From 49058fe4347374e367288d415e68fc57485c5bfb Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Fri, 17 Sep 2010 18:32:32 +0000 Subject: [PATCH] updated test case --- QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw | 2 +- QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out | 1981 +++++++++------------- 2 files changed, 832 insertions(+), 1151 deletions(-) diff --git a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw index f0c382034b..f507d591db 100644 --- a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw +++ b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.nw @@ -10,7 +10,7 @@ h -0.514 -0.890 -0.350 end basis -* library 6-311++G** +* library 6-311G end charge 0 diff --git a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out index 3bffa6c1a3..0c0f9339b5 100644 --- a/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out +++ b/QA/tests/prop_uhf_ch3f/prop_uhf_ch3f.out @@ -15,7 +15,7 @@ h -0.514 -0.890 -0.350 end basis -* library 6-311++G** +* library 6-311G end charge 0 @@ -43,7 +43,7 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 4.7 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -51,79 +51,43 @@ task dft property Pacific Northwest National Laboratory Richland, WA 99352 - - + Copyright (c) 1994-2010 + 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 - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. - - ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + 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 = grissino - program = /home/edo/nwchem-4.7/bin/LINUX64/nwchem - date = Fri Jan 7 09:23:30 2005 + hostname = curie + program = ../../../bin/LINUX64/nwchem + date = Thu Sep 16 16:56:25 2010 - compiled = Fri Jan 7 09:23:21 PST 2005 - source = /home/edo/nwchem-4.7 - nwchem branch = 4.7 + compiled = Thu_Sep_16_14:33:05_2010 + source = /home/niri/nwchem/nwchem-6.0_new + nwchem branch = 6.0 input = prop_uhf_ch3f.nw prefix = prop_uhf_ch3f. data base = ./prop_uhf_ch3f.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -131,12 +95,12 @@ task dft property 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 + 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 @@ -227,6 +191,17 @@ task dft property 9 Bend 3 1 5 110.12944 10 Bend 4 1 5 110.12944 + + XYZ format geometry + ------------------- + 5 + geometry + c 0.00000000 0.00000000 0.63316667 + f 0.00000000 0.00000000 -0.74983333 + h 0.72679386 0.72679386 0.98316667 + h 0.26602502 -0.99281888 0.98316667 + h -0.99281888 0.26602502 0.98316667 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -259,13 +234,16 @@ task dft property + library name resolved from: environment + library file name is: + Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - * 6-311++G** on all atoms + * 6-311G on all atoms NWChem Property Module @@ -303,12 +281,6 @@ task dft property 7 P 1.45585000E-01 1.000000 - 8 D 6.26000000E-01 1.000000 - - 9 S 4.38000000E-02 1.000000 - - 10 P 4.38000000E-02 1.000000 - f (Fluorine) ------------ Exponent Coefficients @@ -336,12 +308,6 @@ task dft property 7 P 3.21892000E-01 1.000000 - 8 D 1.75000000E+00 1.000000 - - 9 S 1.07600000E-01 1.000000 - - 10 P 1.07600000E-01 1.000000 - h (Hydrogen) ------------ Exponent Coefficients @@ -354,19 +320,15 @@ task dft property 3 S 1.02741000E-01 1.000000 - 4 P 7.50000000E-01 1.000000 - - 5 S 3.60000000E-02 1.000000 - Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - c 6-311++G** 10 23 5s4p1d - f 6-311++G** 10 23 5s4p1d - h 6-311++G** 5 7 4s1p + c 6-311G 7 13 4s3p + f 6-311G 7 13 4s3p + h 6-311G 3 3 3s NWChem SCF Module @@ -378,7 +340,7 @@ task dft property ao basis = "ao basis" - functions = 67 + functions = 35 atoms = 5 alpha electrons = 9 beta electrons = 9 @@ -394,9 +356,9 @@ task dft property ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - c 6-311++G** 10 23 5s4p1d - f 6-311++G** 10 23 5s4p1d - h 6-311++G** 5 7 4s1p + c 6-311G 7 13 4s3p + f 6-311G 7 13 4s3p + h 6-311G 3 3 3s @@ -406,19 +368,19 @@ task dft property Superposition of Atomic Density Guess ------------------------------------- - Sum of atomic energies: -138.57644570 + Sum of atomic energies: -138.57325452 Non-variational initial energy ------------------------------ - Total energy = -139.239820 - 1-e energy = -264.810328 - 2-e energy = 88.153106 - HOMO = -0.448860 - LUMO = 0.032921 + Total energy = -139.229769 + 1-e energy = -264.952728 + 2-e energy = 88.305556 + HOMO = -0.441641 + LUMO = 0.112239 - Starting SCF solution at 0.4s + Starting SCF solution at 0.2s @@ -426,515 +388,409 @@ task dft property Quadratically convergent UHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-08 ---------------------------------------------- + #quartets = 3.714D+04 #integrals = 1.527D+05 #direct = 0.0% #cached =100.0% + + Integral file = ./prop_uhf_ch3f.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 42 Max. records in file = 33996 + Max. records in memory = 3 Max. records in file = 5712 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.965E+05 #integrals = 2.202E+06 #direct = 0.0% #cached =100.0% - - File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -139.0516226071 5.34E-01 1.03E-01 0.9 - 2 -139.0794347156 1.81E-01 3.38E-02 1.1 - 3 -139.0831397049 8.87E-03 1.39E-03 1.3 - 4 -139.0831526232 6.71E-05 1.24E-05 1.8 - 5 -139.0831526242 6.54E-08 1.48E-08 2.3 + 1 -139.0051758089 4.85D-01 1.39D-01 0.1 + 2 -139.0318895684 1.66D-01 3.68D-02 0.2 + 3 -139.0351245883 9.09D-03 2.15D-03 0.2 + 4 -139.0351385868 3.83D-05 8.65D-06 0.2 + 5 -139.0351385871 2.46D-08 4.84D-09 0.3 Final UHF results ------------------ - Total SCF energy = -139.083152624241 - One electron energy = -266.467568021872 - Two electron energy = 89.967012826730 + Total SCF energy = -139.035138587087 + One electron energy = -266.442631149833 + Two electron energy = 89.990089991845 Nuclear repulsion energy = 37.417402570901 Sz = 0.0000 Sz(Sz+1) = 0.0000 S^2 = 0.0000 - Time for solution = 2.0s + Time for solution = 0.2s Final alpha eigenvalues ----------------------- 1 - 1 -26.2767 - 2 -11.3082 - 3 -1.5879 - 4 -0.9586 - 5 -0.6967 - 6 -0.6967 - 7 -0.6752 - 8 -0.5334 - 9 -0.5334 - 10 0.0399 - 11 0.0719 - 12 0.0719 - 13 0.0976 - 14 0.1506 - 15 0.1506 - 16 0.1818 - 17 0.2888 - 18 0.2912 - 19 0.2912 + 1 -26.2638 + 2 -11.3129 + 3 -1.5833 + 4 -0.9620 + 5 -0.6942 + 6 -0.6942 + 7 -0.6589 + 8 -0.5310 + 9 -0.5310 + 10 0.1545 + 11 0.2154 + 12 0.2154 + 13 0.2617 + 14 0.4526 + 15 0.4526 + 16 0.6520 + 17 0.6849 + 18 0.7617 + 19 0.7617 Final beta eigenvalues ---------------------- 1 - 1 -26.2767 - 2 -11.3082 - 3 -1.5879 - 4 -0.9586 - 5 -0.6967 - 6 -0.6967 - 7 -0.6752 - 8 -0.5334 - 9 -0.5334 - 10 0.0399 - 11 0.0719 - 12 0.0719 - 13 0.0976 - 14 0.1506 - 15 0.1506 - 16 0.1818 - 17 0.2888 - 18 0.2912 - 19 0.2912 + 1 -26.2638 + 2 -11.3129 + 3 -1.5833 + 4 -0.9620 + 5 -0.6942 + 6 -0.6942 + 7 -0.6589 + 8 -0.5310 + 9 -0.5310 + 10 0.1545 + 11 0.2154 + 12 0.2154 + 13 0.2617 + 14 0.4526 + 15 0.4526 + 16 0.6520 + 17 0.6849 + 18 0.7617 + 19 0.7617 UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 2 Occ=1.000000E+00 E=-1.130821E+01 - MO Center= -1.8E-11, -1.8E-11, 6.3E-01, r^2= 2.7E-02 + Vector 2 Occ=1.000000D+00 E=-1.131290D+01 + MO Center= -1.3D-11, -1.3D-11, 6.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.563566 1 C s 2 0.466114 1 C s + 1 0.563407 1 C s 2 0.466570 1 C s - Vector 3 Occ=1.000000E+00 E=-1.587860E+00 - MO Center= -2.6E-10, -2.6E-10, -6.1E-01, r^2= 4.1E-01 + Vector 3 Occ=1.000000D+00 E=-1.583262D+00 + MO Center= -2.5D-10, -2.5D-10, -6.0D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.592410 2 F s 33 0.472545 2 F s - 25 -0.201575 2 F s + 19 0.584294 2 F s 23 0.481389 2 F s + 15 -0.199779 2 F s - Vector 4 Occ=1.000000E+00 E=-9.586035E-01 - MO Center= -1.9E-09, -1.9E-09, 5.0E-01, r^2= 1.3E+00 + Vector 4 Occ=1.000000D+00 E=-9.619523D-01 + MO Center= -2.1D-09, -2.1D-09, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.424967 1 C s 10 0.269362 1 C s - 33 -0.186710 2 F s 29 -0.173528 2 F s - 2 -0.162695 1 C s 32 0.153334 2 F pz + 6 0.458291 1 C s 10 0.323895 1 C s + 23 -0.208989 2 F s 19 -0.170807 2 F s + 2 -0.169340 1 C s - Vector 5 Occ=1.000000E+00 E=-6.966803E-01 - MO Center= 5.0E-02, 5.0E-02, -2.0E-01, r^2= 1.2E+00 + Vector 5 Occ=1.000000D+00 E=-6.941620D-01 + MO Center= 5.1D-02, 5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.255658 2 F px 31 0.255658 2 F py - 34 0.217486 2 F px 35 0.217486 2 F py - 26 0.167746 2 F px 27 0.167746 2 F py + 21 0.246031 2 F py 20 0.246031 2 F px + 25 0.215810 2 F py 24 0.215810 2 F px + 17 0.162596 2 F py 16 0.162596 2 F px + 8 0.160413 1 C py 7 0.160413 1 C px - Vector 6 Occ=1.000000E+00 E=-6.966802E-01 - MO Center= -5.0E-02, -5.0E-02, -2.0E-01, r^2= 1.2E+00 + Vector 6 Occ=1.000000D+00 E=-6.941620D-01 + MO Center= -5.1D-02, -5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.255658 2 F py 30 -0.255658 2 F px - 35 0.217486 2 F py 34 -0.217486 2 F px - 27 0.167746 2 F py 26 -0.167746 2 F px + 20 0.246031 2 F px 21 -0.246031 2 F py + 24 0.215810 2 F px 25 -0.215810 2 F py + 16 0.162596 2 F px 17 -0.162596 2 F py + 7 0.160413 1 C px 8 -0.160413 1 C py - Vector 7 Occ=1.000000E+00 E=-6.752109E-01 - MO Center= -2.4E-08, -2.4E-08, -2.0E-01, r^2= 1.3E+00 + Vector 7 Occ=1.000000D+00 E=-6.589184D-01 + MO Center= -1.4D-08, -1.4D-08, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.365684 2 F pz 36 0.277312 2 F pz - 9 -0.255365 1 C pz 28 0.237635 2 F pz + 22 0.365896 2 F pz 26 0.338438 2 F pz + 9 -0.250941 1 C pz 18 0.237370 2 F pz - Vector 8 Occ=1.000000E+00 E=-5.333926E-01 - MO Center= 1.3E-01, 1.3E-01, 2.9E-01, r^2= 1.6E+00 + Vector 8 Occ=1.000000D+00 E=-5.310436D-01 + MO Center= 1.2D-01, 1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.240048 3 H s 30 -0.211073 2 F px - 31 -0.211073 2 F py 34 -0.199236 2 F px - 35 -0.199236 2 F py 7 0.170987 1 C px - 8 0.170987 1 C py + 28 0.256387 3 H s 25 -0.233104 2 F py + 24 -0.233103 2 F px 21 -0.217868 2 F py + 20 -0.217868 2 F px 8 0.181592 1 C py + 7 0.181591 1 C px - Vector 9 Occ=1.000000E+00 E=-5.333926E-01 - MO Center= -1.3E-01, -1.3E-01, 2.9E-01, r^2= 1.6E+00 + Vector 9 Occ=1.000000D+00 E=-5.310436D-01 + MO Center= -1.2D-01, -1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.211073 2 F py 30 -0.211073 2 F px - 55 0.207888 4 H s 62 -0.207888 5 H s - 35 0.199236 2 F py 34 -0.199236 2 F px - 8 -0.170987 1 C py 7 0.170987 1 C px + 24 0.233104 2 F px 25 -0.233103 2 F py + 34 0.222038 5 H s 31 -0.222037 4 H s + 20 0.217868 2 F px 21 -0.217868 2 F py + 7 -0.181592 1 C px 8 0.181591 1 C py - Vector 10 Occ=0.000000E+00 E= 3.992799E-02 - MO Center= -8.6E-07, -8.6E-07, 1.7E+00, r^2= 1.4E+01 + Vector 10 Occ=0.000000D+00 E= 1.544859D-01 + MO Center= -2.8D-08, -2.8D-08, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 5.646274 1 C s 60 -1.940469 4 H s - 67 -1.940469 5 H s 53 -1.940465 3 H s - 43 -0.582856 2 F s 23 0.352232 1 C pz - 63 -0.298298 5 H s 56 -0.298298 4 H s - 49 -0.298298 3 H s 10 0.241736 1 C s + 10 2.052187 1 C s 35 -0.987348 5 H s + 32 -0.987348 4 H s 29 -0.987348 3 H s + 13 0.314905 1 C pz - Vector 11 Occ=0.000000E+00 E= 7.185522E-02 - MO Center= 8.4E-01, 8.4E-01, 1.4E+00, r^2= 1.4E+01 + Vector 11 Occ=0.000000D+00 E= 2.153529D-01 + MO Center= 5.7D-01, 5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.518556 3 H s 67 -2.260305 5 H s - 60 -2.258251 4 H s 21 -0.967683 1 C px - 22 -0.967175 1 C py 49 -0.434852 3 H s - 63 0.217524 5 H s 56 0.217326 4 H s + 29 2.185875 3 H s 35 -1.092949 5 H s + 32 -1.092926 4 H s 11 -0.796272 1 C px + 12 -0.796262 1 C py - Vector 12 Occ=0.000000E+00 E= 7.185523E-02 - MO Center= -8.4E-01, -8.4E-01, 1.4E+00, r^2= 1.4E+01 + Vector 12 Occ=0.000000D+00 E= 2.153529D-01 + MO Center= -5.7D-01, -5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 3.913777 4 H s 67 -3.912591 5 H s - 22 0.967683 1 C py 21 -0.967175 1 C px - 56 -0.376649 4 H s 63 0.376535 5 H s + 32 1.893030 4 H s 35 -1.893017 5 H s + 12 0.796272 1 C py 11 -0.796262 1 C px - Vector 13 Occ=0.000000E+00 E= 9.757427E-02 - MO Center= 7.1E-09, 7.1E-09, 4.4E-01, r^2= 1.0E+01 + Vector 13 Occ=0.000000D+00 E= 2.616714D-01 + MO Center= -5.2D-09, -5.2D-09, 6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.549483 1 C pz 43 1.103582 2 F s - 20 0.948727 1 C s 60 -0.415902 4 H s - 67 -0.415902 5 H s 53 -0.415902 3 H s - 49 -0.279469 3 H s 63 -0.279469 5 H s - 56 -0.279469 4 H s 10 -0.261409 1 C s + 13 1.333842 1 C pz 23 0.929373 2 F s + 26 0.480377 2 F pz 10 -0.403798 1 C s + 28 -0.175802 3 H s 31 -0.175802 4 H s + 34 -0.175802 5 H s 9 0.171383 1 C pz + 22 0.160504 2 F pz - Vector 14 Occ=0.000000E+00 E= 1.506274E-01 - MO Center= 5.2E-01, 5.2E-01, 5.9E-01, r^2= 1.0E+01 + Vector 14 Occ=0.000000D+00 E= 4.525636D-01 + MO Center= 2.0D-01, 2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 4.752096 5 H s 60 -4.752086 4 H s - 21 3.030457 1 C px 22 -3.030446 1 C py - 63 1.029593 5 H s 56 -1.029591 4 H s - 44 -0.315931 2 F px 45 0.315930 2 F py + 11 1.263595 1 C px 12 -1.263585 1 C py + 34 1.150585 5 H s 31 -1.150580 4 H s + 24 -0.222772 2 F px 25 0.222770 2 F py - Vector 15 Occ=0.000000E+00 E= 1.506274E-01 - MO Center= -5.2E-01, -5.2E-01, 5.9E-01, r^2= 1.0E+01 + Vector 15 Occ=0.000000D+00 E= 4.525636D-01 + MO Center= -2.0D-01, -2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.487235 3 H s 22 -3.030457 1 C py - 21 -3.030446 1 C px 60 -2.743636 4 H s - 67 -2.743619 5 H s 49 1.188867 3 H s - 56 -0.594441 4 H s 63 -0.594437 5 H s - 45 0.315931 2 F py 44 0.315930 2 F px + 28 1.328578 3 H s 12 -1.263595 1 C py + 11 -1.263585 1 C px 31 -0.664293 4 H s + 34 -0.664284 5 H s 25 0.222772 2 F py + 24 0.222770 2 F px - Vector 16 Occ=0.000000E+00 E= 1.817992E-01 - MO Center= 3.1E-06, 3.1E-06, 1.4E+00, r^2= 1.2E+01 + Vector 16 Occ=0.000000D+00 E= 6.520297D-01 + MO Center= -1.4D-08, -1.4D-08, 8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 14.280577 1 C s 53 -3.379353 3 H s - 67 -3.379336 5 H s 60 -3.379336 4 H s - 43 -2.219935 2 F s 49 -1.353738 3 H s - 63 -1.353735 5 H s 56 -1.353735 4 H s - 23 1.154726 1 C pz 46 -0.588580 2 F pz + 10 2.005772 1 C s 31 -1.088336 4 H s + 34 -1.088336 5 H s 28 -1.088336 3 H s + 13 0.753062 1 C pz 9 -0.445486 1 C pz + 26 -0.435409 2 F pz 6 0.435068 1 C s + 23 -0.231370 2 F s 19 -0.197983 2 F s - Vector 17 Occ=0.000000E+00 E= 2.887576E-01 - MO Center= -9.2E-07, -9.2E-07, 1.2E-01, r^2= 6.9E+00 + Vector 17 Occ=0.000000D+00 E= 6.848762D-01 + MO Center= 2.7D-08, 2.7D-08, 4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 6.559385 1 C s 10 3.394223 1 C s - 63 -2.291416 5 H s 56 -2.291416 4 H s - 49 -2.291411 3 H s 53 -1.022283 3 H s - 60 -1.022276 4 H s 67 -1.022276 5 H s - 43 -1.009701 2 F s 46 -0.960513 2 F pz + 10 1.347710 1 C s 9 0.930116 1 C pz + 13 -0.773500 1 C pz 28 -0.746516 3 H s + 31 -0.746516 4 H s 34 -0.746516 5 H s + 23 -0.486146 2 F s 5 0.242035 1 C pz + 6 -0.213823 1 C s 22 0.188894 2 F pz - Vector 18 Occ=0.000000E+00 E= 2.912160E-01 - MO Center= 5.4E-01, 5.4E-01, 1.1E+00, r^2= 6.4E+00 + Vector 18 Occ=0.000000D+00 E= 7.616839D-01 + MO Center= -1.7D-01, -1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.887696 3 H s 49 -2.881496 3 H s - 67 -1.443934 5 H s 60 -1.443765 4 H s - 63 1.440828 5 H s 56 1.440659 4 H s - 11 1.091113 1 C px 12 1.091040 1 C py - 21 -0.528694 1 C px 22 -0.528658 1 C py + 35 1.527119 5 H s 32 -1.527118 4 H s + 11 1.245325 1 C px 12 -1.245324 1 C py + 7 -0.798569 1 C px 8 0.798569 1 C py + 34 -0.551267 5 H s 31 0.551266 4 H s + 3 -0.175358 1 C px 4 0.175358 1 C py - Vector 19 Occ=0.000000E+00 E= 2.912160E-01 - MO Center= -5.4E-01, -5.4E-01, 1.1E+00, r^2= 6.4E+00 + Vector 19 Occ=0.000000D+00 E= 7.616839D-01 + MO Center= 1.7D-01, 1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.500868 4 H s 67 -2.500771 5 H s - 56 -2.495495 4 H s 63 2.495398 5 H s - 12 -1.091113 1 C py 11 1.091040 1 C px - 22 0.528694 1 C py 21 -0.528658 1 C px - - Vector 20 Occ=0.000000E+00 E= 3.408211E-01 - MO Center= 3.1E-08, 3.1E-08, 4.3E-01, r^2= 4.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.519660 1 C pz 10 -1.092698 1 C s - 33 1.089436 2 F s 23 -1.074501 1 C pz - 46 0.711096 2 F pz 36 0.345415 2 F pz - 43 -0.330694 2 F s 20 -0.285193 1 C s - 9 0.212690 1 C pz 32 0.182615 2 F pz - - Vector 21 Occ=0.000000E+00 E= 3.772361E-01 - MO Center= -4.0E-02, -4.0E-02, -7.4E-01, r^2= 5.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 1.550404 3 H s 45 1.330149 2 F py - 44 1.330149 2 F px 22 -1.012110 1 C py - 21 -1.012110 1 C px 60 -0.775204 4 H s - 67 -0.775203 5 H s 12 -0.502038 1 C py - 11 -0.502038 1 C px 35 -0.386584 2 F py - - Vector 22 Occ=0.000000E+00 E= 3.772361E-01 - MO Center= 4.0E-02, 4.0E-02, -7.4E-01, r^2= 5.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.342691 5 H s 60 -1.342690 4 H s - 44 -1.330149 2 F px 45 1.330149 2 F py - 21 1.012110 1 C px 22 -1.012110 1 C py - 11 0.502038 1 C px 12 -0.502038 1 C py - 34 0.386584 2 F px 35 -0.386584 2 F py - - Vector 23 Occ=0.000000E+00 E= 3.851892E-01 - MO Center= -1.4E-07, -1.4E-07, -6.3E-01, r^2= 6.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 7.485164 1 C s 49 -2.564230 3 H s - 56 -2.564230 4 H s 63 -2.564230 5 H s - 46 2.415661 2 F pz 53 -1.223857 3 H s - 67 -1.223851 5 H s 60 -1.223851 4 H s - 43 1.196381 2 F s 13 1.056050 1 C pz - - Vector 24 Occ=0.000000E+00 E= 5.295882E-01 - MO Center= 8.7E-08, 8.7E-08, -3.6E-01, r^2= 5.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 9.386288 1 C s 43 -7.367080 2 F s - 10 4.207608 1 C s 13 -2.182300 1 C pz - 46 -2.048558 2 F pz 53 -1.757884 3 H s - 67 -1.757884 5 H s 60 -1.757884 4 H s - 33 1.135802 2 F s 49 -1.067594 3 H s + 29 1.763364 3 H s 12 -1.245325 1 C py + 11 -1.245324 1 C px 32 -0.881683 4 H s + 35 -0.881682 5 H s 8 0.798569 1 C py + 7 0.798569 1 C px 28 -0.636548 3 H s + 31 0.318274 4 H s 34 0.318274 5 H s UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 2 Occ=1.000000E+00 E=-1.130821E+01 - MO Center= -1.8E-11, -1.8E-11, 6.3E-01, r^2= 2.7E-02 + Vector 2 Occ=1.000000D+00 E=-1.131290D+01 + MO Center= -1.3D-11, -1.3D-11, 6.3D-01, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.563566 1 C s 2 0.466114 1 C s + 1 0.563407 1 C s 2 0.466570 1 C s - Vector 3 Occ=1.000000E+00 E=-1.587860E+00 - MO Center= -2.6E-10, -2.6E-10, -6.1E-01, r^2= 4.1E-01 + Vector 3 Occ=1.000000D+00 E=-1.583262D+00 + MO Center= -2.5D-10, -2.5D-10, -6.0D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.592410 2 F s 33 0.472545 2 F s - 25 -0.201575 2 F s + 19 0.584294 2 F s 23 0.481389 2 F s + 15 -0.199779 2 F s - Vector 4 Occ=1.000000E+00 E=-9.586035E-01 - MO Center= -1.9E-09, -1.9E-09, 5.0E-01, r^2= 1.3E+00 + Vector 4 Occ=1.000000D+00 E=-9.619523D-01 + MO Center= -2.1D-09, -2.1D-09, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.424967 1 C s 10 0.269362 1 C s - 33 -0.186710 2 F s 29 -0.173528 2 F s - 2 -0.162695 1 C s 32 0.153334 2 F pz + 6 0.458291 1 C s 10 0.323895 1 C s + 23 -0.208989 2 F s 19 -0.170807 2 F s + 2 -0.169340 1 C s - Vector 5 Occ=1.000000E+00 E=-6.966803E-01 - MO Center= 5.0E-02, 5.0E-02, -2.0E-01, r^2= 1.2E+00 + Vector 5 Occ=1.000000D+00 E=-6.941620D-01 + MO Center= 5.1D-02, 5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.255658 2 F px 31 0.255658 2 F py - 34 0.217486 2 F px 35 0.217486 2 F py - 26 0.167746 2 F px 27 0.167746 2 F py + 21 0.246031 2 F py 20 0.246031 2 F px + 25 0.215810 2 F py 24 0.215810 2 F px + 17 0.162596 2 F py 16 0.162596 2 F px + 8 0.160413 1 C py 7 0.160413 1 C px - Vector 6 Occ=1.000000E+00 E=-6.966802E-01 - MO Center= -5.0E-02, -5.0E-02, -2.0E-01, r^2= 1.2E+00 + Vector 6 Occ=1.000000D+00 E=-6.941620D-01 + MO Center= -5.1D-02, -5.1D-02, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.255658 2 F py 30 -0.255658 2 F px - 35 0.217486 2 F py 34 -0.217486 2 F px - 27 0.167746 2 F py 26 -0.167746 2 F px + 20 0.246031 2 F px 21 -0.246031 2 F py + 24 0.215810 2 F px 25 -0.215810 2 F py + 16 0.162596 2 F px 17 -0.162596 2 F py + 7 0.160413 1 C px 8 -0.160413 1 C py - Vector 7 Occ=1.000000E+00 E=-6.752109E-01 - MO Center= -2.4E-08, -2.4E-08, -2.0E-01, r^2= 1.3E+00 + Vector 7 Occ=1.000000D+00 E=-6.589184D-01 + MO Center= -1.4D-08, -1.4D-08, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.365684 2 F pz 36 0.277312 2 F pz - 9 -0.255365 1 C pz 28 0.237635 2 F pz + 22 0.365896 2 F pz 26 0.338438 2 F pz + 9 -0.250941 1 C pz 18 0.237370 2 F pz - Vector 8 Occ=1.000000E+00 E=-5.333926E-01 - MO Center= 1.3E-01, 1.3E-01, 2.9E-01, r^2= 1.6E+00 + Vector 8 Occ=1.000000D+00 E=-5.310436D-01 + MO Center= 1.2D-01, 1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.240048 3 H s 30 -0.211073 2 F px - 31 -0.211073 2 F py 34 -0.199236 2 F px - 35 -0.199236 2 F py 7 0.170987 1 C px - 8 0.170987 1 C py + 28 0.256387 3 H s 25 -0.233104 2 F py + 24 -0.233103 2 F px 21 -0.217868 2 F py + 20 -0.217868 2 F px 8 0.181592 1 C py + 7 0.181591 1 C px - Vector 9 Occ=1.000000E+00 E=-5.333926E-01 - MO Center= -1.3E-01, -1.3E-01, 2.9E-01, r^2= 1.6E+00 + Vector 9 Occ=1.000000D+00 E=-5.310436D-01 + MO Center= -1.2D-01, -1.2D-01, 2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.211073 2 F py 30 -0.211073 2 F px - 55 0.207888 4 H s 62 -0.207888 5 H s - 35 0.199236 2 F py 34 -0.199236 2 F px - 8 -0.170987 1 C py 7 0.170987 1 C px + 24 0.233104 2 F px 25 -0.233103 2 F py + 34 0.222038 5 H s 31 -0.222037 4 H s + 20 0.217868 2 F px 21 -0.217868 2 F py + 7 -0.181592 1 C px 8 0.181591 1 C py - Vector 10 Occ=0.000000E+00 E= 3.992799E-02 - MO Center= -8.6E-07, -8.6E-07, 1.7E+00, r^2= 1.4E+01 + Vector 10 Occ=0.000000D+00 E= 1.544859D-01 + MO Center= -2.8D-08, -2.8D-08, 1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 5.646274 1 C s 60 -1.940469 4 H s - 67 -1.940469 5 H s 53 -1.940465 3 H s - 43 -0.582856 2 F s 23 0.352232 1 C pz - 63 -0.298298 5 H s 56 -0.298298 4 H s - 49 -0.298298 3 H s 10 0.241736 1 C s + 10 2.052187 1 C s 35 -0.987348 5 H s + 32 -0.987348 4 H s 29 -0.987348 3 H s + 13 0.314905 1 C pz - Vector 11 Occ=0.000000E+00 E= 7.185522E-02 - MO Center= 8.4E-01, 8.4E-01, 1.4E+00, r^2= 1.4E+01 + Vector 11 Occ=0.000000D+00 E= 2.153529D-01 + MO Center= 5.7D-01, 5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.518556 3 H s 67 -2.260392 5 H s - 60 -2.258165 4 H s 21 -0.967704 1 C px - 22 -0.967154 1 C py 49 -0.434852 3 H s - 63 0.217532 5 H s 56 0.217318 4 H s + 29 2.185875 3 H s 35 -1.092949 5 H s + 32 -1.092926 4 H s 11 -0.796272 1 C px + 12 -0.796262 1 C py - Vector 12 Occ=0.000000E+00 E= 7.185523E-02 - MO Center= -8.4E-01, -8.4E-01, 1.4E+00, r^2= 1.4E+01 + Vector 12 Occ=0.000000D+00 E= 2.153529D-01 + MO Center= -5.7D-01, -5.7D-01, 1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 3.913827 4 H s 67 -3.912541 5 H s - 22 0.967704 1 C py 21 -0.967154 1 C px - 56 -0.376654 4 H s 63 0.376530 5 H s + 32 1.893030 4 H s 35 -1.893017 5 H s + 12 0.796272 1 C py 11 -0.796262 1 C px - Vector 13 Occ=0.000000E+00 E= 9.757427E-02 - MO Center= 7.1E-09, 7.1E-09, 4.4E-01, r^2= 1.0E+01 + Vector 13 Occ=0.000000D+00 E= 2.616714D-01 + MO Center= -5.2D-09, -5.2D-09, 6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.549483 1 C pz 43 1.103582 2 F s - 20 0.948727 1 C s 60 -0.415902 4 H s - 67 -0.415902 5 H s 53 -0.415902 3 H s - 49 -0.279469 3 H s 63 -0.279469 5 H s - 56 -0.279469 4 H s 10 -0.261409 1 C s + 13 1.333842 1 C pz 23 0.929373 2 F s + 26 0.480377 2 F pz 10 -0.403798 1 C s + 28 -0.175802 3 H s 31 -0.175802 4 H s + 34 -0.175802 5 H s 9 0.171383 1 C pz + 22 0.160504 2 F pz - Vector 14 Occ=0.000000E+00 E= 1.506274E-01 - MO Center= 5.2E-01, 5.2E-01, 5.9E-01, r^2= 1.0E+01 + Vector 14 Occ=0.000000D+00 E= 4.525636D-01 + MO Center= 2.0D-01, 2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 4.752100 5 H s 60 -4.752082 4 H s - 21 3.030461 1 C px 22 -3.030442 1 C py - 63 1.029594 5 H s 56 -1.029590 4 H s - 44 -0.315932 2 F px 45 0.315930 2 F py + 11 1.263593 1 C px 12 -1.263586 1 C py + 34 1.150584 5 H s 31 -1.150580 4 H s + 24 -0.222772 2 F px 25 0.222770 2 F py - Vector 15 Occ=0.000000E+00 E= 1.506274E-01 - MO Center= -5.2E-01, -5.2E-01, 5.9E-01, r^2= 1.0E+01 + Vector 15 Occ=0.000000D+00 E= 4.525636D-01 + MO Center= -2.0D-01, -2.0D-01, 6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 5.487235 3 H s 22 -3.030461 1 C py - 21 -3.030442 1 C px 60 -2.743643 4 H s - 67 -2.743612 5 H s 49 1.188867 3 H s - 56 -0.594443 4 H s 63 -0.594436 5 H s - 45 0.315932 2 F py 44 0.315930 2 F px + 28 1.328578 3 H s 12 -1.263593 1 C py + 11 -1.263586 1 C px 31 -0.664292 4 H s + 34 -0.664286 5 H s 25 0.222772 2 F py + 24 0.222770 2 F px - Vector 16 Occ=0.000000E+00 E= 1.817992E-01 - MO Center= 3.1E-06, 3.1E-06, 1.4E+00, r^2= 1.2E+01 + Vector 16 Occ=0.000000D+00 E= 6.520297D-01 + MO Center= -1.4D-08, -1.4D-08, 8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 14.280577 1 C s 53 -3.379353 3 H s - 67 -3.379336 5 H s 60 -3.379336 4 H s - 43 -2.219935 2 F s 49 -1.353738 3 H s - 63 -1.353735 5 H s 56 -1.353735 4 H s - 23 1.154726 1 C pz 46 -0.588580 2 F pz + 10 2.005772 1 C s 34 -1.088336 5 H s + 31 -1.088336 4 H s 28 -1.088336 3 H s + 13 0.753062 1 C pz 9 -0.445486 1 C pz + 26 -0.435409 2 F pz 6 0.435068 1 C s + 23 -0.231370 2 F s 19 -0.197983 2 F s - Vector 17 Occ=0.000000E+00 E= 2.887576E-01 - MO Center= -9.2E-07, -9.2E-07, 1.2E-01, r^2= 6.9E+00 + Vector 17 Occ=0.000000D+00 E= 6.848762D-01 + MO Center= 2.7D-08, 2.7D-08, 4.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 6.559385 1 C s 10 3.394223 1 C s - 63 -2.291416 5 H s 56 -2.291416 4 H s - 49 -2.291411 3 H s 53 -1.022283 3 H s - 60 -1.022276 4 H s 67 -1.022276 5 H s - 43 -1.009701 2 F s 46 -0.960513 2 F pz + 10 1.347710 1 C s 9 0.930116 1 C pz + 13 -0.773500 1 C pz 28 -0.746516 3 H s + 34 -0.746516 5 H s 31 -0.746516 4 H s + 23 -0.486146 2 F s 5 0.242035 1 C pz + 6 -0.213823 1 C s 22 0.188894 2 F pz - Vector 18 Occ=0.000000E+00 E= 2.912160E-01 - MO Center= 5.4E-01, 5.4E-01, 1.1E+00, r^2= 6.4E+00 + Vector 18 Occ=0.000000D+00 E= 7.616839D-01 + MO Center= -1.7D-01, -1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.887696 3 H s 49 -2.881496 3 H s - 67 -1.443933 5 H s 60 -1.443767 4 H s - 63 1.440827 5 H s 56 1.440661 4 H s - 11 1.091113 1 C px 12 1.091040 1 C py - 21 -0.528694 1 C px 22 -0.528659 1 C py + 35 1.527119 5 H s 32 -1.527118 4 H s + 11 1.245325 1 C px 12 -1.245324 1 C py + 7 -0.798569 1 C px 8 0.798569 1 C py + 34 -0.551267 5 H s 31 0.551266 4 H s + 3 -0.175358 1 C px 4 0.175358 1 C py - Vector 19 Occ=0.000000E+00 E= 2.912160E-01 - MO Center= -5.4E-01, -5.4E-01, 1.1E+00, r^2= 6.4E+00 + Vector 19 Occ=0.000000D+00 E= 7.616839D-01 + MO Center= 1.7D-01, 1.7D-01, 8.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.500867 4 H s 67 -2.500771 5 H s - 56 -2.495494 4 H s 63 2.495399 5 H s - 12 -1.091113 1 C py 11 1.091040 1 C px - 22 0.528694 1 C py 21 -0.528659 1 C px - - Vector 20 Occ=0.000000E+00 E= 3.408211E-01 - MO Center= 3.1E-08, 3.1E-08, 4.3E-01, r^2= 4.5E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.519660 1 C pz 10 -1.092698 1 C s - 33 1.089436 2 F s 23 -1.074501 1 C pz - 46 0.711096 2 F pz 36 0.345415 2 F pz - 43 -0.330694 2 F s 20 -0.285193 1 C s - 9 0.212690 1 C pz 32 0.182615 2 F pz - - Vector 21 Occ=0.000000E+00 E= 3.772361E-01 - MO Center= -4.0E-02, -4.0E-02, -7.4E-01, r^2= 5.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 1.550404 3 H s 44 1.330149 2 F px - 45 1.330148 2 F py 21 -1.012110 1 C px - 22 -1.012109 1 C py 67 -0.775204 5 H s - 60 -0.775203 4 H s 11 -0.502038 1 C px - 12 -0.502038 1 C py 34 -0.386584 2 F px - - Vector 22 Occ=0.000000E+00 E= 3.772361E-01 - MO Center= 4.0E-02, 4.0E-02, -7.4E-01, r^2= 5.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 1.342691 4 H s 67 -1.342690 5 H s - 45 -1.330150 2 F py 44 1.330148 2 F px - 22 1.012111 1 C py 21 -1.012109 1 C px - 12 0.502038 1 C py 11 -0.502038 1 C px - 35 0.386584 2 F py 34 -0.386583 2 F px - - Vector 23 Occ=0.000000E+00 E= 3.851892E-01 - MO Center= -1.4E-07, -1.4E-07, -6.3E-01, r^2= 6.8E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 7.485164 1 C s 49 -2.564230 3 H s - 56 -2.564230 4 H s 63 -2.564230 5 H s - 46 2.415661 2 F pz 53 -1.223857 3 H s - 67 -1.223851 5 H s 60 -1.223851 4 H s - 43 1.196381 2 F s 13 1.056050 1 C pz - - Vector 24 Occ=0.000000E+00 E= 5.295882E-01 - MO Center= 8.7E-08, 8.7E-08, -3.6E-01, r^2= 5.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 9.386288 1 C s 43 -7.367080 2 F s - 10 4.207608 1 C s 13 -2.182300 1 C pz - 46 -2.048558 2 F pz 53 -1.757884 3 H s - 67 -1.757884 5 H s 60 -1.757884 4 H s - 33 1.135802 2 F s 49 -1.067594 3 H s + 29 1.763364 3 H s 12 -1.245325 1 C py + 11 -1.245324 1 C px 32 -0.881683 4 H s + 35 -0.881682 5 H s 8 0.798569 1 C py + 7 0.798569 1 C px 28 -0.636548 3 H s + 31 0.318274 4 H s 34 0.318274 5 H s center of mass @@ -952,44 +808,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 6.14 1.10 0.89 0.56 0.72 1.49 0.47 0.69 0.11 0.10 0.01 - 2 F 9 9.24 1.08 0.92 1.14 1.08 2.42 0.91 1.74 -0.01 -0.08 0.03 - 3 H 1 0.87 0.27 0.53 0.06 0.02 -0.01 - 4 H 1 0.87 0.27 0.53 0.06 0.02 -0.01 - 5 H 1 0.87 0.27 0.53 0.06 0.02 -0.01 + 1 C 6 6.05 1.10 0.89 0.57 0.78 1.58 0.54 0.59 + 2 F 9 9.44 1.08 0.92 1.14 1.08 2.40 0.93 1.90 + 3 H 1 0.84 0.28 0.50 0.06 + 4 H 1 0.84 0.28 0.50 0.06 + 5 H 1 0.84 0.28 0.50 0.06 Mulliken analysis of the alpha density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 3.07 0.55 0.45 0.28 0.36 0.75 0.23 0.34 0.06 0.05 0.00 - 2 F 9 4.62 0.54 0.46 0.57 0.54 1.21 0.46 0.87 0.00 -0.04 0.01 - 3 H 1 0.44 0.14 0.26 0.03 0.01 0.00 - 4 H 1 0.44 0.14 0.26 0.03 0.01 0.00 - 5 H 1 0.44 0.14 0.26 0.03 0.01 0.00 + 1 C 6 3.02 0.55 0.45 0.29 0.39 0.79 0.27 0.29 + 2 F 9 4.72 0.54 0.46 0.57 0.54 1.20 0.46 0.95 + 3 H 1 0.42 0.14 0.25 0.03 + 4 H 1 0.42 0.14 0.25 0.03 + 5 H 1 0.42 0.14 0.25 0.03 Mulliken analysis of the beta density ------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 3.07 0.55 0.45 0.28 0.36 0.75 0.23 0.34 0.06 0.05 0.00 - 2 F 9 4.62 0.54 0.46 0.57 0.54 1.21 0.46 0.87 0.00 -0.04 0.01 - 3 H 1 0.44 0.14 0.26 0.03 0.01 0.00 - 4 H 1 0.44 0.14 0.26 0.03 0.01 0.00 - 5 H 1 0.44 0.14 0.26 0.03 0.01 0.00 + 1 C 6 3.02 0.55 0.45 0.29 0.39 0.79 0.27 0.29 + 2 F 9 4.72 0.54 0.46 0.57 0.54 1.20 0.46 0.95 + 3 H 1 0.42 0.14 0.25 0.03 + 4 H 1 0.42 0.14 0.25 0.03 + 5 H 1 0.42 0.14 0.25 0.03 Mulliken analysis of the spin density ------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 C 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 F 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 3 H 1 0.00 0.00 0.00 0.00 0.00 0.00 - 4 H 1 0.00 0.00 0.00 0.00 0.00 0.00 - 5 H 1 0.00 0.00 0.00 0.00 0.00 0.00 + 1 C 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 2 F 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 3 H 1 0.00 0.00 0.00 0.00 + 4 H 1 0.00 0.00 0.00 0.00 + 5 H 1 0.00 0.00 0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -1000,17 +856,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.882910 0.441455 0.441455 0.000000 + 1 0 0 1 0.991199 0.495600 0.495600 0.000000 - 2 2 0 0 -8.725694 -7.192358 -7.192358 5.659023 + 2 2 0 0 -8.702370 -7.180696 -7.180696 5.659023 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -8.725694 -7.192358 -7.192358 5.659023 + 2 0 2 0 -8.702370 -7.180696 -7.180696 5.659023 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.432077 -23.223973 -23.223973 37.015869 + 2 0 0 2 -9.405474 -23.210671 -23.210671 37.015869 - Parallel integral file used 51 records with 0 large values + Parallel integral file used 5 records with 0 large values ----------------------------------- @@ -1026,22 +882,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------ - scftype = UHF - nalpha = 9 - nbeta = 9 - variables = 1044 - num. vecs = 26 - tolerance = 1.0E-04 - max. iter = 100 + scftype = UHF + nalpha = 9 + nbeta = 9 + variables = 468 + # of vectors = 26 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 260 Integral file = ./prop_uhf_ch3f.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 42 Max. records in file = 33996 + Max. records in memory = 3 Max. records in file = 5712 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.965E+05 #integrals = 2.201E+06 #direct = 0.0% #cached =100.0% + #quartets = 3.714D+04 #integrals = 1.526D+05 #direct = 0.0% #cached =100.0% File balance: exchanges= 0 moved= 0 time= 0.0 @@ -1049,24 +907,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Iterative solution of linear equations - No. of variables 1044 + No. of variables 468 No. of equations 26 Maximum subspace 260 - Convergence 1.0E-04 - Start time 3.5 + Iterations 50 + Convergence 1.0D-04 + Start time 1.1 iter nsub residual time ---- ------ -------- --------- - 1 26 7.09E+01 199.8 - 2 52 7.99E+00 546.0 - 3 78 6.51E-01 742.2 - 4 104 1.60E-01 956.1 - 5 130 1.85E-02 1312.6 - 6 156 1.15E-03 1668.6 - 7 182 8.16E-05 2024.5 + 1 26 7.42D+01 2.1 + 2 52 8.20D+00 3.0 + 3 78 4.90D-01 3.9 + 4 104 4.60D-02 4.8 + 5 130 7.62D-03 5.8 + 6 156 2.57D-04 6.7 + 7 182 1.52D-05 7.7 - Parallel integral file used 51 records with 0 large values + Parallel integral file used 5 records with 0 large values ---------------------------------------------- @@ -1077,47 +936,50 @@ Iterative solution of linear equations ------------------ - scftype = UHF - nalpha = 9 - nbeta = 9 - variables = 1044 - num. vecs = 6 - tolerance = 1.0E-04 - max. iter = 100 + scftype = UHF + nalpha = 9 + nbeta = 9 + variables = 468 + # of vectors = 6 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 60 + + + #quartets = 3.714D+04 #integrals = 1.526D+05 #direct = 0.0% #cached =100.0% Integral file = ./prop_uhf_ch3f.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 42 Max. records in file = 33994 + Max. records in memory = 3 Max. records in file = 5712 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.965E+05 #integrals = 2.201E+06 #direct = 0.0% #cached =100.0% - - File balance: exchanges= 0 moved= 0 time= 0.0 Iterative solution of linear equations - No. of variables 1044 + No. of variables 468 No. of equations 6 Maximum subspace 60 - Convergence 1.0E-04 - Start time 2025.6 + Iterations 50 + Convergence 1.0D-04 + Start time 8.1 iter nsub residual time ---- ------ -------- --------- - 1 6 7.79E+00 2110.9 - 2 12 2.31E+00 2196.3 - 3 18 1.40E-01 2281.8 - 4 24 1.81E-02 2367.2 - 5 30 1.55E-03 2452.5 - 6 36 1.54E-04 2538.0 - 7 42 2.37E-05 2623.8 + 1 6 7.83D+00 8.5 + 2 12 2.39D+00 8.8 + 3 18 2.05D-01 9.2 + 4 24 1.74D-02 9.5 + 5 30 1.52D-03 9.9 + 6 36 1.33D-04 10.2 + 7 42 1.26D-05 10.6 - Parallel integral file used 51 records with 0 large values + Parallel integral file used 5 records with 0 large values ---------------------------------- @@ -1125,99 +987,99 @@ Iterative solution of linear equations ---------------------------------- ------------------------------------------------- - Atom 1: 13-C and Atom 2: 18-F + Atom 1: 13-C and Atom 2: 19-F Respective Nuclear g-factors: 1.404822 & 5.257734 ------------------------------------------------- Fermi Contact (FC) Term (Hz): - -187.5366 0.0000 0.0000 - 0.0000 -187.5366 0.0000 - 0.0000 0.0000 -187.5366 - Isotropic = -187.5366 + -201.3435 0.0000 0.0000 + 0.0000 -201.3435 0.0000 + 0.0000 0.0000 -201.3435 + Isotropic = -201.3435 Spin-Dipole (SD) Term (Hz): - 10.2276 0.0000 0.0000 - 0.0000 10.2276 0.0000 - 0.0000 0.0000 47.7028 - Isotropic = 22.7193 + 10.7645 0.0000 0.0000 + 0.0000 10.7645 0.0000 + 0.0000 0.0000 50.5597 + Isotropic = 24.0295 FC - SD Cross Term (Hz): - -102.3708 0.0000 -0.0003 - 0.0000 -102.3708 -0.0003 - -0.0003 -0.0003 204.7416 + -117.9517 0.0001 0.0003 + 0.0001 -117.9517 0.0003 + 0.0003 0.0003 235.9033 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): - 58.0306 0.0000 0.0000 - 0.0000 58.0306 0.0000 - 0.0000 0.0000 -16.1068 - Isotropic = 33.3181 + 64.7815 0.0000 0.0000 + 0.0000 64.7815 0.0000 + 0.0000 0.0000 -18.0960 + Isotropic = 37.1557 Diamagnetic Spin-Orbit Term (Hz): - -7.3425 0.0000 0.0000 - 0.0000 -7.3425 0.0000 - 0.0000 0.0000 16.0645 - Isotropic = 0.4598 + -7.1063 0.0000 0.0000 + 0.0000 -7.1063 0.0000 + 0.0000 0.0000 16.0729 + Isotropic = 0.6201 Total Spin-Spin Coupling Tensor (Hz): - -228.9917 0.0000 -0.0003 - 0.0000 -228.9917 -0.0003 - -0.0003 -0.0003 64.8655 + -250.8555 0.0001 0.0003 + 0.0001 -250.8555 0.0003 + 0.0003 0.0003 83.0964 - Isotropic Spin-Spin Coupling = -131.0393 Hz + Isotropic Spin-Spin Coupling = -139.5382 Hz ------------------------------------------------- - Atom 2: 18-F and Atom 3: 1-H + Atom 2: 19-F and Atom 3: 1-H Respective Nuclear g-factors: 5.257734 & 5.585689 ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 48.6238 0.0000 0.0000 - 0.0000 48.6238 0.0000 - 0.0000 0.0000 48.6238 - Isotropic = 48.6238 + 54.5638 0.0000 0.0000 + 0.0000 54.5638 0.0000 + 0.0000 0.0000 54.5638 + Isotropic = 54.5638 Spin-Dipole (SD) Term (Hz): - -2.5870 -7.9384 3.1666 - -7.9384 -2.5870 3.1666 - -2.7721 -2.7721 -6.7958 - Isotropic = -3.9900 + -3.0055 -8.6675 3.8997 + -8.6675 -3.0055 3.8997 + -2.9476 -2.9476 -8.7486 + Isotropic = -4.9199 FC - SD Cross Term (Hz): - 23.1641 27.5852 3.7949 - 27.5852 23.1641 3.7949 - 3.7949 3.7949 -46.3282 + 27.6685 27.1203 8.2167 + 27.1203 27.6685 8.2167 + 8.2167 8.2167 -55.3369 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): - 16.6803 8.3285 -2.5370 - 8.3285 16.6803 -2.5370 - 2.1310 2.1310 -0.0251 - Isotropic = 11.1119 + 19.5049 4.4137 -1.4395 + 4.4137 19.5049 -1.4395 + -2.6298 -2.6298 -1.0800 + Isotropic = 12.6433 Diamagnetic Spin-Orbit Term (Hz): - -6.9500 3.2577 11.0918 - 3.2577 -6.9500 11.0918 - 6.8421 6.8421 8.4547 - Isotropic = -1.8151 + -6.5644 3.2192 10.8524 + 3.2192 -6.5644 10.8524 + 6.8275 6.8275 8.5400 + Isotropic = -1.5296 Total Spin-Spin Coupling Tensor (Hz): - 78.9311 31.2331 15.5162 - 31.2331 78.9311 15.5162 - 9.9959 9.9959 3.9294 + 92.1673 26.0857 21.5294 + 26.0857 92.1673 21.5294 + 9.4668 9.4668 -2.0618 - Isotropic Spin-Spin Coupling = 53.9306 Hz + Isotropic Spin-Spin Coupling = 60.7576 Hz - Task times cpu: 2619.0s wall: 2624.1s + Task times cpu: 8.1s wall: 10.6s NWChem Input Module @@ -1232,6 +1094,7 @@ Iterative solution of linear equations itol2e modified to match energy convergence criterion. + NWChem DFT Module ----------------- @@ -1240,8 +1103,6 @@ Iterative solution of linear equations Caching 1-el integrals - itol2e modified to match energy - convergence criterion. General Information ------------------- @@ -1255,11 +1116,11 @@ Iterative solution of linear equations Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 - AO basis - number of functions: 67 - number of shells: 35 - Convergence on energy requested: 1.00E-07 - Convergence on density requested: 1.00E-05 - Convergence on gradient requested: 1.00E-08 + AO basis - number of functions: 35 + number of shells: 23 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 1.00D-06 XC Information -------------- @@ -1269,10 +1130,6 @@ Iterative solution of linear equations Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - WARNING: Sum of nonlocal correlation is 0.81000000000000005 - Sum of components do not equal unity or 0. - WARNING: Sum of nonlocal exchange is 0.91999999999999993 - Sum of components do not equal unity or 0. Grid Information ---------------- @@ -1281,9 +1138,9 @@ Iterative solution of linear equations Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - c 0.70 70 11.0 590 - f 0.50 70 10.0 590 - h 0.35 60 12.0 590 + c 0.70 70 7.0 590 + f 0.50 70 7.0 590 + h 0.35 60 8.0 590 Grid pruning is: on Number of quadrature shells: 320 Spatial weights used: Erf1 @@ -1293,7 +1150,7 @@ Iterative solution of linear equations 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): 1.00E-02 + 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. @@ -1305,568 +1162,411 @@ Iterative solution of linear equations Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00E-11 + 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: 1.00E-08 - Spatial weight screening/radius(au): 2.46E+01 + Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- - Sum of atomic energies: -138.57644570 + Sum of atomic energies: -138.57325452 Non-variational initial energy ------------------------------ - Total energy = -139.239820 - 1-e energy = -264.810328 - 2-e energy = 88.153106 - HOMO = -0.448860 - LUMO = 0.032921 + Total energy = -139.229769 + 1-e energy = -264.952728 + 2-e energy = 88.305556 + HOMO = -0.441641 + LUMO = 0.112239 - Time after variat. SCF: 2619.3 - Time prior to 1st pass: 2619.3 + Time after variat. SCF: 8.2 + Time prior to 1st pass: 8.2 + + #quartets = 3.714D+04 #integrals = 1.527D+05 #direct = 0.0% #cached =100.0% + Integral file = ./prop_uhf_ch3f.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 42 Max. records in file = 33994 + Max. records in memory = 3 Max. records in file = 5712 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.965E+05 #integrals = 2.202E+06 #direct = 0.0% #cached =100.0% - - File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./prop_uhf_ch3f.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 35 Max. recs in file = 181291 + Max. records in memory = 18 Max. recs in file = 30468 - WARNING: error on integrated density = 0.29E-06 - greater than required accuracy of 0.10E-06 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.92 9921550 - Stack Space remaining (MW): 13.11 13106471 + Heap Space remaining (MW): 12.69 12687390 + Stack Space remaining (MW): 13.11 13106731 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -139.7471024043 -1.77E+02 4.59E-03 1.63E-01 2622.9 - 4.59E-03 1.63E-01 - d= 0,ls=0.0,diis 2 -139.7352189777 1.19E-02 2.79E-03 1.78E-01 2625.9 - 2.79E-03 1.78E-01 - d= 0,ls=0.0,diis 3 -139.7877233057 -5.25E-02 5.67E-04 1.94E-02 2629.0 - 5.67E-04 1.94E-02 - d= 0,ls=0.0,diis 4 -139.7924278228 -4.70E-03 1.86E-04 6.42E-04 2631.8 - 1.86E-04 6.42E-04 - d= 0,ls=0.0,diis 5 -139.7926708014 -2.43E-04 4.61E-05 4.24E-05 2634.5 - 4.61E-05 4.24E-05 - d= 0,ls=0.0,diis 6 -139.7926881006 -1.73E-05 1.42E-06 4.08E-08 2637.3 - 1.42E-06 4.08E-08 - d= 0,ls=0.0,diis 7 -139.7926881125 -1.19E-08 3.10E-07 3.60E-09 2640.0 - 3.10E-07 3.60E-09 + d= 0,ls=0.0,diis 1 -139.7045923753 -1.77D+02 8.88D-03 1.26D-01 8.7 + 8.88D-03 1.26D-01 + d= 0,ls=0.0,diis 2 -139.6932275304 1.14D-02 5.08D-03 1.67D-01 9.1 + 5.08D-03 1.67D-01 + d= 0,ls=0.0,diis 3 -139.7494357838 -5.62D-02 7.94D-04 8.54D-03 9.5 + 7.94D-04 8.54D-03 + d= 0,ls=0.0,diis 4 -139.7513770390 -1.94D-03 3.02D-04 3.99D-04 9.9 + 3.02D-04 3.99D-04 + d= 0,ls=0.0,diis 5 -139.7515474182 -1.70D-04 6.14D-05 1.75D-05 10.3 + 6.14D-05 1.75D-05 + d= 0,ls=0.0,diis 6 -139.7515542572 -6.84D-06 2.58D-06 2.13D-08 10.7 + 2.58D-06 2.13D-08 + d= 0,ls=0.0,diis 7 -139.7515542664 -9.25D-09 1.87D-07 4.34D-11 11.0 + 1.87D-07 4.34D-11 - Total DFT energy = -139.792688112509 - One electron energy = -266.515758342169 - Coulomb energy = 106.316907008966 - Exchange-Corr. energy = -17.011239350206 - Nuclear repulsion energy = 37.417402570901 + Total DFT energy = -139.751554266428 + One electron energy = -266.590801375454 + Coulomb energy = 106.458589101494 + Exchange-Corr. energy = -17.036744563368 + Nuclear repulsion energy = 37.417402570901 - Numeric. integr. density = 18.000000121849 + Numeric. integr. density = 18.000000166046 - Total iterative time = 20.7s + Total iterative time = 2.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 2 Occ=1.000000E+00 E=-1.024847E+01 - MO Center= -4.2E-11, -4.3E-11, 6.3E-01, r^2= 2.8E-02 + Vector 1 Occ=1.000000D+00 E=-2.464176D+01 + MO Center= -2.4D-11, -2.4D-11, -7.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.563724 1 C s 2 -0.459470 1 C s + 14 -0.547666 2 F s 15 -0.471996 2 F s - Vector 3 Occ=1.000000E+00 E=-1.198744E+00 - MO Center= -1.6E-09, -2.2E-09, -5.8E-01, r^2= 4.1E-01 + Vector 2 Occ=1.000000D+00 E=-1.024407D+01 + MO Center= -6.5D-12, -6.5D-12, 6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.589774 2 F s 33 -0.454939 2 F s - 25 0.198084 2 F s + 1 -0.562841 1 C s 2 -0.464020 1 C s - Vector 4 Occ=1.000000E+00 E=-7.099954E-01 - MO Center= 4.0E-09, 3.8E-09, 5.2E-01, r^2= 1.3E+00 + Vector 3 Occ=1.000000D+00 E=-1.190497D+00 + MO Center= -1.5D-08, -1.5D-08, -5.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.441461 1 C s 10 0.278696 1 C s - 33 -0.197655 2 F s 29 -0.195770 2 F s - 2 -0.163259 1 C s + 19 -0.574055 2 F s 23 -0.457116 2 F s + 15 0.193907 2 F s - Vector 5 Occ=1.000000E+00 E=-4.969816E-01 - MO Center= 6.1E-08, 5.8E-08, -2.3E-01, r^2= 1.3E+00 + Vector 4 Occ=1.000000D+00 E=-7.086873D-01 + MO Center= 7.9D-09, 7.9D-09, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.361129 2 F pz 36 0.259496 2 F pz - 9 -0.250255 1 C pz 28 0.249909 2 F pz - 5 -0.155676 1 C pz + 6 -0.466242 1 C s 10 -0.313846 1 C s + 23 0.217525 2 F s 19 0.193018 2 F s + 2 0.166818 1 C s - Vector 6 Occ=1.000000E+00 E=-4.913705E-01 - MO Center= 8.2E-02, 8.2E-02, 1.4E-01, r^2= 1.4E+00 + Vector 5 Occ=1.000000D+00 E=-4.879134D-01 + MO Center= 8.9D-02, 8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.194946 2 F py 30 0.194784 2 F px - 8 0.177472 1 C py 7 0.177324 1 C px - 35 0.162926 2 F py 34 0.162790 2 F px - 48 0.152112 3 H s + 8 -0.198140 1 C py 7 -0.198137 1 C px + 21 -0.175379 2 F py 20 -0.175377 2 F px + 25 -0.151187 2 F py 24 -0.151185 2 F px - Vector 7 Occ=1.000000E+00 E=-4.913705E-01 - MO Center= -8.2E-02, -8.2E-02, 1.4E-01, r^2= 1.4E+00 + Vector 6 Occ=1.000000D+00 E=-4.879134D-01 + MO Center= -8.9D-02, -8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.194946 2 F px 31 -0.194784 2 F py - 7 0.177472 1 C px 8 -0.177324 1 C py - 34 0.162926 2 F px 35 -0.162790 2 F py + 7 -0.198140 1 C px 8 0.198137 1 C py + 20 -0.175379 2 F px 21 0.175377 2 F py + 24 -0.151187 2 F px 25 0.151185 2 F py - Vector 8 Occ=1.000000E+00 E=-3.554863E-01 - MO Center= 8.9E-02, 8.9E-02, -5.0E-02, r^2= 1.5E+00 + Vector 7 Occ=1.000000D+00 E=-4.814898D-01 + MO Center= -9.1D-08, -9.1D-08, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.257871 2 F py 30 -0.257781 2 F px - 35 -0.233350 2 F py 34 -0.233268 2 F px - 48 0.198400 3 H s 27 -0.180322 2 F py - 26 -0.180259 2 F px + 22 0.358056 2 F pz 26 0.317885 2 F pz + 9 -0.251757 1 C pz 18 0.250165 2 F pz + 5 -0.157557 1 C pz - Vector 9 Occ=1.000000E+00 E=-3.554863E-01 - MO Center= -8.9E-02, -8.9E-02, -5.0E-02, r^2= 1.5E+00 + Vector 8 Occ=1.000000D+00 E=-3.432647D-01 + MO Center= 8.4D-02, 8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.257871 2 F px 31 -0.257781 2 F py - 34 0.233350 2 F px 35 -0.233268 2 F py - 26 0.180322 2 F px 27 -0.180259 2 F py - 62 0.171837 5 H s 55 -0.171802 4 H s + 25 -0.278078 2 F py 24 -0.278076 2 F px + 21 -0.265853 2 F py 20 -0.265850 2 F px + 28 0.221433 3 H s 17 -0.191686 2 F py + 16 -0.191685 2 F px - Vector 10 Occ=0.000000E+00 E=-7.043451E-03 - MO Center= -6.9E-07, -7.1E-07, 1.4E+00, r^2= 1.1E+01 + Vector 9 Occ=1.000000D+00 E=-3.432647D-01 + MO Center= -8.4D-02, -8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -3.606484 1 C s 53 1.348096 3 H s - 60 1.348093 4 H s 67 1.348093 5 H s - 10 -0.610029 1 C s 49 0.379451 3 H s - 63 0.379450 5 H s 56 0.379450 4 H s - 43 0.285592 2 F s 23 -0.255722 1 C pz + 24 0.278078 2 F px 25 -0.278076 2 F py + 20 0.265853 2 F px 21 -0.265850 2 F py + 34 0.191767 5 H s 31 -0.191766 4 H s + 16 0.191686 2 F px 17 -0.191685 2 F py - Vector 11 Occ=0.000000E+00 E= 2.239975E-02 - MO Center= -2.5E-07, -2.7E-07, 4.8E-01, r^2= 7.5E+00 + Vector 10 Occ=0.000000D+00 E= 4.747306D-02 + MO Center= -2.6D-07, -2.6D-07, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.140512 1 C pz 43 0.901132 2 F s - 13 0.489722 1 C pz 10 -0.350946 1 C s - 33 0.239017 2 F s 46 0.195727 2 F pz - 49 -0.189472 3 H s 63 -0.189470 5 H s - 56 -0.189470 4 H s 29 0.165100 2 F s + 10 1.913432 1 C s 32 -0.923712 4 H s + 35 -0.923712 5 H s 29 -0.923710 3 H s + 13 0.385910 1 C pz 6 0.191503 1 C s - Vector 12 Occ=0.000000E+00 E= 3.228771E-02 - MO Center= 7.1E-01, 7.0E-01, 1.3E+00, r^2= 1.2E+01 + Vector 11 Occ=0.000000D+00 E= 9.454781D-02 + MO Center= 6.3D-07, 6.3D-07, 5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.541266 3 H s 60 1.774664 4 H s - 67 1.766600 5 H s 22 0.660203 1 C py - 21 0.658470 1 C px + 13 -1.122327 1 C pz 23 -0.834988 2 F s + 10 0.579686 1 C s 26 -0.485123 2 F pz + 9 -0.269635 1 C pz 22 -0.217584 2 F pz + 6 0.177960 1 C s 5 -0.166919 1 C pz + 19 -0.161915 2 F s 18 -0.161726 2 F pz - Vector 13 Occ=0.000000E+00 E= 3.228776E-02 - MO Center= -7.1E-01, -7.0E-01, 1.3E+00, r^2= 1.2E+01 + Vector 12 Occ=0.000000D+00 E= 1.052326D-01 + MO Center= -5.1D-01, -5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -3.069155 5 H s 60 3.064499 4 H s - 21 -0.660204 1 C px 22 0.658470 1 C py + 32 1.719377 4 H s 35 -1.719376 5 H s + 12 0.766160 1 C py 11 -0.766159 1 C px + 8 0.180077 1 C py 7 -0.180076 1 C px - Vector 14 Occ=0.000000E+00 E= 9.327734E-02 - MO Center= -4.6E-01, -4.6E-01, 5.9E-01, r^2= 9.5E+00 + Vector 13 Occ=0.000000D+00 E= 1.052326D-01 + MO Center= 5.1D-01, 5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.032218 3 H s 21 2.803399 1 C px - 22 2.793544 1 C py 67 2.523813 5 H s - 60 2.508464 4 H s 49 -1.422280 3 H s - 63 0.713320 5 H s 56 0.708982 4 H s - 44 -0.272432 2 F px 45 -0.271474 2 F py + 29 1.985365 3 H s 35 -0.992683 5 H s + 32 -0.992680 4 H s 11 -0.766158 1 C px + 12 -0.766157 1 C py 7 -0.180077 1 C px + 8 -0.180077 1 C py - Vector 15 Occ=0.000000E+00 E= 9.327748E-02 - MO Center= 4.6E-01, 4.6E-01, 5.9E-01, r^2= 9.5E+00 + Vector 14 Occ=0.000000D+00 E= 3.037571D-01 + MO Center= 1.5D-01, 1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 4.362474 4 H s 67 -4.353612 5 H s - 22 2.803400 1 C py 21 -2.793544 1 C px - 56 1.232991 4 H s 63 -1.230487 5 H s - 45 -0.272433 2 F py 44 0.271475 2 F px - 12 0.251603 1 C py 11 -0.250719 1 C px + 31 1.138306 4 H s 34 -1.138306 5 H s + 12 1.114510 1 C py 11 -1.114510 1 C px + 25 -0.196587 2 F py 24 0.196587 2 F px + 32 -0.191182 4 H s 35 0.191182 5 H s - Vector 16 Occ=0.000000E+00 E= 1.185940E-01 - MO Center= 4.3E-06, 4.3E-06, 1.5E+00, r^2= 1.4E+01 + Vector 15 Occ=0.000000D+00 E= 3.037575D-01 + MO Center= -1.5D-01, -1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 12.337814 1 C s 53 -3.247177 3 H s - 67 -3.247140 5 H s 60 -3.247140 4 H s - 43 -1.565703 2 F s 23 1.090393 1 C pz - 49 -0.721929 3 H s 63 -0.721918 5 H s - 56 -0.721918 4 H s 13 -0.487222 1 C pz + 28 1.314407 3 H s 11 -1.114508 1 C px + 12 -1.114508 1 C py 34 -0.657198 5 H s + 31 -0.657198 4 H s 29 -0.220758 3 H s + 24 0.196586 2 F px 25 0.196586 2 F py - Vector 17 Occ=0.000000E+00 E= 1.637393E-01 - MO Center= 5.0E-07, 4.9E-07, -1.3E-01, r^2= 5.0E+00 + Vector 16 Occ=0.000000D+00 E= 4.233405D-01 + MO Center= 5.5D-07, 5.5D-07, 6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -3.766733 1 C s 13 -1.115575 1 C pz - 63 0.964912 5 H s 56 0.964912 4 H s - 49 0.964907 3 H s 10 -0.768611 1 C s - 43 0.679737 2 F s 53 0.573257 3 H s - 60 0.573236 4 H s 67 0.573236 5 H s + 13 1.192315 1 C pz 9 -0.751492 1 C pz + 10 0.638149 1 C s 28 -0.518504 3 H s + 31 -0.518499 4 H s 34 -0.518499 5 H s + 6 0.509739 1 C s 5 -0.260636 1 C pz + 23 0.250509 2 F s 22 -0.234428 2 F pz - Vector 18 Occ=0.000000E+00 E= 1.737868E-01 - MO Center= 5.8E-01, 5.8E-01, 1.2E+00, r^2= 8.0E+00 + Vector 17 Occ=0.000000D+00 E= 4.734912D-01 + MO Center= -4.3D-06, -4.3D-06, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -4.230029 3 H s 49 2.304951 3 H s - 67 2.115132 5 H s 60 2.114900 4 H s - 63 -1.152535 5 H s 56 -1.152408 4 H s - 21 1.106782 1 C px 22 1.106712 1 C py - 11 -0.982536 1 C px 12 -0.982474 1 C py + 10 1.711058 1 C s 31 -1.119686 4 H s + 34 -1.119686 5 H s 28 -1.119678 3 H s + 9 0.538340 1 C pz 23 -0.482214 2 F s + 13 -0.339587 1 C pz 32 0.272343 4 H s + 35 0.272343 5 H s 29 0.272330 3 H s - Vector 19 Occ=0.000000E+00 E= 1.737868E-01 - MO Center= -5.8E-01, -5.8E-01, 1.2E+00, r^2= 8.0E+00 + Vector 18 Occ=0.000000D+00 E= 5.538401D-01 + MO Center= -1.8D-01, -1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 3.663387 4 H s 67 -3.663253 5 H s - 56 -1.996179 4 H s 63 1.996106 5 H s - 22 1.106786 1 C py 21 -1.106716 1 C px - 12 -0.982536 1 C py 11 0.982474 1 C px - 55 -0.167425 4 H s 62 0.167419 5 H s + 32 -1.673024 4 H s 35 1.673024 5 H s + 12 -1.365684 1 C py 11 1.365684 1 C px + 8 0.739513 1 C py 7 -0.739513 1 C px + 31 0.450054 4 H s 34 -0.450054 5 H s + 4 0.193559 1 C py 3 -0.193559 1 C px - Vector 20 Occ=0.000000E+00 E= 1.903666E-01 - MO Center= 3.6E-07, 3.6E-07, 6.3E-01, r^2= 7.4E+00 + Vector 19 Occ=0.000000D+00 E= 5.538406D-01 + MO Center= 1.8D-01, 1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -6.991474 1 C s 10 -3.018789 1 C s - 63 1.952348 5 H s 56 1.952348 4 H s - 49 1.952347 3 H s 23 -1.457351 1 C pz - 60 1.327990 4 H s 67 1.327990 5 H s - 53 1.327985 3 H s 46 1.059525 2 F pz - - Vector 21 Occ=0.000000E+00 E= 2.667246E-01 - MO Center= 4.8E-02, 4.8E-02, -6.7E-01, r^2= 5.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.447766 5 H s 60 -1.447431 4 H s - 44 -1.298036 2 F px 45 1.297515 2 F py - 21 1.063187 1 C px 22 -1.062761 1 C py - 11 0.510210 1 C px 12 -0.510005 1 C py - 34 0.335591 2 F px 35 -0.335456 2 F py - - Vector 22 Occ=0.000000E+00 E= 2.667248E-01 - MO Center= -4.8E-02, -4.8E-02, -6.7E-01, r^2= 5.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.671540 3 H s 45 -1.298036 2 F py - 44 -1.297515 2 F px 22 1.063188 1 C py - 21 1.062761 1 C px 60 0.836069 4 H s - 67 0.835488 5 H s 12 0.510211 1 C py - 11 0.510006 1 C px 35 0.335591 2 F py - - Vector 23 Occ=0.000000E+00 E= 2.844863E-01 - MO Center= -7.9E-07, -8.0E-07, -6.7E-01, r^2= 6.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -7.772016 1 C s 63 2.398891 5 H s - 56 2.398891 4 H s 49 2.398891 3 H s - 46 -2.342582 2 F pz 53 1.327084 3 H s - 67 1.327051 5 H s 60 1.327051 4 H s - 43 -1.095550 2 F s 13 -1.083283 1 C pz - - Vector 24 Occ=0.000000E+00 E= 3.944800E-01 - MO Center= 5.0E-06, 5.0E-06, -4.3E-01, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -9.385304 1 C s 43 6.787763 2 F s - 10 -3.665117 1 C s 53 1.755562 3 H s - 60 1.755533 4 H s 67 1.755533 5 H s - 46 1.702210 2 F pz 13 1.411994 1 C pz - 33 -1.200745 2 F s 49 1.047247 3 H s - - Vector 25 Occ=0.000000E+00 E= 4.169805E-01 - MO Center= 1.4E-01, 1.4E-01, 5.9E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 1.578119 5 H s 56 -1.577308 4 H s - 21 1.473201 1 C px 22 -1.471890 1 C py - 67 1.339820 5 H s 60 -1.339132 4 H s - 62 -1.316085 5 H s 55 1.315408 4 H s - 11 -0.902999 1 C px 12 0.902196 1 C py - - Vector 26 Occ=0.000000E+00 E= 4.169806E-01 - MO Center= -1.4E-01, -1.4E-01, 5.9E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 1.821778 3 H s 53 1.546676 3 H s - 48 -1.519296 3 H s 22 -1.473203 1 C py - 21 -1.471892 1 C px 56 -0.911607 4 H s - 63 -0.910202 5 H s 12 0.902997 1 C py - 11 0.902194 1 C px 60 -0.773964 4 H s - - Vector 27 Occ=0.000000E+00 E= 5.474922E-01 - MO Center= -1.4E-07, -1.4E-07, 1.3E+00, r^2= 3.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 8.359457 1 C s 43 -3.341546 2 F s - 13 -2.601751 1 C pz 53 -1.693562 3 H s - 60 -1.693561 4 H s 67 -1.693561 5 H s - 46 -1.408288 2 F pz 63 -1.309253 5 H s - 56 -1.309253 4 H s 49 -1.309250 3 H s + 29 1.931844 3 H s 11 -1.365686 1 C px + 12 -1.365686 1 C py 35 -0.965919 5 H s + 32 -0.965918 4 H s 7 0.739513 1 C px + 8 0.739513 1 C py 28 -0.519678 3 H s + 34 0.259835 5 H s 31 0.259835 4 H s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 2 Occ=1.000000E+00 E=-1.024847E+01 - MO Center= -4.2E-11, -4.3E-11, 6.3E-01, r^2= 2.8E-02 + Vector 1 Occ=1.000000D+00 E=-2.464176D+01 + MO Center= -2.4D-11, -2.4D-11, -7.5D-01, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.563724 1 C s 2 -0.459470 1 C s + 14 -0.547666 2 F s 15 -0.471996 2 F s - Vector 3 Occ=1.000000E+00 E=-1.198744E+00 - MO Center= -1.6E-09, -2.2E-09, -5.8E-01, r^2= 4.1E-01 + Vector 2 Occ=1.000000D+00 E=-1.024407D+01 + MO Center= -6.5D-12, -6.5D-12, 6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -0.589774 2 F s 33 -0.454939 2 F s - 25 0.198084 2 F s + 1 0.562841 1 C s 2 0.464020 1 C s - Vector 4 Occ=1.000000E+00 E=-7.099954E-01 - MO Center= 4.0E-09, 3.8E-09, 5.2E-01, r^2= 1.3E+00 + Vector 3 Occ=1.000000D+00 E=-1.190497D+00 + MO Center= -1.5D-08, -1.5D-08, -5.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.441461 1 C s 10 0.278696 1 C s - 33 -0.197655 2 F s 29 -0.195770 2 F s - 2 -0.163259 1 C s + 19 -0.574055 2 F s 23 -0.457116 2 F s + 15 0.193907 2 F s - Vector 5 Occ=1.000000E+00 E=-4.969816E-01 - MO Center= 6.1E-08, 5.8E-08, -2.3E-01, r^2= 1.3E+00 + Vector 4 Occ=1.000000D+00 E=-7.086873D-01 + MO Center= 7.9D-09, 7.9D-09, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.361129 2 F pz 36 -0.259496 2 F pz - 9 0.250255 1 C pz 28 -0.249909 2 F pz - 5 0.155676 1 C pz + 6 0.466242 1 C s 10 0.313846 1 C s + 23 -0.217525 2 F s 19 -0.193018 2 F s + 2 -0.166818 1 C s - Vector 6 Occ=1.000000E+00 E=-4.913705E-01 - MO Center= 8.2E-02, 8.2E-02, 1.4E-01, r^2= 1.4E+00 + Vector 5 Occ=1.000000D+00 E=-4.879134D-01 + MO Center= 8.9D-02, 8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.194946 2 F py 30 -0.194784 2 F px - 8 -0.177472 1 C py 7 -0.177324 1 C px - 35 -0.162926 2 F py 34 -0.162790 2 F px - 48 -0.152112 3 H s + 8 0.198140 1 C py 7 0.198137 1 C px + 21 0.175379 2 F py 20 0.175377 2 F px + 25 0.151187 2 F py 24 0.151185 2 F px - Vector 7 Occ=1.000000E+00 E=-4.913705E-01 - MO Center= -8.2E-02, -8.2E-02, 1.4E-01, r^2= 1.4E+00 + Vector 6 Occ=1.000000D+00 E=-4.879134D-01 + MO Center= -8.9D-02, -8.9D-02, 2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -0.194946 2 F px 31 0.194784 2 F py - 7 -0.177472 1 C px 8 0.177324 1 C py - 34 -0.162926 2 F px 35 0.162790 2 F py + 7 0.198140 1 C px 8 -0.198137 1 C py + 20 0.175379 2 F px 21 -0.175377 2 F py + 24 0.151187 2 F px 25 -0.151185 2 F py - Vector 8 Occ=1.000000E+00 E=-3.554863E-01 - MO Center= 8.9E-02, 8.9E-02, -5.0E-02, r^2= 1.5E+00 + Vector 7 Occ=1.000000D+00 E=-4.814898D-01 + MO Center= -9.1D-08, -9.1D-08, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.257871 2 F py 30 -0.257781 2 F px - 35 -0.233350 2 F py 34 -0.233268 2 F px - 48 0.198400 3 H s 27 -0.180322 2 F py - 26 -0.180259 2 F px + 22 -0.358056 2 F pz 26 -0.317885 2 F pz + 9 0.251757 1 C pz 18 -0.250165 2 F pz + 5 0.157557 1 C pz - Vector 9 Occ=1.000000E+00 E=-3.554863E-01 - MO Center= -8.9E-02, -8.9E-02, -5.0E-02, r^2= 1.5E+00 + Vector 8 Occ=1.000000D+00 E=-3.432647D-01 + MO Center= 8.4D-02, 8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -0.257871 2 F px 31 0.257781 2 F py - 34 -0.233350 2 F px 35 0.233268 2 F py - 26 -0.180322 2 F px 27 0.180259 2 F py - 62 -0.171837 5 H s 55 0.171802 4 H s + 25 0.278078 2 F py 24 0.278076 2 F px + 21 0.265853 2 F py 20 0.265850 2 F px + 28 -0.221433 3 H s 17 0.191686 2 F py + 16 0.191685 2 F px - Vector 10 Occ=0.000000E+00 E=-7.043451E-03 - MO Center= -6.9E-07, -7.1E-07, 1.4E+00, r^2= 1.1E+01 + Vector 9 Occ=1.000000D+00 E=-3.432647D-01 + MO Center= -8.4D-02, -8.4D-02, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 3.606484 1 C s 53 -1.348096 3 H s - 60 -1.348093 4 H s 67 -1.348093 5 H s - 10 0.610029 1 C s 49 -0.379451 3 H s - 63 -0.379450 5 H s 56 -0.379450 4 H s - 43 -0.285592 2 F s 23 0.255722 1 C pz + 24 -0.278078 2 F px 25 0.278076 2 F py + 20 -0.265853 2 F px 21 0.265850 2 F py + 34 -0.191767 5 H s 31 0.191766 4 H s + 16 -0.191686 2 F px 17 0.191685 2 F py - Vector 11 Occ=0.000000E+00 E= 2.239975E-02 - MO Center= -2.5E-07, -2.7E-07, 4.8E-01, r^2= 7.5E+00 + Vector 10 Occ=0.000000D+00 E= 4.747306D-02 + MO Center= -2.6D-07, -2.6D-07, 1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.140512 1 C pz 43 -0.901132 2 F s - 13 -0.489722 1 C pz 10 0.350946 1 C s - 33 -0.239017 2 F s 46 -0.195727 2 F pz - 49 0.189472 3 H s 63 0.189470 5 H s - 56 0.189470 4 H s 29 -0.165100 2 F s + 10 1.913432 1 C s 32 -0.923712 4 H s + 35 -0.923712 5 H s 29 -0.923710 3 H s + 13 0.385910 1 C pz 6 0.191503 1 C s - Vector 12 Occ=0.000000E+00 E= 3.228771E-02 - MO Center= 7.1E-01, 7.0E-01, 1.3E+00, r^2= 1.2E+01 + Vector 11 Occ=0.000000D+00 E= 9.454781D-02 + MO Center= 6.3D-07, 6.3D-07, 5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -3.541266 3 H s 60 1.774665 4 H s - 67 1.766600 5 H s 22 0.660203 1 C py - 21 0.658469 1 C px + 13 -1.122327 1 C pz 23 -0.834988 2 F s + 10 0.579686 1 C s 26 -0.485123 2 F pz + 9 -0.269635 1 C pz 22 -0.217584 2 F pz + 6 0.177960 1 C s 5 -0.166919 1 C pz + 19 -0.161915 2 F s 18 -0.161726 2 F pz - Vector 13 Occ=0.000000E+00 E= 3.228776E-02 - MO Center= -7.1E-01, -7.0E-01, 1.3E+00, r^2= 1.2E+01 + Vector 12 Occ=0.000000D+00 E= 1.052326D-01 + MO Center= -5.1D-01, -5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 -3.069155 5 H s 60 3.064499 4 H s - 21 -0.660204 1 C px 22 0.658470 1 C py + 32 1.719377 4 H s 35 -1.719376 5 H s + 12 0.766160 1 C py 11 -0.766159 1 C px + 8 0.180077 1 C py 7 -0.180076 1 C px - Vector 14 Occ=0.000000E+00 E= 9.327734E-02 - MO Center= -4.6E-01, -4.6E-01, 5.9E-01, r^2= 9.5E+00 + Vector 13 Occ=0.000000D+00 E= 1.052326D-01 + MO Center= 5.1D-01, 5.1D-01, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -5.032218 3 H s 21 2.803399 1 C px - 22 2.793544 1 C py 67 2.523812 5 H s - 60 2.508465 4 H s 49 -1.422280 3 H s - 63 0.713320 5 H s 56 0.708982 4 H s - 44 -0.272432 2 F px 45 -0.271474 2 F py + 29 -1.985365 3 H s 35 0.992683 5 H s + 32 0.992680 4 H s 11 0.766158 1 C px + 12 0.766157 1 C py 7 0.180077 1 C px + 8 0.180077 1 C py - Vector 15 Occ=0.000000E+00 E= 9.327748E-02 - MO Center= 4.6E-01, 4.6E-01, 5.9E-01, r^2= 9.5E+00 + Vector 14 Occ=0.000000D+00 E= 3.037571D-01 + MO Center= 1.5D-01, 1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -4.362474 4 H s 67 4.353613 5 H s - 22 -2.803399 1 C py 21 2.793544 1 C px - 56 -1.232991 4 H s 63 1.230487 5 H s - 45 0.272433 2 F py 44 -0.271475 2 F px - 12 -0.251603 1 C py 11 0.250719 1 C px + 31 -1.138306 4 H s 34 1.138306 5 H s + 12 -1.114510 1 C py 11 1.114510 1 C px + 25 0.196587 2 F py 24 -0.196587 2 F px + 32 0.191182 4 H s 35 -0.191182 5 H s - Vector 16 Occ=0.000000E+00 E= 1.185940E-01 - MO Center= 4.3E-06, 4.3E-06, 1.5E+00, r^2= 1.4E+01 + Vector 15 Occ=0.000000D+00 E= 3.037575D-01 + MO Center= -1.5D-01, -1.5D-01, 6.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 12.337814 1 C s 53 -3.247177 3 H s - 67 -3.247140 5 H s 60 -3.247140 4 H s - 43 -1.565703 2 F s 23 1.090393 1 C pz - 49 -0.721929 3 H s 63 -0.721918 5 H s - 56 -0.721918 4 H s 13 -0.487222 1 C pz + 28 -1.314407 3 H s 11 1.114508 1 C px + 12 1.114508 1 C py 34 0.657198 5 H s + 31 0.657198 4 H s 29 0.220758 3 H s + 24 -0.196586 2 F px 25 -0.196586 2 F py - Vector 17 Occ=0.000000E+00 E= 1.637393E-01 - MO Center= 5.0E-07, 4.9E-07, -1.3E-01, r^2= 5.0E+00 + Vector 16 Occ=0.000000D+00 E= 4.233405D-01 + MO Center= 5.5D-07, 5.5D-07, 6.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -3.766733 1 C s 13 -1.115575 1 C pz - 63 0.964912 5 H s 56 0.964912 4 H s - 49 0.964907 3 H s 10 -0.768611 1 C s - 43 0.679737 2 F s 53 0.573257 3 H s - 60 0.573236 4 H s 67 0.573236 5 H s + 13 -1.192315 1 C pz 9 0.751492 1 C pz + 10 -0.638149 1 C s 28 0.518504 3 H s + 31 0.518499 4 H s 34 0.518499 5 H s + 6 -0.509739 1 C s 5 0.260636 1 C pz + 23 -0.250509 2 F s 22 0.234428 2 F pz - Vector 18 Occ=0.000000E+00 E= 1.737868E-01 - MO Center= 5.8E-01, 5.8E-01, 1.2E+00, r^2= 8.0E+00 + Vector 17 Occ=0.000000D+00 E= 4.734912D-01 + MO Center= -4.3D-06, -4.3D-06, 6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 4.230029 3 H s 49 -2.304951 3 H s - 67 -2.115134 5 H s 60 -2.114898 4 H s - 63 1.152536 5 H s 56 1.152407 4 H s - 21 -1.106783 1 C px 22 -1.106711 1 C py - 11 0.982537 1 C px 12 0.982473 1 C py + 10 -1.711058 1 C s 31 1.119686 4 H s + 34 1.119686 5 H s 28 1.119678 3 H s + 9 -0.538340 1 C pz 23 0.482214 2 F s + 13 0.339587 1 C pz 32 -0.272343 4 H s + 35 -0.272343 5 H s 29 -0.272330 3 H s - Vector 19 Occ=0.000000E+00 E= 1.737868E-01 - MO Center= -5.8E-01, -5.8E-01, 1.2E+00, r^2= 8.0E+00 + Vector 18 Occ=0.000000D+00 E= 5.538401D-01 + MO Center= -1.8D-01, -1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -3.663388 4 H s 67 3.663252 5 H s - 56 1.996180 4 H s 63 -1.996105 5 H s - 22 -1.106787 1 C py 21 1.106716 1 C px - 12 0.982537 1 C py 11 -0.982473 1 C px - 55 0.167425 4 H s 62 -0.167419 5 H s + 32 1.673024 4 H s 35 -1.673024 5 H s + 12 1.365684 1 C py 11 -1.365684 1 C px + 8 -0.739513 1 C py 7 0.739513 1 C px + 31 -0.450054 4 H s 34 0.450054 5 H s + 4 -0.193559 1 C py 3 0.193559 1 C px - Vector 20 Occ=0.000000E+00 E= 1.903666E-01 - MO Center= 3.6E-07, 3.6E-07, 6.3E-01, r^2= 7.4E+00 + Vector 19 Occ=0.000000D+00 E= 5.538406D-01 + MO Center= 1.8D-01, 1.8D-01, 8.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 6.991474 1 C s 10 3.018789 1 C s - 63 -1.952348 5 H s 56 -1.952348 4 H s - 49 -1.952347 3 H s 23 1.457351 1 C pz - 60 -1.327990 4 H s 67 -1.327990 5 H s - 53 -1.327985 3 H s 46 -1.059525 2 F pz - - Vector 21 Occ=0.000000E+00 E= 2.667246E-01 - MO Center= 4.8E-02, 4.8E-02, -6.7E-01, r^2= 5.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 67 1.447766 5 H s 60 -1.447431 4 H s - 44 -1.298036 2 F px 45 1.297515 2 F py - 21 1.063187 1 C px 22 -1.062761 1 C py - 11 0.510210 1 C px 12 -0.510005 1 C py - 34 0.335591 2 F px 35 -0.335456 2 F py - - Vector 22 Occ=0.000000E+00 E= 2.667248E-01 - MO Center= -4.8E-02, -4.8E-02, -6.7E-01, r^2= 5.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 -1.671540 3 H s 45 -1.298036 2 F py - 44 -1.297515 2 F px 22 1.063188 1 C py - 21 1.062761 1 C px 60 0.836069 4 H s - 67 0.835488 5 H s 12 0.510211 1 C py - 11 0.510006 1 C px 35 0.335591 2 F py - - Vector 23 Occ=0.000000E+00 E= 2.844863E-01 - MO Center= -7.9E-07, -8.0E-07, -6.7E-01, r^2= 6.6E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 7.772016 1 C s 63 -2.398891 5 H s - 56 -2.398891 4 H s 49 -2.398891 3 H s - 46 2.342582 2 F pz 53 -1.327084 3 H s - 67 -1.327051 5 H s 60 -1.327051 4 H s - 43 1.095550 2 F s 13 1.083283 1 C pz - - Vector 24 Occ=0.000000E+00 E= 3.944800E-01 - MO Center= 5.0E-06, 5.0E-06, -4.3E-01, r^2= 6.4E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 9.385304 1 C s 43 -6.787763 2 F s - 10 3.665117 1 C s 53 -1.755562 3 H s - 60 -1.755533 4 H s 67 -1.755533 5 H s - 46 -1.702210 2 F pz 13 -1.411994 1 C pz - 33 1.200745 2 F s 49 -1.047247 3 H s - - Vector 25 Occ=0.000000E+00 E= 4.169805E-01 - MO Center= 1.4E-01, 1.4E-01, 5.9E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 63 -1.578119 5 H s 56 1.577308 4 H s - 21 -1.473201 1 C px 22 1.471890 1 C py - 67 -1.339820 5 H s 60 1.339132 4 H s - 62 1.316085 5 H s 55 -1.315408 4 H s - 11 0.902999 1 C px 12 -0.902196 1 C py - - Vector 26 Occ=0.000000E+00 E= 4.169806E-01 - MO Center= -1.4E-01, -1.4E-01, 5.9E-01, r^2= 4.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 -1.821778 3 H s 53 -1.546676 3 H s - 48 1.519296 3 H s 22 1.473203 1 C py - 21 1.471892 1 C px 56 0.911607 4 H s - 63 0.910202 5 H s 12 -0.902997 1 C py - 11 -0.902194 1 C px 60 0.773964 4 H s - - Vector 27 Occ=0.000000E+00 E= 5.474922E-01 - MO Center= -1.4E-07, -1.4E-07, 1.3E+00, r^2= 3.9E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 8.359457 1 C s 43 -3.341546 2 F s - 13 -2.601751 1 C pz 53 -1.693562 3 H s - 60 -1.693561 4 H s 67 -1.693561 5 H s - 46 -1.408288 2 F pz 63 -1.309253 5 H s - 56 -1.309253 4 H s 49 -1.309250 3 H s + 29 -1.931844 3 H s 11 1.365686 1 C px + 12 1.365686 1 C py 35 0.965919 5 H s + 32 0.965918 4 H s 7 -0.739513 1 C px + 8 -0.739513 1 C py 28 0.519678 3 H s + 34 -0.259835 5 H s 31 -0.259835 4 H s alpha - beta orbital overlaps @@ -1888,24 +1588,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 39 40 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 45 46 47 48 49 50 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 61 62 63 64 65 66 67 - beta 61 62 63 64 65 66 67 - overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + alpha 31 32 33 34 35 + beta 31 32 33 34 35 + overlap 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: @@ -1932,17 +1617,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.799668 0.399834 0.399834 0.000000 + 1 0 0 1 0.852700 0.426350 0.426350 0.000000 - 2 2 0 0 -8.887702 -7.273362 -7.273362 5.659023 + 2 2 0 0 -8.785233 -7.222128 -7.222128 5.659023 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -8.887702 -7.273362 -7.273362 5.659023 + 2 0 2 0 -8.785233 -7.222128 -7.222128 5.659023 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -9.547755 -23.281812 -23.281812 37.015869 + 2 0 0 2 -9.357899 -23.186884 -23.186884 37.015869 - Parallel integral file used 51 records with 0 large values + Parallel integral file used 4 records with 0 large values ----------------------------------- @@ -1958,46 +1643,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------ - scftype = UHF - nalpha = 9 - nbeta = 9 - variables = 1044 - num. vecs = 26 - tolerance = 1.0E-04 - max. iter = 100 + scftype = UHF + nalpha = 9 + nbeta = 9 + variables = 468 + # of vectors = 26 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 260 + + + #quartets = 3.714D+04 #integrals = 1.526D+05 #direct = 0.0% #cached =100.0% Integral file = ./prop_uhf_ch3f.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 42 Max. records in file = 33990 + Max. records in memory = 3 Max. records in file = 5710 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.965E+05 #integrals = 2.202E+06 #direct = 0.0% #cached =100.0% - - File balance: exchanges= 0 moved= 0 time= 0.0 Iterative solution of linear equations - No. of variables 1044 + No. of variables 468 No. of equations 26 Maximum subspace 260 - Convergence 1.0E-04 - Start time 2649.4 + Iterations 50 + Convergence 1.0D-04 + Start time 14.9 iter nsub residual time ---- ------ -------- --------- - 1 26 3.39E+01 2909.5 - 2 52 1.87E+00 3170.1 - 3 78 9.25E-02 3430.6 - 4 104 4.28E-03 3691.1 - 5 130 1.08E-04 3953.9 - 6 156 3.30E-06 4380.3 + 1 26 3.49D+01 24.6 + 2 52 1.93D+00 34.3 + 3 78 7.25D-02 44.1 + 4 104 2.73D-03 53.6 + 5 130 3.84D-05 63.3 - Parallel integral file used 51 records with 0 large values + Parallel integral file used 4 records with 0 large values ---------------------------------------------- @@ -2008,45 +1695,47 @@ Iterative solution of linear equations ------------------ - scftype = UHF - nalpha = 9 - nbeta = 9 - variables = 1044 - num. vecs = 6 - tolerance = 1.0E-04 - max. iter = 100 + scftype = UHF + nalpha = 9 + nbeta = 9 + variables = 468 + # of vectors = 6 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 60 + + + #quartets = 3.714D+04 #integrals = 1.526D+05 #direct = 0.0% #cached =100.0% Integral file = ./prop_uhf_ch3f.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 42 Max. records in file = 33990 + Max. records in memory = 3 Max. records in file = 5710 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.965E+05 #integrals = 2.202E+06 #direct = 0.0% #cached =100.0% - - File balance: exchanges= 0 moved= 0 time= 0.0 Iterative solution of linear equations - No. of variables 1044 + No. of variables 468 No. of equations 6 Maximum subspace 60 - Convergence 1.0E-04 - Start time 4384.4 + Iterations 50 + Convergence 1.0D-04 + Start time 64.1 iter nsub residual time ---- ------ -------- --------- - 1 6 1.95E+00 4487.1 - 2 12 1.57E-01 4589.7 - 3 18 5.90E-03 4692.4 - 4 24 1.41E-04 4760.0 - 5 30 3.45E-06 4827.2 + 1 6 2.33D+00 66.7 + 2 12 1.96D-01 69.3 + 3 18 6.16D-03 71.8 + 4 24 9.02D-05 74.4 - Parallel integral file used 51 records with 0 large values + Parallel integral file used 4 records with 0 large values ---------------------------------- @@ -2054,99 +1743,99 @@ Iterative solution of linear equations ---------------------------------- ------------------------------------------------- - Atom 1: 13-C and Atom 2: 18-F + Atom 1: 13-C and Atom 2: 19-F Respective Nuclear g-factors: 1.404822 & 5.257734 ------------------------------------------------- Fermi Contact (FC) Term (Hz): - -281.7529 0.0000 0.0000 - 0.0000 -281.7529 0.0000 - 0.0000 0.0000 -281.7529 - Isotropic = -281.7529 + -298.4323 0.0000 0.0000 + 0.0000 -298.4323 0.0000 + 0.0000 0.0000 -298.4323 + Isotropic = -298.4323 Spin-Dipole (SD) Term (Hz): - 10.2628 0.0000 0.0000 - 0.0000 10.2628 0.0000 - 0.0000 0.0000 45.3538 - Isotropic = 21.9598 + 10.2891 0.0000 0.0000 + 0.0000 10.2891 0.0000 + 0.0000 0.0000 47.7132 + Isotropic = 22.7638 FC - SD Cross Term (Hz): - -68.8182 0.0000 0.0000 - 0.0000 -68.8182 0.0000 - 0.0000 0.0000 137.6365 + -74.2438 -0.0008 -0.0004 + -0.0008 -74.2438 -0.0004 + -0.0004 -0.0004 148.4876 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): - 60.9892 0.0000 0.0000 - 0.0000 60.9892 0.0000 - 0.0000 0.0000 -17.9382 - Isotropic = 34.6800 + 64.1543 0.0000 0.0000 + 0.0000 64.1543 0.0000 + 0.0000 0.0000 -21.8835 + Isotropic = 35.4750 Diamagnetic Spin-Orbit Term (Hz): - -7.3598 0.0000 0.0000 - 0.0000 -7.3598 0.0000 - 0.0000 0.0000 16.0881 - Isotropic = 0.4561 + -7.1399 0.0000 0.0000 + 0.0000 -7.1399 0.0000 + 0.0000 0.0000 16.1075 + Isotropic = 0.6092 Total Spin-Spin Coupling Tensor (Hz): - -286.6790 0.0000 0.0000 - 0.0000 -286.6790 0.0000 - 0.0000 0.0000 -100.6128 + -305.3727 -0.0008 -0.0004 + -0.0008 -305.3727 -0.0004 + -0.0004 -0.0004 -108.0076 - Isotropic Spin-Spin Coupling = -224.6569 Hz + Isotropic Spin-Spin Coupling = -239.5843 Hz ------------------------------------------------- - Atom 2: 18-F and Atom 3: 1-H + Atom 2: 19-F and Atom 3: 1-H Respective Nuclear g-factors: 5.257734 & 5.585689 ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 38.4049 0.0000 0.0000 - 0.0000 38.4049 0.0000 - 0.0000 0.0000 38.4049 - Isotropic = 38.4049 + 41.4857 0.0000 0.0000 + 0.0000 41.4857 0.0000 + 0.0000 0.0000 41.4857 + Isotropic = 41.4857 Spin-Dipole (SD) Term (Hz): - -1.7537 -6.3018 2.3766 - -6.3018 -1.7537 2.3766 - -1.9779 -1.9779 -5.0876 - Isotropic = -2.8650 + -2.1370 -6.4737 2.9443 + -6.4737 -2.1370 2.9443 + -2.3942 -2.3942 -6.6624 + Isotropic = -3.6454 FC - SD Cross Term (Hz): - 16.9398 25.4706 1.1209 - 25.4706 16.9398 1.1209 - 1.1209 1.1209 -33.8795 + 18.3910 25.9199 4.2470 + 25.9199 18.3910 4.2470 + 4.2470 4.2470 -36.7820 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): - 19.2694 7.4776 -2.5586 - 7.4776 19.2694 -2.5586 - 1.5109 1.5109 -0.3792 - Isotropic = 12.7199 + 20.2038 2.4211 -1.0781 + 2.4211 20.2038 -1.0781 + -2.8458 -2.8458 -2.6129 + Isotropic = 12.5982 Diamagnetic Spin-Orbit Term (Hz): - -6.9482 3.2476 11.1031 - 3.2476 -6.9482 11.1031 - 6.8317 6.8317 8.4641 - Isotropic = -1.8108 + -6.6033 3.2210 10.9026 + 3.2210 -6.6033 10.9026 + 6.8286 6.8286 8.5413 + Isotropic = -1.5551 Total Spin-Spin Coupling Tensor (Hz): - 65.9122 29.8941 12.0421 - 29.8941 65.9122 12.0421 - 7.4857 7.4857 7.5227 + 71.3402 25.0883 17.0158 + 25.0883 71.3402 17.0158 + 5.8356 5.8356 3.9697 - Isotropic Spin-Spin Coupling = 46.4490 Hz + Isotropic Spin-Spin Coupling = 48.8834 Hz - Task times cpu: 2186.7s wall: 2203.4s + Task times cpu: 58.8s wall: 63.8s NWChem Input Module @@ -2163,11 +1852,11 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 4852 4852 4.66e+06 2.65e+05 4.46e+06 5933 0 0 -number of processes/call 1.06e+00 1.85e+00 1.03e+00 1.28e+00 0.00e+00 -bytes total: 1.58e+10 3.53e+08 1.55e+10 5.13e+07 0.00e+00 0.00e+00 -bytes remote: 1.05e+10 6.28e+07 1.03e+10 -1.96e+07 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 11385272 bytes +calls: 4929 4929 7.26e+05 6.83e+04 5.46e+05 5393 0 0 +number of processes/call 1.19e+00 1.84e+00 1.26e+00 1.67e+00 0.00e+00 +bytes total: 1.12e+09 4.92e+07 9.31e+08 7.39e+06 0.00e+00 0.00e+00 +bytes remote: 7.48e+08 1.60e+07 6.77e+08 -3.68e+06 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 2029240 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -2177,48 +1866,40 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 26 51 + maximum number of blocks 26 53 current total bytes 0 0 - maximum total bytes 25485024 22771680 - maximum total K-bytes 25486 22772 - maximum total M-bytes 26 23 - - - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - + maximum total bytes 3358488 22512416 + maximum total K-bytes 3359 22513 + maximum total M-bytes 4 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. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Please use the following citation when publishing results - obtained with NWChem: - - T. P. Straatsma, E. Apra, T. L. Windus, E. J. Bylaska, W. de Jong, - S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, A. A. Auer, 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, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - - Total times cpu: 4805.7s wall: 4827.6s + Total times cpu: 67.0s wall: 74.6s