From ee359caa2a2435cb0e3fc3b957c1c7f34c4d0c2c Mon Sep 17 00:00:00 2001 From: edoapra Date: Sat, 23 Nov 2024 09:25:57 -0800 Subject: [PATCH] bsse spodft [ci skip] --- QA/tests/bsse_sodft/bsse_sodft.nw | 127 + QA/tests/bsse_sodft/bsse_sodft.out | 12567 +++++++++++++++++++++++++++ 2 files changed, 12694 insertions(+) create mode 100644 QA/tests/bsse_sodft/bsse_sodft.nw create mode 100644 QA/tests/bsse_sodft/bsse_sodft.out diff --git a/QA/tests/bsse_sodft/bsse_sodft.nw b/QA/tests/bsse_sodft/bsse_sodft.nw new file mode 100644 index 0000000000..3c26a820ec --- /dev/null +++ b/QA/tests/bsse_sodft/bsse_sodft.nw @@ -0,0 +1,127 @@ +start + +geometry + Ra 0.44112072 1.06625414 0.40297364 + O 1.57481988 -0.66570916 -0.89280916 + O 1.50039128 -1.64161292 1.11637279 + O -2.21724142 -2.67822297 0.25046637 + O -1.22301820 -0.68530359 0.52622599 + C 1.19554877 -1.59874464 -0.08580611 + C 0.03135780 -2.44530395 -0.55066596 + H 0.16250172 -3.50248862 -0.32141090 + H -0.05260122 -2.31432742 -1.63550306 + C -1.26910927 -1.93154054 0.12183222 +end + +basis spherical + Ra s + 1.174730E+01 1.388300E-02 -2.387000E-03 0.000000E+00 0.000000E+00 + 7.338780E+00 -1.038390E-01 2.731800E-02 0.000000E+00 0.000000E+00 + 4.585540E+00 2.822150E-01 -8.981400E-02 0.000000E+00 0.000000E+00 + 1.700550E+00 -7.370750E-01 2.774530E-01 0.000000E+00 0.000000E+00 + 4.192610E-01 8.827450E-01 -4.619600E-01 0.000000E+00 0.000000E+00 + 1.985340E-01 4.498920E-01 -3.389120E-01 1.000000E+00 0.000000E+00 + 4.823600E-02 1.151500E-02 7.175600E-01 0.000000E+00 0.000000E+00 + 2.013700E-02 -2.424000E-03 5.147290E-01 0.000000E+00 1.000000E+00 + Ra p + 7.842400E+00 -8.652000E-03 2.053000E-03 0.000000E+00 + 4.887000E+00 4.426400E-02 -1.167300E-02 0.000000E+00 + 1.713100E+00 -2.499090E-01 7.158700E-02 0.000000E+00 + 4.303400E-01 6.353660E-01 -2.082420E-01 0.000000E+00 + 1.838000E-01 4.899730E-01 -2.214380E-01 0.000000E+00 + 4.836300E-02 4.619900E-02 5.170550E-01 0.000000E+00 + 1.938200E-02 -8.439000E-03 6.171140E-01 1.000000E+00 + Ra d + 2.892610E-01 2.749660E-01 0.000000E+00 + 9.429200E-02 5.213390E-01 0.000000E+00 + 3.016700E-02 4.301910E-01 1.000000E+00 + O library cc-pvdz + C library cc-pvdz + H library cc-pvdz + bqRa s + 1.174730E+01 1.388300E-02 -2.387000E-03 0.000000E+00 0.000000E+00 + 7.338780E+00 -1.038390E-01 2.731800E-02 0.000000E+00 0.000000E+00 + 4.585540E+00 2.822150E-01 -8.981400E-02 0.000000E+00 0.000000E+00 + 1.700550E+00 -7.370750E-01 2.774530E-01 0.000000E+00 0.000000E+00 + 4.192610E-01 8.827450E-01 -4.619600E-01 0.000000E+00 0.000000E+00 + 1.985340E-01 4.498920E-01 -3.389120E-01 1.000000E+00 0.000000E+00 + 4.823600E-02 1.151500E-02 7.175600E-01 0.000000E+00 0.000000E+00 + 2.013700E-02 -2.424000E-03 5.147290E-01 0.000000E+00 1.000000E+00 + bqRa p + 7.842400E+00 -8.652000E-03 2.053000E-03 0.000000E+00 + 4.887000E+00 4.426400E-02 -1.167300E-02 0.000000E+00 + 1.713100E+00 -2.499090E-01 7.158700E-02 0.000000E+00 + 4.303400E-01 6.353660E-01 -2.082420E-01 0.000000E+00 + 1.838000E-01 4.899730E-01 -2.214380E-01 0.000000E+00 + 4.836300E-02 4.619900E-02 5.170550E-01 0.000000E+00 + 1.938200E-02 -8.439000E-03 6.171140E-01 1.000000E+00 + bqRa d + 2.892610E-01 2.749660E-01 0.000000E+00 + 9.429200E-02 5.213390E-01 0.000000E+00 + 3.016700E-02 4.301910E-01 1.000000E+00 + bqO library O cc-pvdz + bqC library C cc-pvdz + bqH library H cc-pvdz +end + + +dft + direct +end + +bsse + mon ra 1 + charge 2 + mon malonate 2 3 4 5 6 7 8 9 10 + charge -2 +end +ecp +Ra nelec 78 +Ra ul +2 1.00000000 0.000000000 +Ra S +2 4.050730190 84.553966136 +2 2.183125393 6.570871174 +Ra P +2 4.912257494 52.355105424 +2 5.028625662 104.705297690 +2 2.274507705 8.945169440 +2 1.776652685 18.106864155 +Ra D +2 1.863529799 5.300115757 +2 1.603971106 7.970570122 +2 0.690407250 1.680466360 +2 0.732716750 2.824510060 +Ra F +2 8.103105878 6.519691354 +2 7.869446766 9.510581379 +2 1.394055589 -2.922060062 +2 1.337145152 -3.657363669 +Ra G +2 1.857939793 -5.335911193 +2 1.821609586 -6.450124889 +end +#task dft energy + +so +Ra P +2 4.912257494 -104.710210847 +2 5.028625662 104.705297690 +2 2.274507705 -17.890338879 +2 1.776652685 18.106864155 +Ra D +2 1.863529799 -5.300115757 +2 1.603971106 5.313713415 +2 0.690407250 -1.680466360 +2 0.732716750 1.883006707 +Ra F +2 8.103105878 -4.346460903 +2 7.869446766 4.755290690 +2 1.394055589 1.948040042 +2 1.337145152 -1.828681835 +Ra G +2 1.857939793 2.667955597 +2 1.821609586 -2.580049956 +end + +task sodft energy diff --git a/QA/tests/bsse_sodft/bsse_sodft.out b/QA/tests/bsse_sodft/bsse_sodft.out new file mode 100644 index 0000000000..0ac5fc313f --- /dev/null +++ b/QA/tests/bsse_sodft/bsse_sodft.out @@ -0,0 +1,12567 @@ + argument 1 = /data/edo/nwchem/nwchem-compilers-august-2024//QA/tests/bsse_sodft/bsse_sodft.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = mica + program = /data/edo/nwchem/nwchem-compilers-august-2024//bin/LINUX64/nwchem + date = Fri Nov 22 17:06:36 2024 + + compiled = Fri_Nov_22_17:05:54_2024 + source = /data/edo/nwchem/nwchem-compilers-august-2024/ + nwchem branch = 7.2.3 + nwchem revision = 46732c334d + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchem-compilers-august-2024//QA/tests/bsse_sodft/bsse_sodft.nw + prefix = bsse_sodft. + data base = ./bsse_sodft.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C1 symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0. + no constraints, skipping 0. + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Ra 88.0000 -0.16784725 1.02888491 0.00452979 + 2 O 8.0000 1.66410962 -0.33891710 -0.85400117 + 3 O 8.0000 1.53742781 -1.09654898 1.24473310 + 4 O 8.0000 -1.45017200 -3.38320386 0.02383014 + 5 O 8.0000 -1.19508051 -1.15688209 0.14495213 + 6 C 6.0000 1.45637104 -1.26720156 0.01823065 + 7 C 6.0000 0.71874087 -2.49096585 -0.47815695 + 8 H 1.0000 1.12997559 -3.41903019 -0.08195167 + 9 H 1.0000 0.79503345 -2.49484899 -1.57142721 + 10 C 6.0000 -0.77590036 -2.37909541 -0.07696644 + + Atomic Mass + ----------- + + Ra 226.025400 + O 15.994910 + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 1071.0884718698 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000000 0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 2.44214 + 2 Stretch 1 3 2.99392 + 3 Stretch 1 5 2.41919 + 4 Stretch 1 6 2.81252 + 5 Stretch 1 10 3.46276 + 6 Stretch 2 6 1.29060 + 7 Stretch 3 6 1.24097 + 8 Stretch 4 10 1.21369 + 9 Stretch 5 10 1.31102 + 10 Stretch 6 7 1.51265 + 11 Stretch 7 8 1.08968 + 12 Stretch 7 9 1.09594 + 13 Stretch 7 10 1.55159 + 14 Bend 1 2 6 92.55136 + 15 Bend 1 3 6 69.57438 + 16 Bend 1 5 10 134.16430 + 17 Bend 1 6 2 60.16329 + 18 Bend 1 6 3 86.00152 + 19 Bend 1 6 7 112.16404 + 20 Bend 1 10 4 155.48229 + 21 Bend 1 10 5 30.07679 + 22 Bend 1 10 7 84.71513 + 23 Bend 2 1 3 47.21450 + 24 Bend 2 1 5 80.38011 + 25 Bend 2 1 6 27.28535 + 26 Bend 2 1 10 64.67362 + 27 Bend 2 6 3 123.95429 + 28 Bend 2 6 7 116.01539 + 29 Bend 3 1 5 64.93738 + 30 Bend 3 1 6 24.42410 + 31 Bend 3 1 10 53.91953 + 32 Bend 3 6 7 117.86813 + 33 Bend 4 10 5 125.42180 + 34 Bend 4 10 7 119.80109 + 35 Bend 5 1 6 60.48343 + 36 Bend 5 1 10 15.75891 + 37 Bend 5 10 7 114.77065 + 38 Bend 6 1 10 45.41687 + 39 Bend 6 7 8 112.68622 + 40 Bend 6 7 9 107.23431 + 41 Bend 6 7 10 109.06029 + 42 Bend 8 7 9 109.47679 + 43 Bend 8 7 10 109.32540 + 44 Bend 9 7 10 108.98094 + 45 Torsion 1 2 6 3 -61.11106 + 46 Torsion 1 2 6 7 101.77155 + 47 Torsion 1 3 6 2 49.58362 + 48 Torsion 1 3 6 7 -113.00632 + 49 Torsion 1 5 10 4 -178.62263 + 50 Torsion 1 5 10 7 2.30931 + 51 Torsion 1 6 7 8 -154.23514 + 52 Torsion 1 6 7 9 85.23092 + 53 Torsion 1 6 7 10 -32.63961 + 54 Torsion 1 10 7 6 24.04382 + 55 Torsion 1 10 7 8 147.65725 + 56 Torsion 1 10 7 9 -92.72092 + 57 Torsion 2 1 3 6 -27.04926 + 58 Torsion 2 1 5 10 4.50391 + 59 Torsion 2 1 6 3 133.27827 + 60 Torsion 2 1 6 7 -108.20005 + 61 Torsion 2 1 10 4 -172.38071 + 62 Torsion 2 1 10 5 -175.08627 + 63 Torsion 2 1 10 7 7.01942 + 64 Torsion 2 6 1 3 -133.27827 + 65 Torsion 2 6 1 5 132.74132 + 66 Torsion 2 6 1 10 126.90614 + 67 Torsion 2 6 7 8 139.27926 + 68 Torsion 2 6 7 9 18.74532 + 69 Torsion 2 6 7 10 -99.12521 + 70 Torsion 3 1 2 6 24.21619 + 71 Torsion 3 1 5 10 -42.55150 + 72 Torsion 3 1 6 7 118.52168 + 73 Torsion 3 1 10 4 133.42044 + 74 Torsion 3 1 10 5 130.71488 + 75 Torsion 3 1 10 7 -47.17943 + 76 Torsion 3 6 1 5 -93.98040 + 77 Torsion 3 6 1 10 -99.81559 + 78 Torsion 3 6 7 8 -56.75255 + 79 Torsion 3 6 7 9 -177.28649 + 80 Torsion 3 6 7 10 64.84298 + 81 Torsion 4 10 1 5 2.70556 + 82 Torsion 4 10 1 6 163.69418 + 83 Torsion 4 10 7 6 -156.24305 + 84 Torsion 4 10 7 8 -32.62962 + 85 Torsion 4 10 7 9 86.99221 + 86 Torsion 5 1 2 6 -40.40767 + 87 Torsion 5 1 3 6 73.40489 + 88 Torsion 5 1 6 7 24.54127 + 89 Torsion 5 1 10 7 -177.89431 + 90 Torsion 5 10 1 6 160.98862 + 91 Torsion 5 10 7 6 22.88178 + 92 Torsion 5 10 7 8 146.49520 + 93 Torsion 5 10 7 9 -93.88297 + 94 Torsion 6 1 5 10 -15.46309 + 95 Torsion 6 1 10 7 -16.90569 + 96 Torsion 6 2 1 10 -39.05565 + 97 Torsion 6 3 1 10 60.26951 + 98 Torsion 7 6 1 10 18.70609 + + + XYZ format geometry + ------------------- + 10 + geometry + Ra -0.16784725 1.02888491 0.00452979 + O 1.66410962 -0.33891710 -0.85400117 + O 1.53742781 -1.09654898 1.24473310 + O -1.45017200 -3.38320386 0.02383014 + O -1.19508051 -1.15688209 0.14495213 + C 1.45637104 -1.26720156 0.01823065 + C 0.71874087 -2.49096585 -0.47815695 + H 1.12997559 -3.41903019 -0.08195167 + H 0.79503345 -2.49484899 -1.57142721 + C -0.77590036 -2.37909541 -0.07696644 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 O | 1 Ra | 4.61497 | 2.44214 + 3 O | 1 Ra | 5.65768 | 2.99392 + 5 O | 1 Ra | 4.57162 | 2.41919 + 6 C | 1 Ra | 5.31490 | 2.81252 + 6 C | 2 O | 2.43889 | 1.29060 + 6 C | 3 O | 2.34509 | 1.24097 + 7 C | 6 C | 2.85849 | 1.51265 + 8 H | 7 C | 2.05919 | 1.08968 + 9 H | 7 C | 2.07102 | 1.09594 + 10 C | 4 O | 2.29354 | 1.21369 + 10 C | 5 O | 2.47746 | 1.31102 + 10 C | 7 C | 2.93207 | 1.55159 + ------------------------------------------------------------------------------ + number of included internuclear distances: 12 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 O | 1 Ra | 3 O | 47.21 + 2 O | 1 Ra | 5 O | 80.38 + 1 Ra | 2 O | 6 C | 92.55 + 3 O | 1 Ra | 5 O | 64.94 + 1 Ra | 6 C | 3 O | 86.00 + 5 O | 1 Ra | 6 C | 60.48 + 1 Ra | 2 O | 6 C | 92.55 + 3 O | 6 C | 1 Ra | 86.00 + 1 Ra | 5 O | 10 C | 134.16 + 6 C | 2 O | 1 Ra | 92.55 + 1 Ra | 6 C | 3 O | 86.00 + 1 Ra | 6 C | 7 C | 112.16 + 2 O | 6 C | 3 O | 123.95 + 2 O | 6 C | 7 C | 116.02 + 3 O | 6 C | 7 C | 117.87 + 6 C | 7 C | 8 H | 112.69 + 6 C | 7 C | 9 H | 107.23 + 6 C | 7 C | 10 C | 109.06 + 8 H | 7 C | 9 H | 109.48 + 8 H | 7 C | 10 C | 109.33 + 9 H | 7 C | 10 C | 108.98 + 4 O | 10 C | 5 O | 125.42 + 4 O | 10 C | 7 C | 119.80 + 5 O | 10 C | 7 C | 114.77 + ------------------------------------------------------------------------------ + number of included internuclear angles: 24 + ============================================================================== + + + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 18: 1.174730E+01 1.388300E-02 -2.387000E-03 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 18: 1.174730E+01 1.388300E-02 -2.387000E-03 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 19: 7.338780E+00 -1.038390E-01 2.731800E-02 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 19: 7.338780E+00 -1.038390E-01 2.731800E-02 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 20: 4.585540E+00 2.822150E-01 -8.981400E-02 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 20: 4.585540E+00 2.822150E-01 -8.981400E-02 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 21: 1.700550E+00 -7.370750E-01 2.774530E-01 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 21: 1.700550E+00 -7.370750E-01 2.774530E-01 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 22: 4.192610E-01 8.827450E-01 -4.619600E-01 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 22: 4.192610E-01 8.827450E-01 -4.619600E-01 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 23: 1.985340E-01 4.498920E-01 -3.389120E-01 1.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 24: 4.823600E-02 1.151500E-02 7.175600E-01 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 24: 4.823600E-02 1.151500E-02 7.175600E-01 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 25: 2.013700E-02 -2.424000E-03 5.147290E-01 0.000000E+00 1.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 1 standard basis set name: "user specified" + input line that generated warning: + 27: 7.842400E+00 -8.652000E-03 2.053000E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 1 standard basis set name: "user specified" + input line that generated warning: + 28: 4.887000E+00 4.426400E-02 -1.167300E-02 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 1 standard basis set name: "user specified" + input line that generated warning: + 29: 1.713100E+00 -2.499090E-01 7.158700E-02 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 1 standard basis set name: "user specified" + input line that generated warning: + 30: 4.303400E-01 6.353660E-01 -2.082420E-01 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 1 standard basis set name: "user specified" + input line that generated warning: + 31: 1.838000E-01 4.899730E-01 -2.214380E-01 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 1 standard basis set name: "user specified" + input line that generated warning: + 32: 4.836300E-02 4.619900E-02 5.170550E-01 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 2 standard basis set name: "user specified" + input line that generated warning: + 35: 2.892610E-01 2.749660E-01 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value: 2 standard basis set name: "user specified" + input line that generated warning: + 36: 9.429200E-02 5.213390E-01 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 42: 1.174730E+01 1.388300E-02 -2.387000E-03 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 42: 1.174730E+01 1.388300E-02 -2.387000E-03 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 43: 7.338780E+00 -1.038390E-01 2.731800E-02 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 43: 7.338780E+00 -1.038390E-01 2.731800E-02 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 44: 4.585540E+00 2.822150E-01 -8.981400E-02 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 44: 4.585540E+00 2.822150E-01 -8.981400E-02 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 45: 1.700550E+00 -7.370750E-01 2.774530E-01 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 45: 1.700550E+00 -7.370750E-01 2.774530E-01 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 46: 4.192610E-01 8.827450E-01 -4.619600E-01 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 46: 4.192610E-01 8.827450E-01 -4.619600E-01 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 47: 1.985340E-01 4.498920E-01 -3.389120E-01 1.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 48: 4.823600E-02 1.151500E-02 7.175600E-01 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 48: 4.823600E-02 1.151500E-02 7.175600E-01 0.000000E+00 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 0 standard basis set name: "user specified" + input line that generated warning: + 49: 2.013700E-02 -2.424000E-03 5.147290E-01 0.000000E+00 1.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 1 standard basis set name: "user specified" + input line that generated warning: + 51: 7.842400E+00 -8.652000E-03 2.053000E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 1 standard basis set name: "user specified" + input line that generated warning: + 52: 4.887000E+00 4.426400E-02 -1.167300E-02 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 1 standard basis set name: "user specified" + input line that generated warning: + 53: 1.713100E+00 -2.499090E-01 7.158700E-02 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 1 standard basis set name: "user specified" + input line that generated warning: + 54: 4.303400E-01 6.353660E-01 -2.082420E-01 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 1 standard basis set name: "user specified" + input line that generated warning: + 55: 1.838000E-01 4.899730E-01 -2.214380E-01 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 1 standard basis set name: "user specified" + input line that generated warning: + 56: 4.836300E-02 4.619900E-02 5.170550E-01 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 2 standard basis set name: "user specified" + input line that generated warning: + 59: 2.892610E-01 2.749660E-01 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " bqRa" + angular momentum value: 2 standard basis set name: "user specified" + input line that generated warning: + 60: 9.429200E-02 5.213390E-01 0.000000E+00 + + Basis "ao basis" -> "" (spherical) + ----- + Ra (Radium) + ----------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.17473000E+01 0.013883 + 1 S 7.33878000E+00 -0.103839 + 1 S 4.58554000E+00 0.282215 + 1 S 1.70055000E+00 -0.737075 + 1 S 4.19261000E-01 0.882745 + 1 S 1.98534000E-01 0.449892 + 1 S 4.82360000E-02 0.011515 + 1 S 2.01370000E-02 -0.002424 + + 2 S 1.17473000E+01 -0.002387 + 2 S 7.33878000E+00 0.027318 + 2 S 4.58554000E+00 -0.089814 + 2 S 1.70055000E+00 0.277453 + 2 S 4.19261000E-01 -0.461960 + 2 S 1.98534000E-01 -0.338912 + 2 S 4.82360000E-02 0.717560 + 2 S 2.01370000E-02 0.514729 + + 3 S 1.98534000E-01 1.000000 + + 4 S 2.01370000E-02 1.000000 + + 5 P 7.84240000E+00 -0.008652 + 5 P 4.88700000E+00 0.044264 + 5 P 1.71310000E+00 -0.249909 + 5 P 4.30340000E-01 0.635366 + 5 P 1.83800000E-01 0.489973 + 5 P 4.83630000E-02 0.046199 + 5 P 1.93820000E-02 -0.008439 + + 6 P 7.84240000E+00 0.002053 + 6 P 4.88700000E+00 -0.011673 + 6 P 1.71310000E+00 0.071587 + 6 P 4.30340000E-01 -0.208242 + 6 P 1.83800000E-01 -0.221438 + 6 P 4.83630000E-02 0.517055 + 6 P 1.93820000E-02 0.617114 + + 7 P 1.93820000E-02 1.000000 + + 8 D 2.89261000E-01 0.274966 + 8 D 9.42920000E-02 0.521339 + 8 D 3.01670000E-02 0.430191 + + 9 D 3.01670000E-02 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.17200000E+04 0.000710 + 1 S 1.75900000E+03 0.005470 + 1 S 4.00800000E+02 0.027837 + 1 S 1.13700000E+02 0.104800 + 1 S 3.70300000E+01 0.283062 + 1 S 1.32700000E+01 0.448719 + 1 S 5.02500000E+00 0.270952 + 1 S 1.01300000E+00 0.015458 + + 2 S 1.17200000E+04 -0.000160 + 2 S 1.75900000E+03 -0.001263 + 2 S 4.00800000E+02 -0.006267 + 2 S 1.13700000E+02 -0.025716 + 2 S 3.70300000E+01 -0.070924 + 2 S 1.32700000E+01 -0.165411 + 2 S 5.02500000E+00 -0.116955 + 2 S 1.01300000E+00 0.557368 + + 3 S 3.02300000E-01 1.000000 + + 4 P 1.77000000E+01 0.043018 + 4 P 3.85400000E+00 0.228913 + 4 P 1.04600000E+00 0.508728 + + 5 P 2.75300000E-01 1.000000 + + 6 D 1.18500000E+00 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 P 9.43900000E+00 0.038109 + 4 P 2.00200000E+00 0.209480 + 4 P 5.45600000E-01 0.508557 + + 5 P 1.51700000E-01 1.000000 + + 6 D 5.50000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 P 7.27000000E-01 1.000000 + + bqRa + ---- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.17473000E+01 0.013883 + 1 S 7.33878000E+00 -0.103839 + 1 S 4.58554000E+00 0.282215 + 1 S 1.70055000E+00 -0.737075 + 1 S 4.19261000E-01 0.882745 + 1 S 1.98534000E-01 0.449892 + 1 S 4.82360000E-02 0.011515 + 1 S 2.01370000E-02 -0.002424 + + 2 S 1.17473000E+01 -0.002387 + 2 S 7.33878000E+00 0.027318 + 2 S 4.58554000E+00 -0.089814 + 2 S 1.70055000E+00 0.277453 + 2 S 4.19261000E-01 -0.461960 + 2 S 1.98534000E-01 -0.338912 + 2 S 4.82360000E-02 0.717560 + 2 S 2.01370000E-02 0.514729 + + 3 S 1.98534000E-01 1.000000 + + 4 S 2.01370000E-02 1.000000 + + 5 P 7.84240000E+00 -0.008652 + 5 P 4.88700000E+00 0.044264 + 5 P 1.71310000E+00 -0.249909 + 5 P 4.30340000E-01 0.635366 + 5 P 1.83800000E-01 0.489973 + 5 P 4.83630000E-02 0.046199 + 5 P 1.93820000E-02 -0.008439 + + 6 P 7.84240000E+00 0.002053 + 6 P 4.88700000E+00 -0.011673 + 6 P 1.71310000E+00 0.071587 + 6 P 4.30340000E-01 -0.208242 + 6 P 1.83800000E-01 -0.221438 + 6 P 4.83630000E-02 0.517055 + 6 P 1.93820000E-02 0.617114 + + 7 P 1.93820000E-02 1.000000 + + 8 D 2.89261000E-01 0.274966 + 8 D 9.42920000E-02 0.521339 + 8 D 3.01670000E-02 0.430191 + + 9 D 3.01670000E-02 1.000000 + + bqO + --- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.17200000E+04 0.000710 + 1 S 1.75900000E+03 0.005470 + 1 S 4.00800000E+02 0.027837 + 1 S 1.13700000E+02 0.104800 + 1 S 3.70300000E+01 0.283062 + 1 S 1.32700000E+01 0.448719 + 1 S 5.02500000E+00 0.270952 + 1 S 1.01300000E+00 0.015458 + + 2 S 1.17200000E+04 -0.000160 + 2 S 1.75900000E+03 -0.001263 + 2 S 4.00800000E+02 -0.006267 + 2 S 1.13700000E+02 -0.025716 + 2 S 3.70300000E+01 -0.070924 + 2 S 1.32700000E+01 -0.165411 + 2 S 5.02500000E+00 -0.116955 + 2 S 1.01300000E+00 0.557368 + + 3 S 3.02300000E-01 1.000000 + + 4 P 1.77000000E+01 0.043018 + 4 P 3.85400000E+00 0.228913 + 4 P 1.04600000E+00 0.508728 + + 5 P 2.75300000E-01 1.000000 + + 6 D 1.18500000E+00 1.000000 + + bqC + --- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 P 9.43900000E+00 0.038109 + 4 P 2.00200000E+00 0.209480 + 4 P 5.45600000E-01 0.508557 + + 5 P 1.51700000E-01 1.000000 + + 6 D 5.50000000E-01 1.000000 + + bqH + --- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 P 7.27000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ra user specified 9 23 4s3p2d + O cc-pvdz 6 14 3s2p1d + C cc-pvdz 6 14 3s2p1d + H cc-pvdz 3 5 2s1p + bqRa user specified 9 23 4s3p2d + bqO cc-pvdz 6 14 3s2p1d + bqC cc-pvdz 6 14 3s2p1d + bqH cc-pvdz 3 5 2s1p + + + + + Input BSSE Module - Counter Poise Approach + -------------------------------------------- + + + supermolecule geometry name = geometry + number of monomers = 2 + total multiplicity = 1 to 1 + total charge = 0 + + atoms for each monomer + + monomer ra : 1 + monomer malonate : 2 3 4 5 6 7 8 9 10 + + **** WARNING Zero Coefficient **** on atom " Ra" + angular momentum value:-1 standard basis set name: "user specified" + input line that generated warning: + 81: 2 1.00000000 0.000000000 + + Local ECP potential is zero and ignored + + ECP "ecp basis" -> "" (cartesian) + ----- + Ra (Radium) Replaces 78 electrons + ------------------------------------ + Channel R-exponent Exponent Coefficients + ------------ --------------------------------------------------------- + 1 U-s Both 2.00 4.050730 84.553966 + 1 U-s Both 2.00 2.183125 6.570871 + + 2 U-p Both 2.00 4.912257 52.355105 + 2 U-p Both 2.00 5.028626 104.705298 + 2 U-p Both 2.00 2.274508 8.945169 + 2 U-p Both 2.00 1.776653 18.106864 + + 3 U-d Both 2.00 1.863530 5.300116 + 3 U-d Both 2.00 1.603971 7.970570 + 3 U-d Both 2.00 0.690407 1.680466 + 3 U-d Both 2.00 0.732717 2.824510 + + 4 U-f Both 2.00 8.103106 6.519691 + 4 U-f Both 2.00 7.869447 9.510581 + 4 U-f Both 2.00 1.394056 -2.922060 + 4 U-f Both 2.00 1.337145 -3.657364 + + 5 U-g Both 2.00 1.857940 -5.335911 + 5 U-g Both 2.00 1.821610 -6.450125 + + SO Potential "so potential" -> "" + ----- + Ra (Radium) + ----------- + R-exponent Exponent Coefficients + ------------ ------------------------------------------------------------ + 1 U-p 2.00 4.912257 -104.710211 + 1 U-p 2.00 5.028626 104.705298 + 1 U-p 2.00 2.274508 -17.890339 + 1 U-p 2.00 1.776653 18.106864 + + 2 U-d 2.00 1.863530 -5.300116 + 2 U-d 2.00 1.603971 5.313713 + 2 U-d 2.00 0.690407 -1.680466 + 2 U-d 2.00 0.732717 1.883007 + + 3 U-f 2.00 8.103106 -4.346461 + 3 U-f 2.00 7.869447 4.755291 + 3 U-f 2.00 1.394056 1.948040 + 3 U-f 2.00 1.337145 -1.828682 + + 4 U-g 2.00 1.857940 2.667956 + 4 U-g 2.00 1.821610 -2.580050 + + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ra user specified 9 23 4s3p2d + O cc-pvdz 6 14 3s2p1d + C cc-pvdz 6 14 3s2p1d + H cc-pvdz 3 5 2s1p + bqRa user specified 9 23 4s3p2d + bqO cc-pvdz 6 14 3s2p1d + bqC cc-pvdz 6 14 3s2p1d + bqH cc-pvdz 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 10 + No. of electrons : 62 + Alpha electrons : 31 + Beta electrons : 31 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 131 + number of shells: 57 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Ra 2.15 123 12.0 590 + O 0.60 49 13.0 434 + C 0.70 49 13.0 434 + H 0.35 45 15.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -440.48074708 + + Non-variational initial energy + ------------------------------ + + Total energy = -440.423418 + 1-e energy = -1342.570412 + 2-e energy = 531.413390 + HOMO = -0.354529 + LUMO = -0.114348 + + Time prior to 1st pass: 2.2 + + Grid_pts file = ./bsse_sodft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 60 Max. recs in file = 8496433 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.41 25414686 + Stack Space remaining (MW): 26.07 26073260 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -437.4991560796 -8.08D+02 4.20D-02 1.70D+00 9.1 + 4.20D-02 1.70D+00 + d= 0,ls=0.0,diis 2 -433.3507684320 4.15D+00 3.93D-02 1.55D+01 15.9 + 3.93D-02 1.55D+01 + d= 0,ls=0.0,diis 3 -437.6227660455 -4.27D+00 5.59D-03 1.03D+00 22.7 + 5.59D-03 1.03D+00 + d= 0,ls=0.0,diis 4 -437.8283925540 -2.06D-01 5.89D-03 2.28D-01 29.4 + 5.89D-03 2.28D-01 + d= 0,ls=0.0,diis 5 -437.8201079314 8.28D-03 3.47D-03 2.48D-01 36.2 + 3.47D-03 2.48D-01 + d= 0,ls=0.0,diis 6 -437.8726179716 -5.25D-02 5.95D-04 6.21D-03 42.9 + 5.95D-04 6.21D-03 + d= 0,ls=0.0,diis 7 -437.8736440475 -1.03D-03 2.07D-04 1.26D-03 49.6 + 2.07D-04 1.26D-03 + d= 0,ls=0.0,diis 8 -437.8738870902 -2.43D-04 8.12D-05 9.36D-05 56.3 + 8.12D-05 9.36D-05 + d= 0,ls=0.0,diis 9 -437.8738951664 -8.08D-06 3.81D-05 7.28D-05 63.1 + 3.81D-05 7.28D-05 + d= 0,ls=0.0,diis 10 -437.8739092550 -1.41D-05 1.10D-05 3.43D-06 69.8 + 1.10D-05 3.43D-06 + d= 0,ls=0.0,diis 11 -437.8739099092 -6.54D-07 4.32D-06 5.32D-07 76.5 + 4.32D-06 5.32D-07 + + + Total SO-DFT energy = -437.873910031345 + One electron energy = -1349.571261683643 + Coulomb energy = 592.725277731652 + Exchange-Corr. energy = -51.761530105466 + Nuclear repulsion energy = 370.733604026112 + + Numeric. integr. density = 61.999995786562 + + Total iterative time = 80.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.858854D+01 + MO Center= 1.7D+00, -3.4D-01, -8.5D-01, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 -1.006194 -0.000012 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.858854D+01 + MO Center= 2.4D-10, -4.9D-11, -1.2D-10, r^2= 5.3D-10 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 155 -0.025358 -1.005874 2 O s + + Vector 3 Occ=1.000000D+00 E=-1.857804D+01 + MO Center= -1.2D+00, -1.2D+00, 1.4D-01, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 66 1.006131 -0.000021 5 O s + + Vector 4 Occ=1.000000D+00 E=-1.857804D+01 + MO Center= -2.2D-12, -3.0D-12, 9.8D-13, r^2= 1.1D-11 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 197 0.853837 0.532223 5 O s + + Vector 5 Occ=1.000000D+00 E=-1.857671D+01 + MO Center= 1.3D-09, -9.5D-10, 1.1D-09, r^2= 4.5D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 169 -0.734628 0.687788 3 O s + + Vector 6 Occ=1.000000D+00 E=-1.857671D+01 + MO Center= 1.5D+00, -1.1D+00, 1.2D+00, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 38 1.006345 -0.000010 3 O s + + Vector 7 Occ=1.000000D+00 E=-1.854517D+01 + MO Center= -1.5D+00, -3.4D+00, 2.4D-02, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 52 1.006334 -0.000020 4 O s + + Vector 8 Occ=1.000000D+00 E=-1.854517D+01 + MO Center= -1.9D-09, -4.4D-09, 3.1D-11, r^2= 1.7D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 183 -0.085012 -1.002737 4 O s + + Vector 9 Occ=1.000000D+00 E=-9.872940D+00 + MO Center= 1.5D+00, -1.3D+00, 1.8D-02, r^2= 2.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 80 1.008847 0.000023 6 C s + + Vector 10 Occ=1.000000D+00 E=-9.872940D+00 + MO Center= 2.5D-11, -1.9D-11, 3.4D-13, r^2= 7.5D-11 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 211 0.218467 0.984909 6 C s + + Vector 11 Occ=1.000000D+00 E=-9.860132D+00 + MO Center= -7.8D-01, -2.4D+00, -7.7D-02, r^2= 2.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 118 -1.008443 0.000042 10 C s + + Vector 12 Occ=1.000000D+00 E=-9.860132D+00 + MO Center= -2.9D-10, -8.7D-10, -2.8D-11, r^2= 2.3D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 249 -0.322969 0.955326 10 C s + + Vector 13 Occ=1.000000D+00 E=-9.761989D+00 + MO Center= 7.2D-01, -2.5D+00, -4.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 94 -1.010234 -0.000059 7 C s 95 -0.027244 -0.000002 7 C s + + Vector 14 Occ=1.000000D+00 E=-9.761989D+00 + MO Center= 2.2D-10, -7.7D-10, -1.5D-10, r^2= 2.2D-09 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 225 0.307349 -0.962345 7 C s 226 0.008289 -0.025953 7 C s + + Vector 15 Occ=1.000000D+00 E=-1.463052D+00 + MO Center= -4.6D-09, 4.4D-08, -3.4D-09, r^2= 1.1D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 132 0.715893 -0.456699 1 Ra s 133 -0.309071 0.197162 1 Ra s + 135 0.260873 -0.166417 1 Ra s 140 0.103484 -0.065990 1 Ra py + 143 -0.084558 0.053922 1 Ra py 256 0.039482 -0.025244 10 C py + 137 0.037687 -0.024112 1 Ra py 139 -0.033599 0.021548 1 Ra px + 213 0.030684 -0.019535 6 C s 185 0.026555 -0.016957 4 O s + + Vector 16 Occ=1.000000D+00 E=-1.463052D+00 + MO Center= -1.7D-01, 1.0D+00, 2.9D-03, r^2= 8.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 -0.849163 -0.000002 1 Ra s 2 0.366603 -0.000006 1 Ra s + 4 -0.309434 0.000004 1 Ra s 9 -0.122734 0.000022 1 Ra py + 12 0.100288 -0.000017 1 Ra py 125 -0.046862 -0.000048 10 C py + 6 -0.044741 -0.000059 1 Ra py 8 0.039915 0.000096 1 Ra px + 82 -0.036375 0.000033 6 C s 54 -0.031508 -0.000013 4 O s + + Vector 17 Occ=1.000000D+00 E=-9.664322D-01 + MO Center= 1.4D+00, -8.8D-01, 1.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 25 0.256550 -0.001285 2 O s 81 0.251721 -0.000560 6 C s + 26 0.249986 -0.000870 2 O s 39 0.247727 -0.000609 3 O s + 40 0.224055 -0.000275 3 O s 82 0.126948 -0.001407 6 C s + 43 -0.116427 0.000284 3 O pz 84 0.095671 -0.000446 6 C py + 29 0.083567 -0.000382 2 O pz 6 -0.067509 -0.011676 1 Ra py + + Vector 18 Occ=1.000000D+00 E=-9.664322D-01 + MO Center= -6.1D-05, 4.0D-04, 5.8D-06, r^2= 9.9D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 156 0.168002 -0.193894 2 O s 212 0.164308 -0.190700 6 C s + 157 0.163414 -0.189182 2 O s 170 0.161745 -0.187637 3 O s + 171 0.146079 -0.169886 3 O s 213 0.083718 -0.095442 6 C s + 174 -0.076016 0.088187 3 O pz 215 0.062625 -0.072327 6 C py + 160 0.054697 -0.063181 2 O pz 137 -0.035089 0.058843 1 Ra py + + Vector 19 Occ=1.000000D+00 E=-9.324177D-01 + MO Center= -1.0D+00, -2.2D+00, 2.7D-02, r^2= 1.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 53 0.262958 -0.012997 4 O s 119 0.261058 -0.012846 10 C s + 68 0.260151 -0.013191 5 O s 67 0.256003 -0.013036 5 O s + 54 0.229102 -0.011486 4 O s 120 0.115573 -0.005260 10 C s + 56 0.107344 -0.005331 4 O py 121 -0.098990 0.005077 10 C px + 70 -0.086504 0.004207 5 O py 55 0.063976 -0.003149 4 O px + + Vector 20 Occ=1.000000D+00 E=-9.324177D-01 + MO Center= -8.6D-06, 8.3D-05, 6.7D-06, r^2= 2.8D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 184 0.018181 0.262650 4 O s 250 0.018107 0.260746 10 C s + 199 0.017657 0.259886 5 O s 198 0.017321 0.255749 5 O s + 185 0.015680 0.228853 4 O s 251 0.008440 0.115384 10 C s + 187 0.007396 0.107221 4 O py 252 -0.006662 -0.098896 10 C px + 201 -0.006049 -0.086395 5 O py 186 0.004436 0.063900 4 O px + + Vector 21 Occ=1.000000D+00 E=-8.723246D-01 + MO Center= -3.7D-04, -3.0D-04, -3.2D-05, r^2= 4.8D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 170 0.028974 -0.309120 3 O s 157 -0.029495 0.302804 2 O s + 156 -0.029514 0.295549 2 O s 171 0.026528 -0.277595 3 O s + 216 0.024451 -0.255076 6 C pz 174 -0.010173 0.108791 3 O pz + 215 -0.007792 0.078857 6 C py 136 -0.019913 0.058977 1 Ra px + 159 0.005904 -0.060433 2 O py 160 -0.005585 0.055272 2 O pz + + Vector 22 Occ=1.000000D+00 E=-8.723246D-01 + MO Center= 1.5D+00, -8.5D-01, 1.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 39 -0.310385 0.007471 3 O s 26 0.304120 -0.008428 2 O s + 25 0.296884 -0.008950 2 O s 40 -0.278766 0.007217 3 O s + 85 -0.256157 0.006706 6 C pz 43 0.109235 -0.002605 3 O pz + 84 0.079208 -0.002306 6 C py 5 0.060215 -0.015776 1 Ra px + 28 -0.060697 0.001700 2 O py 29 0.055527 -0.001739 2 O pz + + Vector 23 Occ=1.000000D+00 E=-8.543115D-01 + MO Center= -1.1D+00, -2.1D+00, 4.0D-02, r^2= 1.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 68 0.318037 -0.015088 5 O s 67 0.309004 -0.014863 5 O s + 53 -0.293820 0.014154 4 O s 54 -0.268696 0.012859 4 O s + 122 0.263391 -0.012744 10 C py 6 -0.099726 0.018758 1 Ra py + 56 -0.087394 0.004183 4 O py 55 -0.074175 0.003584 4 O px + 5 -0.046807 -0.029484 1 Ra px 70 -0.054789 0.002808 5 O py + + Vector 24 Occ=1.000000D+00 E=-8.543115D-01 + MO Center= 1.4D-04, 1.2D-05, 7.9D-06, r^2= 5.0D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 199 0.113201 -0.297592 5 O s 198 0.110179 -0.289076 5 O s + 184 -0.104785 0.274865 4 O s 185 -0.095745 0.251388 4 O s + 253 0.093986 -0.246381 10 C py 137 -0.048828 0.088955 1 Ra py + 187 -0.031142 0.081764 4 O py 186 -0.026463 0.069387 4 O px + 136 0.013474 0.053653 1 Ra px 201 -0.019700 0.051202 5 O py + + Vector 25 Occ=1.000000D+00 E=-7.392932D-01 + MO Center= -4.0D-02, 2.8D-01, -4.4D-04, r^2= 6.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 0.474965 -0.208929 1 Ra pz 136 0.456681 -0.206752 1 Ra px + 137 0.201211 0.455338 1 Ra py 138 -0.000786 -0.212438 1 Ra pz + 5 0.009863 0.197354 1 Ra px 6 0.196316 -0.003993 1 Ra py + 140 -0.041806 -0.101822 1 Ra py 139 -0.096045 0.042682 1 Ra px + 10 -0.094501 0.041780 1 Ra pz 143 0.035694 0.080035 1 Ra py + + Vector 26 Occ=1.000000D+00 E=-7.392932D-01 + MO Center= -4.9D-02, 2.9D-01, -5.2D-03, r^2= 8.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 138 -0.197309 0.479909 1 Ra pz 5 0.195577 -0.461577 1 Ra px + 6 -0.460099 -0.190071 1 Ra py 7 0.212394 -0.004384 1 Ra pz + 136 0.197536 0.005057 1 Ra px 137 0.000786 0.196355 1 Ra py + 9 0.102809 0.039315 1 Ra py 8 -0.040333 0.097056 1 Ra px + 141 0.039468 -0.095489 1 Ra pz 12 -0.080880 -0.033736 1 Ra py + + Vector 27 Occ=1.000000D+00 E=-6.525111D-01 + MO Center= -4.8D-04, 3.2D-03, -2.9D-05, r^2= 9.0D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 226 0.047715 -0.342027 7 C s 227 0.024801 -0.178403 7 C s + 252 0.021705 -0.159127 10 C px 215 -0.021660 0.152209 6 C py + 244 0.019729 -0.142483 9 H s 239 0.019010 -0.136882 8 H s + 213 0.015064 -0.118134 6 C s 199 -0.012952 0.100223 5 O s + 157 -0.014234 0.099532 2 O s 212 0.011682 -0.096066 6 C s + + Vector 28 Occ=1.000000D+00 E=-6.525111D-01 + MO Center= 6.5D-01, -2.2D+00, -3.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 95 0.345258 0.007474 7 C s 96 0.180075 0.003985 7 C s + 121 0.160552 0.003966 10 C px 84 -0.153715 -0.002906 6 C py + 113 0.143806 0.003260 9 H s 108 0.138162 0.003076 8 H s + 82 0.119024 0.003979 6 C s 68 -0.101005 -0.003207 5 O s + 26 -0.100528 -0.001831 2 O s 81 0.096699 0.003797 6 C s + + Vector 29 Occ=1.000000D+00 E=-5.665831D-01 + MO Center= -1.1D-02, 7.2D-02, -4.2D-04, r^2= 1.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 137 -0.650160 -0.089047 1 Ra py 136 -0.150850 -0.451887 1 Ra px + 7 0.265873 -0.217777 1 Ra pz 5 0.046455 0.182211 1 Ra px + 138 -0.020904 0.154253 1 Ra pz 201 0.138995 0.069224 5 O py + 140 -0.111598 -0.020032 1 Ra py 143 0.091880 0.018221 1 Ra py + 204 0.081081 0.044085 5 O py 253 -0.076822 -0.036261 10 C py + + Vector 30 Occ=1.000000D+00 E=-5.665831D-01 + MO Center= -1.5D-01, 3.1D-01, 6.1D-03, r^2= 1.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 6 -0.650441 0.086976 1 Ra py 5 -0.152289 0.451404 1 Ra px + 138 -0.265178 -0.218623 1 Ra pz 136 -0.047035 0.182062 1 Ra px + 7 -0.020412 -0.154319 1 Ra pz 70 0.139215 -0.068781 5 O py + 9 -0.111661 0.019676 1 Ra py 12 0.091938 -0.017928 1 Ra py + 73 0.081221 -0.043826 5 O py 122 -0.076937 0.036016 10 C py + + Vector 31 Occ=1.000000D+00 E=-5.609093D-01 + MO Center= -1.8D-02, 9.7D-02, -1.9D-04, r^2= 2.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 -0.228041 0.606130 1 Ra pz 136 -0.100981 -0.447817 1 Ra px + 137 0.137064 0.315267 1 Ra py 5 -0.232311 0.239788 1 Ra px + 138 -0.197732 0.221535 1 Ra pz 10 -0.039064 0.104261 1 Ra pz + 13 0.033284 -0.088821 1 Ra pz 159 -0.007745 -0.085557 2 O py + 139 -0.012936 -0.074177 1 Ra px 142 0.011054 0.061751 1 Ra px + + Vector 32 Occ=1.000000D+00 E=-5.609093D-01 + MO Center= 2.3D-02, 3.0D-01, -2.9D-02, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 138 0.510670 -0.398263 1 Ra pz 5 0.457566 -0.037017 1 Ra px + 6 -0.341785 -0.036917 1 Ra py 136 0.159691 -0.293199 1 Ra px + 7 -0.152568 0.254753 1 Ra pz 141 0.087889 -0.068351 1 Ra pz + 144 -0.074872 0.058234 1 Ra pz 28 0.083979 -0.018096 2 O py + 8 0.074662 -0.009750 1 Ra px 11 -0.062240 0.007845 1 Ra px + + Vector 33 Occ=1.000000D+00 E=-4.646247D-01 + MO Center= 1.2D-03, 4.2D-03, -8.3D-04, r^2= 2.7D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 212 0.234528 0.053058 6 C s 213 0.224172 0.060908 6 C s + 157 -0.215059 -0.056814 2 O s 228 0.210309 0.055371 7 C px + 136 0.192405 0.061342 1 Ra px 250 -0.165919 -0.056013 10 C s + 171 -0.168541 -0.044130 3 O s 159 -0.164285 -0.031578 2 O py + 252 -0.148977 -0.031415 10 C px 229 0.131135 0.030936 7 C py + + Vector 34 Occ=1.000000D+00 E=-4.646247D-01 + MO Center= 4.3D-01, -9.9D-01, -1.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 81 0.203219 -0.128533 6 C s 82 0.190832 -0.132462 6 C s + 26 -0.183616 0.125552 2 O s 97 0.179624 -0.122602 7 C px + 5 0.160754 -0.122233 1 Ra px 119 -0.137582 0.108342 10 C s + 40 -0.144031 0.098022 3 O s 28 -0.144225 0.084770 2 O py + 121 -0.129855 0.079490 10 C px 98 0.113204 -0.073064 7 C py + + Vector 35 Occ=1.000000D+00 E=-4.393378D-01 + MO Center= 2.9D-01, -1.4D+00, -1.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 68 0.221425 0.069448 5 O s 70 0.193283 0.054593 5 O py + 119 -0.173003 -0.050452 10 C s 26 0.163639 0.067985 2 O s + 108 0.156733 0.057575 8 H s 98 -0.152364 -0.060684 7 C py + 40 0.134111 0.057878 3 O s 5 0.142123 0.016486 1 Ra px + 67 0.135427 0.043685 5 O s 97 0.132877 0.042112 7 C px + + Vector 36 Occ=1.000000D+00 E=-4.393378D-01 + MO Center= 5.2D-04, -1.3D-03, -1.2D-04, r^2= 5.5D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 199 -0.156550 0.171301 5 O s 201 -0.139682 0.144317 5 O py + 250 0.124230 -0.130547 10 C s 157 -0.107324 0.141001 2 O s + 239 -0.106583 0.128531 8 H s 229 0.101244 -0.129024 7 C py + 171 -0.086872 0.117426 3 O s 136 -0.114596 0.085664 1 Ra px + 198 -0.095141 0.105815 5 O s 228 -0.093727 0.103175 7 C px + + Vector 37 Occ=1.000000D+00 E=-4.029562D-01 + MO Center= 1.7D-01, -2.2D-01, -6.8D-02, r^2= 9.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 215 -0.073567 0.195899 6 C py 160 -0.060392 0.183860 2 O pz + 157 0.057683 -0.177703 2 O s 230 0.037213 -0.172401 7 C pz + 159 0.038725 -0.161548 2 O py 84 0.112791 -0.101377 6 C py + 29 0.103464 -0.094376 2 O pz 26 -0.099907 0.091366 2 O s + 214 -0.005536 0.132471 6 C px 244 -0.024601 0.129464 9 H s + + Vector 38 Occ=1.000000D+00 E=-4.029562D-01 + MO Center= 2.0D-01, -3.0D-01, -7.8D-02, r^2= 1.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 84 0.099638 -0.184014 6 C py 29 0.099191 -0.166172 2 O pz + 26 -0.096319 0.160089 2 O s 99 -0.105741 0.141158 7 C pz + 28 -0.096556 0.135183 2 O py 215 0.002558 -0.151633 6 C py + 160 0.003390 -0.140001 2 O pz 157 -0.003450 0.135342 2 O s + 83 0.096373 -0.091059 6 C px 113 0.081599 -0.103478 9 H s + + Vector 39 Occ=1.000000D+00 E=-3.938077D-01 + MO Center= 3.5D-01, -1.1D+00, 1.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 43 -0.219007 -0.117776 3 O pz 40 -0.201679 -0.104763 3 O s + 70 0.177282 0.038022 5 O py 121 0.161028 0.054756 10 C px + 85 0.146622 0.082850 6 C pz 99 0.137387 0.088864 7 C pz + 6 0.143552 0.024349 1 Ra py 98 -0.120341 -0.072209 7 C py + 46 -0.118570 -0.063619 3 O pz 29 0.126377 0.044950 2 O pz + + Vector 40 Occ=1.000000D+00 E=-3.938077D-01 + MO Center= 8.2D-02, -1.9D-01, 1.4D-02, r^2= 7.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 174 -0.116450 -0.219715 3 O pz 171 -0.103542 -0.202309 3 O s + 201 0.036949 0.177509 5 O py 252 0.053781 0.161356 10 C px + 216 0.081962 0.147120 6 C pz 230 0.088032 0.137921 7 C pz + 137 0.023481 0.143696 1 Ra py 229 -0.071480 -0.120775 7 C py + 177 -0.062901 -0.118953 3 O pz 160 0.044185 0.126647 2 O pz + + Vector 41 Occ=1.000000D+00 E=-3.905162D-01 + MO Center= 1.3D-01, -1.3D+00, 7.2D-02, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 -0.338982 -0.017196 1 Ra s 6 -0.293154 -0.003336 1 Ra py + 70 -0.256845 0.004586 5 O py 4 0.242311 0.005131 1 Ra s + 83 0.225820 0.039944 6 C px 121 -0.175955 -0.006766 10 C px + 56 0.157881 0.004422 4 O py 41 0.150201 0.020624 3 O px + 27 0.149441 0.013539 2 O px 68 -0.140234 0.019253 5 O s + + Vector 42 Occ=1.000000D+00 E=-3.905162D-01 + MO Center= 2.3D-02, -2.4D-02, 8.4D-03, r^2= 1.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 133 -0.116540 0.318783 1 Ra s 137 -0.111404 0.271182 1 Ra py + 201 -0.104518 0.234662 5 O py 135 0.089898 -0.225076 1 Ra s + 214 0.051409 -0.223489 6 C px 252 -0.062481 0.164627 10 C px + 187 0.057581 -0.147073 4 O py 172 0.039666 -0.146329 3 O px + 158 0.045892 -0.142863 2 O px 199 -0.072485 0.121582 5 O s + + Vector 43 Occ=1.000000D+00 E=-3.615671D-01 + MO Center= 2.2D-02, -8.6D-02, 1.3D-02, r^2= 3.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 174 0.210097 0.194722 3 O pz 216 -0.176677 -0.163702 6 C pz + 254 0.173559 0.164934 10 C pz 159 -0.142735 -0.131427 2 O py + 202 0.139069 0.128736 5 O pz 188 0.118601 0.111286 4 O pz + 177 0.115439 0.107190 3 O pz 171 0.115062 0.105307 3 O s + 257 0.088012 0.081897 10 C pz 162 -0.087826 -0.080733 2 O py + + Vector 44 Occ=1.000000D+00 E=-3.615671D-01 + MO Center= 3.7D-01, -1.5D+00, 2.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 43 -0.284841 -0.030382 3 O pz 85 0.239497 0.025580 6 C pz + 123 -0.238377 -0.022420 10 C pz 28 0.192864 0.021208 2 O py + 71 -0.188427 -0.020213 5 O pz 57 -0.161823 -0.016255 4 O pz + 46 -0.156657 -0.016563 3 O pz 40 -0.154990 -0.017516 3 O s + 126 -0.119569 -0.012513 10 C pz 31 0.118569 0.013138 2 O py + + Vector 45 Occ=1.000000D+00 E=-3.441101D-01 + MO Center= 6.3D-01, -1.6D+00, -5.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 5 0.184379 0.014854 1 Ra px 27 0.178129 0.011452 2 O px + 70 0.172428 0.005595 5 O py 41 0.169866 0.005050 3 O px + 84 -0.165763 0.005588 6 C py 14 0.165065 0.005307 1 Ra d -2 + 83 0.164610 0.006277 6 C px 108 -0.152621 -0.002511 8 H s + 42 -0.147271 0.002355 3 O py 98 0.145916 0.001666 7 C py + + Vector 46 Occ=1.000000D+00 E=-3.441101D-01 + MO Center= 7.4D-06, -1.3D-04, -3.4D-06, r^2= 1.0D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 136 -0.022672 -0.183581 1 Ra px 158 -0.019007 -0.177481 2 O px + 201 -0.012914 -0.172035 5 O py 172 -0.012261 -0.169499 3 O px + 215 0.001458 0.165850 6 C py 145 -0.012313 -0.164690 1 Ra d -2 + 214 -0.013263 -0.164195 6 C px 239 0.008991 0.152377 8 H s + 173 0.003903 0.147238 3 O py 229 -0.007862 -0.145714 7 C py + + Vector 47 Occ=1.000000D+00 E=-3.380514D-01 + MO Center= -2.5D-04, -9.3D-04, 1.3D-05, r^2= 4.7D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 187 -0.257197 -0.263372 4 O py 185 0.188953 0.199588 4 O s + 253 0.175814 0.198268 10 C py 190 -0.148064 -0.152066 4 O py + 186 -0.132935 -0.156257 4 O px 133 -0.152350 -0.134304 1 Ra s + 200 0.137493 0.135508 5 O px 252 0.144388 0.126604 10 C px + 135 0.129298 0.113381 1 Ra s 184 0.113405 0.120958 4 O s + + Vector 48 Occ=1.000000D+00 E=-3.380514D-01 + MO Center= -9.3D-01, -2.6D+00, 3.8D-02, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 56 0.365173 -0.046519 4 O py 54 -0.272069 0.038954 4 O s + 122 -0.260954 0.046084 10 C py 59 0.210502 -0.027130 4 O py + 55 0.201253 -0.039816 4 O px 2 0.202822 -0.010551 1 Ra s + 69 -0.191930 0.020726 5 O px 121 -0.191799 0.009466 10 C px + 4 -0.171759 0.008483 1 Ra s 53 -0.164016 0.024296 4 O s + + Vector 49 Occ=1.000000D+00 E=-3.068263D-01 + MO Center= 2.3D-06, -1.3D-03, -1.5D-04, r^2= 5.2D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 230 0.107474 0.248158 7 C pz 202 -0.105210 -0.241439 5 O pz + 244 -0.094604 -0.218698 9 H s 239 0.083994 0.191751 8 H s + 188 -0.080134 -0.185698 4 O pz 254 -0.079325 -0.183866 10 C pz + 205 -0.072013 -0.165207 5 O pz 174 0.057579 0.133775 3 O pz + 229 -0.051419 -0.116548 7 C py 245 -0.050615 -0.116786 9 H s + + Vector 50 Occ=1.000000D+00 E=-3.068263D-01 + MO Center= 9.5D-02, -2.2D+00, -2.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 99 -0.270413 -0.003110 7 C pz 71 0.263341 0.003622 5 O pz + 113 0.238269 0.002639 9 H s 108 -0.209315 -0.003279 8 H s + 57 0.202239 0.002061 4 O pz 123 0.200237 0.002024 10 C pz + 74 0.180202 0.002499 5 O pz 43 -0.145634 -0.001348 3 O pz + 98 0.127365 0.002331 7 C py 114 0.127274 0.001498 9 H s + + Vector 51 Occ=1.000000D+00 E=-2.520055D-01 + MO Center= 1.3D+00, -7.9D-01, 1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 27 -0.420103 0.003252 2 O px 41 0.387452 -0.003639 3 O px + 30 -0.317374 0.002706 2 O px 44 0.271881 -0.002400 3 O px + 15 0.195184 0.001069 1 Ra d -1 42 -0.155888 0.001204 3 O py + 2 0.126767 -0.007267 1 Ra s 57 0.120336 0.000811 4 O pz + 17 0.117833 -0.003690 1 Ra d 1 4 -0.115123 0.004988 1 Ra s + + Vector 52 Occ=1.000000D+00 E=-2.520055D-01 + MO Center= 1.8D-03, -1.6D-03, -3.0D-04, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 158 -0.236436 0.347269 2 O px 172 0.218591 -0.319922 3 O px + 161 -0.178826 0.262211 2 O px 175 0.153261 -0.224580 3 O px + 146 0.107706 -0.162779 1 Ra d -1 173 -0.087732 0.128863 3 O py + 133 0.076568 -0.101292 1 Ra s 188 0.066277 -0.100443 4 O pz + 148 0.068625 -0.095858 1 Ra d 1 135 -0.068195 0.092884 1 Ra s + + Vector 53 Occ=1.000000D+00 E=-2.316242D-01 + MO Center= 1.2D+00, -8.6D-01, -4.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 28 -0.340807 0.021102 2 O py 29 -0.310557 0.021963 2 O pz + 96 -0.277302 0.024470 7 C s 32 -0.236337 0.016376 2 O pz + 31 -0.229559 0.014146 2 O py 98 -0.225591 0.016292 7 C py + 2 -0.216584 0.015881 1 Ra s 18 -0.183642 0.017421 1 Ra d 2 + 27 -0.160779 0.006233 2 O px 43 -0.158413 0.010544 3 O pz + + Vector 54 Occ=1.000000D+00 E=-2.316242D-01 + MO Center= 9.9D-04, -4.1D-04, -5.2D-05, r^2= 5.7D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 159 -0.339511 0.036423 2 O py 160 -0.309835 0.030495 2 O pz + 227 -0.277474 0.022440 7 C s 163 -0.235732 0.023540 2 O pz + 162 -0.228675 0.024601 2 O py 229 -0.225124 0.021819 7 C py + 133 -0.216176 0.020712 1 Ra s 149 -0.183960 0.013662 1 Ra d 2 + 158 -0.159542 0.020853 2 O px 174 -0.157935 0.016205 3 O pz + + Vector 55 Occ=1.000000D+00 E=-2.252295D-01 + MO Center= -2.3D-05, -1.5D-04, -3.3D-05, r^2= 1.4D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 202 -0.420633 0.012697 5 O pz 188 0.371814 -0.015346 4 O pz + 205 -0.322424 0.009851 5 O pz 191 0.254464 -0.010370 4 O pz + 133 0.211608 -0.004762 1 Ra s 173 0.165600 -0.003935 3 O py + 135 -0.154579 0.002359 1 Ra s 176 0.112807 -0.002744 3 O py + 148 -0.112272 0.004079 1 Ra d 1 146 0.110618 -0.002986 1 Ra d -1 + + Vector 56 Occ=1.000000D+00 E=-2.252295D-01 + MO Center= -9.0D-01, -1.9D+00, 1.1D-01, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 71 -0.419876 -0.028237 5 O pz 57 0.370993 0.029079 4 O pz + 74 -0.321840 -0.021762 5 O pz 60 0.253907 0.019768 4 O pz + 2 0.211287 0.012581 1 Ra s 42 0.165341 0.010053 3 O py + 4 -0.154386 -0.008071 1 Ra s 45 0.112629 0.006912 3 O py + 17 -0.112044 -0.008226 1 Ra d 1 15 0.110432 0.007073 1 Ra d -1 + + Vector 57 Occ=1.000000D+00 E=-2.193024D-01 + MO Center= -1.5D-03, -2.9D-03, 1.6D-04, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 200 -0.182420 0.480231 5 O px 133 -0.150565 0.401859 1 Ra s + 203 -0.133959 0.355712 5 O px 135 0.122096 -0.325299 1 Ra s + 228 -0.066657 0.172855 7 C px 149 0.071341 -0.166217 1 Ra d 2 + 187 -0.056543 0.161103 4 O py 188 0.044506 -0.136203 4 O pz + 139 -0.068594 0.116345 1 Ra px 231 -0.048200 0.125782 7 C px + + Vector 58 Occ=1.000000D+00 E=-2.193024D-01 + MO Center= -8.3D-01, -1.4D+00, 8.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 69 0.513499 -0.014740 5 O px 2 0.429014 -0.010365 1 Ra s + 72 0.379973 -0.009821 5 O px 4 -0.347352 0.008594 1 Ra s + 97 0.185156 -0.006247 7 C px 18 -0.180423 0.012850 1 Ra d 2 + 56 0.170736 -0.000549 4 O py 57 -0.143266 -0.002651 4 O pz + 8 0.132411 -0.026619 1 Ra px 100 0.134634 -0.004258 7 C px + + Vector 59 Occ=1.000000D+00 E=-2.013265D-01 + MO Center= 1.3D+00, -1.1D+00, 5.7D-01, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 42 0.471098 -0.005498 3 O py 45 0.333532 -0.003971 3 O py + 29 -0.285723 0.002587 2 O pz 41 0.222397 -0.003179 3 O px + 32 -0.212432 0.001929 2 O pz 2 0.161915 -0.008369 1 Ra s + 44 0.155704 -0.002179 3 O px 96 0.150062 -0.001831 7 C s + 99 0.136275 -0.001441 7 C pz 43 -0.116817 0.001155 3 O pz + + Vector 60 Occ=1.000000D+00 E=-2.013265D-01 + MO Center= 7.9D-05, -7.7D-05, 5.9D-05, r^2= 5.6D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 173 -0.364827 0.298102 3 O py 176 -0.258344 0.210992 3 O py + 160 0.220790 -0.181373 2 O pz 172 -0.172603 0.140281 3 O px + 163 0.164158 -0.134845 2 O pz 133 -0.129548 0.097488 1 Ra s + 175 -0.120813 0.098248 3 O px 227 -0.116262 0.094895 7 C s + 230 -0.105438 0.086347 7 C pz 174 0.090332 -0.074079 3 O pz + + Vector 61 Occ=1.000000D+00 E=-1.756034D-01 + MO Center= -2.4D-05, -6.6D-05, -1.9D-06, r^2= 3.7D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 186 0.280897 -0.376924 4 O px 189 0.192038 -0.257696 4 O px + 187 -0.176767 0.238871 4 O py 227 -0.153551 0.206329 7 C s + 190 -0.123106 0.166369 4 O py 228 0.114576 -0.151991 7 C px + 201 -0.106986 0.144994 5 O py 213 0.087840 -0.120304 6 C s + 204 -0.076849 0.102563 5 O py 188 -0.076124 0.101342 4 O pz + + Vector 62 Occ=1.000000D+00 E=-1.756034D-01 + MO Center= -9.9D-01, -2.9D+00, -2.6D-02, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 55 -0.469843 -0.014903 4 O px 58 -0.321220 -0.010194 4 O px + 56 0.296980 0.010422 4 O py 96 0.257060 0.008324 7 C s + 59 0.206835 0.007266 4 O py 97 -0.190273 -0.004987 7 C px + 70 0.180073 0.006569 5 O py 82 -0.148832 -0.006177 6 C s + 73 0.128105 0.003730 5 O py 57 0.126699 0.003537 4 O pz + + Vector 63 Occ=0.000000D+00 E=-1.159590D-01 + MO Center= -1.1D-03, 3.0D-03, -1.2D-03, r^2= 1.9D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 133 -0.049219 -1.533828 1 Ra s 135 0.021515 0.714585 1 Ra s + 140 -0.047776 -0.490406 1 Ra py 147 -0.006679 -0.271232 1 Ra d 0 + 132 -0.008491 -0.266711 1 Ra s 143 0.032106 0.258318 1 Ra py + 139 -0.088217 0.193061 1 Ra px 134 -0.003519 -0.118666 1 Ra s + 142 0.065681 -0.093873 1 Ra px 227 0.002946 0.105795 7 C s + + Vector 64 Occ=0.000000D+00 E=-1.159590D-01 + MO Center= -3.6D-01, 1.5D+00, -4.0D-02, r^2= 6.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 1.534617 -0.000879 1 Ra s 4 -0.714907 0.001824 1 Ra s + 9 0.491705 0.031741 1 Ra py 16 0.271306 -0.002179 1 Ra d 0 + 1 0.266846 -0.000220 1 Ra s 12 -0.259229 -0.023656 1 Ra py + 8 -0.190078 0.094473 1 Ra px 3 0.118717 -0.000357 1 Ra s + 11 0.091679 -0.068711 1 Ra px 96 -0.105835 0.000509 7 C s + + Vector 65 Occ=0.000000D+00 E=-5.290146D-02 + MO Center= -2.0D-01, 1.0D+00, 1.5D-02, r^2= 4.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 -0.549383 0.086917 1 Ra d 0 141 0.073489 -0.530257 1 Ra pz + 9 0.474106 0.067630 1 Ra py 146 0.013298 -0.427468 1 Ra d -1 + 4 0.393450 -0.022550 1 Ra s 8 -0.113957 0.338463 1 Ra px + 2 -0.323285 0.022059 1 Ra s 14 -0.194577 0.217114 1 Ra d -2 + 18 -0.261869 -0.073118 1 Ra d 2 15 -0.226995 0.026665 1 Ra d -1 + + Vector 66 Occ=0.000000D+00 E=-5.290146D-02 + MO Center= -9.1D-02, 6.1D-01, 7.5D-03, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 147 0.001461 -0.556214 1 Ra d 0 10 0.512666 -0.154100 1 Ra pz + 140 0.139683 0.458082 1 Ra py 15 0.420347 -0.078829 1 Ra d -1 + 135 0.038179 0.392242 1 Ra s 139 0.316931 -0.164615 1 Ra px + 133 -0.027882 -0.322835 1 Ra s 145 0.184635 -0.225629 1 Ra d -2 + 149 -0.112491 -0.247523 1 Ra d 2 146 -0.008534 -0.228397 1 Ra d -1 + + Vector 67 Occ=0.000000D+00 E=-4.321085D-02 + MO Center= -9.4D-02, 8.2D-01, 3.9D-02, r^2= 4.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 146 -0.149226 0.479523 1 Ra d -1 4 0.501917 -0.004539 1 Ra s + 16 -0.471556 -0.000843 1 Ra d 0 141 -0.135720 0.419900 1 Ra pz + 2 -0.354884 -0.002481 1 Ra s 9 0.298596 -0.033493 1 Ra py + 17 -0.214674 0.006440 1 Ra d 1 15 0.147859 -0.144015 1 Ra d -1 + 145 0.035784 0.177767 1 Ra d -2 139 0.046462 0.166746 1 Ra px + + Vector 68 Occ=0.000000D+00 E=-4.321085D-02 + MO Center= -1.0D-01, 9.3D-01, 4.1D-02, r^2= 5.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 15 -0.496846 0.073180 1 Ra d -1 135 -0.082198 0.495161 1 Ra s + 147 0.072179 -0.465999 1 Ra d 0 10 -0.435851 0.069069 1 Ra pz + 133 0.052496 -0.350989 1 Ra s 140 -0.079322 0.289809 1 Ra py + 148 0.039601 -0.211088 1 Ra d 1 146 -0.165172 0.123778 1 Ra d -1 + 14 -0.170083 -0.062877 1 Ra d -2 8 -0.157541 -0.071719 1 Ra px + + Vector 69 Occ=0.000000D+00 E=-3.811595D-02 + MO Center= 2.2D-02, 3.6D-01, -1.5D-02, r^2= 2.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 148 0.177302 -0.548922 1 Ra d 1 17 0.069746 0.482298 1 Ra d 1 + 18 0.099845 -0.328668 1 Ra d 2 8 -0.219568 0.190174 1 Ra px + 146 -0.208344 0.173701 1 Ra d -1 15 0.124497 -0.219326 1 Ra d -1 + 10 0.205533 0.017312 1 Ra pz 9 -0.111238 0.170231 1 Ra py + 14 -0.194914 0.020495 1 Ra d -2 16 0.041915 0.186574 1 Ra d 0 + + Vector 70 Occ=0.000000D+00 E=-3.811595D-02 + MO Center= -1.5D-01, 2.0D-01, 5.4D-02, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 0.500829 -0.286220 1 Ra d 1 148 0.486343 -0.030757 1 Ra d 1 + 149 -0.301169 0.165195 1 Ra d 2 139 0.141046 -0.253934 1 Ra px + 15 -0.127228 0.239567 1 Ra d -1 146 -0.189095 0.166873 1 Ra d -1 + 141 0.059140 0.197600 1 Ra pz 140 0.143767 -0.143817 1 Ra py + 145 -0.019958 -0.194970 1 Ra d -2 147 0.191205 0.002718 1 Ra d 0 + + Vector 71 Occ=0.000000D+00 E=-3.479655D-02 + MO Center= -1.4D-01, 4.5D-01, -1.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 139 -0.380668 0.141499 1 Ra px 145 -0.376267 0.077103 1 Ra d -2 + 17 0.284852 0.182882 1 Ra d 1 148 0.299650 0.154857 1 Ra d 1 + 141 0.260015 0.049539 1 Ra pz 8 0.246005 0.091300 1 Ra px + 14 0.215313 0.049380 1 Ra d -2 135 0.056049 0.202101 1 Ra s + 18 -0.154600 -0.038833 1 Ra d 2 140 -0.103190 0.111763 1 Ra py + + Vector 72 Occ=0.000000D+00 E=-3.479655D-02 + MO Center= 3.5D-02, 3.4D-01, -2.8D-02, r^2= 2.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 8 -0.215918 0.343961 1 Ra px 14 -0.151972 0.352742 1 Ra d -2 + 148 0.121167 0.316078 1 Ra d 1 17 -0.090719 -0.324870 1 Ra d 1 + 10 0.004345 -0.264657 1 Ra pz 139 0.039393 0.259427 1 Ra px + 145 0.004586 0.220856 1 Ra d -2 4 -0.186490 -0.095957 1 Ra s + 149 -0.006599 -0.159266 1 Ra d 2 9 -0.130404 0.078319 1 Ra py + + Vector 73 Occ=0.000000D+00 E=-2.156803D-02 + MO Center= -1.7D-02, 4.1D-02, -2.3D-03, r^2= 4.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 149 -0.617431 -0.415615 1 Ra d 2 147 0.498157 0.339479 1 Ra d 0 + 145 -0.324155 -0.234189 1 Ra d -2 133 -0.229611 -0.168370 1 Ra s + 227 0.185982 0.122810 7 C s 148 -0.186664 -0.121343 1 Ra d 1 + 135 0.161369 0.134819 1 Ra s 146 0.153237 0.101633 1 Ra d -1 + 18 0.175317 0.049269 1 Ra d 2 251 -0.134379 -0.096043 10 C s + + Vector 74 Occ=0.000000D+00 E=-2.156803D-02 + MO Center= 1.0D-01, 8.6D-01, -1.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 18 0.740112 0.078686 1 Ra d 2 16 -0.599808 -0.060306 1 Ra d 0 + 14 0.398844 0.029065 1 Ra d -2 2 0.284114 0.018684 1 Ra s + 96 -0.221405 -0.025525 7 C s 17 0.220984 0.027087 1 Ra d 1 + 4 -0.210276 -0.000502 1 Ra s 15 -0.182709 -0.020690 1 Ra d -1 + 149 0.165951 0.074992 1 Ra d 2 120 0.164672 0.012846 10 C s + + Vector 75 Occ=0.000000D+00 E=-6.429023D-03 + MO Center= 4.4D-01, -2.8D-01, 2.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 -0.415763 -0.071569 1 Ra d 1 83 0.401032 0.054895 6 C px + 86 0.401246 0.052392 6 C px 4 -0.342235 0.006084 1 Ra s + 14 -0.259397 -0.025771 1 Ra d -2 8 0.246952 0.043683 1 Ra px + 87 -0.244825 -0.033747 6 C py 44 -0.242361 -0.030642 3 O px + 41 -0.238669 -0.030838 3 O px 30 -0.230505 -0.034500 2 O px + + Vector 76 Occ=0.000000D+00 E=-6.429023D-03 + MO Center= -5.3D-04, 2.1D-03, -1.3D-03, r^2= 7.3D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 148 0.396418 -0.144341 1 Ra d 1 214 -0.384885 0.125314 6 C px + 217 -0.385541 0.122889 6 C px 135 0.337865 -0.054854 1 Ra s + 145 0.250684 -0.071475 1 Ra d -2 139 -0.235253 0.086889 1 Ra px + 218 0.234925 -0.076734 6 C py 175 0.233053 -0.073240 3 O px + 172 0.229385 -0.072777 3 O px 161 0.220700 -0.074929 2 O px + + Vector 77 Occ=0.000000D+00 E= 3.858883D-03 + MO Center= 1.9D-03, 2.1D-03, 5.5D-03, r^2= 1.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 135 0.644679 -0.614191 1 Ra s 144 -0.563099 0.533327 1 Ra pz + 133 -0.498710 0.484483 1 Ra s 146 0.462887 -0.438370 1 Ra d -1 + 148 0.309580 -0.315848 1 Ra d 1 254 0.163182 -0.145845 10 C pz + 132 -0.136813 0.132393 1 Ra s 151 -0.128497 0.134682 1 Ra d -1 + 257 0.127634 -0.113416 10 C pz 145 0.119549 -0.121892 1 Ra d -2 + + Vector 78 Occ=0.000000D+00 E= 3.858883D-03 + MO Center= 9.8D-02, 1.1D-01, -5.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 0.890410 -0.003398 1 Ra s 13 -0.775559 0.005235 1 Ra pz + 2 -0.695283 -0.004122 1 Ra s 15 0.637506 -0.004335 1 Ra d -1 + 17 0.442062 0.013452 1 Ra d 1 123 0.218720 -0.007800 10 C pz + 1 -0.190381 -0.000758 1 Ra s 20 -0.185968 -0.008168 1 Ra d -1 + 126 0.170618 -0.006575 10 C pz 14 0.170656 0.005139 1 Ra d -2 + + Vector 79 Occ=0.000000D+00 E= 1.958042D-02 + MO Center= -4.1D-01, 1.8D+00, -1.7D-01, r^2= 1.9D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 1.772003 0.010795 1 Ra py 2 -1.536429 0.000451 1 Ra s + 4 1.488903 0.016976 1 Ra s 9 -1.061099 -0.016772 1 Ra py + 11 -0.775283 0.272079 1 Ra px 8 0.463625 -0.168071 1 Ra px + 1 -0.399485 -0.001421 1 Ra s 16 0.349972 -0.006898 1 Ra d 0 + 14 0.305030 -0.079938 1 Ra d -2 18 0.310855 0.022184 1 Ra d 2 + + Vector 80 Occ=0.000000D+00 E= 1.958042D-02 + MO Center= -2.3D-03, -3.1D-04, -3.2D-04, r^2= 5.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 1.026135 1.444700 1 Ra py 133 -0.881685 -1.258271 1 Ra s + 135 0.868670 1.209352 1 Ra s 140 -0.622903 -0.859189 1 Ra py + 142 -0.222310 -0.790993 1 Ra px 139 0.128549 0.476100 1 Ra px + 132 -0.230506 -0.326278 1 Ra s 147 0.195269 0.290513 1 Ra d 0 + 145 0.109663 0.295648 1 Ra d -2 149 0.196624 0.241789 1 Ra d 2 + + Vector 81 Occ=0.000000D+00 E= 2.744590D-02 + MO Center= -5.9D-01, -1.3D+00, -6.3D-01, r^2= 9.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 -1.925822 0.002806 1 Ra s 2 1.443060 0.001602 1 Ra s + 13 0.418810 -0.022755 1 Ra pz 9 0.416670 0.028927 1 Ra py + 1 0.414494 0.000381 1 Ra s 123 0.400825 -0.023015 10 C pz + 126 0.343839 -0.020729 10 C pz 3 0.344169 -0.000430 1 Ra s + 109 -0.303525 0.015985 8 H s 57 -0.273784 0.015907 4 O pz + + Vector 82 Occ=0.000000D+00 E= 2.744590D-02 + MO Center= -5.7D-03, -2.0D-02, -4.2D-03, r^2= 1.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 135 -0.726481 1.783542 1 Ra s 133 0.540936 -1.337840 1 Ra s + 144 0.178509 -0.379545 1 Ra pz 140 0.129813 -0.396988 1 Ra py + 132 0.155447 -0.384242 1 Ra s 254 0.171990 -0.362780 10 C pz + 257 0.148451 -0.310833 10 C pz 134 0.129765 -0.318769 1 Ra s + 240 -0.128902 0.275258 8 H s 188 -0.117651 0.247728 4 O pz + + Vector 83 Occ=0.000000D+00 E= 3.095366D-02 + MO Center= 1.2D+00, 4.0D-02, 4.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 -2.185167 0.031817 1 Ra s 2 1.673008 0.009065 1 Ra s + 11 -0.974226 0.064538 1 Ra px 8 0.491024 -0.010079 1 Ra px + 1 0.485175 -0.001908 1 Ra s 14 0.466011 -0.063784 1 Ra d -2 + 3 0.393083 -0.005831 1 Ra s 15 0.341230 -0.045481 1 Ra d -1 + 9 0.332471 0.075083 1 Ra py 13 -0.297900 0.023908 1 Ra pz + + Vector 84 Occ=0.000000D+00 E= 3.095366D-02 + MO Center= 3.8D-03, 1.1D-03, -1.1D-03, r^2= 1.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 135 0.598659 -2.101803 1 Ra s 133 -0.426069 1.617870 1 Ra s + 142 0.315526 -0.923972 1 Ra px 139 -0.137352 0.471530 1 Ra px + 132 -0.127941 0.468006 1 Ra s 145 -0.182710 0.433418 1 Ra d -2 + 134 -0.107795 0.378059 1 Ra s 146 -0.132605 0.317683 1 Ra d -1 + 140 -0.013908 0.340559 1 Ra py 144 0.100511 -0.281448 1 Ra pz + + Vector 85 Occ=0.000000D+00 E= 3.816529D-02 + MO Center= -9.8D-03, 8.2D-03, -2.6D-02, r^2= 6.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 142 -0.881689 -0.878785 1 Ra px 135 0.616265 0.806319 1 Ra s + 143 -0.687426 -0.508339 1 Ra py 139 0.558202 0.557231 1 Ra px + 133 -0.390716 -0.600607 1 Ra s 144 0.456294 0.417602 1 Ra pz + 149 -0.308381 -0.269733 1 Ra d 2 145 0.298410 0.276305 1 Ra d -2 + 140 0.305328 0.224432 1 Ra py 141 -0.268533 -0.246818 1 Ra pz + + Vector 86 Occ=0.000000D+00 E= 3.816529D-02 + MO Center= -7.7D-01, -3.5D-01, 2.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 -1.223578 -0.229120 1 Ra px 4 1.013554 0.051379 1 Ra s + 12 -0.808242 -0.278761 1 Ra py 8 0.775369 0.144565 1 Ra px + 2 -0.716283 0.018045 1 Ra s 13 0.602577 0.139633 1 Ra pz + 18 -0.396943 -0.101446 1 Ra d 2 14 0.396714 0.089506 1 Ra d -2 + 9 0.357875 0.124581 1 Ra py 10 -0.355492 -0.081577 1 Ra pz + + Vector 87 Occ=0.000000D+00 E= 6.515552D-02 + MO Center= -2.0D-01, 9.4D-01, 1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 20 -0.999852 0.057234 1 Ra d -1 23 0.864308 -0.134236 1 Ra d 2 + 18 -0.601307 0.079043 1 Ra d 2 15 0.600300 -0.041909 1 Ra d -1 + 10 0.584805 -0.016304 1 Ra pz 13 -0.511917 0.010295 1 Ra pz + 154 -0.124951 0.348536 1 Ra d 2 4 0.364087 -0.004959 1 Ra s + 12 -0.280519 0.084415 1 Ra py 2 -0.285514 0.025673 1 Ra s + + Vector 88 Occ=0.000000D+00 E= 6.515552D-02 + MO Center= -3.0D-02, 1.4D-01, -1.3D-02, r^2= 2.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 151 -0.693783 0.722249 1 Ra d -1 154 0.664115 -0.569209 1 Ra d 2 + 149 -0.451134 0.405336 1 Ra d 2 146 0.422272 -0.428723 1 Ra d -1 + 141 0.392745 -0.433606 1 Ra pz 144 -0.340774 0.382149 1 Ra pz + 23 0.346013 0.131779 1 Ra d 2 135 0.240571 -0.273330 1 Ra s + 143 -0.246572 0.158175 1 Ra py 133 -0.205201 0.200175 1 Ra s + + Vector 89 Occ=0.000000D+00 E= 7.091661D-02 + MO Center= -3.5D-02, 2.1D-01, 2.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 152 -0.983046 0.094286 1 Ra d 0 141 -0.773467 0.257039 1 Ra pz + 144 0.765475 -0.256869 1 Ra pz 140 -0.781258 0.147885 1 Ra py + 143 0.621520 -0.153885 1 Ra py 23 -0.000683 -0.596820 1 Ra d 2 + 147 0.592893 -0.060709 1 Ra d 0 10 -0.038525 0.521832 1 Ra pz + 22 -0.413133 0.292564 1 Ra d 1 13 0.028487 -0.484703 1 Ra pz + + Vector 90 Occ=0.000000D+00 E= 7.091661D-02 + MO Center= -9.2D-02, 6.2D-01, -2.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 21 -0.980625 0.116808 1 Ra d 0 10 -0.810426 -0.086771 1 Ra pz + 13 0.802581 0.088304 1 Ra pz 9 -0.794840 0.021545 1 Ra py + 12 0.640026 0.018269 1 Ra py 154 -0.126183 -0.583328 1 Ra d 2 + 16 0.592249 -0.066693 1 Ra d 0 141 0.148557 0.501720 1 Ra pz + 153 0.465876 0.198071 1 Ra d 1 144 -0.130857 -0.467574 1 Ra pz + + Vector 91 Occ=0.000000D+00 E= 7.400251D-02 + MO Center= -3.3D-02, 4.1D-01, 1.3D-01, r^2= 6.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 153 -0.316455 -0.689517 1 Ra d 1 22 -0.757950 0.013809 1 Ra d 1 + 21 -0.562550 0.111167 1 Ra d 0 151 0.440146 0.355737 1 Ra d -1 + 148 0.223840 0.486106 1 Ra d 1 17 0.535023 0.002833 1 Ra d 1 + 140 0.476914 0.234341 1 Ra py 139 0.103418 -0.520430 1 Ra px + 13 -0.051101 0.521683 1 Ra pz 10 0.044509 -0.508343 1 Ra pz + + Vector 92 Occ=0.000000D+00 E= 7.400251D-02 + MO Center= -1.8D-01, 3.2D-01, 3.7D-02, r^2= 7.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 22 0.718705 -0.242982 1 Ra d 1 153 -0.510083 -0.560798 1 Ra d 1 + 152 -0.305177 -0.485476 1 Ra d 0 20 -0.560799 -0.076039 1 Ra d -1 + 17 -0.507193 0.170762 1 Ra d 1 148 0.369209 0.387224 1 Ra d 1 + 9 -0.497729 -0.186088 1 Ra py 8 0.307584 -0.432359 1 Ra px + 144 0.344398 -0.395165 1 Ra pz 141 -0.339218 0.381215 1 Ra pz + + Vector 93 Occ=0.000000D+00 E= 7.813029D-02 + MO Center= -2.3D-02, 1.4D-01, -5.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 141 -0.396312 1.079431 1 Ra pz 144 0.379337 -1.008531 1 Ra pz + 153 0.120664 -0.675442 1 Ra d 1 150 0.224871 -0.612873 1 Ra d -2 + 9 0.507926 -0.255473 1 Ra py 21 0.529549 -0.162911 1 Ra d 0 + 19 0.414898 0.337478 1 Ra d -2 151 0.137195 -0.462006 1 Ra d -1 + 8 -0.041541 -0.444164 1 Ra px 148 -0.067300 0.436057 1 Ra d 1 + + Vector 94 Occ=0.000000D+00 E= 7.813029D-02 + MO Center= -3.1D-02, 8.7D-02, 1.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 0.498130 1.036389 1 Ra pz 13 -0.474426 -0.967446 1 Ra pz + 22 -0.184964 -0.660734 1 Ra d 1 19 -0.282682 -0.588448 1 Ra d -2 + 140 0.530110 0.205520 1 Ra py 152 0.542745 0.111310 1 Ra d 0 + 150 0.380576 -0.375758 1 Ra d -2 20 -0.180924 -0.446697 1 Ra d -1 + 139 0.001301 0.446100 1 Ra px 17 0.108860 0.427580 1 Ra d 1 + + Vector 95 Occ=0.000000D+00 E= 8.299353D-02 + MO Center= -1.4D-02, 1.4D-01, 5.2D-02, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 8 -0.147757 -1.438735 1 Ra px 11 0.159074 1.328159 1 Ra px + 144 0.030287 -0.947121 1 Ra pz 141 0.003897 0.923883 1 Ra pz + 139 -0.774212 -0.442875 1 Ra px 142 0.713801 0.338408 1 Ra px + 150 0.251609 0.597733 1 Ra d -2 19 -0.049406 0.548652 1 Ra d -2 + 9 0.236833 -0.474141 1 Ra py 23 0.058764 -0.511949 1 Ra d 2 + + Vector 96 Occ=0.000000D+00 E= 8.299353D-02 + MO Center= -8.0D-02, 1.7D-01, 8.3D-03, r^2= 2.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 139 -0.081777 1.443989 1 Ra px 142 0.098140 -1.334047 1 Ra px + 13 -0.073589 -0.944743 1 Ra pz 10 0.038377 0.923094 1 Ra pz + 8 0.753139 -0.477833 1 Ra px 11 -0.697571 0.370712 1 Ra px + 19 -0.223998 0.608618 1 Ra d -2 150 -0.074456 -0.545817 1 Ra d -2 + 140 0.258278 0.462808 1 Ra py 154 0.082125 0.508725 1 Ra d 2 + + Vector 97 Occ=0.000000D+00 E= 9.207050D-02 + MO Center= -4.5D-03, 1.4D-01, 1.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 144 -1.064969 1.960905 1 Ra pz 141 1.051627 -1.965628 1 Ra pz + 10 -1.575176 -0.551148 1 Ra pz 13 1.568045 0.570598 1 Ra pz + 8 -0.295987 -0.848563 1 Ra px 11 0.309993 0.785724 1 Ra px + 142 -0.535792 0.262092 1 Ra px 139 0.549377 -0.220882 1 Ra px + 138 0.238230 -0.419924 1 Ra pz 19 -0.140052 0.416077 1 Ra d -2 + + Vector 98 Occ=0.000000D+00 E= 9.207050D-02 + MO Center= 6.3D-02, 2.2D-01, 1.6D-01, r^2= 8.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 13 2.172624 0.508934 1 Ra pz 10 -2.167276 -0.522038 1 Ra pz + 141 -0.636082 1.542837 1 Ra pz 144 0.616815 -1.550447 1 Ra pz + 139 0.436805 0.785410 1 Ra px 142 -0.380564 -0.754074 1 Ra px + 11 0.552074 -0.225786 1 Ra px 8 -0.530336 0.263340 1 Ra px + 7 -0.472026 -0.101393 1 Ra pz 150 -0.403855 -0.172149 1 Ra d -2 + + Vector 99 Occ=0.000000D+00 E= 1.363817D-01 + MO Center= 7.2D-03, -5.7D-03, -1.2D-02, r^2= 4.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 139 2.146972 1.407928 1 Ra px 142 -2.020995 -1.336034 1 Ra px + 145 -0.879462 -0.651990 1 Ra d -2 140 0.251092 0.957467 1 Ra py + 143 -0.258284 -0.915727 1 Ra py 150 0.621458 0.496996 1 Ra d -2 + 149 0.511543 0.449789 1 Ra d 2 136 0.566605 0.366332 1 Ra px + 141 -0.514424 -0.350321 1 Ra pz 144 0.480933 0.320181 1 Ra pz + + Vector 100 Occ=0.000000D+00 E= 1.363817D-01 + MO Center= -1.2D-01, -7.9D-03, 5.6D-03, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 8 1.095536 2.321971 1 Ra px 11 -1.041868 -2.187217 1 Ra px + 14 -0.523294 -0.961617 1 Ra d -2 9 0.913222 0.381858 1 Ra py + 12 -0.870887 -0.383173 1 Ra py 19 0.405702 0.684559 1 Ra d -2 + 18 0.374245 0.569146 1 Ra d 2 5 0.283940 0.612061 1 Ra px + 10 -0.275344 -0.558160 1 Ra pz 13 0.250157 0.520802 1 Ra pz + + Vector 101 Occ=0.000000D+00 E= 1.452596D-01 + MO Center= 2.2D-01, -6.8D-01, -4.1D-02, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 240 0.944623 -1.273948 8 H s 109 0.985270 0.500471 8 H s + 245 -0.396501 0.544986 9 H s 232 0.403829 -0.530539 7 C py + 233 -0.361665 0.497018 7 C pz 144 -0.322991 0.434997 1 Ra pz + 114 -0.423697 -0.250297 9 H s 141 0.288654 -0.387064 1 Ra pz + 227 -0.281428 0.389308 7 C s 8 -0.182178 -0.442848 1 Ra px + + Vector 102 Occ=0.000000D+00 E= 1.452596D-01 + MO Center= 4.7D-01, -1.5D+00, -6.6D-02, r^2= 6.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 109 -1.446140 -0.651103 8 H s 240 0.615833 -0.917593 8 H s + 114 0.612013 0.282246 9 H s 101 -0.611361 -0.266060 7 C py + 102 0.558200 0.257374 7 C pz 13 0.494181 0.222106 1 Ra pz + 245 -0.247712 0.425214 9 H s 10 -0.440821 -0.197020 1 Ra pz + 96 0.435607 0.202504 7 C s 139 0.057057 0.475445 1 Ra px + + Vector 103 Occ=0.000000D+00 E= 1.588506D-01 + MO Center= 4.1D-01, -1.2D+00, -7.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 2.670013 -0.065951 1 Ra py 9 -2.214871 0.073031 1 Ra py + 4 -1.986879 -0.015102 1 Ra s 114 1.750349 0.034661 9 H s + 2 1.656364 0.015435 1 Ra s 96 -1.008195 -0.034609 7 C s + 11 -0.820786 -0.287804 1 Ra px 109 0.824343 0.014611 8 H s + 8 0.733965 0.308206 1 Ra px 23 0.761908 -0.047030 1 Ra d 2 + + Vector 104 Occ=0.000000D+00 E= 1.588506D-01 + MO Center= 5.5D-03, -6.3D-03, -5.2D-03, r^2= 1.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 0.098169 -2.669023 1 Ra py 140 -0.099756 2.213828 1 Ra py + 135 -0.008878 1.986917 1 Ra s 245 -0.013535 -1.750639 9 H s + 133 0.004556 -1.656430 1 Ra s 227 0.022439 1.008539 7 C s + 142 0.277877 0.824200 1 Ra px 240 -0.004661 -0.824459 8 H s + 139 -0.299326 -0.737631 1 Ra px 154 0.056222 -0.761285 1 Ra d 2 + + Vector 105 Occ=0.000000D+00 E= 1.629207D-01 + MO Center= 1.1D-01, -1.3D-01, -1.6D-01, r^2= 6.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 -2.576795 -0.206912 1 Ra py 12 2.019026 0.138185 1 Ra py + 140 -0.727250 1.789894 1 Ra py 143 0.540002 -1.293119 1 Ra py + 245 -0.370876 0.944771 9 H s 8 0.882328 0.347051 1 Ra px + 2 0.910202 0.089691 1 Ra s 114 -0.836322 -0.120893 9 H s + 11 -0.709601 -0.307075 1 Ra px 139 -0.062142 -0.694067 1 Ra px + + Vector 106 Occ=0.000000D+00 E= 1.629207D-01 + MO Center= 1.1D-01, -2.6D-01, -2.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 140 -0.940343 2.407995 1 Ra py 143 0.758329 -1.876299 1 Ra py + 9 1.927728 0.128365 1 Ra py 12 -1.399079 -0.079610 1 Ra py + 114 1.011845 0.079442 9 H s 139 0.073573 -0.945270 1 Ra px + 133 0.317224 -0.857835 1 Ra s 245 -0.256865 0.805028 9 H s + 142 -0.034020 0.772445 1 Ra px 8 -0.597072 -0.359299 1 Ra px + + Vector 107 Occ=0.000000D+00 E= 2.029286D-01 + MO Center= 1.5D-07, 9.8D-06, -2.6D-06, r^2= 1.1D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 2.181799 -0.253815 6 C s 231 -1.423979 0.178836 7 C px + 251 -1.285842 0.164444 10 C s 139 -0.894936 0.076879 1 Ra px + 232 -0.880505 0.101977 7 C py 142 0.779637 -0.066233 1 Ra px + 227 -0.682778 0.074057 7 C s 218 -0.639267 0.079256 6 C py + 255 -0.531746 0.069080 10 C px 145 0.393770 -0.045823 1 Ra d -2 + + Vector 108 Occ=0.000000D+00 E= 2.029286D-01 + MO Center= 6.0D-01, -2.2D+00, -4.3D-01, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 2.189500 0.175389 6 C s 100 -1.429478 -0.127642 7 C px + 120 -1.290913 -0.118215 10 C s 8 -0.897117 -0.044727 1 Ra px + 101 -0.883597 -0.070327 7 C py 11 0.781511 0.038224 1 Ra px + 96 -0.684995 -0.049518 7 C s 87 -0.641699 -0.056274 6 C py + 124 -0.533882 -0.049961 10 C px 14 0.395160 0.031669 1 Ra d -2 + + Vector 109 Occ=0.000000D+00 E= 2.447178D-01 + MO Center= 5.1D-01, -2.1D+00, -3.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 2.293017 0.012125 7 C s 120 -2.265649 -0.016610 10 C s + 82 -1.985275 -0.006438 6 C s 101 1.274794 0.006686 7 C py + 100 -0.820151 -0.004010 7 C px 86 0.768569 0.004933 6 C px + 102 0.671001 0.004030 7 C pz 124 -0.646576 -0.000967 10 C px + 87 0.362005 0.004777 6 C py 68 0.347226 0.002475 5 O s + + Vector 110 Occ=0.000000D+00 E= 2.447178D-01 + MO Center= 6.8D-05, -2.3D-04, -5.2D-05, r^2= 1.9D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 0.854983 -2.127693 7 C s 251 -0.840492 2.104047 10 C s + 213 -0.743996 1.840605 6 C s 232 0.475375 -1.182862 7 C py + 231 -0.306107 0.760896 7 C px 217 0.285767 -0.713485 6 C px + 233 0.249746 -0.622804 7 C pz 255 -0.243355 0.599033 10 C px + 218 0.132328 -0.336987 6 C py 199 0.128877 -0.322432 5 O s + + Vector 111 Occ=0.000000D+00 E= 3.090684D-01 + MO Center= -3.1D-06, 9.3D-06, 2.2D-07, r^2= 1.6D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 255 -1.281113 -0.611182 10 C px 185 -1.110856 -0.525362 4 O s + 213 -0.844440 -0.393748 6 C s 218 -0.754719 -0.359218 6 C py + 251 0.749391 0.357178 10 C s 231 -0.729438 -0.349220 7 C px + 143 0.708226 0.322318 1 Ra py 140 -0.640699 -0.286294 1 Ra py + 256 -0.623532 -0.289732 10 C py 157 0.605698 0.291198 2 O s + + Vector 112 Occ=0.000000D+00 E= 3.090684D-01 + MO Center= -1.8D-01, -1.9D+00, -8.1D-02, r^2= 6.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 124 -1.419425 0.005029 10 C px 54 -1.228823 0.000206 4 O s + 82 -0.931714 -0.004921 6 C s 87 -0.835843 0.002206 6 C py + 120 0.830154 -0.002639 10 C s 100 -0.808715 0.003972 7 C px + 12 0.778040 0.011284 1 Ra py 9 -0.701595 -0.014993 1 Ra py + 125 -0.687543 -0.004547 10 C py 26 0.672047 -0.004400 2 O s + + Vector 113 Occ=0.000000D+00 E= 3.347974D-01 + MO Center= 1.2D+00, -1.5D+00, 1.5D-02, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 88 2.134217 0.003460 6 C pz 40 -1.537718 -0.002920 3 O s + 82 1.120282 0.005768 6 C s 9 0.790758 -0.000158 1 Ra py + 102 -0.740331 -0.003948 7 C pz 26 0.649080 0.002935 2 O s + 46 0.616115 0.001274 3 O pz 120 0.588138 -0.002377 10 C s + 114 -0.567574 -0.002426 9 H s 12 -0.530626 -0.000919 1 Ra py + + Vector 114 Occ=0.000000D+00 E= 3.347974D-01 + MO Center= 1.3D-03, -1.7D-03, -7.7D-06, r^2= 9.0D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 219 -0.191085 -2.125648 6 C pz 171 0.138104 1.531506 3 O s + 213 -0.104240 -1.115437 6 C s 140 -0.069366 -0.787710 1 Ra py + 233 0.069022 0.737117 7 C pz 157 -0.059990 -0.646308 2 O s + 177 -0.055438 -0.613617 3 O pz 251 -0.049340 -0.586070 10 C s + 245 0.052318 0.565163 9 H s 143 0.047568 0.528491 1 Ra py + + Vector 115 Occ=0.000000D+00 E= 3.580332D-01 + MO Center= 1.9D-06, 6.2D-06, 7.4D-07, r^2= 8.2D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 140 -1.515668 -0.633417 1 Ra py 218 -1.068780 -0.449439 6 C py + 143 0.985532 0.412373 1 Ra py 213 -0.982069 -0.403334 6 C s + 227 -0.950236 -0.398869 7 C s 255 0.909071 0.377168 10 C px + 157 0.804517 0.333233 2 O s 133 0.757094 0.311999 1 Ra s + 233 -0.663091 -0.275191 7 C pz 139 0.599505 0.244078 1 Ra px + + Vector 116 Occ=0.000000D+00 E= 3.580332D-01 + MO Center= 5.2D-01, -1.4D+00, -6.7D-02, r^2= 5.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 -1.642683 0.007595 1 Ra py 87 -1.159407 0.007928 6 C py + 12 1.068314 -0.005407 1 Ra py 82 -1.061666 -0.001629 6 C s + 96 -1.030536 0.006383 7 C s 124 0.984206 -0.002018 10 C px + 26 0.870799 -0.001272 2 O s 2 0.818862 0.000274 1 Ra s + 102 -0.717925 0.001545 7 C pz 8 0.647280 0.002970 1 Ra px + + Vector 117 Occ=0.000000D+00 E= 4.003617D-01 + MO Center= -1.5D-06, -5.2D-06, -2.8D-08, r^2= 7.0D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 256 -0.429060 2.122172 10 C py 232 0.305636 -1.512530 7 C py + 185 -0.236663 1.169179 4 O s 218 0.219407 -1.063559 6 C py + 199 0.198036 -0.977405 5 O s 227 0.169340 -0.831341 7 C s + 143 0.142514 -0.753923 1 Ra py 139 -0.142250 0.675379 1 Ra px + 219 0.136109 -0.671487 6 C pz 240 0.129913 -0.651994 8 H s + + Vector 118 Occ=0.000000D+00 E= 4.003617D-01 + MO Center= 1.1D-03, -2.2D+00, -4.3D-02, r^2= 4.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 125 2.165099 -0.007099 10 C py 101 -1.543093 0.004896 7 C py + 54 1.192883 -0.004185 4 O s 87 -1.085926 0.007851 6 C py + 68 -0.997259 0.003686 5 O s 96 -0.848403 0.004017 7 C s + 12 -0.767241 -0.007202 1 Ra py 8 0.690152 -0.007852 1 Ra px + 88 -0.685137 0.002588 6 C pz 109 -0.664810 0.000311 8 H s + + Vector 119 Occ=0.000000D+00 E= 4.808898D-01 + MO Center= 8.7D-01, -2.0D+00, -3.4D-01, r^2= 4.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -1.232554 0.002962 6 C s 86 1.086147 -0.000845 6 C px + 100 1.035851 -0.007469 7 C px 101 1.006532 -0.000714 7 C py + 120 0.740808 -0.007149 10 C s 124 0.635501 -0.004612 10 C px + 87 0.635327 -0.000927 6 C py 83 -0.572723 0.001155 6 C px + 97 -0.505231 0.003517 7 C px 96 0.426921 0.002886 7 C s + + Vector 120 Occ=0.000000D+00 E= 4.808898D-01 + MO Center= 1.2D-05, -1.6D-04, -3.0D-05, r^2= 7.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.704837 -1.011140 6 C s 217 -0.619663 0.892039 6 C px + 231 -0.596444 0.846934 7 C px 232 -0.574185 0.826692 7 C py + 251 -0.428043 0.604671 10 C s 255 -0.365946 0.519582 10 C px + 218 -0.362819 0.521540 6 C py 214 0.327330 -0.469966 6 C px + 228 0.290809 -0.413160 7 C px 227 -0.240920 0.352458 7 C s + + Vector 121 Occ=0.000000D+00 E= 4.904924D-01 + MO Center= -4.4D-03, -2.1D+00, -1.2D-01, r^2= 4.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 101 1.094540 0.008402 7 C py 126 -1.068958 -0.002039 10 C pz + 96 0.944268 0.006716 7 C s 86 0.873067 0.006930 6 C px + 123 0.704720 0.000877 10 C pz 102 0.685899 0.005069 7 C pz + 82 -0.673044 -0.005587 6 C s 87 0.568850 0.008549 6 C py + 120 -0.558833 0.001706 10 C s 88 0.423321 -0.000393 6 C pz + + Vector 122 Occ=0.000000D+00 E= 4.904924D-01 + MO Center= 1.9D-05, -5.0D-05, -2.6D-06, r^2= 4.1D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 232 -0.115517 1.088459 7 C py 257 0.118944 -1.062322 10 C pz + 227 -0.100186 0.938962 7 C s 217 -0.091915 0.868243 6 C px + 254 -0.078878 0.700293 10 C pz 233 -0.072584 0.682067 7 C pz + 213 0.070614 -0.669353 6 C s 218 -0.055880 0.566164 6 C py + 251 0.064936 -0.555050 10 C s 219 -0.048296 0.420557 6 C pz + + Vector 123 Occ=0.000000D+00 E= 5.113159D-01 + MO Center= 1.6D-06, -2.3D-06, -4.5D-07, r^2= 1.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 0.497655 -1.240010 10 C s 231 0.377683 -0.940028 7 C px + 232 -0.294054 0.739203 7 C py 233 -0.239374 0.602338 7 C pz + 140 -0.234261 0.586501 1 Ra py 213 0.234750 -0.585217 6 C s + 143 0.228712 -0.570922 1 Ra py 227 -0.221628 0.556661 7 C s + 185 -0.194402 0.483499 4 O s 226 0.156424 -0.390886 7 C s + + Vector 124 Occ=0.000000D+00 E= 5.113159D-01 + MO Center= 5.7D-01, -2.3D+00, -4.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 -1.336143 0.002859 10 C s 100 -1.013060 0.002558 7 C px + 101 0.795543 0.000721 7 C py 102 0.648159 0.000806 7 C pz + 9 0.631555 -0.000312 1 Ra py 82 -0.630543 0.001242 6 C s + 12 -0.615029 0.000929 1 Ra py 96 0.599158 0.000368 7 C s + 54 0.521116 -0.001448 4 O s 95 -0.421023 0.000483 7 C s + + Vector 125 Occ=0.000000D+00 E= 5.419819D-01 + MO Center= -5.4D-05, -1.4D-04, 5.7D-06, r^2= 6.8D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 255 1.026438 1.861725 10 C px 256 -0.617346 -1.119448 10 C py + 227 -0.572696 -1.068569 7 C s 199 0.483831 0.874427 5 O s + 140 -0.316872 -0.582929 1 Ra py 231 0.315575 0.576324 7 C px + 257 -0.285364 -0.528218 10 C pz 253 0.236802 0.423476 10 C py + 252 -0.225053 -0.409345 10 C px 218 0.207117 0.337393 6 C py + + Vector 126 Occ=0.000000D+00 E= 5.419819D-01 + MO Center= -1.0D+00, -2.1D+00, 2.3D-02, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 124 -2.125580 0.038786 10 C px 125 1.278179 -0.023189 10 C py + 96 1.211811 -0.036517 7 C s 68 -0.999218 0.016721 5 O s + 9 0.663292 -0.016060 1 Ra py 100 -0.656920 0.013891 7 C px + 126 0.600156 -0.016086 10 C pz 122 -0.485151 0.005941 10 C py + 121 0.467044 -0.009077 10 C px 87 -0.395733 -0.011259 6 C py + + Vector 127 Occ=0.000000D+00 E= 5.462709D-01 + MO Center= 6.6D-06, -9.1D-06, 4.2D-07, r^2= 6.2D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 1.894535 0.592930 7 C s 218 1.806485 0.546805 6 C py + 217 0.916595 0.281738 6 C px 157 -0.810975 -0.245675 2 O s + 251 -0.796392 -0.243573 10 C s 255 -0.752893 -0.251218 10 C px + 257 0.743007 0.235288 10 C pz 231 -0.657647 -0.209879 7 C px + 213 0.568831 0.174037 6 C s 139 -0.528069 -0.163788 1 Ra px + + Vector 128 Occ=0.000000D+00 E= 5.462709D-01 + MO Center= 1.2D+00, -1.5D+00, -2.0D-02, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -1.984612 0.046304 7 C s 87 -1.887244 0.026306 6 C py + 86 -0.958758 0.017474 6 C px 26 0.847285 -0.012003 2 O s + 120 0.832689 -0.014012 10 C s 124 0.792996 -0.033380 10 C px + 126 -0.779094 0.020803 10 C pz 100 0.690036 -0.019972 7 C px + 82 -0.594774 0.010068 6 C s 8 0.552767 -0.011483 1 Ra px + + Vector 129 Occ=0.000000D+00 E= 5.628895D-01 + MO Center= 1.4D+00, -1.4D+00, 1.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 88 1.714364 0.016330 6 C pz 96 1.137670 0.003952 7 C s + 85 -0.848197 -0.008316 6 C pz 40 -0.807210 -0.007232 3 O s + 86 0.743411 0.003447 6 C px 125 0.590181 0.002351 10 C py + 87 0.485100 0.003486 6 C py 114 0.392282 0.002920 9 H s + 26 0.337029 0.004139 2 O s 124 -0.331343 0.002542 10 C px + + Vector 130 Occ=0.000000D+00 E= 5.628895D-01 + MO Center= 1.0D-03, -9.9D-04, 1.4D-04, r^2= 4.9D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 219 0.023857 1.714276 6 C pz 227 0.008947 1.137641 7 C s + 216 -0.012040 -0.848153 6 C pz 171 -0.010776 -0.807170 3 O s + 217 0.006711 0.743389 6 C px 256 0.004942 0.590165 10 C py + 218 0.005616 0.485080 6 C py 245 0.004643 0.392265 9 H s + 157 0.005619 0.337008 2 O s 255 0.001087 -0.331351 10 C px + + Vector 131 Occ=0.000000D+00 E= 6.078559D-01 + MO Center= 1.4D-05, -4.2D-05, -4.9D-06, r^2= 2.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 231 0.488362 -1.120288 7 C px 251 0.455991 -1.049752 10 C s + 255 0.414623 -0.959799 10 C px 240 -0.367562 0.846031 8 H s + 218 0.344421 -0.801735 6 C py 245 0.304280 -0.701479 9 H s + 140 0.264334 -0.624438 1 Ra py 253 -0.258580 0.602137 10 C py + 143 -0.226609 0.534546 1 Ra py 219 0.227616 -0.524909 6 C pz + + Vector 132 Occ=0.000000D+00 E= 6.078559D-01 + MO Center= 4.6D-02, -2.5D+00, -2.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 100 1.222091 -0.005985 7 C px 120 1.144505 -0.004119 10 C s + 124 1.045526 -0.001658 10 C px 109 -0.922420 0.003377 8 H s + 87 0.872585 0.000379 6 C py 114 0.764627 -0.002359 9 H s + 9 0.678071 0.003897 1 Ra py 122 -0.655311 -0.000371 10 C py + 12 -0.580588 -0.003035 1 Ra py 88 0.572132 -0.001698 6 C pz + + Vector 133 Occ=0.000000D+00 E= 6.283084D-01 + MO Center= 3.8D-01, -2.6D+00, -3.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 114 1.393883 0.013029 9 H s 125 -1.331822 -0.028301 10 C py + 109 -1.179351 -0.009059 8 H s 102 0.974826 0.010520 7 C pz + 12 0.796491 0.011629 1 Ra py 54 -0.758542 -0.015039 4 O s + 9 -0.749911 -0.012213 1 Ra py 2 0.721717 0.005123 1 Ra s + 87 -0.707518 0.006582 6 C py 4 -0.705967 -0.004719 1 Ra s + + Vector 134 Occ=0.000000D+00 E= 6.283084D-01 + MO Center= -2.7D-05, -1.8D-03, -2.4D-04, r^2= 7.7D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 245 -0.460868 1.315553 9 H s 256 0.425438 -1.262360 10 C py + 240 0.391784 -1.112410 8 H s 233 -0.320988 0.920523 7 C pz + 143 -0.259413 0.753152 1 Ra py 185 0.243324 -0.718614 4 O s + 140 0.243053 -0.709536 1 Ra py 133 -0.240152 0.680608 1 Ra s + 218 0.246343 -0.663280 6 C py 135 0.235187 -0.665657 1 Ra s + + Vector 135 Occ=0.000000D+00 E= 6.350271D-01 + MO Center= 9.9D-01, -1.8D+00, -1.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 87 -2.246852 -0.002089 6 C py 100 -2.046657 -0.005337 7 C px + 82 1.705408 -0.000032 6 C s 101 -1.552770 -0.005974 7 C py + 125 1.547266 0.016254 10 C py 96 -1.403007 -0.004572 7 C s + 88 -1.333903 -0.009789 6 C pz 54 0.772659 0.009154 4 O s + 8 0.717271 -0.014123 1 Ra px 11 -0.624986 0.012823 1 Ra px + + Vector 136 Occ=0.000000D+00 E= 6.350271D-01 + MO Center= 4.3D-05, -5.6D-04, -9.0D-05, r^2= 2.6D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 218 2.066533 -0.881924 6 C py 231 1.881059 -0.806504 7 C px + 213 -1.569175 0.667911 6 C s 232 1.426380 -0.613655 7 C py + 256 -1.417289 0.620957 10 C py 227 1.289130 -0.553708 7 C s + 219 1.223504 -0.531443 6 C pz 185 -0.707346 0.311043 4 O s + 139 -0.665500 0.267931 1 Ra px 142 0.580078 -0.232984 1 Ra px + + Vector 137 Occ=0.000000D+00 E= 6.683477D-01 + MO Center= 8.2D-01, -2.7D+00, -7.8D-01, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 114 1.533663 -0.003568 9 H s 109 1.482654 -0.007030 8 H s + 101 1.392328 -0.005376 7 C py 113 -0.696811 0.002943 9 H s + 102 0.668465 0.000854 7 C pz 9 0.657156 -0.001814 1 Ra py + 82 -0.642357 0.002060 6 C s 87 0.615262 0.000313 6 C py + 100 -0.553627 0.003407 7 C px 124 -0.529773 0.000415 10 C px + + Vector 138 Occ=0.000000D+00 E= 6.683477D-01 + MO Center= 3.2D-06, -7.5D-06, -9.8D-07, r^2= 4.3D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 245 0.748581 -1.338567 9 H s 240 0.726813 -1.292306 8 H s + 232 0.681462 -1.214173 7 C py 244 -0.341268 0.607528 9 H s + 233 0.324173 -0.584601 7 C pz 140 0.321007 -0.573422 1 Ra py + 213 -0.314028 0.560369 6 C s 218 0.298785 -0.537842 6 C py + 231 -0.272077 0.482170 7 C px 255 -0.257868 0.462778 10 C px + + Vector 139 Occ=0.000000D+00 E= 6.903249D-01 + MO Center= 3.1D-01, -2.2D+00, -2.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 102 -2.532040 -0.001870 7 C pz 101 1.582100 0.001113 7 C py + 88 1.562862 0.001616 6 C pz 125 -1.367108 -0.004089 10 C py + 114 -1.111617 -0.002485 9 H s 87 -0.926204 0.001708 6 C py + 26 0.827905 0.000386 2 O s 126 0.802961 -0.000941 10 C pz + 109 0.797461 -0.000827 8 H s 40 -0.733599 -0.000709 3 O s + + Vector 140 Occ=0.000000D+00 E= 6.903249D-01 + MO Center= 5.8D-06, -1.4D-05, -6.6D-07, r^2= 9.0D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 233 -0.850347 -2.384983 7 C pz 232 0.531272 1.490233 7 C py + 219 0.525298 1.471938 6 C pz 256 -0.462024 -1.286676 10 C py + 245 -0.374887 -1.046498 9 H s 218 -0.308798 -0.873213 6 C py + 157 0.277827 0.779897 2 O s 257 0.268217 0.756840 10 C pz + 240 0.266481 0.751620 8 H s 171 -0.246525 -0.690936 3 O s + + Vector 141 Occ=0.000000D+00 E= 7.132749D-01 + MO Center= -1.1D-02, -1.8D+00, -1.4D-01, r^2= 4.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 3.068077 -0.013836 10 C s 82 1.658151 -0.005352 6 C s + 100 1.224381 -0.004820 7 C px 9 1.142489 -0.000294 1 Ra py + 119 -0.987918 0.006096 10 C s 81 -0.978830 0.002916 6 C s + 54 -0.849157 0.001661 4 O s 87 0.807029 -0.000221 6 C py + 12 -0.775794 0.000156 1 Ra py 124 0.722364 -0.007110 10 C px + + Vector 142 Occ=0.000000D+00 E= 7.132749D-01 + MO Center= 2.1D-05, -2.3D-05, -3.2D-06, r^2= 2.5D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 1.644060 -2.590435 10 C s 213 0.886737 -1.401139 6 C s + 231 0.655503 -1.034141 7 C px 140 0.608101 -0.967210 1 Ra py + 250 -0.530775 0.833244 10 C s 212 -0.523247 0.827242 6 C s + 185 -0.453194 0.718113 4 O s 218 0.429560 -0.683209 6 C py + 143 -0.412887 0.656796 1 Ra py 255 0.390348 -0.607856 10 C px + + Vector 143 Occ=0.000000D+00 E= 8.388584D-01 + MO Center= 6.7D-01, -1.7D+00, 2.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 3.105558 -0.055444 6 C s 120 -2.463780 0.048538 10 C s + 100 -1.356334 0.024846 7 C px 124 -1.060952 0.017342 10 C px + 46 0.964374 -0.016185 3 O pz 40 -0.899145 0.014738 3 O s + 81 -0.755839 0.013514 6 C s 101 -0.662959 0.013082 7 C py + 119 0.590862 -0.009533 10 C s 87 -0.569077 0.011626 6 C py + + Vector 144 Occ=0.000000D+00 E= 8.388584D-01 + MO Center= 1.6D-05, -2.9D-05, 7.2D-06, r^2= 1.7D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 1.207817 2.861599 6 C s 251 -0.954054 -2.272080 10 C s + 231 -0.526930 -1.250042 7 C px 255 -0.414088 -0.976960 10 C px + 177 0.376009 0.888199 3 O pz 171 -0.350897 -0.827979 3 O s + 212 -0.293943 -0.696471 6 C s 232 -0.256699 -0.611385 7 C py + 250 0.230727 0.544035 10 C s 218 -0.219985 -0.524966 6 C py + + Vector 145 Occ=0.000000D+00 E= 8.638182D-01 + MO Center= -3.0D-01, -2.5D+00, -1.9D-01, r^2= 6.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 -1.557685 0.110376 10 C s 82 1.359322 -0.096227 6 C s + 100 -1.201374 0.085444 7 C px 119 1.086757 -0.075489 10 C s + 124 -0.923930 0.064978 10 C px 59 -0.788355 0.053552 4 O py + 88 -0.715003 0.051833 6 C pz 96 -0.695695 0.048321 7 C s + 114 0.680601 -0.046698 9 H s 102 0.606848 -0.041958 7 C pz + + Vector 146 Occ=0.000000D+00 E= 8.638182D-01 + MO Center= -4.4D-04, -3.4D-03, -2.2D-04, r^2= 1.7D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -0.237423 1.543436 10 C s 213 0.207096 -1.346896 6 C s + 231 -0.183429 1.190359 7 C px 250 0.164132 -1.076941 10 C s + 255 -0.140337 0.915518 10 C px 190 -0.117859 0.781332 4 O py + 219 -0.110146 0.708367 6 C pz 227 -0.105067 0.689411 7 C s + 245 0.102214 -0.674501 9 H s 233 0.091457 -0.601382 7 C pz + + Vector 147 Occ=0.000000D+00 E= 9.099140D-01 + MO Center= -1.2D-01, -1.9D+00, 2.3D-01, r^2= 5.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 -1.856499 0.029762 10 C s 82 1.109920 -0.012936 6 C s + 96 0.906560 -0.007314 7 C s 81 -0.807490 0.007633 6 C s + 59 0.695306 -0.004712 4 O py 4 0.632200 -0.003196 1 Ra s + 46 -0.586531 0.004996 3 O pz 2 -0.572313 0.000763 1 Ra s + 86 -0.542464 0.003808 6 C px 12 -0.538873 -0.003378 1 Ra py + + Vector 148 Occ=0.000000D+00 E= 9.099140D-01 + MO Center= -4.6D-05, -3.4D-04, -2.8D-05, r^2= 1.9D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 0.225536 1.842988 10 C s 213 -0.139649 -1.101176 6 C s + 227 -0.117284 -0.898971 7 C s 212 0.103359 0.800884 6 C s + 190 -0.090843 -0.689362 4 O py 135 -0.083675 -0.626646 1 Ra s + 177 0.075620 0.581657 3 O pz 133 0.077859 0.566992 1 Ra s + 217 0.070743 0.537845 6 C px 143 0.077368 0.533300 1 Ra py + + Vector 149 Occ=0.000000D+00 E= 9.315802D-01 + MO Center= 8.4D-05, -3.6D-04, -4.2D-05, r^2= 2.3D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -1.497649 1.156970 6 C s 218 -0.911976 0.710991 6 C py + 177 -0.904224 0.700226 3 O pz 163 0.825962 -0.642949 2 O pz + 251 -0.777218 0.599082 10 C s 140 -0.715675 0.542486 1 Ra py + 139 0.696033 -0.548920 1 Ra px 171 0.658749 -0.510173 3 O s + 157 0.636238 -0.494110 2 O s 162 -0.526297 0.409549 2 O py + + Vector 150 Occ=0.000000D+00 E= 9.315802D-01 + MO Center= 1.4D+00, -7.3D-01, -5.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -1.892195 0.033638 6 C s 87 -1.156274 0.015437 6 C py + 46 -1.143493 0.018989 3 O pz 32 1.046604 -0.014748 2 O pz + 120 -0.981135 0.018500 10 C s 9 -0.897718 0.024183 1 Ra py + 8 0.886413 -0.006880 1 Ra px 40 0.833088 -0.013802 3 O s + 26 0.805477 -0.012261 2 O s 31 -0.666805 0.009502 2 O py + + Vector 151 Occ=0.000000D+00 E= 9.612609D-01 + MO Center= -6.9D-01, -2.0D+00, 8.6D-02, r^2= 4.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 1.525549 -0.023402 10 C s 82 -1.500584 0.018749 6 C s + 74 0.754011 -0.008850 5 O pz 60 -0.624625 0.006438 4 O pz + 86 0.587221 -0.004955 6 C px 101 0.564000 -0.003110 7 C py + 57 0.520449 -0.005353 4 O pz 58 -0.493851 0.006104 4 O px + 71 -0.490613 0.005187 5 O pz 124 0.481678 -0.003072 10 C px + + Vector 152 Occ=0.000000D+00 E= 9.612609D-01 + MO Center= -1.1D-04, -3.1D-04, 1.7D-06, r^2= 1.4D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 1.424191 -0.547293 10 C s 213 -1.399291 0.542299 6 C s + 205 0.702901 -0.273023 5 O pz 191 -0.581952 0.227002 4 O pz + 217 0.546693 -0.214427 6 C px 232 0.524461 -0.207477 7 C py + 188 0.484888 -0.189153 4 O pz 189 -0.460490 0.178536 4 O px + 202 -0.457144 0.178179 5 O pz 255 0.448065 -0.176808 10 C px + + Vector 153 Occ=0.000000D+00 E= 9.817461D-01 + MO Center= 1.2D+00, -9.1D-01, -2.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 32 1.016267 -0.153901 2 O pz 100 -0.575706 0.086912 7 C px + 82 0.553148 -0.077900 6 C s 46 0.537708 -0.080910 3 O pz + 29 -0.507557 0.076775 2 O pz 120 -0.496398 0.080084 10 C s + 96 -0.492820 0.073416 7 C s 87 -0.490795 0.073953 6 C py + 44 -0.464324 0.072337 3 O px 10 -0.456843 0.069434 1 Ra pz + + Vector 154 Occ=0.000000D+00 E= 9.817461D-01 + MO Center= 3.4D-02, -2.4D-02, -5.9D-03, r^2= 1.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 163 0.854288 -0.571555 2 O pz 231 -0.483763 0.323982 7 C px + 213 0.461028 -0.315427 6 C s 177 0.451655 -0.302794 3 O pz + 160 -0.426600 0.285519 2 O pz 251 -0.420590 0.275552 10 C s + 227 -0.413451 0.278063 7 C s 218 -0.412318 0.276301 6 C py + 175 -0.391680 0.259646 3 O px 141 -0.384197 0.256747 1 Ra pz + + Vector 155 Occ=0.000000D+00 E= 9.952838D-01 + MO Center= -1.7D-05, -9.6D-05, 4.8D-06, r^2= 5.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.881971 1.685221 6 C s 140 0.637850 1.208423 1 Ra py + 251 0.549643 1.063747 10 C s 256 0.492101 0.938287 10 C py + 232 -0.480028 -0.913241 7 C py 143 -0.469852 -0.886962 1 Ra py + 133 -0.444481 -0.844327 1 Ra s 204 0.428411 0.801509 5 O py + 203 -0.409609 -0.792855 5 O px 217 -0.331390 -0.621015 6 C px + + Vector 156 Occ=0.000000D+00 E= 9.952838D-01 + MO Center= -2.0D-01, -1.4D+00, 4.2D-02, r^2= 5.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 1.902031 -0.011057 6 C s 9 1.366429 -0.003147 1 Ra py + 120 1.197284 -0.013229 10 C s 125 1.059490 -0.005235 10 C py + 101 -1.031707 0.004157 7 C py 12 -1.003723 0.000825 1 Ra py + 2 -0.954170 0.003246 1 Ra s 73 0.908816 0.002634 5 O py + 72 -0.892356 0.009915 5 O px 86 -0.703901 -0.001559 6 C px + + Vector 157 Occ=0.000000D+00 E= 1.032552D+00 + MO Center= 1.7D-01, -1.9D+00, 3.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 1.583992 -0.009321 7 C s 82 -1.486755 0.020996 6 C s + 45 -0.725829 0.008845 3 O py 87 0.695133 -0.004027 6 C py + 31 -0.690574 0.006692 2 O py 125 -0.602524 0.008842 10 C py + 58 -0.542389 0.008022 4 O px 44 -0.529671 0.005115 3 O px + 114 -0.484992 0.003784 9 H s 59 0.482154 -0.010206 4 O py + + Vector 158 Occ=0.000000D+00 E= 1.032552D+00 + MO Center= 3.4D-05, -1.4D-04, 4.1D-05, r^2= 7.7D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -1.471777 0.585654 7 C s 213 1.386024 -0.538349 6 C s + 176 0.676125 -0.264123 3 O py 218 -0.645863 0.257072 6 C py + 162 0.642638 -0.252891 2 O py 256 0.561827 -0.217863 10 C py + 189 0.505777 -0.196061 4 O px 175 0.492897 -0.193984 3 O px + 245 0.450983 -0.178455 9 H s 190 -0.450761 0.171437 4 O py + + Vector 159 Occ=0.000000D+00 E= 1.044970D+00 + MO Center= 1.3D+00, -9.6D-01, 7.5D-01, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -1.214178 -0.003873 6 C s 45 -1.087408 -0.003703 3 O py + 96 0.949398 0.005797 7 C s 42 0.692603 0.002444 3 O py + 9 -0.679410 -0.001682 1 Ra py 87 0.623692 0.001072 6 C py + 44 0.535468 0.003942 3 O px 12 0.523916 0.001145 1 Ra py + 100 0.410330 0.000061 7 C px 41 -0.389894 -0.002599 3 O px + + Vector 160 Occ=0.000000D+00 E= 1.044970D+00 + MO Center= 1.1D-03, -8.2D-04, 6.3D-04, r^2= 5.7D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.626569 1.040026 6 C s 176 0.561351 0.931318 3 O py + 227 -0.492307 -0.811803 7 C s 173 -0.357615 -0.593141 3 O py + 140 0.350189 0.582210 1 Ra py 218 -0.321065 -0.534705 6 C py + 175 -0.278242 -0.457518 3 O px 143 -0.269912 -0.449040 1 Ra py + 231 -0.210677 -0.352116 7 C px 172 0.202366 0.333275 3 O px + + Vector 161 Occ=0.000000D+00 E= 1.064312D+00 + MO Center= -5.8D-01, -2.2D+00, -2.5D-02, r^2= 5.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 1.385693 -0.003631 6 C s 96 -1.337859 -0.008530 7 C s + 31 0.684115 -0.015360 2 O py 58 -0.670695 0.007172 4 O px + 59 0.659911 -0.003400 4 O py 120 0.618258 -0.000181 10 C s + 88 -0.595663 0.005701 6 C pz 73 0.593910 0.014425 5 O py + 2 -0.550465 0.001205 1 Ra s 60 0.528494 -0.001835 4 O pz + + Vector 162 Occ=0.000000D+00 E= 1.064312D+00 + MO Center= -2.5D-05, -1.3D-04, 4.6D-06, r^2= 7.6D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -1.098603 -0.844528 6 C s 227 1.067990 0.805814 7 C s + 162 -0.534139 -0.427721 2 O py 189 0.528451 0.413065 4 O px + 190 -0.522176 -0.403518 4 O py 251 -0.491041 -0.375662 10 C s + 219 0.469738 0.366323 6 C pz 204 -0.480570 -0.349271 5 O py + 133 0.436564 0.335300 1 Ra s 191 -0.418727 -0.322455 4 O pz + + Vector 163 Occ=0.000000D+00 E= 1.083212D+00 + MO Center= -6.8D-01, -2.2D+00, -1.1D-02, r^2= 4.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 126 1.010141 0.012744 10 C pz 60 -0.972399 -0.011787 4 O pz + 74 -0.829194 -0.009177 5 O pz 31 0.572399 -0.004704 2 O py + 96 0.565703 0.002924 7 C s 71 0.499519 0.005604 5 O pz + 82 0.479720 -0.009120 6 C s 57 0.467248 0.005576 4 O pz + 120 -0.458807 -0.001151 10 C s 58 -0.449474 0.001255 4 O px + + Vector 164 Occ=0.000000D+00 E= 1.083212D+00 + MO Center= -2.2D-04, -7.2D-04, 2.5D-05, r^2= 3.2D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 257 0.014574 -1.010116 10 C pz 191 -0.014511 0.972362 4 O pz + 205 -0.013248 0.829139 5 O pz 162 0.020180 -0.572063 2 O py + 227 0.012374 -0.565575 7 C s 202 0.007905 -0.499488 5 O pz + 213 0.022088 -0.479298 6 C s 188 0.007060 -0.467228 4 O pz + 251 -0.011255 0.458670 10 C s 189 -0.013408 0.449275 4 O px + + Vector 165 Occ=0.000000D+00 E= 1.102747D+00 + MO Center= 8.4D-01, -1.3D+00, 1.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -0.936381 0.007399 6 C s 9 -0.837551 -0.007565 1 Ra py + 44 0.773254 0.002788 3 O px 2 0.710402 -0.000365 1 Ra s + 31 -0.702052 0.012023 2 O py 12 0.597775 0.005579 1 Ra py + 101 -0.502968 -0.003220 7 C py 73 -0.457077 -0.017167 5 O py + 28 0.428008 -0.004832 2 O py 92 0.412425 0.001333 6 C d 1 + + Vector 166 Occ=0.000000D+00 E= 1.102747D+00 + MO Center= -8.0D-06, -5.4D-05, -1.4D-06, r^2= 2.5D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -0.190469 -0.916835 6 C s 140 -0.184229 -0.817073 1 Ra py + 175 0.165985 0.755234 3 O px 133 0.149632 0.694465 1 Ra s + 162 -0.136474 -0.688764 2 O py 143 0.131663 0.583121 1 Ra py + 232 -0.109341 -0.490950 7 C py 204 -0.113284 -0.443149 5 O py + 159 0.085644 0.419380 2 O py 223 0.088379 0.402847 6 C d 1 + + Vector 167 Occ=0.000000D+00 E= 1.135710D+00 + MO Center= 1.5D-03, -5.3D-03, -1.8D-03, r^2= 3.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 218 0.230019 -1.191203 6 C py 227 0.318971 -1.097740 7 C s + 204 -0.248887 0.990947 5 O py 161 -0.163231 0.944071 2 O px + 139 -0.200746 0.894348 1 Ra px 233 0.150065 -0.798856 7 C pz + 219 -0.149490 0.765690 6 C pz 142 0.163837 -0.718992 1 Ra px + 145 0.153086 -0.668379 1 Ra d -2 162 0.146603 -0.663549 2 O py + + Vector 168 Occ=0.000000D+00 E= 1.135710D+00 + MO Center= 6.1D-01, -7.6D-01, -3.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 87 1.198030 -0.191305 6 C py 96 1.107498 -0.283238 7 C s + 73 -0.998490 0.216651 5 O py 30 -0.948864 0.132559 2 O px + 8 -0.900382 0.171665 1 Ra px 102 0.803298 -0.124105 7 C pz + 88 -0.770131 0.124604 6 C pz 11 0.723923 -0.140456 1 Ra px + 14 0.672988 -0.131351 1 Ra d -2 31 0.667950 -0.125028 2 O py + + Vector 169 Occ=0.000000D+00 E= 1.150645D+00 + MO Center= 4.6D-06, -6.8D-04, -1.2D-04, r^2= 3.3D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 259 -0.072852 0.572747 10 C d -1 204 -0.100392 0.523001 5 O py + 139 -0.070704 0.403158 1 Ra px 256 0.034003 -0.385072 10 C py + 232 -0.042528 0.374679 7 C py 251 0.006664 -0.365841 10 C s + 205 0.052238 -0.356160 5 O pz 219 0.021901 -0.339256 6 C pz + 217 0.050878 -0.328181 6 C px 255 0.044281 -0.328021 10 C px + + Vector 170 Occ=0.000000D+00 E= 1.150645D+00 + MO Center= -9.1D-02, -1.9D+00, -1.6D-01, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 128 0.577343 0.004683 10 C d -1 73 0.531744 -0.029285 5 O py + 8 0.409000 -0.015951 1 Ra px 125 -0.386151 -0.017990 10 C py + 101 0.376997 0.008148 7 C py 120 -0.363425 -0.042501 10 C s + 74 -0.359949 0.003960 5 O pz 88 -0.339125 -0.023834 6 C pz + 86 -0.332040 0.006368 6 C px 124 -0.330996 -0.000148 10 C px + + Vector 171 Occ=0.000000D+00 E= 1.169239D+00 + MO Center= 5.8D-01, -1.4D+00, -1.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 2.906471 -0.140795 7 C s 120 -1.678813 0.054073 10 C s + 82 -1.610021 0.019813 6 C s 95 -1.037210 0.039224 7 C s + 9 -0.876275 -0.006992 1 Ra py 73 -0.819862 0.049583 5 O py + 2 0.790952 0.008901 1 Ra s 125 -0.629132 0.002777 10 C py + 30 0.594666 0.034281 2 O px 12 0.582204 0.005747 1 Ra py + + Vector 172 Occ=0.000000D+00 E= 1.169239D+00 + MO Center= 2.8D-04, -5.0D-04, -1.2D-04, r^2= 2.6D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -0.797263 2.798529 7 C s 251 0.433969 -1.622654 10 C s + 213 0.384980 -1.563441 6 C s 226 0.273781 -1.001193 7 C s + 140 0.192220 -0.854961 1 Ra py 204 0.234503 -0.787173 5 O py + 133 -0.170981 0.772302 1 Ra s 256 0.145599 -0.612059 10 C py + 161 -0.101681 0.586910 2 O px 143 -0.126640 0.568293 1 Ra py + + Vector 173 Occ=0.000000D+00 E= 1.210086D+00 + MO Center= 3.2D-01, -1.6D+00, -1.7D-01, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 1.017595 -0.041641 5 O py 9 0.948608 -0.016052 1 Ra py + 102 0.850093 -0.022076 7 C pz 124 -0.824459 0.026494 10 C px + 125 0.753358 -0.020779 10 C py 12 -0.691867 0.011704 1 Ra py + 87 0.688158 -0.000339 6 C py 2 -0.668808 -0.000561 1 Ra s + 6 0.509966 -0.006268 1 Ra py 72 0.507989 -0.013222 5 O px + + Vector 174 Occ=0.000000D+00 E= 1.210086D+00 + MO Center= 6.6D-05, -8.5D-05, -1.5D-05, r^2= 5.0D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 204 0.591536 -0.829047 5 O py 140 0.532375 -0.785297 1 Ra py + 233 0.483525 -0.699535 7 C pz 255 -0.473200 0.675659 10 C px + 256 0.429520 -0.619267 10 C py 143 -0.388285 0.572758 1 Ra py + 218 0.376743 -0.575870 6 C py 133 -0.365403 0.560165 1 Ra s + 137 0.284225 -0.423462 1 Ra py 203 0.288965 -0.418003 5 O px + + Vector 175 Occ=0.000000D+00 E= 1.237960D+00 + MO Center= 1.6D-01, -1.9D+00, 2.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -2.191349 0.068584 7 C s 120 1.089526 -0.036491 10 C s + 124 0.719097 -0.019377 10 C px 95 0.621153 -0.020344 7 C s + 128 0.551887 -0.016836 10 C d -1 92 -0.534072 0.016741 6 C d 1 + 101 -0.511898 0.018077 7 C py 82 0.487552 -0.020349 6 C s + 100 0.446195 -0.013556 7 C px 88 -0.340801 0.012815 6 C pz + + Vector 176 Occ=0.000000D+00 E= 1.237960D+00 + MO Center= 9.6D-06, -9.3D-05, 1.7D-07, r^2= 3.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -2.035950 0.813401 7 C s 251 1.013219 -0.402226 10 C s + 255 0.666851 -0.269788 10 C px 226 0.577465 -0.229736 7 C s + 259 0.512575 -0.205254 10 C d -1 223 -0.496209 0.198217 6 C d 1 + 232 -0.476419 0.188125 7 C py 213 0.455013 -0.176308 6 C s + 231 0.414390 -0.165997 7 C px 219 -0.317493 0.124532 6 C pz + + Vector 177 Occ=0.000000D+00 E= 1.264203D+00 + MO Center= 2.9D-01, -2.1D+00, -1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 4.029739 -0.170940 7 C s 124 -1.252192 0.049491 10 C px + 120 -1.211977 0.054675 10 C s 95 -1.087182 0.047094 7 C s + 82 -1.001227 0.050410 6 C s 125 0.934836 -0.035516 10 C py + 86 0.662018 -0.026538 6 C px 102 0.608955 -0.022162 7 C pz + 72 0.597008 -0.022483 5 O px 87 0.562821 -0.018215 6 C py + + Vector 178 Occ=0.000000D+00 E= 1.264203D+00 + MO Center= 5.5D-06, -3.9D-05, -2.7D-06, r^2= 1.5D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -1.054095 3.893186 7 C s 255 0.324010 -1.210558 10 C px + 251 0.320212 -1.170189 10 C s 226 0.285336 -1.050127 7 C s + 213 0.269643 -0.965551 6 C s 256 -0.240496 0.904070 10 C py + 217 -0.171663 0.639925 6 C px 233 -0.155710 0.589128 7 C pz + 203 -0.153393 0.577404 5 O px 218 -0.141702 0.544995 6 C py + + Vector 179 Occ=0.000000D+00 E= 1.336722D+00 + MO Center= 1.2D-01, -2.3D+00, -3.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -3.147913 0.084816 7 C s 120 1.384713 -0.039114 10 C s + 124 1.077158 -0.027712 10 C px 95 0.805937 -0.022107 7 C s + 100 0.734012 -0.019444 7 C px 126 -0.716950 0.019150 10 C pz + 82 0.686719 -0.022309 6 C s 86 -0.611995 0.015686 6 C px + 125 -0.523265 0.012543 10 C py 130 0.502224 -0.013575 10 C d 1 + + Vector 180 Occ=0.000000D+00 E= 1.336722D+00 + MO Center= 2.1D-06, -2.5D-05, -4.1D-06, r^2= 9.2D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 1.480736 -2.779203 7 C s 251 -0.652965 1.221718 10 C s + 255 -0.505508 0.951577 10 C px 226 -0.379453 0.711364 7 C s + 231 -0.344971 0.648187 7 C px 257 0.337094 -0.633049 10 C pz + 213 -0.326429 0.604586 6 C s 217 0.287155 -0.540672 6 C px + 256 0.244745 -0.462670 10 C py 261 -0.236278 0.443379 10 C d 1 + + Vector 181 Occ=0.000000D+00 E= 1.453203D+00 + MO Center= 3.0D-06, -6.7D-06, -2.3D-07, r^2= 3.5D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -0.991919 -1.121244 7 C s 251 0.701542 0.799870 10 C s + 232 -0.678784 -0.767756 7 C py 233 -0.672042 -0.761531 7 C pz + 255 0.647995 0.735731 10 C px 231 0.507340 0.576114 7 C px + 171 -0.454017 -0.515198 3 O s 219 0.418205 0.474998 6 C pz + 213 0.410406 0.461434 6 C s 224 0.380364 0.432163 6 C d 2 + + Vector 182 Occ=0.000000D+00 E= 1.453203D+00 + MO Center= 7.2D-01, -2.1D+00, -1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 1.496738 -0.029471 7 C s 120 -1.063627 0.025491 10 C s + 101 1.024587 -0.020488 7 C py 102 1.015440 -0.021232 7 C pz + 124 -0.980172 0.021455 10 C px 100 -0.767474 0.016853 7 C px + 40 0.686542 -0.014835 3 O s 88 -0.632711 0.013961 6 C pz + 82 -0.617450 0.010514 6 C s 93 -0.575567 0.012797 6 C d 2 + + Vector 183 Occ=0.000000D+00 E= 1.505472D+00 + MO Center= 5.4D-01, -2.2D+00, -3.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -2.360208 -0.013128 6 C s 96 1.461838 0.009206 7 C s + 101 1.341844 0.008652 7 C py 120 0.923878 0.006095 10 C s + 86 0.812477 0.004614 6 C px 88 0.782602 0.002587 6 C pz + 119 -0.652006 -0.003038 10 C s 124 0.634700 -0.000783 10 C px + 95 -0.542598 -0.003321 7 C s 26 0.528047 0.002497 2 O s + + Vector 184 Occ=0.000000D+00 E= 1.505472D+00 + MO Center= 8.0D-07, -1.1D-06, -2.8D-07, r^2= 1.6D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -1.154739 -2.058478 6 C s 227 0.716150 1.274436 7 C s + 232 0.657541 1.169727 7 C py 251 0.452847 0.805306 10 C s + 217 0.397589 0.708564 6 C px 219 0.381345 0.683410 6 C pz + 250 -0.318481 -0.568939 10 C s 255 0.306756 0.555649 10 C px + 226 -0.265733 -0.473085 7 C s 157 0.257964 0.460754 2 O s + + Vector 185 Occ=0.000000D+00 E= 1.556292D+00 + MO Center= 1.6D-05, -4.7D-05, -5.9D-06, r^2= 1.8D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -0.126615 -2.213018 7 C s 218 -0.087960 -1.517870 6 C py + 213 0.070652 1.297351 6 C s 217 -0.058642 -1.035889 6 C px + 157 0.052384 0.887600 2 O s 212 -0.038874 -0.689537 6 C s + 256 -0.040376 -0.686753 10 C py 185 -0.038219 -0.654139 4 O s + 233 -0.030283 -0.526798 7 C pz 221 0.024689 0.421169 6 C d -1 + + Vector 186 Occ=0.000000D+00 E= 1.556292D+00 + MO Center= 7.6D-01, -2.0D+00, -2.5D-01, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 2.216414 -0.031449 7 C s 87 1.520279 -0.020456 6 C py + 82 -1.299087 0.022002 6 C s 86 1.037434 -0.015344 6 C px + 26 -0.889076 0.011016 2 O s 81 0.690554 -0.010375 6 C s + 125 0.687884 -0.008678 10 C py 54 0.655199 -0.008505 4 O s + 102 0.527617 -0.007344 7 C pz 90 -0.421857 0.005394 6 C d -1 + + Vector 187 Occ=0.000000D+00 E= 1.564258D+00 + MO Center= 6.6D-01, -2.0D+00, -3.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -2.125079 0.023646 7 C s 120 1.883101 -0.019068 10 C s + 88 -1.452114 0.017592 6 C pz 40 1.278698 -0.015270 3 O s + 102 1.092544 -0.012160 7 C pz 124 1.034154 -0.009540 10 C px + 100 0.938930 -0.009574 7 C px 101 -0.930578 0.012019 7 C py + 26 -0.774745 0.009065 2 O s 125 0.736542 -0.009443 10 C py + + Vector 188 Occ=0.000000D+00 E= 1.564258D+00 + MO Center= 9.9D-06, -2.4D-05, -3.6D-06, r^2= 9.8D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -2.083610 0.418434 7 C s 251 1.845962 -0.372632 10 C s + 219 -1.424076 0.284522 6 C pz 171 1.253962 -0.250760 3 O s + 233 1.071225 -0.215122 7 C pz 255 1.013565 -0.205552 10 C px + 231 0.920426 -0.185733 7 C px 232 -0.912765 0.181605 7 C py + 157 -0.759719 0.152115 2 O s 256 0.722429 -0.143807 10 C py + + Vector 189 Occ=0.000000D+00 E= 1.661498D+00 + MO Center= -1.5D-02, -2.1D+00, -6.7D-02, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -4.889929 0.047467 7 C s 124 2.347449 -0.021851 10 C px + 82 2.162946 -0.020588 6 C s 120 2.033189 -0.016711 10 C s + 68 1.395488 -0.012127 5 O s 102 -1.261549 0.012280 7 C pz + 87 -1.094907 0.013485 6 C py 100 1.019980 -0.006769 7 C px + 86 -0.977108 0.009230 6 C px 101 -0.908673 0.005559 7 C py + + Vector 190 Occ=0.000000D+00 E= 1.661498D+00 + MO Center= -9.3D-08, -4.1D-06, -9.5D-08, r^2= 1.7D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 4.709696 -1.316213 7 C s 255 -2.260666 0.632757 10 C px + 213 -2.083111 0.582588 6 C s 251 -1.957407 0.550175 10 C s + 199 -1.343658 0.376984 5 O s 233 1.215060 -0.339536 7 C pz + 218 1.055347 -0.291970 6 C py 231 -0.981514 0.277555 7 C px + 217 0.941023 -0.263251 6 C px 232 0.874273 -0.247718 7 C py + + Vector 191 Occ=0.000000D+00 E= 1.668313D+00 + MO Center= 1.3D-02, -4.5D-02, -6.4D-03, r^2= 1.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -0.101083 1.961788 7 C s 218 -0.065621 1.389086 6 C py + 213 0.050813 -1.011984 6 C s 239 0.039461 -0.853223 8 H s + 185 0.038368 -0.841616 4 O s 231 -0.032088 0.768887 7 C px + 212 -0.030643 0.659520 6 C s 157 0.028855 -0.657662 2 O s + 233 -0.032717 0.647598 7 C pz 232 0.023758 -0.581497 7 C py + + Vector 192 Occ=0.000000D+00 E= 1.668313D+00 + MO Center= 6.8D-01, -2.3D+00, -3.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -1.954596 0.195921 7 C s 87 -1.384282 0.132780 6 C py + 82 1.008338 -0.099737 6 C s 108 0.850313 -0.080713 8 H s + 54 0.838772 -0.079060 4 O s 100 -0.766432 0.069266 7 C px + 81 -0.657264 0.062530 6 C s 26 0.655495 -0.060654 2 O s + 102 -0.645255 0.064024 7 C pz 101 0.579666 -0.051877 7 C py + + Vector 193 Occ=0.000000D+00 E= 1.717185D+00 + MO Center= 3.8D-05, -1.2D-04, -2.6D-05, r^2= 4.9D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 233 -0.381055 1.235024 7 C pz 157 -0.359325 1.163284 2 O s + 227 0.234353 -0.720182 7 C s 232 0.229252 -0.717146 7 C py + 257 0.196698 -0.636410 10 C pz 199 -0.198816 0.632022 5 O s + 218 0.188447 -0.588266 6 C py 171 0.176695 -0.562692 3 O s + 251 0.174003 -0.548473 10 C s 243 0.159877 -0.515787 8 H pz + + Vector 194 Occ=0.000000D+00 E= 1.717185D+00 + MO Center= 5.7D-01, -2.2D+00, -2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 102 1.292468 0.003618 7 C pz 26 1.217511 0.003021 2 O s + 96 -0.757294 0.009488 7 C s 101 -0.752878 0.005522 7 C py + 126 -0.666112 -0.001539 10 C pz 68 0.662553 -0.001788 5 O s + 87 -0.617693 0.004906 6 C py 40 -0.589781 0.001294 3 O s + 120 -0.575405 0.002954 10 C s 112 -0.539997 -0.000808 8 H pz + + Vector 195 Occ=0.000000D+00 E= 1.720679D+00 + MO Center= 7.5D-01, -2.6D+00, -5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 3.092875 -0.067792 6 C s 100 -2.197049 0.046484 7 C px + 96 -1.933953 0.044686 7 C s 120 -1.702835 0.039051 10 C s + 87 -1.616696 0.037490 6 C py 101 -1.584219 0.037646 7 C py + 110 0.610023 -0.013181 8 H px 88 -0.580796 0.011952 6 C pz + 86 -0.580070 0.014440 6 C px 68 0.551803 -0.014496 5 O s + + Vector 196 Occ=0.000000D+00 E= 1.720679D+00 + MO Center= 5.7D-04, -1.9D-03, -4.0D-04, r^2= 7.6D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 1.415560 2.750756 6 C s 231 -1.007024 -1.953224 7 C px + 227 -0.883122 -1.721124 7 C s 251 -0.777843 -1.515300 10 C s + 218 -0.738131 -1.438845 6 C py 232 -0.722504 -1.410374 7 C py + 241 0.279364 0.542455 8 H px 219 -0.266505 -0.516180 6 C pz + 217 -0.263972 -0.516728 6 C px 199 0.250441 0.491911 5 O s + + Vector 197 Occ=0.000000D+00 E= 1.791293D+00 + MO Center= 4.2D-01, -2.0D+00, -1.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -3.921119 -0.133224 7 C s 120 2.381315 0.080467 10 C s + 82 2.203540 0.076322 6 C s 124 2.071977 0.071906 10 C px + 40 -1.299294 -0.046181 3 O s 26 -1.111543 -0.040497 2 O s + 100 1.077595 0.036997 7 C px 95 0.722654 0.025070 7 C s + 54 0.676237 0.022926 4 O s 87 0.675663 0.024762 6 C py + + Vector 198 Occ=0.000000D+00 E= 1.791293D+00 + MO Center= 2.9D-05, -1.4D-04, -8.1D-06, r^2= 5.7D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 1.287962 3.705951 7 C s 251 -0.781765 -2.250773 10 C s + 213 -0.725182 -2.082192 6 C s 255 -0.682019 -1.957833 10 C px + 171 0.428722 1.227394 3 O s 157 0.367715 1.049740 2 O s + 231 -0.354323 -1.018349 7 C px 226 -0.237863 -0.682846 7 C s + 185 -0.222075 -0.639143 4 O s 218 -0.223658 -0.638052 6 C py + + Vector 199 Occ=0.000000D+00 E= 1.819600D+00 + MO Center= 5.5D-05, -2.3D-04, -2.8D-05, r^2= 9.1D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 199 0.232480 -1.985361 5 O s 251 -0.203262 1.729296 10 C s + 157 -0.189582 1.630742 2 O s 218 0.160924 -1.379114 6 C py + 171 -0.144195 1.240806 3 O s 227 0.134533 -1.119735 7 C s + 213 0.119632 -1.043453 6 C s 256 -0.122141 1.040472 10 C py + 204 -0.075510 0.658356 5 O py 198 -0.076752 0.656277 5 O s + + Vector 200 Occ=0.000000D+00 E= 1.819600D+00 + MO Center= 4.2D-01, -1.8D+00, -2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 68 -1.998884 -0.012970 5 O s 120 1.741169 0.010536 10 C s + 26 1.641681 0.012016 2 O s 87 -1.388438 -0.009571 6 C py + 40 1.249122 0.009197 3 O s 96 -1.127781 -0.003925 7 C s + 82 -1.050247 -0.009351 6 C s 125 1.047597 0.006495 10 C py + 73 0.662646 0.005871 5 O py 67 0.660736 0.004383 5 O s + + Vector 201 Occ=0.000000D+00 E= 1.852732D+00 + MO Center= -1.5D-01, -2.4D+00, -3.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 3.320119 0.214392 10 C s 54 -2.754091 -0.177457 4 O s + 96 -1.978089 -0.127916 7 C s 125 -1.184783 -0.076158 10 C py + 82 1.154573 0.073218 6 C s 100 1.130086 0.072556 7 C px + 40 -0.777115 -0.049641 3 O s 53 0.652141 0.042175 4 O s + 127 0.620940 0.039781 10 C d -2 95 0.524468 0.033629 7 C s + + Vector 202 Occ=0.000000D+00 E= 1.852732D+00 + MO Center= -2.1D-04, -3.2D-03, -3.9D-04, r^2= 1.2D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 1.187455 -3.107910 10 C s 185 -0.985362 2.577901 4 O s + 227 -0.707305 1.851734 7 C s 256 -0.424059 1.108912 10 C py + 213 0.414154 -1.080221 6 C s 231 0.404560 -1.057681 7 C px + 171 -0.278430 0.727219 3 O s 184 0.233183 -0.610485 4 O s + 258 0.222369 -0.581121 10 C d -2 226 0.187794 -0.490847 7 C s + + Vector 203 Occ=0.000000D+00 E= 1.901736D+00 + MO Center= 1.3D-04, -5.3D-04, -6.0D-05, r^2= 2.1D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -0.920149 2.660598 7 C s 251 0.895952 -2.592442 10 C s + 199 -0.555651 1.606941 5 O s 185 -0.497346 1.439848 4 O s + 213 0.405164 -1.168615 6 C s 218 -0.288238 0.834136 6 C py + 232 -0.268515 0.774873 7 C py 171 0.263014 -0.760011 3 O s + 198 0.221653 -0.641160 5 O s 219 -0.219465 0.633393 6 C pz + + Vector 204 Occ=0.000000D+00 E= 1.901736D+00 + MO Center= 5.1D-01, -2.0D+00, -2.3D-01, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 2.815007 0.034505 7 C s 120 -2.742684 -0.034210 10 C s + 68 1.700167 0.020932 5 O s 54 1.523202 0.019252 4 O s + 82 -1.236777 -0.014208 6 C s 87 0.882463 0.011045 6 C py + 101 0.820022 0.009550 7 C py 40 -0.804176 -0.009697 3 O s + 67 -0.678340 -0.008398 5 O s 88 0.670292 0.007828 6 C pz + + Vector 205 Occ=0.000000D+00 E= 1.972921D+00 + MO Center= 3.3D-01, -2.4D+00, -5.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 1.999875 0.002005 10 C s 54 -1.339233 -0.001415 4 O s + 26 1.151722 0.001275 2 O s 88 0.962011 0.000965 6 C pz + 82 -0.894205 -0.001336 6 C s 40 -0.709438 -0.000547 3 O s + 106 -0.707170 -0.000565 7 C d 1 115 0.656179 0.000510 9 H px + 68 -0.632037 -0.000164 5 O s 53 0.589135 0.000562 4 O s + + Vector 206 Occ=0.000000D+00 E= 1.972921D+00 + MO Center= 1.9D-07, -1.5D-06, -3.3D-07, r^2= 5.8D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -1.120326 -1.656615 10 C s 185 0.750296 1.109326 4 O s + 157 -0.645292 -0.953972 2 O s 219 -0.538917 -0.796890 6 C pz + 213 0.501296 0.740477 6 C s 171 0.397290 0.587761 3 O s + 237 0.396036 0.585871 7 C d 1 246 -0.367468 -0.543635 9 H px + 199 0.353677 0.523817 5 O s 184 -0.330008 -0.488031 4 O s + + Vector 207 Occ=0.000000D+00 E= 2.074336D+00 + MO Center= 9.0D-06, -1.3D-05, -1.9D-06, r^2= 5.9D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -1.922787 2.291846 6 C s 157 1.524796 -1.818964 2 O s + 199 0.947884 -1.130090 5 O s 227 0.791763 -0.943987 7 C s + 156 -0.770294 0.919047 2 O s 219 0.628109 -0.750526 6 C pz + 232 0.501807 -0.599317 7 C py 256 -0.487137 0.582412 10 C py + 198 -0.431977 0.514830 5 O s 233 -0.412598 0.493505 7 C pz + + Vector 208 Occ=0.000000D+00 E= 2.074336D+00 + MO Center= 9.7D-01, -1.4D+00, -2.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 2.991591 0.007082 6 C s 26 -2.373518 -0.006582 2 O s + 68 -1.474983 -0.003664 5 O s 96 -1.232067 -0.003080 7 C s + 25 1.199161 0.003419 2 O s 88 -0.978672 -0.003511 6 C pz + 101 -0.781655 -0.002617 7 C py 125 0.759275 0.002938 10 C py + 67 0.672050 0.001553 5 O s 102 0.643255 0.002624 7 C pz + + Vector 209 Occ=0.000000D+00 E= 2.100662D+00 + MO Center= 5.7D-05, -1.3D-04, 2.6D-05, r^2= 5.9D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 -0.797934 -2.949910 3 O s 213 0.605919 2.217744 6 C s + 219 0.386670 1.439222 6 C pz 170 0.382111 1.412164 3 O s + 199 -0.360550 -1.332149 5 O s 185 0.260993 0.981852 4 O s + 177 0.232938 0.859468 3 O pz 256 0.227615 0.849114 10 C py + 198 0.190697 0.703045 5 O s 169 0.177033 0.654257 3 O s + + Vector 210 Occ=0.000000D+00 E= 2.100662D+00 + MO Center= 7.5D-01, -1.5D+00, 3.8D-01, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 3.055849 -0.021331 3 O s 82 -2.299005 0.010226 6 C s + 88 -1.490203 0.012943 6 C pz 39 -1.462913 0.010088 3 O s + 68 1.380046 -0.009429 5 O s 54 -1.015883 0.011524 4 O s + 46 -0.890456 0.005775 3 O pz 125 -0.879055 0.008131 10 C py + 67 -0.728435 0.004576 5 O s 38 -0.677769 0.004673 3 O s + + Vector 211 Occ=0.000000D+00 E= 2.108700D+00 + MO Center= 6.2D-05, -2.1D-04, -4.2D-05, r^2= 8.6D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 157 -0.027812 2.701183 2 O s 213 0.016106 -2.017142 6 C s + 219 -0.021535 1.894469 6 C pz 171 0.016261 -1.074223 3 O s + 156 0.010342 -0.953247 2 O s 199 -0.006250 0.829022 5 O s + 232 -0.007383 0.796111 7 C py 251 0.006985 -0.731997 10 C s + 227 -0.005801 0.713961 7 C s 185 -0.009239 0.709465 4 O s + + Vector 212 Occ=0.000000D+00 E= 2.108700D+00 + MO Center= 7.5D-01, -2.0D+00, -3.5D-01, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 2.701321 -0.005189 2 O s 82 -2.017206 -0.000788 6 C s + 88 1.894583 -0.005668 6 C pz 40 -1.074322 0.007264 3 O s + 25 -0.953300 0.002359 2 O s 68 0.829046 0.000693 5 O s + 101 0.796144 -0.000715 7 C py 120 -0.732030 0.000854 10 C s + 96 0.713984 0.000178 7 C s 54 0.709517 -0.003297 4 O s + + Vector 213 Occ=0.000000D+00 E= 2.136077D+00 + MO Center= -4.1D-01, -2.2D+00, 1.2D-01, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 2.594175 -0.002531 6 C s 54 -2.420221 0.002781 4 O s + 40 -2.349534 -0.000826 3 O s 125 -1.741469 0.000888 10 C py + 53 1.316602 -0.001897 4 O s 88 1.059672 0.001286 6 C pz + 68 0.997169 -0.000291 5 O s 39 0.928884 0.000771 3 O s + 96 -0.825200 0.000148 7 C s 102 -0.755776 0.000142 7 C pz + + Vector 214 Occ=0.000000D+00 E= 2.136077D+00 + MO Center= -9.7D-04, -5.0D-03, 2.6D-04, r^2= 2.0D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -1.823762 1.844896 6 C s 185 1.701768 -1.720890 4 O s + 171 1.649555 -1.673104 3 O s 256 1.223714 -1.239048 10 C py + 184 -0.926036 0.935896 4 O s 219 -0.743322 0.755235 6 C pz + 199 -0.700547 0.709634 5 O s 170 -0.651832 0.661771 3 O s + 227 0.579666 -0.587318 7 C s 233 0.530903 -0.537902 7 C pz + + Vector 215 Occ=0.000000D+00 E= 2.207371D+00 + MO Center= 9.9D-06, -4.2D-05, -7.6D-06, r^2= 1.7D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.453213 -2.675536 6 C s 227 -0.346656 2.055751 7 C s + 199 -0.335299 1.995735 5 O s 256 0.312559 -1.863450 10 C py + 232 -0.306384 1.820581 7 C py 185 0.245031 -1.467917 4 O s + 251 0.236616 -1.403428 10 C s 198 0.126933 -0.756253 5 O s + 255 0.116962 -0.700629 10 C px 247 0.116624 -0.692985 9 H py + + Vector 216 Occ=0.000000D+00 E= 2.207371D+00 + MO Center= 4.9D-01, -2.3D+00, -4.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 2.713574 0.020381 6 C s 96 -2.084702 -0.017207 7 C s + 68 -2.023626 -0.017922 5 O s 125 1.889402 0.017241 10 C py + 101 -1.846114 -0.015845 7 C py 54 1.488154 0.014748 4 O s + 120 1.423186 0.011786 10 C s 67 0.766801 0.006913 5 O s + 124 0.710290 0.007030 10 C px 116 0.702705 0.006029 9 H py + + Vector 217 Occ=0.000000D+00 E= 2.405166D+00 + MO Center= 1.5D-04, -4.5D-04, -3.2D-05, r^2= 1.7D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 239 0.021288 -1.638839 8 H s 242 0.017413 -1.341051 8 H py + 240 0.012236 -0.939711 8 H s 227 -0.011756 0.912558 7 C s + 229 0.011713 -0.901754 7 C py 232 0.010164 -0.775553 7 C py + 226 -0.008652 0.662221 7 C s 235 0.008140 -0.627564 7 C d -1 + 234 0.008078 -0.621049 7 C d -2 238 0.007943 -0.610683 7 C d 2 + + Vector 218 Occ=0.000000D+00 E= 2.405166D+00 + MO Center= 9.2D-01, -2.8D+00, -2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 108 -1.638856 -0.019942 8 H s 111 -1.341065 -0.016325 8 H py + 109 -0.939721 -0.011405 8 H s 96 0.912565 0.011202 7 C s + 98 -0.901763 -0.010973 7 C py 101 -0.775563 -0.009347 7 C py + 95 0.662229 0.008008 7 C s 104 -0.627570 -0.007648 7 C d -1 + 103 -0.621056 -0.007546 7 C d -2 107 -0.610689 -0.007420 7 C d 2 + + Vector 219 Occ=0.000000D+00 E= 2.413495D+00 + MO Center= 6.5D-01, -2.4D+00, -9.1D-01, r^2= 2.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 113 1.630457 0.048334 9 H s 117 1.512960 0.044895 9 H pz + 105 -1.194672 -0.035446 7 C d 0 102 1.180134 0.035031 7 C pz + 96 -1.147336 -0.033686 7 C s 114 1.035237 0.030717 9 H s + 99 0.981602 0.029142 7 C pz 82 0.777826 0.022408 6 C s + 95 -0.705872 -0.020993 7 C s 125 0.622960 0.018445 10 C py + + Vector 220 Occ=0.000000D+00 E= 2.413495D+00 + MO Center= 3.0D-03, -1.1D-02, -4.2D-03, r^2= 4.2D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 244 -0.306642 1.602091 9 H s 248 -0.284501 1.486648 9 H pz + 236 0.224654 -1.173895 7 C d 0 233 -0.221904 1.159613 7 C pz + 227 0.216099 -1.127304 7 C s 245 -0.194671 1.017233 9 H s + 230 -0.184569 0.964534 7 C pz 213 -0.146921 0.764153 6 C s + 226 0.132688 -0.693606 7 C s 256 -0.117182 0.612117 10 C py + + Vector 221 Occ=0.000000D+00 E= 2.529653D+00 + MO Center= 1.7D-03, -8.6D-04, -3.9D-05, r^2= 5.7D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 0.463474 0.185660 2 O d 1 227 0.428273 0.171654 7 C s + 251 -0.390565 -0.156530 10 C s 182 0.378081 0.151683 3 O d 2 + 178 0.333922 0.133874 3 O d -2 168 -0.319728 -0.128397 2 O d 2 + 165 0.271239 0.108912 2 O d -1 166 0.236643 0.095186 2 O d 0 + 164 -0.208853 -0.083395 2 O d -2 255 -0.180667 -0.072814 10 C px + + Vector 222 Occ=0.000000D+00 E= 2.529653D+00 + MO Center= 1.4D+00, -7.2D-01, -2.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 36 -0.499274 -0.001736 2 O d 1 96 -0.461390 -0.001516 7 C s + 120 0.420762 0.001393 10 C s 51 -0.407372 -0.001204 3 O d 2 + 47 -0.359756 -0.001149 3 O d -2 37 0.344545 0.000902 2 O d 2 + 34 -0.292287 -0.000777 2 O d -1 35 -0.255069 -0.000524 2 O d 0 + 33 0.224885 0.001031 2 O d -2 124 0.194788 0.000268 10 C px + + Vector 223 Occ=0.000000D+00 E= 2.552274D+00 + MO Center= 5.3D-01, -5.6D-01, -1.0D-01, r^2= 2.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 0.598438 -0.001636 6 C s 96 -0.540085 0.001721 7 C s + 213 -0.055390 -0.513781 6 C s 227 0.049718 0.464152 7 C s + 101 -0.455330 0.001383 7 C py 232 0.041967 0.391190 7 C py + 35 0.312459 -0.000179 2 O d 0 102 0.299358 -0.000248 7 C pz + 88 -0.280658 -0.000229 6 C pz 166 -0.029263 -0.267629 2 O d 0 + + Vector 224 Occ=0.000000D+00 E= 2.552274D+00 + MO Center= 3.9D-01, -4.2D-01, -7.5D-02, r^2= 2.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.062083 0.595211 6 C s 227 -0.055786 -0.537199 7 C s + 82 0.516758 0.000378 6 C s 96 -0.466807 -0.000022 7 C s + 232 -0.047099 -0.452890 7 C py 101 -0.393435 -0.000082 7 C py + 166 0.033086 0.310702 2 O d 0 233 0.031623 0.297683 7 C pz + 219 -0.030107 -0.279038 6 C pz 35 0.269224 0.000605 2 O d 0 + + Vector 225 Occ=0.000000D+00 E= 2.560539D+00 + MO Center= -1.1D-01, -2.4D-01, 7.5D-03, r^2= 8.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.661669 0.118923 6 C s 209 0.558447 0.099689 5 O d 1 + 227 -0.502379 -0.089939 7 C s 171 -0.494546 -0.088252 3 O s + 207 -0.327089 -0.058644 5 O d -1 193 -0.324808 -0.058092 4 O d -1 + 195 -0.324749 -0.058151 4 O d 1 219 0.321484 0.056889 6 C pz + 232 -0.280243 -0.050150 7 C py 256 0.272389 0.048633 10 C py + + Vector 226 Occ=0.000000D+00 E= 2.560539D+00 + MO Center= -6.4D-01, -1.4D+00, 4.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 0.672269 -0.001879 6 C s 78 0.567274 -0.000915 5 O d 1 + 96 -0.510365 0.001078 7 C s 40 -0.502358 0.000781 3 O s + 76 -0.332304 0.000786 5 O d -1 62 -0.329961 0.000641 4 O d -1 + 64 -0.329913 0.000709 4 O d 1 88 0.326478 -0.000035 6 C pz + 101 -0.284695 0.000581 7 C py 125 0.276696 -0.000455 10 C py + + Vector 227 Occ=0.000000D+00 E= 2.575060D+00 + MO Center= 1.6D-01, -3.4D-01, 1.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 0.449092 0.294739 7 C s 178 -0.431428 -0.283676 3 O d -2 + 256 0.403659 0.265068 10 C py 213 -0.369095 -0.241626 6 C s + 185 0.352062 0.231102 4 O s 208 -0.329740 -0.216455 5 O d 0 + 251 -0.325577 -0.213789 10 C s 96 -0.353619 -0.000490 7 C s + 47 0.339919 0.000579 3 O d -2 171 0.278299 0.182310 3 O s + + Vector 228 Occ=0.000000D+00 E= 2.575060D+00 + MO Center= 3.8D-01, -7.9D-01, 2.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -0.537172 -0.000793 7 C s 47 0.516335 0.000320 3 O d -2 + 125 -0.482909 -0.000591 10 C py 82 0.441150 0.001162 6 C s + 54 -0.421136 -0.000586 4 O s 77 0.394437 0.000543 5 O d 0 + 120 0.389494 0.000481 10 C s 227 -0.295618 -0.194053 7 C s + 178 0.284224 0.186444 3 O d -2 40 -0.332696 -0.000774 3 O s + + Vector 229 Occ=0.000000D+00 E= 2.603048D+00 + MO Center= -3.8D-01, -1.1D+00, -3.0D-03, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 232 0.318717 -0.299981 7 C py 101 0.435653 0.012595 7 C py + 227 0.275258 -0.258972 7 C s 96 0.376184 0.010727 7 C s + 256 -0.257381 0.242363 10 C py 244 -0.257541 0.241864 9 H s + 125 -0.351746 -0.010363 10 C py 113 -0.351752 -0.009749 9 H s + 194 -0.246522 0.231814 4 O d 0 63 -0.336775 -0.009629 4 O d 0 + + Vector 230 Occ=0.000000D+00 E= 2.603048D+00 + MO Center= -3.8D-01, -1.1D+00, -3.0D-03, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 101 -0.437514 -0.012268 7 C py 232 0.317109 -0.298989 7 C py + 96 -0.377787 -0.010517 7 C s 227 0.273921 -0.258064 7 C s + 125 0.353390 0.009990 10 C py 113 0.353179 0.009511 9 H s + 256 -0.255905 0.241548 10 C py 244 -0.256317 0.241093 9 H s + 63 0.338266 0.009327 4 O d 0 194 -0.245208 0.231048 4 O d 0 + + Vector 231 Occ=0.000000D+00 E= 2.615881D+00 + MO Center= 2.0D-04, -3.4D-03, 5.5D-04, r^2= 1.4D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 -0.210519 -0.769488 3 O s 213 0.200365 0.735072 6 C s + 182 -0.129189 -0.473768 3 O d 2 208 0.125361 0.456150 5 O d 0 + 219 0.124270 0.453793 6 C pz 256 -0.106878 -0.387204 10 C py + 232 0.096298 0.348532 7 C py 195 0.093220 0.339190 4 O d 1 + 170 0.081003 0.296027 3 O s 185 -0.080878 -0.293787 4 O s + + Vector 232 Occ=0.000000D+00 E= 2.615881D+00 + MO Center= 7.4D-02, -1.4D+00, 2.3D-01, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 0.797697 0.010465 3 O s 82 -0.761833 -0.009282 6 C s + 51 0.491029 0.006031 3 O d 2 77 -0.473014 -0.006751 5 O d 0 + 88 -0.470459 -0.006288 6 C pz 125 0.401636 0.006181 10 C py + 101 -0.361547 -0.005656 7 C py 64 -0.351731 -0.005023 4 O d 1 + 39 -0.306882 -0.004040 3 O s 54 0.304683 0.004482 4 O s + + Vector 233 Occ=0.000000D+00 E= 2.645432D+00 + MO Center= 1.2D+00, -1.0D+00, 3.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -0.842757 -0.000995 6 C s 51 -0.551267 -0.001113 3 O d 2 + 40 0.454928 0.001487 3 O s 47 0.434954 0.000992 3 O d -2 + 26 0.424779 0.000584 2 O s 125 0.397122 0.002008 10 C py + 33 0.355235 0.001189 2 O d -2 120 0.324993 0.001469 10 C s + 101 -0.299910 -0.001960 7 C py 34 0.297222 0.000634 2 O d -1 + + Vector 234 Occ=0.000000D+00 E= 2.645432D+00 + MO Center= 1.0D-08, -3.8D-08, 1.5D-09, r^2= 2.1D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -0.540579 -0.646540 6 C s 182 -0.353961 -0.422621 3 O d 2 + 171 0.292539 0.348400 3 O s 178 0.279365 0.333378 3 O d -2 + 157 0.272534 0.325826 2 O s 256 0.255913 0.303676 10 C py + 164 0.228454 0.272033 2 O d -2 251 0.209297 0.248631 10 C s + 232 -0.193608 -0.229054 7 C py 165 0.190868 0.227839 2 O d -1 + + Vector 235 Occ=0.000000D+00 E= 2.666577D+00 + MO Center= -4.9D-07, -1.1D-06, 1.7D-08, r^2= 4.8D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 194 -0.132680 0.591737 4 O d 0 213 -0.129861 0.567441 6 C s + 195 0.089637 -0.400234 4 O d 1 192 -0.076221 0.340007 4 O d -2 + 208 -0.072136 0.319516 5 O d 0 227 0.064749 -0.286453 7 C s + 251 -0.063742 0.284786 10 C s 260 0.062654 -0.279461 10 C d 0 + 210 0.057158 -0.253756 5 O d 2 157 0.053501 -0.234634 2 O s + + Vector 236 Occ=0.000000D+00 E= 2.666577D+00 + MO Center= -1.2D+00, -2.7D+00, 6.1D-02, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 63 -0.606410 0.004861 4 O d 0 82 -0.582066 0.007231 6 C s + 64 0.410136 -0.003186 4 O d 1 61 -0.348435 0.002778 4 O d -2 + 77 -0.327543 0.003108 5 O d 0 96 0.293666 -0.002862 7 C s + 120 -0.291823 0.002229 10 C s 129 0.286389 -0.002289 10 C d 0 + 79 0.260103 -0.002339 5 O d 2 26 0.240640 -0.002799 2 O s + + Vector 237 Occ=0.000000D+00 E= 2.856165D+00 + MO Center= 6.2D-07, -1.0D-05, -1.1D-08, r^2= 4.5D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 207 0.468114 0.305895 5 O d -1 167 0.384989 0.251632 2 O d 1 + 193 -0.364026 -0.237865 4 O d -1 181 -0.311051 -0.203309 3 O d 1 + 220 0.228374 0.149275 6 C d -2 261 0.201039 0.131360 10 C d 1 + 168 0.191234 0.124991 2 O d 2 251 -0.188347 -0.123105 10 C s + 164 0.176694 0.115457 2 O d -2 205 -0.167808 -0.109675 5 O pz + + Vector 238 Occ=0.000000D+00 E= 2.856165D+00 + MO Center= 1.1D-01, -1.4D+00, -5.5D-04, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 76 0.559192 0.002711 5 O d -1 36 0.459925 0.002183 2 O d 1 + 62 -0.434845 -0.002119 4 O d -1 50 -0.371597 -0.001761 3 O d 1 + 89 0.272829 0.001289 6 C d -2 130 0.240147 0.001174 10 C d 1 + 37 0.228456 0.001085 2 O d 2 120 -0.225007 -0.001068 10 C s + 33 0.211069 0.001029 2 O d -2 74 -0.200468 -0.000956 5 O pz + + Vector 239 Occ=0.000000D+00 E= 2.877881D+00 + MO Center= 4.0D-01, -1.3D+00, 1.3D-01, r^2= 4.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 76 0.499005 0.003256 5 O d -1 50 0.486853 0.003128 3 O d 1 + 36 -0.477544 -0.003057 2 O d 1 62 -0.388330 -0.002530 4 O d -1 + 96 -0.381540 -0.002555 7 C s 89 -0.320882 -0.002053 6 C d -2 + 82 0.305806 0.002217 6 C s 86 -0.299761 -0.001991 6 C px + 130 0.286999 0.001869 10 C d 1 120 0.258024 0.001683 10 C s + + Vector 240 Occ=0.000000D+00 E= 2.877881D+00 + MO Center= 5.5D-05, -1.9D-04, 1.8D-05, r^2= 8.7D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 207 0.124579 -0.483215 5 O d -1 181 0.121591 -0.471435 3 O d 1 + 167 -0.119278 0.462418 2 O d 1 193 -0.096952 0.376041 4 O d -1 + 227 -0.095190 0.369484 7 C s 220 -0.080148 0.310718 6 C d -2 + 213 0.076131 -0.296186 6 C s 217 -0.074802 0.290285 6 C px + 261 0.071654 -0.277917 10 C d 1 251 0.064417 -0.249859 10 C s + + Vector 241 Occ=0.000000D+00 E= 2.968147D+00 + MO Center= 1.1D-05, -1.3D-05, 1.5D-06, r^2= 6.4D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 157 -0.163078 -0.630513 2 O s 171 0.139479 0.538537 3 O s + 179 0.139036 0.537287 3 O d -1 219 -0.134054 -0.518044 6 C pz + 168 0.111846 0.432177 2 O d 2 221 0.109388 0.422663 6 C d -1 + 170 -0.100209 -0.387131 3 O s 156 0.099464 0.384365 2 O s + 166 0.099364 0.383971 2 O d 0 162 0.094083 0.363705 2 O py + + Vector 242 Occ=0.000000D+00 E= 2.968147D+00 + MO Center= 1.0D+00, -1.2D+00, 1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 -0.651258 -0.002210 2 O s 40 0.556302 0.002071 3 O s + 48 0.554982 0.001951 3 O d -1 88 -0.535104 -0.001879 6 C pz + 37 0.446412 0.001579 2 O d 2 90 0.436586 0.001548 6 C d -1 + 39 -0.399888 -0.001434 3 O s 25 0.397023 0.001396 2 O s + 35 0.396617 0.001396 2 O d 0 31 0.375675 0.001287 2 O py + + Vector 243 Occ=0.000000D+00 E= 3.068127D+00 + MO Center= -2.4D-05, -7.9D-05, -7.2D-07, r^2= 2.9D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 199 -0.790886 0.515578 5 O s 185 0.645893 -0.421093 4 O s + 256 0.632581 -0.412460 10 C py 258 0.556983 -0.363189 10 C d -2 + 206 0.493541 -0.321829 5 O d -2 184 -0.481167 0.313711 4 O s + 234 0.441350 -0.287772 7 C d -2 198 0.413255 -0.269402 5 O s + 196 0.342061 -0.223073 4 O d 2 203 -0.337879 0.220246 5 O px + + Vector 244 Occ=0.000000D+00 E= 3.068127D+00 + MO Center= -5.9D-01, -1.9D+00, -1.7D-02, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 68 0.944018 -0.012249 5 O s 54 -0.770972 0.009974 4 O s + 125 -0.755108 0.009731 10 C py 127 -0.664878 0.008551 10 C d -2 + 75 -0.589152 0.007570 5 O d -2 53 0.574353 -0.007421 4 O s + 103 -0.526836 0.006790 7 C d -2 67 -0.493270 0.006400 5 O s + 65 -0.408337 0.005229 4 O d 2 72 0.403290 -0.005247 5 O px + + Vector 245 Occ=0.000000D+00 E= 3.096718D+00 + MO Center= -1.8D-07, -2.1D-06, 1.4D-07, r^2= 8.9D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 -0.159551 -0.498303 3 O d 1 193 0.157256 0.491205 4 O d -1 + 259 0.153154 0.478482 10 C d -1 223 -0.140108 -0.437560 6 C d 1 + 195 -0.126967 -0.396666 4 O d 1 171 0.120139 0.375463 3 O s + 164 -0.118347 -0.369690 2 O d -2 207 0.094781 0.296021 5 O d -1 + 157 -0.083901 -0.262116 2 O s 213 -0.076027 -0.237538 6 C s + + Vector 246 Occ=0.000000D+00 E= 3.096718D+00 + MO Center= -4.2D-02, -1.9D+00, 1.5D-01, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 50 0.523222 0.001199 3 O d 1 62 -0.515762 -0.001160 4 O d -1 + 128 -0.502395 -0.001103 10 C d -1 92 0.459443 0.001058 6 C d 1 + 64 0.416490 0.000915 4 O d 1 40 -0.394214 -0.000827 3 O s + 33 0.388170 0.000867 2 O d -2 76 -0.310824 -0.000710 5 O d -1 + 26 0.275216 0.000606 2 O s 82 0.249408 0.000543 6 C s + + Vector 247 Occ=0.000000D+00 E= 3.142528D+00 + MO Center= 3.4D-01, -1.7D+00, 9.6D-02, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 -0.725603 -0.002945 2 O s 50 -0.546032 -0.002216 3 O d 1 + 92 -0.504877 -0.002049 6 C d 1 108 0.478995 0.001933 8 H s + 82 0.472998 0.001913 6 C s 62 -0.466173 -0.001884 4 O d -1 + 128 -0.462931 -0.001879 10 C d -1 33 -0.431057 -0.001747 2 O d -2 + 64 0.377092 0.001527 4 O d 1 104 0.366815 0.001486 7 C d -1 + + Vector 248 Occ=0.000000D+00 E= 3.142528D+00 + MO Center= 1.3D-04, -6.6D-04, 3.6D-05, r^2= 2.9D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 157 0.459381 -0.561673 2 O s 181 0.345695 -0.422671 3 O d 1 + 223 0.319639 -0.390815 6 C d 1 239 -0.303261 0.370773 8 H s + 213 -0.299462 0.366133 6 C s 193 0.295142 -0.360850 4 O d -1 + 259 0.293083 -0.358345 10 C d -1 164 0.272905 -0.333670 2 O d -2 + 195 -0.238741 0.291897 4 O d 1 235 -0.232234 0.283942 7 C d -1 + + Vector 249 Occ=0.000000D+00 E= 3.266773D+00 + MO Center= 2.7D-08, -4.8D-07, -6.0D-08, r^2= 2.8D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 199 0.325210 -1.981946 5 O s 204 -0.200804 1.224096 5 O py + 251 -0.179447 1.094623 10 C s 210 -0.146031 0.890275 5 O d 2 + 256 -0.128663 0.784126 10 C py 255 0.116504 -0.710049 10 C px + 198 -0.106549 0.649316 5 O s 253 -0.094586 0.576313 10 C py + 250 -0.090642 0.552961 10 C s 258 0.083839 -0.511084 10 C d -2 + + Vector 250 Occ=0.000000D+00 E= 3.266773D+00 + MO Center= -9.6D-01, -1.4D+00, 1.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 68 -2.008433 0.008302 5 O s 73 1.240446 -0.005075 5 O py + 120 1.109226 -0.004421 10 C s 79 0.902165 -0.003679 5 O d 2 + 125 0.794605 -0.003284 10 C py 124 -0.719537 0.002970 10 C px + 67 0.657994 -0.002725 5 O s 122 0.584018 -0.002434 10 C py + 119 0.560336 -0.002227 10 C s 127 -0.517910 0.002119 10 C d -2 + + Vector 251 Occ=0.000000D+00 E= 3.289250D+00 + MO Center= 3.8D-05, -1.5D-05, -1.4D-05, r^2= 1.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 157 -0.753731 -1.822053 2 O s 213 0.567337 1.371285 6 C s + 163 -0.354705 -0.857439 2 O pz 218 0.347765 0.839980 6 C py + 165 0.297185 0.718566 2 O d -1 166 -0.252368 -0.609866 2 O d 0 + 156 0.235571 0.569460 2 O s 162 0.222026 0.536744 2 O py + 216 -0.177481 -0.429284 6 C pz 224 -0.174706 -0.422373 6 C d 2 + + Vector 252 Occ=0.000000D+00 E= 3.289250D+00 + MO Center= 1.5D+00, -6.2D-01, -5.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 1.971798 -0.000571 2 O s 82 -1.484013 0.000360 6 C s + 32 0.927910 -0.000263 2 O pz 87 -0.909124 -0.000004 6 C py + 34 -0.777596 0.000286 2 O d -1 35 0.660020 -0.000114 2 O d 0 + 25 -0.616262 0.000177 2 O s 31 -0.580852 0.000177 2 O py + 85 0.464526 -0.000228 6 C pz 93 0.457079 -0.000148 6 C d 2 + + Vector 253 Occ=0.000000D+00 E= 3.342517D+00 + MO Center= 2.1D-05, -3.3D-05, 1.6D-05, r^2= 1.5D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 -1.223098 -0.995218 3 O s 180 -0.679372 -0.552852 3 O d 0 + 177 0.662711 0.539275 3 O pz 185 -0.514754 -0.418996 4 O s + 216 0.503310 0.409576 6 C pz 219 0.494596 0.402471 6 C pz + 221 0.493226 0.401283 6 C d -1 227 0.402928 0.328061 7 C s + 213 0.394281 0.320669 6 C s 170 0.387101 0.314971 3 O s + + Vector 254 Occ=0.000000D+00 E= 3.342517D+00 + MO Center= 9.3D-01, -1.4D+00, 7.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 -1.576611 0.026904 3 O s 49 -0.875767 0.014988 3 O d 0 + 46 0.854278 -0.014606 3 O pz 54 -0.663626 0.011439 4 O s + 85 0.648807 -0.011102 6 C pz 88 0.637565 -0.010899 6 C pz + 90 0.635754 -0.010812 6 C d -1 96 0.519513 -0.009023 7 C s + 82 0.508147 -0.008554 6 C s 39 0.498980 -0.008509 3 O s + + Vector 255 Occ=0.000000D+00 E= 3.391806D+00 + MO Center= -7.4D-01, -2.7D+00, 8.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 -1.513615 0.006788 4 O s 59 -0.775489 0.003439 4 O py + 65 0.768740 -0.003340 4 O d 2 122 -0.677030 0.003012 10 C py + 127 0.561950 -0.002468 10 C d -2 90 -0.481687 0.001928 6 C d -1 + 61 -0.469666 0.002132 4 O d -2 119 0.461263 -0.002063 10 C s + 131 0.456213 -0.001938 10 C d 2 125 -0.454481 0.002040 10 C py + + Vector 256 Occ=0.000000D+00 E= 3.391806D+00 + MO Center= -1.9D-06, -6.5D-06, 2.1D-07, r^2= 2.7D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 185 0.033163 -1.513267 4 O s 190 0.016952 -0.775311 4 O py + 196 -0.016735 0.768565 4 O d 2 253 0.014809 -0.676875 10 C py + 258 -0.012260 0.561821 10 C d -2 221 0.010322 -0.481580 6 C d -1 + 192 0.010316 -0.469558 4 O d -2 250 -0.010100 0.461157 10 C s + 262 -0.009888 0.456110 10 C d 2 256 0.009960 -0.454376 10 C py + + Vector 257 Occ=0.000000D+00 E= 3.439838D+00 + MO Center= 6.8D-01, -1.5D+00, 3.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 1.717602 0.006690 6 C s 40 -1.471230 -0.005843 3 O s + 26 -1.080697 -0.004423 2 O s 54 1.068423 0.004041 4 O s + 120 -0.800431 -0.003476 10 C s 46 0.771903 0.003061 3 O pz + 91 0.700190 0.002905 6 C d 0 31 0.582819 0.002466 2 O py + 81 0.551096 0.002288 6 C s 48 -0.543737 -0.002333 3 O d -1 + + Vector 258 Occ=0.000000D+00 E= 3.439838D+00 + MO Center= 1.4D-06, -2.3D-06, 5.2D-07, r^2= 1.2D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.306753 1.690001 6 C s 171 -0.262864 -1.447568 3 O s + 157 -0.193217 -1.063294 2 O s 185 0.190695 1.051276 4 O s + 251 -0.143305 -0.787506 10 C s 177 0.137911 0.759489 3 O pz + 222 0.125225 0.688908 6 C d 0 162 0.104281 0.573419 2 O py + 212 0.098562 0.542216 6 C s 179 -0.097320 -0.534962 3 O d -1 + + Vector 259 Occ=0.000000D+00 E= 3.474188D+00 + MO Center= -1.4D-05, -5.3D-05, 4.5D-06, r^2= 2.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -0.962326 1.999359 6 C s 251 -0.752593 1.563511 10 C s + 227 0.663264 -1.378273 7 C s 171 0.563461 -1.170764 3 O s + 185 0.472110 -0.981033 4 O s 199 0.442668 -0.919121 5 O s + 157 0.414314 -0.861012 2 O s 262 0.351746 -0.730869 10 C d 2 + 177 -0.297219 0.617555 3 O pz 192 0.292183 -0.607222 4 O d -2 + + Vector 260 Occ=0.000000D+00 E= 3.474188D+00 + MO Center= -4.9D-01, -2.1D+00, 1.9D-01, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -2.218863 -0.012365 6 C s 120 -1.735186 -0.009626 10 C s + 96 1.529537 0.008633 7 C s 40 1.299279 0.007283 3 O s + 54 1.088703 0.006137 4 O s 68 1.020151 0.005433 5 O s + 26 0.955494 0.005420 2 O s 131 0.811094 0.004550 10 C d 2 + 46 -0.685346 -0.003838 3 O pz 61 0.673851 0.003830 4 O d -2 + + Vector 261 Occ=0.000000D+00 E= 1.433473D+01 + MO Center= -1.7D-01, 1.0D+00, 5.9D-03, r^2= 7.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 -3.778123 0.000001 1 Ra s 3 3.540866 0.000004 1 Ra s + 2 -1.289037 0.000005 1 Ra s 4 1.035341 -0.000011 1 Ra s + 9 0.197695 -0.000046 1 Ra py 96 0.188501 0.000073 7 C s + 125 0.162694 -0.000001 10 C py 82 -0.148671 -0.000058 6 C s + 54 0.141207 -0.000020 4 O s 12 -0.139973 0.000047 1 Ra py + + Vector 262 Occ=0.000000D+00 E= 1.433473D+01 + MO Center= -4.9D-09, 3.0D-08, -1.8D-10, r^2= 9.3D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 132 -0.037002 3.777942 1 Ra s 134 0.034673 -3.540697 1 Ra s + 133 -0.012629 1.288975 1 Ra s 135 0.010151 -1.035291 1 Ra s + 140 0.001983 -0.197685 1 Ra py 227 0.001773 -0.188492 7 C s + 256 0.001594 -0.162686 10 C py 213 -0.001398 0.148664 6 C s + 185 0.001403 -0.141200 4 O s 143 -0.001418 0.139966 1 Ra py + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 2 2 5 6 7 2 2 71 + overlap 0.731 0.679 0.052 0.519 1.014 1.007 1.011 0.102 0.113 0.064 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 2 2 71 5 71 2 42 69 5 27 + overlap 0.065 0.122 0.045 0.084 0.091 0.116 0.061 0.122 0.045 0.040 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 2 27 69 24 26 26 27 28 29 27 + overlap 0.063 0.036 0.061 1.013 0.252 0.331 0.322 0.316 0.337 0.227 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 28 29 27 28 29 27 27 38 40 40 + overlap 0.192 0.224 0.005 0.008 0.009 0.008 0.005 1.013 0.242 0.299 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 41 42 43 42 42 43 41 + overlap 0.314 0.363 0.295 0.206 0.245 0.155 0.002 0.011 0.013 0.012 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 41 52 54 54 55 56 57 55 56 57 + overlap 0.001 1.013 0.231 0.259 0.353 0.321 0.298 0.225 0.191 0.191 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 55 57 56 57 56 66 68 68 69 70 + overlap 0.010 0.010 0.006 0.007 0.010 1.013 0.247 0.311 0.360 0.287 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 69 70 71 70 71 69 71 70 80 + overlap 0.331 0.259 0.165 0.238 0.005 0.005 0.004 0.006 0.005 1.019 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 41 42 29 27 42 + overlap 0.171 0.155 0.165 0.211 0.218 0.094 0.068 0.042 0.017 0.031 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 29 41 29 94 95 96 97 98 99 97 + overlap 0.020 0.027 0.014 1.021 0.152 0.239 0.200 0.207 0.208 0.102 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 98 99 122 98 99 57 119 108 108 121 + overlap 0.082 0.082 0.006 0.005 0.008 0.005 0.006 0.176 0.067 0.004 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 108 113 113 99 97 98 113 118 119 119 + overlap 0.008 0.006 0.176 0.080 0.006 0.006 0.009 1.017 0.173 0.098 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 121 122 123 55 56 57 2 71 53 57 + overlap 0.211 0.209 0.166 0.076 0.044 0.090 0.022 0.023 0.006 0.012 + + + alpha 131 + beta 55 + overlap 0.030 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0217 (Exact = 0.0000) + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -31.000000 -31.000000 62.000000 + + 1 1 0 0 -0.391650 -12.566052 -12.566052 24.740454 + 1 0 1 0 4.211212 77.933718 77.933718 -151.656223 + 1 0 0 1 -0.521246 0.073220 0.073220 -0.667685 + + 2 2 0 0 -57.644124 -191.201391 -191.201391 324.758657 + 2 1 1 0 -8.069303 -29.028551 -29.028551 49.987798 + 2 1 0 1 0.192687 1.196175 1.196175 -2.199663 + 2 0 2 0 -52.390568 -422.831158 -422.831158 793.271747 + 2 0 1 1 2.362837 -1.967265 -1.967265 6.297368 + 2 0 0 2 -48.948760 -64.269796 -64.269796 79.590832 + + force mos in atomic + + + + + + Geometry "ra" -> " " + ---------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Ra 88.0000 -0.16784725 1.02888491 0.00452979 + + Atomic Mass + ----------- + + Ra 226.025400 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "malonate" -> " " + ---------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 1.66410962 -0.33891710 -0.85400117 + 2 O 8.0000 1.53742781 -1.09654898 1.24473310 + 3 O 8.0000 -1.45017200 -3.38320386 0.02383014 + 4 O 8.0000 -1.19508051 -1.15688209 0.14495213 + 5 C 6.0000 1.45637104 -1.26720156 0.01823065 + 6 C 6.0000 0.71874087 -2.49096585 -0.47815695 + 7 H 1.0000 1.12997559 -3.41903019 -0.08195167 + 8 H 1.0000 0.79503345 -2.49484899 -1.57142721 + 9 C 6.0000 -0.77590036 -2.37909541 -0.07696644 + + Atomic Mass + ----------- + + O 15.994910 + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + force mos in atomic + + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ra user specified 9 23 4s3p2d + O cc-pvdz 6 14 3s2p1d + C cc-pvdz 6 14 3s2p1d + H cc-pvdz 3 5 2s1p + bqRa user specified 9 23 4s3p2d + bqO cc-pvdz 6 14 3s2p1d + bqC cc-pvdz 6 14 3s2p1d + bqH cc-pvdz 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 8 + Alpha electrons : 4 + Beta electrons : 4 + Charge : 2 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 23 + number of shells: 9 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Ra 2.15 123 12.0 590 + Grid pruning is: on + Number of quadrature shells: 123 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -27.42906635 + + Renormalizing density from 10.00 to 8 + + Non-variational initial energy + ------------------------------ + + Total energy = -21.827359 + 1-e energy = -31.831738 + 2-e energy = 10.004378 + HOMO = -1.443525 + LUMO = -0.617972 + + Time prior to 1st pass: 83.6 + + Grid_pts file = ./bsse_sodft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 14 Max. recs in file = 8496331 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.03 26027782 + Stack Space remaining (MW): 26.21 26209372 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -23.8186032105 -2.38D+01 1.84D-02 2.39D-02 83.8 + 1.84D-02 2.39D-02 + d= 0,ls=0.0,diis 2 -23.8331428451 -1.45D-02 1.76D-03 1.55D-04 83.9 + 1.76D-03 1.55D-04 + d= 0,ls=0.0,diis 3 -23.8332204238 -7.76D-05 1.07D-04 6.32D-07 84.1 + 1.07D-04 6.32D-07 + d= 0,ls=0.0,diis 4 -23.8332207606 -3.37D-07 2.96D-07 4.80D-12 84.2 + 2.96D-07 4.80D-12 + + + Total SO-DFT energy = -23.833220760581 + One electron energy = -35.379422744892 + Coulomb energy = 14.544467021051 + Exchange-Corr. energy = -2.998265036740 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 8.000000001843 + + Total iterative time = 0.7s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.919810D+00 + MO Center= -1.7D-01, 1.0D+00, 4.5D-03, r^2= 8.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 0.871414 -0.000000 1 Ra s 2 -0.297893 -0.000000 1 Ra s + 4 0.264211 0.000000 1 Ra s + + Vector 2 Occ=1.000000D+00 E=-1.919810D+00 + MO Center= -1.4D-30, 4.1D-30, -1.2D-30, r^2= 2.9D-29 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 0.423824 -0.761403 1 Ra s 25 -0.144884 0.260285 1 Ra s + 27 0.128503 -0.230856 1 Ra s + + Vector 3 Occ=1.000000D+00 E=-1.189392D+00 + MO Center= -5.5D-02, 3.4D-01, 1.5D-03, r^2= 6.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 -0.546281 0.069257 1 Ra pz 29 -0.069257 -0.546281 1 Ra py + 28 -0.546281 0.069257 1 Ra px 31 0.137500 -0.017432 1 Ra px + 32 0.017432 0.137500 1 Ra py 10 0.137500 -0.017432 1 Ra pz + 34 -0.112507 0.014264 1 Ra px 13 -0.112507 0.014264 1 Ra pz + 35 -0.014264 -0.112507 1 Ra py 30 -0.005292 0.038398 1 Ra pz + + Vector 4 Occ=1.000000D+00 E=-1.189392D+00 + MO Center= -5.6D-02, 3.4D-01, 1.5D-03, r^2= 6.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 6 0.531711 0.143188 1 Ra py 30 0.143188 -0.531711 1 Ra pz + 5 -0.143188 0.531711 1 Ra px 8 0.036041 -0.133832 1 Ra px + 33 -0.036041 0.133832 1 Ra pz 9 -0.133832 -0.036041 1 Ra py + 11 -0.029490 0.109506 1 Ra px 36 0.029490 -0.109506 1 Ra pz + 12 0.109506 0.029490 1 Ra py 7 -0.038761 -0.000000 1 Ra pz + + Vector 5 Occ=1.000000D+00 E=-9.977860D-01 + MO Center= -1.1D-01, 6.9D-01, 3.0D-03, r^2= 1.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 6 0.794841 -0.107915 1 Ra py 5 -0.215829 -0.397421 1 Ra px + 30 -0.107915 0.397421 1 Ra pz 7 -0.053569 0.000000 1 Ra pz + 9 0.041671 -0.005658 1 Ra py 12 -0.041139 0.005585 1 Ra py + 28 0.026784 -0.000000 1 Ra px 29 0.000000 0.026784 1 Ra py + + Vector 6 Occ=1.000000D+00 E=-9.977860D-01 + MO Center= -3.5D-02, 2.1D-01, 9.5D-04, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 29 0.665896 -0.360618 1 Ra py 7 0.460210 0.354215 1 Ra pz + 28 -0.099592 0.311681 1 Ra px 5 0.013872 -0.048337 1 Ra px + 32 0.034911 -0.018906 1 Ra py 35 -0.034465 0.018665 1 Ra py + 6 0.034783 0.010747 1 Ra py 10 0.024127 0.018570 1 Ra pz + 13 -0.023819 -0.018333 1 Ra pz + + Vector 7 Occ=1.000000D+00 E=-9.977860D-01 + MO Center= -1.3D-02, 8.2D-02, 3.6D-04, r^2= 1.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 28 -0.089169 -0.732486 1 Ra px 7 0.284455 0.484287 1 Ra pz + 29 -0.248199 -0.195286 1 Ra py 5 0.005680 -0.184493 1 Ra px + 30 0.023139 -0.163780 1 Ra pz 31 -0.004675 -0.038402 1 Ra px + 34 0.004615 0.037911 1 Ra px 10 0.014913 0.025390 1 Ra pz + 13 -0.014723 -0.025065 1 Ra pz 6 0.020713 -0.017458 1 Ra py + + Vector 8 Occ=1.000000D+00 E=-9.977860D-01 + MO Center= -6.0D-02, 3.7D-01, 1.6D-03, r^2= 7.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 30 0.676516 -0.162508 1 Ra pz 5 0.578720 -0.324320 1 Ra px + 6 0.161812 -0.097796 1 Ra py 28 -0.140102 0.096585 1 Ra px + 7 0.069255 -0.144390 1 Ra pz 29 -0.047805 0.070847 1 Ra py + 33 0.035468 -0.008520 1 Ra pz 36 -0.035014 0.008411 1 Ra pz + 8 0.030340 -0.017003 1 Ra px 11 -0.029953 0.016786 1 Ra px + + Vector 9 Occ=0.000000D+00 E=-4.902299D-01 + MO Center= -1.7D-01, 1.0D+00, 4.5D-03, r^2= 5.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 2.290278 -0.000000 1 Ra s 4 -1.581895 0.000000 1 Ra s + 1 0.429735 -0.000000 1 Ra s 3 0.266480 -0.000000 1 Ra s + + Vector 10 Occ=0.000000D+00 E=-4.902299D-01 + MO Center= -4.1D-30, 4.8D-29, -1.9D-30, r^2= 2.6D-28 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 25 2.064789 -0.990967 1 Ra s 27 -1.426150 0.684461 1 Ra s + 24 0.387425 -0.185939 1 Ra s 26 0.240244 -0.115302 1 Ra s + + Vector 11 Occ=0.000000D+00 E=-4.270666D-01 + MO Center= -6.7D-02, 4.1D-01, 1.8D-03, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 14 0.028128 0.888147 1 Ra d -2 18 -0.888147 0.028128 1 Ra d 2 + 40 -0.528135 0.015459 1 Ra d 1 19 -0.013090 -0.413331 1 Ra d -2 + 23 0.413331 -0.013090 1 Ra d 2 38 -0.012668 -0.360013 1 Ra d -1 + 45 0.245786 -0.007195 1 Ra d 1 43 0.005896 0.167545 1 Ra d -1 + 15 -0.100491 -0.012450 1 Ra d -1 16 0.097065 -0.001611 1 Ra d 0 + + Vector 12 Occ=0.000000D+00 E=-4.270666D-01 + MO Center= -3.7D-02, 2.3D-01, 1.0D-03, r^2= 1.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 37 0.211590 -0.740329 1 Ra d -2 41 -0.740329 -0.211590 1 Ra d 2 + 17 0.627411 0.355242 1 Ra d 1 39 0.297042 0.288036 1 Ra d 0 + 42 -0.098471 0.344538 1 Ra d -2 46 0.344538 0.098471 1 Ra d 2 + 22 -0.291988 -0.165324 1 Ra d 1 16 0.178030 0.111526 1 Ra d 0 + 38 -0.106403 0.168346 1 Ra d -1 44 -0.138239 -0.134048 1 Ra d 0 + + Vector 13 Occ=0.000000D+00 E=-4.270666D-01 + MO Center= -6.1D-02, 3.7D-01, 1.6D-03, r^2= 1.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 -0.729647 0.072989 1 Ra d 0 38 -0.043610 -0.657339 1 Ra d -1 + 40 0.606447 -0.082811 1 Ra d 1 15 -0.327286 0.375385 1 Ra d -1 + 39 0.390339 0.308340 1 Ra d 0 17 0.300701 0.206774 1 Ra d 1 + 21 0.339567 -0.033968 1 Ra d 0 43 0.020295 0.305916 1 Ra d -1 + 45 -0.282232 0.038539 1 Ra d 1 20 0.152314 -0.174699 1 Ra d -1 + + Vector 14 Occ=0.000000D+00 E=-4.270666D-01 + MO Center= -5.5D-02, 3.4D-01, 1.5D-03, r^2= 1.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 15 -0.706836 0.134500 1 Ra d -1 39 -0.004882 0.618860 1 Ra d 0 + 16 0.364419 0.292074 1 Ra d 0 38 -0.254540 0.375712 1 Ra d -1 + 37 -0.341775 0.277456 1 Ra d -2 41 0.277456 0.341775 1 Ra d 2 + 17 -0.142956 0.365061 1 Ra d 1 40 -0.255481 -0.251346 1 Ra d 1 + 20 0.328951 -0.062595 1 Ra d -1 44 0.002272 -0.288009 1 Ra d 0 + + Vector 15 Occ=0.000000D+00 E=-4.161344D-01 + MO Center= -4.0D-02, 2.5D-01, 1.1D-03, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 0.643288 0.357410 1 Ra d 1 14 -0.432034 0.467377 1 Ra d -2 + 38 -0.405596 0.419028 1 Ra d -1 15 0.359357 -0.339128 1 Ra d -1 + 17 0.347336 0.311376 1 Ra d 1 37 -0.302655 0.304112 1 Ra d -2 + 45 -0.289211 -0.160685 1 Ra d 1 19 0.194235 -0.210124 1 Ra d -2 + 43 0.182349 -0.188388 1 Ra d -1 20 -0.161561 0.152466 1 Ra d -1 + + Vector 16 Occ=0.000000D+00 E=-4.161344D-01 + MO Center= -5.5D-02, 3.4D-01, 1.5D-03, r^2= 1.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 0.638303 -0.135824 1 Ra d 0 37 0.485820 -0.350129 1 Ra d -2 + 15 -0.393813 0.409346 1 Ra d -1 40 0.543280 0.156430 1 Ra d 1 + 17 -0.217688 -0.502315 1 Ra d 1 38 -0.313267 -0.193769 1 Ra d -1 + 21 -0.286970 0.061064 1 Ra d 0 14 -0.204765 0.196073 1 Ra d -2 + 42 -0.218416 0.157412 1 Ra d -2 20 0.177051 -0.184035 1 Ra d -1 + + Vector 17 Occ=0.000000D+00 E=-4.161344D-01 + MO Center= -1.0D-01, 6.2D-01, 2.7D-03, r^2= 2.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 18 -1.081768 -0.019214 1 Ra d 2 14 0.024378 -0.717872 1 Ra d -2 + 23 0.486344 0.008638 1 Ra d 2 38 0.004009 0.393748 1 Ra d -1 + 40 0.334044 -0.006319 1 Ra d 1 19 -0.010960 0.322743 1 Ra d -2 + 43 -0.001802 -0.177022 1 Ra d -1 45 -0.150180 0.002841 1 Ra d 1 + 15 -0.126840 0.008512 1 Ra d -1 39 0.000829 -0.067816 1 Ra d 0 + + Vector 18 Occ=0.000000D+00 E=-4.161344D-01 + MO Center= -7.5D-02, 4.6D-01, 2.0D-03, r^2= 1.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 0.714493 -0.196380 1 Ra d 0 38 0.166251 -0.652651 1 Ra d -1 + 17 0.419477 0.241013 1 Ra d 1 40 0.172375 -0.393011 1 Ra d 1 + 14 0.279535 -0.314902 1 Ra d -2 39 -0.376298 0.089050 1 Ra d 0 + 15 0.343840 0.015034 1 Ra d -1 21 -0.321224 0.088289 1 Ra d 0 + 37 -0.276955 0.184460 1 Ra d -2 43 -0.074744 0.293420 1 Ra d -1 + + Vector 19 Occ=0.000000D+00 E=-4.161344D-01 + MO Center= -2.2D-02, 1.3D-01, 5.8D-04, r^2= 6.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 41 0.842884 0.588931 1 Ra d 2 37 0.392760 -0.579286 1 Ra d -2 + 46 -0.378946 -0.264773 1 Ra d 2 15 0.361369 -0.195827 1 Ra d -1 + 17 0.331368 0.030973 1 Ra d 1 42 -0.176578 0.260437 1 Ra d -2 + 39 -0.117382 0.286131 1 Ra d 0 20 -0.162465 0.088040 1 Ra d -1 + 16 -0.115976 0.138234 1 Ra d 0 22 -0.148977 -0.013925 1 Ra d 1 + + Vector 20 Occ=0.000000D+00 E=-4.161344D-01 + MO Center= -4.5D-02, 2.8D-01, 1.2D-03, r^2= 1.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 39 -0.916723 -0.248003 1 Ra d 0 17 0.570313 0.001574 1 Ra d 1 + 15 -0.284796 0.488228 1 Ra d -1 44 0.412142 0.111498 1 Ra d 0 + 16 -0.354844 -0.119435 1 Ra d 0 41 0.157142 -0.316800 1 Ra d 2 + 38 -0.159796 0.244189 1 Ra d -1 22 -0.256402 -0.000707 1 Ra d 1 + 20 0.128039 -0.219498 1 Ra d -1 37 -0.175189 -0.116099 1 Ra d -2 + + Vector 21 Occ=0.000000D+00 E=-3.227273D-01 + MO Center= -3.2D-02, 2.0D-01, 8.8D-04, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 33 -0.040088 0.995351 1 Ra pz 8 0.040088 -0.995351 1 Ra px + 9 -0.995351 -0.040088 1 Ra py 31 0.065050 -0.848931 1 Ra px + 10 0.065050 -0.848931 1 Ra pz 32 0.848931 0.065050 1 Ra py + 11 -0.025452 0.631956 1 Ra px 36 0.025452 -0.631956 1 Ra pz + 12 0.631956 0.025452 1 Ra py 34 -0.041301 0.538993 1 Ra px + + Vector 22 Occ=0.000000D+00 E=-3.227273D-01 + MO Center= -2.4D-02, 1.5D-01, 6.4D-04, r^2= 1.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 -0.090320 0.992054 1 Ra px 10 -0.090320 0.992054 1 Ra pz + 32 -0.992054 -0.090320 1 Ra py 8 0.046439 -0.850152 1 Ra px + 33 -0.046439 0.850152 1 Ra pz 9 -0.850152 -0.046439 1 Ra py + 34 0.057345 -0.629863 1 Ra px 13 0.057345 -0.629863 1 Ra pz + 35 0.629863 0.057345 1 Ra py 11 -0.029484 0.539768 1 Ra px + + Vector 23 Occ=0.000000D+00 E=-3.023191D-01 + MO Center= -7.4D-02, 4.6D-01, 2.0D-03, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 1.319348 0.360003 1 Ra px 10 -1.237029 -0.237633 1 Ra pz + 34 -0.754752 -0.205945 1 Ra px 13 0.707661 0.135941 1 Ra pz + 33 0.547027 0.260757 1 Ra pz 8 0.555457 0.126710 1 Ra px + 36 -0.312935 -0.149170 1 Ra pz 11 -0.317757 -0.072487 1 Ra px + 28 0.147773 0.040322 1 Ra px 32 0.122370 -0.082319 1 Ra py + + Vector 24 Occ=0.000000D+00 E=-3.023191D-01 + MO Center= -4.6D-02, 2.8D-01, 1.2D-03, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 8 -1.065822 -0.341817 1 Ra px 33 -1.050994 -0.377840 1 Ra pz + 32 0.587557 -0.733653 1 Ra py 31 0.776052 0.409496 1 Ra px + 11 0.609719 0.195541 1 Ra px 36 0.601237 0.216149 1 Ra pz + 35 -0.336121 0.419697 1 Ra py 34 -0.443952 -0.234258 1 Ra px + 10 -0.042399 0.178062 1 Ra pz 5 -0.119377 -0.038285 1 Ra px + + Vector 25 Occ=0.000000D+00 E=-3.023191D-01 + MO Center= -1.1D-01, 6.9D-01, 3.0D-03, r^2= 6.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 -1.664916 0.029305 1 Ra py 12 0.952440 -0.016764 1 Ra py + 8 0.088854 0.843337 1 Ra px 33 0.059549 -0.821579 1 Ra pz + 11 -0.050830 -0.482443 1 Ra px 36 -0.034066 0.469996 1 Ra pz + 6 -0.186478 0.003282 1 Ra py 10 -0.098042 -0.013344 1 Ra pz + 5 0.009952 0.094457 1 Ra px 30 0.006670 -0.092020 1 Ra pz + + Vector 26 Occ=0.000000D+00 E=-3.023191D-01 + MO Center= -2.5D-02, 1.5D-01, 6.7D-04, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 32 1.252688 -0.563750 1 Ra py 10 0.625297 0.878294 1 Ra pz + 35 -0.716618 0.322501 1 Ra py 33 0.476278 0.521956 1 Ra pz + 8 0.479064 0.516124 1 Ra px 13 -0.357711 -0.502441 1 Ra pz + 36 -0.272462 -0.298593 1 Ra pz 11 -0.274056 -0.295257 1 Ra px + 31 -0.061548 0.374394 1 Ra px 34 0.035209 -0.214177 1 Ra px + + Vector 27 Occ=0.000000D+00 E=-2.116000D-01 + MO Center= -1.7D-01, 1.0D+00, 4.5D-03, r^2= 2.0D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 -3.478956 -0.000000 1 Ra s 2 2.621359 0.000000 1 Ra s + 1 0.756259 0.000000 1 Ra s 3 0.630237 0.000000 1 Ra s + + Vector 28 Occ=0.000000D+00 E=-2.116000D-01 + MO Center= 6.5D-31, 1.4D-29, 6.7D-31, r^2= 1.9D-28 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 27 -2.035561 -2.821281 1 Ra s 25 1.533775 2.125807 1 Ra s + 24 0.442492 0.613293 1 Ra s 26 0.368756 0.511094 1 Ra s + + Vector 29 Occ=0.000000D+00 E=-1.723482D-01 + MO Center= -6.7D-02, 4.1D-01, 1.8D-03, r^2= 7.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 23 0.909758 -0.000549 1 Ra d 2 19 -0.000549 -0.909758 1 Ra d -2 + 45 0.493734 0.001217 1 Ra d 1 18 -0.442510 0.000267 1 Ra d 2 + 14 0.000267 0.442510 1 Ra d -2 43 0.001766 0.416024 1 Ra d -1 + 40 -0.240154 -0.000592 1 Ra d 1 38 -0.000859 -0.202355 1 Ra d -1 + 21 -0.044866 -0.001722 1 Ra d 0 20 0.027098 0.006971 1 Ra d -1 + + Vector 30 Occ=0.000000D+00 E=-1.723482D-01 + MO Center= -4.1D-02, 2.5D-01, 1.1D-03, r^2= 4.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 22 0.698970 -0.292185 1 Ra d 1 44 0.595649 -0.092286 1 Ra d 0 + 42 -0.424525 -0.366247 1 Ra d -2 46 -0.366247 0.424525 1 Ra d 2 + 21 -0.039293 0.388767 1 Ra d 0 17 -0.339982 0.142120 1 Ra d 1 + 20 -0.132340 0.332724 1 Ra d -1 43 -0.343212 -0.037901 1 Ra d -1 + 45 0.030158 -0.330153 1 Ra d 1 39 -0.289726 0.044888 1 Ra d 0 + + Vector 31 Occ=0.000000D+00 E=-1.723482D-01 + MO Center= -4.2D-04, 2.6D-03, 1.1D-05, r^2= 4.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 42 0.336651 0.577666 1 Ra d -2 46 0.577666 -0.336651 1 Ra d 2 + 20 -0.028881 0.574268 1 Ra d -1 21 0.066032 0.467637 1 Ra d 0 + 43 -0.405380 0.059714 1 Ra d -1 45 -0.054657 -0.404591 1 Ra d 1 + 44 0.329592 0.227714 1 Ra d 0 22 -0.003397 0.365532 1 Ra d 1 + 37 -0.163748 -0.280979 1 Ra d -2 41 -0.280979 0.163748 1 Ra d 2 + + Vector 32 Occ=0.000000D+00 E=-1.723482D-01 + MO Center= -3.7D-02, 2.3D-01, 1.0D-03, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 21 -0.506221 -0.443377 1 Ra d 0 20 0.359448 0.491695 1 Ra d -1 + 43 0.399986 -0.458682 1 Ra d -1 45 0.418118 0.367965 1 Ra d 1 + 44 0.434856 -0.342032 1 Ra d 0 22 0.261497 -0.232969 1 Ra d 1 + 16 0.246228 0.215660 1 Ra d 0 15 -0.174837 -0.239162 1 Ra d -1 + 38 -0.194555 0.223105 1 Ra d -1 40 -0.203374 -0.178980 1 Ra d 1 + + Vector 33 Occ=0.000000D+00 E=-1.700867D-01 + MO Center= -1.0D-01, 6.2D-01, 2.7D-03, r^2= 1.1D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 23 -1.124971 -0.000655 1 Ra d 2 19 0.003999 -0.763837 1 Ra d -2 + 18 0.564188 0.000328 1 Ra d 2 14 -0.002006 0.383074 1 Ra d -2 + 45 0.380134 -0.002499 1 Ra d 1 43 0.004190 0.342134 1 Ra d -1 + 40 -0.190642 0.001253 1 Ra d 1 38 -0.002101 -0.171585 1 Ra d -1 + 20 -0.032940 0.004918 1 Ra d -1 21 0.032909 0.001464 1 Ra d 0 + + Vector 34 Occ=0.000000D+00 E=-1.700867D-01 + MO Center= -4.2D-02, 2.5D-01, 1.1D-03, r^2= 4.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 0.996874 0.286608 1 Ra d 1 21 0.679030 0.116437 1 Ra d 0 + 19 -0.222835 0.612930 1 Ra d -2 40 -0.499945 -0.143738 1 Ra d 1 + 16 -0.340543 -0.058395 1 Ra d 0 14 0.111755 -0.307392 1 Ra d -2 + 43 -0.152158 0.212797 1 Ra d -1 22 -0.084267 -0.168877 1 Ra d 1 + 38 0.076309 -0.106720 1 Ra d -1 42 0.124724 -0.009432 1 Ra d -2 + + Vector 35 Occ=0.000000D+00 E=-1.700867D-01 + MO Center= -6.1D-02, 3.7D-01, 1.6D-03, r^2= 6.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 22 0.554436 0.764291 1 Ra d 1 20 0.674046 -0.454745 1 Ra d -1 + 46 0.236938 0.480336 1 Ra d 2 17 -0.278057 -0.383302 1 Ra d 1 + 15 -0.338043 0.228061 1 Ra d -1 42 -0.238833 0.267652 1 Ra d -2 + 41 -0.118828 -0.240895 1 Ra d 2 43 -0.001837 0.257217 1 Ra d -1 + 37 0.119778 -0.134231 1 Ra d -2 19 -0.014543 0.176581 1 Ra d -2 + + Vector 36 Occ=0.000000D+00 E=-1.700867D-01 + MO Center= -6.6D-03, 4.1D-02, 1.8D-04, r^2= 7.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 42 -0.851645 0.444371 1 Ra d -2 46 -0.373514 -0.859002 1 Ra d 2 + 37 0.427111 -0.222858 1 Ra d -2 41 0.187322 0.430801 1 Ra d 2 + 44 -0.213394 -0.351281 1 Ra d 0 22 0.194060 0.195455 1 Ra d 1 + 20 -0.210169 0.052346 1 Ra d -1 39 0.107020 0.176172 1 Ra d 0 + 17 -0.097324 -0.098023 1 Ra d 1 15 0.105402 -0.026252 1 Ra d -1 + + Vector 37 Occ=0.000000D+00 E=-1.700867D-01 + MO Center= -6.3D-02, 3.9D-01, 1.7D-03, r^2= 7.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 43 0.128853 -0.981303 1 Ra d -1 21 0.858433 0.037234 1 Ra d 0 + 38 -0.064621 0.492137 1 Ra d -1 19 0.103688 -0.455377 1 Ra d -2 + 16 -0.430516 -0.018673 1 Ra d 0 20 0.211319 -0.197025 1 Ra d -1 + 14 -0.052001 0.228378 1 Ra d -2 42 -0.136215 0.115505 1 Ra d -2 + 44 0.166676 0.057264 1 Ra d 0 22 0.004564 0.145196 1 Ra d 1 + + Vector 38 Occ=0.000000D+00 E=-1.700867D-01 + MO Center= -3.0D-02, 1.8D-01, 8.1D-04, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 44 -0.703551 -0.739907 1 Ra d 0 20 -0.481441 0.488596 1 Ra d -1 + 39 0.352840 0.371073 1 Ra d 0 22 0.323795 0.372931 1 Ra d 1 + 42 0.309496 -0.270990 1 Ra d -2 15 0.241449 -0.245037 1 Ra d -1 + 46 0.188589 0.255241 1 Ra d 2 17 -0.162388 -0.187030 1 Ra d 1 + 21 0.196044 0.084867 1 Ra d 0 37 -0.155216 0.135905 1 Ra d -2 + + Vector 39 Occ=0.000000D+00 E=-1.515007D-01 + MO Center= -5.6D-02, 3.4D-01, 1.5D-03, r^2= 9.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 -0.241278 1.902551 1 Ra px 36 0.241278 -1.902551 1 Ra pz + 12 1.902551 0.241278 1 Ra py 8 0.198514 -1.565349 1 Ra px + 33 -0.198514 1.565349 1 Ra pz 9 -1.565349 -0.198514 1 Ra py + 34 -0.439193 0.009050 1 Ra px 35 -0.009050 -0.439193 1 Ra py + 13 -0.439193 0.009050 1 Ra pz 5 0.052915 -0.417255 1 Ra px + + Vector 40 Occ=0.000000D+00 E=-1.515007D-01 + MO Center= -5.5D-02, 3.4D-01, 1.5D-03, r^2= 8.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 34 -1.897812 -0.276086 1 Ra px 13 -1.897812 -0.276086 1 Ra pz + 35 0.276086 -1.897812 1 Ra py 31 1.561450 0.227154 1 Ra px + 10 1.561450 0.227154 1 Ra pz 32 -0.227154 1.561450 1 Ra py + 11 0.126124 -0.420791 1 Ra px 12 -0.420791 -0.126124 1 Ra py + 36 -0.126124 0.420791 1 Ra pz 28 0.416216 0.060549 1 Ra px + + Vector 41 Occ=0.000000D+00 E=-1.427333D-01 + MO Center= -3.7D-02, 2.3D-01, 9.9D-04, r^2= 5.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 34 -1.738506 1.810857 1 Ra px 31 1.473840 -1.535177 1 Ra px + 13 1.489629 -1.252001 1 Ra pz 10 -1.262852 1.061400 1 Ra pz + 11 -0.615234 -0.920345 1 Ra px 8 0.521572 0.780234 1 Ra px + 36 -0.213778 -0.594984 1 Ra pz 35 0.558856 0.248877 1 Ra py + 33 0.181233 0.504405 1 Ra pz 28 0.361076 -0.376103 1 Ra px + + Vector 42 Occ=0.000000D+00 E=-1.427333D-01 + MO Center= -2.3D-02, 1.4D-01, 6.3D-04, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 36 -0.808491 -2.504155 1 Ra pz 33 0.685409 2.122929 1 Ra pz + 11 -0.812433 -1.473837 1 Ra px 8 0.688751 1.249464 1 Ra px + 12 -1.030319 -0.003942 1 Ra py 34 0.682657 -0.612709 1 Ra px + 9 0.873466 0.003342 1 Ra py 31 -0.578731 0.519432 1 Ra px + 35 -0.113887 -0.657671 1 Ra py 32 0.096550 0.557549 1 Ra py + + Vector 43 Occ=0.000000D+00 E=-1.427333D-01 + MO Center= -1.0D-01, 6.2D-01, 2.7D-03, r^2= 1.6D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 2.576254 -0.131533 1 Ra py 9 -2.184052 0.111508 1 Ra py + 11 -0.534896 -1.960144 1 Ra px 8 0.453465 1.661737 1 Ra px + 13 -0.754723 0.168536 1 Ra pz 36 -0.403364 0.616110 1 Ra pz + 10 0.639826 -0.142878 1 Ra pz 34 0.603788 -0.207014 1 Ra px + 33 0.341957 -0.522315 1 Ra pz 31 -0.511869 0.175499 1 Ra px + + Vector 44 Occ=0.000000D+00 E=-1.427333D-01 + MO Center= -5.0D-02, 3.1D-01, 1.4D-03, r^2= 8.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 0.755246 2.611898 1 Ra py 32 -0.640270 -2.214270 1 Ra py + 13 -1.846737 0.438219 1 Ra pz 10 1.565595 -0.371506 1 Ra pz + 34 -0.765161 0.317027 1 Ra px 31 0.648675 -0.268764 1 Ra px + 36 -0.334071 -0.508307 1 Ra pz 29 -0.156860 -0.542474 1 Ra py + 33 0.283213 0.430924 1 Ra pz 12 -0.491201 0.110308 1 Ra py + + Vector 45 Occ=0.000000D+00 E= 1.365077D+01 + MO Center= -1.7D-01, 1.0D+00, 4.5D-03, r^2= 9.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 3.772610 0.000000 1 Ra s 3 -3.493972 0.000000 1 Ra s + 2 1.288436 0.000000 1 Ra s 4 -1.093397 -0.000000 1 Ra s + + Vector 46 Occ=0.000000D+00 E= 1.365077D+01 + MO Center= -2.9D-32, 2.3D-32, -3.1D-32, r^2= 9.5D-31 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 0.507295 3.738346 1 Ra s 26 -0.469827 -3.462240 1 Ra s + 25 0.173253 1.276734 1 Ra s 27 -0.147027 -1.083466 1 Ra s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 1 1 1 5 6 7 5 6 7 + overlap 0.759 0.260 0.022 0.230 0.984 0.984 0.984 0.044 0.044 0.044 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 6 7 6 6 5 7 6 6 6 + overlap 0.030 0.030 0.030 0.000 0.000 0.000 0.000 0.000 0.000 0.000 + + + alpha 21 22 23 + beta 7 5 5 + overlap 0.000 0.000 0.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0108 (Exact = 0.0000) + + force mos in atomic + + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ra user specified 9 23 4s3p2d + O cc-pvdz 6 14 3s2p1d + C cc-pvdz 6 14 3s2p1d + H cc-pvdz 3 5 2s1p + bqRa user specified 9 23 4s3p2d + bqO cc-pvdz 6 14 3s2p1d + bqC cc-pvdz 6 14 3s2p1d + bqH cc-pvdz 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 10 + No. of electrons : 8 + Alpha electrons : 4 + Beta electrons : 4 + Charge : 2 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 131 + number of shells: 57 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + Ra 2.15 123 12.0 590 + bqO 0.60 49 13.0 434 + bqC 0.70 49 13.0 434 + bqH 0.35 45 15.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -27.42906635 + + Renormalizing density from 10.00 to 8 + + Non-variational initial energy + ------------------------------ + + Total energy = -21.827359 + 1-e energy = -31.831738 + 2-e energy = 10.004378 + HOMO = -1.443598 + LUMO = -0.620354 + + Time prior to 1st pass: 85.2 + + Grid_pts file = ./bsse_sodft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 60 Max. recs in file = 8496331 + + Grid integrated density: 7.999988192837 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.41 25414686 + Stack Space remaining (MW): 26.07 26073260 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -23.8201557952 -2.38D+01 3.28D-03 3.63D-02 91.6 + 3.28D-03 3.63D-02 + Grid integrated density: 7.999987216348 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -23.8386181452 -1.85D-02 3.97D-04 3.57D-04 97.7 + 3.97D-04 3.57D-04 + Grid integrated density: 7.999987269246 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 3 -23.8387727390 -1.55D-04 4.70D-05 6.65D-06 103.8 + 4.70D-05 6.65D-06 + Grid integrated density: 7.999987308203 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 4 -23.8387751268 -2.39D-06 1.40D-05 1.05D-06 109.9 + 1.40D-05 1.05D-06 + Grid integrated density: 7.999987292454 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 5 -23.8387755725 -4.46D-07 1.02D-07 3.97D-11 116.0 + 1.02D-07 3.97D-11 + Grid integrated density: 7.999987292458 + Requested integration accuracy: 0.10E-05 + + + Total SO-DFT energy = -23.838775572467 + One electron energy = -35.394234351547 + Coulomb energy = 14.555497560709 + Exchange-Corr. energy = -3.000038781629 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 7.999987292458 + + Total iterative time = 36.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.919875D+00 + MO Center= -4.9D-09, 3.0D-08, -3.1D-10, r^2= 8.0D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 132 0.352277 0.777250 1 Ra s 133 -0.150202 -0.331394 1 Ra s + 135 0.125537 0.276956 1 Ra s 140 0.047182 0.103980 1 Ra py + 143 -0.038304 -0.084392 1 Ra py 256 0.018453 0.040609 10 bq py + 139 -0.015260 -0.034181 1 Ra px 137 0.014668 0.032445 1 Ra py + 213 0.012874 0.028397 6 bq s 185 0.012290 0.027056 4 bq s + + Vector 2 Occ=1.000000D+00 E=-1.919875D+00 + MO Center= -1.7D-01, 1.0D+00, 4.5D-03, r^2= 8.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 0.853356 -0.000001 1 Ra s 2 -0.363844 -0.000002 1 Ra s + 4 0.304079 0.000010 1 Ra s 9 0.114184 0.000050 1 Ra py + 12 -0.092678 -0.000050 1 Ra py 125 0.044605 0.000043 10 bq py + 8 -0.037432 0.000211 1 Ra px 6 0.035607 -0.000034 1 Ra py + 82 0.031179 0.000003 6 bq s 54 0.029716 0.000025 4 bq s + + Vector 3 Occ=1.000000D+00 E=-1.188909D+00 + MO Center= -5.7D-02, 3.5D-01, 1.5D-03, r^2= 6.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 6 -0.528230 -0.194127 1 Ra py 5 0.197516 -0.519548 1 Ra px + 138 -0.191211 0.514603 1 Ra pz 141 0.048635 -0.129909 1 Ra pz + 8 -0.042576 0.124458 1 Ra px 9 0.122691 0.044524 1 Ra py + 144 -0.039575 0.105680 1 Ra pz 11 0.032852 -0.100694 1 Ra px + 12 -0.094769 -0.037426 1 Ra py 137 0.000195 -0.054070 1 Ra py + + Vector 4 Occ=1.000000D+00 E=-1.188909D+00 + MO Center= -5.1D-04, 3.2D-03, 1.4D-05, r^2= 7.3D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 137 -0.562766 0.002394 1 Ra py 136 0.008540 0.555761 1 Ra px + 7 0.004299 0.548962 1 Ra pz 10 -0.001428 -0.138707 1 Ra pz + 139 0.002410 -0.131517 1 Ra px 140 0.130520 -0.000024 1 Ra py + 13 0.001172 0.112841 1 Ra pz 142 -0.003448 0.105861 1 Ra px + 143 -0.101850 0.002872 1 Ra py 6 0.018252 -0.050897 1 Ra py + + Vector 5 Occ=1.000000D+00 E=-9.972920D-01 + MO Center= -1.1D-01, 6.7D-01, 3.0D-03, r^2= 1.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 6 -0.766122 0.162936 1 Ra py 5 0.263651 0.469924 1 Ra px + 138 0.103612 -0.302861 1 Ra pz 9 -0.043342 0.007581 1 Ra py + 12 0.037841 -0.008099 1 Ra py 137 -0.017032 0.033437 1 Ra py + 7 -0.010231 -0.035355 1 Ra pz 136 -0.022797 0.018660 1 Ra px + 8 0.013162 0.023611 1 Ra px 82 0.026534 0.000931 6 bq s + + Vector 6 Occ=1.000000D+00 E=-9.972920D-01 + MO Center= -8.8D-03, 5.4D-02, 2.5D-04, r^2= 1.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 137 -0.177830 -0.762802 1 Ra py 136 0.537409 0.039137 1 Ra px + 7 0.230196 -0.222419 1 Ra pz 140 -0.011542 -0.042459 1 Ra py + 143 0.008737 0.037698 1 Ra py 6 -0.023039 0.029620 1 Ra py + 138 -0.036354 0.005751 1 Ra pz 5 -0.007213 0.028563 1 Ra px + 139 0.026966 0.001890 1 Ra px 213 0.012111 0.023628 6 bq s + + Vector 7 Occ=1.000000D+00 E=-9.962423D-01 + MO Center= -2.6D-02, 1.6D-01, 6.1D-04, r^2= 3.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 138 0.196016 -0.584860 1 Ra pz 5 0.008844 -0.483850 1 Ra px + 7 -0.381593 0.228392 1 Ra pz 136 0.368452 -0.120674 1 Ra px + 6 -0.097659 -0.184844 1 Ra py 137 0.107736 0.011230 1 Ra py + 141 0.011633 -0.032535 1 Ra pz 144 -0.011151 0.031425 1 Ra pz + 8 0.000266 -0.025150 1 Ra px + + Vector 8 Occ=1.000000D+00 E=-9.962423D-01 + MO Center= -2.7D-02, 1.7D-01, 7.5D-04, r^2= 3.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 7 -0.387414 0.479994 1 Ra pz 136 0.403026 -0.267879 1 Ra px + 138 0.012900 0.444534 1 Ra pz 5 0.096611 0.375480 1 Ra px + 137 0.208349 -0.017184 1 Ra py 6 0.067452 0.084755 1 Ra py + 10 -0.021159 0.027316 1 Ra pz 13 0.020483 -0.026312 1 Ra pz + 139 0.021053 -0.013761 1 Ra px + + Vector 9 Occ=0.000000D+00 E=-4.923660D-01 + MO Center= -1.7D-01, 1.0D+00, 3.9D-03, r^2= 5.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 -2.392775 0.001316 1 Ra s 4 1.633050 -0.000763 1 Ra s + 1 -0.456485 0.000249 1 Ra s 3 -0.277073 0.000139 1 Ra s + 9 0.226357 0.000992 1 Ra py 12 -0.176142 -0.000910 1 Ra py + 125 0.083299 0.000613 10 bq py 8 -0.074562 0.004577 1 Ra px + 82 0.070278 -0.000153 6 bq s 6 0.063629 0.000439 1 Ra py + + Vector 10 Occ=0.000000D+00 E=-4.923660D-01 + MO Center= 1.4D-08, 9.6D-06, -2.3D-06, r^2= 6.4D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 133 -1.492993 1.869852 1 Ra s 135 1.018851 -1.276244 1 Ra s + 132 -0.284826 0.356725 1 Ra s 134 -0.172872 0.216529 1 Ra s + 140 0.140364 -0.177584 1 Ra py 143 -0.109118 0.138275 1 Ra py + 256 0.051460 -0.065505 10 bq py 139 -0.050069 0.055439 1 Ra px + 213 0.043940 -0.054848 6 bq s 137 0.039331 -0.050019 1 Ra py + + Vector 11 Occ=0.000000D+00 E=-4.292076D-01 + MO Center= -2.1D-03, 1.3D-02, -1.8D-05, r^2= 5.6D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 145 -0.365841 -0.810888 1 Ra d -2 149 -0.790550 0.322715 1 Ra d 2 + 15 -0.067568 -0.632593 1 Ra d -1 147 -0.412908 -0.106691 1 Ra d 0 + 150 0.167604 0.367884 1 Ra d -2 154 0.366483 -0.151891 1 Ra d 2 + 20 0.031906 0.293935 1 Ra d -1 17 0.061658 -0.239618 1 Ra d 1 + 152 0.189847 0.044190 1 Ra d 0 140 -0.159766 -0.029429 1 Ra py + + Vector 12 Occ=0.000000D+00 E=-4.292076D-01 + MO Center= -8.9D-02, 4.7D-01, -1.0D-04, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 14 -0.598282 0.658361 1 Ra d -2 18 -0.652328 -0.550983 1 Ra d 2 + 146 0.259538 -0.580843 1 Ra d -1 16 -0.425677 -0.025976 1 Ra d 0 + 19 0.272979 -0.298182 1 Ra d -2 23 0.301700 0.257600 1 Ra d 2 + 151 -0.121080 0.269733 1 Ra d -1 148 0.015319 -0.246949 1 Ra d 1 + 21 0.194217 0.016570 1 Ra d 0 9 -0.161048 -0.021325 1 Ra py + + Vector 13 Occ=0.000000D+00 E=-4.272348D-01 + MO Center= -6.5D-02, 4.0D-01, 3.5D-03, r^2= 1.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 148 -0.761996 -0.056513 1 Ra d 1 16 0.754521 -0.032132 1 Ra d 0 + 146 0.093757 0.545112 1 Ra d -1 17 -0.366062 0.070162 1 Ra d 1 + 14 -0.189204 0.320771 1 Ra d -2 153 0.352627 0.026956 1 Ra d 1 + 21 -0.347626 0.016551 1 Ra d 0 147 -0.340193 0.041637 1 Ra d 0 + 18 -0.217440 -0.243170 1 Ra d 2 151 -0.044906 -0.253249 1 Ra d -1 + + Vector 14 Occ=0.000000D+00 E=-4.272348D-01 + MO Center= -6.1D-02, 3.7D-01, 1.1D-03, r^2= 1.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 0.722164 0.249621 1 Ra d 1 147 0.680222 0.328073 1 Ra d 0 + 15 -0.301805 0.463520 1 Ra d -1 148 -0.308421 -0.209286 1 Ra d 1 + 145 -0.046832 -0.369458 1 Ra d -2 22 -0.334512 -0.114778 1 Ra d 1 + 152 -0.312703 -0.152755 1 Ra d 0 16 0.295951 0.172853 1 Ra d 0 + 149 -0.295915 0.137282 1 Ra d 2 20 0.141451 -0.214809 1 Ra d -1 + + Vector 15 Occ=0.000000D+00 E=-4.176265D-01 + MO Center= -1.6D-02, 8.6D-02, 6.2D-04, r^2= 3.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 145 0.050112 -0.941569 1 Ra d -2 149 0.929808 -0.056867 1 Ra d 2 + 154 -0.417332 0.023389 1 Ra d 2 150 -0.023711 0.415307 1 Ra d -2 + 147 0.322075 -0.229258 1 Ra d 0 15 -0.282653 -0.196092 1 Ra d -1 + 17 -0.259517 0.030423 1 Ra d 1 152 -0.144849 0.097851 1 Ra d 0 + 20 0.126332 0.088383 1 Ra d -1 18 -0.135874 0.014190 1 Ra d 2 + + Vector 16 Occ=0.000000D+00 E=-4.176265D-01 + MO Center= -1.0D-01, 5.7D-01, 5.9D-04, r^2= 2.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 14 -0.649392 -0.683632 1 Ra d -2 18 -0.744139 0.560388 1 Ra d 2 + 23 0.332611 -0.253147 1 Ra d 2 19 0.287656 0.300492 1 Ra d -2 + 16 -0.393810 0.034719 1 Ra d 0 146 -0.087683 0.332651 1 Ra d -1 + 148 -0.217142 0.145341 1 Ra d 1 21 0.173699 -0.019611 1 Ra d 0 + 151 0.038710 -0.149241 1 Ra d -1 149 -0.112559 0.077418 1 Ra d 2 + + Vector 17 Occ=0.000000D+00 E=-4.167090D-01 + MO Center= -2.5D-02, 1.5D-01, 2.9D-05, r^2= 6.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 15 0.353730 0.839086 1 Ra d -1 147 -0.515601 -0.036217 1 Ra d 0 + 17 -0.289270 0.365337 1 Ra d 1 146 0.283922 0.339434 1 Ra d -1 + 20 -0.159788 -0.376254 1 Ra d -1 145 0.057604 -0.401863 1 Ra d -2 + 149 -0.074662 0.372720 1 Ra d 2 148 0.264703 -0.040724 1 Ra d 1 + 14 0.237785 0.105487 1 Ra d -2 16 -0.070725 0.241510 1 Ra d 0 + + Vector 18 Occ=0.000000D+00 E=-4.167090D-01 + MO Center= -3.8D-02, 2.2D-01, 8.2D-04, r^2= 9.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 146 0.428364 -0.803551 1 Ra d -1 16 0.516761 0.010689 1 Ra d 0 + 148 -0.254948 -0.390063 1 Ra d 1 15 -0.313533 0.312288 1 Ra d -1 + 151 -0.193250 0.360214 1 Ra d -1 14 -0.020924 -0.405431 1 Ra d -2 + 18 0.040555 0.377955 1 Ra d 2 17 -0.259920 -0.064560 1 Ra d 1 + 145 0.246371 -0.083489 1 Ra d -2 147 -0.048532 -0.246928 1 Ra d 0 + + Vector 19 Occ=0.000000D+00 E=-4.157649D-01 + MO Center= -8.1D-02, 5.0D-01, 3.6D-03, r^2= 2.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 148 -0.774062 -0.349842 1 Ra d 1 16 -0.758285 -0.048324 1 Ra d 0 + 17 0.415413 -0.001512 1 Ra d 1 147 -0.367813 -0.128020 1 Ra d 0 + 153 0.346203 0.156380 1 Ra d 1 18 0.360628 0.068681 1 Ra d 2 + 21 0.337760 0.021577 1 Ra d 0 146 0.303404 0.111530 1 Ra d -1 + 14 0.242413 0.025434 1 Ra d -2 149 0.204404 0.051797 1 Ra d 2 + + Vector 20 Occ=0.000000D+00 E=-4.157649D-01 + MO Center= -8.8D-02, 5.4D-01, 2.2D-03, r^2= 2.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 0.849281 -0.016836 1 Ra d 1 147 -0.716069 -0.254119 1 Ra d 0 + 148 0.381268 0.164940 1 Ra d 1 16 0.388510 0.027129 1 Ra d 0 + 22 -0.379810 0.007449 1 Ra d 1 149 0.358543 0.078846 1 Ra d 2 + 152 0.318976 0.113143 1 Ra d 0 15 -0.322810 -0.016929 1 Ra d -1 + 145 0.232849 0.072060 1 Ra d -2 18 -0.208288 -0.032861 1 Ra d 2 + + Vector 21 Occ=0.000000D+00 E=-3.245000D-01 + MO Center= -3.1D-02, 1.9D-01, 4.4D-04, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 140 0.844491 -1.003844 1 Ra py 139 -0.985385 -0.810357 1 Ra px + 10 -0.977809 -0.807795 1 Ra pz 143 -0.515363 0.626260 1 Ra py + 13 0.622279 0.513983 1 Ra pz 142 0.616520 0.517276 1 Ra px + 7 -0.159239 -0.131240 1 Ra pz 136 -0.141981 -0.129634 1 Ra px + 137 0.110456 -0.142727 1 Ra py 133 0.086974 -0.053663 1 Ra s + + Vector 22 Occ=0.000000D+00 E=-3.245000D-01 + MO Center= -6.2D-02, 3.9D-01, 1.5D-03, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 1.243304 0.418404 1 Ra py 8 -0.420384 1.204549 1 Ra px + 141 0.415245 -1.198421 1 Ra pz 12 -0.765842 -0.266997 1 Ra py + 144 -0.264314 0.762593 1 Ra pz 11 0.257683 -0.762411 1 Ra px + 138 0.067786 -0.194900 1 Ra pz 5 -0.053879 0.184555 1 Ra px + 6 0.168561 0.064488 1 Ra py 2 0.102195 0.000618 1 Ra s + + Vector 23 Occ=0.000000D+00 E=-3.030241D-01 + MO Center= -2.1D-03, 1.3D-02, -4.2D-05, r^2= 1.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 140 0.859173 1.186355 1 Ra py 139 -1.064193 0.435947 1 Ra px + 143 -0.472035 -0.662453 1 Ra py 142 0.598618 -0.253363 1 Ra px + 10 -0.153035 0.568501 1 Ra pz 13 0.087390 -0.325125 1 Ra pz + 141 0.223755 -0.057118 1 Ra pz 8 0.157247 -0.113871 1 Ra px + 137 0.070864 0.109098 1 Ra py 144 -0.125359 0.033587 1 Ra pz + + Vector 24 Occ=0.000000D+00 E=-3.030241D-01 + MO Center= -9.9D-02, 6.3D-01, 3.3D-03, r^2= 5.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 -1.416936 0.371359 1 Ra py 8 0.545604 1.012360 1 Ra px + 12 0.785242 -0.212266 1 Ra py 11 -0.301742 -0.575750 1 Ra px + 141 0.242603 -0.536430 1 Ra pz 144 -0.138845 0.306701 1 Ra pz + 10 -0.136644 -0.186165 1 Ra pz 139 0.049228 0.187803 1 Ra px + 6 -0.124008 0.039321 1 Ra py 13 0.075548 0.105525 1 Ra pz + + Vector 25 Occ=0.000000D+00 E=-3.025524D-01 + MO Center= -8.8D-03, 5.4D-02, 1.7D-04, r^2= 5.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 0.440512 1.250106 1 Ra pz 141 -0.055726 0.840948 1 Ra pz + 8 0.157091 0.805437 1 Ra px 139 -0.009107 -0.799318 1 Ra px + 13 -0.251311 -0.713514 1 Ra pz 140 0.355020 -0.399222 1 Ra py + 144 0.032230 -0.478781 1 Ra pz 11 -0.089442 -0.457733 1 Ra px + 142 0.003332 0.452757 1 Ra px 143 -0.196868 0.227102 1 Ra py + + Vector 26 Occ=0.000000D+00 E=-3.025524D-01 + MO Center= -9.3D-03, 6.0D-02, -1.6D-04, r^2= 5.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 141 -0.220713 1.306943 1 Ra pz 10 -0.198420 -0.819102 1 Ra pz + 139 -0.017334 0.820431 1 Ra px 8 0.127434 0.789147 1 Ra px + 144 0.125859 -0.745935 1 Ra pz 9 0.417942 0.332779 1 Ra py + 13 0.113464 0.466258 1 Ra pz 142 0.010016 -0.466282 1 Ra px + 11 -0.073982 -0.446684 1 Ra px 12 -0.232736 -0.190174 1 Ra py + + Vector 27 Occ=0.000000D+00 E=-2.115817D-01 + MO Center= -1.7D-01, 1.0D+00, 4.9D-03, r^2= 2.0D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 3.506771 -0.000002 1 Ra s 2 -2.671935 0.000027 1 Ra s + 1 -0.770002 0.000007 1 Ra s 3 -0.636453 0.000003 1 Ra s + 9 0.112006 0.000254 1 Ra py 12 -0.094412 -0.000539 1 Ra py + 82 0.045694 -0.000048 6 bq s 125 0.042356 0.000179 10 bq py + 8 -0.039461 0.000948 1 Ra px 6 0.034073 0.000166 1 Ra py + + Vector 28 Occ=0.000000D+00 E=-2.115817D-01 + MO Center= 1.7D-07, -9.0D-08, 7.9D-08, r^2= 4.7D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 135 3.457916 -0.583316 1 Ra s 133 -2.634715 0.444424 1 Ra s + 132 -0.759276 0.128076 1 Ra s 134 -0.627586 0.105865 1 Ra s + 140 0.110403 -0.018881 1 Ra py 143 -0.093007 0.016236 1 Ra py + 213 0.045066 -0.007554 6 bq s 256 0.041737 -0.007222 10 bq py + 139 -0.039069 0.005629 1 Ra px 137 0.033570 -0.005831 1 Ra py + + Vector 29 Occ=0.000000D+00 E=-1.727638D-01 + MO Center= -3.0D-02, 1.8D-01, 7.2D-04, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 150 -0.369058 0.711168 1 Ra d -2 20 -0.563289 0.414559 1 Ra d -1 + 154 0.596113 0.328924 1 Ra d 2 152 0.184999 0.592975 1 Ra d 0 + 145 0.199603 -0.388457 1 Ra d -2 149 -0.304838 -0.174234 1 Ra d 2 + 15 0.278407 -0.205267 1 Ra d -1 147 -0.095694 -0.316339 1 Ra d 0 + 22 -0.141871 0.228810 1 Ra d 1 153 0.001114 -0.184567 1 Ra d 1 + + Vector 30 Occ=0.000000D+00 E=-1.727638D-01 + MO Center= -9.7D-02, 5.3D-01, 1.0D-02, r^2= 8.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 19 0.627650 -0.498016 1 Ra d -2 151 -0.299421 0.632061 1 Ra d -1 + 23 0.436659 0.522370 1 Ra d 2 21 0.617384 0.068415 1 Ra d 0 + 14 -0.343216 0.270079 1 Ra d -2 18 -0.229217 -0.265977 1 Ra d 2 + 146 0.148353 -0.312469 1 Ra d -1 16 -0.328788 -0.033554 1 Ra d 0 + 153 -0.197524 0.182936 1 Ra d 1 22 -0.180961 0.036322 1 Ra d 1 + + Vector 31 Occ=0.000000D+00 E=-1.725938D-01 + MO Center= -2.3D-02, 1.3D-01, 4.0D-03, r^2= 2.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 22 0.493659 -0.637877 1 Ra d 1 152 0.581964 -0.445992 1 Ra d 0 + 150 -0.569618 -0.097287 1 Ra d -2 154 -0.028873 0.502460 1 Ra d 2 + 20 0.064743 0.454661 1 Ra d -1 17 -0.244999 0.313462 1 Ra d 1 + 147 -0.288390 0.223249 1 Ra d 0 145 0.297269 0.063054 1 Ra d -2 + 149 0.004502 -0.249212 1 Ra d 2 15 -0.035154 -0.221219 1 Ra d -1 + + Vector 32 Occ=0.000000D+00 E=-1.725938D-01 + MO Center= -6.5D-02, 3.9D-01, 1.7D-03, r^2= 7.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 153 -0.804018 -0.064347 1 Ra d 1 21 0.721567 -0.130125 1 Ra d 0 + 19 -0.311508 0.486715 1 Ra d -2 23 -0.390999 -0.316891 1 Ra d 2 + 151 0.292632 0.353941 1 Ra d -1 148 0.396727 0.029840 1 Ra d 1 + 16 -0.359226 0.062976 1 Ra d 0 14 0.153485 -0.262272 1 Ra d -2 + 18 0.187320 0.164434 1 Ra d 2 146 -0.139924 -0.174915 1 Ra d -1 + + Vector 33 Occ=0.000000D+00 E=-1.703167D-01 + MO Center= -2.9D-02, 1.6D-01, 1.4D-03, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 152 0.105474 -0.902012 1 Ra d 0 22 0.126919 0.692232 1 Ra d 1 + 20 -0.469037 -0.259822 1 Ra d -1 147 -0.054918 0.469700 1 Ra d 0 + 153 -0.056450 0.360127 1 Ra d 1 17 -0.063165 -0.351559 1 Ra d 1 + 19 -0.256726 -0.199380 1 Ra d -2 21 0.178356 0.267947 1 Ra d 0 + 154 0.285426 -0.055608 1 Ra d 2 15 0.237330 0.128543 1 Ra d -1 + + Vector 34 Occ=0.000000D+00 E=-1.703167D-01 + MO Center= -8.1D-02, 5.1D-01, -8.9D-03, r^2= 8.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 21 -0.908084 -0.011569 1 Ra d 0 153 -0.670123 -0.215011 1 Ra d 1 + 151 0.197254 0.498593 1 Ra d -1 16 0.472861 0.006030 1 Ra d 0 + 22 0.364398 -0.009601 1 Ra d 1 148 0.340496 0.107914 1 Ra d 1 + 150 0.164658 0.280265 1 Ra d -2 152 -0.242746 -0.211378 1 Ra d 0 + 23 -0.091904 0.275887 1 Ra d 2 146 -0.096909 -0.251908 1 Ra d -1 + + Vector 35 Occ=0.000000D+00 E=-1.701617D-01 + MO Center= -8.0D-02, 4.4D-01, 8.3D-03, r^2= 7.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 19 -0.823529 -0.064076 1 Ra d -2 151 -0.633778 0.089442 1 Ra d -1 + 153 -0.310570 0.460514 1 Ra d 1 14 0.445835 0.037888 1 Ra d -2 + 150 -0.408167 -0.011416 1 Ra d -2 23 0.019663 0.398806 1 Ra d 2 + 154 -0.108495 -0.334547 1 Ra d 2 20 0.344192 0.053047 1 Ra d -1 + 146 0.323061 -0.045945 1 Ra d -1 152 0.109584 0.263672 1 Ra d 0 + + Vector 36 Occ=0.000000D+00 E=-1.701617D-01 + MO Center= -5.4D-02, 3.4D-01, 4.5D-03, r^2= 6.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 150 0.573583 -0.594397 1 Ra d -2 20 -0.533495 0.353636 1 Ra d -1 + 22 -0.537923 -0.138439 1 Ra d 1 145 -0.308399 0.324183 1 Ra d -2 + 19 -0.297785 0.279384 1 Ra d -2 154 0.249922 0.311403 1 Ra d 2 + 23 0.140824 0.322275 1 Ra d 2 151 -0.222299 0.268078 1 Ra d -1 + 15 0.272176 -0.179997 1 Ra d -1 21 -0.092980 -0.269975 1 Ra d 0 + + Vector 37 Occ=0.000000D+00 E=-1.700166D-01 + MO Center= -6.1D-02, 3.7D-01, 9.5D-03, r^2= 6.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 154 0.699166 0.537184 1 Ra d 2 20 0.427495 -0.488111 1 Ra d -1 + 22 0.540118 0.121663 1 Ra d 1 23 0.506780 0.154120 1 Ra d 2 + 149 -0.359649 -0.277911 1 Ra d 2 15 -0.221147 0.247187 1 Ra d -1 + 151 -0.171247 -0.282573 1 Ra d -1 19 -0.141096 0.263897 1 Ra d -2 + 17 -0.278317 -0.060722 1 Ra d 1 18 -0.265718 -0.075579 1 Ra d 2 + + Vector 38 Occ=0.000000D+00 E=-1.700166D-01 + MO Center= -7.7D-02, 4.8D-01, 2.0D-02, r^2= 7.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 23 -0.874634 -0.111419 1 Ra d 2 151 -0.040553 0.647580 1 Ra d -1 + 153 0.469002 0.294221 1 Ra d 1 154 0.468213 0.247699 1 Ra d 2 + 18 0.451026 0.056189 1 Ra d 2 146 0.017231 -0.331226 1 Ra d -1 + 20 0.320617 -0.079863 1 Ra d -1 150 0.085811 -0.286681 1 Ra d -2 + 148 -0.240284 -0.153007 1 Ra d 1 149 -0.241812 -0.133587 1 Ra d 2 + + Vector 39 Occ=0.000000D+00 E=-1.522420D-01 + MO Center= -2.0D-02, 1.4D-01, 5.8D-04, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 1.442158 -1.291631 1 Ra py 142 -1.291752 -1.410167 1 Ra px + 13 -1.256914 -1.389187 1 Ra pz 140 -1.150111 1.040228 1 Ra py + 139 1.033785 1.146757 1 Ra px 10 1.030509 1.138591 1 Ra pz + 7 0.275273 0.303962 1 Ra pz 136 0.261897 0.302321 1 Ra px + 137 -0.284787 0.267375 1 Ra py 213 0.126029 -0.037059 6 bq s + + Vector 40 Occ=0.000000D+00 E=-1.522420D-01 + MO Center= -4.0D-02, 3.4D-01, -1.0D-02, r^2= 9.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 1.825989 0.643346 1 Ra py 11 -0.655669 1.796466 1 Ra px + 144 0.631477 -1.763777 1 Ra pz 9 -1.460092 -0.522455 1 Ra py + 8 0.517781 -1.454533 1 Ra px 141 -0.517870 1.445735 1 Ra pz + 138 -0.138405 0.386021 1 Ra pz 5 0.126668 -0.379398 1 Ra px + 6 -0.365283 -0.138424 1 Ra py 82 0.130632 -0.013853 6 bq s + + Vector 41 Occ=0.000000D+00 E=-1.433888D-01 + MO Center= -1.2D-02, 7.5D-02, -1.5D-04, r^2= 2.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 1.504724 -1.835210 1 Ra py 142 1.201506 1.756626 1 Ra px + 140 -1.235528 1.477364 1 Ra py 139 -1.011580 -1.437036 1 Ra px + 13 0.919581 -0.339833 1 Ra pz 10 -0.775955 0.286947 1 Ra pz + 137 -0.290019 0.333073 1 Ra py 136 -0.246079 -0.332140 1 Ra px + 144 -0.180623 -0.135874 1 Ra pz 7 -0.189869 0.070323 1 Ra pz + + Vector 42 Occ=0.000000D+00 E=-1.433888D-01 + MO Center= -3.9D-02, 5.2D-01, -1.0D-02, r^2= 1.5D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 2.277336 -0.667777 1 Ra py 11 -1.147316 -1.792489 1 Ra px + 9 -1.842742 0.559852 1 Ra py 8 0.927376 1.492763 1 Ra px + 144 -0.672207 0.713621 1 Ra pz 141 0.567393 -0.602088 1 Ra pz + 6 -0.419930 0.136775 1 Ra py 5 0.209545 0.356318 1 Ra px + 13 0.054473 0.219361 1 Ra pz 138 0.138937 -0.147282 1 Ra pz + + Vector 43 Occ=0.000000D+00 E=-1.429719D-01 + MO Center= -1.2D-02, 8.5D-02, 1.5D-03, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 13 0.759230 2.483245 1 Ra pz 10 -0.642883 -2.099085 1 Ra pz + 142 0.298612 -1.576455 1 Ra px 139 -0.256643 1.317766 1 Ra px + 143 0.726119 -0.972844 1 Ra py 140 -0.593560 0.806756 1 Ra py + 144 0.736548 0.448904 1 Ra pz 141 -0.621757 -0.376893 1 Ra pz + 11 0.639531 0.298378 1 Ra px 8 -0.533732 -0.250815 1 Ra px + + Vector 44 Occ=0.000000D+00 E=-1.429719D-01 + MO Center= -2.9D-02, 2.0D-01, 6.0D-03, r^2= 5.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 144 -0.550387 -2.537717 1 Ra pz 141 0.464276 2.145671 1 Ra pz + 11 -1.030559 -1.229768 1 Ra px 8 0.867584 1.024534 1 Ra px + 12 -1.108780 -0.494247 1 Ra py 9 0.911987 0.414064 1 Ra py + 13 -0.423456 0.751467 1 Ra pz 10 0.358461 -0.632563 1 Ra pz + 142 0.412320 -0.572732 1 Ra px 139 -0.343230 0.479553 1 Ra px + + Vector 45 Occ=0.000000D+00 E=-8.120264D-02 + MO Center= 5.0D-01, -1.2D+00, -3.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -1.013863 0.006811 6 bq s 4 0.979043 0.001926 1 Ra s + 9 -0.915051 0.012891 1 Ra py 114 -0.854246 0.000410 9 bq s + 109 -0.790613 0.000485 8 bq s 23 -0.639602 -0.007817 1 Ra d 2 + 120 -0.581239 -0.013778 10 bq s 8 0.529166 0.022712 1 Ra px + 96 0.524868 0.003547 7 bq s 21 -0.390122 -0.000810 1 Ra d 0 + + Vector 46 Occ=0.000000D+00 E=-8.120264D-02 + MO Center= 2.6D-05, 3.2D-05, 1.6D-05, r^2= 1.7D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -0.974413 0.280148 6 bq s 135 0.938544 -0.278684 1 Ra s + 140 -0.881353 0.246376 1 Ra py 245 -0.819500 0.241155 9 bq s + 240 -0.758485 0.223090 8 bq s 154 -0.611289 0.188353 1 Ra d 2 + 251 -0.553623 0.177567 10 bq s 139 0.501149 -0.171413 1 Ra px + 227 0.502446 -0.151814 7 bq s 152 -0.373973 0.111088 1 Ra d 0 + + Vector 47 Occ=0.000000D+00 E=-6.716341D-02 + MO Center= 4.7D-05, -2.9D-04, 5.5D-05, r^2= 5.7D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 139 1.400009 -0.282351 1 Ra px 142 -0.978112 0.199960 1 Ra px + 251 0.846088 -0.174746 10 bq s 218 -0.716002 0.149774 6 bq py + 255 -0.653072 0.129895 10 bq px 231 -0.561122 0.115503 7 bq px + 213 -0.475513 0.096591 6 bq s 145 -0.472519 0.092891 1 Ra d -2 + 136 0.437542 -0.088933 1 Ra px 217 -0.367941 0.074412 6 bq px + + Vector 48 Occ=0.000000D+00 E=-6.716341D-02 + MO Center= -7.2D-02, -6.8D-01, 3.6D-02, r^2= 8.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 8 1.407335 -0.243218 1 Ra px 11 -0.984205 0.167410 1 Ra px + 120 0.852002 -0.143157 10 bq s 87 -0.721692 0.119380 6 bq py + 124 -0.655832 0.115148 10 bq px 100 -0.564904 0.095303 7 bq px + 82 -0.478251 0.081965 6 bq s 14 -0.474121 0.084332 1 Ra d -2 + 5 0.440081 -0.075369 1 Ra px 86 -0.369941 0.063729 6 bq px + + Vector 49 Occ=0.000000D+00 E=-3.922025D-02 + MO Center= 5.1D-01, -7.0D-01, -2.2D-01, r^2= 5.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 88 -1.026041 -0.308131 6 bq pz 114 0.889368 0.264545 9 bq s + 219 0.498747 -0.506594 6 bq pz 245 -0.425868 0.430216 9 bq s + 10 0.541235 0.161533 1 Ra pz 82 -0.527691 -0.159331 6 bq s + 9 -0.498304 -0.138459 1 Ra py 102 0.457998 0.136321 7 bq pz + 120 -0.436648 -0.122142 10 bq s 12 0.365139 0.100791 1 Ra py + + Vector 50 Occ=0.000000D+00 E=-3.922025D-02 + MO Center= 2.4D-01, -3.2D-01, -9.9D-02, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 219 0.391768 -0.997108 6 bq pz 245 -0.341581 0.862718 9 bq s + 88 0.706492 -0.079086 6 bq pz 114 -0.601408 0.068982 9 bq s + 141 -0.207448 0.525351 1 Ra pz 213 0.200809 -0.513342 6 bq s + 140 0.199060 -0.477339 1 Ra py 233 -0.175834 0.444328 7 bq pz + 251 0.173789 -0.418781 10 bq s 143 -0.146388 0.349365 1 Ra py + + Vector 51 Occ=0.000000D+00 E= 3.471199D-03 + MO Center= 2.1D-06, -1.5D-05, 3.0D-07, r^2= 2.0D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 140 2.020598 0.823235 1 Ra py 143 -1.478777 -0.598610 1 Ra py + 139 -0.994882 -0.384203 1 Ra px 227 0.959699 0.397131 7 bq s + 213 0.951011 0.385595 6 bq s 133 -0.886373 -0.354377 1 Ra s + 142 0.800346 0.304759 1 Ra px 218 0.757001 0.311697 6 bq py + 251 0.711923 0.298932 10 bq s 137 0.633317 0.255620 1 Ra py + + Vector 52 Occ=0.000000D+00 E= 3.471199D-03 + MO Center= 4.7D-01, -8.3D-01, -2.2D-01, r^2= 8.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 2.181621 -0.032574 1 Ra py 12 -1.595213 0.020229 1 Ra py + 8 -1.066484 -0.003650 1 Ra px 96 1.038406 -0.021182 7 bq s + 82 1.026119 -0.013591 6 bq s 2 -0.954556 0.008000 1 Ra s + 11 0.856378 0.006959 1 Ra px 87 0.818519 -0.015258 6 bq py + 120 0.771884 -0.019749 10 bq s 6 0.682911 -0.007967 1 Ra py + + Vector 53 Occ=0.000000D+00 E= 3.444778D-02 + MO Center= 7.4D-01, -2.4D+00, -6.3D-02, r^2= 7.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 1.768826 -0.001222 1 Ra py 12 -1.601671 0.002861 1 Ra py + 109 -1.430791 0.020862 8 bq s 114 0.658685 -0.014321 9 bq s + 2 -0.643777 -0.003624 1 Ra s 82 0.632428 -0.001356 6 bq s + 125 0.547841 0.013246 10 bq py 6 0.524961 0.000969 1 Ra py + 4 0.437408 0.001268 1 Ra s 18 0.394412 -0.002828 1 Ra d 2 + + Vector 54 Occ=0.000000D+00 E= 3.444778D-02 + MO Center= 2.5D-03, -8.0D-03, -4.9D-04, r^2= 4.7D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 140 -0.340928 -1.735660 1 Ra py 143 0.306988 1.571979 1 Ra py + 240 0.256276 1.407808 8 bq s 245 -0.113353 -0.649016 9 bq s + 133 0.128075 0.630919 1 Ra s 213 -0.120994 -0.620747 6 bq s + 256 -0.118960 -0.534934 10 bq py 137 -0.102489 -0.514860 1 Ra py + 135 -0.085847 -0.428903 1 Ra s 149 -0.073513 -0.387511 1 Ra d 2 + + Vector 55 Occ=0.000000D+00 E= 5.804618D-02 + MO Center= 3.0D-05, -8.2D-05, 5.8D-06, r^2= 5.3D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 -1.039555 -0.980770 1 Ra py 140 0.850567 0.783192 1 Ra py + 135 0.805283 0.794096 1 Ra s 133 -0.654956 -0.634426 1 Ra s + 256 0.574502 0.516149 10 bq py 219 -0.540172 -0.536509 6 bq pz + 255 0.478901 0.467607 10 bq px 245 -0.429750 -0.432461 9 bq s + 217 -0.405110 -0.419534 6 bq px 232 -0.331672 -0.324323 7 bq py + + Vector 56 Occ=0.000000D+00 E= 5.804618D-02 + MO Center= 9.4D-02, -1.6D+00, -7.7D-02, r^2= 7.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 1.428488 0.044780 1 Ra py 9 -1.155132 -0.050240 1 Ra py + 4 -1.130911 -0.010454 1 Ra s 2 0.911695 0.016568 1 Ra s + 125 -0.771112 -0.042996 10 bq py 88 0.761321 0.004303 6 bq pz + 124 -0.669263 -0.009492 10 bq px 114 0.609678 -0.000545 9 bq s + 86 0.583132 -0.008888 6 bq px 101 0.463846 0.006240 7 bq py + + Vector 57 Occ=0.000000D+00 E= 7.699088D-02 + MO Center= -5.1D-05, -4.7D-04, 9.1D-06, r^2= 2.9D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 256 0.117311 -1.331611 10 bq py 139 0.127799 -1.185015 1 Ra px + 142 -0.125713 1.147769 1 Ra px 140 0.042450 -0.709510 1 Ra py + 145 -0.074730 0.701749 1 Ra d -2 217 0.067088 -0.558902 6 bq px + 204 0.053379 -0.504763 5 bq py 150 0.054548 -0.496857 1 Ra d -2 + 143 -0.016201 0.495694 1 Ra py 240 0.081941 -0.464390 8 bq s + + Vector 58 Occ=0.000000D+00 E= 7.699088D-02 + MO Center= -1.8D-01, -1.9D+00, -3.5D-02, r^2= 7.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 125 -1.336634 -0.018947 10 bq py 8 -1.191869 0.006420 1 Ra px + 11 1.154604 -0.008139 1 Ra px 9 -0.710143 -0.030046 1 Ra py + 14 0.705711 -0.002856 1 Ra d -2 86 -0.562828 0.009805 6 bq px + 73 -0.507575 0.001683 5 bq py 19 -0.499829 0.003650 1 Ra d -2 + 12 0.494765 0.034378 1 Ra py 109 -0.470322 0.034209 8 bq s + + Vector 59 Occ=0.000000D+00 E= 1.226644D-01 + MO Center= -2.6D-02, -2.1D+00, -3.6D-01, r^2= 6.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 114 1.473367 0.003780 9 bq s 4 -1.059305 0.000294 1 Ra s + 12 0.845919 0.000631 1 Ra py 2 0.781652 -0.001789 1 Ra s + 126 0.752525 -0.000085 10 bq pz 109 -0.602912 0.003345 8 bq s + 10 -0.540827 -0.000847 1 Ra pz 120 0.513242 -0.000413 10 bq s + 9 -0.500277 0.000414 1 Ra py 13 0.490391 0.000657 1 Ra pz + + Vector 60 Occ=0.000000D+00 E= 1.226644D-01 + MO Center= -1.1D-05, -4.0D-04, -1.0D-04, r^2= 2.6D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 245 0.142400 1.466474 9 bq s 135 -0.099383 -1.054632 1 Ra s + 143 0.080225 0.842107 1 Ra py 133 0.071768 0.778352 1 Ra s + 257 0.070725 0.749194 10 bq pz 240 -0.053401 -0.600551 8 bq s + 141 -0.051732 -0.538348 1 Ra pz 251 0.047883 0.511004 10 bq s + 140 -0.046662 -0.498096 1 Ra py 144 0.046798 0.488154 1 Ra pz + + Vector 61 Occ=0.000000D+00 E= 1.575471D-01 + MO Center= 9.9D-01, -1.6D+00, -3.4D-01, r^2= 6.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 2.219081 -0.002357 1 Ra py 12 -1.733571 0.003045 1 Ra py + 2 -1.665817 0.004378 1 Ra s 82 1.427832 0.010036 6 bq s + 4 1.087900 -0.003955 1 Ra s 8 -1.076972 0.015172 1 Ra px + 87 1.045516 -0.002788 6 bq py 96 -1.003375 -0.004677 7 bq s + 6 0.911337 -0.002233 1 Ra py 11 0.882020 -0.014242 1 Ra px + + Vector 62 Occ=0.000000D+00 E= 1.575471D-01 + MO Center= 2.0D-05, -2.1D-05, -1.2D-06, r^2= 2.5D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 140 -2.204496 -0.254015 1 Ra py 143 1.722040 0.199636 1 Ra py + 133 1.654572 0.193275 1 Ra s 213 -1.419757 -0.151964 6 bq s + 135 -1.080432 -0.127312 1 Ra s 139 1.068303 0.137217 1 Ra px + 218 -1.038454 -0.121346 6 bq py 227 0.997432 0.109150 7 bq s + 137 -0.905204 -0.105577 1 Ra py 142 -0.874714 -0.114183 1 Ra px + + Vector 63 Occ=0.000000D+00 E= 2.047981D-01 + MO Center= 4.8D-05, -3.1D-04, -4.4D-05, r^2= 1.7D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 255 0.591889 -0.859279 10 bq px 240 -0.460610 0.662582 8 bq s + 217 0.405309 -0.596268 6 bq px 227 0.293238 -0.432788 7 bq s + 218 0.272032 -0.394099 6 bq py 140 -0.228904 0.349264 1 Ra py + 232 -0.227212 0.324039 7 bq py 233 0.180757 -0.267928 7 bq pz + 139 -0.177637 0.263258 1 Ra px 185 0.174562 -0.256683 4 bq s + + Vector 64 Occ=0.000000D+00 E= 2.047981D-01 + MO Center= 3.4D-01, -1.7D+00, -2.0D-01, r^2= 6.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 124 1.043095 -0.025431 10 bq px 109 -0.806623 0.023133 8 bq s + 86 0.720860 -0.013116 6 bq px 96 0.522703 -0.008727 7 bq s + 87 0.478715 -0.012139 6 bq py 9 -0.417591 0.000562 1 Ra py + 101 -0.395549 0.012945 7 bq py 102 0.323166 -0.004750 7 bq pz + 8 -0.317549 0.004693 1 Ra px 54 0.310363 -0.005715 4 bq s + + Vector 65 Occ=0.000000D+00 E= 2.415972D-01 + MO Center= 1.1D+00, -1.0D+00, -6.2D-02, r^2= 5.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 1.130939 -0.089624 6 bq s 101 -1.009396 0.069876 7 bq py + 26 0.766144 -0.049187 2 bq s 87 -0.720680 0.051631 6 bq py + 96 -0.673347 0.057318 7 bq s 9 0.578150 -0.050343 1 Ra py + 109 -0.547407 0.033034 8 bq s 114 0.476736 -0.028162 9 bq s + 102 0.442383 -0.023212 7 bq pz 100 -0.415883 0.028735 7 bq px + + Vector 66 Occ=0.000000D+00 E= 2.415972D-01 + MO Center= 1.2D-03, -9.9D-04, -1.4D-04, r^2= 7.7D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -1.125288 0.144167 6 bq s 232 1.002278 -0.138574 7 bq py + 157 -0.759952 0.108947 2 bq s 218 0.715955 -0.097233 6 bq py + 227 0.670793 -0.081961 7 bq s 140 -0.576189 0.069269 1 Ra py + 240 0.542550 -0.079908 8 bq s 245 -0.472381 0.070186 9 bq s + 233 -0.437743 0.067987 7 bq pz 231 0.412939 -0.057148 7 bq px + + Vector 67 Occ=0.000000D+00 E= 2.626036D-01 + MO Center= 6.0D-05, -4.9D-05, -2.7D-05, r^2= 7.3D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 232 -1.318930 1.690137 7 bq py 213 1.092426 -1.445674 6 bq s + 240 -1.028080 1.300601 8 bq s 245 -0.737921 0.950518 9 bq s + 217 -0.658293 0.864627 6 bq px 233 -0.611082 0.804115 7 bq pz + 135 0.566822 -0.741512 1 Ra s 251 0.545311 -0.708631 10 bq s + 218 -0.515331 0.670280 6 bq py 231 0.478781 -0.608587 7 bq px + + Vector 68 Occ=0.000000D+00 E= 2.626036D-01 + MO Center= 4.7D-01, -2.4D+00, -3.5D-01, r^2= 5.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 101 -2.143431 0.042918 7 bq py 82 1.811989 -0.008104 6 bq s + 109 -1.657292 0.043538 8 bq s 114 -1.203149 0.021067 9 bq s + 86 -1.086670 0.008798 6 bq px 102 -1.009935 0.007271 7 bq pz + 4 0.933295 -0.009358 1 Ra s 120 0.894081 -0.011844 10 bq s + 87 -0.845414 0.010828 6 bq py 100 0.774122 -0.018543 7 bq px + + Vector 69 Occ=0.000000D+00 E= 2.909192D-01 + MO Center= 1.3D-04, -3.8D-04, -4.2D-05, r^2= 2.1D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -2.269504 0.638949 7 bq s 245 1.211321 -0.262094 9 bq s + 213 0.697073 -0.260650 6 bq s 233 0.640430 -0.096601 7 bq pz + 199 0.604487 -0.193933 5 bq s 251 0.571499 -0.161580 10 bq s + 256 -0.545641 0.158073 10 bq py 203 0.509303 -0.146183 5 bq px + 150 0.363206 -0.108911 1 Ra d -2 145 -0.344094 0.102695 1 Ra d -2 + + Vector 70 Occ=0.000000D+00 E= 2.909192D-01 + MO Center= -1.7D-01, -1.9D+00, -2.3D-01, r^2= 6.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -2.355919 0.092478 7 bq s 114 1.233088 -0.124445 9 bq s + 82 0.743485 0.032852 6 bq s 102 0.638989 -0.105716 7 bq pz + 68 0.634831 -0.002042 5 bq s 120 0.593470 -0.022639 10 bq s + 125 -0.567791 0.017997 10 bq py 72 0.529558 -0.018095 5 bq px + 19 0.379089 -0.008470 1 Ra d -2 14 -0.358991 0.008485 1 Ra d -2 + + Vector 71 Occ=0.000000D+00 E= 2.996674D-01 + MO Center= 3.0D-03, -7.1D-03, 3.2D-04, r^2= 4.3D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 233 -1.405259 0.184143 7 bq pz 213 1.105398 -0.205533 6 bq s + 245 -1.116051 0.120325 9 bq s 140 0.783580 -0.103756 1 Ra py + 240 0.763438 -0.101245 8 bq s 199 0.609538 -0.113042 5 bq s + 143 -0.592829 0.074762 1 Ra py 163 -0.579038 0.077026 2 bq pz + 177 0.474644 -0.059084 3 bq pz 231 -0.472787 0.048042 7 bq px + + Vector 72 Occ=0.000000D+00 E= 2.996674D-01 + MO Center= 7.4D-01, -1.3D+00, 1.6D-02, r^2= 5.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 102 -1.379157 -0.326478 7 bq pz 82 1.078677 0.317179 6 bq s + 114 -1.097964 -0.233502 9 bq s 9 0.768915 0.183117 1 Ra py + 109 0.749134 0.178565 8 bq s 68 0.594834 0.174608 5 bq s + 12 -0.582115 -0.134823 1 Ra py 32 -0.568165 -0.135669 2 bq pz + 46 0.466145 0.107176 3 bq pz 100 -0.465423 -0.096002 7 bq px + + Vector 73 Occ=0.000000D+00 E= 3.212475D-01 + MO Center= 1.2D-04, -1.5D-04, -1.8D-06, r^2= 9.4D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -0.067427 1.556538 10 bq s 231 -0.068635 1.413920 7 bq px + 227 0.002187 -0.784976 7 bq s 255 -0.025918 0.699360 10 bq px + 218 -0.045076 0.691156 6 bq py 161 -0.027790 0.604745 2 bq px + 157 0.026235 -0.544840 2 bq s 139 0.020772 -0.519690 1 Ra px + 199 0.024899 -0.433910 5 bq s 175 0.019880 -0.419991 3 bq px + + Vector 74 Occ=0.000000D+00 E= 3.212475D-01 + MO Center= 9.1D-01, -1.3D+00, -2.0D-02, r^2= 5.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 1.557995 0.002745 10 bq s 100 1.415577 -0.004885 7 bq px + 96 -0.784278 -0.033170 7 bq s 124 0.699818 0.005606 10 bq px + 87 0.692485 -0.013902 6 bq py 30 0.605383 -0.000525 2 bq px + 26 -0.545469 0.001670 2 bq s 8 -0.520098 -0.002655 1 Ra px + 68 -0.434591 0.005331 5 bq s 44 -0.420460 0.000944 3 bq px + + Vector 75 Occ=0.000000D+00 E= 3.412579D-01 + MO Center= -4.9D-01, -1.8D+00, 5.5D-02, r^2= 4.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 1.721566 -0.016514 7 bq s 82 -1.339765 0.015841 6 bq s + 102 1.062268 -0.008774 7 bq pz 87 0.830760 -0.019792 6 bq py + 74 -0.724876 0.012500 5 bq pz 120 -0.584054 -0.012596 10 bq s + 68 0.570311 -0.001499 5 bq s 101 0.552746 -0.006761 7 bq py + 109 -0.510703 0.007825 8 bq s 125 -0.482374 0.003783 10 bq py + + Vector 76 Occ=0.000000D+00 E= 3.412579D-01 + MO Center= 4.5D-06, -5.6D-05, 2.5D-06, r^2= 3.0D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -1.705645 0.234176 7 bq s 213 1.327810 -0.179285 6 bq s + 233 -1.052238 0.145896 7 bq pz 218 -0.824797 0.101308 6 bq py + 205 0.718979 -0.093114 5 bq pz 251 0.576004 -0.097451 10 bq s + 199 -0.564458 0.081506 5 bq s 232 -0.547846 0.073744 7 bq py + 240 0.506405 -0.066573 8 bq s 256 0.477790 -0.066450 10 bq py + + Vector 77 Occ=0.000000D+00 E= 3.782199D-01 + MO Center= 9.0D-01, -1.6D+00, -3.2D-01, r^2= 6.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 100 1.893729 0.000083 7 bq px 120 1.488385 -0.006077 10 bq s + 82 -1.297315 -0.017852 6 bq s 88 1.114111 0.014287 6 bq pz + 101 1.091512 0.012103 7 bq py 8 -0.893374 -0.002013 1 Ra px + 124 0.877327 -0.015374 10 bq px 87 0.826257 0.009457 6 bq py + 96 0.750921 0.037611 7 bq s 26 0.717420 0.008196 2 bq s + + Vector 78 Occ=0.000000D+00 E= 3.782199D-01 + MO Center= 1.6D-05, -8.9D-05, -1.1D-05, r^2= 5.0D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 231 -0.938580 -1.644772 7 bq px 251 -0.732346 -1.295761 10 bq s + 213 0.658438 1.117946 6 bq s 219 -0.564548 -0.960590 6 bq pz + 232 -0.551452 -0.942044 7 bq py 139 0.444492 0.774950 1 Ra px + 255 -0.421439 -0.769629 10 bq px 218 -0.417696 -0.712966 6 bq py + 227 -0.404814 -0.633579 7 bq s 157 -0.362663 -0.619060 2 bq s + + Vector 79 Occ=0.000000D+00 E= 4.003337D-01 + MO Center= -6.7D-06, -4.8D-06, -2.4D-06, r^2= 2.5D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 2.969674 0.305471 7 bq s 255 -1.633584 -0.179518 10 bq px + 251 -1.581648 -0.174370 10 bq s 232 1.387845 0.130355 7 bq py + 231 -1.033196 -0.122866 7 bq px 213 -0.912994 -0.077068 6 bq s + 218 0.787592 0.077240 6 bq py 240 0.716093 0.073087 8 bq s + 161 0.616784 0.064911 2 bq px 219 0.505717 0.044694 6 bq pz + + Vector 80 Occ=0.000000D+00 E= 4.003337D-01 + MO Center= 3.1D-01, -1.8D+00, -4.1D-01, r^2= 5.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 2.976392 0.231017 7 bq s 124 -1.639335 -0.115784 10 bq px + 120 -1.587316 -0.111552 10 bq s 101 1.388765 0.120166 7 bq py + 100 -1.038502 -0.064054 7 bq px 82 -0.912044 -0.087598 6 bq s + 87 0.788698 0.064982 6 bq py 109 0.717611 0.056270 8 bq s + 30 0.618442 0.046538 2 bq px 88 0.505550 0.046548 6 bq pz + + Vector 81 Occ=0.000000D+00 E= 4.353656D-01 + MO Center= 9.3D-05, -1.0D-03, -5.9D-05, r^2= 5.2D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -0.218656 2.218232 6 bq s 231 0.187028 -1.878746 7 bq px + 218 0.178649 -1.812207 6 bq py 233 0.147822 -1.488781 7 bq pz + 232 0.130723 -1.337488 7 bq py 251 0.107912 -1.081682 10 bq s + 257 -0.098785 0.992286 10 bq pz 227 0.083596 -0.861799 7 bq s + 255 0.074671 -0.747120 10 bq px 245 0.070552 -0.709186 9 bq s + + Vector 82 Occ=0.000000D+00 E= 4.353656D-01 + MO Center= 1.0D-01, -2.0D+00, -8.6D-02, r^2= 5.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 2.228970 0.007522 6 bq s 100 -1.888027 -0.004545 7 bq px + 87 -1.820981 -0.006129 6 bq py 102 -1.496097 -0.003984 7 bq pz + 101 -1.343849 -0.005645 7 bq py 120 -1.087049 -0.002386 10 bq s + 126 0.997188 0.002397 10 bq pz 96 -0.865833 -0.004269 7 bq s + 124 -0.750841 -0.001513 10 bq px 114 -0.712685 -0.001762 9 bq s + + Vector 83 Occ=0.000000D+00 E= 4.779043D-01 + MO Center= 1.2D-05, -8.6D-05, 7.0D-07, r^2= 5.3D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 1.149560 1.074517 10 bq s 213 -1.072765 -0.999811 6 bq s + 232 1.025803 0.940508 7 bq py 255 0.852763 0.793820 10 bq px + 227 -0.818011 -0.762903 7 bq s 240 0.734931 0.672350 8 bq s + 233 -0.723174 -0.672860 7 bq pz 203 -0.502618 -0.463507 5 bq px + 175 -0.501623 -0.459342 3 bq px 157 0.464172 0.441901 2 bq s + + Vector 84 Occ=0.000000D+00 E= 4.779043D-01 + MO Center= 3.9D-01, -1.7D+00, 7.5D-02, r^2= 5.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 -1.571708 0.076213 10 bq s 82 1.464821 -0.068891 6 bq s + 101 -1.390650 0.054026 7 bq py 124 -1.163802 0.054038 10 bq px + 96 1.117301 -0.052929 7 bq s 109 -0.995372 0.037584 8 bq s + 102 0.986734 -0.045577 7 bq pz 72 0.683118 -0.028517 5 bq px + 44 0.679666 -0.025984 3 bq px 26 -0.639821 0.036898 2 bq s + + Vector 85 Occ=0.000000D+00 E= 5.345371D-01 + MO Center= 1.4D+00, -1.0D+00, 3.1D-01, r^2= 4.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 46 0.797801 0.002479 3 bq pz 32 0.697800 0.002982 2 bq pz + 102 0.575977 0.001238 7 bq pz 31 -0.545306 -0.002280 2 bq py + 82 -0.492252 -0.001405 6 bq s 87 0.463921 -0.000106 6 bq py + 45 -0.456032 -0.001276 3 bq py 96 0.441849 -0.000723 7 bq s + 9 -0.430714 -0.001195 1 Ra py 2 0.412159 0.001041 1 Ra s + + Vector 86 Occ=0.000000D+00 E= 5.345371D-01 + MO Center= -3.2D-07, -4.7D-06, 3.1D-07, r^2= 3.1D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 177 -0.408651 -0.685199 3 bq pz 163 -0.358128 -0.598897 2 bq pz + 233 -0.294553 -0.494964 7 bq pz 162 0.279821 0.468042 2 bq py + 213 0.252035 0.422838 6 bq s 218 -0.236299 -0.399231 6 bq py + 176 0.233468 0.391739 3 bq py 227 -0.224521 -0.380554 7 bq s + 140 0.220498 0.369996 1 Ra py 133 -0.210911 -0.354109 1 Ra s + + Vector 87 Occ=0.000000D+00 E= 5.978049D-01 + MO Center= 2.3D-04, -4.6D-04, 5.4D-05, r^2= 2.5D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 231 -0.509706 -1.605041 7 bq px 255 -0.320835 -1.006850 10 bq px + 218 -0.324955 -0.997275 6 bq py 217 0.302790 0.950217 6 bq px + 251 -0.286185 -0.922230 10 bq s 175 -0.222368 -0.695702 3 bq px + 176 0.210925 0.653826 3 bq py 161 -0.198013 -0.613674 2 bq px + 140 0.189812 0.602340 1 Ra py 233 0.171962 0.549904 7 bq pz + + Vector 88 Occ=0.000000D+00 E= 5.978049D-01 + MO Center= 7.6D-01, -1.5D+00, 2.8D-01, r^2= 5.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 100 -1.683945 0.016856 7 bq px 124 -1.056689 0.009535 10 bq px + 87 -1.048878 0.002632 6 bq py 86 0.997253 -0.008997 6 bq px + 120 -0.965481 0.016035 10 bq s 44 -0.730352 0.005942 3 bq px + 45 0.686996 -0.003739 3 bq py 30 -0.644820 0.003471 2 bq px + 9 0.631492 -0.007723 1 Ra py 102 0.576105 -0.008310 7 bq pz + + Vector 89 Occ=0.000000D+00 E= 6.162740D-01 + MO Center= 3.8D-05, -1.1D-04, 3.2D-06, r^2= 6.5D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 219 1.799450 0.308520 6 bq pz 227 1.645519 0.291519 7 bq s + 218 1.546835 0.278012 6 bq py 213 -1.211428 -0.198667 6 bq s + 251 1.187522 0.195525 10 bq s 171 -1.049709 -0.185209 3 bq s + 231 0.899183 0.152752 7 bq px 217 0.889790 0.159395 6 bq px + 233 -0.874913 -0.147891 7 bq pz 162 -0.869744 -0.147558 2 bq py + + Vector 90 Occ=0.000000D+00 E= 6.162740D-01 + MO Center= 7.8D-01, -1.5D+00, 1.7D-02, r^2= 5.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 88 -1.825441 0.031126 6 bq pz 96 -1.670716 0.037745 7 bq s + 87 -1.571125 0.039410 6 bq py 82 1.227552 -0.012024 6 bq s + 120 -1.203445 0.012556 10 bq s 40 1.065668 -0.023330 3 bq s + 100 -0.911956 0.014155 7 bq px 86 -0.903683 0.022150 6 bq px + 102 0.887229 -0.013043 7 bq pz 31 0.882069 -0.013501 2 bq py + + Vector 91 Occ=0.000000D+00 E= 6.317420D-01 + MO Center= 7.8D-05, -3.6D-04, 3.5D-05, r^2= 2.2D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.832742 1.026651 6 bq s 251 -0.816984 -1.026921 10 bq s + 204 -0.570064 -0.728037 5 bq py 231 -0.498556 -0.632690 7 bq px + 190 -0.381906 -0.494599 4 bq py 185 0.383005 0.484459 4 bq s + 256 0.350755 0.449325 10 bq py 171 -0.326581 -0.433451 3 bq s + 232 -0.304989 -0.393272 7 bq py 191 -0.284438 -0.371066 4 bq pz + + Vector 92 Occ=0.000000D+00 E= 6.317420D-01 + MO Center= -8.9D-01, -2.5D+00, 2.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 1.321695 0.024373 6 bq s 120 -1.312209 -0.011787 10 bq s + 73 -0.924667 -0.001155 5 bq py 100 -0.805507 -0.003487 7 bq px + 59 -0.624875 0.003449 4 bq py 54 0.617560 0.003658 4 bq s + 125 0.570019 -0.000133 10 bq py 40 -0.542629 0.009414 3 bq s + 101 -0.497673 0.001700 7 bq py 60 -0.467522 0.004229 4 bq pz + + Vector 93 Occ=0.000000D+00 E= 6.557456D-01 + MO Center= -1.1D-04, -4.4D-04, -4.8D-06, r^2= 2.1D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 257 -1.162576 0.183194 10 bq pz 191 1.026855 -0.161558 4 bq pz + 256 0.903124 -0.143592 10 bq py 251 0.784037 -0.119961 10 bq s + 231 0.724684 -0.112729 7 bq px 240 -0.677274 0.106149 8 bq s + 232 -0.676299 0.106554 7 bq py 162 -0.669987 0.101759 2 bq py + 213 -0.611101 0.092359 6 bq s 219 0.589204 -0.083990 6 bq pz + + Vector 94 Occ=0.000000D+00 E= 6.557456D-01 + MO Center= -6.3D-01, -2.7D+00, -1.5D-01, r^2= 5.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 126 1.176847 0.013150 10 bq pz 60 -1.039424 -0.011367 4 bq pz + 125 -0.914396 -0.011483 10 bq py 120 -0.793143 -0.005322 10 bq s + 100 -0.733368 -0.006748 7 bq px 109 0.685505 0.007094 8 bq s + 101 0.684599 0.007635 7 bq py 31 0.677660 0.003803 2 bq py + 82 0.618034 0.003018 6 bq s 88 -0.595157 0.002097 6 bq pz + + Vector 95 Occ=0.000000D+00 E= 6.862430D-01 + MO Center= 6.0D-06, -1.8D-04, 9.9D-06, r^2= 9.6D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 219 2.548711 0.405466 6 bq pz 157 2.069722 0.327620 2 bq s + 171 -1.823743 -0.301801 3 bq s 218 -1.793272 -0.296021 6 bq py + 251 1.723480 0.300114 10 bq s 185 -1.521790 -0.235619 4 bq s + 227 -1.286016 -0.237656 7 bq s 233 -1.283597 -0.204934 7 bq pz + 256 -1.078837 -0.146162 10 bq py 217 -0.935862 -0.156808 6 bq px + + Vector 96 Occ=0.000000D+00 E= 6.862430D-01 + MO Center= 1.0D+00, -1.5D+00, 1.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 88 -2.580403 -0.043022 6 bq pz 26 -2.095172 -0.036556 2 bq s + 40 1.848446 0.019294 3 bq s 87 1.817434 0.019698 6 bq py + 120 -1.749411 -0.003554 10 bq s 54 1.539589 0.032066 4 bq s + 96 1.307746 -0.010859 7 bq s 102 1.299685 0.020947 7 bq pz + 125 1.087832 0.043291 10 bq py 86 0.948875 0.007993 6 bq px + + Vector 97 Occ=0.000000D+00 E= 7.042730D-01 + MO Center= -2.1D-01, -1.8D+00, 1.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 3.400628 -0.080375 7 bq s 120 -2.955946 0.073057 10 bq s + 125 -2.405995 0.043274 10 bq py 68 2.259909 -0.048903 5 bq s + 101 1.904874 -0.034871 7 bq py 82 -1.887784 0.067340 6 bq s + 88 1.487611 -0.005511 6 bq pz 73 -1.183043 0.026149 5 bq py + 124 -1.175844 0.019276 10 bq px 87 0.937473 -0.023178 6 bq py + + Vector 98 Occ=0.000000D+00 E= 7.042730D-01 + MO Center= 7.5D-06, -7.9D-05, 1.2D-05, r^2= 3.8D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 0.579076 -3.351925 7 bq s 251 -0.506510 2.913143 10 bq s + 256 -0.396260 2.373534 10 bq py 199 0.380367 -2.228206 5 bq s + 232 0.314330 -1.879084 7 bq py 213 -0.343936 1.857410 6 bq s + 219 0.223990 -1.470661 6 bq pz 204 -0.199662 1.166366 5 bq py + 255 -0.191805 1.160255 10 bq px 218 0.160647 -0.923897 6 bq py + + Vector 99 Occ=0.000000D+00 E= 7.329906D-01 + MO Center= 2.5D-05, -3.6D-05, 8.3D-06, r^2= 2.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 3.350911 -0.445969 6 bq s 171 -2.300179 0.311487 3 bq s + 251 -1.962032 0.281758 10 bq s 185 1.756997 -0.236505 4 bq s + 219 1.139212 -0.155877 6 bq pz 177 1.067448 -0.144381 3 bq pz + 190 0.915701 -0.120353 4 bq py 255 0.872179 -0.107136 10 bq px + 227 -0.835711 0.090010 7 bq s 157 -0.745232 0.102607 2 bq s + + Vector 100 Occ=0.000000D+00 E= 7.329906D-01 + MO Center= 1.2D-01, -1.9D+00, 3.1D-01, r^2= 5.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 3.380413 0.017397 6 bq s 40 -2.321109 -0.017257 3 bq s + 120 -1.981923 -0.030653 10 bq s 54 1.772804 0.011768 4 bq s + 88 1.149782 0.010140 6 bq pz 46 1.077140 0.007838 3 bq pz + 59 0.923570 0.003250 4 bq py 124 0.878724 -0.004342 10 bq px + 96 -0.840378 0.016704 7 bq s 26 -0.752227 -0.007267 2 bq s + + Vector 101 Occ=0.000000D+00 E= 7.652751D-01 + MO Center= 2.7D-05, -4.6D-05, 9.6D-06, r^2= 3.5D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -0.764944 -2.692679 6 bq s 251 -0.662446 -2.443469 10 bq s + 218 -0.635169 -2.187416 6 bq py 157 0.494734 1.721441 2 bq s + 255 0.464098 1.558005 10 bq px 185 0.422286 1.535967 4 bq s + 140 -0.432942 -1.488795 1 Ra py 171 0.367101 1.278021 3 bq s + 199 0.334537 1.157683 5 bq s 227 -0.319615 -0.990714 7 bq s + + Vector 102 Occ=0.000000D+00 E= 7.652751D-01 + MO Center= 3.1D-03, -1.6D+00, 6.0D-02, r^2= 6.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -2.799222 0.003369 6 bq s 120 -2.531452 0.033542 10 bq s + 87 -2.277745 -0.010496 6 bq py 26 1.791120 0.003329 2 bq s + 124 1.625551 0.018721 10 bq px 54 1.592885 -0.015438 4 bq s + 9 -1.550448 -0.007754 1 Ra py 40 1.329697 0.002283 3 bq s + 68 1.205043 0.003993 5 bq s 96 -1.040390 -0.035464 7 bq s + + Vector 103 Occ=0.000000D+00 E= 8.175111D-01 + MO Center= -1.3D-05, -5.7D-05, -1.8D-06, r^2= 2.9D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -2.744096 -0.584283 7 bq s 256 -2.728085 -0.587761 10 bq py + 251 2.247938 0.499704 10 bq s 255 1.963660 0.414296 10 bq px + 185 -1.840422 -0.405896 4 bq s 213 1.745704 0.401750 6 bq s + 199 1.497854 0.317350 5 bq s 231 1.457707 0.318364 7 bq px + 189 -1.397833 -0.299483 4 bq px 157 -1.006280 -0.233002 2 bq s + + Vector 104 Occ=0.000000D+00 E= 8.175111D-01 + MO Center= -7.7D-01, -2.6D+00, -5.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 2.789993 -0.295618 7 bq s 125 2.774431 -0.300743 10 bq py + 120 -2.287728 0.263118 10 bq s 124 -1.996106 0.207750 10 bq px + 54 1.872663 -0.212216 4 bq s 82 -1.778028 0.217947 6 bq s + 68 -1.522742 0.159792 5 bq s 100 -1.482918 0.164977 7 bq px + 58 1.421406 -0.152428 4 bq px 26 1.025060 -0.127045 2 bq s + + Vector 105 Occ=0.000000D+00 E= 1.259332D+00 + MO Center= 6.5D-01, -2.2D+00, -3.9D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -1.209370 -0.077153 6 bq s 81 0.909944 0.057704 6 bq s + 114 0.906948 0.056382 9 bq s 95 0.834790 0.051040 7 bq s + 109 0.808247 0.048957 8 bq s 124 -0.773301 -0.047138 10 bq px + 119 0.761583 0.045928 10 bq s 120 -0.596619 -0.034904 10 bq s + 101 0.565719 0.035827 7 bq py 87 0.526577 0.034054 6 bq py + + Vector 106 Occ=0.000000D+00 E= 1.259332D+00 + MO Center= 6.5D-06, -2.7D-05, -4.9D-06, r^2= 1.0D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -0.294821 1.175418 6 bq s 212 0.222157 -0.884293 6 bq s + 245 0.222504 -0.881037 9 bq s 226 0.205617 -0.810679 7 bq s + 240 0.199517 -0.784763 8 bq s 255 -0.190607 0.750923 10 bq px + 250 0.188190 -0.739393 10 bq s 251 -0.148452 0.578908 10 bq s + 232 0.138162 -0.549757 7 bq py 218 0.127931 -0.511934 6 bq py + + Vector 107 Occ=0.000000D+00 E= 1.319465D+00 + MO Center= 7.3D-01, -2.7D+00, -3.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 88 -0.844149 -0.001075 6 bq pz 82 0.821729 0.002053 6 bq s + 109 0.636448 -0.001423 8 bq s 125 0.618635 0.000033 10 bq py + 96 -0.523740 0.002108 7 bq s 81 -0.519811 -0.000300 6 bq s + 40 0.489969 0.000037 3 bq s 108 -0.486215 0.000422 8 bq s + 101 -0.482602 -0.001109 7 bq py 114 -0.465293 -0.002280 9 bq s + + Vector 108 Occ=0.000000D+00 E= 1.319465D+00 + MO Center= 3.4D-07, 4.6D-08, -8.6D-08, r^2= 1.0D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 219 -0.617958 0.575080 6 bq pz 213 0.600860 -0.560544 6 bq s + 240 0.467430 -0.431946 8 bq s 256 0.453385 -0.420894 10 bq py + 227 -0.385290 0.354766 7 bq s 212 -0.380773 0.353858 6 bq s + 171 0.359080 -0.333363 3 bq s 239 -0.356641 0.330472 8 bq s + 232 -0.352952 0.329137 7 bq py 245 -0.339469 0.318219 9 bq s + + Vector 109 Occ=0.000000D+00 E= 1.351416D+00 + MO Center= 8.0D-01, -2.1D+00, -5.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -1.281814 0.042724 7 bq s 81 -1.181309 0.039027 6 bq s + 82 0.970753 -0.031247 6 bq s 114 0.711111 -0.023075 9 bq s + 80 -0.648503 0.021425 6 bq s 87 -0.570448 0.018091 6 bq py + 119 -0.544982 0.019457 10 bq s 113 -0.523693 0.017243 9 bq s + 117 0.392515 -0.012832 9 bq pz 125 -0.366485 0.011204 10 bq py + + Vector 110 Occ=0.000000D+00 E= 1.351416D+00 + MO Center= 2.7D-04, -6.7D-04, -1.8D-04, r^2= 2.8D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 0.592787 -1.137310 7 bq s 212 0.545995 -1.048286 6 bq s + 213 -0.447934 0.861797 6 bq s 245 -0.328295 0.631216 9 bq s + 211 0.299735 -0.575478 6 bq s 218 0.262978 -0.506538 6 bq py + 250 0.253197 -0.482986 10 bq s 244 0.241996 -0.464747 9 bq s + 248 -0.181297 0.348374 9 bq pz 256 0.168573 -0.325607 10 bq py + + Vector 111 Occ=0.000000D+00 E= 1.448591D+00 + MO Center= 1.3D-01, -2.1D+00, -1.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 -1.913895 -0.001407 10 bq s 82 1.834922 0.002137 6 bq s + 124 -1.574287 -0.001050 10 bq px 119 1.383987 0.001116 10 bq s + 100 -1.270379 0.000260 7 bq px 81 -0.889905 -0.003094 6 bq s + 118 0.759766 0.000610 10 bq s 87 -0.743227 -0.003116 6 bq py + 86 -0.675890 -0.000574 6 bq px 101 -0.564170 -0.000250 7 bq py + + Vector 112 Occ=0.000000D+00 E= 1.448591D+00 + MO Center= 3.0D-06, -7.2D-06, -2.1D-06, r^2= 6.0D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 0.326687 -1.885808 10 bq s 213 -0.312431 1.808129 6 bq s + 255 0.268825 -1.551165 10 bq px 250 -0.236139 1.363693 10 bq s + 231 0.218021 -1.251531 7 bq px 212 0.149496 -0.877264 6 bq s + 249 -0.129635 0.748625 10 bq s 218 0.124331 -0.732761 6 bq py + 217 0.115293 -0.665984 6 bq px 232 0.096461 -0.555862 7 bq py + + Vector 113 Occ=0.000000D+00 E= 1.473590D+00 + MO Center= 3.3D-06, -2.8D-05, -2.4D-06, r^2= 1.0D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 256 -0.102352 1.023853 10 bq py 218 -0.082694 0.860361 6 bq py + 185 -0.079499 0.822303 4 bq s 140 -0.061142 0.615247 1 Ra py + 157 0.057276 -0.571640 2 bq s 219 0.055954 -0.543615 6 bq pz + 227 0.047988 -0.519439 7 bq s 250 0.044093 -0.502652 10 bq s + 255 -0.041925 0.498987 10 bq px 199 0.047239 -0.465819 5 bq s + + Vector 114 Occ=0.000000D+00 E= 1.473590D+00 + MO Center= 6.1D-01, -2.2D+00, -2.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 125 -1.028911 -0.009625 10 bq py 87 -0.864251 -0.011383 6 bq py + 54 -0.826071 -0.010418 4 bq s 9 -0.618247 -0.006144 1 Ra py + 26 0.574478 0.005244 2 bq s 88 0.546476 0.003510 6 bq pz + 96 0.521577 0.008799 7 bq s 119 0.504465 0.010845 10 bq s + 124 -0.500587 -0.012601 10 bq px 68 0.468194 0.003711 5 bq s + + Vector 115 Occ=0.000000D+00 E= 1.535374D+00 + MO Center= 1.9D-04, -5.4D-04, -9.2D-05, r^2= 2.0D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 219 0.658076 0.743298 6 bq pz 256 0.559916 0.631914 10 bq py + 171 -0.552555 -0.623889 3 bq s 213 0.544304 0.613381 6 bq s + 157 0.432542 0.488618 2 bq s 218 -0.397851 -0.449467 6 bq py + 227 -0.368258 -0.415170 7 bq s 199 -0.326630 -0.368635 5 bq s + 185 0.290115 0.327349 4 bq s 231 -0.271674 -0.306510 7 bq px + + Vector 116 Occ=0.000000D+00 E= 1.535374D+00 + MO Center= 8.0D-01, -2.3D+00, -3.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 88 0.992739 -0.005127 6 bq pz 125 0.844278 -0.004021 10 bq py + 40 -0.833389 0.004156 3 bq s 82 0.820056 -0.003300 6 bq s + 26 0.652556 -0.003411 2 bq s 87 -0.600247 0.003162 6 bq py + 96 -0.554954 0.002350 7 bq s 68 -0.492518 0.002349 5 bq s + 54 0.437402 -0.002036 4 bq s 100 -0.409575 0.001886 7 bq px + + Vector 117 Occ=0.000000D+00 E= 1.645539D+00 + MO Center= 9.8D-07, -1.9D-06, -1.8D-07, r^2= 7.8D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -1.796860 1.479541 6 bq s 227 1.757458 -1.447669 7 bq s + 232 1.221360 -1.005619 7 bq py 218 0.982058 -0.808403 6 bq py + 231 0.736431 -0.605622 7 bq px 217 0.584292 -0.481106 6 bq px + 221 -0.422376 0.347730 6 bq d -1 233 0.409424 -0.337126 7 bq pz + 219 0.369387 -0.303767 6 bq pz 234 0.352420 -0.289973 7 bq d -2 + + Vector 118 Occ=0.000000D+00 E= 1.645539D+00 + MO Center= 8.6D-01, -1.8D+00, -2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 2.327605 -0.000973 6 bq s 96 -2.276929 0.000510 7 bq s + 101 -1.582084 0.000702 7 bq py 87 -1.271988 0.000706 6 bq py + 100 -0.953471 0.000983 7 bq px 86 -0.756876 0.000318 6 bq px + 90 0.547099 -0.000272 6 bq d -1 102 -0.530360 0.000218 7 bq pz + 88 -0.478248 0.000499 6 bq pz 103 -0.456381 0.000354 7 bq d -2 + + Vector 119 Occ=0.000000D+00 E= 1.675436D+00 + MO Center= 1.5D-07, -3.3D-07, -3.2D-08, r^2= 2.4D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 3.703155 1.977743 7 bq s 251 -2.015862 -1.076705 10 bq s + 255 -1.165575 -0.622862 10 bq px 231 -1.156251 -0.617811 7 bq px + 226 -1.114062 -0.594947 7 bq s 218 0.686645 0.366852 6 bq py + 225 -0.613087 -0.327407 7 bq s 262 -0.459939 -0.245835 10 bq d 2 + 217 0.430869 0.230168 6 bq px 157 -0.393499 -0.210058 2 bq s + + Vector 120 Occ=0.000000D+00 E= 1.675436D+00 + MO Center= 5.3D-01, -2.1D+00, -2.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 4.198044 -0.035382 7 bq s 120 -2.285305 0.019344 10 bq s + 124 -1.321511 0.011459 10 bq px 100 -1.310908 0.011307 7 bq px + 95 -1.262927 0.010609 7 bq s 87 0.778471 -0.006681 6 bq py + 94 -0.695009 0.005836 7 bq s 131 -0.521496 0.004567 10 bq d 2 + 86 0.488475 -0.004165 6 bq px 26 -0.446041 0.003673 2 bq s + + Vector 121 Occ=0.000000D+00 E= 1.722549D+00 + MO Center= 7.0D-01, -2.3D+00, -4.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 1.248696 0.002463 6 bq s 102 -1.171874 -0.001246 7 bq pz + 96 -1.149827 0.001812 7 bq s 120 0.637213 -0.000160 10 bq s + 114 -0.498827 -0.001136 9 bq s 116 0.496696 0.000236 9 bq py + 124 0.494338 0.000732 10 bq px 113 -0.426305 -0.000958 9 bq s + 92 0.423445 -0.001149 6 bq d 1 108 0.393274 -0.000713 8 bq s + + Vector 122 Occ=0.000000D+00 E= 1.722549D+00 + MO Center= 6.6D-07, -1.1D-06, -1.2D-07, r^2= 5.9D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.866416 0.899206 6 bq s 233 -0.812345 -0.844622 7 bq pz + 227 -0.794872 -0.830834 7 bq s 251 0.441112 0.459848 10 bq s + 245 -0.346224 -0.359107 9 bq s 247 0.344099 0.358194 9 bq py + 255 0.342825 0.356149 10 bq px 244 -0.295880 -0.306908 9 bq s + 223 0.292378 0.306303 6 bq d 1 239 0.271801 0.284233 8 bq s + + Vector 123 Occ=0.000000D+00 E= 1.749555D+00 + MO Center= 7.3D-06, -1.6D-05, -2.9D-06, r^2= 6.1D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 1.396655 -1.261593 6 bq s 232 -1.045419 0.942385 7 bq py + 227 -0.579660 0.519652 7 bq s 223 -0.491508 0.447014 6 bq d 1 + 255 0.428185 -0.388352 10 bq px 251 0.403906 -0.369361 10 bq s + 157 -0.370220 0.336843 2 bq s 231 0.363618 -0.329491 7 bq px + 240 -0.364796 0.327016 8 bq s 256 0.340117 -0.308442 10 bq py + + Vector 124 Occ=0.000000D+00 E= 1.749555D+00 + MO Center= 8.2D-01, -1.9D+00, -1.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -1.882087 -0.003202 6 bq s 101 1.407477 0.000957 7 bq py + 96 0.778486 -0.001608 7 bq s 92 0.664372 0.003384 6 bq d 1 + 124 -0.578062 -0.002152 10 bq px 120 -0.547311 -0.004281 10 bq s + 26 0.500519 0.002651 2 bq s 100 -0.490693 -0.001604 7 bq px + 109 0.489912 -0.001024 8 bq s 125 -0.459144 -0.001683 10 bq py + + Vector 125 Occ=0.000000D+00 E= 1.761103D+00 + MO Center= 6.8D-01, -2.1D+00, -3.5D-01, r^2= 2.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -0.850628 0.004869 6 bq s 102 -0.816451 -0.010688 7 bq pz + 96 0.752708 0.000551 7 bq s 120 0.691861 0.010095 10 bq s + 114 -0.524900 -0.006701 9 bq s 101 0.497042 -0.003807 7 bq py + 91 -0.426366 -0.003280 6 bq d 0 90 -0.385973 -0.004602 6 bq d -1 + 113 -0.377665 -0.004572 9 bq s 119 -0.371341 -0.001133 10 bq s + + Vector 126 Occ=0.000000D+00 E= 1.761103D+00 + MO Center= 4.8D-05, -9.2D-05, -1.4D-05, r^2= 3.6D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.036366 -0.849865 6 bq s 233 0.019553 -0.816287 7 bq pz + 227 -0.027323 0.752213 7 bq s 251 -0.015532 0.691761 10 bq s + 245 0.012741 -0.524788 9 bq s 232 -0.022210 0.496560 7 bq py + 222 0.012511 -0.426195 6 bq d 0 221 0.009694 -0.385879 6 bq d -1 + 244 0.009417 -0.377575 9 bq s 250 0.012619 -0.371128 10 bq s + + Vector 127 Occ=0.000000D+00 E= 1.774319D+00 + MO Center= 7.0D-06, -3.2D-05, -3.3D-06, r^2= 1.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -0.624544 1.155109 10 bq s 231 -0.532292 0.984784 7 bq px + 227 -0.384303 0.714936 7 bq s 232 0.314065 -0.578763 7 bq py + 240 0.274408 -0.507537 8 bq s 261 -0.257951 0.477711 10 bq d 1 + 243 -0.225659 0.417697 8 bq pz 239 0.205407 -0.379889 8 bq s + 218 -0.187969 0.348539 6 bq py 199 0.170848 -0.316192 5 bq s + + Vector 128 Occ=0.000000D+00 E= 1.774319D+00 + MO Center= 5.3D-01, -2.4D+00, -2.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 -1.313131 -0.004391 10 bq s 100 -1.119428 -0.003886 7 bq px + 96 -0.811665 -0.004693 7 bq s 101 0.658485 0.001200 7 bq py + 109 0.576966 0.001935 8 bq s 130 -0.542902 -0.002113 10 bq d 1 + 112 -0.474752 -0.001747 8 bq pz 108 0.431863 0.001437 8 bq s + 87 -0.395991 -0.001746 6 bq py 68 0.359395 0.001299 5 bq s + + Vector 129 Occ=0.000000D+00 E= 1.815013D+00 + MO Center= 1.1D-06, -6.6D-06, -5.9D-07, r^2= 2.4D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -0.592945 0.065024 7 bq s 241 -0.453703 0.049996 8 bq px + 199 0.421327 -0.046546 5 bq s 256 -0.405841 0.044835 10 bq py + 259 -0.393091 0.043464 10 bq d -1 223 0.365084 -0.040414 6 bq d 1 + 233 0.316010 -0.035010 7 bq pz 246 0.303270 -0.033364 9 bq px + 242 -0.292841 0.032319 8 bq py 245 0.268360 -0.029660 9 bq s + + Vector 130 Occ=0.000000D+00 E= 1.815013D+00 + MO Center= 4.7D-01, -2.5D+00, -2.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -0.596499 -0.000932 7 bq s 110 -0.456448 -0.000954 8 bq px + 68 0.423889 0.001003 5 bq s 125 -0.408309 -0.000966 10 bq py + 128 -0.395485 -0.000973 10 bq d -1 92 0.367313 0.000950 6 bq d 1 + 102 0.317942 0.000851 7 bq pz 115 0.305099 0.000583 9 bq px + 111 -0.294619 -0.000665 8 bq py 114 0.269993 0.000652 9 bq s + + Vector 131 Occ=0.000000D+00 E= 1.834257D+00 + MO Center= -2.9D-06, -9.4D-05, -1.6D-05, r^2= 3.3D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -0.111932 -1.268435 7 bq s 259 0.063370 0.718486 10 bq d -1 + 246 0.043484 0.494680 9 bq px 218 -0.040050 -0.456170 6 bq py + 231 -0.039240 -0.448253 7 bq px 213 0.033656 0.375105 6 bq s + 226 0.029521 0.333795 7 bq s 239 0.026376 0.299946 8 bq s + 219 -0.025946 -0.294365 6 bq pz 260 0.025018 0.285019 10 bq d 0 + + Vector 132 Occ=0.000000D+00 E= 1.834257D+00 + MO Center= -2.7D-02, -2.3D+00, -4.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 1.273357 0.004240 7 bq s 128 -0.721271 -0.002370 10 bq d -1 + 115 -0.496585 -0.001486 9 bq px 87 0.457922 0.001322 6 bq py + 100 0.449965 0.001184 7 bq px 82 -0.376608 -0.001808 6 bq s + 95 -0.335096 -0.001181 7 bq s 108 -0.301102 -0.000911 8 bq s + 88 0.295505 0.000955 6 bq pz 129 -0.286114 -0.000820 10 bq d 0 + + Vector 133 Occ=0.000000D+00 E= 1.901736D+00 + MO Center= 3.0D-07, -1.1D-06, -1.3D-07, r^2= 4.2D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -1.417314 0.115623 6 bq s 233 1.213209 -0.099092 7 bq pz + 231 1.035228 -0.084772 7 bq px 251 0.955799 -0.078451 10 bq s + 227 0.880328 -0.071314 7 bq s 218 0.857380 -0.069988 6 bq py + 240 -0.585762 0.047917 8 bq s 242 -0.568081 0.046499 8 bq py + 245 0.499966 -0.040866 9 bq s 259 0.407202 -0.033324 10 bq d -1 + + Vector 134 Occ=0.000000D+00 E= 1.901736D+00 + MO Center= 5.4D-01, -2.4D+00, -2.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -1.422022 -0.000815 6 bq s 102 1.217249 0.000816 7 bq pz + 100 1.038693 0.000913 7 bq px 120 0.959012 0.001025 10 bq s + 96 0.883212 0.000005 7 bq s 87 0.860231 0.000536 6 bq py + 109 -0.587718 -0.000467 8 bq s 111 -0.569980 -0.000482 8 bq py + 114 0.501634 0.000366 9 bq s 128 0.408563 0.000338 10 bq d -1 + + Vector 135 Occ=0.000000D+00 E= 1.948678D+00 + MO Center= 3.4D-06, -1.1D-05, -2.4D-06, r^2= 4.2D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 232 -0.151039 -1.248325 7 bq py 251 -0.139190 -1.142738 10 bq s + 213 0.126212 1.046588 6 bq s 233 0.126114 1.037175 7 bq pz + 219 -0.106359 -0.876480 6 bq pz 231 -0.093434 -0.769298 7 bq px + 256 0.088263 0.727821 10 bq py 245 0.080621 0.664388 9 bq s + 248 0.064678 0.532386 9 bq pz 240 -0.062635 -0.515987 8 bq s + + Vector 136 Occ=0.000000D+00 E= 1.948678D+00 + MO Center= 6.2D-01, -2.3D+00, -4.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 101 -1.257429 0.000170 7 bq py 120 -1.151183 -0.000764 10 bq s + 82 1.054171 -0.000558 6 bq s 102 1.044814 0.000477 7 bq pz + 88 -0.882910 -0.000190 6 bq pz 100 -0.774951 -0.000247 7 bq px + 125 0.733154 0.000101 10 bq py 114 0.669262 0.000143 9 bq s + 117 0.536300 0.000189 9 bq pz 109 -0.519774 -0.000133 8 bq s + + Vector 137 Occ=0.000000D+00 E= 2.041486D+00 + MO Center= 8.2D-01, -2.2D+00, -3.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -1.570224 -0.001932 7 bq s 120 0.940628 0.001107 10 bq s + 87 -0.741590 -0.000733 6 bq py 40 0.730593 0.000775 3 bq s + 95 0.691050 0.000896 7 bq s 26 0.618146 0.000561 2 bq s + 68 -0.529485 -0.000696 5 bq s 91 -0.504427 -0.000558 6 bq d 0 + 81 -0.492509 -0.000645 6 bq s 82 -0.463871 0.000039 6 bq s + + Vector 138 Occ=0.000000D+00 E= 2.041486D+00 + MO Center= 2.7D-07, -7.1D-07, -9.2D-08, r^2= 2.9D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 0.756977 1.375716 7 bq s 251 -0.453416 -0.824134 10 bq s + 218 0.357349 0.649814 6 bq py 171 -0.352097 -0.640152 3 bq s + 226 -0.333182 -0.605425 7 bq s 157 -0.297822 -0.541670 2 bq s + 199 0.255294 0.463875 5 bq s 222 0.243120 0.441972 6 bq d 0 + 212 0.237464 0.431482 6 bq s 213 0.223089 0.406703 6 bq s + + Vector 139 Occ=0.000000D+00 E= 2.089308D+00 + MO Center= 1.1D-07, -9.8D-07, -1.2D-07, r^2= 4.7D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 1.483994 -0.788066 10 bq s 213 -1.321302 0.700532 6 bq s + 231 0.883477 -0.469024 7 bq px 185 -0.840128 0.446106 4 bq s + 199 -0.740114 0.393300 5 bq s 171 0.506358 -0.268882 3 bq s + 262 -0.475966 0.252659 10 bq d 2 204 0.462072 -0.245763 5 bq py + 157 0.461190 -0.244793 2 bq s 241 -0.413924 0.219728 8 bq px + + Vector 140 Occ=0.000000D+00 E= 2.089308D+00 + MO Center= 3.5D-01, -2.4D+00, -3.1D-01, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 -1.680247 -0.007388 10 bq s 82 1.495511 0.005572 6 bq s + 100 -1.000249 -0.004274 7 bq px 54 0.951214 0.004148 4 bq s + 68 0.838115 0.003921 5 bq s 40 -0.573314 -0.002507 3 bq s + 131 0.538865 0.002281 10 bq d 2 73 -0.523357 -0.002639 5 bq py + 26 -0.522125 -0.002191 2 bq s 110 0.468625 0.001986 8 bq px + + Vector 141 Occ=0.000000D+00 E= 2.161776D+00 + MO Center= 5.5D-08, -9.6D-07, 3.5D-08, r^2= 4.8D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 0.321177 -2.955667 7 bq s 213 -0.251011 2.296728 6 bq s + 251 -0.196809 1.815293 10 bq s 233 0.164084 -1.501780 7 bq pz + 226 -0.110134 1.010730 7 bq s 157 0.109421 -1.003170 2 bq s + 255 -0.093028 0.861053 10 bq px 171 0.062975 -0.578546 3 bq s + 225 -0.060307 0.553452 7 bq s 221 0.058310 -0.534075 6 bq d -1 + + Vector 142 Occ=0.000000D+00 E= 2.161776D+00 + MO Center= 3.7D-01, -2.3D+00, 7.9D-02, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 2.973048 0.010357 7 bq s 82 -2.310394 -0.006619 6 bq s + 120 -1.825917 -0.006808 10 bq s 102 1.510711 0.004374 7 bq pz + 95 -1.016708 -0.003240 7 bq s 26 1.009115 0.003106 2 bq s + 124 -0.866056 -0.003552 10 bq px 40 0.581960 0.001921 3 bq s + 94 -0.556725 -0.001774 7 bq s 90 0.537246 0.001598 6 bq d -1 + + Vector 143 Occ=0.000000D+00 E= 2.215004D+00 + MO Center= 3.9D-05, -4.2D-04, -8.9D-05, r^2= 1.6D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -1.007666 3.863302 7 bq s 251 0.730519 -2.797383 10 bq s + 213 0.712262 -2.726820 6 bq s 226 0.302402 -1.159703 7 bq s + 232 -0.299288 1.152273 7 bq py 157 -0.228180 0.871959 2 bq s + 199 -0.221878 0.845146 5 bq s 185 -0.180060 0.689655 4 bq s + 171 -0.178768 0.683520 3 bq s 225 0.165766 -0.635703 7 bq s + + Vector 144 Occ=0.000000D+00 E= 2.215004D+00 + MO Center= 3.0D-01, -2.1D+00, -2.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -3.992490 -0.022757 7 bq s 120 2.891153 0.015631 10 bq s + 82 2.818269 0.015072 6 bq s 95 1.198462 0.006912 7 bq s + 101 -1.190479 -0.008005 7 bq py 26 -0.901309 -0.004415 2 bq s + 68 -0.873779 -0.003589 5 bq s 54 -0.712763 -0.003891 4 bq s + 40 -0.706502 -0.003557 3 bq s 94 0.656949 0.003788 7 bq s + + Vector 145 Occ=0.000000D+00 E= 2.218830D+00 + MO Center= 5.4D-06, -3.0D-05, -6.2D-06, r^2= 1.2D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -0.235973 -2.489375 7 bq s 232 -0.135394 -1.482145 7 bq py + 213 0.134556 1.421039 6 bq s 251 0.130291 1.354013 10 bq s + 233 0.105768 1.176358 7 bq pz 231 0.086245 0.934800 7 bq px + 226 0.077281 0.824555 7 bq s 244 0.073449 0.802939 9 bq s + 217 -0.066485 -0.729209 6 bq px 255 0.057561 0.604512 10 bq px + + Vector 146 Occ=0.000000D+00 E= 2.218830D+00 + MO Center= 6.2D-01, -2.1D+00, -5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -2.500467 -0.018277 7 bq s 101 -1.488305 -0.005800 7 bq py + 82 1.427358 0.010287 6 bq s 120 1.360216 0.011875 10 bq s + 102 1.181100 0.002918 7 bq pz 100 0.938760 0.004506 7 bq px + 95 0.828152 0.005177 7 bq s 113 0.806285 0.003242 9 bq s + 86 -0.732229 -0.002726 6 bq px 124 0.607229 0.004695 10 bq px + + Vector 147 Occ=0.000000D+00 E= 2.300486D+00 + MO Center= 4.7D-01, -2.2D+00, -2.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 86 0.752582 0.001139 6 bq px 82 -0.575284 -0.002829 6 bq s + 100 -0.542075 -0.001019 7 bq px 115 0.506469 0.000309 9 bq px + 107 -0.494250 -0.000366 7 bq d 2 123 -0.468373 -0.000287 10 bq pz + 106 -0.408437 -0.000194 7 bq d 1 125 0.406212 0.001110 10 bq py + 110 0.399764 0.000346 8 bq px 83 -0.390756 -0.000759 6 bq px + + Vector 148 Occ=0.000000D+00 E= 2.300486D+00 + MO Center= 2.6D-07, -8.3D-07, -1.9D-07, r^2= 5.3D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 217 0.749263 0.070604 6 bq px 213 -0.572934 -0.052022 6 bq s + 231 -0.539704 -0.050658 7 bq px 246 0.504193 0.047970 9 bq px + 238 -0.492035 -0.046748 7 bq d 2 254 -0.466267 -0.044361 10 bq pz + 237 -0.406595 -0.038740 7 bq d 1 256 0.404468 0.037616 10 bq py + 241 0.397977 0.037762 8 bq px 214 -0.389049 -0.036492 6 bq px + + Vector 149 Occ=0.000000D+00 E= 2.344431D+00 + MO Center= 7.2D-01, -2.1D+00, -3.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -3.625360 0.005798 7 bq s 82 2.552359 -0.003508 6 bq s + 120 1.779103 -0.003103 10 bq s 87 -0.827071 0.002871 6 bq py + 86 -0.795250 0.000781 6 bq px 124 0.574850 -0.000604 10 bq px + 116 -0.543740 0.001248 9 bq py 68 -0.507496 0.001998 5 bq s + 112 -0.500642 0.001151 8 bq pz 9 0.469183 -0.000666 1 Ra py + + Vector 150 Occ=0.000000D+00 E= 2.344431D+00 + MO Center= 3.6D-07, -1.3D-06, -1.9D-07, r^2= 5.1D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -3.582794 -0.553945 7 bq s 213 2.522478 0.389426 6 bq s + 251 1.758175 0.272097 10 bq s 218 -0.817127 -0.127904 6 bq py + 217 -0.785987 -0.121027 6 bq px 255 0.568148 0.087524 10 bq px + 247 -0.537298 -0.083456 9 bq py 199 -0.501358 -0.078717 5 bq s + 243 -0.494711 -0.076843 8 bq pz 140 0.463687 0.071606 1 Ra py + + Vector 151 Occ=0.000000D+00 E= 2.406709D+00 + MO Center= 9.0D-09, -3.5D-08, -1.3D-08, r^2= 2.3D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 1.412372 0.523346 10 bq s 227 -0.956312 -0.353177 7 bq s + 255 0.824544 0.305239 10 bq px 213 -0.736862 -0.274902 6 bq s + 232 0.537642 0.199654 7 bq py 234 0.483645 0.179359 7 bq d -2 + 257 -0.430919 -0.159459 10 bq pz 239 0.425344 0.157580 8 bq s + 254 0.418956 0.155307 10 bq pz 214 0.412748 0.152970 6 bq px + + Vector 152 Occ=0.000000D+00 E= 2.406709D+00 + MO Center= 2.8D-01, -2.2D+00, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 -1.506215 0.000718 10 bq s 96 1.019444 0.000619 7 bq s + 124 -0.879229 0.000146 10 bq px 82 0.786468 -0.002120 6 bq s + 101 -0.573516 0.000680 7 bq py 103 -0.515832 0.000384 7 bq d -2 + 126 0.459476 -0.000017 10 bq pz 108 -0.453596 0.000189 8 bq s + 123 -0.446816 0.000274 10 bq pz 83 -0.440183 0.000237 6 bq px + + Vector 153 Occ=0.000000D+00 E= 2.537042D+00 + MO Center= 6.9D-02, -2.4D-01, -2.5D-02, r^2= 8.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 0.738358 2.020467 7 bq s 82 -0.637864 -1.745876 6 bq s + 26 0.395419 1.080655 2 bq s 68 -0.388935 -1.061850 5 bq s + 113 -0.309810 -0.845517 9 bq s 124 -0.280259 -0.765938 10 bq px + 105 0.267717 0.729665 7 bq d 0 67 0.253601 0.692405 5 bq s + 88 0.235678 0.644186 6 bq pz 102 -0.201193 -0.548525 7 bq pz + + Vector 154 Occ=0.000000D+00 E= 2.537042D+00 + MO Center= 4.6D-05, -1.6D-04, -1.6D-05, r^2= 5.7D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 1.795882 1.184175 7 bq s 213 -1.551846 -1.023096 6 bq s + 157 0.960418 0.633852 2 bq s 199 -0.943614 -0.623209 5 bq s + 244 -0.751343 -0.496352 9 bq s 255 -0.680718 -0.449254 10 bq px + 236 0.648313 0.428690 7 bq d 0 198 0.615310 0.406365 5 bq s + 219 0.572520 0.377811 6 bq pz 233 -0.487383 -0.322205 7 bq pz + + Vector 155 Occ=0.000000D+00 E= 2.620893D+00 + MO Center= 7.0D-01, -2.1D+00, -3.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -1.898528 -0.000886 7 bq s 87 -1.139721 -0.000750 6 bq py + 108 1.017154 0.000150 8 bq s 102 -0.812592 -0.000009 7 bq pz + 26 0.770695 0.000460 2 bq s 82 0.744144 0.000577 6 bq s + 120 0.721522 -0.000171 10 bq s 104 0.653329 0.000039 7 bq d -1 + 54 -0.456704 -0.000095 4 bq s 103 0.391551 0.000173 7 bq d -2 + + Vector 156 Occ=0.000000D+00 E= 2.620893D+00 + MO Center= 8.4D-07, -2.9D-06, -5.5D-07, r^2= 1.1D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -1.526606 1.128665 7 bq s 218 -0.916320 0.677733 6 bq py + 239 0.818086 -0.604431 8 bq s 233 -0.653625 0.482784 7 bq pz + 157 0.619656 -0.458254 2 bq s 213 0.598230 -0.442574 6 bq s + 251 0.580478 -0.428532 10 bq s 235 0.525499 -0.388187 7 bq d -1 + 185 -0.367306 0.271413 4 bq s 234 0.314852 -0.232767 7 bq d -2 + + Vector 157 Occ=0.000000D+00 E= 2.703097D+00 + MO Center= 1.2D+00, -1.2D+00, -7.3D-03, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 -1.144219 0.007382 3 bq s 25 0.709695 -0.002813 2 bq s + 46 0.699461 -0.004865 3 bq pz 85 0.664216 -0.005264 6 bq pz + 26 -0.655687 0.000956 2 bq s 120 0.643626 -0.003203 10 bq s + 87 0.619143 -0.001522 6 bq py 82 0.563932 -0.003789 6 bq s + 124 0.509990 -0.002268 10 bq px 24 0.405321 -0.001607 2 bq s + + Vector 158 Occ=0.000000D+00 E= 2.703097D+00 + MO Center= 7.0D-07, -7.7D-07, 1.7D-08, r^2= 3.5D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 1.116561 -0.250167 3 bq s 156 -0.692143 0.156885 2 bq s + 177 -0.682632 0.152583 3 bq pz 216 -0.648380 0.144267 6 bq pz + 157 0.639102 -0.146547 2 bq s 251 -0.627855 0.141644 10 bq s + 218 -0.603621 0.137776 6 bq py 213 -0.550335 0.123149 6 bq s + 255 -0.497432 0.112498 10 bq px 155 -0.395297 0.089600 2 bq s + + Vector 159 Occ=0.000000D+00 E= 2.725853D+00 + MO Center= 3.8D-02, -6.5D-02, -3.6D-03, r^2= 2.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 157 -0.960135 -0.743967 2 bq s 218 0.681360 0.527787 6 bq py + 227 0.614276 0.479280 7 bq s 156 0.543450 0.420683 2 bq s + 216 -0.486344 -0.379773 6 bq pz 213 -0.481009 -0.376616 6 bq s + 217 0.370629 0.288089 6 bq px 232 0.330279 0.257800 7 bq py + 155 0.310129 0.240068 2 bq s 255 0.309468 0.239567 10 bq px + + Vector 160 Occ=0.000000D+00 E= 2.725853D+00 + MO Center= 6.5D-01, -1.1D+00, -5.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 1.075226 0.565008 2 bq s 87 -0.762881 -0.401028 6 bq py + 96 -0.690916 -0.360111 7 bq s 25 -0.608218 -0.319975 2 bq s + 85 0.547304 0.284984 6 bq pz 82 0.542219 0.281439 6 bq s + 86 -0.415880 -0.217728 6 bq px 101 -0.371581 -0.193579 7 bq py + 24 -0.347088 -0.182599 2 bq s 124 -0.346358 -0.182206 10 bq px + + Vector 161 Occ=0.000000D+00 E= 2.806036D+00 + MO Center= 2.1D-07, -1.3D-06, -1.9D-07, r^2= 4.8D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 -0.836207 0.252957 3 bq s 213 0.822572 -0.248527 6 bq s + 253 -0.710792 0.213995 10 bq py 251 0.642025 -0.193649 10 bq s + 157 -0.618362 0.185683 2 bq s 227 -0.511169 0.154570 7 bq s + 185 -0.503354 0.150511 4 bq s 235 0.478770 -0.145785 7 bq d -1 + 237 -0.451500 0.136160 7 bq d 1 156 0.386721 -0.116142 2 bq s + + Vector 162 Occ=0.000000D+00 E= 2.806036D+00 + MO Center= -7.0D-02, -2.2D+00, -1.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 -0.873628 -0.001731 3 bq s 82 0.859295 0.001410 6 bq s + 122 -0.742306 -0.000491 10 bq py 120 0.670594 0.000786 10 bq s + 26 -0.645639 0.000037 2 bq s 96 -0.534026 -0.000999 7 bq s + 54 -0.525375 0.000640 4 bq s 104 0.500470 0.001905 7 bq d -1 + 106 -0.471584 -0.000531 7 bq d 1 25 0.403785 -0.000007 2 bq s + + Vector 163 Occ=0.000000D+00 E= 2.820747D+00 + MO Center= 1.6D-06, -6.3D-06, -8.4D-07, r^2= 2.4D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 185 -0.373052 -0.544419 4 bq s 227 0.374851 0.540552 7 bq s + 199 0.361213 0.520922 5 bq s 258 0.327840 0.476487 10 bq d -2 + 253 -0.311337 -0.451576 10 bq py 157 -0.306312 -0.445187 2 bq s + 237 0.301900 0.432755 7 bq d 1 204 -0.294744 -0.426838 5 bq py + 213 -0.277666 -0.399892 6 bq s 171 0.252077 0.363456 3 bq s + + Vector 164 Occ=0.000000D+00 E= 2.820747D+00 + MO Center= -1.4D-01, -2.3D+00, -2.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 0.659969 -0.000966 4 bq s 96 -0.657801 -0.002707 7 bq s + 68 -0.633899 -0.002587 5 bq s 127 -0.578376 -0.000255 10 bq d -2 + 122 0.548499 0.000768 10 bq py 26 0.540387 0.000245 2 bq s + 106 -0.527643 -0.003652 7 bq d 1 73 0.518713 0.001106 5 bq py + 82 0.486834 0.002296 6 bq s 40 -0.442312 -0.001849 3 bq s + + Vector 165 Occ=0.000000D+00 E= 2.839974D+00 + MO Center= 5.2D-01, -2.2D+00, -2.9D-01, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 -0.814346 0.000862 4 bq s 104 -0.607589 -0.000837 7 bq d -1 + 68 -0.548631 -0.004003 5 bq s 112 -0.502182 -0.000923 8 bq pz + 103 0.497904 0.000124 7 bq d -2 120 0.491984 0.002900 10 bq s + 106 -0.484269 -0.001904 7 bq d 1 83 -0.484151 -0.001517 6 bq px + 107 0.470878 0.002310 7 bq d 2 67 0.453713 0.001167 5 bq s + + Vector 166 Occ=0.000000D+00 E= 2.839974D+00 + MO Center= 1.9D-08, -7.2D-08, -1.2D-08, r^2= 3.6D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 185 -0.717028 -0.386045 4 bq s 235 -0.535680 -0.286727 7 bq d -1 + 199 -0.485235 -0.256043 5 bq s 243 -0.442858 -0.236780 8 bq pz + 234 0.438710 0.235460 7 bq d -2 251 0.434808 0.230214 10 bq s + 237 -0.427540 -0.227441 7 bq d 1 214 -0.427253 -0.227726 6 bq px + 238 0.415935 0.220748 7 bq d 2 198 0.400272 0.213633 5 bq s + + Vector 167 Occ=0.000000D+00 E= 2.932017D+00 + MO Center= -3.4D-01, -1.9D+00, -8.8D-02, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 3.054857 0.015254 10 bq s 68 -2.642275 -0.013093 5 bq s + 96 -2.234726 -0.010639 7 bq s 82 1.312945 0.006031 6 bq s + 67 1.307000 0.006725 5 bq s 125 1.138643 0.005166 10 bq py + 101 -1.125560 -0.005138 7 bq py 54 -0.843167 -0.005069 4 bq s + 73 0.772270 0.003542 5 bq py 66 0.746929 0.003843 5 bq s + + Vector 168 Occ=0.000000D+00 E= 2.932017D+00 + MO Center= -1.1D-06, -4.8D-06, -1.2D-07, r^2= 1.7D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 0.449367 -3.021664 10 bq s 199 -0.388777 2.613549 5 bq s + 227 -0.329240 2.210365 7 bq s 213 0.193652 -1.298599 6 bq s + 198 0.192063 -1.292828 5 bq s 256 0.168007 -1.126192 10 bq py + 232 -0.166046 1.113257 7 bq py 185 -0.123180 0.834136 4 bq s + 204 0.113911 -0.763831 5 bq py 197 0.109761 -0.738830 5 bq s + + Vector 169 Occ=0.000000D+00 E= 3.022411D+00 + MO Center= 1.3D+00, -9.8D-01, -3.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 -2.762870 -0.010225 2 bq s 88 -2.156468 -0.008322 6 bq pz + 40 1.839854 0.007430 3 bq s 82 1.558006 0.005561 6 bq s + 25 1.379562 0.005037 2 bq s 39 -1.119589 -0.004526 3 bq s + 68 -1.001247 -0.003498 5 bq s 102 0.853273 0.003296 7 bq pz + 24 0.788553 0.002879 2 bq s 101 -0.775335 -0.003174 7 bq py + + Vector 170 Occ=0.000000D+00 E= 3.022411D+00 + MO Center= 3.4D-08, -1.1D-08, 1.8D-08, r^2= 4.6D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 157 2.762887 -0.003058 2 bq s 219 2.156482 -0.002728 6 bq pz + 171 -1.839867 0.002657 3 bq s 213 -1.558015 0.001519 6 bq s + 156 -1.379570 0.001459 2 bq s 170 1.119597 -0.001621 3 bq s + 199 1.001253 -0.000900 5 bq s 233 -0.853278 0.001082 7 bq pz + 155 -0.788558 0.000834 2 bq s 232 0.775340 -0.001162 7 bq py + + Vector 171 Occ=0.000000D+00 E= 3.118087D+00 + MO Center= 1.7D-01, -2.2D+00, -4.1D-02, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 2.294439 0.006651 6 bq s 96 -1.886859 -0.004545 7 bq s + 40 -1.550310 -0.005486 3 bq s 54 1.356903 0.001425 4 bq s + 39 0.843600 0.002934 3 bq s 68 -0.754970 -0.001481 5 bq s + 26 -0.706975 -0.001687 2 bq s 125 0.703029 0.000513 10 bq py + 121 0.686806 0.001787 10 bq px 53 -0.550378 -0.000333 4 bq s + + Vector 172 Occ=0.000000D+00 E= 3.118087D+00 + MO Center= 9.6D-07, -5.5D-06, 8.0D-08, r^2= 2.0D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -1.561222 -1.681393 6 bq s 227 1.283209 1.383341 7 bq s + 171 1.055617 1.135413 3 bq s 185 -0.921444 -0.996057 4 bq s + 170 -0.574376 -0.617869 3 bq s 199 0.513190 0.553731 5 bq s + 157 0.480786 0.518326 2 bq s 256 -0.477247 -0.516223 10 bq py + 252 -0.467178 -0.503438 10 bq px 184 0.373570 0.404181 4 bq s + + Vector 173 Occ=0.000000D+00 E= 3.154577D+00 + MO Center= 8.1D-01, -1.6D+00, 2.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 2.314080 0.000329 3 bq s 82 -2.093927 -0.000320 6 bq s + 39 -1.045487 -0.000210 3 bq s 96 -0.954551 0.000931 7 bq s + 46 -0.779082 -0.000003 3 bq pz 68 0.730484 -0.000499 5 bq s + 88 -0.725634 -0.000273 6 bq pz 26 0.686224 -0.000178 2 bq s + 38 -0.597545 -0.000120 3 bq s 84 -0.504475 0.000293 6 bq py + + Vector 174 Occ=0.000000D+00 E= 3.154577D+00 + MO Center= 4.1D-05, -8.3D-05, 7.6D-06, r^2= 3.1D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 -1.841734 1.401065 3 bq s 213 1.666505 -1.267790 6 bq s + 170 0.832047 -0.633041 3 bq s 227 0.760355 -0.577085 7 bq s + 177 0.620123 -0.471611 3 bq pz 199 -0.581744 0.441793 5 bq s + 219 0.577416 -0.439472 6 bq pz 157 -0.546320 0.415256 2 bq s + 169 0.475554 -0.361812 3 bq s 215 0.401723 -0.305145 6 bq py + + Vector 175 Occ=0.000000D+00 E= 3.212683D+00 + MO Center= -9.8D-01, -2.8D+00, 2.3D-02, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 -3.105132 0.006704 4 bq s 125 -2.034451 0.004433 10 bq py + 53 1.778058 -0.003761 4 bq s 82 1.199013 0.000731 6 bq s + 68 1.179292 -0.003129 5 bq s 40 -1.085055 -0.000312 3 bq s + 52 1.016067 -0.002149 4 bq s 101 0.805935 -0.002286 7 bq py + 124 -0.743791 0.001670 10 bq px 120 0.642259 -0.000897 10 bq s + + Vector 176 Occ=0.000000D+00 E= 3.212683D+00 + MO Center= -4.6D-07, -1.1D-06, 3.1D-08, r^2= 5.4D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 185 -3.096131 -0.236344 4 bq s 256 -2.028552 -0.154890 10 bq py + 184 1.772910 0.135258 4 bq s 213 1.195783 0.087951 6 bq s + 199 1.175830 0.090342 5 bq s 171 -1.082106 -0.079940 3 bq s + 183 1.013125 0.077293 4 bq s 232 0.803559 0.061887 7 bq py + 255 -0.741630 -0.056676 10 bq px 251 0.640433 0.048396 10 bq s + + Vector 177 Occ=0.000000D+00 E= 3.655772D+00 + MO Center= 1.2D-06, -3.6D-07, -5.1D-07, r^2= 3.5D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.692796 0.147502 6 bq s 227 -0.539495 -0.115851 7 bq s + 167 -0.475598 -0.102206 2 bq d 1 164 0.462678 0.098930 2 bq d -2 + 209 -0.404850 -0.085620 5 bq d 1 208 0.376808 0.080116 5 bq d 0 + 232 -0.341876 -0.073153 7 bq py 219 -0.314289 -0.066959 6 bq pz + 157 -0.308041 -0.065264 2 bq s 206 -0.280902 -0.059602 5 bq d -2 + + Vector 178 Occ=0.000000D+00 E= 3.655772D+00 + MO Center= 3.5D-01, -8.6D-01, -3.3D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 0.708324 0.000733 6 bq s 96 -0.551794 0.000395 7 bq s + 36 -0.486455 0.000422 2 bq d 1 33 0.473137 0.000077 2 bq d -2 + 78 -0.413803 -0.000992 5 bq d 1 77 0.385230 0.000506 5 bq d 0 + 101 -0.349615 -0.000005 7 bq py 88 -0.321342 -0.000289 6 bq pz + 26 -0.314878 -0.000640 2 bq s 75 -0.287155 -0.000497 5 bq d -2 + + Vector 179 Occ=0.000000D+00 E= 3.664715D+00 + MO Center= 7.4D-05, -2.0D-05, -2.9D-05, r^2= 1.9D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 168 0.617606 -0.035639 2 bq d 2 165 -0.458006 0.026482 2 bq d -1 + 166 -0.413972 0.024081 2 bq d 0 251 0.336305 -0.019741 10 bq s + 167 -0.297138 0.016457 2 bq d 1 227 -0.259719 0.014402 7 bq s + 182 -0.202222 0.011476 3 bq d 2 231 0.194936 -0.011888 7 bq px + 255 0.162351 -0.009682 10 bq px 209 0.154155 -0.009882 5 bq d 1 + + Vector 180 Occ=0.000000D+00 E= 3.664715D+00 + MO Center= 1.5D+00, -4.7D-01, -6.0D-01, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 37 0.618530 -0.011345 2 bq d 2 34 -0.458694 0.008361 2 bq d -1 + 35 -0.414606 0.007412 2 bq d 0 120 0.336833 -0.005845 10 bq s + 36 -0.297530 0.006145 2 bq d 1 96 -0.260062 0.005355 7 bq s + 51 -0.202510 0.003907 3 bq d 2 100 0.195276 -0.002943 7 bq px + 124 0.162618 -0.002670 10 bq px 78 0.154460 -0.001848 5 bq d 1 + + Vector 181 Occ=0.000000D+00 E= 3.677990D+00 + MO Center= -4.2D-07, -6.7D-07, 7.1D-09, r^2= 2.3D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 209 0.707553 -0.275193 5 bq d 1 227 -0.582157 0.226204 7 bq s + 213 0.559426 -0.217141 6 bq s 232 -0.363728 0.141358 7 bq py + 207 -0.317753 0.123494 5 bq d -1 251 0.272743 -0.106180 10 bq s + 167 -0.239963 0.093173 2 bq d 1 164 0.229726 -0.089114 2 bq d -2 + 171 -0.210347 0.081714 3 bq s 210 -0.183667 0.071211 5 bq d 2 + + Vector 182 Occ=0.000000D+00 E= 3.677990D+00 + MO Center= -6.0D-01, -1.1D+00, -2.1D-02, r^2= 2.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 78 -0.759015 0.016089 5 bq d 1 96 0.624415 -0.013440 7 bq s + 82 -0.599946 0.013128 6 bq s 101 0.390141 -0.008372 7 bq py + 76 0.340829 -0.007310 5 bq d -1 120 -0.292618 0.006110 10 bq s + 36 0.257356 -0.005602 2 bq d 1 33 -0.246345 0.005441 2 bq d -2 + 40 0.225608 -0.004873 3 bq s 79 0.196940 -0.004383 5 bq d 2 + + Vector 183 Occ=0.000000D+00 E= 3.717109D+00 + MO Center= 1.9D-08, 5.9D-08, -1.9D-08, r^2= 4.8D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -0.437030 0.702612 6 bq s 171 0.406264 -0.653563 3 bq s + 208 -0.337661 0.543877 5 bq d 0 256 0.277645 -0.446849 10 bq py + 185 0.264689 -0.425832 4 bq s 232 -0.231471 0.372790 7 bq py + 219 -0.225923 0.363599 6 bq pz 167 -0.185838 0.299420 2 bq d 1 + 164 0.164996 -0.265613 2 bq d -2 210 0.156589 -0.252004 5 bq d 2 + + Vector 184 Occ=0.000000D+00 E= 3.717109D+00 + MO Center= -4.7D-02, -9.7D-01, -6.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 0.827439 0.001913 6 bq s 40 -0.769540 -0.001998 3 bq s + 77 0.640166 0.002019 5 bq d 0 125 -0.526078 -0.001469 10 bq py + 54 -0.501390 -0.001313 4 bq s 101 0.438804 0.001360 7 bq py + 88 0.428070 0.001192 6 bq pz 36 0.352401 0.001157 2 bq d 1 + 33 -0.312687 -0.000907 2 bq d -2 79 -0.296691 -0.000821 5 bq d 2 + + Vector 185 Occ=0.000000D+00 E= 3.772432D+00 + MO Center= 8.6D-06, -1.2D-05, 5.8D-06, r^2= 5.0D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 178 0.656478 -0.361769 3 bq d -2 213 0.430468 -0.237744 6 bq s + 227 -0.409857 0.226105 7 bq s 228 -0.366384 0.201818 7 bq px + 218 -0.366398 0.201769 6 bq py 232 -0.321352 0.177068 7 bq py + 231 -0.276135 0.152013 7 bq px 251 -0.269466 0.148294 10 bq s + 233 -0.243182 0.134096 7 bq pz 215 -0.236103 0.130060 6 bq py + + Vector 186 Occ=0.000000D+00 E= 3.772432D+00 + MO Center= 1.0D+00, -1.4D+00, 6.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 47 0.749483 0.010693 3 bq d -2 82 0.491700 0.007473 6 bq s + 96 -0.468037 -0.006890 7 bq s 97 -0.418250 -0.005891 7 bq px + 87 -0.418239 -0.005841 6 bq py 101 -0.366869 -0.005215 7 bq py + 100 -0.315182 -0.004358 7 bq px 120 -0.307547 -0.004211 10 bq s + 102 -0.277674 -0.004036 7 bq pz 84 -0.269529 -0.003801 6 bq py + + Vector 187 Occ=0.000000D+00 E= 3.802368D+00 + MO Center= 7.4D-07, -5.6D-07, 4.5D-07, r^2= 2.8D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 182 0.705833 -0.457891 3 bq d 2 168 0.239606 -0.155455 2 bq d 2 + 178 0.218231 -0.141571 3 bq d -2 238 -0.183780 0.119256 7 bq d 2 + 164 0.176491 -0.114467 2 bq d -2 214 0.162493 -0.105460 6 bq px + 256 -0.158101 0.102613 10 bq py 185 -0.154944 0.100576 4 bq s + 199 0.131367 -0.085250 5 bq s 252 0.123325 -0.080045 10 bq px + + Vector 188 Occ=0.000000D+00 E= 3.802368D+00 + MO Center= 1.4D+00, -1.1D+00, 8.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 51 -0.841340 -0.003384 3 bq d 2 37 -0.285615 -0.001163 2 bq d 2 + 47 -0.260127 -0.001046 3 bq d -2 107 0.219081 0.000909 7 bq d 2 + 33 -0.210359 -0.000823 2 bq d -2 83 -0.193714 -0.000819 6 bq px + 125 0.188480 0.000799 10 bq py 54 0.184723 0.000793 4 bq s + 68 -0.156603 -0.000654 5 bq s 121 -0.147023 -0.000626 10 bq px + + Vector 189 Occ=0.000000D+00 E= 3.904373D+00 + MO Center= -2.4D-08, -7.9D-07, 4.8D-08, r^2= 3.2D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.068198 -0.986520 6 bq s 251 -0.051405 0.741538 10 bq s + 228 -0.037989 0.548249 7 bq px 231 -0.037883 0.546467 7 bq px + 195 -0.032861 0.475843 4 bq d 1 238 0.025741 -0.371520 7 bq d 2 + 178 -0.025028 0.361749 3 bq d -2 252 -0.024282 0.350414 10 bq px + 157 -0.024232 0.349913 2 bq s 185 0.019999 -0.288670 4 bq s + + Vector 190 Occ=0.000000D+00 E= 3.904373D+00 + MO Center= -1.5D-01, -2.3D+00, 1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -0.988874 0.000318 6 bq s 120 0.743318 -0.000381 10 bq s + 97 0.549564 -0.000265 7 bq px 100 0.547778 -0.000282 7 bq px + 64 0.476977 -0.000120 4 bq d 1 107 -0.372411 0.000177 7 bq d 2 + 47 0.362614 -0.000137 3 bq d -2 121 0.351255 -0.000170 10 bq px + 26 0.350751 -0.000155 2 bq s 54 -0.289362 0.000136 4 bq s + + Vector 191 Occ=0.000000D+00 E= 3.910416D+00 + MO Center= -1.0D+00, -2.6D+00, 4.8D-02, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 63 0.504099 0.000075 4 bq d 0 64 0.430788 0.000115 4 bq d 1 + 76 0.422546 0.000092 5 bq d -1 82 0.417495 -0.000009 6 bq s + 120 -0.325049 0.000047 10 bq s 61 0.277690 0.000024 4 bq d -2 + 97 -0.263151 0.000024 7 bq px 62 0.251104 0.000074 4 bq d -1 + 100 -0.229755 0.000038 7 bq px 78 0.219948 0.000037 5 bq d 1 + + Vector 192 Occ=0.000000D+00 E= 3.910416D+00 + MO Center= -7.3D-09, -2.2D-08, 5.0D-10, r^2= 8.7D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 194 0.479192 0.156498 4 bq d 0 195 0.409518 0.133690 4 bq d 1 + 207 0.401677 0.131152 5 bq d -1 213 0.396844 0.129679 6 bq s + 251 -0.308959 -0.101002 10 bq s 192 0.263964 0.086225 4 bq d -2 + 228 -0.250129 -0.081755 7 bq px 193 0.238708 0.077921 4 bq d -1 + 231 -0.218380 -0.071396 7 bq px 209 0.209082 0.068279 5 bq d 1 + + Vector 193 Occ=0.000000D+00 E= 4.005018D+00 + MO Center= 3.1D-09, 1.1D-08, -2.2D-09, r^2= 7.7D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -0.002531 0.715293 10 bq s 213 0.002580 -0.704358 6 bq s + 194 -0.001965 0.569448 4 bq d 0 228 -0.001817 0.516192 7 bq px + 256 -0.001535 0.442684 10 bq py 199 0.001512 -0.414179 5 bq s + 171 -0.001323 0.380762 3 bq s 255 -0.001282 0.367461 10 bq px + 195 0.001195 -0.344813 4 bq d 1 234 -0.001062 0.303411 7 bq d -2 + + Vector 194 Occ=0.000000D+00 E= 4.005018D+00 + MO Center= -6.1D-01, -2.5D+00, -3.5D-02, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 0.715298 0.000548 10 bq s 82 -0.704363 -0.000451 6 bq s + 63 0.569451 0.000486 4 bq d 0 97 0.516195 0.000404 7 bq px + 125 0.442687 0.000370 10 bq py 68 -0.414182 -0.000270 5 bq s + 40 0.380764 0.000316 3 bq s 124 0.367463 0.000300 10 bq px + 64 -0.344815 -0.000289 4 bq d 1 103 0.303412 0.000243 7 bq d -2 + + Vector 195 Occ=0.000000D+00 E= 4.100724D+00 + MO Center= 1.3D-05, -1.2D-05, -2.2D-06, r^2= 6.8D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 166 -0.428083 0.313875 2 bq d 0 168 -0.331439 0.243025 2 bq d 2 + 167 -0.312124 0.228895 2 bq d 1 207 -0.234353 0.171872 5 bq d -1 + 179 -0.228207 0.167327 3 bq d -1 182 0.215199 -0.157800 3 bq d 2 + 224 -0.208497 0.152901 6 bq d 2 222 -0.204275 0.149761 6 bq d 0 + 221 -0.193476 0.141861 6 bq d -1 227 0.178733 -0.130888 7 bq s + + Vector 196 Occ=0.000000D+00 E= 4.100724D+00 + MO Center= 1.0D+00, -9.7D-01, -1.8D-01, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 0.530820 0.001431 2 bq d 0 37 0.410989 0.001116 2 bq d 2 + 36 0.387056 0.001078 2 bq d 1 76 0.290621 0.000817 5 bq d -1 + 48 0.282977 0.000766 3 bq d -1 51 -0.266853 -0.000731 3 bq d 2 + 93 0.258552 0.000720 6 bq d 2 91 0.253291 0.000670 6 bq d 0 + 90 0.239911 0.000649 6 bq d -1 96 -0.221533 -0.000467 7 bq s + + Vector 197 Occ=0.000000D+00 E= 4.126977D+00 + MO Center= 6.9D-09, -3.2D-08, -4.0D-09, r^2= 1.5D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 0.426185 0.253772 2 bq d 1 164 0.415015 0.247139 2 bq d -2 + 181 -0.264127 -0.157274 3 bq d 1 179 -0.252790 -0.150571 3 bq d -1 + 210 0.239095 0.142339 5 bq d 2 227 0.230308 0.137139 7 bq s + 214 0.220909 0.131543 6 bq px 229 0.219326 0.130581 7 bq py + 220 0.218974 0.130405 6 bq d -2 166 -0.218696 -0.130276 2 bq d 0 + + Vector 198 Occ=0.000000D+00 E= 4.126977D+00 + MO Center= 9.9D-01, -1.0D+00, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 36 -0.496018 -0.000191 2 bq d 1 33 -0.483027 -0.000170 2 bq d -2 + 50 0.307406 0.000119 3 bq d 1 48 0.294235 0.000072 3 bq d -1 + 79 -0.278256 -0.000133 5 bq d 2 96 -0.268046 -0.000101 7 bq s + 83 -0.257108 -0.000097 6 bq px 98 -0.255255 -0.000112 7 bq py + 89 -0.254863 -0.000084 6 bq d -2 35 0.254558 0.000052 2 bq d 0 + + Vector 199 Occ=0.000000D+00 E= 4.153785D+00 + MO Center= -8.7D-08, -1.5D-07, 4.0D-09, r^2= 6.0D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 207 0.682012 0.158672 5 bq d -1 193 -0.355016 -0.082604 4 bq d -1 + 195 -0.346665 -0.080658 4 bq d 1 259 0.315435 0.073387 10 bq d -1 + 261 0.233861 0.054415 10 bq d 1 210 0.230591 0.053646 5 bq d 2 + 205 -0.227691 -0.052971 5 bq pz 209 0.219155 0.050967 5 bq d 1 + 167 -0.218751 -0.050965 2 bq d 1 208 0.198107 0.046098 5 bq d 0 + + Vector 200 Occ=0.000000D+00 E= 4.153785D+00 + MO Center= -8.7D-01, -1.8D+00, 2.3D-02, r^2= 2.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 76 0.700197 -0.006402 5 bq d -1 62 -0.364484 0.003341 4 bq d -1 + 64 -0.355910 0.003259 4 bq d 1 128 0.323846 -0.002961 10 bq d -1 + 130 0.240098 -0.002201 10 bq d 1 79 0.236739 -0.002162 5 bq d 2 + 74 -0.233762 0.002136 5 bq pz 78 0.224994 -0.002037 5 bq d 1 + 36 -0.224600 0.002123 2 bq d 1 77 0.203391 -0.001867 5 bq d 0 + + Vector 201 Occ=0.000000D+00 E= 4.202254D+00 + MO Center= -1.5D-06, -1.2D-05, 5.2D-07, r^2= 4.8D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.281401 -0.489839 6 bq s 258 0.235712 -0.410963 10 bq d -2 + 210 -0.225500 0.393088 5 bq d 2 206 0.218238 -0.380510 5 bq d -2 + 196 0.180202 -0.314112 4 bq d 2 166 -0.163248 0.284636 2 bq d 0 + 251 -0.148781 0.259347 10 bq s 179 -0.148303 0.258508 3 bq d -1 + 204 -0.140511 0.244935 5 bq py 171 -0.136698 0.237971 3 bq s + + Vector 202 Occ=0.000000D+00 E= 4.202254D+00 + MO Center= -2.2D-01, -1.8D+00, 7.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 0.564894 -0.004881 6 bq s 127 0.473748 -0.003768 10 bq d -2 + 79 -0.453161 0.003639 5 bq d 2 75 0.438638 -0.003482 5 bq d -2 + 65 0.362120 -0.002914 4 bq d 2 35 -0.328117 0.002603 2 bq d 0 + 120 -0.298983 0.002403 10 bq s 48 -0.298018 0.002398 3 bq d -1 + 73 -0.282368 0.002268 5 bq py 40 -0.274428 0.002362 3 bq s + + Vector 203 Occ=0.000000D+00 E= 4.330416D+00 + MO Center= 1.2D+00, -1.6D+00, 3.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 98 0.714443 0.002430 7 bq py 82 -0.679984 -0.002478 6 bq s + 50 0.645721 0.002283 3 bq d 1 113 0.563111 0.001890 9 bq s + 108 0.555492 0.001880 8 bq s 111 0.449595 0.001530 8 bq py + 117 0.442894 0.001486 9 bq pz 92 0.421900 0.001489 6 bq d 1 + 120 -0.400414 -0.001338 10 bq s 95 -0.389357 -0.001327 7 bq s + + Vector 204 Occ=0.000000D+00 E= 4.330416D+00 + MO Center= 9.6D-04, -1.3D-03, 2.5D-04, r^2= 5.6D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 229 -0.277369 0.658408 7 bq py 213 0.263839 -0.626716 6 bq s + 181 -0.250610 0.595110 3 bq d 1 244 -0.218641 0.518936 9 bq s + 239 -0.215669 0.511920 8 bq s 242 -0.174546 0.414333 8 bq py + 248 -0.171965 0.408149 9 bq pz 223 -0.163746 0.388830 6 bq d 1 + 251 0.155475 -0.368999 10 bq s 226 0.151158 -0.358820 7 bq s + + Vector 205 Occ=0.000000D+00 E= 4.391899D+00 + MO Center= 9.0D-01, -1.6D+00, 1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -0.660377 -0.000110 6 bq s 113 0.658249 0.000076 9 bq s + 50 -0.655637 -0.000137 3 bq d 1 99 0.646890 0.000105 7 bq pz + 117 0.582777 0.000078 9 bq pz 120 -0.531182 -0.000128 10 bq s + 108 0.474369 0.000030 8 bq s 98 0.459069 0.000034 7 bq py + 95 -0.413092 -0.000043 7 bq s 92 -0.391596 -0.000094 6 bq d 1 + + Vector 206 Occ=0.000000D+00 E= 4.391899D+00 + MO Center= 7.1D-02, -1.3D-01, 1.2D-02, r^2= 5.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.050003 0.658482 6 bq s 244 -0.049809 -0.656362 9 bq s + 181 0.049672 0.653753 3 bq d 1 230 -0.048979 -0.645033 7 bq pz + 248 -0.044108 -0.581105 9 bq pz 251 0.040260 0.529654 10 bq s + 239 -0.035870 -0.473011 8 bq s 229 -0.034718 -0.457754 7 bq py + 226 0.031253 0.411908 7 bq s 223 0.029680 0.390470 6 bq d 1 + + Vector 207 Occ=0.000000D+00 E= 4.493170D+00 + MO Center= -2.3D-02, -1.1D-01, 6.3D-03, r^2= 4.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 193 0.131644 -0.683056 4 bq d -1 195 -0.088729 0.460395 4 bq d 1 + 179 -0.079720 0.413875 3 bq d -1 259 0.069620 -0.361262 10 bq d -1 + 191 0.054020 -0.280287 4 bq pz 162 0.053733 -0.278881 2 bq py + 221 -0.047628 0.247240 6 bq d -1 166 0.039964 -0.207524 2 bq d 0 + 254 -0.038455 0.199585 10 bq pz 176 0.038189 -0.198279 3 bq py + + Vector 208 Occ=0.000000D+00 E= 4.493170D+00 + MO Center= -5.2D-01, -2.4D+00, 1.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 62 0.695626 -0.000728 4 bq d -1 64 -0.468867 0.000488 4 bq d 1 + 48 -0.421483 0.000396 3 bq d -1 128 0.367909 -0.000380 10 bq d -1 + 60 0.285445 -0.000300 4 bq pz 31 0.284010 -0.000282 2 bq py + 90 -0.251786 0.000241 6 bq d -1 35 0.211337 -0.000190 2 bq d 0 + 123 -0.203256 0.000202 10 bq pz 45 0.201923 -0.000187 3 bq py + + Vector 209 Occ=0.000000D+00 E= 4.541065D+00 + MO Center= 1.1D-05, -2.0D-05, 1.6D-06, r^2= 9.8D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 179 0.282520 -0.524835 3 bq d -1 244 -0.260872 0.484516 9 bq s + 230 -0.252156 0.468412 7 bq pz 251 0.223945 -0.416307 10 bq s + 248 -0.218832 0.406478 9 bq pz 162 -0.187233 0.347705 2 bq py + 229 -0.185964 0.345403 7 bq py 166 -0.185354 0.344340 2 bq d 0 + 221 0.183099 -0.340111 6 bq d -1 193 0.182198 -0.338360 4 bq d -1 + + Vector 210 Occ=0.000000D+00 E= 4.541065D+00 + MO Center= 8.1D-01, -1.5D+00, 1.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 48 -0.596044 0.000834 3 bq d -1 113 0.550281 -0.000819 9 bq s + 99 0.531969 -0.000752 7 bq pz 120 -0.472718 0.000525 10 bq s + 117 0.461640 -0.000666 9 bq pz 31 0.394911 -0.000607 2 bq py + 98 0.392283 -0.000577 7 bq py 35 0.391057 -0.000543 2 bq d 0 + 90 -0.386264 0.000555 6 bq d -1 62 -0.384296 0.000588 4 bq d -1 + + Vector 211 Occ=0.000000D+00 E= 4.617951D+00 + MO Center= -5.7D-08, -1.6D-07, -1.2D-08, r^2= 9.3D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 0.502928 -0.939859 7 bq s 213 -0.445298 0.833260 6 bq s + 251 -0.344796 0.644476 10 bq s 196 0.304815 -0.569253 4 bq d 2 + 262 0.298247 -0.557068 10 bq d 2 199 0.284591 -0.531811 5 bq s + 204 -0.271513 0.507346 5 bq py 206 -0.258293 0.482504 5 bq d -2 + 192 0.250074 -0.467176 4 bq d -2 203 0.232370 -0.434027 5 bq px + + Vector 212 Occ=0.000000D+00 E= 4.617951D+00 + MO Center= -1.4D+00, -2.4D+00, 8.4D-02, r^2= 2.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -1.065959 0.000974 7 bq s 82 0.944782 -0.000345 6 bq s + 120 0.730913 -0.000607 10 bq s 65 -0.645725 0.000769 4 bq d 2 + 131 -0.631883 0.000714 10 bq d 2 68 -0.603170 0.000564 5 bq s + 73 0.575429 -0.000550 5 bq py 75 0.547289 -0.000588 5 bq d -2 + 61 -0.529897 0.000558 4 bq d -2 72 -0.492316 0.000554 5 bq px + + Vector 213 Occ=0.000000D+00 E= 4.767348D+00 + MO Center= 1.9D-05, -5.6D-05, -8.5D-06, r^2= 2.0D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 239 0.692795 1.061125 8 bq s 230 -0.619242 -0.948441 7 bq pz + 244 -0.573234 -0.877980 9 bq s 229 0.484428 0.741991 7 bq py + 242 0.438365 0.671431 8 bq py 248 -0.417029 -0.638719 9 bq pz + 213 -0.416763 -0.638355 6 bq s 236 0.410306 0.628418 7 bq d 0 + 171 0.349913 0.535859 3 bq s 233 -0.282610 -0.432818 7 bq pz + + Vector 214 Occ=0.000000D+00 E= 4.767348D+00 + MO Center= 8.1D-01, -2.4D+00, -3.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 108 -1.267252 -0.004841 8 bq s 99 1.132688 0.004341 7 bq pz + 113 1.048537 0.004015 9 bq s 98 -0.886121 -0.003379 7 bq py + 111 -0.801857 -0.003060 8 bq py 117 0.762802 0.002929 9 bq pz + 82 0.762352 0.002903 6 bq s 105 -0.750501 -0.002883 7 bq d 0 + 40 -0.639983 -0.002493 3 bq s 102 0.516910 0.001999 7 bq pz + + Vector 215 Occ=0.000000D+00 E= 4.810971D+00 + MO Center= 1.4D+00, -7.9D-01, -3.3D-01, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 -1.578542 -0.001652 2 bq s 82 1.078744 0.001632 6 bq s + 40 -1.015512 -0.001280 3 bq s 32 -0.908373 -0.000911 2 bq pz + 87 0.883873 0.000920 6 bq py 84 0.652565 0.000536 6 bq py + 34 0.613169 0.000541 2 bq d -1 25 0.597228 0.000605 2 bq s + 96 0.571071 -0.000094 7 bq s 46 0.560785 0.000625 3 bq pz + + Vector 216 Occ=0.000000D+00 E= 4.810971D+00 + MO Center= 8.7D-07, -4.3D-07, -1.8D-07, r^2= 4.1D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 157 1.486617 -0.530819 2 bq s 213 -1.015755 0.363225 6 bq s + 171 0.956302 -0.341692 3 bq s 163 0.855488 -0.305423 2 bq pz + 218 -0.832403 0.297217 6 bq py 215 -0.614613 0.219301 6 bq py + 165 -0.577496 0.206096 2 bq d -1 156 -0.562456 0.200812 2 bq s + 227 -0.538047 0.191384 7 bq s 177 -0.528116 0.188612 3 bq pz + + Vector 217 Occ=0.000000D+00 E= 4.887055D+00 + MO Center= -8.9D-01, -1.9D+00, 6.3D-04, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 68 1.656856 -0.005496 5 bq s 73 -1.054289 0.003457 5 bq py + 120 -1.045028 0.003271 10 bq s 54 0.733834 -0.002345 4 bq s + 119 -0.639328 0.002020 10 bq s 67 -0.614975 0.002062 5 bq s + 79 -0.605654 0.001974 5 bq d 2 121 0.601439 -0.001977 10 bq px + 26 0.587179 -0.002120 2 bq s 125 -0.568802 0.001962 10 bq py + + Vector 218 Occ=0.000000D+00 E= 4.887055D+00 + MO Center= 1.5D-07, -3.8D-07, 1.1D-07, r^2= 2.2D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 199 -0.927486 -1.372943 5 bq s 204 0.590210 0.873607 5 bq py + 251 0.585154 0.865846 10 bq s 185 -0.410864 -0.608037 4 bq s + 250 0.357971 0.529719 10 bq s 198 0.344237 0.509607 5 bq s + 210 0.339066 0.501852 5 bq d 2 252 -0.336692 -0.498369 10 bq px + 157 -0.328553 -0.486658 2 bq s 256 0.318345 0.471376 10 bq py + + Vector 219 Occ=0.000000D+00 E= 4.951902D+00 + MO Center= 1.4D-08, -2.2D-07, -3.4D-08, r^2= 1.1D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 -1.439043 -0.081667 3 bq s 213 0.973252 0.055845 6 bq s + 177 0.948234 0.053863 3 bq pz 251 0.753206 0.043366 10 bq s + 216 0.644938 0.036414 6 bq pz 180 -0.616096 -0.034992 3 bq d 0 + 199 -0.575805 -0.033548 5 bq s 170 0.557678 0.031632 3 bq s + 202 0.504521 0.027917 5 bq pz 219 0.458057 0.025669 6 bq pz + + Vector 220 Occ=0.000000D+00 E= 4.951902D+00 + MO Center= 6.5D-01, -1.2D+00, 5.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 -1.441359 0.000188 3 bq s 82 0.974853 -0.000739 6 bq s + 46 0.949763 -0.000174 3 bq pz 120 0.754453 -0.000719 10 bq s + 85 0.645965 0.000102 6 bq pz 49 -0.617089 0.000108 3 bq d 0 + 68 -0.576781 0.000944 5 bq s 39 0.558574 -0.000056 3 bq s + 71 0.505293 0.000648 5 bq pz 88 0.458776 0.000266 6 bq pz + + Vector 221 Occ=0.000000D+00 E= 4.985874D+00 + MO Center= -1.9D-07, -5.5D-07, 8.8D-08, r^2= 2.2D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 202 -0.208384 0.813837 5 bq pz 185 0.192968 -0.754209 4 bq s + 171 -0.154975 0.599323 3 bq s 205 0.135260 -0.528122 5 bq pz + 199 -0.114646 0.445965 5 bq s 177 0.110185 -0.426810 3 bq pz + 256 0.101997 -0.397435 10 bq py 218 0.101019 -0.394549 6 bq py + 253 0.093152 -0.363546 10 bq py 190 0.084570 -0.330866 4 bq py + + Vector 222 Occ=0.000000D+00 E= 4.985874D+00 + MO Center= -6.8D-01, -1.5D+00, 5.5D-02, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 71 0.840092 -0.000321 5 bq pz 54 -0.778504 0.000154 4 bq s + 40 0.619034 -0.001706 3 bq s 74 -0.545168 0.000241 5 bq pz + 68 0.460465 -0.000618 5 bq s 46 -0.440802 0.001040 3 bq pz + 125 -0.410314 0.000383 10 bq py 87 -0.407276 0.000150 6 bq py + 122 -0.375290 0.000207 10 bq py 59 -0.341503 -0.000013 4 bq py + + Vector 223 Occ=0.000000D+00 E= 5.033849D+00 + MO Center= -3.4D-08, -1.5D-07, 3.3D-08, r^2= 5.9D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 185 -0.061113 0.811588 4 bq s 227 0.048116 -0.626280 7 bq s + 213 -0.045790 0.595948 6 bq s 157 0.044492 -0.587890 2 bq s + 200 -0.040782 0.532661 5 bq px 202 -0.035786 0.465618 5 bq pz + 203 0.035513 -0.465134 5 bq px 216 0.034698 -0.457098 6 bq pz + 190 -0.034375 0.455783 4 bq py 255 -0.032574 0.427115 10 bq px + + Vector 224 Occ=0.000000D+00 E= 5.033849D+00 + MO Center= -8.4D-02, -1.5D+00, 1.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 -0.813885 -0.001068 4 bq s 96 0.628126 -0.000129 7 bq s + 82 -0.597704 0.000128 6 bq s 26 0.589571 0.000550 2 bq s + 69 -0.534220 -0.000030 5 bq px 71 -0.466991 0.000110 5 bq pz + 72 0.466487 0.000125 5 bq px 85 0.458413 0.000324 6 bq pz + 59 -0.457077 -0.000545 4 bq py 124 -0.428356 -0.000151 10 bq px + + Vector 225 Occ=0.000000D+00 E= 5.072147D+00 + MO Center= 1.1D-05, -1.6D-05, -2.7D-06, r^2= 8.6D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -0.728808 -0.129434 6 bq s 160 0.613497 0.108599 2 bq pz + 185 -0.548372 -0.096894 4 bq s 171 0.512789 0.091424 3 bq s + 159 0.489751 0.086584 2 bq py 253 -0.433870 -0.076870 10 bq py + 190 -0.420099 -0.074386 4 bq py 158 0.412114 0.073683 2 bq px + 162 -0.372463 -0.065689 2 bq py 227 0.362476 0.064534 7 bq s + + Vector 226 Occ=0.000000D+00 E= 5.072147D+00 + MO Center= 8.6D-01, -1.1D+00, -2.8D-01, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 0.740209 -0.002152 6 bq s 29 -0.623033 0.001461 2 bq pz + 54 0.556865 -0.001131 4 bq s 40 -0.520872 0.001864 3 bq s + 28 -0.497344 0.001057 2 bq py 122 0.440625 -0.001100 10 bq py + 59 0.426633 -0.001022 4 bq py 27 -0.418646 0.001703 2 bq px + 31 0.378211 -0.000648 2 bq py 96 -0.368174 0.001227 7 bq s + + Vector 227 Occ=0.000000D+00 E= 5.102717D+00 + MO Center= 1.4D+00, -7.1D-01, -4.6D-01, r^2= 2.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 0.711487 -0.000587 2 bq py 88 -0.704377 0.000007 6 bq pz + 26 -0.701436 0.001108 2 bq s 27 0.670142 -0.000335 2 bq px + 28 -0.528964 0.000342 2 bq py 82 0.509875 -0.002051 6 bq s + 29 -0.473889 0.000137 2 bq pz 102 0.385952 0.000046 7 bq pz + 30 -0.377961 0.000144 2 bq px 42 -0.353095 0.000198 3 bq py + + Vector 228 Occ=0.000000D+00 E= 5.102717D+00 + MO Center= -6.4D-07, -4.3D-06, -1.5D-07, r^2= 2.2D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 162 -0.708136 0.068980 2 bq py 219 0.701003 -0.068863 6 bq pz + 157 0.698183 -0.067479 2 bq s 158 -0.666963 0.065188 2 bq px + 159 0.526463 -0.051378 2 bq py 213 -0.507633 0.047811 6 bq s + 160 0.471632 -0.046198 2 bq pz 233 -0.384099 0.037782 7 bq pz + 161 0.376164 -0.036811 2 bq px 173 0.351423 -0.034326 3 bq py + + Vector 229 Occ=0.000000D+00 E= 5.152826D+00 + MO Center= 1.3D+00, -1.2D+00, 1.0D+00, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 41 -0.877375 0.003644 3 bq px 42 0.654970 -0.004088 3 bq py + 96 -0.647947 0.002217 7 bq s 88 -0.626912 0.002329 6 bq pz + 40 0.546674 -0.002535 3 bq s 26 -0.543474 0.002278 2 bq s + 68 -0.497241 0.001805 5 bq s 44 0.486578 -0.002039 3 bq px + 45 -0.466775 0.002867 3 bq py 120 0.464640 -0.002279 10 bq s + + Vector 230 Occ=0.000000D+00 E= 5.152826D+00 + MO Center= 8.3D-07, -9.8D-07, 7.3D-07, r^2= 4.8D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 172 0.531723 -0.697905 3 bq px 173 -0.398029 0.520169 3 bq py + 227 0.392302 -0.515692 7 bq s 219 0.379714 -0.498840 6 bq pz + 171 -0.331516 0.434690 3 bq s 157 0.329383 -0.432292 2 bq s + 199 0.301139 -0.395685 5 bq s 175 -0.294900 0.387036 3 bq px + 176 0.283625 -0.370735 3 bq py 251 -0.281869 0.369385 10 bq s + + Vector 231 Occ=0.000000D+00 E= 5.185432D+00 + MO Center= -6.6D-01, -1.8D+00, 2.7D-01, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 69 -0.699961 0.003181 5 bq px 68 -0.598159 0.000856 5 bq s + 73 0.590758 -0.001798 5 bq py 54 0.549994 -0.001581 4 bq s + 26 0.519358 -0.003179 2 bq s 122 0.504787 -0.001837 10 bq py + 42 -0.474124 -0.000252 3 bq py 87 -0.452922 -0.000660 6 bq py + 59 0.450022 -0.001763 4 bq py 56 -0.403211 0.001726 4 bq py + + Vector 232 Occ=0.000000D+00 E= 5.185432D+00 + MO Center= 6.0D-07, -2.9D-06, 6.1D-07, r^2= 1.5D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 200 -0.674993 -0.185310 5 bq px 199 -0.577308 -0.156561 5 bq s + 204 0.569916 0.155544 5 bq py 185 0.530615 0.144721 4 bq s + 157 0.500619 0.138287 2 bq s 253 0.486900 0.133198 10 bq py + 173 -0.457838 -0.123198 3 bq py 218 -0.437473 -0.117284 6 bq py + 190 0.434043 0.118868 4 bq py 187 -0.388856 -0.106644 4 bq py + + Vector 233 Occ=0.000000D+00 E= 5.227978D+00 + MO Center= 1.0D+00, -1.1D+00, 4.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -1.137420 -0.003388 7 bq s 82 0.933635 0.001557 6 bq s + 87 -0.929419 -0.002572 6 bq py 86 -0.756725 -0.001744 6 bq px + 42 -0.625192 -0.001730 3 bq py 41 -0.595139 -0.001837 3 bq px + 45 0.519380 0.001429 3 bq py 27 -0.517780 -0.001090 2 bq px + 44 0.495614 0.001341 3 bq px 30 0.473682 0.000957 2 bq px + + Vector 234 Occ=0.000000D+00 E= 5.227978D+00 + MO Center= -2.6D-06, -6.0D-06, 2.1D-08, r^2= 2.5D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -1.082217 0.350062 7 bq s 213 0.888695 -0.286178 6 bq s + 218 -0.884370 0.285859 6 bq py 217 -0.720153 0.232410 6 bq px + 173 -0.594889 0.192288 3 bq py 172 -0.566235 0.183226 3 bq px + 176 0.494208 -0.159736 3 bq py 158 -0.492788 0.158926 2 bq px + 175 0.471601 -0.152405 3 bq px 161 0.450831 -0.145353 2 bq px + + Vector 235 Occ=0.000000D+00 E= 5.244008D+00 + MO Center= -3.3D-04, -7.7D-04, 7.1D-06, r^2= 3.2D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 188 -1.049285 0.293873 4 bq pz 191 0.577474 -0.161723 4 bq pz + 213 0.391889 -0.109935 6 bq s 257 -0.391160 0.109537 10 bq pz + 186 -0.340700 0.095607 4 bq px 171 -0.230428 0.064739 3 bq s + 205 0.224229 -0.062813 5 bq pz 227 -0.184928 0.051894 7 bq s + 189 0.170867 -0.047954 4 bq px 232 -0.168475 0.047159 7 bq py + + Vector 236 Occ=0.000000D+00 E= 5.244008D+00 + MO Center= -1.4D+00, -3.2D+00, 2.1D-02, r^2= 9.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 57 1.089646 -0.005585 4 bq pz 60 -0.599684 0.003084 4 bq pz + 82 -0.407012 0.001914 6 bq s 126 0.406202 -0.002097 10 bq pz + 55 0.353856 -0.001633 4 bq px 40 0.239348 -0.001031 3 bq s + 74 -0.232857 0.001181 5 bq pz 96 0.192069 -0.000887 7 bq s + 58 -0.177466 0.000814 4 bq px 101 0.174948 -0.000922 7 bq py + + Vector 237 Occ=0.000000D+00 E= 5.380656D+00 + MO Center= -1.2D+00, -2.5D+00, 9.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -1.804837 0.005737 7 bq s 124 1.300319 -0.004168 10 bq px + 73 -0.763602 0.002572 5 bq py 58 -0.754678 0.002488 4 bq px + 125 -0.723668 0.002399 10 bq py 55 0.713098 -0.002343 4 bq px + 120 0.699938 -0.002360 10 bq s 68 0.661368 -0.002353 5 bq s + 82 0.619052 -0.002984 6 bq s 70 0.614655 -0.002015 5 bq py + + Vector 238 Occ=0.000000D+00 E= 5.380656D+00 + MO Center= -1.8D-08, -4.7D-08, 2.2D-09, r^2= 2.1D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 1.524517 -0.966083 7 bq s 255 -1.098378 0.695998 10 bq px + 204 0.645080 -0.408615 5 bq py 189 0.637512 -0.403885 4 bq px + 256 0.611324 -0.387278 10 bq py 186 -0.602383 0.381639 4 bq px + 251 -0.591299 0.374545 10 bq s 199 -0.558782 0.353802 5 bq s + 213 -0.523451 0.330506 6 bq s 201 -0.519222 0.328957 5 bq py + + Vector 239 Occ=0.000000D+00 E= 5.918691D+00 + MO Center= 5.6D-05, -7.2D-05, -1.1D-05, r^2= 3.1D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.823588 -0.582315 6 bq s 157 -0.733102 0.518597 2 bq s + 227 -0.583984 0.412947 7 bq s 159 0.568666 -0.402420 2 bq py + 251 0.490923 -0.346856 10 bq s 221 -0.482296 0.341300 6 bq d -1 + 171 -0.442359 0.312956 3 bq s 201 0.416804 -0.294140 5 bq py + 160 -0.392297 0.277544 2 bq pz 222 0.389842 -0.275888 6 bq d 0 + + Vector 240 Occ=0.000000D+00 E= 5.918691D+00 + MO Center= 8.7D-01, -1.1D+00, -1.7D-01, r^2= 2.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -1.008656 0.001368 6 bq s 26 0.897987 -0.001006 2 bq s + 96 0.715235 -0.000934 7 bq s 28 -0.696651 0.000662 2 bq py + 120 -0.601094 0.001019 10 bq s 90 0.590842 -0.000561 6 bq d -1 + 40 0.541869 -0.000582 3 bq s 70 -0.510139 0.001149 5 bq py + 29 0.480549 -0.000511 2 bq pz 91 -0.477589 0.000443 6 bq d 0 + + Vector 241 Occ=0.000000D+00 E= 5.961834D+00 + MO Center= -2.4D-03, -1.2D-02, 1.8D-04, r^2= 4.0D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 201 -0.699564 0.372497 5 bq py 262 0.605809 -0.322650 10 bq d 2 + 199 0.478921 -0.255106 5 bq s 157 -0.447231 0.239319 2 bq s + 213 0.442344 -0.237156 6 bq s 186 0.409080 -0.217912 4 bq px + 159 0.331981 -0.177374 2 bq py 221 -0.322935 0.172602 6 bq d -1 + 171 -0.316943 0.169458 3 bq s 200 0.305962 -0.163030 5 bq px + + Vector 242 Occ=0.000000D+00 E= 5.961834D+00 + MO Center= -3.5D-01, -1.7D+00, 2.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 70 0.792554 -0.001165 5 bq py 131 -0.686372 0.000943 10 bq d 2 + 68 -0.542627 0.000714 5 bq s 26 0.507237 0.000298 2 bq s + 82 -0.501907 -0.000693 6 bq s 55 -0.463499 0.000602 4 bq px + 28 -0.376395 0.000020 2 bq py 90 0.366167 0.000035 6 bq d -1 + 40 0.359401 0.000085 3 bq s 69 -0.346686 0.000408 5 bq px + + Vector 243 Occ=0.000000D+00 E= 6.373037D+00 + MO Center= 1.5D+00, -1.1D+00, 5.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 -1.225171 -0.010269 3 bq s 43 1.009796 0.008498 3 bq pz + 85 0.914167 0.007691 6 bq pz 91 0.692061 0.005816 6 bq d 0 + 88 0.530238 0.004477 6 bq pz 49 -0.520894 -0.004381 3 bq d 0 + 26 0.494718 0.004217 2 bq s 90 0.494370 0.004173 6 bq d -1 + 82 0.488170 0.003969 6 bq s 29 0.460462 0.003884 2 bq pz + + Vector 244 Occ=0.000000D+00 E= 6.373037D+00 + MO Center= 9.1D-06, -6.7D-06, 3.1D-06, r^2= 3.0D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 -0.338256 1.177595 3 bq s 174 0.278760 -0.970594 3 bq pz + 216 0.252364 -0.878677 6 bq pz 222 0.191056 -0.665191 6 bq d 0 + 219 0.146361 -0.509658 6 bq pz 180 -0.143798 0.500671 3 bq d 0 + 157 0.136519 -0.475527 2 bq s 221 0.136461 -0.475182 6 bq d -1 + 213 0.134896 -0.469179 6 bq s 160 0.127105 -0.442589 2 bq pz + + Vector 245 Occ=0.000000D+00 E= 6.586941D+00 + MO Center= -1.2D+00, -2.9D+00, -2.0D-03, r^2= 9.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 -1.327966 0.001343 4 bq s 56 -0.953622 0.000958 4 bq py + 122 -0.875036 0.000884 10 bq py 127 0.820346 -0.000824 10 bq d -2 + 120 0.583477 -0.000588 10 bq s 125 -0.557182 0.000583 10 bq py + 55 -0.542771 0.000547 4 bq px 61 -0.456042 0.000461 4 bq d -2 + 121 -0.436207 0.000439 10 bq px 68 0.423824 -0.000434 5 bq s + + Vector 246 Occ=0.000000D+00 E= 6.586941D+00 + MO Center= -1.6D-08, -4.0D-08, -7.5D-11, r^2= 1.5D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 185 -0.689916 -1.134685 4 bq s 187 -0.495439 -0.814822 4 bq py + 253 -0.454607 -0.747677 10 bq py 258 0.426198 0.700945 10 bq d -2 + 251 0.303135 0.498552 10 bq s 256 -0.289455 -0.476096 10 bq py + 186 -0.281987 -0.463772 4 bq px 192 -0.236927 -0.389667 4 bq d -2 + 252 -0.226624 -0.372717 10 bq px 199 0.220184 0.362141 5 bq s + + Vector 247 Occ=0.000000D+00 E= 1.388589D+01 + MO Center= -5.3D-09, 3.2D-08, -2.6D-10, r^2= 1.0D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 132 1.182908 -3.586024 1 Ra s 134 -1.109304 3.362908 1 Ra s + 133 0.403342 -1.222730 1 Ra s 135 -0.323970 0.982088 1 Ra s + 140 -0.060897 0.184464 1 Ra py 227 -0.060162 0.182652 7 bq s + 256 -0.051354 0.155689 10 bq py 213 0.049110 -0.149091 6 bq s + 185 -0.044608 0.135169 4 bq s 143 0.042866 -0.129798 1 Ra py + + Vector 248 Occ=0.000000D+00 E= 1.388589D+01 + MO Center= -1.7D-01, 1.0D+00, 5.8D-03, r^2= 7.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 -3.776088 0.000001 1 Ra s 3 3.541145 0.000004 1 Ra s + 2 -1.287537 0.000005 1 Ra s 4 1.034144 -0.000012 1 Ra s + 9 0.194256 -0.000046 1 Ra py 96 0.192305 0.000084 7 bq s + 125 0.163940 0.000002 10 bq py 82 -0.156971 -0.000066 6 bq s + 54 0.142340 -0.000020 4 bq s 12 -0.136693 0.000047 1 Ra py + + Vector 249 Occ=0.000000D+00 E= 1.788086D+01 + MO Center= 2.7D-05, -5.4D-05, -5.5D-06, r^2= 1.5D-04 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 211 -0.063343 0.506251 6 bq s 212 0.055570 -0.444114 6 bq s + 225 -0.054638 0.436675 7 bq s 226 0.054516 -0.435707 7 bq s + 249 -0.028207 0.225423 10 bq s 157 -0.027596 0.220579 2 bq s + 171 -0.027171 0.217172 3 bq s 250 0.025026 -0.200011 10 bq s + 213 0.021431 -0.171316 6 bq s 218 0.015607 -0.124732 6 bq py + + Vector 250 Occ=0.000000D+00 E= 1.788086D+01 + MO Center= 9.3D-01, -1.9D+00, -1.9D-01, r^2= 9.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 80 -0.510101 0.009940 6 bq s 81 0.447492 -0.008721 6 bq s + 94 -0.439996 0.008575 7 bq s 95 0.439021 -0.008554 7 bq s + 118 -0.227138 0.004428 10 bq s 26 -0.222257 0.004328 2 bq s + 40 -0.218823 0.004262 3 bq s 119 0.201532 -0.003927 10 bq s + 82 0.172618 -0.003359 6 bq s 87 0.125681 -0.002450 6 bq py + + Vector 251 Occ=0.000000D+00 E= 1.806588D+01 + MO Center= 4.8D-02, -2.0D+00, -7.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 118 0.567155 -0.000068 10 bq s 119 -0.499520 0.000060 10 bq s + 80 -0.424942 0.000049 6 bq s 81 0.352302 -0.000039 6 bq s + 82 0.329705 -0.000046 6 bq s 54 0.270888 -0.000035 4 bq s + 120 -0.247276 0.000027 10 bq s 68 0.217953 -0.000026 5 bq s + 40 -0.214670 0.000027 3 bq s 26 -0.213993 0.000029 2 bq s + + Vector 252 Occ=0.000000D+00 E= 1.806588D+01 + MO Center= -2.8D-11, -1.1D-10, 1.6D-12, r^2= 7.2D-10 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 249 0.030248 0.566348 10 bq s 250 -0.026640 -0.498809 10 bq s + 211 -0.022665 -0.424337 6 bq s 212 0.018793 0.351801 6 bq s + 213 0.017577 0.329236 6 bq s 185 0.014445 0.270502 4 bq s + 251 -0.013191 -0.246924 10 bq s 199 0.011625 0.217643 5 bq s + 171 -0.011448 -0.214364 3 bq s 157 -0.011410 -0.213688 2 bq s + + Vector 253 Occ=0.000000D+00 E= 1.826674D+01 + MO Center= 7.5D-08, -4.1D-07, -5.0D-08, r^2= 1.1D-06 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -0.239033 0.660170 7 bq s 213 0.222305 -0.613993 6 bq s + 225 0.198408 -0.547952 7 bq s 251 0.194237 -0.536432 10 bq s + 249 -0.140891 0.389097 10 bq s 226 -0.130274 0.359777 7 bq s + 211 -0.115631 0.319348 6 bq s 250 0.104448 -0.288446 10 bq s + 199 -0.088488 0.244369 5 bq s 157 -0.083794 0.231438 2 bq s + + Vector 254 Occ=0.000000D+00 E= 1.826674D+01 + MO Center= 4.2D-01, -2.2D+00, -2.7D-01, r^2= 1.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 0.702112 -0.000322 7 bq s 82 -0.652998 0.000291 6 bq s + 94 -0.582766 0.000273 7 bq s 120 -0.570515 0.000267 10 bq s + 118 0.413820 -0.000196 10 bq s 95 0.382636 -0.000181 7 bq s + 80 0.339638 -0.000158 6 bq s 119 -0.306774 0.000148 10 bq s + 68 0.259897 -0.000126 5 bq s 26 0.246140 -0.000109 2 bq s + + Vector 255 Occ=0.000000D+00 E= 3.294510D+01 + MO Center= -2.1D-01, -9.0D-01, -1.7D-01, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 66 -0.585684 -0.000632 5 bq s 67 0.488759 0.000527 5 bq s + 24 0.423622 0.000552 2 bq s 68 -0.360218 -0.000389 5 bq s + 25 -0.344513 -0.000452 2 bq s 26 0.221361 0.000305 2 bq s + 125 0.122702 0.000132 10 bq py 120 0.107080 0.000118 10 bq s + 38 0.093031 0.000111 3 bq s 87 -0.088145 -0.000118 6 bq py + + Vector 256 Occ=0.000000D+00 E= 3.294510D+01 + MO Center= -2.5D-08, -1.3D-07, -2.6D-08, r^2= 4.8D-07 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 197 -0.546154 0.211523 5 bq s 198 0.455771 -0.176518 5 bq s + 155 0.394996 -0.153082 2 bq s 199 -0.335905 0.130095 5 bq s + 156 -0.321232 0.124498 2 bq s 157 0.206397 -0.080007 2 bq s + 256 0.114420 -0.044314 10 bq py 251 0.099852 -0.038675 10 bq s + 169 0.086748 -0.033608 3 bq s 218 -0.082188 0.031855 6 bq py + + Vector 257 Occ=0.000000D+00 E= 3.296437D+01 + MO Center= 6.7D-01, -6.4D-01, -4.8D-01, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 0.578467 0.000047 2 bq s 25 -0.496637 -0.000039 2 bq s + 66 0.425217 -0.000060 5 bq s 26 0.389549 0.000025 2 bq s + 67 -0.362063 0.000050 5 bq s 68 0.261315 -0.000036 5 bq s + 82 -0.177608 0.000003 6 bq s 87 -0.092766 -0.000008 6 bq py + 88 0.088067 -0.000000 6 bq pz 38 0.085514 0.000012 3 bq s + + Vector 258 Occ=0.000000D+00 E= 3.296437D+01 + MO Center= -7.7D-10, -3.0D-09, -5.0D-10, r^2= 1.1D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 155 -0.535933 -0.217714 2 bq s 156 0.460120 0.186917 2 bq s + 197 -0.393916 -0.160124 5 bq s 157 -0.360904 -0.146619 2 bq s + 198 0.335411 0.136341 5 bq s 199 -0.242079 -0.098403 5 bq s + 213 0.164542 0.066861 6 bq s 218 0.085945 0.034913 6 bq py + 219 -0.081589 -0.033152 6 bq pz 169 -0.079228 -0.032180 3 bq s + + Vector 259 Occ=0.000000D+00 E= 3.309582D+01 + MO Center= 1.5D+00, -1.1D+00, 1.2D+00, r^2= 1.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 38 -0.710482 -0.000000 3 bq s 39 0.615257 0.000000 3 bq s + 40 -0.482742 0.000000 3 bq s 88 0.214017 -0.000000 6 bq pz + 82 0.118391 -0.000001 6 bq s 24 0.115488 0.000002 2 bq s + 25 -0.110024 -0.000002 2 bq s 26 0.093874 0.000002 2 bq s + 46 0.087593 -0.000000 3 bq pz 102 -0.059647 -0.000000 7 bq pz + + Vector 260 Occ=0.000000D+00 E= 3.309582D+01 + MO Center= 5.5D-11, -1.3D-11, 1.4D-11, r^2= 3.1D-10 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 169 0.710427 -0.008826 3 bq s 170 -0.615209 0.007643 3 bq s + 171 0.482704 -0.005997 3 bq s 219 -0.214001 0.002659 6 bq pz + 213 -0.118382 0.001470 6 bq s 155 -0.115479 0.001436 2 bq s + 156 0.110016 -0.001369 2 bq s 157 -0.093866 0.001168 2 bq s + 177 -0.087586 0.001088 3 bq pz 233 0.059642 -0.000741 7 bq pz + + Vector 261 Occ=0.000000D+00 E= 3.324323D+01 + MO Center= -1.4D+00, -3.4D+00, 2.5D-02, r^2= 1.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 52 0.716444 -0.000038 4 bq s 53 -0.621965 0.000033 4 bq s + 54 0.483604 -0.000026 4 bq s 125 0.201150 -0.000010 10 bq py + 120 -0.108229 0.000004 10 bq s 124 0.102351 -0.000007 10 bq px + 68 -0.099083 0.000005 5 bq s 67 0.077416 -0.000005 5 bq s + 101 -0.067795 0.000006 7 bq py 59 0.067475 -0.000004 4 bq py + + Vector 262 Occ=0.000000D+00 E= 3.324323D+01 + MO Center= -4.3D-09, -9.9D-09, 7.4D-11, r^2= 4.0D-08 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 183 -0.145124 0.701592 4 bq s 184 0.125986 -0.609071 4 bq s + 185 -0.097960 0.473579 4 bq s 256 -0.040745 0.196981 10 bq py + 251 0.021922 -0.105986 10 bq s 255 -0.020734 0.100229 10 bq px + 199 0.020071 -0.097029 5 bq s 198 -0.015682 0.075811 5 bq s + 232 0.013735 -0.066389 7 bq py 190 -0.013668 0.066076 4 bq py + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 1 1 1 5 6 7 5 1 7 + overlap 0.728 0.310 0.015 0.259 0.985 0.989 0.984 0.041 0.097 0.043 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 5 1 7 1 1 1 1 1 1 1 + overlap 0.028 0.079 0.029 0.011 0.001 0.017 0.002 0.014 0.000 0.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 1 1 1 1 1 1 1 1 1 5 + overlap 0.004 0.001 0.005 0.001 0.002 0.006 0.000 0.000 0.001 0.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 1 1 5 1 1 1 1 1 1 1 + overlap 0.007 0.010 0.000 0.001 0.000 0.001 0.000 0.001 0.002 0.004 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 1 1 1 1 1 1 1 1 1 1 + overlap 0.001 0.001 0.000 0.007 0.007 0.004 0.000 0.000 0.000 0.000 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 1 1 1 1 1 1 1 1 1 1 + overlap 0.000 0.002 0.004 0.025 0.000 0.000 0.000 0.007 0.004 0.001 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 1 1 1 1 1 1 1 5 1 1 + overlap 0.000 0.000 0.000 0.000 0.000 0.001 0.001 0.000 0.001 0.000 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 1 1 1 1 1 1 1 1 1 1 + overlap 0.000 0.006 0.007 0.003 0.000 0.000 0.000 0.000 0.000 0.001 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 1 1 1 1 1 1 1 1 1 1 + overlap 0.001 0.027 0.000 0.001 0.001 0.003 0.020 0.006 0.001 0.002 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 1 1 1 1 1 1 1 1 6 1 + overlap 0.000 0.001 0.001 0.003 0.006 0.021 0.001 0.001 0.000 0.002 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 1 1 1 7 1 1 6 1 1 1 + overlap 0.006 0.004 0.002 0.000 0.000 0.000 0.000 0.002 0.001 0.000 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 1 1 1 1 1 6 1 1 1 1 + overlap 0.001 0.000 0.002 0.006 0.001 0.000 0.000 0.003 0.006 0.005 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 1 1 1 1 1 1 1 1 1 1 + overlap 0.001 0.000 0.000 0.012 0.038 0.001 0.002 0.000 0.000 0.001 + + + alpha 131 + beta 1 + overlap 0.001 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0125 (Exact = 0.0000) + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 2.000000 -4.000000 -4.000000 10.000000 + + 1 1 0 0 -0.634880 1.268487 1.268487 -3.171853 + 1 0 1 0 3.890246 -7.776430 -7.776430 19.443106 + 1 0 0 1 0.017215 -0.034193 -0.034193 0.085601 + + 2 2 0 0 -11.731741 -6.368903 -6.368903 1.006065 + 2 1 1 0 -1.259354 2.453857 2.453857 -6.167067 + 2 1 0 1 -0.009602 0.008774 0.008774 -0.027151 + 2 0 2 0 -4.308675 -21.056055 -21.056055 37.803435 + 2 0 1 1 0.031936 -0.067249 -0.067249 0.166434 + 2 0 0 2 -11.969424 -5.985078 -5.985078 0.000733 + + force mos in atomic + + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ra user specified 9 23 4s3p2d + O cc-pvdz 6 14 3s2p1d + C cc-pvdz 6 14 3s2p1d + H cc-pvdz 3 5 2s1p + bqRa user specified 9 23 4s3p2d + bqO cc-pvdz 6 14 3s2p1d + bqC cc-pvdz 6 14 3s2p1d + bqH cc-pvdz 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 9 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 108 + number of shells: 48 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 10.0 434 + C 0.70 49 8.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 433 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -413.05168073 + + Renormalizing density from 52.00 to 54 + + Non-variational initial energy + ------------------------------ + + Total energy = -425.316511 + 1-e energy = -1167.352897 + 2-e energy = 461.091867 + HOMO = 0.250887 + LUMO = 0.556956 + + Time prior to 1st pass: 123.1 + + Grid_pts file = ./bsse_sodft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 35 Max. recs in file = 8496331 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.77 25771646 + Stack Space remaining (MW): 26.12 26117868 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -412.7365376996 -6.94D+02 1.67D-02 1.91D+00 125.5 + 1.67D-02 1.91D+00 + d= 0,ls=0.0,diis 2 -411.4516272904 1.28D+00 1.24D-02 8.59D+00 127.7 + 1.24D-02 8.59D+00 + d= 0,ls=0.0,diis 3 -413.0973974090 -1.65D+00 6.08D-03 5.18D-01 129.9 + 6.08D-03 5.18D-01 + d= 0,ls=0.0,diis 4 -413.1329539279 -3.56D-02 3.24D-03 3.25D-01 132.2 + 3.24D-03 3.25D-01 + d= 0,ls=0.0,diis 5 -413.1883609645 -5.54D-02 1.26D-03 5.35D-02 134.4 + 1.26D-03 5.35D-02 + d= 0,ls=0.0,diis 6 -413.1986778210 -1.03D-02 2.02D-04 3.53D-04 136.6 + 2.02D-04 3.53D-04 + d= 0,ls=0.0,diis 7 -413.1987617987 -8.40D-05 4.68D-05 4.20D-05 138.8 + 4.68D-05 4.20D-05 + d= 0,ls=0.0,diis 8 -413.1987641197 -2.32D-06 3.03D-05 3.52D-05 141.1 + 3.03D-05 3.52D-05 + d= 0,ls=0.0,diis 9 -413.1987712392 -7.12D-06 5.29D-06 1.25D-06 143.3 + 5.29D-06 1.25D-06 + d= 0,ls=0.0,diis 10 -413.1987714553 -2.16D-07 2.09D-06 2.02D-07 145.5 + 2.09D-06 2.02D-07 + + + Total SO-DFT energy = -413.198771493364 + One electron energy = -1151.121434697868 + Coulomb energy = 505.755027916726 + Exchange-Corr. energy = -48.776883117354 + Nuclear repulsion energy = 280.944518405131 + + Numeric. integr. density = 53.999997147297 + + Total iterative time = 24.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.817509D+01 + MO Center= -1.5D+00, -3.4D+00, 2.4D-02, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 29 1.006279 0.000000 3 O s + + Vector 2 Occ=1.000000D+00 E=-1.817509D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 137 1.006279 0.000000 3 O s + + Vector 3 Occ=1.000000D+00 E=-1.815093D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 123 -1.006235 0.000000 2 O s + + Vector 4 Occ=1.000000D+00 E=-1.815093D+01 + MO Center= 1.5D+00, -1.1D+00, 1.2D+00, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 15 1.006235 0.000000 2 O s + + Vector 5 Occ=1.000000D+00 E=-1.814746D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 151 1.006066 0.000000 4 O s + + Vector 6 Occ=1.000000D+00 E=-1.814746D+01 + MO Center= -1.2D+00, -1.2D+00, 1.4D-01, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 43 1.006066 0.000000 4 O s + + Vector 7 Occ=1.000000D+00 E=-1.814450D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 109 -1.006053 0.000000 1 O s + + Vector 8 Occ=1.000000D+00 E=-1.814450D+01 + MO Center= 1.7D+00, -3.4D-01, -8.5D-01, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 -1.006053 0.000000 1 O s + + Vector 9 Occ=1.000000D+00 E=-9.475505D+00 + MO Center= -7.8D-01, -2.4D+00, -7.7D-02, r^2= 2.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 95 -1.008331 0.000000 9 C s + + Vector 10 Occ=1.000000D+00 E=-9.475505D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 203 1.008331 0.000000 9 C s + + Vector 11 Occ=1.000000D+00 E=-9.460518D+00 + MO Center= 1.5D+00, -1.3D+00, 1.8D-02, r^2= 2.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 57 1.008473 0.000000 5 C s + + Vector 12 Occ=1.000000D+00 E=-9.460518D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 165 1.008473 0.000000 5 C s + + Vector 13 Occ=1.000000D+00 E=-9.401649D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 179 -1.010221 0.000000 6 C s 180 -0.027221 0.000000 6 C s + + Vector 14 Occ=1.000000D+00 E=-9.401649D+00 + MO Center= 7.2D-01, -2.5D+00, -4.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 71 1.010221 0.000000 6 C s 72 0.027221 0.000000 6 C s + + Vector 15 Occ=1.000000D+00 E=-5.523420D-01 + MO Center= -1.1D+00, -2.7D+00, 1.1D-02, r^2= 1.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 30 -0.335690 0.000000 3 O s 31 -0.295624 0.000000 3 O s + 96 -0.253682 0.000000 9 C s 44 -0.145778 0.000000 4 O s + 45 -0.138346 0.000000 4 O s 97 -0.137530 0.000000 9 C s + 33 -0.122570 0.000000 3 O py 98 0.102277 0.000000 9 C px + 99 0.088170 0.000000 9 C py 32 -0.080422 0.000000 3 O px + + Vector 16 Occ=1.000000D+00 E=-5.523420D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 138 -0.335690 0.000000 3 O s 139 -0.295624 0.000000 3 O s + 204 -0.253682 0.000000 9 C s 152 -0.145778 0.000000 4 O s + 153 -0.138346 0.000000 4 O s 205 -0.137530 0.000000 9 C s + 141 -0.122570 0.000000 3 O py 206 0.102277 0.000000 9 C px + 207 0.088170 0.000000 9 C py 140 -0.080422 0.000000 3 O px + + Vector 17 Occ=1.000000D+00 E=-5.269574D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 124 -0.295671 0.000000 2 O s 125 -0.266412 0.000000 2 O s + 166 -0.260718 0.000000 5 C s 110 -0.205511 0.000000 1 O s + 111 -0.193781 0.000000 1 O s 167 -0.140045 0.000000 5 C s + 128 0.128960 0.000000 2 O pz 138 0.083633 0.000000 3 O s + 170 -0.077514 0.000000 5 C pz 139 0.072456 0.000000 3 O s + + Vector 18 Occ=1.000000D+00 E=-5.269574D-01 + MO Center= 1.4D+00, -1.1D+00, 3.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 0.295671 0.000000 2 O s 17 0.266412 0.000000 2 O s + 58 0.260718 0.000000 5 C s 2 0.205511 0.000000 1 O s + 3 0.193781 0.000000 1 O s 59 0.140045 0.000000 5 C s + 20 -0.128960 0.000000 2 O pz 30 -0.083633 0.000000 3 O s + 62 0.077514 0.000000 5 C pz 31 -0.072456 0.000000 3 O s + + Vector 19 Occ=1.000000D+00 E=-4.395246D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 152 0.374367 0.000000 4 O s 153 0.358242 0.000000 4 O s + 207 0.260273 0.000000 9 C py 138 -0.201245 0.000000 3 O s + 139 -0.182554 0.000000 3 O s 155 -0.114312 0.000000 4 O py + 204 0.078048 0.000000 9 C s 210 0.063781 0.000000 9 C py + 205 0.053949 0.000000 9 C s 140 -0.048468 0.000000 3 O px + + Vector 20 Occ=1.000000D+00 E=-4.395246D-01 + MO Center= -1.1D+00, -1.8D+00, 7.0D-02, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 44 0.374367 0.000000 4 O s 45 0.358242 0.000000 4 O s + 99 0.260273 0.000000 9 C py 30 -0.201245 0.000000 3 O s + 31 -0.182554 0.000000 3 O s 47 -0.114312 0.000000 4 O py + 96 0.078048 0.000000 9 C s 102 0.063781 0.000000 9 C py + 97 0.053949 0.000000 9 C s 32 -0.048468 0.000000 3 O px + + Vector 21 Occ=1.000000D+00 E=-4.337194D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 110 -0.343250 0.000000 1 O s 111 -0.324554 0.000000 1 O s + 124 0.261196 0.000000 2 O s 170 0.255357 0.000000 5 C pz + 125 0.236520 0.000000 2 O s 169 -0.098109 0.000000 5 C py + 113 0.090189 0.000000 1 O py 128 -0.079663 0.000000 2 O pz + 173 0.066077 0.000000 5 C pz 114 -0.064001 0.000000 1 O pz + + Vector 22 Occ=1.000000D+00 E=-4.337194D-01 + MO Center= 1.6D+00, -8.0D-01, -1.1D-01, r^2= 1.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 0.343250 0.000000 1 O s 3 0.324554 0.000000 1 O s + 16 -0.261196 0.000000 2 O s 62 -0.255357 0.000000 5 C pz + 17 -0.236520 0.000000 2 O s 61 0.098109 0.000000 5 C py + 5 -0.090189 0.000000 1 O py 20 0.079663 0.000000 2 O pz + 65 -0.066077 0.000000 5 C pz 6 0.064001 0.000000 1 O pz + + Vector 23 Occ=1.000000D+00 E=-2.808228D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 180 0.357259 0.000000 6 C s 181 0.170863 0.000000 6 C s + 193 0.164459 0.000000 7 H s 198 0.161674 0.000000 8 H s + 206 0.158225 0.000000 9 C px 169 -0.144250 0.000000 5 C py + 153 -0.090548 0.000000 4 O s 111 -0.087670 0.000000 1 O s + 110 -0.083196 0.000000 1 O s 152 -0.082227 0.000000 4 O s + + Vector 24 Occ=1.000000D+00 E=-2.808228D-01 + MO Center= 6.5D-01, -2.4D+00, -4.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 72 0.357259 0.000000 6 C s 73 0.170863 0.000000 6 C s + 85 0.164459 0.000000 7 H s 90 0.161674 0.000000 8 H s + 98 0.158225 0.000000 9 C px 61 -0.144250 0.000000 5 C py + 45 -0.090548 0.000000 4 O s 3 -0.087670 0.000000 1 O s + 2 -0.083196 0.000000 1 O s 44 -0.082227 0.000000 4 O s + + Vector 25 Occ=1.000000D+00 E=-7.980549D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 182 -0.281841 0.000000 6 C px 204 0.224265 0.000000 9 C s + 166 -0.181900 0.000000 5 C s 139 -0.175868 0.000000 3 O s + 169 0.167776 0.000000 5 C py 206 0.166999 0.000000 9 C px + 167 -0.147207 0.000000 5 C s 140 0.147069 0.000000 3 O px + 138 -0.137422 0.000000 3 O s 111 0.135673 0.000000 1 O s + + Vector 26 Occ=1.000000D+00 E=-7.980549D-02 + MO Center= 2.2D-01, -2.2D+00, -1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 74 0.281841 0.000000 6 C px 96 -0.224265 0.000000 9 C s + 58 0.181900 0.000000 5 C s 31 0.175868 0.000000 3 O s + 61 -0.167776 0.000000 5 C py 98 -0.166999 0.000000 9 C px + 59 0.147207 0.000000 5 C s 32 -0.147069 0.000000 3 O px + 30 0.137422 0.000000 3 O s 3 -0.135673 0.000000 1 O s + + Vector 27 Occ=1.000000D+00 E=-5.145629D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 183 -0.273261 0.000000 6 C py 193 0.202577 0.000000 7 H s + 166 -0.188618 0.000000 5 C s 198 0.174847 0.000000 8 H s + 184 -0.166748 0.000000 6 C pz 153 0.142754 0.000000 4 O s + 204 -0.141372 0.000000 9 C s 168 0.136240 0.000000 5 C px + 125 0.127209 0.000000 2 O s 194 0.118384 0.000000 7 H s + + Vector 28 Occ=1.000000D+00 E=-5.145629D-02 + MO Center= 6.9D-01, -2.1D+00, -2.3D-01, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 75 -0.273261 0.000000 6 C py 85 0.202577 0.000000 7 H s + 58 -0.188618 0.000000 5 C s 90 0.174847 0.000000 8 H s + 76 -0.166748 0.000000 6 C pz 45 0.142754 0.000000 4 O s + 96 -0.141372 0.000000 9 C s 60 0.136240 0.000000 5 C px + 17 0.127209 0.000000 2 O s 86 0.118384 0.000000 7 H s + + Vector 29 Occ=1.000000D+00 E=-2.686502D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 184 0.310591 0.000000 6 C pz 193 0.242702 0.000000 7 H s + 198 -0.241847 0.000000 8 H s 208 0.189099 0.000000 9 C pz + 183 -0.186862 0.000000 6 C py 194 0.159463 0.000000 7 H s + 199 -0.144148 0.000000 8 H s 142 0.119588 0.000000 3 O pz + 211 0.107722 0.000000 9 C pz 111 0.094622 0.000000 1 O s + + Vector 30 Occ=1.000000D+00 E=-2.686502D-02 + MO Center= 4.8D-01, -2.5D+00, -4.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 76 0.310591 0.000000 6 C pz 85 0.242702 0.000000 7 H s + 90 -0.241847 0.000000 8 H s 100 0.189099 0.000000 9 C pz + 75 -0.186862 0.000000 6 C py 86 0.159463 0.000000 7 H s + 91 -0.144148 0.000000 8 H s 34 0.119588 0.000000 3 O pz + 103 0.107722 0.000000 9 C pz 3 0.094622 0.000000 1 O s + + Vector 31 Occ=1.000000D+00 E=-4.280175D-03 + MO Center= -7.8D-01, -2.7D+00, 5.1D-04, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 33 0.376867 0.000000 3 O py 98 -0.279183 0.000000 9 C px + 36 0.256580 0.000000 3 O py 31 -0.228861 0.000000 3 O s + 30 -0.153187 0.000000 3 O s 47 -0.151298 0.000000 4 O py + 96 0.132868 0.000000 9 C s 60 0.131834 0.000000 5 C px + 74 0.129124 0.000000 6 C px 45 -0.128340 0.000000 4 O s + + Vector 32 Occ=1.000000D+00 E=-4.280175D-03 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 141 -0.376867 0.000000 3 O py 206 0.279183 0.000000 9 C px + 144 -0.256580 0.000000 3 O py 139 0.228861 0.000000 3 O s + 138 0.153187 0.000000 3 O s 155 0.151298 0.000000 4 O py + 204 -0.132868 0.000000 9 C s 168 -0.131834 0.000000 5 C px + 182 -0.129124 0.000000 6 C px 153 0.128340 0.000000 4 O s + + Vector 33 Occ=1.000000D+00 E= 1.587760D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 128 0.308402 0.000000 2 O pz 114 -0.235397 0.000000 1 O pz + 169 -0.223877 0.000000 5 C py 125 0.219612 0.000000 2 O s + 131 0.206108 0.000000 2 O pz 111 0.186479 0.000000 1 O s + 117 -0.164666 0.000000 1 O pz 166 -0.137593 0.000000 5 C s + 155 -0.133437 0.000000 4 O py 186 0.132339 0.000000 6 C py + + Vector 34 Occ=1.000000D+00 E= 1.587760D-02 + MO Center= 1.0D+00, -1.2D+00, 2.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 20 -0.308402 0.000000 2 O pz 6 0.235397 0.000000 1 O pz + 61 0.223877 0.000000 5 C py 17 -0.219612 0.000000 2 O s + 23 -0.206108 0.000000 2 O pz 3 -0.186479 0.000000 1 O s + 9 0.164666 0.000000 1 O pz 58 0.137593 0.000000 5 C s + 47 0.133437 0.000000 4 O py 78 -0.132339 0.000000 6 C py + + Vector 35 Occ=1.000000D+00 E= 4.215193D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 207 0.254821 0.000000 9 C py 155 -0.232282 0.000000 4 O py + 140 -0.229079 0.000000 3 O px 170 0.176931 0.000000 5 C pz + 128 -0.169326 0.000000 2 O pz 143 -0.156646 0.000000 3 O px + 153 -0.156063 0.000000 4 O s 158 -0.155497 0.000000 4 O py + 156 -0.154145 0.000000 4 O pz 208 -0.151333 0.000000 9 C pz + + Vector 36 Occ=1.000000D+00 E= 4.215193D-02 + MO Center= -2.6D-01, -1.7D+00, 6.9D-02, r^2= 4.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 99 -0.254821 0.000000 9 C py 47 0.232282 0.000000 4 O py + 32 0.229079 0.000000 3 O px 62 -0.176931 0.000000 5 C pz + 20 0.169326 0.000000 2 O pz 35 0.156646 0.000000 3 O px + 45 0.156063 0.000000 4 O s 50 0.155497 0.000000 4 O py + 48 0.154145 0.000000 4 O pz 100 0.151333 0.000000 9 C pz + + Vector 37 Occ=1.000000D+00 E= 4.661294D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 155 0.256338 0.000000 4 O py 142 -0.239994 0.000000 3 O pz + 207 -0.216396 0.000000 9 C py 208 -0.201862 0.000000 9 C pz + 169 -0.186077 0.000000 5 C py 114 -0.183738 0.000000 1 O pz + 158 0.170611 0.000000 4 O py 145 -0.154578 0.000000 3 O pz + 153 0.146350 0.000000 4 O s 113 0.133395 0.000000 1 O py + + Vector 38 Occ=1.000000D+00 E= 4.661294D-02 + MO Center= -2.9D-01, -1.7D+00, -5.0D-02, r^2= 4.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 47 0.256338 0.000000 4 O py 34 -0.239994 0.000000 3 O pz + 99 -0.216396 0.000000 9 C py 100 -0.201862 0.000000 9 C pz + 61 -0.186077 0.000000 5 C py 6 -0.183738 0.000000 1 O pz + 50 0.170611 0.000000 4 O py 37 -0.154578 0.000000 3 O pz + 45 0.146350 0.000000 4 O s 5 0.133395 0.000000 1 O py + + Vector 39 Occ=1.000000D+00 E= 6.177120D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 128 -0.268852 0.000000 2 O pz 170 0.254774 0.000000 5 C pz + 113 0.231933 0.000000 1 O py 126 -0.190856 0.000000 2 O px + 131 -0.183261 0.000000 2 O pz 198 0.181469 0.000000 8 H s + 168 -0.177949 0.000000 5 C px 116 0.159051 0.000000 1 O py + 184 -0.158721 0.000000 6 C pz 142 0.157754 0.000000 3 O pz + + Vector 40 Occ=1.000000D+00 E= 6.177120D-02 + MO Center= 1.0D+00, -1.4D+00, 6.7D-02, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 20 -0.268852 0.000000 2 O pz 62 0.254774 0.000000 5 C pz + 5 0.231933 0.000000 1 O py 18 -0.190856 0.000000 2 O px + 23 -0.183261 0.000000 2 O pz 90 0.181469 0.000000 8 H s + 60 -0.177949 0.000000 5 C px 8 0.159051 0.000000 1 O py + 76 -0.158721 0.000000 6 C pz 34 0.157754 0.000000 3 O pz + + Vector 41 Occ=1.000000D+00 E= 7.298696D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 168 -0.234495 0.000000 5 C px 112 -0.218045 0.000000 1 O px + 126 -0.214147 0.000000 2 O px 193 0.185559 0.000000 7 H s + 142 -0.166086 0.000000 3 O pz 171 -0.163313 0.000000 5 C px + 206 -0.146847 0.000000 9 C px 169 0.144084 0.000000 5 C py + 115 -0.138640 0.000000 1 O px 194 0.136190 0.000000 7 H s + + Vector 42 Occ=1.000000D+00 E= 7.298696D-02 + MO Center= 7.8D-01, -1.7D+00, 2.8D-02, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 60 -0.234495 0.000000 5 C px 4 -0.218045 0.000000 1 O px + 18 -0.214147 0.000000 2 O px 85 0.185559 0.000000 7 H s + 34 -0.166086 0.000000 3 O pz 63 -0.163313 0.000000 5 C px + 98 -0.146847 0.000000 9 C px 61 0.144084 0.000000 5 C py + 7 -0.138640 0.000000 1 O px 86 0.136190 0.000000 7 H s + + Vector 43 Occ=1.000000D+00 E= 1.739107D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 156 0.401378 0.000000 4 O pz 142 -0.346860 0.000000 3 O pz + 159 0.308351 0.000000 4 O pz 145 -0.282147 0.000000 3 O pz + 126 -0.192387 0.000000 2 O px 112 0.189151 0.000000 1 O px + 181 -0.175586 0.000000 6 C s 129 -0.156917 0.000000 2 O px + 115 0.155175 0.000000 1 O px 154 0.128110 0.000000 4 O px + + Vector 44 Occ=1.000000D+00 E= 1.739107D-01 + MO Center= -6.3D-01, -1.7D+00, 7.5D-02, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 48 0.401378 0.000000 4 O pz 34 -0.346860 0.000000 3 O pz + 51 0.308351 0.000000 4 O pz 37 -0.282147 0.000000 3 O pz + 18 -0.192387 0.000000 2 O px 4 0.189151 0.000000 1 O px + 73 -0.175586 0.000000 6 C s 21 -0.156917 0.000000 2 O px + 7 0.155175 0.000000 1 O px 46 0.128110 0.000000 4 O px + + Vector 45 Occ=1.000000D+00 E= 1.773852D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 0.558844 0.000000 6 C s 140 -0.389432 0.000000 3 O px + 143 -0.285296 0.000000 3 O px 141 0.223244 0.000000 3 O py + 194 -0.178471 0.000000 7 H s 155 0.164472 0.000000 4 O py + 182 -0.155433 0.000000 6 C px 112 0.155404 0.000000 1 O px + 144 0.151831 0.000000 3 O py 156 0.143877 0.000000 4 O pz + + Vector 46 Occ=1.000000D+00 E= 1.773852D-01 + MO Center= -5.3D-01, -2.3D+00, -4.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 0.558844 0.000000 6 C s 32 -0.389432 0.000000 3 O px + 35 -0.285296 0.000000 3 O px 33 0.223244 0.000000 3 O py + 86 -0.178471 0.000000 7 H s 47 0.164472 0.000000 4 O py + 74 -0.155433 0.000000 6 C px 4 0.155404 0.000000 1 O px + 36 0.151831 0.000000 3 O py 48 0.143877 0.000000 4 O pz + + Vector 47 Occ=1.000000D+00 E= 1.913851D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 112 -0.391751 0.000000 1 O px 126 0.370188 0.000000 2 O px + 115 -0.306275 0.000000 1 O px 129 0.287679 0.000000 2 O px + 156 0.241463 0.000000 4 O pz 159 0.170426 0.000000 4 O pz + 142 -0.155891 0.000000 3 O pz 127 -0.131476 0.000000 2 O py + 145 -0.126409 0.000000 3 O pz 113 0.123776 0.000000 1 O py + + Vector 48 Occ=1.000000D+00 E= 1.913851D-01 + MO Center= 1.0D+00, -9.4D-01, 1.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 -0.391751 0.000000 1 O px 18 0.370188 0.000000 2 O px + 7 -0.306275 0.000000 1 O px 21 0.287679 0.000000 2 O px + 48 0.241463 0.000000 4 O pz 51 0.170426 0.000000 4 O pz + 34 -0.155891 0.000000 3 O pz 19 -0.131476 0.000000 2 O py + 37 -0.126409 0.000000 3 O pz 5 0.123776 0.000000 1 O py + + Vector 49 Occ=1.000000D+00 E= 1.991781D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 127 -0.383981 0.000000 2 O py 185 -0.306299 0.000000 6 C px + 130 -0.273369 0.000000 2 O py 113 -0.258024 0.000000 1 O py + 154 -0.247053 0.000000 4 O px 182 -0.221403 0.000000 6 C px + 116 -0.206699 0.000000 1 O py 172 -0.178122 0.000000 5 C py + 157 -0.176878 0.000000 4 O px 140 -0.152353 0.000000 3 O px + + Vector 50 Occ=1.000000D+00 E= 1.991781D-01 + MO Center= 7.9D-01, -1.3D+00, 2.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 19 -0.383981 0.000000 2 O py 77 -0.306299 0.000000 6 C px + 22 -0.273369 0.000000 2 O py 5 -0.258024 0.000000 1 O py + 46 -0.247053 0.000000 4 O px 74 -0.221403 0.000000 6 C px + 8 -0.206699 0.000000 1 O py 64 -0.178122 0.000000 5 C py + 49 -0.176878 0.000000 4 O px 32 -0.152353 0.000000 3 O px + + Vector 51 Occ=1.000000D+00 E= 2.167867D-01 + MO Center= -8.3D-01, -1.6D+00, 1.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 46 0.467912 0.000000 4 O px 49 0.338341 0.000000 4 O px + 73 -0.312016 0.000000 6 C s 47 0.248327 0.000000 4 O py + 33 0.229480 0.000000 3 O py 36 0.190060 0.000000 3 O py + 50 0.182481 0.000000 4 O py 19 -0.173784 0.000000 2 O py + 101 0.152396 0.000000 9 C px 32 -0.150544 0.000000 3 O px + + Vector 52 Occ=1.000000D+00 E= 2.167867D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 154 -0.467912 0.000000 4 O px 157 -0.338341 0.000000 4 O px + 181 0.312016 0.000000 6 C s 155 -0.248327 0.000000 4 O py + 141 -0.229480 0.000000 3 O py 144 -0.190060 0.000000 3 O py + 158 -0.182481 0.000000 4 O py 127 0.173784 0.000000 2 O py + 209 -0.152396 0.000000 9 C px 140 0.150544 0.000000 3 O px + + Vector 53 Occ=1.000000D+00 E= 2.215845D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 114 0.430335 0.000000 1 O pz 117 0.332222 0.000000 1 O pz + 127 -0.310317 0.000000 2 O py 113 0.264681 0.000000 1 O py + 130 -0.233988 0.000000 2 O py 116 0.195255 0.000000 1 O py + 128 0.171933 0.000000 2 O pz 173 0.154736 0.000000 5 C pz + 131 0.143872 0.000000 2 O pz 126 -0.111882 0.000000 2 O px + + Vector 54 Occ=1.000000D+00 E= 2.215845D-01 + MO Center= 1.5D+00, -7.6D-01, -1.8D-01, r^2= 2.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 6 -0.430335 0.000000 1 O pz 9 -0.332222 0.000000 1 O pz + 19 0.310317 0.000000 2 O py 5 -0.264681 0.000000 1 O py + 22 0.233988 0.000000 2 O py 8 -0.195255 0.000000 1 O py + 20 -0.171933 0.000000 2 O pz 65 -0.154736 0.000000 5 C pz + 23 -0.143872 0.000000 2 O pz 18 0.111882 0.000000 2 O px + + Vector 55 Occ=0.000000D+00 E= 3.855597D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 199 -1.453527 0.000000 8 H s 181 1.027423 0.000000 6 C s + 187 -0.642285 0.000000 6 C pz 194 -0.588189 0.000000 7 H s + 186 -0.368163 0.000000 6 C py 208 -0.308309 0.000000 9 C pz + 211 -0.244674 0.000000 9 C pz 167 0.244586 0.000000 5 C s + 145 0.206417 0.000000 3 O pz 142 0.197333 0.000000 3 O pz + + Vector 56 Occ=0.000000D+00 E= 3.855597D-01 + MO Center= 4.0D-01, -2.5D+00, -8.7D-01, r^2= 4.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 91 1.453527 0.000000 8 H s 73 -1.027423 0.000000 6 C s + 79 0.642285 0.000000 6 C pz 86 0.588189 0.000000 7 H s + 78 0.368163 0.000000 6 C py 100 0.308309 0.000000 9 C pz + 103 0.244674 0.000000 9 C pz 59 -0.244586 0.000000 5 C s + 37 -0.206417 0.000000 3 O pz 34 -0.197333 0.000000 3 O pz + + Vector 57 Occ=0.000000D+00 E= 3.895967D-01 + MO Center= 5.0D-01, -3.0D+00, -2.9D-02, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 86 1.699951 0.000000 7 H s 73 -0.848678 0.000000 6 C s + 78 0.721975 0.000000 6 C py 77 -0.371102 0.000000 6 C px + 79 -0.361103 0.000000 6 C pz 100 -0.314479 0.000000 9 C pz + 48 0.224571 0.000000 4 O pz 51 0.217985 0.000000 4 O pz + 75 0.214121 0.000000 6 C py 103 -0.213669 0.000000 9 C pz + + Vector 58 Occ=0.000000D+00 E= 3.895967D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 194 -1.699951 0.000000 7 H s 181 0.848678 0.000000 6 C s + 186 -0.721975 0.000000 6 C py 185 0.371102 0.000000 6 C px + 187 0.361103 0.000000 6 C pz 208 0.314479 0.000000 9 C pz + 156 -0.224571 0.000000 4 O pz 159 -0.217985 0.000000 4 O pz + 183 -0.214121 0.000000 6 C py 211 0.213669 0.000000 9 C pz + + Vector 59 Occ=0.000000D+00 E= 4.000804D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 0.981157 0.000000 6 C s 199 -0.715595 0.000000 8 H s + 205 -0.654597 0.000000 9 C s 171 -0.427416 0.000000 5 C px + 168 -0.413718 0.000000 5 C px 167 -0.345229 0.000000 5 C s + 129 0.288712 0.000000 2 O px 115 0.276127 0.000000 1 O px + 112 0.266530 0.000000 1 O px 126 0.265083 0.000000 2 O px + + Vector 60 Occ=0.000000D+00 E= 4.000804D-01 + MO Center= 1.3D+00, -1.5D+00, -2.5D-01, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 0.981157 0.000000 6 C s 91 -0.715595 0.000000 8 H s + 97 -0.654597 0.000000 9 C s 63 -0.427416 0.000000 5 C px + 60 -0.413718 0.000000 5 C px 59 -0.345229 0.000000 5 C s + 21 0.288712 0.000000 2 O px 7 0.276127 0.000000 1 O px + 4 0.266530 0.000000 1 O px 18 0.265083 0.000000 2 O px + + Vector 61 Occ=0.000000D+00 E= 4.451698D-01 + MO Center= 3.7D-01, -2.7D+00, -6.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 91 -1.490237 0.000000 8 H s 86 1.339096 0.000000 7 H s + 79 -0.997506 0.000000 6 C pz 78 0.649204 0.000000 6 C py + 103 0.436204 0.000000 9 C pz 76 -0.308999 0.000000 6 C pz + 100 0.286388 0.000000 9 C pz 37 -0.242836 0.000000 3 O pz + 101 0.241013 0.000000 9 C px 63 0.216170 0.000000 5 C px + + Vector 62 Occ=0.000000D+00 E= 4.451698D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 199 -1.490237 0.000000 8 H s 194 1.339096 0.000000 7 H s + 187 -0.997506 0.000000 6 C pz 186 0.649204 0.000000 6 C py + 211 0.436204 0.000000 9 C pz 184 -0.308999 0.000000 6 C pz + 208 0.286388 0.000000 9 C pz 145 -0.242836 0.000000 3 O pz + 209 0.241013 0.000000 9 C px 171 0.216170 0.000000 5 C px + + Vector 63 Occ=0.000000D+00 E= 5.573949D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 -2.153351 0.000000 5 C s 185 1.743618 0.000000 6 C px + 205 1.550859 0.000000 9 C s 186 0.905234 0.000000 6 C py + 209 0.795200 0.000000 9 C px 172 0.754342 0.000000 5 C py + 153 -0.348541 0.000000 4 O s 211 -0.329419 0.000000 9 C pz + 181 0.326247 0.000000 6 C s 171 0.320226 0.000000 5 C px + + Vector 64 Occ=0.000000D+00 E= 5.573949D-01 + MO Center= 5.9D-01, -2.5D+00, -4.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 2.153351 0.000000 5 C s 77 -1.743618 0.000000 6 C px + 97 -1.550859 0.000000 9 C s 78 -0.905234 0.000000 6 C py + 101 -0.795200 0.000000 9 C px 64 -0.754342 0.000000 5 C py + 45 0.348541 0.000000 4 O s 103 0.329419 0.000000 9 C pz + 73 -0.326247 0.000000 6 C s 63 -0.320226 0.000000 5 C px + + Vector 65 Occ=0.000000D+00 E= 6.025876D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 205 2.394609 0.000000 9 C s 167 1.460023 0.000000 5 C s + 181 -1.254146 0.000000 6 C s 186 -1.061298 0.000000 6 C py + 139 -0.991554 0.000000 3 O s 171 -0.751874 0.000000 5 C px + 187 -0.734963 0.000000 6 C pz 153 -0.667972 0.000000 4 O s + 172 -0.486581 0.000000 5 C py 144 -0.442443 0.000000 3 O py + + Vector 66 Occ=0.000000D+00 E= 6.025876D-01 + MO Center= -1.7D-01, -2.3D+00, -1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 97 -2.394609 0.000000 9 C s 59 -1.460023 0.000000 5 C s + 73 1.254146 0.000000 6 C s 78 1.061298 0.000000 6 C py + 31 0.991554 0.000000 3 O s 63 0.751874 0.000000 5 C px + 79 0.734963 0.000000 6 C pz 45 0.667972 0.000000 4 O s + 64 0.486581 0.000000 5 C py 36 0.442443 0.000000 3 O py + + Vector 67 Occ=0.000000D+00 E= 6.308235D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 1.871757 0.000000 6 C s 209 -1.756552 0.000000 9 C px + 167 -1.427058 0.000000 5 C s 186 1.175871 0.000000 6 C py + 139 -1.108955 0.000000 3 O s 185 -0.953156 0.000000 6 C px + 173 0.712400 0.000000 5 C pz 111 0.701209 0.000000 1 O s + 210 -0.652746 0.000000 9 C py 187 0.464037 0.000000 6 C pz + + Vector 68 Occ=0.000000D+00 E= 6.308235D-01 + MO Center= 3.2D-02, -2.3D+00, -2.5D-01, r^2= 4.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -1.871757 0.000000 6 C s 101 1.756552 0.000000 9 C px + 59 1.427058 0.000000 5 C s 78 -1.175871 0.000000 6 C py + 31 1.108955 0.000000 3 O s 77 0.953156 0.000000 6 C px + 65 -0.712400 0.000000 5 C pz 3 -0.701209 0.000000 1 O s + 102 0.652746 0.000000 9 C py 79 -0.464037 0.000000 6 C pz + + Vector 69 Occ=0.000000D+00 E= 6.410005D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 -1.602233 0.000000 6 C s 172 -1.462411 0.000000 5 C py + 111 1.019175 0.000000 1 O s 167 -0.865785 0.000000 5 C s + 171 -0.852720 0.000000 5 C px 125 0.763814 0.000000 2 O s + 210 -0.738926 0.000000 9 C py 153 0.689380 0.000000 4 O s + 209 0.609364 0.000000 9 C px 117 0.541131 0.000000 1 O pz + + Vector 70 Occ=0.000000D+00 E= 6.410005D-01 + MO Center= 1.2D+00, -1.1D+00, 3.3D-02, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -1.602233 0.000000 6 C s 64 -1.462411 0.000000 5 C py + 3 1.019175 0.000000 1 O s 59 -0.865785 0.000000 5 C s + 63 -0.852720 0.000000 5 C px 17 0.763814 0.000000 2 O s + 102 -0.738926 0.000000 9 C py 45 0.689380 0.000000 4 O s + 101 0.609364 0.000000 9 C px 9 0.541131 0.000000 1 O pz + + Vector 71 Occ=0.000000D+00 E= 6.760665D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 173 2.155706 0.000000 5 C pz 125 -1.511854 0.000000 2 O s + 111 1.002722 0.000000 1 O s 187 -0.947339 0.000000 6 C pz + 209 0.772190 0.000000 9 C px 185 0.584127 0.000000 6 C px + 167 0.563232 0.000000 5 C s 172 -0.524403 0.000000 5 C py + 199 -0.518591 0.000000 8 H s 131 0.501393 0.000000 2 O pz + + Vector 72 Occ=0.000000D+00 E= 6.760665D-01 + MO Center= 1.2D+00, -1.7D+00, 8.9D-03, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 65 2.155706 0.000000 5 C pz 17 -1.511854 0.000000 2 O s + 3 1.002722 0.000000 1 O s 79 -0.947339 0.000000 6 C pz + 101 0.772190 0.000000 9 C px 77 0.584127 0.000000 6 C px + 59 0.563232 0.000000 5 C s 64 -0.524403 0.000000 5 C py + 91 -0.518591 0.000000 8 H s 23 0.501393 0.000000 2 O pz + + Vector 73 Occ=0.000000D+00 E= 7.218872D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 210 2.236532 0.000000 9 C py 186 -1.520679 0.000000 6 C py + 172 -1.279904 0.000000 5 C py 153 -1.275429 0.000000 4 O s + 139 1.172614 0.000000 3 O s 181 -0.787398 0.000000 6 C s + 167 0.760950 0.000000 5 C s 185 -0.752559 0.000000 6 C px + 171 -0.572010 0.000000 5 C px 111 0.500217 0.000000 1 O s + + Vector 74 Occ=0.000000D+00 E= 7.218872D-01 + MO Center= -3.8D-02, -2.1D+00, -6.1D-02, r^2= 4.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 102 -2.236532 0.000000 9 C py 78 1.520679 0.000000 6 C py + 64 1.279904 0.000000 5 C py 45 1.275429 0.000000 4 O s + 31 -1.172614 0.000000 3 O s 73 0.787398 0.000000 6 C s + 59 -0.760950 0.000000 5 C s 77 0.752559 0.000000 6 C px + 63 0.572010 0.000000 5 C px 3 -0.500217 0.000000 1 O s + + Vector 75 Occ=0.000000D+00 E= 8.252221D-01 + MO Center= -3.2D-01, -2.3D+00, -2.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 103 1.063103 0.000000 9 C pz 97 0.711592 0.000000 9 C s + 100 -0.696365 0.000000 9 C pz 65 -0.680347 0.000000 5 C pz + 78 -0.605886 0.000000 6 C py 17 0.489198 0.000000 2 O s + 79 -0.448447 0.000000 6 C pz 77 0.444707 0.000000 6 C px + 101 0.429121 0.000000 9 C px 98 -0.428812 0.000000 9 C px + + Vector 76 Occ=0.000000D+00 E= 8.252221D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 211 -1.063103 0.000000 9 C pz 205 -0.711592 0.000000 9 C s + 208 0.696365 0.000000 9 C pz 173 0.680347 0.000000 5 C pz + 186 0.605886 0.000000 6 C py 125 -0.489198 0.000000 2 O s + 187 0.448447 0.000000 6 C pz 185 -0.444707 0.000000 6 C px + 209 -0.429121 0.000000 9 C px 206 0.428812 0.000000 9 C px + + Vector 77 Occ=0.000000D+00 E= 8.418497D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 -1.105356 0.000000 5 C s 205 1.072434 0.000000 9 C s + 185 0.936009 0.000000 6 C px 171 0.732210 0.000000 5 C px + 186 0.713346 0.000000 6 C py 209 0.683695 0.000000 9 C px + 168 -0.562061 0.000000 5 C px 211 -0.524500 0.000000 9 C pz + 206 -0.439952 0.000000 9 C px 182 -0.433114 0.000000 6 C px + + Vector 78 Occ=0.000000D+00 E= 8.418497D-01 + MO Center= 5.6D-01, -2.0D+00, -1.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 1.105356 0.000000 5 C s 97 -1.072434 0.000000 9 C s + 77 -0.936009 0.000000 6 C px 63 -0.732210 0.000000 5 C px + 78 -0.713346 0.000000 6 C py 101 -0.683695 0.000000 9 C px + 60 0.562061 0.000000 5 C px 103 0.524500 0.000000 9 C pz + 98 0.439952 0.000000 9 C px 74 0.433114 0.000000 6 C px + + Vector 79 Occ=0.000000D+00 E= 8.581932D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 205 0.981131 0.000000 9 C s 209 -0.732175 0.000000 9 C px + 185 0.689297 0.000000 6 C px 167 0.679704 0.000000 5 C s + 186 -0.651931 0.000000 6 C py 139 -0.598035 0.000000 3 O s + 187 -0.558542 0.000000 6 C pz 180 0.442082 0.000000 6 C s + 193 -0.420364 0.000000 7 H s 182 -0.377589 0.000000 6 C px + + Vector 80 Occ=0.000000D+00 E= 8.581932D-01 + MO Center= 3.1D-01, -2.4D+00, -3.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 97 -0.981131 0.000000 9 C s 101 0.732175 0.000000 9 C px + 77 -0.689297 0.000000 6 C px 59 -0.679704 0.000000 5 C s + 78 0.651931 0.000000 6 C py 31 0.598035 0.000000 3 O s + 79 0.558542 0.000000 6 C pz 72 -0.442082 0.000000 6 C s + 85 0.420364 0.000000 7 H s 74 0.377589 0.000000 6 C px + + Vector 81 Occ=0.000000D+00 E= 8.618241D-01 + MO Center= -3.2D-01, -1.9D+00, -3.4D-02, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -1.508950 0.000000 6 C s 101 1.285018 0.000000 9 C px + 102 -1.082379 0.000000 9 C py 59 0.962595 0.000000 5 C s + 45 0.791547 0.000000 4 O s 103 -0.599879 0.000000 9 C pz + 78 -0.563662 0.000000 6 C py 97 0.482062 0.000000 9 C s + 79 -0.459291 0.000000 6 C pz 61 0.435164 0.000000 5 C py + + Vector 82 Occ=0.000000D+00 E= 8.618241D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 1.508950 0.000000 6 C s 209 -1.285018 0.000000 9 C px + 210 1.082379 0.000000 9 C py 167 -0.962595 0.000000 5 C s + 153 -0.791547 0.000000 4 O s 211 0.599879 0.000000 9 C pz + 186 0.563662 0.000000 6 C py 205 -0.482062 0.000000 9 C s + 187 0.459291 0.000000 6 C pz 169 -0.435164 0.000000 5 C py + + Vector 83 Occ=0.000000D+00 E= 8.828058D-01 + MO Center= 1.3D+00, -1.1D+00, 2.6D-02, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 64 1.825474 0.000000 5 C py 73 0.981410 0.000000 6 C s + 61 -0.681391 0.000000 5 C py 77 0.613076 0.000000 6 C px + 65 0.505827 0.000000 5 C pz 3 -0.489635 0.000000 1 O s + 101 0.458479 0.000000 9 C px 17 -0.404668 0.000000 2 O s + 59 -0.401465 0.000000 5 C s 63 0.342872 0.000000 5 C px + + Vector 84 Occ=0.000000D+00 E= 8.828058D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 172 -1.825474 0.000000 5 C py 181 -0.981410 0.000000 6 C s + 169 0.681391 0.000000 5 C py 185 -0.613076 0.000000 6 C px + 173 -0.505827 0.000000 5 C pz 111 0.489635 0.000000 1 O s + 209 -0.458479 0.000000 9 C px 125 0.404668 0.000000 2 O s + 167 0.401465 0.000000 5 C s 171 -0.342872 0.000000 5 C px + + Vector 85 Occ=0.000000D+00 E= 9.143410D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 185 -1.518499 0.000000 6 C px 205 -1.318381 0.000000 9 C s + 171 0.976718 0.000000 5 C px 211 0.806317 0.000000 9 C pz + 172 -0.787439 0.000000 5 C py 199 0.766455 0.000000 8 H s + 167 0.578041 0.000000 5 C s 209 -0.488721 0.000000 9 C px + 168 -0.476357 0.000000 5 C px 210 0.466283 0.000000 9 C py + + Vector 86 Occ=0.000000D+00 E= 9.143410D-01 + MO Center= 8.9D-01, -1.9D+00, -2.4D-01, r^2= 4.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 77 -1.518499 0.000000 6 C px 97 -1.318381 0.000000 9 C s + 63 0.976718 0.000000 5 C px 103 0.806317 0.000000 9 C pz + 64 -0.787439 0.000000 5 C py 91 0.766455 0.000000 8 H s + 59 0.578041 0.000000 5 C s 101 -0.488721 0.000000 9 C px + 60 -0.476357 0.000000 5 C px 102 0.466283 0.000000 9 C py + + Vector 87 Occ=0.000000D+00 E= 9.296509D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 185 1.668274 0.000000 6 C px 173 1.355026 0.000000 5 C pz + 205 1.305456 0.000000 9 C s 199 1.044241 0.000000 8 H s + 194 -1.026646 0.000000 7 H s 167 -0.895378 0.000000 5 C s + 210 -0.810551 0.000000 9 C py 111 0.653035 0.000000 1 O s + 125 -0.618010 0.000000 2 O s 171 -0.569320 0.000000 5 C px + + Vector 88 Occ=0.000000D+00 E= 9.296509D-01 + MO Center= 9.4D-01, -2.3D+00, -3.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 77 1.668274 0.000000 6 C px 65 1.355026 0.000000 5 C pz + 97 1.305456 0.000000 9 C s 91 1.044241 0.000000 8 H s + 86 -1.026646 0.000000 7 H s 59 -0.895378 0.000000 5 C s + 102 -0.810551 0.000000 9 C py 3 0.653035 0.000000 1 O s + 17 -0.618010 0.000000 2 O s 63 -0.569320 0.000000 5 C px + + Vector 89 Occ=0.000000D+00 E= 9.545288D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 1.301887 0.000000 6 C s 194 -1.158120 0.000000 7 H s + 210 -0.748555 0.000000 9 C py 193 0.615758 0.000000 7 H s + 139 -0.580729 0.000000 3 O s 199 -0.517180 0.000000 8 H s + 209 -0.503904 0.000000 9 C px 180 -0.493103 0.000000 6 C s + 186 -0.439481 0.000000 6 C py 185 0.404155 0.000000 6 C px + + Vector 90 Occ=0.000000D+00 E= 9.545288D-01 + MO Center= 7.6D-01, -2.6D+00, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 1.301887 0.000000 6 C s 86 -1.158120 0.000000 7 H s + 102 -0.748555 0.000000 9 C py 85 0.615758 0.000000 7 H s + 31 -0.580729 0.000000 3 O s 91 -0.517180 0.000000 8 H s + 101 -0.503904 0.000000 9 C px 72 -0.493103 0.000000 6 C s + 78 -0.439481 0.000000 6 C py 77 0.404155 0.000000 6 C px + + Vector 91 Occ=0.000000D+00 E= 9.629685D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 1.120702 0.000000 6 C s 173 1.066804 0.000000 5 C pz + 199 -0.923796 0.000000 8 H s 187 -0.918540 0.000000 6 C pz + 170 -0.814595 0.000000 5 C pz 184 0.495423 0.000000 6 C pz + 167 -0.463858 0.000000 5 C s 210 0.363125 0.000000 9 C py + 125 -0.333619 0.000000 2 O s 198 0.306497 0.000000 8 H s + + Vector 92 Occ=0.000000D+00 E= 9.629685D-01 + MO Center= 1.1D+00, -1.7D+00, -3.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 1.120702 0.000000 6 C s 65 1.066804 0.000000 5 C pz + 91 -0.923796 0.000000 8 H s 79 -0.918540 0.000000 6 C pz + 62 -0.814595 0.000000 5 C pz 76 0.495423 0.000000 6 C pz + 59 -0.463858 0.000000 5 C s 102 0.363125 0.000000 9 C py + 17 -0.333619 0.000000 2 O s 90 0.306497 0.000000 8 H s + + Vector 93 Occ=0.000000D+00 E= 9.774416D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 210 1.380864 0.000000 9 C py 186 -1.156367 0.000000 6 C py + 207 -0.794223 0.000000 9 C py 209 0.790041 0.000000 9 C px + 167 0.706572 0.000000 5 C s 139 0.572868 0.000000 3 O s + 181 -0.562304 0.000000 6 C s 153 -0.555469 0.000000 4 O s + 173 -0.488111 0.000000 5 C pz 172 -0.470113 0.000000 5 C py + + Vector 94 Occ=0.000000D+00 E= 9.774416D-01 + MO Center= -3.8D-01, -2.4D+00, -1.3D-01, r^2= 2.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 102 1.380864 0.000000 9 C py 78 -1.156367 0.000000 6 C py + 99 -0.794223 0.000000 9 C py 101 0.790041 0.000000 9 C px + 59 0.706572 0.000000 5 C s 31 0.572868 0.000000 3 O s + 73 -0.562304 0.000000 6 C s 45 -0.555469 0.000000 4 O s + 65 -0.488111 0.000000 5 C pz 64 -0.470113 0.000000 5 C py + + Vector 95 Occ=0.000000D+00 E= 1.019685D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 187 -2.204901 0.000000 6 C pz 186 1.928094 0.000000 6 C py + 173 1.282745 0.000000 5 C pz 194 1.118066 0.000000 7 H s + 210 -1.107548 0.000000 9 C py 199 -0.749606 0.000000 8 H s + 111 0.690026 0.000000 1 O s 167 -0.632784 0.000000 5 C s + 211 0.631017 0.000000 9 C pz 139 -0.583361 0.000000 3 O s + + Vector 96 Occ=0.000000D+00 E= 1.019685D+00 + MO Center= 3.9D-01, -2.2D+00, -2.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 79 2.204901 0.000000 6 C pz 78 -1.928094 0.000000 6 C py + 65 -1.282745 0.000000 5 C pz 86 -1.118066 0.000000 7 H s + 102 1.107548 0.000000 9 C py 91 0.749606 0.000000 8 H s + 3 -0.690026 0.000000 1 O s 59 0.632784 0.000000 5 C s + 103 -0.631017 0.000000 9 C pz 31 0.583361 0.000000 3 O s + + Vector 97 Occ=0.000000D+00 E= 1.043133D+00 + MO Center= 2.9D-01, -2.1D+00, -2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 97 -2.426488 0.000000 9 C s 59 -2.095401 0.000000 5 C s + 73 1.227675 0.000000 6 C s 58 1.000204 0.000000 5 C s + 101 -0.961917 0.000000 9 C px 96 0.905935 0.000000 9 C s + 91 0.905177 0.000000 8 H s 79 0.899366 0.000000 6 C pz + 78 0.776087 0.000000 6 C py 64 0.676804 0.000000 5 C py + + Vector 98 Occ=0.000000D+00 E= 1.043133D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 205 2.426488 0.000000 9 C s 167 2.095401 0.000000 5 C s + 181 -1.227675 0.000000 6 C s 166 -1.000204 0.000000 5 C s + 209 0.961917 0.000000 9 C px 204 -0.905935 0.000000 9 C s + 199 -0.905177 0.000000 8 H s 187 -0.899366 0.000000 6 C pz + 186 -0.776087 0.000000 6 C py 172 -0.676804 0.000000 5 C py + + Vector 99 Occ=0.000000D+00 E= 1.164264D+00 + MO Center= 3.1D-01, -2.1D+00, 3.8D-01, r^2= 5.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 -1.505631 0.000000 5 C s 23 -0.969147 0.000000 2 O pz + 97 0.834869 0.000000 9 C s 17 0.703211 0.000000 2 O s + 36 -0.695989 0.000000 3 O py 35 -0.581394 0.000000 3 O px + 31 -0.493391 0.000000 3 O s 64 0.465026 0.000000 5 C py + 78 0.450981 0.000000 6 C py 62 -0.388184 0.000000 5 C pz + + Vector 100 Occ=0.000000D+00 E= 1.164264D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 1.505631 0.000000 5 C s 131 0.969147 0.000000 2 O pz + 205 -0.834869 0.000000 9 C s 125 -0.703211 0.000000 2 O s + 144 0.695989 0.000000 3 O py 143 0.581394 0.000000 3 O px + 139 0.493391 0.000000 3 O s 172 -0.465026 0.000000 5 C py + 186 -0.450981 0.000000 6 C py 170 0.388184 0.000000 5 C pz + + Vector 101 Occ=0.000000D+00 E= 1.191243D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 -3.372579 0.000000 5 C s 205 2.251419 0.000000 9 C s + 185 1.603839 0.000000 6 C px 204 -1.085914 0.000000 9 C s + 209 0.990785 0.000000 9 C px 172 0.934528 0.000000 5 C py + 186 0.907451 0.000000 6 C py 181 0.868212 0.000000 6 C s + 116 -0.689525 0.000000 1 O py 131 -0.649695 0.000000 2 O pz + + Vector 102 Occ=0.000000D+00 E= 1.191243D+00 + MO Center= 5.4D-01, -1.7D+00, -1.6D-01, r^2= 5.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 -3.372579 0.000000 5 C s 97 2.251419 0.000000 9 C s + 77 1.603839 0.000000 6 C px 96 -1.085914 0.000000 9 C s + 101 0.990785 0.000000 9 C px 64 0.934528 0.000000 5 C py + 78 0.907451 0.000000 6 C py 73 0.868212 0.000000 6 C s + 8 -0.689525 0.000000 1 O py 23 -0.649695 0.000000 2 O pz + + Vector 103 Occ=0.000000D+00 E= 1.210096D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 116 -0.706890 0.000000 1 O py 205 -0.564869 0.000000 9 C s + 117 0.527956 0.000000 1 O pz 187 0.471370 0.000000 6 C pz + 144 -0.432881 0.000000 3 O py 185 -0.402523 0.000000 6 C px + 209 -0.391322 0.000000 9 C px 111 0.388467 0.000000 1 O s + 204 0.355803 0.000000 9 C s 113 0.345974 0.000000 1 O py + + Vector 104 Occ=0.000000D+00 E= 1.210096D+00 + MO Center= 6.0D-01, -1.7D+00, -5.0D-01, r^2= 4.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 8 -0.706890 0.000000 1 O py 97 -0.564869 0.000000 9 C s + 9 0.527956 0.000000 1 O pz 79 0.471370 0.000000 6 C pz + 36 -0.432881 0.000000 3 O py 77 -0.402523 0.000000 6 C px + 101 -0.391322 0.000000 9 C px 3 0.388467 0.000000 1 O s + 96 0.355803 0.000000 9 C s 5 0.345974 0.000000 1 O py + + Vector 105 Occ=0.000000D+00 E= 1.215384D+00 + MO Center= -1.0D+00, -1.5D+00, 2.2D-01, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 97 2.364945 0.000000 9 C s 50 1.106915 0.000000 4 O py + 73 -1.051666 0.000000 6 C s 45 -0.819893 0.000000 4 O s + 101 0.809225 0.000000 9 C px 77 0.758117 0.000000 6 C px + 49 -0.689022 0.000000 4 O px 36 -0.656646 0.000000 3 O py + 58 0.598382 0.000000 5 C s 59 -0.569977 0.000000 5 C s + + Vector 106 Occ=0.000000D+00 E= 1.215384D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 205 2.364945 0.000000 9 C s 158 1.106915 0.000000 4 O py + 181 -1.051666 0.000000 6 C s 153 -0.819893 0.000000 4 O s + 209 0.809225 0.000000 9 C px 185 0.758117 0.000000 6 C px + 157 -0.689022 0.000000 4 O px 144 -0.656646 0.000000 3 O py + 166 0.598382 0.000000 5 C s 167 -0.569977 0.000000 5 C s + + Vector 107 Occ=0.000000D+00 E= 1.252021D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 205 -1.597499 0.000000 9 C s 185 -0.979235 0.000000 6 C px + 209 -0.947153 0.000000 9 C px 166 -0.941615 0.000000 5 C s + 167 0.911907 0.000000 5 C s 204 0.810317 0.000000 9 C s + 131 -0.713615 0.000000 2 O pz 172 -0.553493 0.000000 5 C py + 158 0.511723 0.000000 4 O py 186 -0.509382 0.000000 6 C py + + Vector 108 Occ=0.000000D+00 E= 1.252021D+00 + MO Center= 6.8D-01, -1.2D+00, 1.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 97 1.597499 0.000000 9 C s 77 0.979235 0.000000 6 C px + 101 0.947153 0.000000 9 C px 58 0.941615 0.000000 5 C s + 59 -0.911907 0.000000 5 C s 96 -0.810317 0.000000 9 C s + 23 0.713615 0.000000 2 O pz 64 0.553493 0.000000 5 C py + 50 -0.511723 0.000000 4 O py 78 0.509382 0.000000 6 C py + + Vector 109 Occ=0.000000D+00 E= 1.272506D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 145 -0.618779 0.000000 3 O pz 159 0.618556 0.000000 4 O pz + 181 -0.569198 0.000000 6 C s 129 -0.523786 0.000000 2 O px + 156 -0.516747 0.000000 4 O pz 142 0.479509 0.000000 3 O pz + 194 0.439001 0.000000 7 H s 126 0.406026 0.000000 2 O px + 115 0.345320 0.000000 1 O px 112 -0.309184 0.000000 1 O px + + Vector 110 Occ=0.000000D+00 E= 1.272506D+00 + MO Center= -2.1D-01, -1.8D+00, 1.8D-01, r^2= 5.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 37 0.618779 0.000000 3 O pz 51 -0.618556 0.000000 4 O pz + 73 0.569198 0.000000 6 C s 21 0.523786 0.000000 2 O px + 48 0.516747 0.000000 4 O pz 34 -0.479509 0.000000 3 O pz + 86 -0.439001 0.000000 7 H s 18 -0.406026 0.000000 2 O px + 7 -0.345320 0.000000 1 O px 4 0.309184 0.000000 1 O px + + Vector 111 Occ=0.000000D+00 E= 1.336899D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 1.357613 0.000000 5 C s 205 -1.015420 0.000000 9 C s + 186 -0.763197 0.000000 6 C py 185 -0.714731 0.000000 6 C px + 181 -0.692367 0.000000 6 C s 172 -0.652221 0.000000 5 C py + 145 0.639260 0.000000 3 O pz 173 -0.527894 0.000000 5 C pz + 209 -0.520169 0.000000 9 C px 117 0.482124 0.000000 1 O pz + + Vector 112 Occ=0.000000D+00 E= 1.336899D+00 + MO Center= 5.3D-01, -1.7D+00, 1.5D-02, r^2= 5.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 -1.357613 0.000000 5 C s 97 1.015420 0.000000 9 C s + 78 0.763197 0.000000 6 C py 77 0.714731 0.000000 6 C px + 73 0.692367 0.000000 6 C s 64 0.652221 0.000000 5 C py + 37 -0.639260 0.000000 3 O pz 65 0.527894 0.000000 5 C pz + 101 0.520169 0.000000 9 C px 9 -0.482124 0.000000 1 O pz + + Vector 113 Occ=0.000000D+00 E= 1.375974D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 -0.968638 0.000000 3 O px 181 0.699906 0.000000 6 C s + 144 0.661011 0.000000 3 O py 209 0.644325 0.000000 9 C px + 130 -0.591309 0.000000 2 O py 140 0.571463 0.000000 3 O px + 172 0.567298 0.000000 5 C py 210 -0.437479 0.000000 9 C py + 141 -0.370644 0.000000 3 O py 167 -0.359911 0.000000 5 C s + + Vector 114 Occ=0.000000D+00 E= 1.375974D+00 + MO Center= -6.4D-01, -2.7D+00, 2.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 -0.968638 0.000000 3 O px 73 0.699906 0.000000 6 C s + 36 0.661011 0.000000 3 O py 101 0.644325 0.000000 9 C px + 22 -0.591309 0.000000 2 O py 32 0.571463 0.000000 3 O px + 64 0.567298 0.000000 5 C py 102 -0.437479 0.000000 9 C py + 33 -0.370644 0.000000 3 O py 59 -0.359911 0.000000 5 C s + + Vector 115 Occ=0.000000D+00 E= 1.387504D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 145 -0.736897 0.000000 3 O pz 117 0.723589 0.000000 1 O pz + 181 0.711331 0.000000 6 C s 173 -0.700588 0.000000 5 C pz + 211 0.560697 0.000000 9 C pz 210 0.545684 0.000000 9 C py + 114 -0.454527 0.000000 1 O pz 205 -0.417500 0.000000 9 C s + 142 0.365193 0.000000 3 O pz 158 -0.365036 0.000000 4 O py + + Vector 116 Occ=0.000000D+00 E= 1.387504D+00 + MO Center= 2.5D-01, -1.6D+00, -2.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 37 -0.736897 0.000000 3 O pz 9 0.723589 0.000000 1 O pz + 73 0.711331 0.000000 6 C s 65 -0.700588 0.000000 5 C pz + 103 0.560697 0.000000 9 C pz 102 0.545684 0.000000 9 C py + 6 -0.454527 0.000000 1 O pz 97 -0.417500 0.000000 9 C s + 34 0.365193 0.000000 3 O pz 50 -0.365036 0.000000 4 O py + + Vector 117 Occ=0.000000D+00 E= 1.409112D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 2.059617 0.000000 6 C s 172 1.167324 0.000000 5 C py + 167 -1.021144 0.000000 5 C s 130 -0.897207 0.000000 2 O py + 116 -0.656659 0.000000 1 O py 115 0.606218 0.000000 1 O px + 209 -0.527638 0.000000 9 C px 173 0.525299 0.000000 5 C pz + 205 -0.518732 0.000000 9 C s 143 0.477343 0.000000 3 O px + + Vector 118 Occ=0.000000D+00 E= 1.409112D+00 + MO Center= 9.6D-01, -1.4D+00, -4.3D-03, r^2= 5.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 2.059617 0.000000 6 C s 64 1.167324 0.000000 5 C py + 59 -1.021144 0.000000 5 C s 22 -0.897207 0.000000 2 O py + 8 -0.656659 0.000000 1 O py 7 0.606218 0.000000 1 O px + 101 -0.527638 0.000000 9 C px 65 0.525299 0.000000 5 C pz + 97 -0.518732 0.000000 9 C s 35 0.477343 0.000000 3 O px + + Vector 119 Occ=0.000000D+00 E= 1.438477D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 2.157717 0.000000 6 C s 180 -0.716768 0.000000 6 C s + 157 -0.568678 0.000000 4 O px 117 -0.544377 0.000000 1 O pz + 205 -0.524586 0.000000 9 C s 116 -0.486767 0.000000 1 O py + 172 0.442805 0.000000 5 C py 167 -0.431048 0.000000 5 C s + 158 -0.431002 0.000000 4 O py 179 -0.358242 0.000000 6 C s + + Vector 120 Occ=0.000000D+00 E= 1.438477D+00 + MO Center= 4.8D-01, -1.2D+00, -1.1D-01, r^2= 4.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -2.157717 0.000000 6 C s 72 0.716768 0.000000 6 C s + 49 0.568678 0.000000 4 O px 9 0.544377 0.000000 1 O pz + 97 0.524586 0.000000 9 C s 8 0.486767 0.000000 1 O py + 64 -0.442805 0.000000 5 C py 59 0.431048 0.000000 5 C s + 50 0.431002 0.000000 4 O py 71 0.358242 0.000000 6 C s + + Vector 121 Occ=0.000000D+00 E= 1.449065D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 0.920555 0.000000 6 C s 211 -0.901704 0.000000 9 C pz + 159 0.875239 0.000000 4 O pz 145 0.743881 0.000000 3 O pz + 172 0.718319 0.000000 5 C py 130 -0.679032 0.000000 2 O py + 167 -0.546157 0.000000 5 C s 156 -0.527232 0.000000 4 O pz + 185 0.490431 0.000000 6 C px 158 -0.390708 0.000000 4 O py + + Vector 122 Occ=0.000000D+00 E= 1.449065D+00 + MO Center= -4.5D-01, -1.7D+00, 2.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -0.920555 0.000000 6 C s 103 0.901704 0.000000 9 C pz + 51 -0.875239 0.000000 4 O pz 37 -0.743881 0.000000 3 O pz + 64 -0.718319 0.000000 5 C py 22 0.679032 0.000000 2 O py + 59 0.546157 0.000000 5 C s 48 0.527232 0.000000 4 O pz + 77 -0.490431 0.000000 6 C px 50 0.390708 0.000000 4 O py + + Vector 123 Occ=0.000000D+00 E= 1.464936D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 129 1.152841 0.000000 2 O px 171 -0.981910 0.000000 5 C px + 115 0.640524 0.000000 1 O px 126 -0.613684 0.000000 2 O px + 186 -0.589068 0.000000 6 C py 159 0.457024 0.000000 4 O pz + 173 -0.420271 0.000000 5 C pz 112 -0.356616 0.000000 1 O px + 167 0.333795 0.000000 5 C s 209 0.322093 0.000000 9 C px + + Vector 124 Occ=0.000000D+00 E= 1.464936D+00 + MO Center= 1.0D+00, -1.2D+00, 5.8D-01, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 21 -1.152841 0.000000 2 O px 63 0.981910 0.000000 5 C px + 7 -0.640524 0.000000 1 O px 18 0.613684 0.000000 2 O px + 78 0.589068 0.000000 6 C py 51 -0.457024 0.000000 4 O pz + 65 0.420271 0.000000 5 C pz 4 0.356616 0.000000 1 O px + 59 -0.333795 0.000000 5 C s 101 -0.322093 0.000000 9 C px + + Vector 125 Occ=0.000000D+00 E= 1.495660D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 -1.298006 0.000000 6 C s 205 0.810710 0.000000 9 C s + 187 0.659779 0.000000 6 C pz 115 -0.638482 0.000000 1 O px + 180 0.607412 0.000000 6 C s 172 0.570217 0.000000 5 C py + 173 -0.498807 0.000000 5 C pz 116 -0.423045 0.000000 1 O py + 171 0.401176 0.000000 5 C px 198 0.386787 0.000000 8 H s + + Vector 126 Occ=0.000000D+00 E= 1.495660D+00 + MO Center= 9.8D-01, -1.4D+00, -3.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 1.298006 0.000000 6 C s 97 -0.810710 0.000000 9 C s + 79 -0.659779 0.000000 6 C pz 7 0.638482 0.000000 1 O px + 72 -0.607412 0.000000 6 C s 64 -0.570217 0.000000 5 C py + 65 0.498807 0.000000 5 C pz 8 0.423045 0.000000 1 O py + 63 -0.401176 0.000000 5 C px 90 -0.386787 0.000000 8 H s + + Vector 127 Occ=0.000000D+00 E= 1.528206D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 1.260289 0.000000 6 C s 205 -1.141746 0.000000 9 C s + 210 -0.684758 0.000000 9 C py 186 0.617393 0.000000 6 C py + 180 -0.557846 0.000000 6 C s 157 -0.515230 0.000000 4 O px + 213 0.492607 0.000000 9 C d -1 153 0.474408 0.000000 4 O s + 185 -0.364375 0.000000 6 C px 154 0.353677 0.000000 4 O px + + Vector 128 Occ=0.000000D+00 E= 1.528206D+00 + MO Center= 7.5D-03, -1.9D+00, -1.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -1.260289 0.000000 6 C s 97 1.141746 0.000000 9 C s + 102 0.684758 0.000000 9 C py 78 -0.617393 0.000000 6 C py + 72 0.557846 0.000000 6 C s 49 0.515230 0.000000 4 O px + 105 -0.492607 0.000000 9 C d -1 45 -0.474408 0.000000 4 O s + 77 0.364375 0.000000 6 C px 46 -0.353677 0.000000 4 O px + + Vector 129 Occ=0.000000D+00 E= 1.570424D+00 + MO Center= 3.2D-01, -2.0D+00, -1.6D-01, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 3.014898 0.000000 6 C s 59 -1.383771 0.000000 5 C s + 97 -1.109527 0.000000 9 C s 79 0.938139 0.000000 6 C pz + 101 -0.867461 0.000000 9 C px 64 0.776785 0.000000 5 C py + 72 -0.677887 0.000000 6 C s 63 0.565630 0.000000 5 C px + 105 -0.519538 0.000000 9 C d -1 85 -0.499366 0.000000 7 H s + + Vector 130 Occ=0.000000D+00 E= 1.570424D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 3.014898 0.000000 6 C s 167 -1.383771 0.000000 5 C s + 205 -1.109527 0.000000 9 C s 187 0.938139 0.000000 6 C pz + 209 -0.867461 0.000000 9 C px 172 0.776785 0.000000 5 C py + 180 -0.677887 0.000000 6 C s 171 0.565630 0.000000 5 C px + 213 -0.519538 0.000000 9 C d -1 193 -0.499366 0.000000 7 H s + + Vector 131 Occ=0.000000D+00 E= 1.632416D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 177 -0.606881 0.000000 5 C d 1 210 0.537664 0.000000 9 C py + 213 0.508208 0.000000 9 C d -1 187 0.403853 0.000000 6 C pz + 186 -0.393735 0.000000 6 C py 181 0.388916 0.000000 6 C s + 167 -0.382788 0.000000 5 C s 185 0.335679 0.000000 6 C px + 205 0.287273 0.000000 9 C s 172 0.265014 0.000000 5 C py + + Vector 132 Occ=0.000000D+00 E= 1.632416D+00 + MO Center= 4.0D-01, -2.0D+00, -3.9D-02, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 69 -0.606881 0.000000 5 C d 1 102 0.537664 0.000000 9 C py + 105 0.508208 0.000000 9 C d -1 79 0.403853 0.000000 6 C pz + 78 -0.393735 0.000000 6 C py 73 0.388916 0.000000 6 C s + 59 -0.382788 0.000000 5 C s 77 0.335679 0.000000 6 C px + 97 0.287273 0.000000 9 C s 64 0.265014 0.000000 5 C py + + Vector 133 Occ=0.000000D+00 E= 1.642044D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 -3.947604 0.000000 6 C s 167 1.551194 0.000000 5 C s + 205 1.532147 0.000000 9 C s 209 1.193861 0.000000 9 C px + 180 1.050773 0.000000 6 C s 171 -0.657527 0.000000 5 C px + 157 -0.549570 0.000000 4 O px 179 0.527441 0.000000 6 C s + 210 -0.472686 0.000000 9 C py 186 -0.463767 0.000000 6 C py + + Vector 134 Occ=0.000000D+00 E= 1.642044D+00 + MO Center= 4.6D-01, -1.9D+00, -1.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -3.947604 0.000000 6 C s 59 1.551194 0.000000 5 C s + 97 1.532147 0.000000 9 C s 101 1.193861 0.000000 9 C px + 72 1.050773 0.000000 6 C s 63 -0.657527 0.000000 5 C px + 49 -0.549570 0.000000 4 O px 71 0.527441 0.000000 6 C s + 102 -0.472686 0.000000 9 C py 78 -0.463767 0.000000 6 C py + + Vector 135 Occ=0.000000D+00 E= 1.704441D+00 + MO Center= 6.1D-02, -2.2D+00, -3.0D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 3.438927 0.000000 6 C s 97 -1.452257 0.000000 9 C s + 59 -1.247543 0.000000 5 C s 101 -1.087694 0.000000 9 C px + 72 -0.839245 0.000000 6 C s 63 0.695178 0.000000 5 C px + 102 0.684601 0.000000 9 C py 103 0.630663 0.000000 9 C pz + 77 -0.624517 0.000000 6 C px 49 0.594198 0.000000 4 O px + + Vector 136 Occ=0.000000D+00 E= 1.704441D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 3.438927 0.000000 6 C s 205 -1.452257 0.000000 9 C s + 167 -1.247543 0.000000 5 C s 209 -1.087694 0.000000 9 C px + 180 -0.839245 0.000000 6 C s 171 0.695178 0.000000 5 C px + 210 0.684601 0.000000 9 C py 211 0.630663 0.000000 9 C pz + 185 -0.624517 0.000000 6 C px 157 0.594198 0.000000 4 O px + + Vector 137 Occ=0.000000D+00 E= 1.828355D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 1.925786 0.000000 6 C s 187 1.171804 0.000000 6 C pz + 205 -1.119776 0.000000 9 C s 186 1.106897 0.000000 6 C py + 167 -1.091098 0.000000 5 C s 209 -0.967205 0.000000 9 C px + 185 -0.659854 0.000000 6 C px 125 0.656530 0.000000 2 O s + 171 0.619678 0.000000 5 C px 173 -0.618438 0.000000 5 C pz + + Vector 138 Occ=0.000000D+00 E= 1.828355D+00 + MO Center= 8.1D-01, -2.2D+00, -1.5D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -1.925786 0.000000 6 C s 79 -1.171804 0.000000 6 C pz + 97 1.119776 0.000000 9 C s 78 -1.106897 0.000000 6 C py + 59 1.091098 0.000000 5 C s 101 0.967205 0.000000 9 C px + 77 0.659854 0.000000 6 C px 17 -0.656530 0.000000 2 O s + 63 -0.619678 0.000000 5 C px 65 0.618438 0.000000 5 C pz + + Vector 139 Occ=0.000000D+00 E= 1.863118D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 1.981071 0.000000 5 C s 186 -1.227755 0.000000 6 C py + 181 -1.110759 0.000000 6 C s 205 -0.912129 0.000000 9 C s + 173 -0.738695 0.000000 5 C pz 209 -0.655377 0.000000 9 C px + 171 -0.648543 0.000000 5 C px 204 0.643763 0.000000 9 C s + 111 -0.623371 0.000000 1 O s 190 0.507362 0.000000 6 C d 0 + + Vector 140 Occ=0.000000D+00 E= 1.863118D+00 + MO Center= 5.7D-01, -2.2D+00, -4.1D-01, r^2= 2.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 -1.981071 0.000000 5 C s 78 1.227755 0.000000 6 C py + 73 1.110759 0.000000 6 C s 97 0.912129 0.000000 9 C s + 65 0.738695 0.000000 5 C pz 101 0.655377 0.000000 9 C px + 63 0.648543 0.000000 5 C px 96 -0.643763 0.000000 9 C s + 3 0.623371 0.000000 1 O s 82 -0.507362 0.000000 6 C d 0 + + Vector 141 Occ=0.000000D+00 E= 1.929909D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 172 -1.004209 0.000000 5 C py 139 -0.909705 0.000000 3 O s + 111 0.868284 0.000000 1 O s 167 0.857579 0.000000 5 C s + 209 -0.746420 0.000000 9 C px 187 -0.735087 0.000000 6 C pz + 210 -0.705714 0.000000 9 C py 171 -0.652524 0.000000 5 C px + 181 -0.572162 0.000000 6 C s 166 -0.555542 0.000000 5 C s + + Vector 142 Occ=0.000000D+00 E= 1.929909D+00 + MO Center= 6.1D-01, -2.1D+00, -2.8D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 64 -1.004209 0.000000 5 C py 31 -0.909705 0.000000 3 O s + 3 0.868284 0.000000 1 O s 59 0.857579 0.000000 5 C s + 101 -0.746420 0.000000 9 C px 79 -0.735087 0.000000 6 C pz + 102 -0.705714 0.000000 9 C py 63 -0.652524 0.000000 5 C px + 73 -0.572162 0.000000 6 C s 58 -0.555542 0.000000 5 C s + + Vector 143 Occ=0.000000D+00 E= 1.932717D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 2.622595 0.000000 6 C s 205 -1.885836 0.000000 9 C s + 173 1.225827 0.000000 5 C pz 125 -1.091549 0.000000 2 O s + 185 -1.065843 0.000000 6 C px 187 -1.061488 0.000000 6 C pz + 186 1.050174 0.000000 6 C py 209 -1.001639 0.000000 9 C px + 198 -0.772155 0.000000 8 H s 171 0.613724 0.000000 5 C px + + Vector 144 Occ=0.000000D+00 E= 1.932717D+00 + MO Center= 6.1D-01, -2.1D+00, -3.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 2.622595 0.000000 6 C s 97 -1.885836 0.000000 9 C s + 65 1.225827 0.000000 5 C pz 17 -1.091549 0.000000 2 O s + 77 -1.065843 0.000000 6 C px 79 -1.061488 0.000000 6 C pz + 78 1.050174 0.000000 6 C py 101 -1.001639 0.000000 9 C px + 90 -0.772155 0.000000 8 H s 63 0.613724 0.000000 5 C px + + Vector 145 Occ=0.000000D+00 E= 2.021811D+00 + MO Center= 5.5D-01, -2.1D+00, -1.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -4.056565 0.000000 6 C s 59 1.821522 0.000000 5 C s + 101 1.582977 0.000000 9 C px 64 -1.538049 0.000000 5 C py + 79 -1.324172 0.000000 6 C pz 63 -0.939746 0.000000 5 C px + 97 0.920549 0.000000 9 C s 31 0.826932 0.000000 3 O s + 85 0.758782 0.000000 7 H s 17 0.743481 0.000000 2 O s + + Vector 146 Occ=0.000000D+00 E= 2.021811D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 -4.056565 0.000000 6 C s 167 1.821522 0.000000 5 C s + 209 1.582977 0.000000 9 C px 172 -1.538049 0.000000 5 C py + 187 -1.324172 0.000000 6 C pz 171 -0.939746 0.000000 5 C px + 205 0.920549 0.000000 9 C s 139 0.826932 0.000000 3 O s + 193 0.758782 0.000000 7 H s 125 0.743481 0.000000 2 O s + + Vector 147 Occ=0.000000D+00 E= 2.023689D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 205 -2.069693 0.000000 9 C s 185 -1.747861 0.000000 6 C px + 181 1.534229 0.000000 6 C s 209 -1.495687 0.000000 9 C px + 153 -1.106652 0.000000 4 O s 210 0.786985 0.000000 9 C py + 172 -0.663697 0.000000 5 C py 111 0.659787 0.000000 1 O s + 216 -0.658366 0.000000 9 C d 2 211 0.549020 0.000000 9 C pz + + Vector 148 Occ=0.000000D+00 E= 2.023689D+00 + MO Center= 1.6D-01, -2.4D+00, -2.6D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 97 -2.069693 0.000000 9 C s 77 -1.747861 0.000000 6 C px + 73 1.534229 0.000000 6 C s 101 -1.495687 0.000000 9 C px + 45 -1.106652 0.000000 4 O s 102 0.786985 0.000000 9 C py + 64 -0.663697 0.000000 5 C py 3 0.659787 0.000000 1 O s + 108 -0.658366 0.000000 9 C d 2 103 0.549020 0.000000 9 C pz + + Vector 149 Occ=0.000000D+00 E= 2.065205D+00 + MO Center= 8.1D-01, -2.3D+00, -5.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 -2.876546 0.000000 5 C s 73 1.894585 0.000000 6 C s + 77 1.779461 0.000000 6 C px 78 1.560337 0.000000 6 C py + 64 1.386966 0.000000 5 C py 97 1.110497 0.000000 9 C s + 65 0.739477 0.000000 5 C pz 45 -0.620266 0.000000 4 O s + 63 0.539003 0.000000 5 C px 92 -0.522099 0.000000 8 H px + + Vector 150 Occ=0.000000D+00 E= 2.065205D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 2.876546 0.000000 5 C s 181 -1.894585 0.000000 6 C s + 185 -1.779461 0.000000 6 C px 186 -1.560337 0.000000 6 C py + 172 -1.386966 0.000000 5 C py 205 -1.110497 0.000000 9 C s + 173 -0.739477 0.000000 5 C pz 153 0.620266 0.000000 4 O s + 171 -0.539003 0.000000 5 C px 200 0.522099 0.000000 8 H px + + Vector 151 Occ=0.000000D+00 E= 2.085066D+00 + MO Center= 5.4D-01, -2.1D+00, -1.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 -1.256716 0.000000 5 C s 73 1.215090 0.000000 6 C s + 97 1.122637 0.000000 9 C s 3 -1.118408 0.000000 1 O s + 45 -0.968995 0.000000 4 O s 64 0.958695 0.000000 5 C py + 79 -0.941725 0.000000 6 C pz 17 0.915595 0.000000 2 O s + 78 0.738914 0.000000 6 C py 31 -0.651948 0.000000 3 O s + + Vector 152 Occ=0.000000D+00 E= 2.085066D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 1.256716 0.000000 5 C s 181 -1.215090 0.000000 6 C s + 205 -1.122637 0.000000 9 C s 111 1.118408 0.000000 1 O s + 153 0.968995 0.000000 4 O s 172 -0.958695 0.000000 5 C py + 187 0.941725 0.000000 6 C pz 125 -0.915595 0.000000 2 O s + 186 -0.738914 0.000000 6 C py 139 0.651948 0.000000 3 O s + + Vector 153 Occ=0.000000D+00 E= 2.148367D+00 + MO Center= 4.6D-01, -1.9D+00, -8.7D-02, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -3.428746 0.000000 6 C s 59 2.118531 0.000000 5 C s + 101 1.863305 0.000000 9 C px 97 1.558766 0.000000 9 C s + 17 -1.371464 0.000000 2 O s 3 -1.218454 0.000000 1 O s + 31 0.798820 0.000000 3 O s 45 0.649017 0.000000 4 O s + 72 0.585474 0.000000 6 C s 77 0.579476 0.000000 6 C px + + Vector 154 Occ=0.000000D+00 E= 2.148367D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 3.428746 0.000000 6 C s 167 -2.118531 0.000000 5 C s + 209 -1.863305 0.000000 9 C px 205 -1.558766 0.000000 9 C s + 125 1.371464 0.000000 2 O s 111 1.218454 0.000000 1 O s + 139 -0.798820 0.000000 3 O s 153 -0.649017 0.000000 4 O s + 180 -0.585474 0.000000 6 C s 185 -0.579476 0.000000 6 C px + + Vector 155 Occ=0.000000D+00 E= 2.176698D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 205 3.168698 0.000000 9 C s 181 -2.527162 0.000000 6 C s + 153 -1.697079 0.000000 4 O s 139 -1.362000 0.000000 3 O s + 111 1.101864 0.000000 1 O s 172 -0.939486 0.000000 5 C py + 186 -0.738882 0.000000 6 C py 125 0.622628 0.000000 2 O s + 215 0.601247 0.000000 9 C d 1 152 0.540684 0.000000 4 O s + + Vector 156 Occ=0.000000D+00 E= 2.176698D+00 + MO Center= 1.1D-01, -2.1D+00, -2.9D-01, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 97 3.168698 0.000000 9 C s 73 -2.527162 0.000000 6 C s + 45 -1.697079 0.000000 4 O s 31 -1.362000 0.000000 3 O s + 3 1.101864 0.000000 1 O s 64 -0.939486 0.000000 5 C py + 78 -0.738882 0.000000 6 C py 17 0.622628 0.000000 2 O s + 107 0.601247 0.000000 9 C d 1 44 0.540684 0.000000 4 O s + + Vector 157 Occ=0.000000D+00 E= 2.197343D+00 + MO Center= 8.2D-02, -2.3D+00, -1.6D-01, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 2.708565 0.000000 3 O s 97 -2.595755 0.000000 9 C s + 73 1.986055 0.000000 6 C s 59 -1.877016 0.000000 5 C s + 102 1.541171 0.000000 9 C py 17 1.295738 0.000000 2 O s + 77 -0.942893 0.000000 6 C px 3 0.938768 0.000000 1 O s + 30 -0.771881 0.000000 3 O s 104 -0.618646 0.000000 9 C d -2 + + Vector 158 Occ=0.000000D+00 E= 2.197343D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 139 2.708565 0.000000 3 O s 205 -2.595755 0.000000 9 C s + 181 1.986055 0.000000 6 C s 167 -1.877016 0.000000 5 C s + 210 1.541171 0.000000 9 C py 125 1.295738 0.000000 2 O s + 185 -0.942893 0.000000 6 C px 111 0.938768 0.000000 1 O s + 138 -0.771881 0.000000 3 O s 212 -0.618646 0.000000 9 C d -2 + + Vector 159 Occ=0.000000D+00 E= 2.269789D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 -2.659631 0.000000 6 C s 205 2.211201 0.000000 9 C s + 153 -1.418442 0.000000 4 O s 167 1.297181 0.000000 5 C s + 139 -1.203138 0.000000 3 O s 125 0.794006 0.000000 2 O s + 172 -0.760150 0.000000 5 C py 173 -0.717665 0.000000 5 C pz + 186 -0.629004 0.000000 6 C py 152 0.597202 0.000000 4 O s + + Vector 160 Occ=0.000000D+00 E= 2.269789D+00 + MO Center= 6.1D-01, -2.0D+00, -2.7D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -2.659631 0.000000 6 C s 97 2.211201 0.000000 9 C s + 45 -1.418442 0.000000 4 O s 59 1.297181 0.000000 5 C s + 31 -1.203138 0.000000 3 O s 17 0.794006 0.000000 2 O s + 64 -0.760150 0.000000 5 C py 65 -0.717665 0.000000 5 C pz + 78 -0.629004 0.000000 6 C py 44 0.597202 0.000000 4 O s + + Vector 161 Occ=0.000000D+00 E= 2.330351D+00 + MO Center= 2.7D-01, -2.4D+00, -4.9D-01, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 97 -1.727509 0.000000 9 C s 31 1.254965 0.000000 3 O s + 3 -1.109689 0.000000 1 O s 59 1.027374 0.000000 5 C s + 65 -0.739623 0.000000 5 C pz 83 0.703486 0.000000 6 C d 1 + 45 0.652149 0.000000 4 O s 30 -0.645113 0.000000 3 O s + 92 -0.637332 0.000000 8 H px 84 0.601897 0.000000 6 C d 2 + + Vector 162 Occ=0.000000D+00 E= 2.330351D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 205 1.727509 0.000000 9 C s 139 -1.254965 0.000000 3 O s + 111 1.109689 0.000000 1 O s 167 -1.027374 0.000000 5 C s + 173 0.739623 0.000000 5 C pz 191 -0.703486 0.000000 6 C d 1 + 153 -0.652149 0.000000 4 O s 138 0.645113 0.000000 3 O s + 200 0.637332 0.000000 8 H px 192 -0.601897 0.000000 6 C d 2 + + Vector 163 Occ=0.000000D+00 E= 2.458815D+00 + MO Center= 8.6D-01, -2.3D+00, -1.0D-01, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 1.710436 0.000000 2 O s 65 -1.039274 0.000000 5 C pz + 31 -0.749712 0.000000 3 O s 59 -0.663751 0.000000 5 C s + 83 0.644556 0.000000 6 C d 1 16 -0.618603 0.000000 2 O s + 3 -0.617811 0.000000 1 O s 84 -0.577026 0.000000 6 C d 2 + 67 -0.508401 0.000000 5 C d -1 88 0.501870 0.000000 7 H py + + Vector 164 Occ=0.000000D+00 E= 2.458815D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 125 1.710436 0.000000 2 O s 173 -1.039274 0.000000 5 C pz + 139 -0.749712 0.000000 3 O s 167 -0.663751 0.000000 5 C s + 191 0.644556 0.000000 6 C d 1 124 -0.618603 0.000000 2 O s + 111 -0.617811 0.000000 1 O s 192 -0.577026 0.000000 6 C d 2 + 175 -0.508401 0.000000 5 C d -1 196 0.501870 0.000000 7 H py + + Vector 165 Occ=0.000000D+00 E= 2.486980D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 111 3.401512 0.000000 1 O s 167 -3.229669 0.000000 5 C s + 173 1.634755 0.000000 5 C pz 110 -1.595705 0.000000 1 O s + 153 1.076887 0.000000 4 O s 181 0.929630 0.000000 6 C s + 116 -0.829849 0.000000 1 O py 109 -0.737294 0.000000 1 O s + 152 -0.656875 0.000000 4 O s 186 0.651259 0.000000 6 C py + + Vector 166 Occ=0.000000D+00 E= 2.486980D+00 + MO Center= 9.4D-01, -1.1D+00, -4.5D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 3 3.401512 0.000000 1 O s 59 -3.229669 0.000000 5 C s + 65 1.634755 0.000000 5 C pz 2 -1.595705 0.000000 1 O s + 45 1.076887 0.000000 4 O s 73 0.929630 0.000000 6 C s + 8 -0.829849 0.000000 1 O py 1 -0.737294 0.000000 1 O s + 44 -0.656875 0.000000 4 O s 78 0.651259 0.000000 6 C py + + Vector 167 Occ=0.000000D+00 E= 2.495006D+00 + MO Center= 9.0D-02, -2.0D+00, 1.9D-01, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 2.592038 0.000000 2 O s 59 -2.362252 0.000000 5 C s + 31 1.416620 0.000000 3 O s 65 -1.267536 0.000000 5 C pz + 16 -1.143886 0.000000 2 O s 102 1.093525 0.000000 9 C py + 79 0.962701 0.000000 6 C pz 30 -0.936434 0.000000 3 O s + 73 0.897063 0.000000 6 C s 23 -0.719673 0.000000 2 O pz + + Vector 168 Occ=0.000000D+00 E= 2.495006D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 125 -2.592038 0.000000 2 O s 167 2.362252 0.000000 5 C s + 139 -1.416620 0.000000 3 O s 173 1.267536 0.000000 5 C pz + 124 1.143886 0.000000 2 O s 210 -1.093525 0.000000 9 C py + 187 -0.962701 0.000000 6 C pz 138 0.936434 0.000000 3 O s + 181 -0.897063 0.000000 6 C s 131 0.719673 0.000000 2 O pz + + Vector 169 Occ=0.000000D+00 E= 2.499619D+00 + MO Center= 3.4D-01, -1.6D+00, 2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 2.125746 0.000000 2 O s 59 -1.886535 0.000000 5 C s + 45 1.744654 0.000000 4 O s 31 -1.164099 0.000000 3 O s + 102 -1.150146 0.000000 9 C py 16 -1.141244 0.000000 2 O s + 44 -0.942914 0.000000 4 O s 65 -0.843405 0.000000 5 C pz + 30 0.656199 0.000000 3 O s 73 0.638664 0.000000 6 C s + + Vector 170 Occ=0.000000D+00 E= 2.499619D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 125 -2.125746 0.000000 2 O s 167 1.886535 0.000000 5 C s + 153 -1.744654 0.000000 4 O s 139 1.164099 0.000000 3 O s + 210 1.150146 0.000000 9 C py 124 1.141244 0.000000 2 O s + 152 0.942914 0.000000 4 O s 173 0.843405 0.000000 5 C pz + 138 -0.656199 0.000000 3 O s 181 -0.638664 0.000000 6 C s + + Vector 171 Occ=0.000000D+00 E= 2.558406D+00 + MO Center= 4.1D-01, -2.2D+00, -3.8D-01, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 2.283619 0.000000 4 O s 73 2.181762 0.000000 6 C s + 59 -2.137723 0.000000 5 C s 102 -1.941229 0.000000 9 C py + 78 1.847785 0.000000 6 C py 31 -1.579320 0.000000 3 O s + 97 -1.412997 0.000000 9 C s 44 -0.927561 0.000000 4 O s + 101 -0.762282 0.000000 9 C px 93 -0.649820 0.000000 8 H py + + Vector 172 Occ=0.000000D+00 E= 2.558406D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 153 -2.283619 0.000000 4 O s 181 -2.181762 0.000000 6 C s + 167 2.137723 0.000000 5 C s 210 1.941229 0.000000 9 C py + 186 -1.847785 0.000000 6 C py 139 1.579320 0.000000 3 O s + 205 1.412997 0.000000 9 C s 152 0.927561 0.000000 4 O s + 209 0.762282 0.000000 9 C px 201 0.649820 0.000000 8 H py + + Vector 173 Occ=0.000000D+00 E= 2.732626D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 1.409999 0.000000 6 C s 193 -1.166872 0.000000 7 H s + 196 -1.084405 0.000000 7 H py 180 0.990032 0.000000 6 C s + 202 -0.961916 0.000000 8 H pz 198 -0.939553 0.000000 8 H s + 183 -0.720820 0.000000 6 C py 139 -0.689028 0.000000 3 O s + 167 -0.637806 0.000000 5 C s 153 0.611131 0.000000 4 O s + + Vector 174 Occ=0.000000D+00 E= 2.732626D+00 + MO Center= 8.1D-01, -2.8D+00, -5.8D-01, r^2= 1.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -1.409999 0.000000 6 C s 85 1.166872 0.000000 7 H s + 88 1.084405 0.000000 7 H py 72 -0.990032 0.000000 6 C s + 94 0.961916 0.000000 8 H pz 90 0.939553 0.000000 8 H s + 75 0.720820 0.000000 6 C py 31 0.689028 0.000000 3 O s + 59 0.637806 0.000000 5 C s 45 -0.611131 0.000000 4 O s + + Vector 175 Occ=0.000000D+00 E= 2.760438D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 198 1.426686 0.000000 8 H s 193 -1.215594 0.000000 7 H s + 190 -1.212583 0.000000 6 C d 0 202 1.161442 0.000000 8 H pz + 187 1.133685 0.000000 6 C pz 184 1.041877 0.000000 6 C pz + 186 -0.884576 0.000000 6 C py 196 -0.783797 0.000000 7 H py + 199 0.698556 0.000000 8 H s 194 -0.665383 0.000000 7 H s + + Vector 176 Occ=0.000000D+00 E= 2.760438D+00 + MO Center= 7.2D-01, -2.5D+00, -5.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 90 1.426686 0.000000 8 H s 85 -1.215594 0.000000 7 H s + 82 -1.212583 0.000000 6 C d 0 94 1.161442 0.000000 8 H pz + 79 1.133685 0.000000 6 C pz 76 1.041877 0.000000 6 C pz + 78 -0.884576 0.000000 6 C py 88 -0.783797 0.000000 7 H py + 91 0.698556 0.000000 8 H s 86 -0.665383 0.000000 7 H s + + Vector 177 Occ=0.000000D+00 E= 2.948578D+00 + MO Center= -1.3D+00, -2.8D+00, 5.4D-02, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 41 -0.626032 0.000000 3 O d 1 59 0.508906 0.000000 5 C s + 39 -0.442666 0.000000 3 O d -1 53 -0.380810 0.000000 4 O d -1 + 40 -0.328538 0.000000 3 O d 0 73 -0.317989 0.000000 6 C s + 17 -0.296634 0.000000 2 O s 55 0.267032 0.000000 4 O d 1 + 79 -0.178796 0.000000 6 C pz 78 -0.173915 0.000000 6 C py + + Vector 178 Occ=0.000000D+00 E= 2.948578D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 149 0.626032 0.000000 3 O d 1 167 -0.508906 0.000000 5 C s + 147 0.442666 0.000000 3 O d -1 161 0.380810 0.000000 4 O d -1 + 148 0.328538 0.000000 3 O d 0 181 0.317989 0.000000 6 C s + 125 0.296634 0.000000 2 O s 163 -0.267032 0.000000 4 O d 1 + 187 0.178796 0.000000 6 C pz 186 0.173915 0.000000 6 C py + + Vector 179 Occ=0.000000D+00 E= 2.962575D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 132 -0.524940 0.000000 2 O d -2 121 -0.481316 0.000000 1 O d 1 + 136 -0.421639 0.000000 2 O d 2 181 -0.377505 0.000000 6 C s + 148 -0.257685 0.000000 3 O d 0 167 0.252000 0.000000 5 C s + 205 0.245598 0.000000 9 C s 119 -0.207546 0.000000 1 O d -1 + 122 0.200053 0.000000 1 O d 2 118 0.179349 0.000000 1 O d -2 + + Vector 180 Occ=0.000000D+00 E= 2.962575D+00 + MO Center= 1.2D+00, -1.0D+00, 3.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 -0.524940 0.000000 2 O d -2 13 -0.481316 0.000000 1 O d 1 + 28 -0.421639 0.000000 2 O d 2 73 -0.377505 0.000000 6 C s + 40 -0.257685 0.000000 3 O d 0 59 0.252000 0.000000 5 C s + 97 0.245598 0.000000 9 C s 11 -0.207546 0.000000 1 O d -1 + 14 0.200053 0.000000 1 O d 2 10 0.179349 0.000000 1 O d -2 + + Vector 181 Occ=0.000000D+00 E= 2.981359D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 148 -0.554249 0.000000 3 O d 0 210 -0.481980 0.000000 9 C py + 153 0.349686 0.000000 4 O s 139 -0.325788 0.000000 3 O s + 146 -0.317779 0.000000 3 O d -2 136 0.316176 0.000000 2 O d 2 + 162 0.292229 0.000000 4 O d 0 111 -0.282047 0.000000 1 O s + 120 0.271393 0.000000 1 O d 0 163 -0.262085 0.000000 4 O d 1 + + Vector 182 Occ=0.000000D+00 E= 2.981359D+00 + MO Center= -4.5D-01, -2.1D+00, 5.3D-02, r^2= 4.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 -0.554249 0.000000 3 O d 0 102 -0.481980 0.000000 9 C py + 45 0.349686 0.000000 4 O s 31 -0.325788 0.000000 3 O s + 38 -0.317779 0.000000 3 O d -2 28 0.316176 0.000000 2 O d 2 + 54 0.292229 0.000000 4 O d 0 3 -0.282047 0.000000 1 O s + 12 0.271393 0.000000 1 O d 0 55 -0.262085 0.000000 4 O d 1 + + Vector 183 Occ=0.000000D+00 E= 2.993611D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 132 0.603678 0.000000 2 O d -2 187 -0.548137 0.000000 6 C pz + 173 0.474929 0.000000 5 C pz 210 -0.448264 0.000000 9 C py + 186 0.422595 0.000000 6 C py 120 -0.371927 0.000000 1 O d 0 + 122 0.336419 0.000000 1 O d 2 139 -0.333021 0.000000 3 O s + 153 0.330326 0.000000 4 O s 198 -0.310046 0.000000 8 H s + + Vector 184 Occ=0.000000D+00 E= 2.993611D+00 + MO Center= 1.2D+00, -1.0D+00, 3.4D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 0.603678 0.000000 2 O d -2 79 -0.548137 0.000000 6 C pz + 65 0.474929 0.000000 5 C pz 102 -0.448264 0.000000 9 C py + 78 0.422595 0.000000 6 C py 12 -0.371927 0.000000 1 O d 0 + 14 0.336419 0.000000 1 O d 2 31 -0.333021 0.000000 3 O s + 45 0.330326 0.000000 4 O s 90 -0.310046 0.000000 8 H s + + Vector 185 Occ=0.000000D+00 E= 3.009904D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 1.079744 0.000000 6 C s 167 -0.912628 0.000000 5 C s + 163 -0.564689 0.000000 4 O d 1 205 -0.558033 0.000000 9 C s + 186 0.484525 0.000000 6 C py 125 0.434120 0.000000 2 O s + 162 -0.366039 0.000000 4 O d 0 118 -0.353884 0.000000 1 O d -2 + 198 -0.320292 0.000000 8 H s 209 -0.306304 0.000000 9 C px + + Vector 186 Occ=0.000000D+00 E= 3.009904D+00 + MO Center= -1.4D-01, -1.2D+00, -1.4D-02, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 1.079744 0.000000 6 C s 59 -0.912628 0.000000 5 C s + 55 -0.564689 0.000000 4 O d 1 97 -0.558033 0.000000 9 C s + 78 0.484525 0.000000 6 C py 17 0.434120 0.000000 2 O s + 54 -0.366039 0.000000 4 O d 0 10 -0.353884 0.000000 1 O d -2 + 90 -0.320292 0.000000 8 H s 101 -0.306304 0.000000 9 C px + + Vector 187 Occ=0.000000D+00 E= 3.022877D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 125 -0.583567 0.000000 2 O s 173 0.482122 0.000000 5 C pz + 118 -0.461743 0.000000 1 O d -2 163 0.457304 0.000000 4 O d 1 + 186 0.438605 0.000000 6 C py 205 -0.408233 0.000000 9 C s + 136 -0.348552 0.000000 2 O d 2 149 0.347553 0.000000 3 O d 1 + 210 -0.285456 0.000000 9 C py 121 0.271700 0.000000 1 O d 1 + + Vector 188 Occ=0.000000D+00 E= 3.022877D+00 + MO Center= 2.5D-01, -1.4D+00, -2.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 -0.583567 0.000000 2 O s 65 0.482122 0.000000 5 C pz + 10 -0.461743 0.000000 1 O d -2 55 0.457304 0.000000 4 O d 1 + 78 0.438605 0.000000 6 C py 97 -0.408233 0.000000 9 C s + 28 -0.348552 0.000000 2 O d 2 41 0.347553 0.000000 3 O d 1 + 102 -0.285456 0.000000 9 C py 13 0.271700 0.000000 1 O d 1 + + Vector 189 Occ=0.000000D+00 E= 3.059881D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 0.678643 0.000000 5 C s 181 -0.603527 0.000000 6 C s + 136 -0.476779 0.000000 2 O d 2 162 0.417069 0.000000 4 O d 0 + 122 -0.388605 0.000000 1 O d 2 205 0.378427 0.000000 9 C s + 148 0.285321 0.000000 3 O d 0 153 -0.255993 0.000000 4 O s + 160 -0.255248 0.000000 4 O d -2 119 0.251027 0.000000 1 O d -1 + + Vector 190 Occ=0.000000D+00 E= 3.059881D+00 + MO Center= 2.6D-01, -1.3D+00, 9.9D-02, r^2= 4.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 -0.678643 0.000000 5 C s 73 0.603527 0.000000 6 C s + 28 0.476779 0.000000 2 O d 2 54 -0.417069 0.000000 4 O d 0 + 14 0.388605 0.000000 1 O d 2 97 -0.378427 0.000000 9 C s + 40 -0.285321 0.000000 3 O d 0 45 0.255993 0.000000 4 O s + 52 0.255248 0.000000 4 O d -2 11 -0.251027 0.000000 1 O d -1 + + Vector 191 Occ=0.000000D+00 E= 3.070983D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 0.709581 0.000000 5 C s 162 0.505716 0.000000 4 O d 0 + 125 -0.388195 0.000000 2 O s 210 -0.385383 0.000000 9 C py + 136 0.363332 0.000000 2 O d 2 132 -0.343671 0.000000 2 O d -2 + 111 -0.326910 0.000000 1 O s 118 -0.304787 0.000000 1 O d -2 + 139 -0.280658 0.000000 3 O s 186 0.259029 0.000000 6 C py + + Vector 192 Occ=0.000000D+00 E= 3.070983D+00 + MO Center= 3.2D-01, -1.1D+00, 1.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 0.709581 0.000000 5 C s 54 0.505716 0.000000 4 O d 0 + 17 -0.388195 0.000000 2 O s 102 -0.385383 0.000000 9 C py + 28 0.363332 0.000000 2 O d 2 24 -0.343671 0.000000 2 O d -2 + 3 -0.326910 0.000000 1 O s 10 -0.304787 0.000000 1 O d -2 + 31 -0.280658 0.000000 3 O s 78 0.259029 0.000000 6 C py + + Vector 193 Occ=0.000000D+00 E= 3.269266D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 161 0.722771 0.000000 4 O d -1 147 -0.601444 0.000000 3 O d -1 + 215 0.363553 0.000000 9 C d 1 211 0.233872 0.000000 9 C pz + 159 -0.232422 0.000000 4 O pz 145 -0.214494 0.000000 3 O pz + 160 0.205286 0.000000 4 O d -2 214 0.203343 0.000000 9 C d 0 + 121 0.194011 0.000000 1 O d 1 146 -0.164713 0.000000 3 O d -2 + + Vector 194 Occ=0.000000D+00 E= 3.269266D+00 + MO Center= -9.4D-01, -1.9D+00, 4.5D-02, r^2= 2.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 53 0.722771 0.000000 4 O d -1 39 -0.601444 0.000000 3 O d -1 + 107 0.363553 0.000000 9 C d 1 103 0.233872 0.000000 9 C pz + 51 -0.232422 0.000000 4 O pz 37 -0.214494 0.000000 3 O pz + 52 0.205286 0.000000 4 O d -2 106 0.203343 0.000000 9 C d 0 + 13 0.194011 0.000000 1 O d 1 38 -0.164713 0.000000 3 O d -2 + + Vector 195 Occ=0.000000D+00 E= 3.306743D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 135 0.633106 0.000000 2 O d 1 121 -0.631885 0.000000 1 O d 1 + 181 -0.442950 0.000000 6 C s 174 -0.394782 0.000000 5 C d -2 + 171 -0.349169 0.000000 5 C px 205 0.346766 0.000000 9 C s + 167 0.314173 0.000000 5 C s 118 -0.286810 0.000000 1 O d -2 + 115 0.279839 0.000000 1 O px 129 0.270794 0.000000 2 O px + + Vector 196 Occ=0.000000D+00 E= 3.306743D+00 + MO Center= 1.4D+00, -8.5D-01, 1.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 27 -0.633106 0.000000 2 O d 1 13 0.631885 0.000000 1 O d 1 + 73 0.442950 0.000000 6 C s 66 0.394782 0.000000 5 C d -2 + 63 0.349169 0.000000 5 C px 97 -0.346766 0.000000 9 C s + 59 -0.314173 0.000000 5 C s 10 0.286810 0.000000 1 O d -2 + 7 -0.279839 0.000000 1 O px 21 -0.270794 0.000000 2 O px + + Vector 197 Occ=0.000000D+00 E= 3.375822D+00 + MO Center= 8.8D-01, -1.3D+00, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 3 -0.561864 0.000000 1 O s 25 0.546536 0.000000 2 O d -1 + 17 0.473960 0.000000 2 O s 14 0.442235 0.000000 1 O d 2 + 67 0.428237 0.000000 5 C d -1 2 0.391905 0.000000 1 O s + 12 0.376287 0.000000 1 O d 0 65 -0.373498 0.000000 5 C pz + 16 -0.358357 0.000000 2 O s 45 -0.335429 0.000000 4 O s + + Vector 198 Occ=0.000000D+00 E= 3.375822D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 111 -0.561864 0.000000 1 O s 133 0.546536 0.000000 2 O d -1 + 125 0.473960 0.000000 2 O s 122 0.442235 0.000000 1 O d 2 + 175 0.428237 0.000000 5 C d -1 110 0.391905 0.000000 1 O s + 120 0.376287 0.000000 1 O d 0 173 -0.373498 0.000000 5 C pz + 124 -0.358357 0.000000 2 O s 153 -0.335429 0.000000 4 O s + + Vector 199 Occ=0.000000D+00 E= 3.458473D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 153 0.976751 0.000000 4 O s 139 -0.668412 0.000000 3 O s + 210 -0.604518 0.000000 9 C py 212 -0.560245 0.000000 9 C d -2 + 152 -0.544741 0.000000 4 O s 160 -0.531600 0.000000 4 O d -2 + 188 -0.494081 0.000000 6 C d -2 138 0.483479 0.000000 3 O s + 150 -0.429223 0.000000 3 O d 2 207 -0.377209 0.000000 9 C py + + Vector 200 Occ=0.000000D+00 E= 3.458473D+00 + MO Center= -5.2D-01, -1.9D+00, -2.1D-03, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 -0.976751 0.000000 4 O s 31 0.668412 0.000000 3 O s + 102 0.604518 0.000000 9 C py 104 0.560245 0.000000 9 C d -2 + 44 0.544741 0.000000 4 O s 52 0.531600 0.000000 4 O d -2 + 80 0.494081 0.000000 6 C d -2 30 -0.483479 0.000000 3 O s + 42 0.429223 0.000000 3 O d 2 99 0.377209 0.000000 9 C py + + Vector 201 Occ=0.000000D+00 E= 3.487700D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.631742 0.000000 9 C d -1 147 0.565963 0.000000 3 O d -1 + 149 -0.487585 0.000000 3 O d 1 161 0.480015 0.000000 4 O d -1 + 135 -0.307655 0.000000 2 O d 1 163 0.284714 0.000000 4 O d 1 + 167 -0.278366 0.000000 5 C s 145 0.269079 0.000000 3 O pz + 177 -0.262732 0.000000 5 C d 1 181 0.259728 0.000000 6 C s + + Vector 202 Occ=0.000000D+00 E= 3.487700D+00 + MO Center= -7.7D-01, -2.2D+00, 8.6D-02, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 105 -0.631742 0.000000 9 C d -1 39 -0.565963 0.000000 3 O d -1 + 41 0.487585 0.000000 3 O d 1 53 -0.480015 0.000000 4 O d -1 + 27 0.307655 0.000000 2 O d 1 55 -0.284714 0.000000 4 O d 1 + 59 0.278366 0.000000 5 C s 37 -0.269079 0.000000 3 O pz + 69 0.262732 0.000000 5 C d 1 73 -0.259728 0.000000 6 C s + + Vector 203 Occ=0.000000D+00 E= 3.548030D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 111 -0.728070 0.000000 1 O s 135 -0.662434 0.000000 2 O d 1 + 177 -0.619521 0.000000 5 C d 1 118 -0.564463 0.000000 1 O d -2 + 193 0.423877 0.000000 7 H s 125 0.403840 0.000000 2 O s + 189 0.353992 0.000000 6 C d -1 110 0.347955 0.000000 1 O s + 121 -0.334311 0.000000 1 O d 1 173 -0.330215 0.000000 5 C pz + + Vector 204 Occ=0.000000D+00 E= 3.548030D+00 + MO Center= 1.2D+00, -1.1D+00, 1.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 3 -0.728070 0.000000 1 O s 27 -0.662434 0.000000 2 O d 1 + 69 -0.619521 0.000000 5 C d 1 10 -0.564463 0.000000 1 O d -2 + 85 0.423877 0.000000 7 H s 17 0.403840 0.000000 2 O s + 81 0.353992 0.000000 6 C d -1 2 0.347955 0.000000 1 O s + 13 -0.334311 0.000000 1 O d 1 65 -0.330215 0.000000 5 C pz + + Vector 205 Occ=0.000000D+00 E= 3.647715D+00 + MO Center= -9.7D-01, -1.4D+00, 8.0D-02, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 45 1.561458 0.000000 4 O s 56 -0.911644 0.000000 4 O d 2 + 97 -0.864941 0.000000 9 C s 50 -0.845340 0.000000 4 O py + 31 0.686896 0.000000 3 O s 96 -0.658146 0.000000 9 C s + 44 -0.540583 0.000000 4 O s 101 0.508142 0.000000 9 C px + 104 0.496609 0.000000 9 C d -2 54 -0.452363 0.000000 4 O d 0 + + Vector 206 Occ=0.000000D+00 E= 3.647715D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 153 -1.561458 0.000000 4 O s 164 0.911644 0.000000 4 O d 2 + 205 0.864941 0.000000 9 C s 158 0.845340 0.000000 4 O py + 139 -0.686896 0.000000 3 O s 204 0.658146 0.000000 9 C s + 152 0.540583 0.000000 4 O s 209 -0.508142 0.000000 9 C px + 212 -0.496609 0.000000 9 C d -2 162 0.452363 0.000000 4 O d 0 + + Vector 207 Occ=0.000000D+00 E= 3.682879D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 111 -1.682365 0.000000 1 O s 167 1.353358 0.000000 5 C s + 125 -0.908857 0.000000 2 O s 117 -0.778963 0.000000 1 O pz + 119 0.767580 0.000000 1 O d -1 166 0.638277 0.000000 5 C s + 120 -0.616268 0.000000 1 O d 0 110 0.578851 0.000000 1 O s + 172 0.562119 0.000000 5 C py 124 0.449174 0.000000 2 O s + + Vector 208 Occ=0.000000D+00 E= 3.682879D+00 + MO Center= 1.4D+00, -6.4D-01, -4.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 3 -1.682365 0.000000 1 O s 59 1.353358 0.000000 5 C s + 17 -0.908857 0.000000 2 O s 9 -0.778963 0.000000 1 O pz + 11 0.767580 0.000000 1 O d -1 58 0.638277 0.000000 5 C s + 12 -0.616268 0.000000 1 O d 0 2 0.578851 0.000000 1 O s + 64 0.562119 0.000000 5 C py 16 0.449174 0.000000 2 O s + + Vector 209 Occ=0.000000D+00 E= 3.719674D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 139 -1.169406 0.000000 3 O s 125 -1.157766 0.000000 2 O s + 134 -0.767648 0.000000 2 O d 0 131 0.638961 0.000000 2 O pz + 170 0.603830 0.000000 5 C pz 144 -0.603582 0.000000 3 O py + 207 -0.576592 0.000000 9 C py 150 0.547479 0.000000 3 O d 2 + 146 -0.424519 0.000000 3 O d -2 166 0.377552 0.000000 5 C s + + Vector 210 Occ=0.000000D+00 E= 3.719674D+00 + MO Center= 6.2D-02, -2.1D+00, 4.8D-01, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 1.169406 0.000000 3 O s 17 1.157766 0.000000 2 O s + 26 0.767648 0.000000 2 O d 0 23 -0.638961 0.000000 2 O pz + 62 -0.603830 0.000000 5 C pz 36 0.603582 0.000000 3 O py + 99 0.576592 0.000000 9 C py 42 -0.547479 0.000000 3 O d 2 + 38 0.424519 0.000000 3 O d -2 58 -0.377552 0.000000 5 C s + + Vector 211 Occ=0.000000D+00 E= 3.756135D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 139 1.327574 0.000000 3 O s 125 -1.166493 0.000000 2 O s + 134 -0.719027 0.000000 2 O d 0 144 0.636010 0.000000 3 O py + 131 0.605679 0.000000 2 O pz 170 0.570781 0.000000 5 C pz + 207 0.556716 0.000000 9 C py 175 0.554223 0.000000 5 C d -1 + 212 -0.533568 0.000000 9 C d -2 146 0.515271 0.000000 3 O d -2 + + Vector 212 Occ=0.000000D+00 E= 3.756135D+00 + MO Center= 1.0D-01, -2.1D+00, 3.8D-01, r^2= 4.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 1.327574 0.000000 3 O s 17 -1.166493 0.000000 2 O s + 26 -0.719027 0.000000 2 O d 0 36 0.636010 0.000000 3 O py + 23 0.605679 0.000000 2 O pz 62 0.570781 0.000000 5 C pz + 99 0.556716 0.000000 9 C py 67 0.554223 0.000000 5 C d -1 + 104 -0.533568 0.000000 9 C d -2 38 0.515271 0.000000 3 O d -2 + + Vector 213 Occ=0.000000D+00 E= 3.821347D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 205 0.986799 0.000000 9 C s 139 -0.721540 0.000000 3 O s + 133 0.618097 0.000000 2 O d -1 216 -0.582088 0.000000 9 C d 2 + 176 -0.567816 0.000000 5 C d 0 167 -0.559508 0.000000 5 C s + 125 0.543205 0.000000 2 O s 175 0.539344 0.000000 5 C d -1 + 111 0.483596 0.000000 1 O s 146 -0.467782 0.000000 3 O d -2 + + Vector 214 Occ=0.000000D+00 E= 3.821347D+00 + MO Center= 4.5D-01, -1.5D+00, 2.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 97 -0.986799 0.000000 9 C s 31 0.721540 0.000000 3 O s + 25 -0.618097 0.000000 2 O d -1 108 0.582088 0.000000 9 C d 2 + 68 0.567816 0.000000 5 C d 0 59 0.559508 0.000000 5 C s + 17 -0.543205 0.000000 2 O s 67 -0.539344 0.000000 5 C d -1 + 3 -0.483596 0.000000 1 O s 38 0.467782 0.000000 3 O d -2 + + Vector 215 Occ=0.000000D+00 E= 3.839691D+00 + MO Center= -1.1D-01, -1.7D+00, 1.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 1.628470 0.000000 5 C s 73 -1.543136 0.000000 6 C s + 97 1.045393 0.000000 9 C s 17 -0.864582 0.000000 2 O s + 108 -0.766846 0.000000 9 C d 2 3 -0.661951 0.000000 1 O s + 45 -0.648686 0.000000 4 O s 68 0.579707 0.000000 5 C d 0 + 31 -0.541620 0.000000 3 O s 52 0.539980 0.000000 4 O d -2 + + Vector 216 Occ=0.000000D+00 E= 3.839691D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 167 1.628470 0.000000 5 C s 181 -1.543136 0.000000 6 C s + 205 1.045393 0.000000 9 C s 125 -0.864582 0.000000 2 O s + 216 -0.766846 0.000000 9 C d 2 111 -0.661951 0.000000 1 O s + 153 -0.648686 0.000000 4 O s 176 0.579707 0.000000 5 C d 0 + 139 -0.541620 0.000000 3 O s 160 0.539980 0.000000 4 O d -2 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 3 3 4 5 6 4 5 6 4 + overlap 1.012 0.232 0.281 0.313 0.317 0.334 0.231 0.224 0.239 0.007 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 6 6 4 5 15 17 17 18 19 20 + overlap 0.007 0.007 0.006 0.007 1.013 0.224 0.268 0.316 0.367 0.288 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 18 19 20 18 19 20 18 19 29 31 + overlap 0.226 0.263 0.189 0.002 0.010 0.013 0.010 0.002 1.013 0.217 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 32 33 34 32 34 33 + overlap 0.243 0.346 0.319 0.312 0.242 0.215 0.223 0.009 0.008 0.005 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 34 33 43 45 45 46 47 48 46 47 + overlap 0.006 0.009 1.012 0.237 0.280 0.363 0.290 0.308 0.260 0.194 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 48 46 48 47 48 47 57 58 59 60 + overlap 0.222 0.009 0.009 0.005 0.003 0.009 1.018 0.172 0.102 0.164 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 18 19 6 4 19 17 18 6 + overlap 0.199 0.213 0.089 0.114 0.093 0.014 0.027 0.021 0.025 0.009 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 73 73 99 + overlap 1.021 0.154 0.493 0.207 0.203 0.195 0.147 0.105 0.074 0.006 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 75 76 48 74 85 86 98 72 90 90 + overlap 0.004 0.008 0.004 0.006 0.182 0.126 0.004 0.007 0.006 0.179 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 76 74 75 72 95 96 96 98 99 100 + overlap 0.118 0.006 0.006 0.008 1.017 0.172 0.082 0.202 0.214 0.160 + + + alpha 101 102 103 104 105 106 107 108 + beta 46 33 100 46 34 31 34 73 + overlap 0.150 0.073 0.094 0.020 0.024 0.007 0.011 0.029 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -27.000000 -27.000000 52.000000 + + 1 1 0 0 -0.763479 -14.337893 -14.337893 27.912307 + 1 0 1 0 5.672305 88.385817 88.385817 -171.099329 + 1 0 0 1 -0.347049 0.203119 0.203119 -0.753286 + + 2 2 0 0 -49.228933 -186.490763 -186.490763 323.752592 + 2 1 1 0 -7.116172 -31.635519 -31.635519 56.154865 + 2 1 0 1 0.206995 1.189753 1.189753 -2.172512 + 2 0 2 0 -59.788839 -407.628575 -407.628575 755.468312 + 2 0 1 1 1.619665 -2.255634 -2.255634 6.130934 + 2 0 0 2 -36.790238 -58.190169 -58.190169 79.590099 + + force mos in atomic + + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + Ra user specified 9 23 4s3p2d + O cc-pvdz 6 14 3s2p1d + C cc-pvdz 6 14 3s2p1d + H cc-pvdz 3 5 2s1p + bqRa user specified 9 23 4s3p2d + bqO cc-pvdz 6 14 3s2p1d + bqC cc-pvdz 6 14 3s2p1d + bqH cc-pvdz 3 5 2s1p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 10 + No. of electrons : 54 + Alpha electrons : 27 + Beta electrons : 27 + Charge : -2 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 131 + number of shells: 57 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqRa 2.15 123 12.0 590 + O 0.60 49 13.0 434 + C 0.70 49 13.0 434 + H 0.35 45 15.0 434 + Grid pruning is: on + Number of quadrature shells: 556 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + Performing spin-orbit DFT (SO-DFT) calculations + ----------------------------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -413.05168073 + + Renormalizing density from 52.00 to 54 + + Non-variational initial energy + ------------------------------ + + Total energy = -425.316511 + 1-e energy = -1167.352897 + 2-e energy = 461.091867 + HOMO = 0.219524 + LUMO = 0.232719 + + Time prior to 1st pass: 149.2 + + Grid_pts file = ./bsse_sodft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 60 Max. recs in file = 8496331 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.43 25427214 + Stack Space remaining (MW): 26.07 26073260 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -411.8204529859 -6.93D+02 5.45D-02 3.96D+00 155.9 + 5.45D-02 3.96D+00 + d= 0,ls=0.0,diis 2 -407.1767056390 4.64D+00 1.78D-02 2.92D+01 162.2 + 1.78D-02 2.92D+01 + d= 0,ls=0.0,diis 3 -412.6036336177 -5.43D+00 8.93D-03 2.88D+00 168.5 + 8.93D-03 2.88D+00 + d= 0,ls=0.0,diis 4 -412.9039914578 -3.00D-01 5.26D-03 1.60D+00 174.8 + 5.26D-03 1.60D+00 + d= 0,ls=0.0,diis 5 -413.1939196824 -2.90D-01 2.54D-03 2.65D-01 181.2 + 2.54D-03 2.65D-01 + d= 0,ls=0.0,diis 6 -413.2442087597 -5.03D-02 3.24D-03 2.15D-02 187.5 + 3.24D-03 2.15D-02 + d= 0,ls=0.5,diis 7 -413.2461999355 -1.99D-03 2.05D-04 1.32D-02 194.0 + 2.05D-04 1.32D-02 + d= 0,ls=0.0,diis 8 -413.2481142019 -1.91D-03 1.88D-03 3.85D-03 200.3 + 1.88D-03 3.85D-03 + d= 0,ls=0.0,diis 9 -413.2492247556 -1.11D-03 3.47D-04 3.99D-04 206.7 + 3.47D-04 3.99D-04 + d= 0,ls=0.0,diis 10 -413.2493381595 -1.13D-04 4.67D-05 3.68D-05 213.1 + 4.67D-05 3.68D-05 + d= 0,ls=0.0,diis 11 -413.2493455679 -7.41D-06 2.47D-05 6.50D-06 219.5 + 2.47D-05 6.50D-06 + d= 0,ls=0.0,diis 12 -413.2493459958 -4.28D-07 2.73D-05 4.27D-06 225.9 + 2.73D-05 4.27D-06 + d= 0,ls=0.0,diis 13 -413.2493469758 -9.80D-07 3.77D-06 8.07D-08 232.2 + 3.77D-06 8.07D-08 + + + Total SO-DFT energy = -413.249346986125 + One electron energy = -1148.766142600438 + Coulomb energy = 503.187677179615 + Exchange-Corr. energy = -48.615399970433 + Nuclear repulsion energy = 280.944518405131 + + Numeric. integr. density = 53.999995611915 + + Total iterative time = 89.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.821622D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 183 1.006338 0.000000 4 O s + + Vector 2 Occ=1.000000D+00 E=-1.821622D+01 + MO Center= -1.5D+00, -3.4D+00, 2.4D-02, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 52 1.006338 0.000000 4 O s + + Vector 3 Occ=1.000000D+00 E=-1.820946D+01 + MO Center= 1.5D+00, -1.1D+00, 1.2D+00, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 38 -1.006328 0.000000 3 O s + + Vector 4 Occ=1.000000D+00 E=-1.820946D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 169 1.006328 0.000000 3 O s + + Vector 5 Occ=1.000000D+00 E=-1.820681D+01 + MO Center= 1.7D+00, -3.4D-01, -8.5D-01, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 24 1.006142 0.000000 2 O s + + Vector 6 Occ=1.000000D+00 E=-1.820681D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 155 -1.006142 0.000000 2 O s + + Vector 7 Occ=1.000000D+00 E=-1.820165D+01 + MO Center= -1.2D+00, -1.2D+00, 1.4D-01, r^2= 1.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 66 -1.006111 0.000000 5 O s + + Vector 8 Occ=1.000000D+00 E=-1.820165D+01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 197 1.006111 0.000000 5 O s + + Vector 9 Occ=1.000000D+00 E=-9.517698D+00 + MO Center= -7.8D-01, -2.4D+00, -7.7D-02, r^2= 2.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 118 -1.008457 0.000000 10 C s + + Vector 10 Occ=1.000000D+00 E=-9.517698D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 249 1.008457 0.000000 10 C s + + Vector 11 Occ=1.000000D+00 E=-9.511354D+00 + MO Center= 1.5D+00, -1.3D+00, 1.8D-02, r^2= 2.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 80 -1.008768 0.000000 6 C s + + Vector 12 Occ=1.000000D+00 E=-9.511354D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 211 1.008768 0.000000 6 C s + + Vector 13 Occ=1.000000D+00 E=-9.446048D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 225 1.010253 0.000000 7 C s 226 0.027270 0.000000 7 C s + + Vector 14 Occ=1.000000D+00 E=-9.446048D+00 + MO Center= 7.2D-01, -2.5D+00, -4.8D-01, r^2= 2.8D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 94 -1.010253 0.000000 7 C s 95 -0.027270 0.000000 7 C s + + Vector 15 Occ=1.000000D+00 E=-5.939489D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 184 -0.311781 0.000000 4 O s 185 -0.277790 0.000000 4 O s + 250 -0.247396 0.000000 10 C s 198 -0.153784 0.000000 5 O s + 199 -0.149367 0.000000 5 O s 251 -0.121470 0.000000 10 C s + 187 -0.115569 0.000000 4 O py 170 -0.098765 0.000000 3 O s + 212 -0.096111 0.000000 6 C s 252 0.095106 0.000000 10 C px + + Vector 16 Occ=1.000000D+00 E=-5.939489D-01 + MO Center= -8.5D-01, -2.5D+00, 3.9D-02, r^2= 2.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 53 -0.311781 0.000000 4 O s 54 -0.277790 0.000000 4 O s + 119 -0.247396 0.000000 10 C s 67 -0.153784 0.000000 5 O s + 68 -0.149367 0.000000 5 O s 120 -0.121470 0.000000 10 C s + 56 -0.115569 0.000000 4 O py 39 -0.098765 0.000000 3 O s + 81 -0.096111 0.000000 6 C s 121 0.095106 0.000000 10 C px + + Vector 17 Occ=1.000000D+00 E=-5.790720D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 170 0.282535 0.000000 3 O s 171 0.258484 0.000000 3 O s + 212 0.250249 0.000000 6 C s 156 0.202923 0.000000 2 O s + 157 0.194762 0.000000 2 O s 184 -0.133687 0.000000 4 O s + 174 -0.123724 0.000000 3 O pz 213 0.122406 0.000000 6 C s + 185 -0.116192 0.000000 4 O s 250 -0.083167 0.000000 10 C s + + Vector 18 Occ=1.000000D+00 E=-5.790720D-01 + MO Center= 1.2D+00, -1.2D+00, 3.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 39 0.282535 0.000000 3 O s 40 0.258484 0.000000 3 O s + 81 0.250249 0.000000 6 C s 25 0.202923 0.000000 2 O s + 26 0.194762 0.000000 2 O s 53 -0.133687 0.000000 4 O s + 43 -0.123724 0.000000 3 O pz 82 0.122406 0.000000 6 C s + 54 -0.116192 0.000000 4 O s 119 -0.083167 0.000000 10 C s + + Vector 19 Occ=1.000000D+00 E=-4.882599D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 156 -0.340334 0.000000 2 O s 157 -0.326410 0.000000 2 O s + 170 0.268612 0.000000 3 O s 216 0.257379 0.000000 6 C pz + 171 0.246439 0.000000 3 O s 215 -0.095947 0.000000 6 C py + 159 0.090616 0.000000 2 O py 174 -0.083618 0.000000 3 O pz + 160 -0.063100 0.000000 2 O pz 219 0.050366 0.000000 6 C pz + + Vector 20 Occ=1.000000D+00 E=-4.882599D-01 + MO Center= 1.6D+00, -8.2D-01, -7.7D-02, r^2= 1.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 25 -0.340334 0.000000 2 O s 26 -0.326410 0.000000 2 O s + 39 0.268612 0.000000 3 O s 85 0.257379 0.000000 6 C pz + 40 0.246439 0.000000 3 O s 84 -0.095947 0.000000 6 C py + 28 0.090616 0.000000 2 O py 43 -0.083618 0.000000 3 O pz + 29 -0.063100 0.000000 2 O pz 88 0.050366 0.000000 6 C pz + + Vector 21 Occ=1.000000D+00 E=-4.860945D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 198 0.371779 0.000000 5 O s 199 0.360419 0.000000 5 O s + 253 0.263625 0.000000 10 C py 184 -0.212025 0.000000 4 O s + 185 -0.191449 0.000000 4 O s 201 -0.113322 0.000000 5 O py + 250 0.068672 0.000000 10 C s 186 -0.051638 0.000000 4 O px + 256 0.051292 0.000000 10 C py 200 0.047187 0.000000 5 O px + + Vector 22 Occ=1.000000D+00 E=-4.860945D-01 + MO Center= -1.1D+00, -1.8D+00, 5.3D-02, r^2= 1.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 67 0.371779 0.000000 5 O s 68 0.360419 0.000000 5 O s + 122 0.263625 0.000000 10 C py 53 -0.212025 0.000000 4 O s + 54 -0.191449 0.000000 4 O s 70 -0.113322 0.000000 5 O py + 119 0.068672 0.000000 10 C s 55 -0.051638 0.000000 4 O px + 125 0.051292 0.000000 10 C py 69 0.047187 0.000000 5 O px + + Vector 23 Occ=1.000000D+00 E=-3.236732D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 226 0.357824 0.000000 7 C s 227 0.178135 0.000000 7 C s + 239 0.160718 0.000000 8 H s 252 0.158814 0.000000 10 C px + 244 0.158360 0.000000 9 H s 215 -0.147815 0.000000 6 C py + 199 -0.094715 0.000000 5 O s 157 -0.093226 0.000000 2 O s + 171 -0.084139 0.000000 3 O s 156 -0.082695 0.000000 2 O s + + Vector 24 Occ=1.000000D+00 E=-3.236732D-01 + MO Center= 6.6D-01, -2.3D+00, -4.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 95 0.357824 0.000000 7 C s 96 0.178135 0.000000 7 C s + 108 0.160718 0.000000 8 H s 121 0.158814 0.000000 10 C px + 113 0.158360 0.000000 9 H s 84 -0.147815 0.000000 6 C py + 68 -0.094715 0.000000 5 O s 26 -0.093226 0.000000 2 O s + 40 -0.084139 0.000000 3 O s 25 -0.082695 0.000000 2 O s + + Vector 25 Occ=1.000000D+00 E=-1.239746D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 228 -0.276945 0.000000 7 C px 250 0.213285 0.000000 10 C s + 212 -0.200885 0.000000 6 C s 213 -0.170720 0.000000 6 C s + 185 -0.170342 0.000000 4 O s 252 0.169123 0.000000 10 C px + 215 0.169081 0.000000 6 C py 157 0.156115 0.000000 2 O s + 171 0.134695 0.000000 3 O s 186 0.134135 0.000000 4 O px + + Vector 26 Occ=1.000000D+00 E=-1.239746D-01 + MO Center= 3.3D-01, -2.1D+00, -1.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 97 -0.276945 0.000000 7 C px 119 0.213285 0.000000 10 C s + 81 -0.200885 0.000000 6 C s 82 -0.170720 0.000000 6 C s + 54 -0.170342 0.000000 4 O s 121 0.169123 0.000000 10 C px + 84 0.169081 0.000000 6 C py 26 0.156115 0.000000 2 O s + 40 0.134695 0.000000 3 O s 55 0.134135 0.000000 4 O px + + Vector 27 Occ=1.000000D+00 E=-9.474681D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 229 -0.260526 0.000000 7 C py 239 0.206089 0.000000 8 H s + 212 -0.176806 0.000000 6 C s 244 0.171242 0.000000 9 H s + 199 0.166855 0.000000 5 O s 230 -0.157418 0.000000 7 C pz + 250 -0.152943 0.000000 10 C s 171 0.142276 0.000000 3 O s + 214 0.135443 0.000000 6 C px 228 0.123456 0.000000 7 C px + + Vector 28 Occ=1.000000D+00 E=-9.474681D-02 + MO Center= 6.5D-01, -2.1D+00, -2.1D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 98 0.260526 0.000000 7 C py 108 -0.206089 0.000000 8 H s + 81 0.176806 0.000000 6 C s 113 -0.171242 0.000000 9 H s + 68 -0.166855 0.000000 5 O s 99 0.157418 0.000000 7 C pz + 119 0.152943 0.000000 10 C s 40 -0.142276 0.000000 3 O s + 83 -0.135443 0.000000 6 C px 97 -0.123456 0.000000 7 C px + + Vector 29 Occ=1.000000D+00 E=-6.655840D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 230 -0.314493 0.000000 7 C pz 244 0.241457 0.000000 9 H s + 239 -0.234001 0.000000 8 H s 254 -0.188380 0.000000 10 C pz + 229 0.180019 0.000000 7 C py 240 -0.144037 0.000000 8 H s + 245 0.122273 0.000000 9 H s 188 -0.116059 0.000000 4 O pz + 157 -0.111817 0.000000 2 O s 257 -0.102619 0.000000 10 C pz + + Vector 30 Occ=1.000000D+00 E=-6.655840D-02 + MO Center= 5.2D-01, -2.4D+00, -4.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 99 0.314493 0.000000 7 C pz 113 -0.241457 0.000000 9 H s + 108 0.234001 0.000000 8 H s 123 0.188380 0.000000 10 C pz + 98 -0.180019 0.000000 7 C py 109 0.144037 0.000000 8 H s + 114 -0.122273 0.000000 9 H s 57 0.116059 0.000000 4 O pz + 26 0.111817 0.000000 2 O s 126 0.102619 0.000000 10 C pz + + Vector 31 Occ=1.000000D+00 E=-4.534913D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 187 -0.348246 0.000000 4 O py 252 0.257358 0.000000 10 C px + 185 0.236348 0.000000 4 O s 190 -0.221461 0.000000 4 O py + 214 -0.167012 0.000000 6 C px 201 0.159098 0.000000 5 O py + 184 0.151244 0.000000 4 O s 199 0.143604 0.000000 5 O s + 250 -0.136037 0.000000 10 C s 172 -0.106388 0.000000 3 O px + + Vector 32 Occ=1.000000D+00 E=-4.534913D-02 + MO Center= -5.6D-01, -2.5D+00, 2.0D-02, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 56 -0.348246 0.000000 4 O py 121 0.257358 0.000000 10 C px + 54 0.236348 0.000000 4 O s 59 -0.221461 0.000000 4 O py + 83 -0.167012 0.000000 6 C px 70 0.159098 0.000000 5 O py + 53 0.151244 0.000000 4 O s 68 0.143604 0.000000 5 O s + 119 -0.136037 0.000000 10 C s 41 -0.106388 0.000000 3 O px + + Vector 33 Occ=1.000000D+00 E=-3.365602D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 174 -0.294332 0.000000 3 O pz 215 0.248361 0.000000 6 C py + 160 0.242459 0.000000 2 O pz 171 -0.225266 0.000000 3 O s + 157 -0.193841 0.000000 2 O s 177 -0.163329 0.000000 3 O pz + 213 0.152083 0.000000 6 C s 201 0.149132 0.000000 5 O py + 199 0.138890 0.000000 5 O s 163 0.138589 0.000000 2 O pz + + Vector 34 Occ=1.000000D+00 E=-3.365602D-02 + MO Center= 9.2D-01, -1.3D+00, 2.2D-01, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 43 0.294332 0.000000 3 O pz 84 -0.248361 0.000000 6 C py + 29 -0.242459 0.000000 2 O pz 40 0.225266 0.000000 3 O s + 26 0.193841 0.000000 2 O s 46 0.163329 0.000000 3 O pz + 82 -0.152083 0.000000 6 C s 70 -0.149132 0.000000 5 O py + 68 -0.138890 0.000000 5 O s 32 -0.138589 0.000000 2 O pz + + Vector 35 Occ=1.000000D+00 E=-4.323725D-03 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 216 0.250663 0.000000 6 C pz 174 -0.242081 0.000000 3 O pz + 159 0.213779 0.000000 2 O py 157 0.177996 0.000000 2 O s + 253 0.177332 0.000000 10 C py 186 -0.171844 0.000000 4 O px + 254 -0.169148 0.000000 10 C pz 160 -0.158177 0.000000 2 O pz + 171 -0.156346 0.000000 3 O s 188 -0.148590 0.000000 4 O pz + + Vector 36 Occ=1.000000D+00 E=-4.323725D-03 + MO Center= 4.2D-01, -1.4D+00, 8.4D-02, r^2= 4.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 85 0.250663 0.000000 6 C pz 43 -0.242081 0.000000 3 O pz + 28 0.213779 0.000000 2 O py 26 0.177996 0.000000 2 O s + 122 0.177332 0.000000 10 C py 55 -0.171844 0.000000 4 O px + 123 -0.169148 0.000000 10 C pz 29 -0.158177 0.000000 2 O pz + 40 -0.156346 0.000000 3 O s 57 -0.148590 0.000000 4 O pz + + Vector 37 Occ=1.000000D+00 E= 1.497996D-03 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 201 -0.307452 0.000000 5 O py 253 0.294355 0.000000 10 C py + 199 -0.201609 0.000000 5 O s 186 -0.192933 0.000000 4 O px + 187 -0.170738 0.000000 4 O py 188 0.162443 0.000000 4 O pz + 204 -0.154939 0.000000 5 O py 160 0.146345 0.000000 2 O pz + 200 0.145326 0.000000 5 O px 140 0.141807 0.000000 1 bq py + + Vector 38 Occ=1.000000D+00 E= 1.497996D-03 + MO Center= -6.1D-01, -1.8D+00, 3.8D-02, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 70 0.307452 0.000000 5 O py 122 -0.294355 0.000000 10 C py + 68 0.201609 0.000000 5 O s 55 0.192933 0.000000 4 O px + 56 0.170738 0.000000 4 O py 57 -0.162443 0.000000 4 O pz + 73 0.154939 0.000000 5 O py 29 -0.146345 0.000000 2 O pz + 69 -0.145326 0.000000 5 O px 9 -0.141807 0.000000 1 bq py + + Vector 39 Occ=1.000000D+00 E= 1.551238D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 172 -0.217403 0.000000 3 O px 214 -0.210453 0.000000 6 C px + 174 -0.196486 0.000000 3 O pz 216 0.185095 0.000000 6 C pz + 159 0.182908 0.000000 2 O py 188 0.180281 0.000000 4 O pz + 254 0.176659 0.000000 10 C pz 244 0.175444 0.000000 9 H s + 230 -0.157673 0.000000 7 C pz 158 -0.143367 0.000000 2 O px + + Vector 40 Occ=1.000000D+00 E= 1.551238D-02 + MO Center= 7.8D-01, -1.6D+00, 3.0D-02, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 41 -0.217403 0.000000 3 O px 83 -0.210453 0.000000 6 C px + 43 -0.196486 0.000000 3 O pz 85 0.185095 0.000000 6 C pz + 28 0.182908 0.000000 2 O py 57 0.180281 0.000000 4 O pz + 123 0.176659 0.000000 10 C pz 113 0.175444 0.000000 9 H s + 99 -0.157673 0.000000 7 C pz 27 -0.143367 0.000000 2 O px + + Vector 41 Occ=1.000000D+00 E= 2.872007D-02 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 188 -0.220092 0.000000 4 O pz 214 -0.196104 0.000000 6 C px + 239 0.194547 0.000000 8 H s 158 -0.189932 0.000000 2 O px + 172 -0.177990 0.000000 3 O px 254 -0.162953 0.000000 10 C pz + 230 0.159458 0.000000 7 C pz 244 -0.148516 0.000000 9 H s + 240 0.148076 0.000000 8 H s 252 -0.144162 0.000000 10 C px + + Vector 42 Occ=1.000000D+00 E= 2.872007D-02 + MO Center= 4.2D-01, -2.0D+00, -4.5D-02, r^2= 4.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 57 0.220092 0.000000 4 O pz 83 0.196104 0.000000 6 C px + 108 -0.194547 0.000000 8 H s 27 0.189932 0.000000 2 O px + 41 0.177990 0.000000 3 O px 123 0.162953 0.000000 10 C pz + 99 -0.159458 0.000000 7 C pz 113 0.148516 0.000000 9 H s + 109 -0.148076 0.000000 8 H s 121 0.144162 0.000000 10 C px + + Vector 43 Occ=1.000000D+00 E= 1.277726D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 202 0.340114 0.000000 5 O pz 158 0.296330 0.000000 2 O px + 188 -0.294409 0.000000 4 O pz 172 -0.276072 0.000000 3 O px + 205 0.248492 0.000000 5 O pz 191 -0.231421 0.000000 4 O pz + 161 0.219438 0.000000 2 O px 175 -0.209223 0.000000 3 O px + 141 0.208251 0.000000 1 bq pz 144 -0.173321 0.000000 1 bq pz + + Vector 44 Occ=1.000000D+00 E= 1.277726D-01 + MO Center= 1.7D-02, -1.4D+00, 6.0D-02, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 71 0.340114 0.000000 5 O pz 27 0.296330 0.000000 2 O px + 57 -0.294409 0.000000 4 O pz 41 -0.276072 0.000000 3 O px + 74 0.248492 0.000000 5 O pz 60 -0.231421 0.000000 4 O pz + 30 0.219438 0.000000 2 O px 44 -0.209223 0.000000 3 O px + 10 0.208251 0.000000 1 bq pz 13 -0.173321 0.000000 1 bq pz + + Vector 45 Occ=1.000000D+00 E= 1.326560D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -0.492710 0.000000 7 C s 186 0.323771 0.000000 4 O px + 189 0.230853 0.000000 4 O px 187 -0.195362 0.000000 4 O py + 159 -0.192767 0.000000 2 O py 173 -0.187019 0.000000 3 O py + 158 -0.171134 0.000000 2 O px 240 0.158873 0.000000 8 H s + 135 -0.149306 0.000000 1 bq s 200 0.149245 0.000000 5 O px + + Vector 46 Occ=1.000000D+00 E= 1.326560D-01 + MO Center= -3.9D-03, -1.9D+00, -4.7D-02, r^2= 5.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 0.492710 0.000000 7 C s 55 -0.323771 0.000000 4 O px + 58 -0.230853 0.000000 4 O px 56 0.195362 0.000000 4 O py + 28 0.192767 0.000000 2 O py 42 0.187019 0.000000 3 O py + 27 0.171134 0.000000 2 O px 109 -0.158873 0.000000 8 H s + 4 0.149306 0.000000 1 bq s 69 -0.149245 0.000000 5 O px + + Vector 47 Occ=1.000000D+00 E= 1.431357D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 202 -0.341876 0.000000 5 O pz 158 0.322128 0.000000 2 O px + 172 -0.314189 0.000000 3 O px 205 -0.242152 0.000000 5 O pz + 161 0.236597 0.000000 2 O px 188 0.234889 0.000000 4 O pz + 175 -0.232228 0.000000 3 O px 191 0.185711 0.000000 4 O pz + 173 0.134608 0.000000 3 O py 159 -0.115427 0.000000 2 O py + + Vector 48 Occ=1.000000D+00 E= 1.431357D-01 + MO Center= 3.5D-01, -1.2D+00, 1.1D-01, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 71 -0.341876 0.000000 5 O pz 27 0.322128 0.000000 2 O px + 41 -0.314189 0.000000 3 O px 74 -0.242152 0.000000 5 O pz + 30 0.236597 0.000000 2 O px 57 0.234889 0.000000 4 O pz + 44 -0.232228 0.000000 3 O px 60 0.185711 0.000000 4 O pz + 42 0.134608 0.000000 3 O py 28 -0.115427 0.000000 2 O py + + Vector 49 Occ=1.000000D+00 E= 1.471219D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 173 -0.342847 0.000000 3 O py 200 -0.285487 0.000000 5 O px + 143 -0.256344 0.000000 1 bq py 176 -0.244896 0.000000 3 O py + 228 -0.239036 0.000000 7 C px 231 -0.221924 0.000000 7 C px + 186 -0.213246 0.000000 4 O px 159 -0.209461 0.000000 2 O py + 203 -0.192292 0.000000 5 O px 142 -0.153332 0.000000 1 bq px + + Vector 50 Occ=1.000000D+00 E= 1.471219D-01 + MO Center= 3.6D-01, -1.4D+00, 2.8D-01, r^2= 4.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 42 0.342847 0.000000 3 O py 69 0.285487 0.000000 5 O px + 12 0.256344 0.000000 1 bq py 45 0.244896 0.000000 3 O py + 97 0.239036 0.000000 7 C px 100 0.221924 0.000000 7 C px + 55 0.213246 0.000000 4 O px 28 0.209461 0.000000 2 O py + 72 0.192292 0.000000 5 O px 11 0.153332 0.000000 1 bq px + + Vector 51 Occ=1.000000D+00 E= 1.684639D-01 + MO Center= 1.3D+00, -8.2D-01, -9.3D-03, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 29 -0.396463 0.000000 2 O pz 42 0.354617 0.000000 3 O py + 32 -0.289039 0.000000 2 O pz 45 0.259244 0.000000 3 O py + 28 -0.216810 0.000000 2 O py 13 -0.173188 0.000000 1 bq pz + 31 -0.157522 0.000000 2 O py 43 -0.154382 0.000000 3 O pz + 69 -0.144325 0.000000 5 O px 41 0.128559 0.000000 3 O px + + Vector 52 Occ=1.000000D+00 E= 1.684639D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 160 0.396463 0.000000 2 O pz 173 -0.354617 0.000000 3 O py + 163 0.289039 0.000000 2 O pz 176 -0.259244 0.000000 3 O py + 159 0.216810 0.000000 2 O py 144 0.173188 0.000000 1 bq pz + 162 0.157522 0.000000 2 O py 174 0.154382 0.000000 3 O pz + 200 0.144325 0.000000 5 O px 172 -0.128559 0.000000 3 O px + + Vector 53 Occ=1.000000D+00 E= 1.699981D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 200 0.416159 0.000000 5 O px 203 0.290784 0.000000 5 O px + 201 0.262849 0.000000 5 O py 187 0.260904 0.000000 4 O py + 186 -0.226194 0.000000 4 O px 190 0.202666 0.000000 4 O py + 189 -0.178810 0.000000 4 O px 204 0.176902 0.000000 5 O py + 159 -0.159819 0.000000 2 O py 142 0.156102 0.000000 1 bq px + + Vector 54 Occ=1.000000D+00 E= 1.699981D-01 + MO Center= -8.2D-01, -1.7D+00, 2.1D-03, r^2= 3.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 69 0.416159 0.000000 5 O px 72 0.290784 0.000000 5 O px + 70 0.262849 0.000000 5 O py 56 0.260904 0.000000 4 O py + 55 -0.226194 0.000000 4 O px 59 0.202666 0.000000 4 O py + 58 -0.178810 0.000000 4 O px 73 0.176902 0.000000 5 O py + 28 -0.159819 0.000000 2 O py 11 0.156102 0.000000 1 bq px + + Vector 55 Occ=0.000000D+00 E= 1.857671D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 -1.671867 0.000000 1 bq py 135 -1.320855 0.000000 1 bq s + 140 0.987563 0.000000 1 bq py 133 0.624912 0.000000 1 bq s + 142 0.452481 0.000000 1 bq px 137 0.326744 0.000000 1 bq py + 139 -0.271697 0.000000 1 bq px 132 0.230036 0.000000 1 bq s + 134 0.193712 0.000000 1 bq s 154 0.139602 0.000000 1 bq d 2 + + Vector 56 Occ=0.000000D+00 E= 1.857671D-01 + MO Center= -8.6D-01, 3.8D+00, 3.0D-02, r^2= 1.3D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 1.671867 0.000000 1 bq py 4 1.320855 0.000000 1 bq s + 9 -0.987563 0.000000 1 bq py 2 -0.624912 0.000000 1 bq s + 11 -0.452481 0.000000 1 bq px 6 -0.326744 0.000000 1 bq py + 8 0.271697 0.000000 1 bq px 1 -0.230036 0.000000 1 bq s + 3 -0.193712 0.000000 1 bq s 23 -0.139602 0.000000 1 bq d 2 + + Vector 57 Occ=0.000000D+00 E= 2.022515D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 144 -1.578783 0.000000 1 bq pz 142 -1.210734 0.000000 1 bq px + 141 0.870508 0.000000 1 bq pz 139 0.708343 0.000000 1 bq px + 143 -0.345587 0.000000 1 bq py 138 0.289772 0.000000 1 bq pz + 151 -0.246317 0.000000 1 bq d -1 136 0.235984 0.000000 1 bq px + 150 -0.231418 0.000000 1 bq d -2 140 0.184516 0.000000 1 bq py + + Vector 58 Occ=0.000000D+00 E= 2.022515D-01 + MO Center= -4.7D-01, 2.1D+00, -2.4D-01, r^2= 2.2D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 13 -1.578783 0.000000 1 bq pz 11 -1.210734 0.000000 1 bq px + 10 0.870508 0.000000 1 bq pz 8 0.708343 0.000000 1 bq px + 12 -0.345587 0.000000 1 bq py 7 0.289772 0.000000 1 bq pz + 20 -0.246317 0.000000 1 bq d -1 5 0.235984 0.000000 1 bq px + 19 -0.231418 0.000000 1 bq d -2 9 0.184516 0.000000 1 bq py + + Vector 59 Occ=0.000000D+00 E= 2.040599D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 142 -1.596633 0.000000 1 bq px 144 1.262949 0.000000 1 bq pz + 139 0.953033 0.000000 1 bq px 141 -0.708249 0.000000 1 bq pz + 136 0.317341 0.000000 1 bq px 150 -0.292656 0.000000 1 bq d -2 + 143 -0.277198 0.000000 1 bq py 138 -0.235325 0.000000 1 bq pz + 151 0.192803 0.000000 1 bq d -1 135 -0.149699 0.000000 1 bq s + + Vector 60 Occ=0.000000D+00 E= 2.040599D-01 + MO Center= -3.2D-01, 2.2D+00, -1.3D-01, r^2= 2.2D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 1.596633 0.000000 1 bq px 13 -1.262949 0.000000 1 bq pz + 8 -0.953033 0.000000 1 bq px 10 0.708249 0.000000 1 bq pz + 5 -0.317341 0.000000 1 bq px 19 0.292656 0.000000 1 bq d -2 + 12 0.277198 0.000000 1 bq py 7 0.235325 0.000000 1 bq pz + 20 -0.192803 0.000000 1 bq d -1 4 0.149699 0.000000 1 bq s + + Vector 61 Occ=0.000000D+00 E= 2.458293D-01 + MO Center= -4.3D-02, 4.1D-01, -9.1D-02, r^2= 1.9D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 -1.582566 0.000000 1 bq s 12 1.504011 0.000000 1 bq py + 9 -1.093949 0.000000 1 bq py 2 0.814228 0.000000 1 bq s + 11 -0.377500 0.000000 1 bq px 6 -0.364374 0.000000 1 bq py + 21 -0.337725 0.000000 1 bq d 0 23 -0.305508 0.000000 1 bq d 2 + 1 0.296521 0.000000 1 bq s 8 0.295445 0.000000 1 bq px + + Vector 62 Occ=0.000000D+00 E= 2.458293D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 135 -1.582566 0.000000 1 bq s 143 1.504011 0.000000 1 bq py + 140 -1.093949 0.000000 1 bq py 133 0.814228 0.000000 1 bq s + 142 -0.377500 0.000000 1 bq px 137 -0.364374 0.000000 1 bq py + 152 -0.337725 0.000000 1 bq d 0 154 -0.305508 0.000000 1 bq d 2 + 132 0.296521 0.000000 1 bq s 139 0.295445 0.000000 1 bq px + + Vector 63 Occ=0.000000D+00 E= 2.835518D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 153 -0.929104 0.000000 1 bq d 1 151 0.374812 0.000000 1 bq d -1 + 154 -0.373166 0.000000 1 bq d 2 152 0.363814 0.000000 1 bq d 0 + 142 -0.248007 0.000000 1 bq px 135 -0.237512 0.000000 1 bq s + 139 0.158582 0.000000 1 bq px 148 0.128038 0.000000 1 bq d 1 + 133 0.118941 0.000000 1 bq s 143 0.115037 0.000000 1 bq py + + Vector 64 Occ=0.000000D+00 E= 2.835518D-01 + MO Center= -6.6D-02, 1.0D+00, -1.9D-01, r^2= 1.8D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 22 0.929104 0.000000 1 bq d 1 20 -0.374812 0.000000 1 bq d -1 + 23 0.373166 0.000000 1 bq d 2 21 -0.363814 0.000000 1 bq d 0 + 11 0.248007 0.000000 1 bq px 4 0.237512 0.000000 1 bq s + 8 -0.158582 0.000000 1 bq px 17 -0.128038 0.000000 1 bq d 1 + 2 -0.118941 0.000000 1 bq s 12 -0.115037 0.000000 1 bq py + + Vector 65 Occ=0.000000D+00 E= 2.841599D-01 + MO Center= -5.0D-02, 1.1D+00, 8.8D-02, r^2= 1.7D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 21 -0.858344 0.000000 1 bq d 0 23 0.513170 0.000000 1 bq d 2 + 22 -0.503680 0.000000 1 bq d 1 96 -0.252507 0.000000 7 C s + 4 0.225223 0.000000 1 bq s 11 0.156264 0.000000 1 bq px + 86 -0.139876 0.000000 6 C px 12 -0.135808 0.000000 1 bq py + 2 -0.118701 0.000000 1 bq s 16 0.112794 0.000000 1 bq d 0 + + Vector 66 Occ=0.000000D+00 E= 2.841599D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 152 -0.858344 0.000000 1 bq d 0 154 0.513170 0.000000 1 bq d 2 + 153 -0.503680 0.000000 1 bq d 1 227 -0.252507 0.000000 7 C s + 135 0.225223 0.000000 1 bq s 142 0.156264 0.000000 1 bq px + 217 -0.139876 0.000000 6 C px 143 -0.135808 0.000000 1 bq py + 133 -0.118701 0.000000 1 bq s 147 0.112794 0.000000 1 bq d 0 + + Vector 67 Occ=0.000000D+00 E= 2.912918D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 0.821141 0.000000 1 bq py 151 -0.747591 0.000000 1 bq d -1 + 144 0.692251 0.000000 1 bq pz 150 0.608256 0.000000 1 bq d -2 + 154 0.595885 0.000000 1 bq d 2 135 -0.543968 0.000000 1 bq s + 141 -0.493273 0.000000 1 bq pz 152 0.469937 0.000000 1 bq d 0 + 142 -0.430429 0.000000 1 bq px 140 -0.406602 0.000000 1 bq py + + Vector 68 Occ=0.000000D+00 E= 2.912918D-01 + MO Center= 1.8D-01, 3.9D-01, -4.3D-01, r^2= 1.9D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 -0.821141 0.000000 1 bq py 20 0.747591 0.000000 1 bq d -1 + 13 -0.692251 0.000000 1 bq pz 19 -0.608256 0.000000 1 bq d -2 + 23 -0.595885 0.000000 1 bq d 2 4 0.543968 0.000000 1 bq s + 10 0.493273 0.000000 1 bq pz 21 -0.469937 0.000000 1 bq d 0 + 11 0.430429 0.000000 1 bq px 9 0.406602 0.000000 1 bq py + + Vector 69 Occ=0.000000D+00 E= 3.006563D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 142 1.080792 0.000000 1 bq px 150 -1.008208 0.000000 1 bq d -2 + 139 -0.745728 0.000000 1 bq px 144 0.485621 0.000000 1 bq pz + 151 -0.449424 0.000000 1 bq d -1 141 -0.347027 0.000000 1 bq pz + 153 -0.306171 0.000000 1 bq d 1 136 -0.252060 0.000000 1 bq px + 255 -0.243547 0.000000 10 C px 219 -0.211170 0.000000 6 C pz + + Vector 70 Occ=0.000000D+00 E= 3.006563D-01 + MO Center= 2.3D-03, 3.8D-01, 3.6D-01, r^2= 1.9D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 11 1.080792 0.000000 1 bq px 19 -1.008208 0.000000 1 bq d -2 + 8 -0.745728 0.000000 1 bq px 13 0.485621 0.000000 1 bq pz + 20 -0.449424 0.000000 1 bq d -1 10 -0.347027 0.000000 1 bq pz + 22 -0.306171 0.000000 1 bq d 1 5 -0.252060 0.000000 1 bq px + 124 -0.243547 0.000000 10 C px 88 -0.211170 0.000000 6 C pz + + Vector 71 Occ=0.000000D+00 E= 3.049576D-01 + MO Center= -1.4D-01, -6.2D-02, 5.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 12 -1.331540 0.000000 1 bq py 9 0.884788 0.000000 1 bq py + 23 -0.815150 0.000000 1 bq d 2 20 -0.583660 0.000000 1 bq d -1 + 13 0.554439 0.000000 1 bq pz 21 -0.456489 0.000000 1 bq d 0 + 10 -0.395697 0.000000 1 bq pz 4 0.384810 0.000000 1 bq s + 96 -0.305649 0.000000 7 C s 6 0.300631 0.000000 1 bq py + + Vector 72 Occ=0.000000D+00 E= 3.049576D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 1.331540 0.000000 1 bq py 140 -0.884788 0.000000 1 bq py + 154 0.815150 0.000000 1 bq d 2 151 0.583660 0.000000 1 bq d -1 + 144 -0.554439 0.000000 1 bq pz 152 0.456489 0.000000 1 bq d 0 + 141 0.395697 0.000000 1 bq pz 135 -0.384810 0.000000 1 bq s + 227 0.305649 0.000000 7 C s 137 -0.300631 0.000000 1 bq py + + Vector 73 Occ=0.000000D+00 E= 3.447858D-01 + MO Center= 9.6D-01, -1.2D+00, 1.1D-01, r^2= 5.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 -0.828531 0.000000 1 bq s 4 0.817577 0.000000 1 bq s + 120 -0.451959 0.000000 10 C s 13 0.429606 0.000000 1 bq pz + 109 0.420296 0.000000 8 H s 10 -0.408847 0.000000 1 bq pz + 83 -0.399170 0.000000 6 C px 87 0.334369 0.000000 6 C py + 114 0.332852 0.000000 9 H s 86 -0.306815 0.000000 6 C px + + Vector 74 Occ=0.000000D+00 E= 3.447858D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 133 0.828531 0.000000 1 bq s 135 -0.817577 0.000000 1 bq s + 251 0.451959 0.000000 10 C s 144 -0.429606 0.000000 1 bq pz + 240 -0.420296 0.000000 8 H s 141 0.408847 0.000000 1 bq pz + 214 0.399170 0.000000 6 C px 218 -0.334369 0.000000 6 C py + 245 -0.332852 0.000000 9 H s 217 0.306815 0.000000 6 C px + + Vector 75 Occ=0.000000D+00 E= 3.526724D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 240 -0.941687 0.000000 8 H s 245 0.664394 0.000000 9 H s + 144 0.613126 0.000000 1 bq pz 141 -0.609312 0.000000 1 bq pz + 233 0.442709 0.000000 7 C pz 254 0.433323 0.000000 10 C pz + 135 -0.350200 0.000000 1 bq s 133 0.323768 0.000000 1 bq s + 257 0.323608 0.000000 10 C pz 232 -0.322518 0.000000 7 C py + + Vector 76 Occ=0.000000D+00 E= 3.526724D-01 + MO Center= -2.9D-01, -2.3D+00, -2.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 109 -0.941687 0.000000 8 H s 114 0.664394 0.000000 9 H s + 13 0.613126 0.000000 1 bq pz 10 -0.609312 0.000000 1 bq pz + 102 0.442709 0.000000 7 C pz 123 0.433323 0.000000 10 C pz + 4 -0.350200 0.000000 1 bq s 2 0.323768 0.000000 1 bq s + 126 0.323608 0.000000 10 C pz 101 -0.322518 0.000000 7 C py + + Vector 77 Occ=0.000000D+00 E= 3.604746D-01 + MO Center= -9.7D-02, 1.4D+00, 8.2D-02, r^2= 9.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 -2.222097 0.000000 1 bq py 12 1.798678 0.000000 1 bq py + 4 1.764942 0.000000 1 bq s 2 -1.525979 0.000000 1 bq s + 6 -0.741752 0.000000 1 bq py 8 0.592921 0.000000 1 bq px + 1 -0.560835 0.000000 1 bq s 96 -0.507256 0.000000 7 C s + 11 -0.470762 0.000000 1 bq px 3 -0.461583 0.000000 1 bq s + + Vector 78 Occ=0.000000D+00 E= 3.604746D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 140 2.222097 0.000000 1 bq py 143 -1.798678 0.000000 1 bq py + 135 -1.764942 0.000000 1 bq s 133 1.525979 0.000000 1 bq s + 137 0.741752 0.000000 1 bq py 139 -0.592921 0.000000 1 bq px + 132 0.560835 0.000000 1 bq s 227 0.507256 0.000000 7 C s + 142 0.470762 0.000000 1 bq px 134 0.461583 0.000000 1 bq s + + Vector 79 Occ=0.000000D+00 E= 3.927535D-01 + MO Center= -2.1D-01, 8.4D-01, -1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 -2.751997 0.000000 1 bq pz 13 2.377361 0.000000 1 bq pz + 8 -1.015823 0.000000 1 bq px 7 -0.917484 0.000000 1 bq pz + 11 0.847407 0.000000 1 bq px 4 -0.468218 0.000000 1 bq s + 109 0.464561 0.000000 8 H s 12 0.422694 0.000000 1 bq py + 2 0.394452 0.000000 1 bq s 9 -0.374000 0.000000 1 bq py + + Vector 80 Occ=0.000000D+00 E= 3.927535D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 141 2.751997 0.000000 1 bq pz 144 -2.377361 0.000000 1 bq pz + 139 1.015823 0.000000 1 bq px 138 0.917484 0.000000 1 bq pz + 142 -0.847407 0.000000 1 bq px 135 0.468218 0.000000 1 bq s + 240 -0.464561 0.000000 8 H s 143 -0.422694 0.000000 1 bq py + 133 -0.394452 0.000000 1 bq s 140 0.374000 0.000000 1 bq py + + Vector 81 Occ=0.000000D+00 E= 4.025890D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 139 2.986507 0.000000 1 bq px 142 -2.531734 0.000000 1 bq px + 141 -1.099882 0.000000 1 bq pz 136 0.989099 0.000000 1 bq px + 144 0.948475 0.000000 1 bq pz 140 0.791934 0.000000 1 bq py + 143 -0.686568 0.000000 1 bq py 138 -0.363978 0.000000 1 bq pz + 150 -0.306173 0.000000 1 bq d -2 218 -0.264228 0.000000 6 C py + + Vector 82 Occ=0.000000D+00 E= 4.025890D-01 + MO Center= -2.8D-01, 1.2D+00, 4.3D-02, r^2= 9.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 8 2.986507 0.000000 1 bq px 11 -2.531734 0.000000 1 bq px + 10 -1.099882 0.000000 1 bq pz 5 0.989099 0.000000 1 bq px + 13 0.948475 0.000000 1 bq pz 9 0.791934 0.000000 1 bq py + 12 -0.686568 0.000000 1 bq py 7 -0.363978 0.000000 1 bq pz + 19 -0.306173 0.000000 1 bq d -2 87 -0.264228 0.000000 6 C py + + Vector 83 Occ=0.000000D+00 E= 4.064908D-01 + MO Center= 7.9D-01, -2.6D+00, 6.9D-02, r^2= 8.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 109 2.056147 0.000000 8 H s 4 -1.556373 0.000000 1 bq s + 96 -1.329569 0.000000 7 C s 2 1.101056 0.000000 1 bq s + 12 0.956940 0.000000 1 bq py 101 0.906888 0.000000 7 C py + 10 0.575794 0.000000 1 bq pz 114 0.511384 0.000000 9 H s + 13 -0.476586 0.000000 1 bq pz 9 -0.425812 0.000000 1 bq py + + Vector 84 Occ=0.000000D+00 E= 4.064908D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 240 -2.056147 0.000000 8 H s 135 1.556373 0.000000 1 bq s + 227 1.329569 0.000000 7 C s 133 -1.101056 0.000000 1 bq s + 143 -0.956940 0.000000 1 bq py 232 -0.906888 0.000000 7 C py + 141 -0.575794 0.000000 1 bq pz 245 -0.511384 0.000000 9 H s + 144 0.476586 0.000000 1 bq pz 140 0.425812 0.000000 1 bq py + + Vector 85 Occ=0.000000D+00 E= 4.281643D-01 + MO Center= 4.4D-01, -2.2D+00, -1.3D+00, r^2= 6.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 114 -2.313653 0.000000 9 H s 4 1.230133 0.000000 1 bq s + 102 -1.141785 0.000000 7 C pz 96 1.009696 0.000000 7 C s + 2 -0.892440 0.000000 1 bq s 12 -0.695075 0.000000 1 bq py + 109 0.418143 0.000000 8 H s 13 -0.409195 0.000000 1 bq pz + 99 -0.354907 0.000000 7 C pz 126 0.335992 0.000000 10 C pz + + Vector 86 Occ=0.000000D+00 E= 4.281643D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 245 -2.313653 0.000000 9 H s 135 1.230133 0.000000 1 bq s + 233 -1.141785 0.000000 7 C pz 227 1.009696 0.000000 7 C s + 133 -0.892440 0.000000 1 bq s 143 -0.695075 0.000000 1 bq py + 240 0.418143 0.000000 8 H s 144 -0.409195 0.000000 1 bq pz + 230 -0.354907 0.000000 7 C pz 257 0.335992 0.000000 10 C pz + + Vector 87 Occ=0.000000D+00 E= 4.720432D-01 + MO Center= 2.8D-02, 2.9D-01, -2.5D-02, r^2= 7.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 -2.920627 0.000000 1 bq py 12 2.205192 0.000000 1 bq py + 2 1.328378 0.000000 1 bq s 8 0.998777 0.000000 1 bq px + 6 -0.950314 0.000000 1 bq py 4 -0.785107 0.000000 1 bq s + 11 -0.749406 0.000000 1 bq px 96 0.702509 0.000000 7 C s + 82 -0.646120 0.000000 6 C s 114 -0.543039 0.000000 9 H s + + Vector 88 Occ=0.000000D+00 E= 4.720432D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 140 -2.920627 0.000000 1 bq py 143 2.205192 0.000000 1 bq py + 133 1.328378 0.000000 1 bq s 139 0.998777 0.000000 1 bq px + 137 -0.950314 0.000000 1 bq py 135 -0.785107 0.000000 1 bq s + 142 -0.749406 0.000000 1 bq px 227 0.702509 0.000000 7 C s + 213 -0.646120 0.000000 6 C s 245 -0.543039 0.000000 9 H s + + Vector 89 Occ=0.000000D+00 E= 5.193317D-01 + MO Center= 6.1D-01, -2.4D+00, -4.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -2.156067 0.000000 6 C s 100 1.707628 0.000000 7 C px + 120 1.493855 0.000000 10 C s 101 0.926235 0.000000 7 C py + 87 0.767359 0.000000 6 C py 124 0.747349 0.000000 10 C px + 96 0.419543 0.000000 7 C s 8 0.378930 0.000000 1 bq px + 86 0.329747 0.000000 6 C px 11 -0.328412 0.000000 1 bq px + + Vector 90 Occ=0.000000D+00 E= 5.193317D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -2.156067 0.000000 6 C s 231 1.707628 0.000000 7 C px + 251 1.493855 0.000000 10 C s 232 0.926235 0.000000 7 C py + 218 0.767359 0.000000 6 C py 255 0.747349 0.000000 10 C px + 227 0.419543 0.000000 7 C s 139 0.378930 0.000000 1 bq px + 217 0.329747 0.000000 6 C px 142 -0.328412 0.000000 1 bq px + + Vector 91 Occ=0.000000D+00 E= 5.703748D-01 + MO Center= 5.2D-01, -2.2D+00, -3.2D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 2.270586 0.000000 10 C s 96 -2.189229 0.000000 7 C s + 82 1.863297 0.000000 6 C s 101 -1.425489 0.000000 7 C py + 86 -0.891838 0.000000 6 C px 102 -0.865409 0.000000 7 C pz + 100 0.775460 0.000000 7 C px 124 0.574603 0.000000 10 C px + 87 -0.508781 0.000000 6 C py 54 -0.426025 0.000000 4 O s + + Vector 92 Occ=0.000000D+00 E= 5.703748D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -2.270586 0.000000 10 C s 227 2.189229 0.000000 7 C s + 213 -1.863297 0.000000 6 C s 232 1.425489 0.000000 7 C py + 217 0.891838 0.000000 6 C px 233 0.865409 0.000000 7 C pz + 231 -0.775460 0.000000 7 C px 255 -0.574603 0.000000 10 C px + 218 0.508781 0.000000 6 C py 185 0.426025 0.000000 4 O s + + Vector 93 Occ=0.000000D+00 E= 6.279210D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 185 1.498991 0.000000 4 O s 255 1.462102 0.000000 10 C px + 256 1.166060 0.000000 10 C py 213 1.096012 0.000000 6 C s + 251 -0.813691 0.000000 10 C s 227 -0.721849 0.000000 7 C s + 232 -0.714619 0.000000 7 C py 157 -0.687921 0.000000 2 O s + 231 0.658850 0.000000 7 C px 190 0.543902 0.000000 4 O py + + Vector 94 Occ=0.000000D+00 E= 6.279210D-01 + MO Center= -1.6D-01, -2.1D+00, -1.2D-01, r^2= 5.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 1.498991 0.000000 4 O s 124 1.462102 0.000000 10 C px + 125 1.166060 0.000000 10 C py 82 1.096012 0.000000 6 C s + 120 -0.813691 0.000000 10 C s 96 -0.721849 0.000000 7 C s + 101 -0.714619 0.000000 7 C py 26 -0.687921 0.000000 2 O s + 100 0.658850 0.000000 7 C px 59 0.543902 0.000000 4 O py + + Vector 95 Occ=0.000000D+00 E= 6.619176D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 219 -2.133164 0.000000 6 C pz 171 1.470236 0.000000 3 O s + 157 -0.913421 0.000000 2 O s 233 0.886187 0.000000 7 C pz + 213 -0.820535 0.000000 6 C s 245 0.647058 0.000000 9 H s + 218 0.563431 0.000000 6 C py 177 -0.535157 0.000000 3 O pz + 256 -0.509771 0.000000 10 C py 251 -0.498749 0.000000 10 C s + + Vector 96 Occ=0.000000D+00 E= 6.619176D-01 + MO Center= 1.2D+00, -1.6D+00, 5.0D-03, r^2= 4.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 88 -2.133164 0.000000 6 C pz 40 1.470236 0.000000 3 O s + 26 -0.913421 0.000000 2 O s 102 0.886187 0.000000 7 C pz + 82 -0.820535 0.000000 6 C s 114 0.647058 0.000000 9 H s + 87 0.563431 0.000000 6 C py 46 -0.535157 0.000000 3 O pz + 125 -0.509771 0.000000 10 C py 120 -0.498749 0.000000 10 C s + + Vector 97 Occ=0.000000D+00 E= 6.827980D-01 + MO Center= 1.3D-01, -1.4D+00, -4.5D-02, r^2= 5.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 1.157227 0.000000 1 bq py 82 1.128101 0.000000 6 C s + 124 -1.045182 0.000000 10 C px 96 0.871986 0.000000 7 C s + 68 -0.852677 0.000000 5 O s 125 0.851319 0.000000 10 C py + 87 0.782357 0.000000 6 C py 26 -0.730900 0.000000 2 O s + 120 0.727238 0.000000 10 C s 12 -0.623845 0.000000 1 bq py + + Vector 98 Occ=0.000000D+00 E= 6.827980D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 140 -1.157227 0.000000 1 bq py 213 -1.128101 0.000000 6 C s + 255 1.045182 0.000000 10 C px 227 -0.871986 0.000000 7 C s + 199 0.852677 0.000000 5 O s 256 -0.851319 0.000000 10 C py + 218 -0.782357 0.000000 6 C py 157 0.730900 0.000000 2 O s + 251 -0.727238 0.000000 10 C s 143 0.623845 0.000000 1 bq py + + Vector 99 Occ=0.000000D+00 E= 7.200256D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 256 1.729897 0.000000 10 C py 232 -1.515322 0.000000 7 C py + 218 -1.365709 0.000000 6 C py 185 0.963081 0.000000 4 O s + 199 -0.932980 0.000000 5 O s 227 -0.831671 0.000000 7 C s + 217 -0.732430 0.000000 6 C px 231 -0.578043 0.000000 7 C px + 219 -0.555248 0.000000 6 C pz 139 0.552097 0.000000 1 bq px + + Vector 100 Occ=0.000000D+00 E= 7.200256D-01 + MO Center= 4.3D-01, -1.7D+00, -3.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 125 -1.729897 0.000000 10 C py 101 1.515322 0.000000 7 C py + 87 1.365709 0.000000 6 C py 54 -0.963081 0.000000 4 O s + 68 0.932980 0.000000 5 O s 96 0.831671 0.000000 7 C s + 86 0.732430 0.000000 6 C px 100 0.578043 0.000000 7 C px + 88 0.555248 0.000000 6 C pz 8 -0.552097 0.000000 1 bq px + + Vector 101 Occ=0.000000D+00 E= 7.756657D-01 + MO Center= -9.9D-02, -3.9D-01, -1.9D-01, r^2= 6.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 1.095517 0.000000 1 bq s 4 -1.009988 0.000000 1 bq s + 100 -0.729425 0.000000 7 C px 15 0.693890 0.000000 1 bq d -1 + 82 -0.587977 0.000000 6 C s 18 -0.555054 0.000000 1 bq d 2 + 20 -0.551964 0.000000 1 bq d -1 101 0.546630 0.000000 7 C py + 120 -0.506353 0.000000 10 C s 124 -0.501592 0.000000 10 C px + + Vector 102 Occ=0.000000D+00 E= 7.756657D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 133 1.095517 0.000000 1 bq s 135 -1.009988 0.000000 1 bq s + 231 -0.729425 0.000000 7 C px 146 0.693890 0.000000 1 bq d -1 + 213 -0.587977 0.000000 6 C s 149 -0.555054 0.000000 1 bq d 2 + 151 -0.551964 0.000000 1 bq d -1 232 0.546630 0.000000 7 C py + 251 -0.506353 0.000000 10 C s 255 -0.501592 0.000000 10 C px + + Vector 103 Occ=0.000000D+00 E= 7.884288D-01 + MO Center= 5.9D-02, 2.5D-01, -2.6D-02, r^2= 5.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 -1.173672 0.000000 1 bq s 4 0.993128 0.000000 1 bq s + 18 -0.778174 0.000000 1 bq d 2 82 0.719289 0.000000 6 C s + 101 -0.653390 0.000000 7 C py 23 0.626286 0.000000 1 bq d 2 + 86 -0.604680 0.000000 6 C px 124 -0.556406 0.000000 10 C px + 16 0.556074 0.000000 1 bq d 0 1 -0.423459 0.000000 1 bq s + + Vector 104 Occ=0.000000D+00 E= 7.884288D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 133 1.173672 0.000000 1 bq s 135 -0.993128 0.000000 1 bq s + 149 0.778174 0.000000 1 bq d 2 213 -0.719289 0.000000 6 C s + 232 0.653390 0.000000 7 C py 154 -0.626286 0.000000 1 bq d 2 + 217 0.604680 0.000000 6 C px 255 0.556406 0.000000 10 C px + 147 -0.556074 0.000000 1 bq d 0 132 0.423459 0.000000 1 bq s + + Vector 105 Occ=0.000000D+00 E= 7.903633D-01 + MO Center= -2.9D-02, 5.6D-01, -1.3D-02, r^2= 5.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 1.422361 0.000000 1 bq s 4 -1.166737 0.000000 1 bq s + 17 0.826255 0.000000 1 bq d 1 16 0.619686 0.000000 1 bq d 0 + 22 -0.575273 0.000000 1 bq d 1 1 0.515980 0.000000 1 bq s + 21 -0.497093 0.000000 1 bq d 0 15 -0.442471 0.000000 1 bq d -1 + 120 -0.410374 0.000000 10 C s 3 -0.387161 0.000000 1 bq s + + Vector 106 Occ=0.000000D+00 E= 7.903633D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 133 1.422361 0.000000 1 bq s 135 -1.166737 0.000000 1 bq s + 148 0.826255 0.000000 1 bq d 1 147 0.619686 0.000000 1 bq d 0 + 153 -0.575273 0.000000 1 bq d 1 132 0.515980 0.000000 1 bq s + 152 -0.497093 0.000000 1 bq d 0 146 -0.442471 0.000000 1 bq d -1 + 251 -0.410374 0.000000 10 C s 134 -0.387161 0.000000 1 bq s + + Vector 107 Occ=0.000000D+00 E= 8.042083D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.960152 0.000000 6 C s 251 -0.891679 0.000000 10 C s + 231 -0.692919 0.000000 7 C px 171 -0.674888 0.000000 3 O s + 219 0.627995 0.000000 6 C pz 255 -0.501388 0.000000 10 C px + 149 0.487026 0.000000 1 bq d 2 232 -0.443711 0.000000 7 C py + 257 -0.437002 0.000000 10 C pz 228 0.434688 0.000000 7 C px + + Vector 108 Occ=0.000000D+00 E= 8.042083D-01 + MO Center= 4.6D-01, -1.6D+00, -2.4D-01, r^2= 5.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 0.960152 0.000000 6 C s 120 -0.891679 0.000000 10 C s + 100 -0.692919 0.000000 7 C px 40 -0.674888 0.000000 3 O s + 88 0.627995 0.000000 6 C pz 124 -0.501388 0.000000 10 C px + 18 0.487026 0.000000 1 bq d 2 101 -0.443711 0.000000 7 C py + 126 -0.437002 0.000000 10 C pz 97 0.434688 0.000000 7 C px + + Vector 109 Occ=0.000000D+00 E= 8.095465D-01 + MO Center= -6.2D-02, -4.7D-01, -1.6D-02, r^2= 6.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 -0.862170 0.000000 1 bq d 1 126 0.783919 0.000000 10 C pz + 101 -0.715939 0.000000 7 C py 82 0.684124 0.000000 6 C s + 4 -0.645800 0.000000 1 bq s 2 0.625448 0.000000 1 bq s + 16 0.602553 0.000000 1 bq d 0 22 0.560683 0.000000 1 bq d 1 + 120 0.473337 0.000000 10 C s 102 -0.452249 0.000000 7 C pz + + Vector 110 Occ=0.000000D+00 E= 8.095465D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 148 0.862170 0.000000 1 bq d 1 257 -0.783919 0.000000 10 C pz + 232 0.715939 0.000000 7 C py 213 -0.684124 0.000000 6 C s + 135 0.645800 0.000000 1 bq s 133 -0.625448 0.000000 1 bq s + 147 -0.602553 0.000000 1 bq d 0 153 -0.560683 0.000000 1 bq d 1 + 251 -0.473337 0.000000 10 C s 233 0.452249 0.000000 7 C pz + + Vector 111 Occ=0.000000D+00 E= 8.238197D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 146 0.992780 0.000000 1 bq d -1 213 0.927496 0.000000 6 C s + 151 -0.586488 0.000000 1 bq d -1 231 -0.561335 0.000000 7 C px + 232 -0.554878 0.000000 7 C py 227 -0.532958 0.000000 7 C s + 233 -0.507079 0.000000 7 C pz 257 0.500274 0.000000 10 C pz + 251 -0.487709 0.000000 10 C s 217 -0.474746 0.000000 6 C px + + Vector 112 Occ=0.000000D+00 E= 8.238197D-01 + MO Center= 7.6D-02, -5.6D-01, -9.3D-02, r^2= 6.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 15 -0.992780 0.000000 1 bq d -1 82 -0.927496 0.000000 6 C s + 20 0.586488 0.000000 1 bq d -1 100 0.561335 0.000000 7 C px + 101 0.554878 0.000000 7 C py 96 0.532958 0.000000 7 C s + 102 0.507079 0.000000 7 C pz 126 -0.500274 0.000000 10 C pz + 120 0.487709 0.000000 10 C s 86 0.474746 0.000000 6 C px + + Vector 113 Occ=0.000000D+00 E= 8.260536D-01 + MO Center= 2.1D-01, -1.8D+00, -1.5D-01, r^2= 5.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 -1.267459 0.000000 10 C s 100 -0.990843 0.000000 7 C px + 126 0.809758 0.000000 10 C pz 96 0.617299 0.000000 7 C s + 125 0.581453 0.000000 10 C py 54 0.525163 0.000000 4 O s + 123 -0.515716 0.000000 10 C pz 82 -0.508065 0.000000 6 C s + 15 -0.501367 0.000000 1 bq d -1 102 0.450299 0.000000 7 C pz + + Vector 114 Occ=0.000000D+00 E= 8.260536D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -1.267459 0.000000 10 C s 231 -0.990843 0.000000 7 C px + 257 0.809758 0.000000 10 C pz 227 0.617299 0.000000 7 C s + 256 0.581453 0.000000 10 C py 185 0.525163 0.000000 4 O s + 254 -0.515716 0.000000 10 C pz 213 -0.508065 0.000000 6 C s + 146 -0.501367 0.000000 1 bq d -1 233 0.450299 0.000000 7 C pz + + Vector 115 Occ=0.000000D+00 E= 8.641841D-01 + MO Center= -9.5D-01, -1.5D+00, 5.1D-02, r^2= 5.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 124 -2.029941 0.000000 10 C px 96 1.587830 0.000000 7 C s + 125 0.961157 0.000000 10 C py 68 -0.862511 0.000000 5 O s + 126 0.672387 0.000000 10 C pz 4 -0.630883 0.000000 1 bq s + 100 -0.615888 0.000000 7 C px 2 0.501951 0.000000 1 bq s + 121 0.494292 0.000000 10 C px 17 0.476636 0.000000 1 bq d 1 + + Vector 116 Occ=0.000000D+00 E= 8.641841D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 255 2.029941 0.000000 10 C px 227 -1.587830 0.000000 7 C s + 256 -0.961157 0.000000 10 C py 199 0.862511 0.000000 5 O s + 257 -0.672387 0.000000 10 C pz 135 0.630883 0.000000 1 bq s + 231 0.615888 0.000000 7 C px 133 -0.501951 0.000000 1 bq s + 252 -0.494292 0.000000 10 C px 148 -0.476636 0.000000 1 bq d 1 + + Vector 117 Occ=0.000000D+00 E= 8.886581D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 218 1.621776 0.000000 6 C py 227 1.434871 0.000000 7 C s + 217 1.192587 0.000000 6 C px 251 -0.834301 0.000000 10 C s + 157 -0.832437 0.000000 2 O s 140 0.655213 0.000000 1 bq py + 231 -0.516248 0.000000 7 C px 133 -0.495739 0.000000 1 bq s + 215 -0.489232 0.000000 6 C py 143 -0.471550 0.000000 1 bq py + + Vector 118 Occ=0.000000D+00 E= 8.886581D-01 + MO Center= 1.3D+00, -9.5D-01, -7.8D-02, r^2= 4.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 87 1.621776 0.000000 6 C py 96 1.434871 0.000000 7 C s + 86 1.192587 0.000000 6 C px 120 -0.834301 0.000000 10 C s + 26 -0.832437 0.000000 2 O s 9 0.655213 0.000000 1 bq py + 100 -0.516248 0.000000 7 C px 2 -0.495739 0.000000 1 bq s + 84 -0.489232 0.000000 6 C py 12 -0.471550 0.000000 1 bq py + + Vector 119 Occ=0.000000D+00 E= 8.992242D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 231 -1.215650 0.000000 7 C px 140 -0.952143 0.000000 1 bq py + 143 0.947032 0.000000 1 bq py 217 0.945052 0.000000 6 C px + 251 -0.743178 0.000000 10 C s 218 -0.721762 0.000000 6 C py + 213 0.619482 0.000000 6 C s 149 -0.604268 0.000000 1 bq d 2 + 256 0.599463 0.000000 10 C py 257 0.574289 0.000000 10 C pz + + Vector 120 Occ=0.000000D+00 E= 8.992242D-01 + MO Center= 7.4D-01, -9.6D-01, -5.2D-02, r^2= 6.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 100 1.215650 0.000000 7 C px 9 0.952143 0.000000 1 bq py + 12 -0.947032 0.000000 1 bq py 86 -0.945052 0.000000 6 C px + 120 0.743178 0.000000 10 C s 87 0.721762 0.000000 6 C py + 82 -0.619482 0.000000 6 C s 18 0.604268 0.000000 1 bq d 2 + 125 -0.599463 0.000000 10 C py 126 -0.574289 0.000000 10 C pz + + Vector 121 Occ=0.000000D+00 E= 9.092077D-01 + MO Center= 2.8D-01, -1.0D+00, -5.0D-02, r^2= 6.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 88 1.005802 0.000000 6 C pz 109 -0.863373 0.000000 8 H s + 114 0.748399 0.000000 9 H s 2 -0.691829 0.000000 1 bq s + 16 0.543224 0.000000 1 bq d 0 40 -0.511620 0.000000 3 O s + 15 0.506793 0.000000 1 bq d -1 4 0.495654 0.000000 1 bq s + 14 -0.482993 0.000000 1 bq d -2 96 0.473199 0.000000 7 C s + + Vector 122 Occ=0.000000D+00 E= 9.092077D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 219 -1.005802 0.000000 6 C pz 240 0.863373 0.000000 8 H s + 245 -0.748399 0.000000 9 H s 133 0.691829 0.000000 1 bq s + 147 -0.543224 0.000000 1 bq d 0 171 0.511620 0.000000 3 O s + 146 -0.506793 0.000000 1 bq d -1 135 -0.495654 0.000000 1 bq s + 145 0.482993 0.000000 1 bq d -2 227 -0.473199 0.000000 7 C s + + Vector 123 Occ=0.000000D+00 E= 9.218125D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 219 1.148654 0.000000 6 C pz 240 1.040712 0.000000 8 H s + 232 0.839053 0.000000 7 C py 216 -0.749194 0.000000 6 C pz + 233 -0.687747 0.000000 7 C pz 213 -0.656487 0.000000 6 C s + 218 0.565107 0.000000 6 C py 145 -0.510488 0.000000 1 bq d -2 + 256 0.488548 0.000000 10 C py 140 0.395057 0.000000 1 bq py + + Vector 124 Occ=0.000000D+00 E= 9.218125D-01 + MO Center= 1.0D+00, -1.5D+00, 1.0D-01, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 88 -1.148654 0.000000 6 C pz 109 -1.040712 0.000000 8 H s + 101 -0.839053 0.000000 7 C py 85 0.749194 0.000000 6 C pz + 102 0.687747 0.000000 7 C pz 82 0.656487 0.000000 6 C s + 87 -0.565107 0.000000 6 C py 14 0.510488 0.000000 1 bq d -2 + 125 -0.488548 0.000000 10 C py 9 -0.395057 0.000000 1 bq py + + Vector 125 Occ=0.000000D+00 E= 9.229769D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 1.248177 0.000000 10 C s 231 1.062639 0.000000 7 C px + 255 0.974917 0.000000 10 C px 245 0.775334 0.000000 9 H s + 133 0.731781 0.000000 1 bq s 240 -0.669370 0.000000 8 H s + 135 -0.659055 0.000000 1 bq s 219 0.649289 0.000000 6 C pz + 227 -0.558565 0.000000 7 C s 244 -0.492738 0.000000 9 H s + + Vector 126 Occ=0.000000D+00 E= 9.229769D-01 + MO Center= 1.5D-01, -1.5D+00, -3.2D-01, r^2= 5.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 1.248177 0.000000 10 C s 100 1.062639 0.000000 7 C px + 124 0.974917 0.000000 10 C px 114 0.775334 0.000000 9 H s + 2 0.731781 0.000000 1 bq s 109 -0.669370 0.000000 8 H s + 4 -0.659055 0.000000 1 bq s 88 0.649289 0.000000 6 C pz + 96 -0.558565 0.000000 7 C s 113 -0.492738 0.000000 9 H s + + Vector 127 Occ=0.000000D+00 E= 9.367877D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 218 -1.783176 0.000000 6 C py 227 -1.459106 0.000000 7 C s + 140 -1.373679 0.000000 1 bq py 133 1.259841 0.000000 1 bq s + 139 1.188004 0.000000 1 bq px 143 1.160075 0.000000 1 bq py + 145 -1.011874 0.000000 1 bq d -2 142 -0.951899 0.000000 1 bq px + 135 -0.946252 0.000000 1 bq s 231 -0.768278 0.000000 7 C px + + Vector 128 Occ=0.000000D+00 E= 9.367877D-01 + MO Center= 1.7D-01, -1.1D+00, -1.6D-01, r^2= 7.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 87 1.783176 0.000000 6 C py 96 1.459106 0.000000 7 C s + 9 1.373679 0.000000 1 bq py 2 -1.259841 0.000000 1 bq s + 8 -1.188004 0.000000 1 bq px 12 -1.160075 0.000000 1 bq py + 14 1.011874 0.000000 1 bq d -2 11 0.951899 0.000000 1 bq px + 4 0.946252 0.000000 1 bq s 100 0.768278 0.000000 7 C px + + Vector 129 Occ=0.000000D+00 E= 9.603393D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 245 1.981457 0.000000 9 H s 233 1.681575 0.000000 7 C pz + 218 1.331643 0.000000 6 C py 232 1.209779 0.000000 7 C py + 255 -0.972160 0.000000 10 C px 240 0.818926 0.000000 8 H s + 251 -0.776929 0.000000 10 C s 139 -0.771147 0.000000 1 bq px + 213 -0.767581 0.000000 6 C s 140 0.686804 0.000000 1 bq py + + Vector 130 Occ=0.000000D+00 E= 9.603393D-01 + MO Center= 5.2D-01, -2.2D+00, -7.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 114 1.981457 0.000000 9 H s 102 1.681575 0.000000 7 C pz + 87 1.331643 0.000000 6 C py 101 1.209779 0.000000 7 C py + 124 -0.972160 0.000000 10 C px 109 0.818926 0.000000 8 H s + 120 -0.776929 0.000000 10 C s 8 -0.771147 0.000000 1 bq px + 82 -0.767581 0.000000 6 C s 9 0.686804 0.000000 1 bq py + + Vector 131 Occ=0.000000D+00 E= 9.965168D-01 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -1.223282 0.000000 10 C s 256 1.218532 0.000000 10 C py + 231 -1.093629 0.000000 7 C px 213 -1.020740 0.000000 6 C s + 240 0.915252 0.000000 8 H s 139 0.830634 0.000000 1 bq px + 185 0.713864 0.000000 4 O s 212 0.679205 0.000000 6 C s + 142 -0.669341 0.000000 1 bq px 218 -0.636534 0.000000 6 C py + + Vector 132 Occ=0.000000D+00 E= 9.965168D-01 + MO Center= 1.0D-02, -1.4D+00, -1.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 -1.223282 0.000000 10 C s 125 1.218532 0.000000 10 C py + 100 -1.093629 0.000000 7 C px 82 -1.020740 0.000000 6 C s + 109 0.915252 0.000000 8 H s 8 0.830634 0.000000 1 bq px + 54 0.713864 0.000000 4 O s 81 0.679205 0.000000 6 C s + 11 -0.669341 0.000000 1 bq px 87 -0.636534 0.000000 6 C py + + Vector 133 Occ=0.000000D+00 E= 1.002270D+00 + MO Center= 2.8D-01, -2.0D+00, -1.1D-01, r^2= 5.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 101 2.103864 0.000000 7 C py 102 -2.023857 0.000000 7 C pz + 125 -2.010437 0.000000 10 C py 88 1.937935 0.000000 6 C pz + 54 -1.010212 0.000000 4 O s 82 -0.950463 0.000000 6 C s + 40 -0.907129 0.000000 3 O s 109 0.787364 0.000000 8 H s + 114 -0.726518 0.000000 9 H s 26 0.712479 0.000000 2 O s + + Vector 134 Occ=0.000000D+00 E= 1.002270D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 232 -2.103864 0.000000 7 C py 233 2.023857 0.000000 7 C pz + 256 2.010437 0.000000 10 C py 219 -1.937935 0.000000 6 C pz + 185 1.010212 0.000000 4 O s 213 0.950463 0.000000 6 C s + 171 0.907129 0.000000 3 O s 240 -0.787364 0.000000 8 H s + 245 0.726518 0.000000 9 H s 157 -0.712479 0.000000 2 O s + + Vector 135 Occ=0.000000D+00 E= 1.072955D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 1.523872 0.000000 10 C s 139 -1.353135 0.000000 1 bq px + 142 1.111442 0.000000 1 bq px 227 -0.875268 0.000000 7 C s + 133 -0.845122 0.000000 1 bq s 140 0.834077 0.000000 1 bq py + 213 0.734018 0.000000 6 C s 250 -0.586051 0.000000 10 C s + 143 -0.566750 0.000000 1 bq py 255 0.560082 0.000000 10 C px + + Vector 136 Occ=0.000000D+00 E= 1.072955D+00 + MO Center= 4.5D-02, 7.3D-03, -9.6D-02, r^2= 5.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 1.523872 0.000000 10 C s 8 -1.353135 0.000000 1 bq px + 11 1.111442 0.000000 1 bq px 96 -0.875268 0.000000 7 C s + 2 -0.845122 0.000000 1 bq s 9 0.834077 0.000000 1 bq py + 82 0.734018 0.000000 6 C s 119 -0.586051 0.000000 10 C s + 12 -0.566750 0.000000 1 bq py 124 0.560082 0.000000 10 C px + + Vector 137 Occ=0.000000D+00 E= 1.077808D+00 + MO Center= 2.9D-02, 1.6D-01, -5.3D-02, r^2= 5.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 9 -2.157339 0.000000 1 bq py 82 -2.132476 0.000000 6 C s + 12 1.597350 0.000000 1 bq py 100 1.128983 0.000000 7 C px + 96 1.009111 0.000000 7 C s 87 0.951177 0.000000 6 C py + 2 0.701077 0.000000 1 bq s 81 0.694997 0.000000 6 C s + 125 -0.659704 0.000000 10 C py 18 -0.538652 0.000000 1 bq d 2 + + Vector 138 Occ=0.000000D+00 E= 1.077808D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 140 2.157339 0.000000 1 bq py 213 2.132476 0.000000 6 C s + 143 -1.597350 0.000000 1 bq py 231 -1.128983 0.000000 7 C px + 227 -1.009111 0.000000 7 C s 218 -0.951177 0.000000 6 C py + 133 -0.701077 0.000000 1 bq s 212 -0.694997 0.000000 6 C s + 256 0.659704 0.000000 10 C py 149 0.538652 0.000000 1 bq d 2 + + Vector 139 Occ=0.000000D+00 E= 1.103710D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 2.616968 0.000000 10 C s 231 1.163852 0.000000 7 C px + 218 1.074494 0.000000 6 C py 213 -1.000306 0.000000 6 C s + 141 -0.813647 0.000000 1 bq pz 255 0.802274 0.000000 10 C px + 144 0.718462 0.000000 1 bq pz 250 -0.653978 0.000000 10 C s + 133 -0.642582 0.000000 1 bq s 140 0.466397 0.000000 1 bq py + + Vector 140 Occ=0.000000D+00 E= 1.103710D+00 + MO Center= 1.3D-01, -6.8D-01, 5.9D-02, r^2= 5.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 2.616968 0.000000 10 C s 100 1.163852 0.000000 7 C px + 87 1.074494 0.000000 6 C py 82 -1.000306 0.000000 6 C s + 10 -0.813647 0.000000 1 bq pz 124 0.802274 0.000000 10 C px + 13 0.718462 0.000000 1 bq pz 119 -0.653978 0.000000 10 C s + 2 -0.642582 0.000000 1 bq s 9 0.466397 0.000000 1 bq py + + Vector 141 Occ=0.000000D+00 E= 1.141680D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 1.127778 0.000000 10 C s 141 1.055734 0.000000 1 bq pz + 213 -0.903726 0.000000 6 C s 144 -0.883079 0.000000 1 bq pz + 218 0.849392 0.000000 6 C py 231 0.749145 0.000000 7 C px + 232 0.495518 0.000000 7 C py 190 -0.466893 0.000000 4 O py + 138 -0.439055 0.000000 1 bq pz 185 -0.428708 0.000000 4 O s + + Vector 142 Occ=0.000000D+00 E= 1.141680D+00 + MO Center= -8.3D-02, -2.0D-01, 8.8D-03, r^2= 6.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 1.127778 0.000000 10 C s 10 1.055734 0.000000 1 bq pz + 82 -0.903726 0.000000 6 C s 13 -0.883079 0.000000 1 bq pz + 87 0.849392 0.000000 6 C py 100 0.749145 0.000000 7 C px + 101 0.495518 0.000000 7 C py 59 -0.466893 0.000000 4 O py + 7 -0.439055 0.000000 1 bq pz 54 -0.428708 0.000000 4 O s + + Vector 143 Occ=0.000000D+00 E= 1.175370D+00 + MO Center= -5.7D-01, -2.6D+00, -1.5D-01, r^2= 5.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 2.214195 0.000000 10 C s 82 -1.764041 0.000000 6 C s + 100 1.626632 0.000000 7 C px 119 -1.282823 0.000000 10 C s + 124 1.065146 0.000000 10 C px 87 0.909218 0.000000 6 C py + 59 0.822094 0.000000 4 O py 88 0.758002 0.000000 6 C pz + 96 0.754845 0.000000 7 C s 9 0.702559 0.000000 1 bq py + + Vector 144 Occ=0.000000D+00 E= 1.175370D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -2.214195 0.000000 10 C s 213 1.764041 0.000000 6 C s + 231 -1.626632 0.000000 7 C px 250 1.282823 0.000000 10 C s + 255 -1.065146 0.000000 10 C px 218 -0.909218 0.000000 6 C py + 190 -0.822094 0.000000 4 O py 219 -0.758002 0.000000 6 C pz + 227 -0.754845 0.000000 7 C s 140 -0.702559 0.000000 1 bq py + + Vector 145 Occ=0.000000D+00 E= 1.194437D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -2.160927 0.000000 6 C s 177 -1.041254 0.000000 3 O pz + 171 0.828878 0.000000 3 O s 140 -0.674731 0.000000 1 bq py + 231 0.598543 0.000000 7 C px 251 0.555304 0.000000 10 C s + 219 -0.479327 0.000000 6 C pz 149 -0.441323 0.000000 1 bq d 2 + 143 0.434312 0.000000 1 bq py 212 0.428177 0.000000 6 C s + + Vector 146 Occ=0.000000D+00 E= 1.194437D+00 + MO Center= 8.0D-01, -1.4D+00, 2.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -2.160927 0.000000 6 C s 46 -1.041254 0.000000 3 O pz + 40 0.828878 0.000000 3 O s 9 -0.674731 0.000000 1 bq py + 100 0.598543 0.000000 7 C px 120 0.555304 0.000000 10 C s + 88 -0.479327 0.000000 6 C pz 18 -0.441323 0.000000 1 bq d 2 + 12 0.434312 0.000000 1 bq py 81 0.428177 0.000000 6 C s + + Vector 147 Occ=0.000000D+00 E= 1.276223D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 191 0.948223 0.000000 4 O pz 227 -0.692774 0.000000 7 C s + 188 -0.675533 0.000000 4 O pz 251 0.642620 0.000000 10 C s + 218 -0.614610 0.000000 6 C py 232 -0.596837 0.000000 7 C py + 256 0.544071 0.000000 10 C py 190 -0.403241 0.000000 4 O py + 202 0.360936 0.000000 5 O pz 257 -0.330039 0.000000 10 C pz + + Vector 148 Occ=0.000000D+00 E= 1.276223D+00 + MO Center= -9.2D-01, -2.5D+00, -1.9D-03, r^2= 4.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 60 0.948223 0.000000 4 O pz 96 -0.692774 0.000000 7 C s + 57 -0.675533 0.000000 4 O pz 120 0.642620 0.000000 10 C s + 87 -0.614610 0.000000 6 C py 101 -0.596837 0.000000 7 C py + 125 0.544071 0.000000 10 C py 59 -0.403241 0.000000 4 O py + 71 0.360936 0.000000 5 O pz 126 -0.330039 0.000000 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.287309D+00 + MO Center= 1.4D+00, -8.9D-01, 2.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -2.224903 0.000000 6 C s 120 -1.312517 0.000000 10 C s + 46 -1.280483 0.000000 3 O pz 87 -1.161185 0.000000 6 C py + 9 -1.052153 0.000000 1 bq py 8 0.898598 0.000000 1 bq px + 26 0.856691 0.000000 2 O s 32 0.809747 0.000000 2 O pz + 96 0.775359 0.000000 7 C s 40 0.739697 0.000000 3 O s + + Vector 150 Occ=0.000000D+00 E= 1.287309D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 2.224903 0.000000 6 C s 251 1.312517 0.000000 10 C s + 177 1.280483 0.000000 3 O pz 218 1.161185 0.000000 6 C py + 140 1.052153 0.000000 1 bq py 139 -0.898598 0.000000 1 bq px + 157 -0.856691 0.000000 2 O s 163 -0.809747 0.000000 2 O pz + 227 -0.775359 0.000000 7 C s 171 -0.739697 0.000000 3 O s + + Vector 151 Occ=0.000000D+00 E= 1.329302D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 1.520414 0.000000 10 C s 213 -1.010726 0.000000 6 C s + 256 0.921992 0.000000 10 C py 163 0.812560 0.000000 2 O pz + 199 -0.810018 0.000000 5 O s 139 0.708500 0.000000 1 bq px + 204 0.677437 0.000000 5 O py 203 -0.587566 0.000000 5 O px + 189 -0.545246 0.000000 4 O px 141 -0.519541 0.000000 1 bq pz + + Vector 152 Occ=0.000000D+00 E= 1.329302D+00 + MO Center= 9.6D-02, -1.5D+00, -1.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 1.520414 0.000000 10 C s 82 -1.010726 0.000000 6 C s + 125 0.921992 0.000000 10 C py 32 0.812560 0.000000 2 O pz + 68 -0.810018 0.000000 5 O s 8 0.708500 0.000000 1 bq px + 73 0.677437 0.000000 5 O py 72 -0.587566 0.000000 5 O px + 58 -0.545246 0.000000 4 O px 10 -0.519541 0.000000 1 bq pz + + Vector 153 Occ=0.000000D+00 E= 1.351479D+00 + MO Center= -8.5D-01, -2.6D+00, 2.0D-01, r^2= 4.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 125 -0.918283 0.000000 10 C py 59 0.776491 0.000000 4 O py + 58 -0.765285 0.000000 4 O px 9 -0.712469 0.000000 1 bq py + 82 -0.650544 0.000000 6 C s 120 -0.608749 0.000000 10 C s + 60 0.573956 0.000000 4 O pz 12 0.494335 0.000000 1 bq py + 55 0.481905 0.000000 4 O px 44 -0.469699 0.000000 3 O px + + Vector 154 Occ=0.000000D+00 E= 1.351479D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 256 0.918283 0.000000 10 C py 190 -0.776491 0.000000 4 O py + 189 0.765285 0.000000 4 O px 140 0.712469 0.000000 1 bq py + 213 0.650544 0.000000 6 C s 251 0.608749 0.000000 10 C s + 191 -0.573956 0.000000 4 O pz 143 -0.494335 0.000000 1 bq py + 186 -0.481905 0.000000 4 O px 175 0.469699 0.000000 3 O px + + Vector 155 Occ=0.000000D+00 E= 1.362061D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 1.151738 0.000000 10 C s 227 1.081193 0.000000 7 C s + 163 -0.821691 0.000000 2 O pz 218 0.734478 0.000000 6 C py + 203 -0.712427 0.000000 5 O px 255 0.695293 0.000000 10 C px + 231 0.557825 0.000000 7 C px 204 0.548454 0.000000 5 O py + 189 -0.547822 0.000000 4 O px 140 0.539883 0.000000 1 bq py + + Vector 156 Occ=0.000000D+00 E= 1.362061D+00 + MO Center= 4.2D-01, -1.3D+00, -2.1D-01, r^2= 5.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 1.151738 0.000000 10 C s 96 1.081193 0.000000 7 C s + 32 -0.821691 0.000000 2 O pz 87 0.734478 0.000000 6 C py + 72 -0.712427 0.000000 5 O px 124 0.695293 0.000000 10 C px + 100 0.557825 0.000000 7 C px 73 0.548454 0.000000 5 O py + 58 -0.547822 0.000000 4 O px 9 0.539883 0.000000 1 bq py + + Vector 157 Occ=0.000000D+00 E= 1.382457D+00 + MO Center= 8.8D-01, -1.4D+00, 2.3D-01, r^2= 4.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 2.923670 0.000000 7 C s 120 -1.236656 0.000000 10 C s + 87 1.044150 0.000000 6 C py 45 -0.961960 0.000000 3 O py + 124 -0.776717 0.000000 10 C px 95 -0.752031 0.000000 7 C s + 31 -0.594932 0.000000 2 O py 82 -0.539787 0.000000 6 C s + 42 0.475700 0.000000 3 O py 81 -0.454062 0.000000 6 C s + + Vector 158 Occ=0.000000D+00 E= 1.382457D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 2.923670 0.000000 7 C s 251 -1.236656 0.000000 10 C s + 218 1.044150 0.000000 6 C py 176 -0.961960 0.000000 3 O py + 255 -0.776717 0.000000 10 C px 226 -0.752031 0.000000 7 C s + 162 -0.594932 0.000000 2 O py 213 -0.539787 0.000000 6 C s + 173 0.475700 0.000000 3 O py 212 -0.454062 0.000000 6 C s + + Vector 159 Occ=0.000000D+00 E= 1.425408D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -1.237100 0.000000 10 C s 213 0.940505 0.000000 6 C s + 217 -0.877602 0.000000 6 C px 227 0.874920 0.000000 7 C s + 175 0.829622 0.000000 3 O px 232 -0.727897 0.000000 7 C py + 219 -0.622855 0.000000 6 C pz 176 0.561557 0.000000 3 O py + 226 -0.514494 0.000000 7 C s 172 -0.416897 0.000000 3 O px + + Vector 160 Occ=0.000000D+00 E= 1.425408D+00 + MO Center= 6.1D-01, -1.6D+00, 3.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 1.237100 0.000000 10 C s 82 -0.940505 0.000000 6 C s + 86 0.877602 0.000000 6 C px 96 -0.874920 0.000000 7 C s + 44 -0.829622 0.000000 3 O px 101 0.727897 0.000000 7 C py + 88 0.622855 0.000000 6 C pz 45 -0.561557 0.000000 3 O py + 95 0.514494 0.000000 7 C s 41 0.416897 0.000000 3 O px + + Vector 161 Occ=0.000000D+00 E= 1.439971D+00 + MO Center= -1.3D-01, -1.5D+00, 6.4D-02, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 0.966089 0.000000 6 C s 74 0.834627 0.000000 5 O pz + 126 -0.747416 0.000000 10 C pz 96 -0.650129 0.000000 7 C s + 60 0.613737 0.000000 4 O pz 71 -0.594992 0.000000 5 O pz + 86 -0.542611 0.000000 6 C px 101 -0.440479 0.000000 7 C py + 81 -0.413526 0.000000 6 C s 31 -0.400524 0.000000 2 O py + + Vector 162 Occ=0.000000D+00 E= 1.439971D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 0.966089 0.000000 6 C s 205 0.834627 0.000000 5 O pz + 257 -0.747416 0.000000 10 C pz 227 -0.650129 0.000000 7 C s + 191 0.613737 0.000000 4 O pz 202 -0.594992 0.000000 5 O pz + 217 -0.542611 0.000000 6 C px 232 -0.440479 0.000000 7 C py + 212 -0.413526 0.000000 6 C s 162 -0.400524 0.000000 2 O py + + Vector 163 Occ=0.000000D+00 E= 1.455183D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 1.251759 0.000000 7 C s 140 0.805067 0.000000 1 bq py + 251 -0.691199 0.000000 10 C s 205 -0.688008 0.000000 5 O pz + 143 -0.635243 0.000000 1 bq py 133 -0.630724 0.000000 1 bq s + 175 -0.619662 0.000000 3 O px 176 0.564262 0.000000 3 O py + 213 0.553875 0.000000 6 C s 257 0.491395 0.000000 10 C pz + + Vector 164 Occ=0.000000D+00 E= 1.455183D+00 + MO Center= 5.9D-01, -8.7D-01, 3.0D-01, r^2= 4.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -1.251759 0.000000 7 C s 9 -0.805067 0.000000 1 bq py + 120 0.691199 0.000000 10 C s 74 0.688008 0.000000 5 O pz + 12 0.635243 0.000000 1 bq py 2 0.630724 0.000000 1 bq s + 44 0.619662 0.000000 3 O px 45 -0.564262 0.000000 3 O py + 82 -0.553875 0.000000 6 C s 126 -0.491395 0.000000 10 C pz + + Vector 165 Occ=0.000000D+00 E= 1.487056D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -1.579973 0.000000 6 C s 133 0.981900 0.000000 1 bq s + 140 -0.897192 0.000000 1 bq py 143 0.693128 0.000000 1 bq py + 135 -0.666131 0.000000 1 bq s 162 -0.617567 0.000000 2 O py + 171 0.525665 0.000000 3 O s 233 0.503676 0.000000 7 C pz + 176 -0.494483 0.000000 3 O py 217 0.489751 0.000000 6 C px + + Vector 166 Occ=0.000000D+00 E= 1.487056D+00 + MO Center= 7.2D-01, -1.1D+00, -1.1D-01, r^2= 4.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 1.579973 0.000000 6 C s 2 -0.981900 0.000000 1 bq s + 9 0.897192 0.000000 1 bq py 12 -0.693128 0.000000 1 bq py + 4 0.666131 0.000000 1 bq s 31 0.617567 0.000000 2 O py + 40 -0.525665 0.000000 3 O s 102 -0.503676 0.000000 7 C pz + 45 0.494483 0.000000 3 O py 86 -0.489751 0.000000 6 C px + + Vector 167 Occ=0.000000D+00 E= 1.513504D+00 + MO Center= 4.7D-01, -1.7D+00, -1.5D-01, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 1.732932 0.000000 7 C s 82 -1.217925 0.000000 6 C s + 120 -0.965977 0.000000 10 C s 88 -0.618850 0.000000 6 C pz + 102 0.608767 0.000000 7 C pz 101 0.587654 0.000000 7 C py + 95 -0.568593 0.000000 7 C s 125 -0.536806 0.000000 10 C py + 32 0.444380 0.000000 2 O pz 72 -0.423636 0.000000 5 O px + + Vector 168 Occ=0.000000D+00 E= 1.513504D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 1.732932 0.000000 7 C s 213 -1.217925 0.000000 6 C s + 251 -0.965977 0.000000 10 C s 219 -0.618850 0.000000 6 C pz + 233 0.608767 0.000000 7 C pz 232 0.587654 0.000000 7 C py + 226 -0.568593 0.000000 7 C s 256 -0.536806 0.000000 10 C py + 163 0.444380 0.000000 2 O pz 203 -0.423636 0.000000 5 O px + + Vector 169 Occ=0.000000D+00 E= 1.540966D+00 + MO Center= -5.4D-02, -1.7D+00, -7.7D-02, r^2= 4.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -2.830356 0.000000 7 C s 87 -0.979579 0.000000 6 C py + 120 0.883625 0.000000 10 C s 102 -0.745719 0.000000 7 C pz + 74 -0.697885 0.000000 5 O pz 82 0.656310 0.000000 6 C s + 124 0.654143 0.000000 10 C px 95 0.651690 0.000000 7 C s + 86 -0.612688 0.000000 6 C px 128 0.589481 0.000000 10 C d -1 + + Vector 170 Occ=0.000000D+00 E= 1.540966D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 2.830356 0.000000 7 C s 218 0.979579 0.000000 6 C py + 251 -0.883625 0.000000 10 C s 233 0.745719 0.000000 7 C pz + 205 0.697885 0.000000 5 O pz 213 -0.656310 0.000000 6 C s + 255 -0.654143 0.000000 10 C px 226 -0.651690 0.000000 7 C s + 217 0.612688 0.000000 6 C px 259 -0.589481 0.000000 10 C d -1 + + Vector 171 Occ=0.000000D+00 E= 1.593096D+00 + MO Center= 4.3D-01, -1.9D+00, -5.2D-02, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -0.796495 0.000000 7 C s 120 0.666562 0.000000 10 C s + 92 -0.628129 0.000000 6 C d 1 101 -0.543985 0.000000 7 C py + 128 0.495496 0.000000 10 C d -1 125 0.434139 0.000000 10 C py + 100 0.386607 0.000000 7 C px 88 -0.302645 0.000000 6 C pz + 102 0.301610 0.000000 7 C pz 95 0.290031 0.000000 7 C s + + Vector 172 Occ=0.000000D+00 E= 1.593096D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -0.796495 0.000000 7 C s 251 0.666562 0.000000 10 C s + 223 -0.628129 0.000000 6 C d 1 232 -0.543985 0.000000 7 C py + 259 0.495496 0.000000 10 C d -1 256 0.434139 0.000000 10 C py + 231 0.386607 0.000000 7 C px 219 -0.302645 0.000000 6 C pz + 233 0.301610 0.000000 7 C pz 226 0.290031 0.000000 7 C s + + Vector 173 Occ=0.000000D+00 E= 1.605921D+00 + MO Center= 5.2D-01, -1.8D+00, -2.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -3.589822 0.000000 7 C s 120 1.301839 0.000000 10 C s + 82 1.085817 0.000000 6 C s 95 0.982954 0.000000 7 C s + 124 0.851147 0.000000 10 C px 86 -0.794860 0.000000 6 C px + 87 -0.617393 0.000000 6 C py 31 -0.529621 0.000000 2 O py + 102 -0.523621 0.000000 7 C pz 94 0.492404 0.000000 7 C s + + Vector 174 Occ=0.000000D+00 E= 1.605921D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 3.589822 0.000000 7 C s 251 -1.301839 0.000000 10 C s + 213 -1.085817 0.000000 6 C s 226 -0.982954 0.000000 7 C s + 255 -0.851147 0.000000 10 C px 217 0.794860 0.000000 6 C px + 218 0.617393 0.000000 6 C py 162 0.529621 0.000000 2 O py + 233 0.523621 0.000000 7 C pz 225 -0.492404 0.000000 7 C s + + Vector 175 Occ=0.000000D+00 E= 1.658834D+00 + MO Center= 2.1D-01, -1.8D+00, -3.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 3.025448 0.000000 7 C s 120 -1.638484 0.000000 10 C s + 82 -0.847084 0.000000 6 C s 95 -0.808711 0.000000 7 C s + 86 0.805479 0.000000 6 C px 73 -0.637621 0.000000 5 O py + 87 0.599341 0.000000 6 C py 8 -0.494689 0.000000 1 bq px + 130 -0.491611 0.000000 10 C d 1 31 0.483584 0.000000 2 O py + + Vector 176 Occ=0.000000D+00 E= 1.658834D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 3.025448 0.000000 7 C s 251 -1.638484 0.000000 10 C s + 213 -0.847084 0.000000 6 C s 226 -0.808711 0.000000 7 C s + 217 0.805479 0.000000 6 C px 204 -0.637621 0.000000 5 O py + 218 0.599341 0.000000 6 C py 139 -0.494689 0.000000 1 bq px + 261 -0.491611 0.000000 10 C d 1 162 0.483584 0.000000 2 O py + + Vector 177 Occ=0.000000D+00 E= 1.675859D+00 + MO Center= 1.0D+00, -4.3D-01, -4.4D-01, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 2.005032 0.000000 6 C s 96 -1.373049 0.000000 7 C s + 87 1.115087 0.000000 6 C py 2 -1.109174 0.000000 1 bq s + 31 1.002137 0.000000 2 O py 120 0.904243 0.000000 10 C s + 26 -0.882867 0.000000 2 O s 88 -0.861064 0.000000 6 C pz + 30 -0.856214 0.000000 2 O px 4 0.768100 0.000000 1 bq s + + Vector 178 Occ=0.000000D+00 E= 1.675859D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 2.005032 0.000000 6 C s 227 -1.373049 0.000000 7 C s + 218 1.115087 0.000000 6 C py 133 -1.109174 0.000000 1 bq s + 162 1.002137 0.000000 2 O py 251 0.904243 0.000000 10 C s + 157 -0.882867 0.000000 2 O s 219 -0.861064 0.000000 6 C pz + 161 -0.856214 0.000000 2 O px 135 0.768100 0.000000 1 bq s + + Vector 179 Occ=0.000000D+00 E= 1.740350D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 256 -1.443445 0.000000 10 C py 204 -1.414026 0.000000 5 O py + 199 1.125081 0.000000 5 O s 251 -0.864602 0.000000 10 C s + 133 0.846610 0.000000 1 bq s 140 -0.774239 0.000000 1 bq py + 232 0.737551 0.000000 7 C py 255 0.734320 0.000000 10 C px + 137 -0.726492 0.000000 1 bq py 213 -0.644500 0.000000 6 C s + + Vector 180 Occ=0.000000D+00 E= 1.740350D+00 + MO Center= -1.5D-01, -1.6D+00, -7.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 125 1.443445 0.000000 10 C py 73 1.414026 0.000000 5 O py + 68 -1.125081 0.000000 5 O s 120 0.864602 0.000000 10 C s + 2 -0.846610 0.000000 1 bq s 9 0.774239 0.000000 1 bq py + 101 -0.737551 0.000000 7 C py 124 -0.734320 0.000000 10 C px + 6 0.726492 0.000000 1 bq py 82 0.644500 0.000000 6 C s + + Vector 181 Occ=0.000000D+00 E= 1.813258D+00 + MO Center= 3.6D-01, -1.8D+00, -9.2D-02, r^2= 4.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -1.751496 0.000000 7 C s 124 1.397415 0.000000 10 C px + 102 -1.233298 0.000000 7 C pz 73 -1.082382 0.000000 5 O py + 101 -0.794398 0.000000 7 C py 100 0.706743 0.000000 7 C px + 9 -0.700453 0.000000 1 bq py 82 0.586911 0.000000 6 C s + 88 0.576882 0.000000 6 C pz 40 -0.551933 0.000000 3 O s + + Vector 182 Occ=0.000000D+00 E= 1.813258D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 1.751496 0.000000 7 C s 255 -1.397415 0.000000 10 C px + 233 1.233298 0.000000 7 C pz 204 1.082382 0.000000 5 O py + 232 0.794398 0.000000 7 C py 231 -0.706743 0.000000 7 C px + 140 0.700453 0.000000 1 bq py 213 -0.586911 0.000000 6 C s + 219 -0.576882 0.000000 6 C pz 171 0.551933 0.000000 3 O s + + Vector 183 Occ=0.000000D+00 E= 1.852262D+00 + MO Center= 4.6D-01, -2.0D+00, -3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 2.487683 0.000000 6 C s 101 -1.394053 0.000000 7 C py + 96 -1.186049 0.000000 7 C s 88 -1.090081 0.000000 6 C pz + 124 -0.957658 0.000000 10 C px 120 -0.820579 0.000000 10 C s + 86 -0.762597 0.000000 6 C px 26 -0.754511 0.000000 2 O s + 119 0.696809 0.000000 10 C s 81 -0.553920 0.000000 6 C s + + Vector 184 Occ=0.000000D+00 E= 1.852262D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 2.487683 0.000000 6 C s 232 -1.394053 0.000000 7 C py + 227 -1.186049 0.000000 7 C s 219 -1.090081 0.000000 6 C pz + 255 -0.957658 0.000000 10 C px 251 -0.820579 0.000000 10 C s + 217 -0.762597 0.000000 6 C px 157 -0.754511 0.000000 2 O s + 250 0.696809 0.000000 10 C s 212 -0.553920 0.000000 6 C s + + Vector 185 Occ=0.000000D+00 E= 1.897327D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 218 -1.142647 0.000000 6 C py 256 -1.045131 0.000000 10 C py + 233 -0.982610 0.000000 7 C pz 157 0.981644 0.000000 2 O s + 227 -0.906405 0.000000 7 C s 185 -0.829981 0.000000 4 O s + 213 0.748456 0.000000 6 C s 219 0.702180 0.000000 6 C pz + 217 -0.700637 0.000000 6 C px 199 0.581252 0.000000 5 O s + + Vector 186 Occ=0.000000D+00 E= 1.897327D+00 + MO Center= 7.2D-01, -2.1D+00, -2.8D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 87 1.142647 0.000000 6 C py 125 1.045131 0.000000 10 C py + 102 0.982610 0.000000 7 C pz 26 -0.981644 0.000000 2 O s + 96 0.906405 0.000000 7 C s 54 0.829981 0.000000 4 O s + 82 -0.748456 0.000000 6 C s 88 -0.702180 0.000000 6 C pz + 86 0.700637 0.000000 6 C px 68 -0.581252 0.000000 5 O s + + Vector 187 Occ=0.000000D+00 E= 1.907848D+00 + MO Center= 5.0D-01, -1.9D+00, -3.3D-01, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 2.854268 0.000000 7 C s 120 -1.988912 0.000000 10 C s + 124 -1.454189 0.000000 10 C px 100 -1.436209 0.000000 7 C px + 88 1.154875 0.000000 6 C pz 101 1.015061 0.000000 7 C py + 40 -0.991548 0.000000 3 O s 102 -0.872635 0.000000 7 C pz + 113 -0.732591 0.000000 9 H s 126 0.721239 0.000000 10 C pz + + Vector 188 Occ=0.000000D+00 E= 1.907848D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -2.854268 0.000000 7 C s 251 1.988912 0.000000 10 C s + 255 1.454189 0.000000 10 C px 231 1.436209 0.000000 7 C px + 219 -1.154875 0.000000 6 C pz 232 -1.015061 0.000000 7 C py + 171 0.991548 0.000000 3 O s 233 0.872635 0.000000 7 C pz + 244 0.732591 0.000000 9 H s 257 -0.721239 0.000000 10 C pz + + Vector 189 Occ=0.000000D+00 E= 1.994289D+00 + MO Center= 6.8D-01, -2.3D+00, -2.4D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 3.662633 0.000000 7 C s 82 -1.663120 0.000000 6 C s + 87 1.393031 0.000000 6 C py 124 -1.354544 0.000000 10 C px + 102 1.231620 0.000000 7 C pz 120 -1.011951 0.000000 10 C s + 86 0.865740 0.000000 6 C px 108 -0.860296 0.000000 8 H s + 81 0.717578 0.000000 6 C s 54 -0.715299 0.000000 4 O s + + Vector 190 Occ=0.000000D+00 E= 1.994289D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 3.662633 0.000000 7 C s 213 -1.663120 0.000000 6 C s + 218 1.393031 0.000000 6 C py 255 -1.354544 0.000000 10 C px + 233 1.231620 0.000000 7 C pz 251 -1.011951 0.000000 10 C s + 217 0.865740 0.000000 6 C px 239 -0.860296 0.000000 8 H s + 212 0.717578 0.000000 6 C s 185 -0.715299 0.000000 4 O s + + Vector 191 Occ=0.000000D+00 E= 2.004770D+00 + MO Center= 1.1D-01, -2.2D+00, -2.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 -2.441986 0.000000 10 C s 96 2.324952 0.000000 7 C s + 100 -1.530614 0.000000 7 C px 124 -1.493336 0.000000 10 C px + 68 -0.832626 0.000000 5 O s 102 0.710220 0.000000 7 C pz + 131 -0.691544 0.000000 10 C d 2 125 0.610529 0.000000 10 C py + 101 0.600030 0.000000 7 C py 26 0.590419 0.000000 2 O s + + Vector 192 Occ=0.000000D+00 E= 2.004770D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -2.441986 0.000000 10 C s 227 2.324952 0.000000 7 C s + 231 -1.530614 0.000000 7 C px 255 -1.493336 0.000000 10 C px + 199 -0.832626 0.000000 5 O s 233 0.710220 0.000000 7 C pz + 262 -0.691544 0.000000 10 C d 2 256 0.610529 0.000000 10 C py + 232 0.600030 0.000000 7 C py 157 0.590419 0.000000 2 O s + + Vector 193 Occ=0.000000D+00 E= 2.037679D+00 + MO Center= 7.7D-01, -2.4D+00, -5.1D-01, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 3.289635 0.000000 6 C s 96 -2.895271 0.000000 7 C s + 100 -1.748789 0.000000 7 C px 87 -1.686207 0.000000 6 C py + 101 -1.605542 0.000000 7 C py 120 -0.842951 0.000000 10 C s + 88 -0.806842 0.000000 6 C pz 68 0.755517 0.000000 5 O s + 86 -0.704622 0.000000 6 C px 102 -0.615509 0.000000 7 C pz + + Vector 194 Occ=0.000000D+00 E= 2.037679D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 3.289635 0.000000 6 C s 227 -2.895271 0.000000 7 C s + 231 -1.748789 0.000000 7 C px 218 -1.686207 0.000000 6 C py + 232 -1.605542 0.000000 7 C py 251 -0.842951 0.000000 10 C s + 219 -0.806842 0.000000 6 C pz 199 0.755517 0.000000 5 O s + 217 -0.704622 0.000000 6 C px 233 -0.615509 0.000000 7 C pz + + Vector 195 Occ=0.000000D+00 E= 2.056580D+00 + MO Center= 4.5D-01, -2.0D+00, -1.9D-01, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -1.979352 0.000000 7 C s 82 1.700570 0.000000 6 C s + 101 -1.104550 0.000000 7 C py 87 -1.069916 0.000000 6 C py + 26 1.053863 0.000000 2 O s 68 0.915484 0.000000 5 O s + 102 0.882907 0.000000 7 C pz 86 -0.772806 0.000000 6 C px + 40 -0.647684 0.000000 3 O s 120 -0.632864 0.000000 10 C s + + Vector 196 Occ=0.000000D+00 E= 2.056580D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -1.979352 0.000000 7 C s 213 1.700570 0.000000 6 C s + 232 -1.104550 0.000000 7 C py 218 -1.069916 0.000000 6 C py + 157 1.053863 0.000000 2 O s 199 0.915484 0.000000 5 O s + 233 0.882907 0.000000 7 C pz 217 -0.772806 0.000000 6 C px + 171 -0.647684 0.000000 3 O s 251 -0.632864 0.000000 10 C s + + Vector 197 Occ=0.000000D+00 E= 2.127310D+00 + MO Center= 3.5D-01, -2.3D+00, -2.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -3.463241 0.000000 7 C s 120 2.102210 0.000000 10 C s + 124 1.794426 0.000000 10 C px 82 1.516957 0.000000 6 C s + 54 0.969636 0.000000 4 O s 100 0.717472 0.000000 7 C px + 40 -0.712203 0.000000 3 O s 107 -0.651506 0.000000 7 C d 2 + 26 -0.584759 0.000000 2 O s 93 -0.527199 0.000000 6 C d 2 + + Vector 198 Occ=0.000000D+00 E= 2.127310D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -3.463241 0.000000 7 C s 251 2.102210 0.000000 10 C s + 255 1.794426 0.000000 10 C px 213 1.516957 0.000000 6 C s + 185 0.969636 0.000000 4 O s 231 0.717472 0.000000 7 C px + 171 -0.712203 0.000000 3 O s 238 -0.651506 0.000000 7 C d 2 + 157 -0.584759 0.000000 2 O s 224 -0.527199 0.000000 6 C d 2 + + Vector 199 Occ=0.000000D+00 E= 2.165082D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 2.569949 0.000000 10 C s 185 -1.963385 0.000000 4 O s + 199 -1.531903 0.000000 5 O s 227 -1.195000 0.000000 7 C s + 157 1.046806 0.000000 2 O s 218 -0.853366 0.000000 6 C py + 255 -0.624275 0.000000 10 C px 184 0.576646 0.000000 4 O s + 190 -0.565634 0.000000 4 O py 198 0.532605 0.000000 5 O s + + Vector 200 Occ=0.000000D+00 E= 2.165082D+00 + MO Center= 3.5D-02, -2.2D+00, -3.1D-01, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 2.569949 0.000000 10 C s 54 -1.963385 0.000000 4 O s + 68 -1.531903 0.000000 5 O s 96 -1.195000 0.000000 7 C s + 26 1.046806 0.000000 2 O s 87 -0.853366 0.000000 6 C py + 124 -0.624275 0.000000 10 C px 53 0.576646 0.000000 4 O s + 59 -0.565634 0.000000 4 O py 67 0.532605 0.000000 5 O s + + Vector 201 Occ=0.000000D+00 E= 2.196432D+00 + MO Center= 3.0D-01, -1.9D+00, -1.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 -2.526240 0.000000 10 C s 54 2.097756 0.000000 4 O s + 96 2.005802 0.000000 7 C s 82 -1.859955 0.000000 6 C s + 125 1.614189 0.000000 10 C py 40 1.525879 0.000000 3 O s + 100 -1.428728 0.000000 7 C px 26 1.330327 0.000000 2 O s + 87 -1.258342 0.000000 6 C py 68 -1.029877 0.000000 5 O s + + Vector 202 Occ=0.000000D+00 E= 2.196432D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -2.526240 0.000000 10 C s 185 2.097756 0.000000 4 O s + 227 2.005802 0.000000 7 C s 213 -1.859955 0.000000 6 C s + 256 1.614189 0.000000 10 C py 171 1.525879 0.000000 3 O s + 231 -1.428728 0.000000 7 C px 157 1.330327 0.000000 2 O s + 218 -1.258342 0.000000 6 C py 199 -1.029877 0.000000 5 O s + + Vector 203 Occ=0.000000D+00 E= 2.243863D+00 + MO Center= 4.6D-01, -2.0D+00, -2.1D-01, r^2= 3.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -2.903071 0.000000 7 C s 120 2.516405 0.000000 10 C s + 68 -1.719836 0.000000 5 O s 54 -1.570065 0.000000 4 O s + 82 1.387936 0.000000 6 C s 40 1.033373 0.000000 3 O s + 87 -1.016449 0.000000 6 C py 88 -0.918295 0.000000 6 C pz + 101 -0.828028 0.000000 7 C py 53 0.687953 0.000000 4 O s + + Vector 204 Occ=0.000000D+00 E= 2.243863D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 -2.903071 0.000000 7 C s 251 2.516405 0.000000 10 C s + 199 -1.719836 0.000000 5 O s 185 -1.570065 0.000000 4 O s + 213 1.387936 0.000000 6 C s 171 1.033373 0.000000 3 O s + 218 -1.016449 0.000000 6 C py 219 -0.918295 0.000000 6 C pz + 232 -0.828028 0.000000 7 C py 184 0.687953 0.000000 4 O s + + Vector 205 Occ=0.000000D+00 E= 2.298386D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 2.172604 0.000000 10 C s 185 -1.575242 0.000000 4 O s + 157 1.082677 0.000000 2 O s 199 -0.933320 0.000000 5 O s + 213 -0.864481 0.000000 6 C s 184 0.745495 0.000000 4 O s + 219 0.696390 0.000000 6 C pz 237 -0.695049 0.000000 7 C d 1 + 246 0.633113 0.000000 9 H px 238 -0.575458 0.000000 7 C d 2 + + Vector 206 Occ=0.000000D+00 E= 2.298386D+00 + MO Center= 1.5D-01, -2.4D+00, -4.6D-01, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 2.172604 0.000000 10 C s 54 -1.575242 0.000000 4 O s + 26 1.082677 0.000000 2 O s 68 -0.933320 0.000000 5 O s + 82 -0.864481 0.000000 6 C s 53 0.745495 0.000000 4 O s + 88 0.696390 0.000000 6 C pz 106 -0.695049 0.000000 7 C d 1 + 115 0.633113 0.000000 9 H px 107 -0.575458 0.000000 7 C d 2 + + Vector 207 Occ=0.000000D+00 E= 2.422665D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 -1.499239 0.000000 3 O s 219 0.911395 0.000000 6 C pz + 185 0.732236 0.000000 4 O s 237 -0.661119 0.000000 7 C d 1 + 213 0.625794 0.000000 6 C s 238 0.556431 0.000000 7 C d 2 + 221 0.535425 0.000000 6 C d -1 199 -0.501660 0.000000 5 O s + 170 0.489642 0.000000 3 O s 242 -0.488825 0.000000 8 H py + + Vector 208 Occ=0.000000D+00 E= 2.422665D+00 + MO Center= 8.5D-01, -2.3D+00, -1.2D-01, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 -1.499239 0.000000 3 O s 88 0.911395 0.000000 6 C pz + 54 0.732236 0.000000 4 O s 106 -0.661119 0.000000 7 C d 1 + 82 0.625794 0.000000 6 C s 107 0.556431 0.000000 7 C d 2 + 90 0.535425 0.000000 6 C d -1 68 -0.501660 0.000000 5 O s + 39 0.489642 0.000000 3 O s 111 -0.488825 0.000000 8 H py + + Vector 209 Occ=0.000000D+00 E= 2.461767D+00 + MO Center= 6.2D-01, -1.5D+00, 1.3D-01, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 -2.010612 0.000000 3 O s 26 1.603022 0.000000 2 O s + 88 1.511574 0.000000 6 C pz 54 1.258466 0.000000 4 O s + 39 1.101356 0.000000 3 O s 68 -1.051827 0.000000 5 O s + 125 0.876892 0.000000 10 C py 25 -0.834511 0.000000 2 O s + 53 -0.785884 0.000000 4 O s 102 -0.562990 0.000000 7 C pz + + Vector 210 Occ=0.000000D+00 E= 2.461767D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 2.010612 0.000000 3 O s 157 -1.603022 0.000000 2 O s + 219 -1.511574 0.000000 6 C pz 185 -1.258466 0.000000 4 O s + 170 -1.101356 0.000000 3 O s 199 1.051827 0.000000 5 O s + 256 -0.876892 0.000000 10 C py 156 0.834511 0.000000 2 O s + 184 0.785884 0.000000 4 O s 233 0.562990 0.000000 7 C pz + + Vector 211 Occ=0.000000D+00 E= 2.465481D+00 + MO Center= 5.3D-01, -1.6D+00, -3.2D-01, r^2= 4.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 2.655225 0.000000 2 O s 88 1.982798 0.000000 6 C pz + 68 1.509510 0.000000 5 O s 40 -1.313336 0.000000 3 O s + 82 -1.279009 0.000000 6 C s 25 -1.206697 0.000000 2 O s + 125 -1.029270 0.000000 10 C py 102 -0.951010 0.000000 7 C pz + 101 0.885278 0.000000 7 C py 67 -0.860174 0.000000 5 O s + + Vector 212 Occ=0.000000D+00 E= 2.465481D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 157 2.655225 0.000000 2 O s 219 1.982798 0.000000 6 C pz + 199 1.509510 0.000000 5 O s 171 -1.313336 0.000000 3 O s + 213 -1.279009 0.000000 6 C s 156 -1.206697 0.000000 2 O s + 256 -1.029270 0.000000 10 C py 233 -0.951010 0.000000 7 C pz + 232 0.885278 0.000000 7 C py 198 -0.860174 0.000000 5 O s + + Vector 213 Occ=0.000000D+00 E= 2.503859D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -3.127074 0.000000 6 C s 171 2.561544 0.000000 3 O s + 185 2.115294 0.000000 4 O s 256 1.645271 0.000000 10 C py + 157 1.640651 0.000000 2 O s 170 -1.159389 0.000000 3 O s + 184 -1.105087 0.000000 4 O s 177 -0.849124 0.000000 3 O pz + 199 -0.821982 0.000000 5 O s 232 -0.750272 0.000000 7 C py + + Vector 214 Occ=0.000000D+00 E= 2.503859D+00 + MO Center= 3.4D-01, -1.7D+00, 4.7D-02, r^2= 4.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -3.127074 0.000000 6 C s 40 2.561544 0.000000 3 O s + 54 2.115294 0.000000 4 O s 125 1.645271 0.000000 10 C py + 26 1.640651 0.000000 2 O s 39 -1.159389 0.000000 3 O s + 53 -1.105087 0.000000 4 O s 46 -0.849124 0.000000 3 O pz + 68 -0.821982 0.000000 5 O s 101 -0.750272 0.000000 7 C py + + Vector 215 Occ=0.000000D+00 E= 2.548608D+00 + MO Center= 4.4D-01, -1.9D+00, -2.9D-01, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 4.608721 0.000000 6 C s 96 -2.819749 0.000000 7 C s + 68 -2.342266 0.000000 5 O s 101 -1.966859 0.000000 7 C py + 120 1.955894 0.000000 10 C s 40 -1.694037 0.000000 3 O s + 125 1.608724 0.000000 10 C py 26 -1.567951 0.000000 2 O s + 67 0.977888 0.000000 5 O s 86 -0.900038 0.000000 6 C px + + Vector 216 Occ=0.000000D+00 E= 2.548608D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 4.608721 0.000000 6 C s 227 -2.819749 0.000000 7 C s + 199 -2.342266 0.000000 5 O s 232 -1.966859 0.000000 7 C py + 251 1.955894 0.000000 10 C s 171 -1.694037 0.000000 3 O s + 256 1.608724 0.000000 10 C py 157 -1.567951 0.000000 2 O s + 198 0.977888 0.000000 5 O s 217 -0.900038 0.000000 6 C px + + Vector 217 Occ=0.000000D+00 E= 2.713124D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 239 1.486241 0.000000 8 H s 227 -1.476852 0.000000 7 C s + 242 1.288402 0.000000 8 H py 213 0.920182 0.000000 6 C s + 226 -0.876692 0.000000 7 C s 229 0.845893 0.000000 7 C py + 240 0.802153 0.000000 8 H s 199 -0.692786 0.000000 5 O s + 235 0.652292 0.000000 7 C d -1 256 0.612895 0.000000 10 C py + + Vector 218 Occ=0.000000D+00 E= 2.713124D+00 + MO Center= 8.7D-01, -2.9D+00, -3.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 108 -1.486241 0.000000 8 H s 96 1.476852 0.000000 7 C s + 111 -1.288402 0.000000 8 H py 82 -0.920182 0.000000 6 C s + 95 0.876692 0.000000 7 C s 98 -0.845893 0.000000 7 C py + 109 -0.802153 0.000000 8 H s 68 0.692786 0.000000 5 O s + 104 -0.652292 0.000000 7 C d -1 125 -0.612895 0.000000 10 C py + + Vector 219 Occ=0.000000D+00 E= 2.728497D+00 + MO Center= 6.6D-01, -2.4D+00, -7.5D-01, r^2= 2.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 113 -1.651889 0.000000 9 H s 117 -1.396320 0.000000 9 H pz + 105 1.302215 0.000000 7 C d 0 102 -1.257905 0.000000 7 C pz + 99 -1.080232 0.000000 7 C pz 82 -0.988718 0.000000 6 C s + 114 -0.943673 0.000000 9 H s 96 0.935177 0.000000 7 C s + 101 0.865819 0.000000 7 C py 108 0.795277 0.000000 8 H s + + Vector 220 Occ=0.000000D+00 E= 2.728497D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 244 -1.651889 0.000000 9 H s 248 -1.396320 0.000000 9 H pz + 236 1.302215 0.000000 7 C d 0 233 -1.257905 0.000000 7 C pz + 230 -1.080232 0.000000 7 C pz 213 -0.988718 0.000000 6 C s + 245 -0.943673 0.000000 9 H s 227 0.935177 0.000000 7 C s + 232 0.865819 0.000000 7 C py 239 0.795277 0.000000 8 H s + + Vector 221 Occ=0.000000D+00 E= 2.910520D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -0.651379 0.000000 6 C s 195 0.610189 0.000000 4 O d 1 + 193 0.433506 0.000000 4 O d -1 207 0.377995 0.000000 5 O d -1 + 227 0.358178 0.000000 7 C s 171 0.322491 0.000000 3 O s + 194 0.309638 0.000000 4 O d 0 209 -0.269399 0.000000 5 O d 1 + 232 0.251243 0.000000 7 C py 217 0.191598 0.000000 6 C px + + Vector 222 Occ=0.000000D+00 E= 2.910520D+00 + MO Center= -1.2D+00, -2.7D+00, 4.7D-02, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -0.651379 0.000000 6 C s 64 0.610189 0.000000 4 O d 1 + 62 0.433506 0.000000 4 O d -1 76 0.377995 0.000000 5 O d -1 + 96 0.358178 0.000000 7 C s 40 0.322491 0.000000 3 O s + 63 0.309638 0.000000 4 O d 0 78 -0.269399 0.000000 5 O d 1 + 101 0.251243 0.000000 7 C py 86 0.191598 0.000000 6 C px + + Vector 223 Occ=0.000000D+00 E= 2.916225D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 178 -0.542245 0.000000 3 O d -2 182 -0.459847 0.000000 3 O d 2 + 167 -0.453153 0.000000 2 O d 1 227 -0.376851 0.000000 7 C s + 213 0.319260 0.000000 6 C s 251 0.253704 0.000000 10 C s + 194 -0.242458 0.000000 4 O d 0 165 -0.218225 0.000000 2 O d -1 + 168 0.207512 0.000000 2 O d 2 199 -0.187550 0.000000 5 O s + + Vector 224 Occ=0.000000D+00 E= 2.916225D+00 + MO Center= 1.2D+00, -1.0D+00, 3.9D-01, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 47 -0.542245 0.000000 3 O d -2 51 -0.459847 0.000000 3 O d 2 + 36 -0.453153 0.000000 2 O d 1 96 -0.376851 0.000000 7 C s + 82 0.319260 0.000000 6 C s 120 0.253704 0.000000 10 C s + 63 -0.242458 0.000000 4 O d 0 34 -0.218225 0.000000 2 O d -1 + 37 0.207512 0.000000 2 O d 2 68 -0.187550 0.000000 5 O s + + Vector 225 Occ=0.000000D+00 E= 2.940341D+00 + MO Center= 2.7D-01, -1.6D+00, 1.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 0.409901 0.000000 2 O s 63 0.399283 0.000000 4 O d 0 + 51 -0.393398 0.000000 3 O d 2 35 -0.371351 0.000000 2 O d 0 + 125 0.317130 0.000000 10 C py 102 -0.311466 0.000000 7 C pz + 88 0.284671 0.000000 6 C pz 33 -0.277865 0.000000 2 O d -2 + 82 -0.269063 0.000000 6 C s 77 -0.253820 0.000000 5 O d 0 + + Vector 226 Occ=0.000000D+00 E= 2.940341D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 157 -0.409901 0.000000 2 O s 194 -0.399283 0.000000 4 O d 0 + 182 0.393398 0.000000 3 O d 2 166 0.371351 0.000000 2 O d 0 + 256 -0.317130 0.000000 10 C py 233 0.311466 0.000000 7 C pz + 219 -0.284671 0.000000 6 C pz 164 0.277865 0.000000 2 O d -2 + 213 0.269063 0.000000 6 C s 208 0.253820 0.000000 5 O d 0 + + Vector 227 Occ=0.000000D+00 E= 2.947051D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 256 0.697378 0.000000 10 C py 178 -0.611572 0.000000 3 O d -2 + 233 0.522109 0.000000 7 C pz 185 0.485380 0.000000 4 O s + 199 -0.473274 0.000000 5 O s 232 -0.462234 0.000000 7 C py + 219 -0.443388 0.000000 6 C pz 194 0.404126 0.000000 4 O d 0 + 168 -0.298119 0.000000 2 O d 2 244 0.282563 0.000000 9 H s + + Vector 228 Occ=0.000000D+00 E= 2.947051D+00 + MO Center= 4.8D-01, -1.5D+00, 3.6D-01, r^2= 4.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 125 0.697378 0.000000 10 C py 47 -0.611572 0.000000 3 O d -2 + 102 0.522109 0.000000 7 C pz 54 0.485380 0.000000 4 O s + 68 -0.473274 0.000000 5 O s 101 -0.462234 0.000000 7 C py + 88 -0.443388 0.000000 6 C pz 63 0.404126 0.000000 4 O d 0 + 37 -0.298119 0.000000 2 O d 2 113 0.282563 0.000000 9 H s + + Vector 229 Occ=0.000000D+00 E= 2.966769D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 227 1.164324 0.000000 7 C s 213 -1.003359 0.000000 6 C s + 251 -0.623210 0.000000 10 C s 209 -0.591769 0.000000 5 O d 1 + 232 0.583728 0.000000 7 C py 171 0.408318 0.000000 3 O s + 164 -0.352290 0.000000 2 O d -2 244 -0.350277 0.000000 9 H s + 208 -0.325939 0.000000 5 O d 0 255 -0.307987 0.000000 10 C px + + Vector 230 Occ=0.000000D+00 E= 2.966769D+00 + MO Center= -2.2D-01, -1.3D+00, -5.3D-02, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 96 -1.164324 0.000000 7 C s 82 1.003359 0.000000 6 C s + 120 0.623210 0.000000 10 C s 78 0.591769 0.000000 5 O d 1 + 101 -0.583728 0.000000 7 C py 40 -0.408318 0.000000 3 O s + 33 0.352290 0.000000 2 O d -2 113 0.350277 0.000000 9 H s + 77 0.325939 0.000000 5 O d 0 124 0.307987 0.000000 10 C px + + Vector 231 Occ=0.000000D+00 E= 2.987459D+00 + MO Center= 7.3D-02, -1.6D+00, 4.5D-02, r^2= 4.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 0.741149 0.000000 3 O s 82 -0.524402 0.000000 6 C s + 88 -0.523153 0.000000 6 C pz 78 -0.471076 0.000000 5 O d 1 + 51 0.392831 0.000000 3 O d 2 33 0.366659 0.000000 2 O d -2 + 64 -0.362493 0.000000 4 O d 1 101 -0.350844 0.000000 7 C py + 125 0.335505 0.000000 10 C py 63 0.299601 0.000000 4 O d 0 + + Vector 232 Occ=0.000000D+00 E= 2.987459D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 0.741149 0.000000 3 O s 213 -0.524402 0.000000 6 C s + 219 -0.523153 0.000000 6 C pz 209 -0.471076 0.000000 5 O d 1 + 182 0.392831 0.000000 3 O d 2 164 0.366659 0.000000 2 O d -2 + 195 -0.362493 0.000000 4 O d 1 232 -0.350844 0.000000 7 C py + 256 0.335505 0.000000 10 C py 194 0.299601 0.000000 4 O d 0 + + Vector 233 Occ=0.000000D+00 E= 3.017527D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 182 -0.501636 0.000000 3 O d 2 227 -0.407814 0.000000 7 C s + 168 -0.400799 0.000000 2 O d 2 251 0.355813 0.000000 10 C s + 208 0.317926 0.000000 5 O d 0 165 0.294165 0.000000 2 O d -1 + 194 0.267870 0.000000 4 O d 0 199 -0.249043 0.000000 5 O s + 233 -0.221585 0.000000 7 C pz 164 0.220545 0.000000 2 O d -2 + + Vector 234 Occ=0.000000D+00 E= 3.017527D+00 + MO Center= 5.7D-01, -1.2D+00, 7.3D-02, r^2= 4.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 51 0.501636 0.000000 3 O d 2 96 0.407814 0.000000 7 C s + 37 0.400799 0.000000 2 O d 2 120 -0.355813 0.000000 10 C s + 77 -0.317926 0.000000 5 O d 0 34 -0.294165 0.000000 2 O d -1 + 63 -0.267870 0.000000 4 O d 0 68 0.249043 0.000000 5 O s + 102 0.221585 0.000000 7 C pz 33 -0.220545 0.000000 2 O d -2 + + Vector 235 Occ=0.000000D+00 E= 3.033706D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 1.295034 0.000000 6 C s 171 -0.687645 0.000000 3 O s + 208 0.568648 0.000000 5 O d 0 157 -0.490885 0.000000 2 O s + 256 -0.391312 0.000000 10 C py 185 -0.346842 0.000000 4 O s + 164 -0.343299 0.000000 2 O d -2 178 -0.337735 0.000000 3 O d -2 + 212 -0.316145 0.000000 6 C s 217 -0.310092 0.000000 6 C px + + Vector 236 Occ=0.000000D+00 E= 3.033706D+00 + MO Center= 8.1D-02, -1.1D+00, 6.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 -1.295034 0.000000 6 C s 40 0.687645 0.000000 3 O s + 77 -0.568648 0.000000 5 O d 0 26 0.490885 0.000000 2 O s + 125 0.391312 0.000000 10 C py 54 0.346842 0.000000 4 O s + 33 0.343299 0.000000 2 O d -2 47 0.337735 0.000000 3 O d -2 + 81 0.316145 0.000000 6 C s 86 0.310092 0.000000 6 C px + + Vector 237 Occ=0.000000D+00 E= 3.226547D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 207 -0.713200 0.000000 5 O d -1 193 0.588033 0.000000 4 O d -1 + 261 -0.353620 0.000000 10 C d 1 257 -0.234282 0.000000 10 C pz + 205 0.232557 0.000000 5 O pz 167 -0.232200 0.000000 2 O d 1 + 191 0.209085 0.000000 4 O pz 206 -0.205961 0.000000 5 O d -2 + 260 -0.200400 0.000000 10 C d 0 181 0.164097 0.000000 3 O d 1 + + Vector 238 Occ=0.000000D+00 E= 3.226547D+00 + MO Center= -8.6D-01, -1.9D+00, 4.0D-02, r^2= 2.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 76 0.713200 0.000000 5 O d -1 62 -0.588033 0.000000 4 O d -1 + 130 0.353620 0.000000 10 C d 1 126 0.234282 0.000000 10 C pz + 74 -0.232557 0.000000 5 O pz 36 0.232200 0.000000 2 O d 1 + 60 -0.209085 0.000000 4 O pz 75 0.205961 0.000000 5 O d -2 + 129 0.200400 0.000000 10 C d 0 50 -0.164097 0.000000 3 O d 1 + + Vector 239 Occ=0.000000D+00 E= 3.257642D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 181 -0.626395 0.000000 3 O d 1 167 0.618517 0.000000 2 O d 1 + 227 0.453652 0.000000 7 C s 213 -0.393680 0.000000 6 C s + 220 0.390089 0.000000 6 C d -2 217 0.376681 0.000000 6 C px + 251 -0.343532 0.000000 10 C s 161 -0.289895 0.000000 2 O px + 164 0.284376 0.000000 2 O d -2 175 -0.275012 0.000000 3 O px + + Vector 240 Occ=0.000000D+00 E= 3.257642D+00 + MO Center= 1.3D+00, -8.9D-01, 1.4D-01, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 50 0.626395 0.000000 3 O d 1 36 -0.618517 0.000000 2 O d 1 + 96 -0.453652 0.000000 7 C s 82 0.393680 0.000000 6 C s + 89 -0.390089 0.000000 6 C d -2 86 -0.376681 0.000000 6 C px + 120 0.343532 0.000000 10 C s 30 0.289895 0.000000 2 O px + 33 -0.284376 0.000000 2 O d -2 44 0.275012 0.000000 3 O px + + Vector 241 Occ=0.000000D+00 E= 3.335132D+00 + MO Center= 9.3D-01, -1.3D+00, 1.1D-01, r^2= 3.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 -0.627179 0.000000 2 O s 40 0.557451 0.000000 3 O s + 48 0.552458 0.000000 3 O d -1 88 -0.530913 0.000000 6 C pz + 90 0.440156 0.000000 6 C d -1 37 0.439943 0.000000 2 O d 2 + 25 0.393882 0.000000 2 O s 35 0.390086 0.000000 2 O d 0 + 39 -0.388679 0.000000 3 O s 31 0.360546 0.000000 2 O py + + Vector 242 Occ=0.000000D+00 E= 3.335132D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 157 0.627179 0.000000 2 O s 171 -0.557451 0.000000 3 O s + 179 -0.552458 0.000000 3 O d -1 219 0.530913 0.000000 6 C pz + 221 -0.440156 0.000000 6 C d -1 168 -0.439943 0.000000 2 O d 2 + 156 -0.393882 0.000000 2 O s 166 -0.390086 0.000000 2 O d 0 + 170 0.388679 0.000000 3 O s 162 -0.360546 0.000000 2 O py + + Vector 243 Occ=0.000000D+00 E= 3.427069D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 199 -0.911965 0.000000 5 O s 185 0.759497 0.000000 4 O s + 256 0.739492 0.000000 10 C py 258 0.620086 0.000000 10 C d -2 + 184 -0.534514 0.000000 4 O s 206 0.527970 0.000000 5 O d -2 + 234 0.520368 0.000000 7 C d -2 198 0.498667 0.000000 5 O s + 196 0.441360 0.000000 4 O d 2 171 -0.396416 0.000000 3 O s + + Vector 244 Occ=0.000000D+00 E= 3.427069D+00 + MO Center= -5.1D-01, -2.0D+00, -1.4D-02, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 68 0.911965 0.000000 5 O s 54 -0.759497 0.000000 4 O s + 125 -0.739492 0.000000 10 C py 127 -0.620086 0.000000 10 C d -2 + 53 0.534514 0.000000 4 O s 75 -0.527970 0.000000 5 O d -2 + 103 -0.520368 0.000000 7 C d -2 67 -0.498667 0.000000 5 O s + 65 -0.441360 0.000000 4 O d 2 40 0.396416 0.000000 3 O s + + Vector 245 Occ=0.000000D+00 E= 3.446798D+00 + MO Center= -6.7D-01, -2.2D+00, 9.2D-02, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 128 0.624393 0.000000 10 C d -1 62 0.564935 0.000000 4 O d -1 + 64 -0.486694 0.000000 4 O d 1 76 0.460253 0.000000 5 O d -1 + 82 -0.377485 0.000000 6 C s 50 -0.347619 0.000000 3 O d 1 + 92 -0.302145 0.000000 6 C d 1 96 0.298994 0.000000 7 C s + 78 0.278170 0.000000 5 O d 1 60 0.267403 0.000000 4 O pz + + Vector 246 Occ=0.000000D+00 E= 3.446798D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 259 -0.624393 0.000000 10 C d -1 193 -0.564935 0.000000 4 O d -1 + 195 0.486694 0.000000 4 O d 1 207 -0.460253 0.000000 5 O d -1 + 213 0.377485 0.000000 6 C s 181 0.347619 0.000000 3 O d 1 + 223 0.302145 0.000000 6 C d 1 227 -0.298994 0.000000 7 C s + 209 -0.278170 0.000000 5 O d 1 191 -0.267403 0.000000 4 O pz + + Vector 247 Occ=0.000000D+00 E= 3.504236D+00 + MO Center= 1.0D+00, -1.2D+00, 1.4D-01, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 0.675450 0.000000 2 O s 50 0.656193 0.000000 3 O d 1 + 92 0.618991 0.000000 6 C d 1 33 0.541661 0.000000 2 O d -2 + 108 -0.451602 0.000000 8 H s 40 -0.401074 0.000000 3 O s + 104 -0.368777 0.000000 7 C d -1 105 -0.324514 0.000000 7 C d 0 + 25 -0.322051 0.000000 2 O s 36 0.319671 0.000000 2 O d 1 + + Vector 248 Occ=0.000000D+00 E= 3.504236D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 157 -0.675450 0.000000 2 O s 181 -0.656193 0.000000 3 O d 1 + 223 -0.618991 0.000000 6 C d 1 164 -0.541661 0.000000 2 O d -2 + 239 0.451602 0.000000 8 H s 171 0.401074 0.000000 3 O s + 235 0.368777 0.000000 7 C d -1 236 0.324514 0.000000 7 C d 0 + 156 0.322051 0.000000 2 O s 167 -0.319671 0.000000 2 O d 1 + + Vector 249 Occ=0.000000D+00 E= 3.655266D+00 + MO Center= -9.0D-01, -1.6D+00, 9.9D-02, r^2= 2.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 68 1.761066 0.000000 5 O s 73 -1.118774 0.000000 5 O py + 120 -1.018838 0.000000 10 C s 79 -0.855323 0.000000 5 O d 2 + 124 0.810413 0.000000 10 C px 54 0.637262 0.000000 4 O s + 125 -0.632830 0.000000 10 C py 119 -0.629331 0.000000 10 C s + 67 -0.604453 0.000000 5 O s 59 0.458037 0.000000 4 O py + + Vector 250 Occ=0.000000D+00 E= 3.655266D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 199 -1.761066 0.000000 5 O s 204 1.118774 0.000000 5 O py + 251 1.018838 0.000000 10 C s 210 0.855323 0.000000 5 O d 2 + 255 -0.810413 0.000000 10 C px 185 -0.637262 0.000000 4 O s + 256 0.632830 0.000000 10 C py 250 0.629331 0.000000 10 C s + 198 0.604453 0.000000 5 O s 190 -0.458037 0.000000 4 O py + + Vector 251 Occ=0.000000D+00 E= 3.672400D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 157 -1.884158 0.000000 2 O s 213 1.342724 0.000000 6 C s + 163 -0.880011 0.000000 2 O pz 218 0.799335 0.000000 6 C py + 165 0.768662 0.000000 2 O d -1 166 -0.628827 0.000000 2 O d 0 + 156 0.585883 0.000000 2 O s 199 -0.585733 0.000000 5 O s + 162 0.568178 0.000000 2 O py 216 -0.543453 0.000000 6 C pz + + Vector 252 Occ=0.000000D+00 E= 3.672400D+00 + MO Center= 1.4D+00, -6.7D-01, -4.9D-01, r^2= 2.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 26 1.884158 0.000000 2 O s 82 -1.342724 0.000000 6 C s + 32 0.880011 0.000000 2 O pz 87 -0.799335 0.000000 6 C py + 34 -0.768662 0.000000 2 O d -1 35 0.628827 0.000000 2 O d 0 + 25 -0.585883 0.000000 2 O s 68 0.585733 0.000000 5 O s + 31 -0.568178 0.000000 2 O py 85 0.543453 0.000000 6 C pz + + Vector 253 Occ=0.000000D+00 E= 3.693276D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 171 -1.321706 0.000000 3 O s 185 -1.317779 0.000000 4 O s + 177 0.714248 0.000000 3 O pz 180 -0.689687 0.000000 3 O d 0 + 190 -0.657368 0.000000 4 O py 213 0.585811 0.000000 6 C s + 218 0.580009 0.000000 6 C py 196 0.579416 0.000000 4 O d 2 + 251 0.555896 0.000000 10 C s 253 -0.518058 0.000000 10 C py + + Vector 254 Occ=0.000000D+00 E= 3.693276D+00 + MO Center= 8.7D-02, -2.1D+00, 4.4D-01, r^2= 4.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 40 1.321706 0.000000 3 O s 54 1.317779 0.000000 4 O s + 46 -0.714248 0.000000 3 O pz 49 0.689687 0.000000 3 O d 0 + 59 0.657368 0.000000 4 O py 82 -0.585811 0.000000 6 C s + 87 -0.580009 0.000000 6 C py 65 -0.579416 0.000000 4 O d 2 + 120 -0.555896 0.000000 10 C s 122 0.518058 0.000000 10 C py + + Vector 255 Occ=0.000000D+00 E= 3.728532D+00 + MO Center= 1.7D-02, -2.1D+00, 3.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 54 1.297974 0.000000 4 O s 40 -1.245704 0.000000 3 O s + 82 0.685105 0.000000 6 C s 122 0.653305 0.000000 10 C py + 49 -0.652089 0.000000 3 O d 0 46 0.645545 0.000000 3 O pz + 127 -0.614131 0.000000 10 C d -2 90 0.586529 0.000000 6 C d -1 + 59 0.583618 0.000000 4 O py 61 0.551488 0.000000 4 O d -2 + + Vector 256 Occ=0.000000D+00 E= 3.728532D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 185 -1.297974 0.000000 4 O s 171 1.245704 0.000000 3 O s + 213 -0.685105 0.000000 6 C s 253 -0.653305 0.000000 10 C py + 180 0.652089 0.000000 3 O d 0 177 -0.645545 0.000000 3 O pz + 258 0.614131 0.000000 10 C d -2 221 -0.586529 0.000000 6 C d -1 + 190 -0.583618 0.000000 4 O py 192 -0.551488 0.000000 4 O d -2 + + Vector 257 Occ=0.000000D+00 E= 3.797414D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 251 -1.389799 0.000000 10 C s 185 0.969086 0.000000 4 O s + 199 0.780961 0.000000 5 O s 262 0.730693 0.000000 10 C d 2 + 157 -0.723654 0.000000 2 O s 171 -0.668429 0.000000 3 O s + 213 0.612301 0.000000 6 C s 192 0.589005 0.000000 4 O d -2 + 227 0.574614 0.000000 7 C s 206 -0.548888 0.000000 5 O d -2 + + Vector 258 Occ=0.000000D+00 E= 3.797414D+00 + MO Center= -2.0D-01, -1.8D+00, 1.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 120 1.389799 0.000000 10 C s 54 -0.969086 0.000000 4 O s + 68 -0.780961 0.000000 5 O s 131 -0.730693 0.000000 10 C d 2 + 26 0.723654 0.000000 2 O s 40 0.668429 0.000000 3 O s + 82 -0.612301 0.000000 6 C s 61 -0.589005 0.000000 4 O d -2 + 96 -0.574614 0.000000 7 C s 75 0.548888 0.000000 5 O d -2 + + Vector 259 Occ=0.000000D+00 E= 3.830456D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 213 -2.734481 0.000000 6 C s 171 1.694347 0.000000 3 O s + 227 1.474013 0.000000 7 C s 157 1.374714 0.000000 2 O s + 251 -1.310683 0.000000 10 C s 199 0.956693 0.000000 5 O s + 177 -0.889788 0.000000 3 O pz 222 -0.734029 0.000000 6 C d 0 + 162 -0.628986 0.000000 2 O py 262 0.603648 0.000000 10 C d 2 + + Vector 260 Occ=0.000000D+00 E= 3.830456D+00 + MO Center= 5.8D-01, -1.3D+00, 2.6D-01, r^2= 4.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 82 2.734481 0.000000 6 C s 40 -1.694347 0.000000 3 O s + 96 -1.474013 0.000000 7 C s 26 -1.374714 0.000000 2 O s + 120 1.310683 0.000000 10 C s 68 -0.956693 0.000000 5 O s + 46 0.889788 0.000000 3 O pz 91 0.734029 0.000000 6 C d 0 + 31 0.628986 0.000000 2 O py 131 -0.603648 0.000000 10 C d 2 + + Vector 261 Occ=0.000000D+00 E= 4.413526D+00 + MO Center= 0.0D+00, 0.0D+00, 0.0D+00, r^2= 0.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 132 3.694838 0.000000 1 bq s 134 -3.428871 0.000000 1 bq s + 133 0.579311 0.000000 1 bq s 135 -0.432119 0.000000 1 bq s + 199 0.161078 0.000000 5 O s 256 -0.079429 0.000000 10 C py + 251 -0.077224 0.000000 10 C s 212 -0.075327 0.000000 6 C s + 143 -0.071841 0.000000 1 bq py 137 0.065381 0.000000 1 bq py + + Vector 262 Occ=0.000000D+00 E= 4.413526D+00 + MO Center= -1.7D-01, 1.0D+00, 6.9D-03, r^2= 5.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 1 3.694838 0.000000 1 bq s 3 -3.428871 0.000000 1 bq s + 2 0.579311 0.000000 1 bq s 4 -0.432119 0.000000 1 bq s + 68 0.161078 0.000000 5 O s 125 -0.079429 0.000000 10 C py + 120 -0.077224 0.000000 10 C s 81 -0.075327 0.000000 6 C s + 12 -0.071841 0.000000 1 bq py 6 0.065381 0.000000 1 bq py + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 69 69 69 96 28 70 42 28 70 42 + overlap 0.022 0.061 0.028 0.105 0.028 0.032 0.028 0.074 0.085 0.078 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 69 42 42 70 42 55 42 28 69 29 + overlap 0.121 0.113 0.088 0.009 0.011 0.005 0.010 0.008 0.054 0.034 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 96 29 42 24 26 26 27 28 29 27 + overlap 0.025 0.032 0.047 1.013 0.247 0.311 0.319 0.316 0.334 0.221 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 28 29 27 29 29 27 28 38 40 40 + overlap 0.194 0.218 0.008 0.007 0.007 0.006 0.007 1.013 0.237 0.294 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 41 42 43 41 42 43 41 + overlap 0.321 0.365 0.289 0.221 0.252 0.160 0.002 0.010 0.012 0.011 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 42 52 54 54 55 56 57 55 56 57 + overlap 0.002 1.013 0.222 0.249 0.345 0.320 0.311 0.234 0.209 0.218 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 55 57 56 57 56 66 68 68 69 70 + overlap 0.009 0.009 0.005 0.007 0.009 1.013 0.250 0.313 0.358 0.295 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 69 70 71 69 71 70 71 70 80 + overlap 0.315 0.242 0.161 0.216 0.009 0.009 0.005 0.003 0.008 1.018 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 83 42 28 27 42 + overlap 0.172 0.119 0.167 0.202 0.215 0.081 0.066 0.059 0.015 0.030 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 28 41 29 94 95 96 97 98 99 97 + overlap 0.019 0.027 0.011 1.021 0.155 0.332 0.204 0.203 0.200 0.119 + + + alpha 101 102 103 104 105 106 107 108 109 110 + beta 98 99 122 98 99 123 27 108 108 121 + overlap 0.081 0.074 0.006 0.004 0.008 0.005 0.006 0.182 0.108 0.004 + + + alpha 111 112 113 114 115 116 117 118 119 120 + beta 108 113 113 99 97 98 95 118 119 119 + overlap 0.007 0.006 0.179 0.105 0.006 0.006 0.008 1.018 0.172 0.099 + + + alpha 121 122 123 124 125 126 127 128 129 130 + beta 121 122 123 69 56 123 69 57 53 57 + overlap 0.204 0.216 0.163 0.096 0.062 0.090 0.022 0.025 0.006 0.011 + + + alpha 131 + beta 96 + overlap 0.028 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.0000 (Exact = 0.0000) + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -2.000000 -27.000000 -27.000000 52.000000 + + 1 1 0 0 -0.441964 -14.177136 -14.177136 27.912307 + 1 0 1 0 4.327306 87.713318 87.713318 -171.099329 + 1 0 0 1 -0.422229 0.165528 0.165528 -0.753286 + + 2 2 0 0 -54.946711 -189.349651 -189.349651 323.752592 + 2 1 1 0 -9.175349 -32.665107 -32.665107 56.154865 + 2 1 0 1 0.114234 1.143373 1.143373 -2.172512 + 2 0 2 0 -58.857081 -407.162696 -407.162696 755.468312 + 2 0 1 1 2.061404 -2.034765 -2.034765 6.130934 + 2 0 0 2 -41.568577 -60.579338 -60.579338 79.590099 + + + BSSE error = 0.005554811885 + Supermolecular energy = -437.873910031345 + Corrected energy = -437.868355219460 + + + Task times cpu: 238.6s wall: 238.6s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 45 55 + current total bytes 0 0 + maximum total bytes 6397720 23637880 + maximum total K-bytes 6398 23638 + maximum total M-bytes 7 24 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 238.8s wall: 238.8s + force mos in atomic + + + + force mos in atomic + + + + force mos in atomic + + + + force mos in atomic + + + + force mos in atomic + + +