 E= 4.430201D-01 + MO Center= -3.4D-04, -6.1D-12, 4.3D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.593986 1 C s 15 -1.021565 2 H s + 18 -1.022231 3 H s 21 -1.022231 4 H s + 9 -0.652551 1 C pz 16 0.190442 2 H s + 19 0.189045 3 H s 22 0.189045 4 H s + 5 -0.182102 1 C pz 13 0.133578 1 C pz + + Vector 13 Occ=0.000000D+00 E= 5.831070D-01 + MO Center= 2.7D-01, -3.7D-09, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.862856 2 H s 11 1.776794 1 C px + 7 -1.059982 1 C px 19 0.931324 3 H s + 22 0.931324 4 H s 15 0.585366 2 H s + 18 -0.293469 3 H s 21 -0.293469 4 H s + 3 -0.278100 1 C px 14 0.083003 2 H s + + Vector 14 Occ=0.000000D+00 E= 5.831507D-01 + MO Center= -2.7D-01, 3.7D-09, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.776607 1 C py 19 -1.613535 3 H s + 22 1.613535 4 H s 8 -1.060025 1 C py + 18 0.507647 3 H s 21 -0.507647 4 H s + 4 -0.278098 1 C py 17 0.071894 3 H s + 20 -0.071894 4 H s + + Vector 15 Occ=0.000000D+00 E= 7.124719D-01 + MO Center= -3.7D-04, -5.8D-12, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.135322 1 C s 6 -2.118706 1 C s + 16 -0.909472 2 H s 19 -0.910534 3 H s + 22 -0.910534 4 H s 13 -0.645795 1 C pz + 2 0.266757 1 C s 15 -0.182830 2 H s + 18 -0.182550 3 H s 21 -0.182550 4 H s + + Vector 16 Occ=0.000000D+00 E= 2.154460D+00 + MO Center= -1.1D-05, -3.9D-12, -3.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.349951 2 H s 18 1.350098 3 H s + 21 1.350098 4 H s 14 -0.861401 2 H s + 17 -0.861418 3 H s 20 -0.861418 4 H s + 10 -0.800376 1 C s 9 0.387575 1 C pz + 5 -0.336529 1 C pz 16 -0.281888 2 H s + + Vector 17 Occ=0.000000D+00 E= 2.209055D+00 + MO Center= 5.2D-01, -2.5D-08, -3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.752260 2 H s 14 -1.166926 2 H s + 16 -0.981982 2 H s 18 -0.876177 3 H s + 21 -0.876177 4 H s 7 -0.671506 1 C px + 17 0.583433 3 H s 20 0.583433 4 H s + 19 0.490862 3 H s 22 0.490862 4 H s + + Vector 18 Occ=0.000000D+00 E= 2.209101D+00 + MO Center= -5.2D-01, 2.5D-08, -3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.517666 3 H s 21 -1.517666 4 H s + 17 -1.010646 3 H s 20 1.010646 4 H s + 19 -0.850410 3 H s 22 0.850410 4 H s + 8 -0.671209 1 C py 4 0.472948 1 C py + 12 0.148125 1 C py + + Vector 19 Occ=0.000000D+00 E= 2.622662D+00 + MO Center= 2.3D-05, -3.6D-13, -2.1D-02, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.439711 1 C pz 5 -1.270774 1 C pz + 13 -0.682572 1 C pz 10 0.421152 1 C s + 15 -0.312815 2 H s 18 -0.312722 3 H s + 21 -0.312722 4 H s 14 0.279042 2 H s + 17 0.278978 3 H s 20 0.278978 4 H s + + Vector 20 Occ=0.000000D+00 E= 2.876289D+00 + MO Center= 1.8D-02, 4.0D-10, 1.2D-02, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.611121 1 C py 4 -1.268493 1 C py + 12 -1.060754 1 C py 17 -0.512977 3 H s + 20 0.512977 4 H s 18 0.375140 3 H s + 21 -0.375140 4 H s 19 0.368763 3 H s + 22 -0.368763 4 H s + + Vector 21 Occ=0.000000D+00 E= 2.876384D+00 + MO Center= -1.7D-02, -4.0D-10, 1.2D-02, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.610958 1 C px 3 -1.268443 1 C px + 11 -1.060724 1 C px 14 -0.592392 2 H s + 15 0.433368 2 H s 16 0.425510 2 H s + 17 0.296313 3 H s 20 0.296313 4 H s + 18 -0.216746 3 H s 21 -0.216746 4 H s + + Vector 22 Occ=0.000000D+00 E= 2.325960D+01 + MO Center= -3.4D-06, 6.5D-16, -4.4D-03, r^2= 9.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -2.170492 1 C s 1 2.025184 1 C s + 10 -0.518166 1 C s 6 0.457665 1 C s + 16 0.105911 2 H s 19 0.105964 3 H s + 22 0.105964 4 H s 13 0.066711 1 C pz + 9 -0.028433 1 C pz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.017510D+01 + MO Center= -5.4D-08, -4.8D-15, -1.0D-04, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564600 1 C s 2 0.462690 1 C s + + Vector 2 Occ=1.000000D+00 E=-6.647683D-01 + MO Center= -2.1D-04, -8.8D-13, -2.3D-01, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.455935 1 C s 10 0.298526 1 C s + 2 -0.167705 1 C s 1 -0.107193 1 C s + 15 0.106448 2 H s 18 0.106495 3 H s + 21 0.106495 4 H s 14 0.103440 2 H s + 17 0.103508 3 H s 20 0.103508 4 H s + + Vector 3 Occ=1.000000D+00 E=-4.022212D-01 + MO Center= 2.6D-01, -3.2D-08, -1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.300202 1 C px 15 0.257118 2 H s + 3 0.204309 1 C px 14 0.181512 2 H s + 11 0.169143 1 C px 16 0.131595 2 H s + 18 -0.128528 3 H s 21 -0.128528 4 H s + 17 -0.090743 3 H s 20 -0.090743 4 H s + + Vector 4 Occ=1.000000D+00 E=-4.022082D-01 + MO Center= -2.6D-01, 3.2D-08, -1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.300206 1 C py 18 0.222658 3 H s + 21 -0.222658 4 H s 4 0.204333 1 C py + 12 0.169143 1 C py 17 0.157198 3 H s + 20 -0.157198 4 H s 19 0.113967 3 H s + 22 -0.113967 4 H s + + Vector 5 Occ=0.000000D+00 E=-8.552368D-02 + MO Center= 7.0D-06, 1.4D-12, 2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.592551 1 C pz 9 0.300474 1 C pz + 10 0.232932 1 C s 5 0.228796 1 C pz + 6 0.157129 1 C s 2 -0.056476 1 C s + 1 -0.036120 1 C s 14 -0.035492 2 H s + 17 -0.035485 3 H s 20 -0.035485 4 H s + + Vector 6 Occ=0.000000D+00 E= 5.998766D-02 + MO Center= 1.2D-04, 3.2D-11, -4.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.906441 1 C s 16 -0.932511 2 H s + 19 -0.932259 3 H s 22 -0.932259 4 H s + 13 -0.364072 1 C pz 6 0.179233 1 C s + 2 -0.089983 1 C s 9 -0.086908 1 C pz + 1 -0.057449 1 C s 5 -0.057225 1 C pz + + Vector 7 Occ=0.000000D+00 E= 1.250026D-01 + MO Center= 7.3D-01, 2.7D-08, -5.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.039864 2 H s 11 -1.097166 1 C px + 19 -1.020324 3 H s 22 -1.020323 4 H s + 7 -0.219088 1 C px 3 -0.171184 1 C px + + Vector 8 Occ=0.000000D+00 E= 1.250252D-01 + MO Center= -7.3D-01, -2.7D-08, -5.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.767213 3 H s 22 -1.767213 4 H s + 12 -1.097153 1 C py 8 -0.219056 1 C py + 4 -0.171173 1 C py + + Vector 9 Occ=0.000000D+00 E= 2.955499D-01 + MO Center= 1.6D-01, 6.5D-09, 1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.419874 1 C py 18 -1.071807 3 H s + 21 1.071807 4 H s 19 0.206219 3 H s + 22 -0.206219 4 H s 17 -0.080999 3 H s + 20 0.080999 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.955801D-01 + MO Center= -1.6D-01, -6.5D-09, 1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.420022 1 C px 15 -1.238073 2 H s + 18 0.618587 3 H s 21 0.618587 4 H s + 16 0.238527 2 H s 19 -0.118760 3 H s + 22 -0.118760 4 H s 14 -0.093554 2 H s + 17 0.046711 3 H s 20 0.046711 4 H s + + Vector 11 Occ=0.000000D+00 E= 4.247043D-01 + MO Center= 1.3D-05, -8.0D-13, -7.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.880881 1 C s 13 -1.132208 1 C pz + 15 -1.097152 2 H s 18 -1.097914 3 H s + 21 -1.097914 4 H s 9 0.273762 1 C pz + 6 0.141489 1 C s 5 0.082920 1 C pz + 2 -0.076990 1 C s 14 -0.069768 2 H s + + Vector 12 Occ=0.000000D+00 E= 4.873399D-01 + MO Center= -2.1D-04, -3.5D-12, 3.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.917519 1 C pz 13 -0.737657 1 C pz + 10 -0.625874 1 C s 15 0.572692 2 H s + 18 0.573027 3 H s 21 0.573027 4 H s + 5 0.253691 1 C pz 16 -0.223949 2 H s + 19 -0.222969 3 H s 22 -0.222969 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.962067D-01 + MO Center= 2.6D-01, -3.2D-09, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.832834 2 H s 11 1.753176 1 C px + 7 -1.070692 1 C px 19 0.916392 3 H s + 22 0.916392 4 H s 15 0.589096 2 H s + 18 -0.295373 3 H s 21 -0.295373 4 H s + 3 -0.281738 1 C px 14 0.079523 2 H s + + Vector 14 Occ=0.000000D+00 E= 5.962505D-01 + MO Center= -2.6D-01, 3.2D-09, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.752993 1 C py 19 -1.587576 3 H s + 22 1.587576 4 H s 8 -1.070733 1 C py + 18 0.510898 3 H s 21 -0.510898 4 H s + 4 -0.281737 1 C py 17 0.068880 3 H s + 20 -0.068880 4 H s + + Vector 15 Occ=0.000000D+00 E= 7.395366D-01 + MO Center= -3.2D-04, -5.8D-12, -2.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.127569 1 C s 6 -2.130443 1 C s + 16 -0.887273 2 H s 19 -0.888241 3 H s + 22 -0.888241 4 H s 13 -0.593550 1 C pz + 2 0.269395 1 C s 15 -0.201801 2 H s + 18 -0.201566 3 H s 21 -0.201566 4 H s + + Vector 16 Occ=0.000000D+00 E= 2.157032D+00 + MO Center= 1.5D-05, 3.2D-12, -3.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.358810 2 H s 18 1.358913 3 H s + 21 1.358913 4 H s 14 -0.869339 2 H s + 17 -0.869328 3 H s 20 -0.869328 4 H s + 10 -0.813065 1 C s 9 0.337808 1 C pz + 5 -0.299853 1 C pz 16 -0.280943 2 H s + + Vector 17 Occ=0.000000D+00 E= 2.209258D+00 + MO Center= 5.2D-01, -2.2D-08, -3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.755488 2 H s 14 -1.170506 2 H s + 16 -0.977105 2 H s 18 -0.877820 3 H s + 21 -0.877820 4 H s 7 -0.658187 1 C px + 17 0.585242 3 H s 20 0.585242 4 H s + 19 0.488428 3 H s 22 0.488428 4 H s + + Vector 18 Occ=0.000000D+00 E= 2.209304D+00 + MO Center= -5.2D-01, 2.2D-08, -3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.520474 3 H s 21 -1.520474 4 H s + 17 -1.013754 3 H s 20 1.013754 4 H s + 19 -0.846188 3 H s 22 0.846188 4 H s + 8 -0.657892 1 C py 4 0.465766 1 C py + 12 0.137442 1 C py + + Vector 19 Occ=0.000000D+00 E= 2.691724D+00 + MO Center= 1.8D-05, -3.0D-13, -1.0D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.440773 1 C pz 5 -1.283404 1 C pz + 13 -0.669124 1 C pz 10 0.416348 1 C s + 15 -0.274667 2 H s 18 -0.274573 3 H s + 21 -0.274573 4 H s 14 0.252577 2 H s + 17 0.252504 3 H s 20 0.252504 4 H s + + Vector 20 Occ=0.000000D+00 E= 2.892038D+00 + MO Center= 1.9D-02, 4.0D-10, 1.3D-02, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.615070 1 C py 4 -1.271361 1 C py + 12 -1.057269 1 C py 17 -0.506270 3 H s + 20 0.506270 4 H s 19 0.372190 3 H s + 22 -0.372190 4 H s 18 0.364559 3 H s + 21 -0.364559 4 H s + + Vector 21 Occ=0.000000D+00 E= 2.892130D+00 + MO Center= -1.9D-02, -4.0D-10, 1.3D-02, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.614909 1 C px 3 -1.271313 1 C px + 11 -1.057241 1 C px 14 -0.584641 2 H s + 16 0.429468 2 H s 15 0.421143 2 H s + 17 0.292444 3 H s 20 0.292444 4 H s + 19 -0.214850 3 H s 22 -0.214850 4 H s + + Vector 22 Occ=0.000000D+00 E= 2.327751D+01 + MO Center= -3.4D-06, 2.9D-16, -4.3D-03, r^2= 9.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -2.170657 1 C s 1 2.025042 1 C s + 10 -0.518081 1 C s 6 0.458041 1 C s + 16 0.105876 2 H s 19 0.105930 3 H s + 22 0.105930 4 H s 13 0.066491 1 C pz + 9 -0.027978 1 C pz + + + 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 = 0.00000000 y = 0.00000000 z = -0.13310760 + + moments of inertia (a.u.) + ------------------ + 6.758003267265 0.000000000000 0.000000000000 + 0.000000000000 6.761515898966 0.000000000000 + 0.000000000000 0.000000000000 11.406609230869 + + 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 -0.000106 -0.000046 -0.000060 0.000000 + 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 -0.287597 0.591811 1.104804 -1.984212 + + 2 2 0 0 -5.637918 -5.973456 -5.325227 5.660765 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000046 0.000071 -0.000025 0.000000 + 2 0 2 0 -5.638723 -5.972165 -5.323838 5.657280 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -6.288237 -4.942496 -2.658107 1.312366 + + + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.9s wall: 0.9s + + + NWChem Input Module + ------------------- + + + NWChem Property Module + ---------------------- + + + ch3radical_unrot_mp + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + ch3radical_unrot_mp + + + + + 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 + + + + Using Relativistic ZORA Model Potential Approach + C. van Wullen, J. Chem. Phys. 109, 392 (1998) + C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) + + Reading Model Potential File: + /home/niri/nwchem/nwchem-trunk/src/basis/libraries/rel-modelpotentials/modbas.2c + + 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_unrot_mp.zora_sf + + + Loading old vectors from job with title : + +ch3radical_unrot_mp + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 + + #quartets = 9.316D+03 #integrals = 2.804D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_unrot_mp.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 150213 + 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_unrot_mp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 15 Max. recs in file = 801076 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.79 12790224 + Stack Space remaining (MW): 13.11 13106836 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8535564833 -4.95D+01 1.70D-07 5.74D-12 1.1 + 5.04D-08 4.85D-12 + d= 0,ls=0.0,diis 2 -39.8535564833 -2.59D-12 4.07D-08 1.36D-13 1.2 + 1.44D-08 1.38D-13 + + Commencing ZORA Property Calculations + ------------------------------------- + +dia1(k,t,iat1,ispin)=( 1, 1, 1, 1)=( 138.89686521, 138.89686521) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 1, 2)=( 121.83100011, 260.72786532) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 1)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 1, 2)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 1)=( 0.00033612, 0.00033612) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 1, 2)=( 0.00012836, 0.00046448) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 1)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 1, 2)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 1)=( 138.89645331, 138.89645331) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 1, 2)=( 121.83054174, 260.72699506) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 1)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 1, 2)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 1)=( 0.00000385, 0.00000385) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 1, 2)=( 0.00013059, 0.00013444) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 1)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 1, 2)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 1)=( 132.34738108, 132.34738108) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 1, 2)=( 121.19005127, 253.53743235) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 1)=( -1.93943653, -1.93943653, 0.24257258, 0.24257258) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 1, 2)=( -1.44937237, -3.38880890, 0.27651661, 0.51908918) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 1)=( -0.00000000, -0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 1, 2)=( -0.00000000, -0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 1)=( -0.00037697, -0.00037697, -0.00025924, -0.00025924) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 1, 2)=( -0.00003880, -0.00041577, -0.00027959, -0.00053883) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 1)=( -0.00000000, -0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 1, 2)=( -0.00000000, -0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 1)=( -1.93824847, -1.93824847, 0.24254539, 0.24254539) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 1, 2)=( -1.44807592, -3.38632439, 0.27649646, 0.51904185) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 1)=( -0.00000000, -0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 1, 2)=( 0.00000000, -0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 1)=( -0.00004464, -0.00004464, -0.00025923, -0.00025923) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 1, 2)=( -0.00004095, -0.00008560, -0.00027958, -0.00053881) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 1)=( -0.00000000, -0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 1, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 1)=( -3.21827560, -3.21827560, 1.04593438, 1.04593438) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 1, 2)=( -3.39471427, -6.61298987, 1.19231911, 2.23825350) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 2, 1)=( 20.69642926, 20.69642926) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 2, 2)=( 17.02701730, 37.72344657) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 1)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 2, 2)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 1)=( -2.98181515, -2.98181515) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 2, 2)=( -2.78220292, -5.76401807) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 1)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 2, 2)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 1)=( 11.02608454, 11.02608454) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 2, 2)=( 9.34262430, 20.36870883) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 1)=( 0.00000000, 0.00000000) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 2, 2)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 1)=( -3.12553581, -3.12553581) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 2, 2)=( -2.62550848, -5.75104428) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 1)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 2, 2)=( -0.00000000, -0.00000000) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 1)=( 10.77274347, 10.77274347) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 2, 2)=( 10.70650760, 21.47925108) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 1)=( 0.03849776, 0.03849776, 0.00000152, 0.00000152) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 2, 2)=( 0.21886720, 0.25736497, 0.00000178, 0.00000330) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 1)=( -0.00000000, -0.00000000, -0.00000000, -0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 2, 2)=( -0.00000000, -0.00000000, -0.00000000, -0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 1)=( 1.08570134, 1.08570134, 0.00000078, 0.00000078) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 2, 2)=( 1.25451099, 2.34021232, 0.00000089, 0.00000168) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 1)=( -0.00000000, -0.00000000, -0.00000000, -0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 2, 2)=( -0.00000000, -0.00000000, -0.00000000, -0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 1)=( 3.00085738, 3.00085738, 0.00000206, 0.00000206) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 2, 2)=( 3.06642998, 6.06728736, 0.00000239, 0.00000445) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 2, 2)=( -0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 1)=( 1.04974953, 1.04974953, -0.14181961, -0.14181961) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 2, 2)=( 1.23656592, 2.28631546, -0.16617388, -0.30799348) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 2, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 1)=( 2.75116856, 2.75116856, 0.20828138, 0.20828138) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 2, 2)=( 2.67859954, 5.42976810, 0.24404885, 0.45233022) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 3, 1)=( 13.44854638, 13.44854638) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 3, 2)=( 11.26734188, 24.71588826) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 3, 1)=( -4.18866137, -4.18866137) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 3, 2)=( -3.32845699, -7.51711836) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 3, 1)=( 1.49191200, 1.49191200) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 3, 2)=( 1.39189229, 2.88380430) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 3, 1)=( -4.18860177, -4.18860177) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 3, 2)=( -3.32832452, -7.51692629) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 3, 1)=( 18.28204203, 18.28204203) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 3, 2)=( 15.10824590, 33.39028793) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 3, 1)=( -2.58314183, -2.58314183) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 3, 2)=( -2.41006940, -4.99321124) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 3, 1)=( 1.56371362, 1.56371362) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 3, 2)=( 1.31344754, 2.87716116) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 3, 1)=( -2.70763458, -2.70763458) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 3, 2)=( -2.27435322, -4.98198780) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 3, 1)=( 10.77624749, 10.77624749) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 3, 2)=( 10.70953735, 21.48578485) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 1)=( 2.25972630, 2.25972630, 0.00000193, 0.00000193) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 3, 2)=( 2.35401891, 4.61374521, 0.00000225, 0.00000418) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 1)=( 1.28281291, 1.28281291, 0.00000023, 0.00000023) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 3, 2)=( 1.23314943, 2.51596234, 0.00000026, 0.00000050) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 1)=( -0.54339015, -0.54339015, -0.00000040, -0.00000040) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 3, 2)=( -0.62762237, -1.17101252, -0.00000046, -0.00000086) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 1)=( 1.28306025, 1.28306025, 0.00000023, 0.00000023) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 3, 2)=( 1.23336932, 2.51642957, 0.00000027, 0.00000050) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 1)=( 0.77975571, 0.77975571, 0.00000166, 0.00000166) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 3, 2)=( 0.93144907, 1.71120478, 0.00000194, 0.00000359) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 1)=( 0.94080524, 0.94080524, 0.00000069, 0.00000069) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 3, 2)=( 1.08665153, 2.02745676, 0.00000078, 0.00000147) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 1)=( -0.52514919, -0.52514919, 0.07087208, 0.07087208) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 3, 2)=( -0.61860686, -1.14375606, 0.08304808, 0.15392016) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 1)=( 0.90898251, 0.90898251, -0.12279185, -0.12279185) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 3, 2)=( 1.07094776, 1.97993027, -0.14388779, -0.26667965) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 1)=( 2.75083722, 2.75083722, 0.20817058, 0.20817058) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 3, 2)=( 2.67833794, 5.42917516, 0.24393471, 0.45210530) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 4, 1)=( 13.44854638, 13.44854638) ppm +dia1(k,t,iat1,ispin)=( 1, 1, 4, 2)=( 11.26734188, 24.71588826) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 4, 1)=( 4.18866137, 4.18866137) ppm +dia1(k,t,iat1,ispin)=( 1, 2, 4, 2)=( 3.32845699, 7.51711836) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 4, 1)=( 1.49191200, 1.49191200) ppm +dia1(k,t,iat1,ispin)=( 1, 3, 4, 2)=( 1.39189229, 2.88380430) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 4, 1)=( 4.18860178, 4.18860178) ppm +dia1(k,t,iat1,ispin)=( 2, 1, 4, 2)=( 3.32832452, 7.51692629) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 4, 1)=( 18.28204203, 18.28204203) ppm +dia1(k,t,iat1,ispin)=( 2, 2, 4, 2)=( 15.10824590, 33.39028793) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 4, 1)=( 2.58314183, 2.58314183) ppm +dia1(k,t,iat1,ispin)=( 2, 3, 4, 2)=( 2.41006940, 4.99321124) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 4, 1)=( 1.56371362, 1.56371362) ppm +dia1(k,t,iat1,ispin)=( 3, 1, 4, 2)=( 1.31344754, 2.87716116) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 4, 1)=( 2.70763458, 2.70763458) ppm +dia1(k,t,iat1,ispin)=( 3, 2, 4, 2)=( 2.27435322, 4.98198780) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 4, 1)=( 10.77624749, 10.77624749) ppm +dia1(k,t,iat1,ispin)=( 3, 3, 4, 2)=( 10.70953735, 21.48578485) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 4, 1)=( 2.25972630, 2.25972630, 0.00000193, 0.00000193) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 1, 4, 2)=( 2.35401891, 4.61374521, 0.00000225, 0.00000418) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 4, 1)=( -1.28281291, -1.28281291, -0.00000023, -0.00000023) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 1, 4, 2)=( -1.23314943, -2.51596234, -0.00000026, -0.00000050) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 4, 1)=( -0.54339015, -0.54339015, -0.00000040, -0.00000040) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 1, 4, 2)=( -0.62762237, -1.17101252, -0.00000046, -0.00000086) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 4, 1)=( -1.28306025, -1.28306025, -0.00000023, -0.00000023) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 2, 4, 2)=( -1.23336932, -2.51642957, -0.00000027, -0.00000050) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 4, 1)=( 0.77975571, 0.77975571, 0.00000166, 0.00000166) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 2, 4, 2)=( 0.93144907, 1.71120478, 0.00000194, 0.00000359) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 4, 1)=( -0.94080524, -0.94080524, -0.00000069, -0.00000069) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 2, 4, 2)=( -1.08665152, -2.02745676, -0.00000078, -0.00000147) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 4, 1)=( -0.52514919, -0.52514919, 0.07087208, 0.07087208) ppm +(dia2,par1)(k,t,iat1,spin)=( 1, 3, 4, 2)=( -0.61860686, -1.14375606, 0.08304808, 0.15392016) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 4, 1)=( -0.90898251, -0.90898251, 0.12279185, 0.12279185) ppm +(dia2,par1)(k,t,iat1,spin)=( 2, 3, 4, 2)=( -1.07094776, -1.97993027, 0.14388779, 0.26667965) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 4, 1)=( 2.75083722, 2.75083722, 0.20817058, 0.20817058) ppm +(dia2,par1)(k,t,iat1,spin)=( 3, 3, 4, 2)=( 2.67833794, 5.42917516, 0.24393471, 0.45210530) ppm + + Wrote ZORA NMR data to ./ch3radical_unrot_mp.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 + starting at time 4.51s +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 12.00000000, 680775029.28673303) +gFCSD( 1, 1, 1)= 2.02647222 +gFCSD( 1, 1, 2)= -0.00000000 +gFCSD( 1, 1, 3)= -0.00004790 +gFCSD( 1, 2, 1)= -0.00000000 +gFCSD( 1, 2, 2)= 2.02647211 +gFCSD( 1, 2, 3)= -0.00000000 +gFCSD( 1, 3, 1)= -0.00004790 +gFCSD( 1, 3, 2)= -0.00000000 +gFCSD( 1, 3, 3)= 3.58390927 + starting at time 5.09s +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 2,F, 1.00782500, 2118265472.55233526) +gFCSD( 2, 1, 1)= 0.01213379 +gFCSD( 2, 1, 2)= -0.00000000 +gFCSD( 2, 1, 3)= -0.03426663 +gFCSD( 2, 2, 1)= -0.00000000 +gFCSD( 2, 2, 2)= -0.11699114 +gFCSD( 2, 2, 3)= -0.00000000 +gFCSD( 2, 3, 1)= -0.03426663 +gFCSD( 2, 3, 2)= -0.00000000 +gFCSD( 2, 3, 3)= -0.05503866 + starting at time 5.66s +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 3,F, 1.00782500, 2118265472.55233526) +gFCSD( 3, 1, 1)= -0.08472835 +gFCSD( 3, 1, 2)= -0.05593619 +gFCSD( 3, 1, 3)= 0.01714257 +gFCSD( 3, 2, 1)= -0.05593619 +gFCSD( 3, 2, 2)= -0.02018144 +gFCSD( 3, 2, 3)= -0.02968586 +gFCSD( 3, 3, 1)= 0.01714257 +gFCSD( 3, 3, 2)= -0.02968586 +gFCSD( 3, 3, 3)= -0.05503952 + starting at time 6.24s +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 4,F, 1.00782500, 2118265472.55233526) +gFCSD( 4, 1, 1)= -0.08472835 +gFCSD( 4, 1, 2)= 0.05593619 +gFCSD( 4, 1, 3)= 0.01714257 +gFCSD( 4, 2, 1)= 0.05593619 +gFCSD( 4, 2, 2)= -0.02018144 +gFCSD( 4, 2, 3)= 0.02968586 +gFCSD( 4, 3, 1)= 0.01714257 +gFCSD( 4, 3, 2)= 0.02968586 +gFCSD( 4, 3, 3)= -0.05503952 + + Wrote ZORA NMR data to ./ch3radical_unrot_mp.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)=( -0.00002303, -0.00007384, -0.00009687, -0.00142775, -0.00152462, -0.01398722, -0.01551184) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( 0.00000012, 0.00000004, 0.00000016, -0.00000015, 0.00000001, -0.00000032, -0.00000031) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( -0.00002319, -0.00007385, -0.00009704, -0.00142782, -0.00152486, -0.01398748, -0.01551235) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( -0.00000003, 0.00000005, 0.00000001, -0.00000118, -0.00000117, 0.00000072, -0.00000045) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( 0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( -0.00179990, -0.00034277, -0.00214267, 0.00309788, 0.00095521, -0.03162729, -0.03067208) + + Wrote ZORA NMR data to ./ch3radical_unrot_mp.zora_nmrgshift + + + Wrote ZORA NMR data to ./ch3radical_unrot_mp.zora_nmrgshift_AB + + + + Total DFT energy = -39.853556483280 + One electron energy = -71.613796065941 + Coulomb energy = 28.594768452978 + Exchange-Corr. energy = -6.498783699517 + Nuclear repulsion energy = 9.664254829200 + + Scaling correction = 0.008762256087 + + Numeric. integr. density = 9.000000142056 + + Total iterative time = 6.9s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.019053D+01 + MO Center= -5.6D-08, 2.3D-14, -4.0D-05, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564089 1 C s 2 0.462674 1 C s + + Vector 2 Occ=1.000000D+00 E=-7.005959D-01 + MO Center= -1.9D-04, 6.0D-11, -1.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.486144 1 C s 10 0.360598 1 C s + 2 -0.176907 1 C s 1 -0.112111 1 C s + 14 0.097915 2 H s 17 0.097977 3 H s + 20 0.097977 4 H s 15 0.080513 2 H s + 18 0.080544 3 H s 21 0.080544 4 H s + + Vector 3 Occ=1.000000D+00 E=-4.145966D-01 + MO Center= 2.4D-01, -1.0D-06, -1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.320133 1 C px 15 0.238370 2 H s + 3 0.210924 1 C px 11 0.184116 1 C px + 14 0.175948 2 H s 18 -0.119168 3 H s + 21 -0.119169 4 H s 16 0.114404 2 H s + 17 -0.087968 3 H s 20 -0.087968 4 H s + + Vector 4 Occ=1.000000D+00 E=-4.145849D-01 + MO Center= -2.4D-01, 1.0D-06, -1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.320137 1 C py 4 0.210948 1 C py + 18 0.206432 3 H s 21 -0.206431 4 H s + 12 0.184113 1 C py 17 0.152383 3 H s + 20 -0.152383 4 H s 19 0.099081 3 H s + 22 -0.099081 4 H s + + Vector 5 Occ=1.000000D+00 E=-2.623998D-01 + MO Center= 1.8D-06, 6.9D-12, 2.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.458569 1 C pz 9 0.400724 1 C pz + 5 0.262113 1 C pz 10 0.210282 1 C s + 6 0.167875 1 C s 2 -0.053793 1 C s + 14 -0.039054 2 H s 15 -0.038985 2 H s + 17 -0.039038 3 H s 18 -0.038950 3 H s + + Vector 6 Occ=0.000000D+00 E= 5.462406D-02 + MO Center= 1.9D-04, 7.7D-11, -4.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.869110 1 C s 16 -0.920342 2 H s + 19 -0.920011 3 H s 22 -0.920011 4 H s + 13 -0.359634 1 C pz 6 0.200567 1 C s + 2 -0.091962 1 C s 9 -0.084716 1 C pz + 1 -0.057919 1 C s 5 -0.055982 1 C pz + + Vector 7 Occ=0.000000D+00 E= 1.189321D-01 + MO Center= 7.3D-01, 2.1D-07, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.003158 2 H s 11 -1.104535 1 C px + 19 -1.002028 3 H s 22 -1.002028 4 H s + 7 -0.231407 1 C px 3 -0.171592 1 C px + 15 0.060281 2 H s 14 0.031846 2 H s + 18 -0.030067 3 H s 21 -0.030067 4 H s + + Vector 8 Occ=0.000000D+00 E= 1.189567D-01 + MO Center= -7.3D-01, -2.1D-07, -4.9D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.735458 3 H s 22 -1.735458 4 H s + 12 -1.104521 1 C py 8 -0.231375 1 C py + 4 -0.171579 1 C py 18 0.052137 3 H s + 21 -0.052137 4 H s 17 0.027556 3 H s + 20 -0.027556 4 H s + + Vector 9 Occ=0.000000D+00 E= 2.878064D-01 + MO Center= 1.5D-01, -2.1D-07, 1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.378680 1 C py 18 -1.075684 3 H s + 21 1.075683 4 H s 19 0.263088 3 H s + 22 -0.263087 4 H s 17 -0.081884 3 H s + 20 0.081884 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.878344D-01 + MO Center= -1.5D-01, 2.1D-07, 1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.378822 1 C px 15 -1.242531 2 H s + 18 0.620844 3 H s 21 0.620846 4 H s + 16 0.304185 2 H s 19 -0.151588 3 H s + 22 -0.151589 4 H s 14 -0.094574 2 H s + 17 0.047224 3 H s 20 0.047224 4 H s + + Vector 11 Occ=0.000000D+00 E= 3.862464D-01 + MO Center= 1.3D-04, -4.9D-12, -3.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.370328 1 C pz 10 -1.204584 1 C s + 15 0.706764 2 H s 18 0.707253 3 H s + 21 0.707253 4 H s 9 -0.615351 1 C pz + 5 -0.175901 1 C pz 6 -0.173826 1 C s + 2 0.061893 1 C s 14 0.040035 2 H s + + Vector 12 Occ=0.000000D+00 E= 4.430200D-01 + MO Center= -3.4D-04, -8.6D-11, 4.3D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.593982 1 C s 15 -1.021565 2 H s + 18 -1.022230 3 H s 21 -1.022230 4 H s + 9 -0.652551 1 C pz 16 0.190443 2 H s + 19 0.189046 3 H s 22 0.189046 4 H s + 5 -0.182102 1 C pz 13 0.133580 1 C pz + + Vector 13 Occ=0.000000D+00 E= 5.831065D-01 + MO Center= 2.7D-01, -5.3D-08, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.862853 2 H s 11 1.776792 1 C px + 7 -1.059983 1 C px 19 0.931323 3 H s + 22 0.931323 4 H s 15 0.585367 2 H s + 18 -0.293469 3 H s 21 -0.293469 4 H s + 3 -0.278100 1 C px 14 0.083003 2 H s + + Vector 14 Occ=0.000000D+00 E= 5.831502D-01 + MO Center= -2.7D-01, 5.3D-08, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.776605 1 C py 19 -1.613532 3 H s + 22 1.613532 4 H s 8 -1.060026 1 C py + 18 0.507648 3 H s 21 -0.507648 4 H s + 4 -0.278098 1 C py 17 0.071894 3 H s + 20 -0.071894 4 H s + + Vector 15 Occ=0.000000D+00 E= 7.124713D-01 + MO Center= -3.7D-04, -1.1D-10, -2.8D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.135321 1 C s 6 -2.118706 1 C s + 16 -0.909472 2 H s 19 -0.910533 3 H s + 22 -0.910533 4 H s 13 -0.645794 1 C pz + 2 0.266757 1 C s 15 -0.182830 2 H s + 18 -0.182550 3 H s 21 -0.182550 4 H s + + Vector 16 Occ=0.000000D+00 E= 2.154460D+00 + MO Center= -1.2D-05, -3.6D-09, -3.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.349950 2 H s 18 1.350099 3 H s + 21 1.350099 4 H s 14 -0.861400 2 H s + 17 -0.861418 3 H s 20 -0.861418 4 H s + 10 -0.800376 1 C s 9 0.387575 1 C pz + 5 -0.336529 1 C pz 16 -0.281887 2 H s + + Vector 17 Occ=0.000000D+00 E= 2.209055D+00 + MO Center= 5.2D-01, -8.5D-07, -3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.752261 2 H s 14 -1.166927 2 H s + 16 -0.981981 2 H s 18 -0.876175 3 H s + 21 -0.876178 4 H s 7 -0.671505 1 C px + 17 0.583432 3 H s 20 0.583434 4 H s + 19 0.490860 3 H s 22 0.490862 4 H s + + Vector 18 Occ=0.000000D+00 E= 2.209101D+00 + MO Center= -5.2D-01, 8.5D-07, -3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.517666 3 H s 21 -1.517665 4 H s + 17 -1.010646 3 H s 20 1.010645 4 H s + 19 -0.850410 3 H s 22 0.850409 4 H s + 8 -0.671208 1 C py 4 0.472948 1 C py + 12 0.148124 1 C py + + Vector 19 Occ=0.000000D+00 E= 2.622663D+00 + MO Center= 2.3D-05, -1.7D-11, -2.1D-02, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.439711 1 C pz 5 -1.270774 1 C pz + 13 -0.682572 1 C pz 10 0.421152 1 C s + 15 -0.312814 2 H s 18 -0.312723 3 H s + 21 -0.312723 4 H s 14 0.279042 2 H s + 17 0.278978 3 H s 20 0.278978 4 H s + + Vector 20 Occ=0.000000D+00 E= 2.876290D+00 + MO Center= 1.8D-02, -3.9D-08, 1.2D-02, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.611121 1 C py 4 -1.268493 1 C py + 12 -1.060754 1 C py 17 -0.512977 3 H s + 20 0.512977 4 H s 18 0.375140 3 H s + 21 -0.375139 4 H s 19 0.368763 3 H s + 22 -0.368763 4 H s + + Vector 21 Occ=0.000000D+00 E= 2.876385D+00 + MO Center= -1.7D-02, 3.8D-08, 1.2D-02, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.610958 1 C px 3 -1.268443 1 C px + 11 -1.060724 1 C px 14 -0.592392 2 H s + 15 0.433367 2 H s 16 0.425510 2 H s + 17 0.296312 3 H s 20 0.296313 4 H s + 18 -0.216745 3 H s 21 -0.216746 4 H s + + Vector 22 Occ=0.000000D+00 E= 2.325961D+01 + MO Center= -3.4D-06, -6.2D-14, -4.4D-03, r^2= 9.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -2.170492 1 C s 1 2.025184 1 C s + 10 -0.518166 1 C s 6 0.457665 1 C s + 16 0.105910 2 H s 19 0.105964 3 H s + 22 0.105964 4 H s 13 0.066711 1 C pz + 9 -0.028434 1 C pz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.017510D+01 + MO Center= -5.4D-08, 2.6D-14, -1.0D-04, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.564600 1 C s 2 0.462690 1 C s + + Vector 2 Occ=1.000000D+00 E=-6.647680D-01 + MO Center= -2.1D-04, 6.6D-11, -2.3D-01, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.455935 1 C s 10 0.298525 1 C s + 2 -0.167705 1 C s 1 -0.107193 1 C s + 15 0.106449 2 H s 18 0.106495 3 H s + 21 0.106495 4 H s 14 0.103440 2 H s + 17 0.103508 3 H s 20 0.103508 4 H s + + Vector 3 Occ=1.000000D+00 E=-4.022213D-01 + MO Center= 2.6D-01, -9.3D-07, -1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.300202 1 C px 15 0.257117 2 H s + 3 0.204309 1 C px 14 0.181512 2 H s + 11 0.169143 1 C px 16 0.131595 2 H s + 18 -0.128528 3 H s 21 -0.128528 4 H s + 17 -0.090743 3 H s 20 -0.090743 4 H s + + Vector 4 Occ=1.000000D+00 E=-4.022083D-01 + MO Center= -2.6D-01, 9.3D-07, -1.7D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.300206 1 C py 18 0.222659 3 H s + 21 -0.222658 4 H s 4 0.204334 1 C py + 12 0.169143 1 C py 17 0.157198 3 H s + 20 -0.157198 4 H s 19 0.113967 3 H s + 22 -0.113967 4 H s + + Vector 5 Occ=0.000000D+00 E=-8.552294D-02 + MO Center= 7.1D-06, 1.1D-11, 2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.592552 1 C pz 9 0.300473 1 C pz + 10 0.232934 1 C s 5 0.228795 1 C pz + 6 0.157129 1 C s 2 -0.056476 1 C s + 1 -0.036120 1 C s 14 -0.035493 2 H s + 17 -0.035485 3 H s 20 -0.035485 4 H s + + Vector 6 Occ=0.000000D+00 E= 5.998724D-02 + MO Center= 1.2D-04, 4.4D-11, -4.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.906443 1 C s 16 -0.932512 2 H s + 19 -0.932260 3 H s 22 -0.932260 4 H s + 13 -0.364074 1 C pz 6 0.179232 1 C s + 2 -0.089982 1 C s 9 -0.086908 1 C pz + 1 -0.057449 1 C s 5 -0.057226 1 C pz + + Vector 7 Occ=0.000000D+00 E= 1.250018D-01 + MO Center= 7.3D-01, 9.6D-08, -5.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.039866 2 H s 11 -1.097167 1 C px + 19 -1.020325 3 H s 22 -1.020324 4 H s + 7 -0.219086 1 C px 3 -0.171184 1 C px + + Vector 8 Occ=0.000000D+00 E= 1.250245D-01 + MO Center= -7.3D-01, -9.6D-08, -5.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.767215 3 H s 22 -1.767215 4 H s + 12 -1.097154 1 C py 8 -0.219055 1 C py + 4 -0.171172 1 C py + + Vector 9 Occ=0.000000D+00 E= 2.955499D-01 + MO Center= 1.6D-01, -2.0D-07, 1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.419873 1 C py 18 -1.071808 3 H s + 21 1.071807 4 H s 19 0.206219 3 H s + 22 -0.206219 4 H s 17 -0.080999 3 H s + 20 0.080999 4 H s + + Vector 10 Occ=0.000000D+00 E= 2.955801D-01 + MO Center= -1.6D-01, 2.0D-07, 1.1D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.420021 1 C px 15 -1.238074 2 H s + 18 0.618586 3 H s 21 0.618587 4 H s + 16 0.238527 2 H s 19 -0.118760 3 H s + 22 -0.118760 4 H s 14 -0.093554 2 H s + 17 0.046711 3 H s 20 0.046712 4 H s + + Vector 11 Occ=0.000000D+00 E= 4.247044D-01 + MO Center= 1.2D-05, -5.0D-11, -7.0D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.880887 1 C s 13 -1.132204 1 C pz + 15 -1.097155 2 H s 18 -1.097918 3 H s + 21 -1.097918 4 H s 9 0.273757 1 C pz + 6 0.141489 1 C s 5 0.082919 1 C pz + 2 -0.076990 1 C s 14 -0.069768 2 H s + + Vector 12 Occ=0.000000D+00 E= 4.873409D-01 + MO Center= -2.1D-04, -4.2D-11, 3.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.917523 1 C pz 13 -0.737664 1 C pz + 10 -0.625860 1 C s 15 0.572686 2 H s + 18 0.573020 3 H s 21 0.573020 4 H s + 5 0.253691 1 C pz 16 -0.223949 2 H s + 19 -0.222969 3 H s 22 -0.222969 4 H s + + Vector 13 Occ=0.000000D+00 E= 5.962060D-01 + MO Center= 2.6D-01, -4.0D-08, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -1.832831 2 H s 11 1.753176 1 C px + 7 -1.070692 1 C px 19 0.916391 3 H s + 22 0.916391 4 H s 15 0.589095 2 H s + 18 -0.295372 3 H s 21 -0.295372 4 H s + 3 -0.281738 1 C px 14 0.079523 2 H s + + Vector 14 Occ=0.000000D+00 E= 5.962497D-01 + MO Center= -2.6D-01, 4.1D-08, -1.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.752993 1 C py 19 -1.587574 3 H s + 22 1.587574 4 H s 8 -1.070734 1 C py + 18 0.510898 3 H s 21 -0.510898 4 H s + 4 -0.281737 1 C py 17 0.068880 3 H s + 20 -0.068880 4 H s + + Vector 15 Occ=0.000000D+00 E= 7.395364D-01 + MO Center= -3.2D-04, -1.0D-10, -2.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.127568 1 C s 6 -2.130444 1 C s + 16 -0.887273 2 H s 19 -0.888239 3 H s + 22 -0.888239 4 H s 13 -0.593549 1 C pz + 2 0.269395 1 C s 15 -0.201802 2 H s + 18 -0.201566 3 H s 21 -0.201566 4 H s + + Vector 16 Occ=0.000000D+00 E= 2.157032D+00 + MO Center= 1.4D-05, -3.4D-09, -3.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.358809 2 H s 18 1.358914 3 H s + 21 1.358914 4 H s 14 -0.869338 2 H s + 17 -0.869328 3 H s 20 -0.869328 4 H s + 10 -0.813065 1 C s 9 0.337807 1 C pz + 5 -0.299852 1 C pz 16 -0.280942 2 H s + + Vector 17 Occ=0.000000D+00 E= 2.209258D+00 + MO Center= 5.2D-01, -7.6D-07, -3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.755488 2 H s 14 -1.170507 2 H s + 16 -0.977105 2 H s 18 -0.877818 3 H s + 21 -0.877820 4 H s 7 -0.658187 1 C px + 17 0.585241 3 H s 20 0.585242 4 H s + 19 0.488426 3 H s 22 0.488428 4 H s + + Vector 18 Occ=0.000000D+00 E= 2.209303D+00 + MO Center= -5.2D-01, 7.7D-07, -3.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.520474 3 H s 21 -1.520473 4 H s + 17 -1.013755 3 H s 20 1.013754 4 H s + 19 -0.846188 3 H s 22 0.846188 4 H s + 8 -0.657891 1 C py 4 0.465766 1 C py + 12 0.137442 1 C py + + Vector 19 Occ=0.000000D+00 E= 2.691726D+00 + MO Center= 1.8D-05, -1.7D-11, -1.0D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.440773 1 C pz 5 -1.283405 1 C pz + 13 -0.669123 1 C pz 10 0.416348 1 C s + 15 -0.274665 2 H s 18 -0.274572 3 H s + 21 -0.274572 4 H s 14 0.252576 2 H s + 17 0.252504 3 H s 20 0.252504 4 H s + + Vector 20 Occ=0.000000D+00 E= 2.892038D+00 + MO Center= 1.9D-02, -3.9D-08, 1.3D-02, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.615070 1 C py 4 -1.271361 1 C py + 12 -1.057269 1 C py 17 -0.506271 3 H s + 20 0.506270 4 H s 19 0.372190 3 H s + 22 -0.372189 4 H s 18 0.364559 3 H s + 21 -0.364559 4 H s + + Vector 21 Occ=0.000000D+00 E= 2.892131D+00 + MO Center= -1.9D-02, 3.9D-08, 1.3D-02, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.614909 1 C px 3 -1.271313 1 C px + 11 -1.057241 1 C px 14 -0.584641 2 H s + 16 0.429468 2 H s 15 0.421143 2 H s + 17 0.292443 3 H s 20 0.292444 4 H s + 19 -0.214850 3 H s 22 -0.214851 4 H s + + Vector 22 Occ=0.000000D+00 E= 2.327752D+01 + MO Center= -3.4D-06, -6.3D-14, -4.3D-03, r^2= 9.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -2.170657 1 C s 1 2.025042 1 C s + 10 -0.518081 1 C s 6 0.458041 1 C s + 16 0.105876 2 H s 19 0.105930 3 H s + 22 0.105930 4 H s 13 0.066491 1 C pz + 9 -0.027978 1 C pz + + + 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 = 0.00000000 y = 0.00000000 z = -0.13310760 + + moments of inertia (a.u.) + ------------------ + 6.758003267265 0.000000000000 0.000000000000 + 0.000000000000 6.761515898966 0.000000000000 + 0.000000000000 0.000000000000 11.406609230869 + + 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 -0.000106 -0.000046 -0.000060 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.287599 0.591810 1.104804 -1.984212 + + 2 2 0 0 -5.637917 -5.973456 -5.325227 5.660765 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000046 0.000071 -0.000025 0.000000 + 2 0 2 0 -5.638724 -5.972166 -5.323838 5.657280 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -6.288238 -4.942498 -2.658106 1.312366 + + + 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_unrot_mp.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 = 2.804D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_unrot_mp.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 150211 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 5.9587900929384469E-007 + + +Iterative solution of linear equations + No. of variables 157 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 8.2 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 3.13D-05 8.6 + + Parallel integral file used 4 records with 0 large values + + + Wrote CPHF data to ./ch3radical_unrot_mp.zora_hypcphf + +NATOMS= 4 +NW:(dia,par,dia+par)(1,1,1)=( 2.02647222 -0.00000000 2.02647222 ) +NW:(dia,par,dia+par)(1,2,1)=( -0.00000000 -0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(1,3,1)=( -0.00004790 -0.00000000 -0.00004790 ) +NW:(dia,par,dia+par)(2,1,1)=( -0.00000000 -0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(2,2,1)=( 2.02647211 -0.00000000 2.02647211 ) +NW:(dia,par,dia+par)(2,3,1)=( -0.00000000 -0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(3,1,1)=( -0.00004790 -0.00000000 -0.00004790 ) +NW:(dia,par,dia+par)(3,2,1)=( -0.00000000 -0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(3,3,1)=( 3.58390927 -0.00000000 3.58390927 ) +NW:(dia,par,dia+par)(1,1,2)=( 0.01213379 -0.00000000 0.01213379 ) +NW:(dia,par,dia+par)(1,2,2)=( -0.00000000 -0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(1,3,2)=( -0.03426663 -0.00000000 -0.03426663 ) +NW:(dia,par,dia+par)(2,1,2)=( -0.00000000 -0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(2,2,2)=( -0.11699114 -0.00000000 -0.11699114 ) +NW:(dia,par,dia+par)(2,3,2)=( -0.00000000 -0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(3,1,2)=( -0.03426663 -0.00000000 -0.03426663 ) +NW:(dia,par,dia+par)(3,2,2)=( -0.00000000 -0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(3,3,2)=( -0.05503866 -0.00000000 -0.05503866 ) +NW:(dia,par,dia+par)(1,1,3)=( -0.08472835 -0.00000000 -0.08472835 ) +NW:(dia,par,dia+par)(1,2,3)=( -0.05593619 -0.00000000 -0.05593619 ) +NW:(dia,par,dia+par)(1,3,3)=( 0.01714257 -0.00000000 0.01714257 ) +NW:(dia,par,dia+par)(2,1,3)=( -0.05593619 -0.00000000 -0.05593619 ) +NW:(dia,par,dia+par)(2,2,3)=( -0.02018144 -0.00000000 -0.02018144 ) +NW:(dia,par,dia+par)(2,3,3)=( -0.02968586 -0.00000000 -0.02968586 ) +NW:(dia,par,dia+par)(3,1,3)=( 0.01714257 -0.00000000 0.01714257 ) +NW:(dia,par,dia+par)(3,2,3)=( -0.02968586 -0.00000000 -0.02968586 ) +NW:(dia,par,dia+par)(3,3,3)=( -0.05503952 -0.00000000 -0.05503952 ) +NW:(dia,par,dia+par)(1,1,4)=( -0.08472835 -0.00000000 -0.08472835 ) +NW:(dia,par,dia+par)(1,2,4)=( 0.05593619 -0.00000000 0.05593619 ) +NW:(dia,par,dia+par)(1,3,4)=( 0.01714257 -0.00000000 0.01714257 ) +NW:(dia,par,dia+par)(2,1,4)=( 0.05593619 -0.00000000 0.05593619 ) +NW:(dia,par,dia+par)(2,2,4)=( -0.02018144 -0.00000000 -0.02018144 ) +NW:(dia,par,dia+par)(2,3,4)=( 0.02968586 -0.00000000 0.02968586 ) +NW:(dia,par,dia+par)(3,1,4)=( 0.01714257 -0.00000000 0.01714257 ) +NW:(dia,par,dia+par)(3,2,4)=( 0.02968586 -0.00000000 0.02968586 ) +NW:(dia,par,dia+par)(3,3,4)=( -0.05503952 -0.00000000 -0.05503952 ) + Atom: 1 C + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) 2.5456 A(MHz) 341.5976 + 2.0265 -0.0000 -0.0000 271.9332 -0.0000 -0.0064 + -0.0000 2.0265 -0.0000 -0.0000 271.9332 -0.0000 + -0.0000 -0.0000 3.5839 -0.0064 -0.0000 480.9264 + + PSO-Spin-Orbit terms: + isotropic A(au) -0.0000 A(MHz) -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + + Total hyperfine coupling tensor: + isotropic A(au) 2.5456 A(MHz) 341.5976 + 2.0265 -0.0000 -0.0000 271.9332 -0.0000 -0.0064 + -0.0000 2.0265 -0.0000 -0.0000 271.9332 -0.0000 + -0.0000 -0.0000 3.5839 -0.0064 -0.0000 480.9264 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 1.5574 1.0000 0.0000 208.9932 134.1904 0.0000 + + Principal Components and Axis System + 1 2 3 1 2 3 + 2.0265 2.0265 3.5839 271.9332 271.9332 480.9264 + +1 0.0002 1.0000 -0.0000 +2 1.0000 -0.0002 -0.0000 +3 0.0000 0.0000 1.0000 + + + + Atom: 2 H + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) -0.0533 A(MHz) -28.4376 + 0.0121 -0.0000 -0.0343 6.4740 -0.0000 -18.2830 + -0.0000 -0.1170 -0.0000 -0.0000 -62.4209 -0.0000 + -0.0343 -0.0000 -0.0550 -18.2830 -0.0000 -29.3660 + + PSO-Spin-Orbit terms: + isotropic A(au) -0.0000 A(MHz) -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + + Total hyperfine coupling tensor: + isotropic A(au) -0.0533 A(MHz) -28.4376 + 0.0121 -0.0000 -0.0343 6.4740 -0.0000 -18.2830 + -0.0000 -0.1170 -0.0000 -0.0000 -62.4209 -0.0000 + -0.0343 -0.0000 -0.0550 -18.2830 -0.0000 -29.3660 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 0.1435 0.3373 0.5957 76.5756 179.9552 317.8614 + + Principal Components and Axis System + 1 2 3 1 2 3 + -0.1170 -0.0694 0.0265 -62.4209 -37.0467 14.1547 + +1 0.0000 0.3873 0.9219 +2 1.0000 -0.0000 0.0000 +3 0.0000 0.9219 -0.3873 + + + + Atom: 3 H + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) -0.0533 A(MHz) -28.4471 + -0.0847 -0.0559 0.0171 -45.2070 -29.8449 9.1465 + -0.0559 -0.0202 -0.0297 -29.8449 -10.7679 -15.8390 + 0.0171 -0.0297 -0.0550 9.1465 -15.8390 -29.3665 + + PSO-Spin-Orbit terms: + isotropic A(au) -0.0000 A(MHz) -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + + Total hyperfine coupling tensor: + isotropic A(au) -0.0533 A(MHz) -28.4471 + -0.0847 -0.0559 0.0171 -45.2070 -29.8449 9.1465 + -0.0559 -0.0202 -0.0297 -29.8449 -10.7679 -15.8390 + 0.0171 -0.0297 -0.0550 9.1465 -15.8390 -29.3665 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 0.1436 0.3370 0.5960 76.5990 179.8332 317.9928 + + Principal Components and Axis System + 1 2 3 1 2 3 + -0.1170 -0.0694 0.0265 -62.4437 -37.0530 14.1553 + +1 0.8659 -0.1938 -0.4611 +2 0.5001 0.3355 0.7983 +3 0.0000 0.9219 -0.3874 + + + + Atom: 4 H + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) -0.0533 A(MHz) -28.4471 + -0.0847 0.0559 0.0171 -45.2070 29.8449 9.1465 + 0.0559 -0.0202 0.0297 29.8449 -10.7679 15.8390 + 0.0171 0.0297 -0.0550 9.1465 15.8390 -29.3665 + + PSO-Spin-Orbit terms: + isotropic A(au) -0.0000 A(MHz) -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 + + Total hyperfine coupling tensor: + isotropic A(au) -0.0533 A(MHz) -28.4471 + -0.0847 0.0559 0.0171 -45.2070 29.8449 9.1465 + 0.0559 -0.0202 0.0297 29.8449 -10.7679 15.8390 + 0.0171 0.0297 -0.0550 9.1465 15.8390 -29.3665 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 0.1436 0.3370 0.5960 76.5990 179.8332 317.9928 + + Principal Components and Axis System + 1 2 3 1 2 3 + -0.1170 -0.0694 0.0265 -62.4437 -37.0530 14.1553 + +1 0.8659 -0.1938 0.4611 +2 -0.5001 -0.3355 0.7983 +3 0.0000 0.9219 0.3874 + + + + + Scalar ZORA NMR Shielding + ------------------------- + + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + + Read ZORA NMR data from ./ch3radical_unrot_mp.zora_nmrcs + + 0 giaofock schwarz done = 100.00% + 0 giaofock schwarz done = 100.00% + 0 giaofock schwarz done = 100.00% + 0 giaofock schwarz done = 100.00% + 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 = 2.804D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_unrot_mp.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 150211 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 5.9587900914985926E-007 + + +Iterative solution of linear equations + No. of variables 157 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 9.5 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 4.00D-01 10.0 + 2 6 9.37D-03 10.5 + 3 9 5.48D-04 11.0 + 4 12 1.36D-05 11.4 + + Parallel integral file used 4 records with 0 large values + + + Wrote CPHF data to ./ch3radical_unrot_mp.shieldcphf + + Calc. par tensor-> zora + Atom: 1 C + Diamagnetic + 257.3391 -0.0000 0.0000 + -0.0000 257.3407 -0.0000 + 0.0000 -0.0000 246.9244 + + Paramagnetic + -226.5983 -0.0000 -0.0186 + -0.0000 -226.5692 -0.0000 + -0.0186 -0.0000 -57.2963 + + Total Shielding Tensor + 30.7407 -0.0000 -0.0186 + -0.0000 30.7715 -0.0000 + -0.0186 -0.0000 189.6282 + + isotropic = 83.7135 + anisotropy = 158.8721 + + Principal Components and Axis System + 1 2 3 + 189.6282 30.7715 30.7407 + + 1 -0.0001 -0.0000 1.0000 + 2 -0.0000 1.0000 0.0000 + 3 1.0000 0.0000 0.0001 + + + + Atom: 2 H + Diamagnetic + 37.9808 -0.0000 -3.4443 + -0.0000 26.4360 0.0000 + -3.4443 0.0000 26.9090 + + Paramagnetic + -11.6314 0.0000 2.7353 + 0.0000 1.8538 0.0000 + 2.7353 0.0000 3.0285 + + Total Shielding Tensor + 26.3494 -0.0000 -0.7090 + -0.0000 28.2898 0.0000 + -0.7090 0.0000 29.9375 + + isotropic = 28.1922 + anisotropy = 2.8204 + + Principal Components and Axis System + 1 2 3 + 30.0725 28.2898 26.2144 + + 1 -0.1871 -0.0000 0.9823 + 2 0.0000 1.0000 0.0000 + 3 0.9823 -0.0000 0.1871 + + + + Atom: 3 H + Diamagnetic + 29.3296 -5.0008 1.7231 + -5.0008 35.1015 -2.9839 + 1.7231 -2.9839 26.9150 + + Paramagnetic + -1.5223 5.8415 -1.3690 + 5.8415 -8.2630 2.3708 + -1.3690 2.3708 3.0269 + + Total Shielding Tensor + 27.8073 0.8407 0.3541 + 0.8407 26.8385 -0.6131 + 0.3541 -0.6131 29.9418 + + isotropic = 28.1959 + anisotropy = 2.8208 + + Principal Components and Axis System + 1 2 3 + 30.0765 28.2932 26.2181 + + 1 0.0934 0.8658 -0.4916 + 2 -0.1618 0.5003 0.8506 + 3 0.9824 0.0001 0.1868 + + + + Atom: 4 H + Diamagnetic + 29.3296 5.0008 1.7231 + 5.0008 35.1015 2.9839 + 1.7231 2.9839 26.9150 + + Paramagnetic + -1.5223 -5.8415 -1.3690 + -5.8415 -8.2630 -2.3708 + -1.3690 -2.3708 3.0269 + + Total Shielding Tensor + 27.8073 -0.8407 0.3541 + -0.8407 26.8385 0.6131 + 0.3541 0.6131 29.9418 + + isotropic = 28.1959 + anisotropy = 2.8208 + + Principal Components and Axis System + 1 2 3 + 30.0765 28.2932 26.2181 + + 1 0.0934 0.8658 0.4916 + 2 0.1618 -0.5003 0.8506 + 3 0.9824 0.0001 -0.1868 + + + + + ZORA g-Shift + ------------ + + + g-Shift Tensor (in ppm) + ----------------------- + + + Read ZORA NMR data from ./ch3radical_unrot_mp.zora_nmrgshift + + + Read ZORA NMR data from ./ch3radical_unrot_mp.zora_nmrgshift_AB + +nocc=( 5, 4) nclos=( 0, 0) nvirt=( 17, 18) scftyp=UHF) + coeffpol= 4.0000000000000000 + 0 giaofock schwarz done = 100.00% + 0 giaofock schwarz done = 100.00% + 0 giaofock schwarz done = 100.00% + 0 giaofock schwarz done = 100.00% + 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 = 2.804D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch3radical_unrot_mp.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 150211 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 5.9587900899214617E-007 + + +Iterative solution of linear equations + No. of variables 157 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 12.4 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 4.00D-01 12.8 + 2 6 9.37D-03 13.3 + 3 9 5.48D-04 13.8 + 4 12 1.36D-05 14.2 + + Parallel integral file used 4 records with 0 large values + + + Wrote CPHF data to ./ch3radical_unrot_mp.zora_gshiftcphf + +NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.867874 -0.000571 0.177964 -0.264637 -0.087244 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.000000 -0.000000 0.000000 -0.000000 -0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000001 0.000001 -0.000000 -0.000029 -0.000029 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.867873 -0.000571 0.177961 -0.264680 -0.087290 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000001 0.000001 -0.000010 -0.000017 -0.000026 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.899330 -0.002596 0.214355 -0.344375 -0.132616 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.852363 -0.000645 0.010512 -0.885678 -0.875811 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.000000 -0.000000 0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000002 0.000001 -0.000019 -0.000034 -0.000052 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.000000 -0.000000 0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.852360 -0.000644 0.010510 -0.885506 -0.875640 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000002 0.000001 -0.000016 -0.000034 -0.000050 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.868658 -0.002938 0.221155 -0.353747 -0.135530 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.015512 0.000074 0.167452 0.621041 0.788567 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000000 -0.000000 0.000019 0.000005 0.000024 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.015512 0.000074 0.167451 0.620826 0.788350 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000000 -0.000000 0.000007 0.000017 0.000024 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.030672 0.000343 -0.006800 0.009371 0.002914 ) + Diamagnetic + -0.0155 0.0000 -0.0000 + 0.0000 -0.0155 -0.0000 + -0.0000 -0.0000 -0.0307 + + Paramagnetic + 0.7886 0.0000 0.0000 + 0.0000 0.7884 0.0000 + 0.0000 0.0000 0.0029 + + Total g shift Tensor + 0.7731 0.0000 0.0000 + 0.0000 0.7728 0.0000 + 0.0000 0.0000 -0.0278 + + isotropic = 0.5060 + anisotropy = 0.4005 + + Principal Components and Axis System + 1 2 3 + 0.7731 0.7728 -0.0278 + + 1 1.0000 -0.0000 -0.0000 + 2 0.0000 1.0000 -0.0000 + 3 0.0000 0.0000 1.0000 + + + + + Task times cpu: 13.1s wall: 13.3s + + + 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: 2070 2066 1.92e+05 7275 9.28e+04 491 0 790 +number of processes/call 1.04e+00 1.77e+00 1.21e+00 0.00e+00 0.00e+00 +bytes total: 3.16e+07 4.92e+06 2.19e+07 8.16e+02 0.00e+00 6.32e+03 +bytes remote: 8.71e+06 1.82e+06 7.76e+06 -1.44e+02 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 195752 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 62 70 + current total bytes 0 0 + maximum total bytes 2683264 22519496 + maximum total K-bytes 2684 22520 + 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 + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 14.0s wall: 14.3s