diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 372f00f941..d74b394e55 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -586,6 +586,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np h2o_ccca o2_ccca let "myexit+=$?" +./runtests.mpi.unix procs $np dftd3_c6cn +let "myexit+=$?" fi #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then diff --git a/QA/tests/dftd3_c6cn/dftd3_c6cn.nw b/QA/tests/dftd3_c6cn/dftd3_c6cn.nw new file mode 100644 index 0000000000..2f35714aa3 --- /dev/null +++ b/QA/tests/dftd3_c6cn/dftd3_c6cn.nw @@ -0,0 +1,62 @@ +echo +charge 0 + +geometry noautoz +O 0.92504 0.99938 2.07185 +O 1.68765 1.57908 -0.29568 +H 3.55204 2.68516 0.28628 +C 0.29661 0.89268 3.31517 +C 2.11209 1.80315 2.02170 +C 2.43675 2.01653 0.57987 +H 0.67784 1.56486 4.44460 +O -1.08891 -0.62239 2.15648 +O -1.72707 -1.54708 -0.16299 +H -3.68169 -2.46110 0.48375 +C -0.80690 0.02845 3.35278 +C -2.33997 -1.33013 2.13140 +C -2.56045 -1.79603 0.72196 +H -1.50976 -0.14582 4.51669 +Ca 0.00000 0.00000 0.00000 +O -0.92505 0.99938 -2.07185 +O -1.68765 1.57908 0.29568 +H -3.55205 2.68516 -0.28628 +C -0.29662 0.89268 -3.31516 +C -2.11210 1.80315 -2.02170 +C -2.43676 2.01653 -0.57987 +H -0.67784 1.56486 -4.44460 +O 1.08890 -0.62239 -2.15647 +O 1.72706 -1.54708 0.16299 +H 3.68169 -2.46110 -0.48374 +C 0.80690 0.02845 -3.35278 +C 2.33996 -1.33013 -2.13140 +C 2.56044 -1.79603 -0.72196 +H 1.50975 -0.14582 -4.51669 +H 2.97119 1.25775 2.53560 +H 1.91900 2.79894 2.54200 +H 1.85225 2.99521 0.59220 +H -3.18534 -0.63249 2.44484 +H -2.28804 -2.21902 2.84328 +H -2.02490 -2.77456 0.95706 +H -2.97119 1.25775 -2.53560 +H -1.91901 2.79894 -2.54200 +H -1.85225 2.99521 -0.59220 +H 3.18533 -0.63249 -2.44484 +H 2.28803 -2.21902 -2.84328 +H 2.02489 -2.77456 -0.95706 + +end + +basis "ao basis" spherical +* library def2-svp +end + + + +dft +direct +xc cpbe96 xpbe96 +adft +disp vdw 4 +convergence fast +end +task dft diff --git a/QA/tests/dftd3_c6cn/dftd3_c6cn.out b/QA/tests/dftd3_c6cn/dftd3_c6cn.out new file mode 100644 index 0000000000..c2873421f2 --- /dev/null +++ b/QA/tests/dftd3_c6cn/dftd3_c6cn.out @@ -0,0 +1,5109 @@ + argument 1 = dftd3_c6cn.nw + + + +============================== echo of input deck ============================== +echo +charge 0 + +geometry noautoz +O 0.92504 0.99938 2.07185 +O 1.68765 1.57908 -0.29568 +H 3.55204 2.68516 0.28628 +C 0.29661 0.89268 3.31517 +C 2.11209 1.80315 2.02170 +C 2.43675 2.01653 0.57987 +H 0.67784 1.56486 4.44460 +O -1.08891 -0.62239 2.15648 +O -1.72707 -1.54708 -0.16299 +H -3.68169 -2.46110 0.48375 +C -0.80690 0.02845 3.35278 +C -2.33997 -1.33013 2.13140 +C -2.56045 -1.79603 0.72196 +H -1.50976 -0.14582 4.51669 +Ca 0.00000 0.00000 0.00000 +O -0.92505 0.99938 -2.07185 +O -1.68765 1.57908 0.29568 +H -3.55205 2.68516 -0.28628 +C -0.29662 0.89268 -3.31516 +C -2.11210 1.80315 -2.02170 +C -2.43676 2.01653 -0.57987 +H -0.67784 1.56486 -4.44460 +O 1.08890 -0.62239 -2.15647 +O 1.72706 -1.54708 0.16299 +H 3.68169 -2.46110 -0.48374 +C 0.80690 0.02845 -3.35278 +C 2.33996 -1.33013 -2.13140 +C 2.56044 -1.79603 -0.72196 +H 1.50975 -0.14582 -4.51669 +H 2.97119 1.25775 2.53560 +H 1.91900 2.79894 2.54200 +H 1.85225 2.99521 0.59220 +H -3.18534 -0.63249 2.44484 +H -2.28804 -2.21902 2.84328 +H -2.02490 -2.77456 0.95706 +H -2.97119 1.25775 -2.53560 +H -1.91901 2.79894 -2.54200 +H -1.85225 2.99521 -0.59220 +H 3.18533 -0.63249 -2.44484 +H 2.28803 -2.21902 -2.84328 +H 2.02489 -2.77456 -0.95706 + +end + +basis "ao basis" spherical +* library def2-svp +end + + + +dft +direct +xc cpbe96 xpbe96 +adft +disp vdw 4 +convergence fast +end +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + 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 = durian + program = ../nwchem.oct/bin/LINUX64/nwchem + date = Wed Jan 18 17:23:33 2023 + + compiled = Wed_Jan_18_17:22:36_2023 + source = /home/edo/nwchem/nwchem.oct + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-2075-g1766b18b9d + ga revision = 5.8.1 + use scalapack = T + input = dftd3_c6cn.nw + prefix = dftd3_c6cn. + data base = ./dftd3_c6cn.db + status = restart + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 283637708 doubles = 2164.0 Mbytes + stack = 283637711 doubles = 2164.0 Mbytes + global = 162078691 doubles = 1236.6 Mbytes (distinct from heap & stack) + total = 729354110 doubles = 5564.5 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + Previous task information + ------------------------- + + Theory = dft + Operation = + Status = fail + Qmmm = F + Ignore = F + + + Geometries in the database + -------------------------- + + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 geometry 41 Wed Jan 18 17:23:26 2023 + + The geometry named "geometry" is the default for restart + + + + Basis sets in the database + -------------------------- + + Name Natoms Last Modified + -------------------------------- ------ ------------------------ + 1 ao basis 0 Wed Jan 18 17:23:26 2023 + + The basis set named "ao basis" is the default AO basis for restart + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2 symmetry detected + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 1.57325001 -1.63497862 0.81723511 + 2 O 8.0000 1.48715849 0.85085181 1.39693511 + 3 H 1.0000 3.43840799 0.93612521 2.50301511 + 4 C 6.0000 1.40404232 -3.01777478 0.71053511 + 5 C 6.0000 2.67283822 -1.18496920 1.62100511 + 6 C 6.0000 2.48893475 0.28147458 1.83438511 + 7 H 1.0000 2.14592766 -3.95081393 1.38271511 + 8 O 8.0000 -0.29246821 -2.39803271 -0.80453489 + 9 O 8.0000 -1.67988804 -0.43277642 -1.72922489 + 10 H 1.0000 -3.29904498 -1.70445085 -2.64324489 + 11 C 6.0000 0.37877803 -3.42764475 -0.15369489 + 12 C 6.0000 -1.47779613 -2.79900353 -1.51227489 + 13 C 6.0000 -2.16349760 -1.54802550 -1.97817489 + 14 H 1.0000 0.11261518 -4.76100478 -0.32796489 + 15 Ca 20.0000 0.00000000 0.00000000 -0.18214489 + 16 O 8.0000 -1.57325001 1.63497862 0.81723511 + 17 O 8.0000 -1.48715849 -0.85085181 1.39693511 + 18 H 1.0000 -3.43840799 -0.93612521 2.50301511 + 19 C 6.0000 -1.40404232 3.01777478 0.71053511 + 20 C 6.0000 -2.67283822 1.18496920 1.62100511 + 21 C 6.0000 -2.48893475 -0.28147458 1.83438511 + 22 H 1.0000 -2.14592766 3.95081393 1.38271511 + 23 O 8.0000 0.29246821 2.39803271 -0.80453489 + 24 O 8.0000 1.67988804 0.43277642 -1.72922489 + 25 H 1.0000 3.29904498 1.70445085 -2.64324489 + 26 C 6.0000 -0.37877803 3.42764475 -0.15369489 + 27 C 6.0000 1.47779613 2.79900353 -1.51227489 + 28 C 6.0000 2.16349760 1.54802550 -1.97817489 + 29 H 1.0000 -0.11261518 4.76100478 -0.32796489 + 30 H 1.0000 3.65534837 -1.37683174 1.07560511 + 31 H 1.0000 2.66777495 -1.73991983 2.61679511 + 32 H 1.0000 1.94330025 0.07151956 2.81306511 + 33 H 1.0000 -2.16663093 -3.38072657 -0.81463489 + 34 H 1.0000 -1.18736530 -3.45101564 -2.40116489 + 35 H 1.0000 -1.57994550 -1.58743057 -2.95670489 + 36 H 1.0000 -3.65534837 1.37683174 1.07560511 + 37 H 1.0000 -2.66777495 1.73991983 2.61679511 + 38 H 1.0000 -1.94330025 -0.07151956 2.81306511 + 39 H 1.0000 2.16663093 3.38072657 -0.81463489 + 40 H 1.0000 1.18736530 3.45101564 -2.40116489 + 41 H 1.0000 1.57994550 1.58743057 -2.95670489 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + C 12.000000 + Ca 39.962590 + + + Effective nuclear repulsion energy (a.u.) 2307.7731316294 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2 + Group number 4 + Group order 2 + No. of unique centers 21 + + Symmetry unique atoms + + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 30 31 32 33 34 35 + + + XYZ format geometry + ------------------- + 41 + geometry + O 1.57325001 -1.63497862 0.81723511 + O 1.48715849 0.85085181 1.39693511 + H 3.43840799 0.93612521 2.50301511 + C 1.40404232 -3.01777478 0.71053511 + C 2.67283822 -1.18496920 1.62100511 + C 2.48893475 0.28147458 1.83438511 + H 2.14592766 -3.95081393 1.38271511 + O -0.29246821 -2.39803271 -0.80453489 + O -1.67988804 -0.43277642 -1.72922489 + H -3.29904498 -1.70445085 -2.64324489 + C 0.37877803 -3.42764475 -0.15369489 + C -1.47779613 -2.79900353 -1.51227489 + C -2.16349760 -1.54802550 -1.97817489 + H 0.11261518 -4.76100478 -0.32796489 + Ca 0.00000000 0.00000000 -0.18214489 + O -1.57325001 1.63497862 0.81723511 + O -1.48715849 -0.85085181 1.39693511 + H -3.43840799 -0.93612521 2.50301511 + C -1.40404232 3.01777478 0.71053511 + C -2.67283822 1.18496920 1.62100511 + C -2.48893475 -0.28147458 1.83438511 + H -2.14592766 3.95081393 1.38271511 + O 0.29246821 2.39803271 -0.80453489 + O 1.67988804 0.43277642 -1.72922489 + H 3.29904498 1.70445085 -2.64324489 + C -0.37877803 3.42764475 -0.15369489 + C 1.47779613 2.79900353 -1.51227489 + C 2.16349760 1.54802550 -1.97817489 + H -0.11261518 4.76100478 -0.32796489 + H 3.65534837 -1.37683174 1.07560511 + H 2.66777495 -1.73991983 2.61679511 + H 1.94330025 0.07151956 2.81306511 + H -2.16663093 -3.38072657 -0.81463489 + H -1.18736530 -3.45101564 -2.40116489 + H -1.57994550 -1.58743057 -2.95670489 + H -3.65534837 1.37683174 1.07560511 + H -2.66777495 1.73991983 2.61679511 + H -1.94330025 -0.07151956 2.81306511 + H 2.16663093 3.38072657 -0.81463489 + H 1.18736530 3.45101564 -2.40116489 + H 1.57994550 1.58743057 -2.95670489 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 4 C | 1 O | 2.64031 | 1.39719 + 5 C | 1 O | 2.71072 | 1.43445 + 6 C | 2 O | 2.32913 | 1.23252 + 6 C | 5 C | 2.82184 | 1.49325 + 11 C | 4 C | 2.64970 | 1.40216 + 11 C | 8 O | 2.62819 | 1.39078 + 12 C | 8 O | 2.71666 | 1.43759 + 13 C | 9 O | 2.34481 | 1.24082 + 13 C | 12 C | 2.83597 | 1.50073 + 15 Ca | 1 O | 4.68524 | 2.47932 + 15 Ca | 2 O | 4.40314 | 2.33004 + 15 Ca | 8 O | 4.71428 | 2.49469 + 15 Ca | 9 O | 4.39245 | 2.32439 + 16 O | 15 Ca | 4.68524 | 2.47932 + 17 O | 15 Ca | 4.40314 | 2.33004 + 19 C | 16 O | 2.64031 | 1.39719 + 20 C | 16 O | 2.71072 | 1.43445 + 21 C | 17 O | 2.32913 | 1.23252 + 21 C | 20 C | 2.82184 | 1.49325 + 23 O | 15 Ca | 4.71428 | 2.49469 + 24 O | 15 Ca | 4.39245 | 2.32439 + 26 C | 19 C | 2.64970 | 1.40216 + 26 C | 23 O | 2.62819 | 1.39078 + 27 C | 23 O | 2.71666 | 1.43759 + 28 C | 24 O | 2.34481 | 1.24082 + 28 C | 27 C | 2.83597 | 1.50073 + 30 H | 5 C | 2.15429 | 1.14000 + 31 H | 5 C | 2.15428 | 1.14000 + 32 H | 6 C | 2.15430 | 1.14001 + 33 H | 12 C | 2.15428 | 1.14000 + 34 H | 12 C | 2.15428 | 1.14000 + 35 H | 13 C | 2.15429 | 1.14000 + 36 H | 20 C | 2.15429 | 1.14000 + 37 H | 20 C | 2.15428 | 1.14000 + 38 H | 21 C | 2.15430 | 1.14001 + 39 H | 27 C | 2.15428 | 1.14000 + 40 H | 27 C | 2.15428 | 1.14000 + 41 H | 28 C | 2.15429 | 1.14000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 38 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 4 C | 1 O | 5 C | 116.49 + 4 C | 1 O | 15 Ca | 123.03 + 5 C | 1 O | 15 Ca | 120.36 + 6 C | 2 O | 15 Ca | 126.20 + 1 O | 4 C | 11 C | 115.15 + 1 O | 5 C | 6 C | 107.08 + 1 O | 5 C | 30 H | 109.86 + 1 O | 5 C | 31 H | 109.47 + 6 C | 5 C | 30 H | 109.86 + 6 C | 5 C | 31 H | 110.65 + 30 H | 5 C | 31 H | 109.86 + 2 O | 6 C | 5 C | 120.20 + 2 O | 6 C | 32 H | 90.04 + 5 C | 6 C | 32 H | 90.04 + 11 C | 8 O | 12 C | 114.95 + 11 C | 8 O | 15 Ca | 122.57 + 12 C | 8 O | 15 Ca | 119.18 + 13 C | 9 O | 15 Ca | 125.63 + 4 C | 11 C | 8 O | 115.15 + 8 O | 12 C | 13 C | 107.28 + 8 O | 12 C | 33 H | 109.83 + 8 O | 12 C | 34 H | 109.47 + 13 C | 12 C | 33 H | 109.83 + 13 C | 12 C | 34 H | 110.55 + 33 H | 12 C | 34 H | 109.83 + 9 O | 13 C | 12 C | 120.59 + 9 O | 13 C | 35 H | 90.22 + 12 C | 13 C | 35 H | 90.22 + 1 O | 15 Ca | 2 O | 64.06 + 1 O | 15 Ca | 8 O | 62.68 + 1 O | 15 Ca | 9 O | 127.16 + 1 O | 15 Ca | 16 O | 132.46 + 1 O | 15 Ca | 17 O | 83.74 + 1 O | 15 Ca | 23 O | 131.31 + 1 O | 15 Ca | 24 O | 86.13 + 2 O | 15 Ca | 8 O | 126.51 + 2 O | 15 Ca | 9 O | 168.62 + 2 O | 15 Ca | 16 O | 83.74 + 2 O | 15 Ca | 17 O | 94.67 + 2 O | 15 Ca | 23 O | 75.12 + 2 O | 15 Ca | 24 O | 85.51 + 8 O | 15 Ca | 9 O | 64.55 + 8 O | 15 Ca | 16 O | 131.31 + 8 O | 15 Ca | 17 O | 75.12 + 8 O | 15 Ca | 23 O | 151.11 + 8 O | 15 Ca | 24 O | 95.60 + 9 O | 15 Ca | 16 O | 86.13 + 9 O | 15 Ca | 17 O | 85.51 + 9 O | 15 Ca | 23 O | 95.60 + 9 O | 15 Ca | 24 O | 96.55 + 16 O | 15 Ca | 17 O | 64.06 + 16 O | 15 Ca | 23 O | 62.68 + 16 O | 15 Ca | 24 O | 127.16 + 17 O | 15 Ca | 23 O | 126.51 + 17 O | 15 Ca | 24 O | 168.62 + 23 O | 15 Ca | 24 O | 64.55 + 15 Ca | 16 O | 19 C | 123.03 + 15 Ca | 16 O | 20 C | 120.36 + 19 C | 16 O | 20 C | 116.49 + 15 Ca | 17 O | 21 C | 126.20 + 16 O | 19 C | 26 C | 115.15 + 16 O | 20 C | 21 C | 107.08 + 16 O | 20 C | 36 H | 109.86 + 16 O | 20 C | 37 H | 109.47 + 21 C | 20 C | 36 H | 109.86 + 21 C | 20 C | 37 H | 110.65 + 36 H | 20 C | 37 H | 109.86 + 17 O | 21 C | 20 C | 120.20 + 17 O | 21 C | 38 H | 90.04 + 20 C | 21 C | 38 H | 90.04 + 15 Ca | 23 O | 26 C | 122.57 + 15 Ca | 23 O | 27 C | 119.18 + 26 C | 23 O | 27 C | 114.95 + 15 Ca | 24 O | 28 C | 125.63 + 19 C | 26 C | 23 O | 115.15 + 23 O | 27 C | 28 C | 107.28 + 23 O | 27 C | 39 H | 109.83 + 23 O | 27 C | 40 H | 109.47 + 28 C | 27 C | 39 H | 109.83 + 28 C | 27 C | 40 H | 110.55 + 39 H | 27 C | 40 H | 109.83 + 24 O | 28 C | 27 C | 120.59 + 24 O | 28 C | 41 H | 90.22 + 27 C | 28 C | 41 H | 90.22 + ------------------------------------------------------------------------------ + number of included internuclear angles: 84 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * def2-svp on all atoms + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.26617678E+03 -0.005343 + 1 S 3.40870102E+02 -0.039890 + 1 S 7.73631352E+01 -0.178539 + 1 S 2.14796449E+01 -0.464277 + 1 S 6.65894331E+00 -0.443097 + + 2 S 8.09759757E-01 1.000000 + + 3 S 2.55307722E-01 1.000000 + + 4 P 1.77215043E+01 0.043395 + 4 P 3.86355054E+00 0.230941 + 4 P 1.04809209E+00 0.513753 + + 5 P 2.76415444E-01 1.000000 + + 6 D 1.20000000E+00 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30107010E+01 0.019682 + 1 S 1.96225720E+00 0.137965 + 1 S 4.44537960E-01 0.478319 + + 2 S 1.21949620E-01 1.000000 + + 3 P 8.00000000E-01 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.23840169E+03 0.005457 + 1 S 1.86290050E+02 0.040638 + 1 S 4.22511763E+01 0.180256 + 1 S 1.16765579E+01 0.463151 + 1 S 3.59305065E+00 0.440872 + + 2 S 4.02451474E-01 1.000000 + + 3 S 1.30901827E-01 1.000000 + + 4 P 9.46809706E+00 0.038388 + 4 P 2.01035451E+00 0.211170 + 4 P 5.47710047E-01 0.513282 + + 5 P 1.52686138E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + Ca (Calcium) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.51387139E+04 0.003948 + 1 S 5.27641113E+03 0.030234 + 1 S 1.20046926E+03 0.149520 + 1 S 3.38718105E+02 0.515973 + 1 S 1.09853859E+02 1.033951 + 1 S 3.76088803E+01 0.769379 + + 2 S 7.31079776E+01 -0.282685 + 2 S 8.24077057E+00 1.679609 + 2 S 3.29598130E+00 1.280377 + + 3 S 5.23418009E+00 -0.007687 + 3 S 8.41872205E-01 0.025382 + 3 S 3.65102940E-01 0.016512 + + 4 S 5.12224029E-02 1.000000 + + 5 S 1.98251114E-02 1.000000 + + 6 P 4.13113139E+02 0.020327 + 6 P 9.69357862E+01 0.147303 + 6 P 3.03721547E+01 0.548872 + 6 P 1.06847768E+01 1.044066 + 6 P 3.88212584E+00 0.686535 + + 7 P 1.79930163E+00 0.754102 + 7 P 6.91890565E-01 1.340930 + 7 P 2.63640241E-01 0.563920 + + 8 P 7.49790000E-02 1.000000 + + 9 D 5.49790939E+00 0.073770 + 9 D 1.31771280E+00 0.260529 + 9 D 3.21886826E-01 0.452338 + + 10 D 7.05286149E-02 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O def2-svp 6 14 3s2p1d + H def2-svp 3 5 2s1p + C def2-svp 6 14 3s2p1d + Ca def2-svp 10 24 5s3p2d + + + Basis "cd basis" -> "" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.87682166E+03 0.144356 + 1 S 1.00474430E+03 0.292004 + 1 S 3.69757995E+02 1.025852 + 1 S 1.42944240E+02 2.287552 + 1 S 5.78366425E+01 3.608024 + 1 S 2.43864983E+01 2.373787 + 1 S 1.06622662E+01 0.048941 + + 2 S 4.80704370E+00 1.000000 + + 3 S 2.22107700E+00 1.000000 + + 4 S 1.04477950E+00 1.000000 + + 5 S 4.96842500E-01 1.000000 + + 6 S 2.37138400E-01 1.000000 + + 7 P 6.42613382E+01 -0.012666 + 7 P 1.63006076E+01 -0.037874 + + 8 P 4.35505420E+00 1.000000 + + 9 P 1.20195540E+00 1.000000 + + 10 P 3.35419600E-01 1.000000 + + 11 D 9.21466110E+00 -0.059791 + 11 D 2.84352510E+00 -0.084672 + + 12 D 9.95575900E-01 1.000000 + + 13 D 3.64944100E-01 1.000000 + + 14 F 2.64201150E+00 1.000000 + 14 F 7.34561300E-01 1.000000 + + 15 G 1.39310000E+00 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.56752927E+01 0.018689 + 1 S 3.60635780E+00 0.063167 + 1 S 1.20800160E+00 0.120461 + + 2 S 4.72679400E-01 1.000000 + + 3 S 2.01810000E-01 1.000000 + + 4 P 2.02813650E+00 1.000000 + 4 P 5.35873000E-01 1.000000 + + 5 D 2.21651240E+00 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.86109163E+03 0.074417 + 1 S 6.42993976E+02 0.165396 + 1 S 2.35110572E+02 0.557648 + 1 S 9.07028894E+01 1.310830 + 1 S 3.67794552E+01 2.169468 + 1 S 1.56046273E+01 1.766885 + 1 S 6.89072940E+00 0.293077 + + 2 S 3.14788500E+00 1.000000 + + 3 S 1.47772870E+00 1.000000 + + 4 S 7.07646600E-01 1.000000 + + 5 S 3.43012200E-01 1.000000 + + 6 S 1.66945300E-01 1.000000 + + 7 P 1.35472892E+01 -0.020648 + 7 P 5.46694190E+00 -0.011528 + + 8 P 2.17517210E+00 1.000000 + + 9 P 8.58219400E-01 1.000000 + + 10 P 3.37672000E-01 1.000000 + + 11 D 5.92872530E+00 -0.022595 + 11 D 1.98092090E+00 -0.047683 + + 12 D 8.05541700E-01 1.000000 + + 13 D 3.53124400E-01 1.000000 + + 14 F 1.67556260E+00 0.008880 + 14 F 5.99753600E-01 0.006990 + + 15 G 1.00246000E+00 1.000000 + + Ca (Calcium) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.79176370E+04 0.683165 + 1 S 8.06145969E+03 0.391831 + 1 S 3.60134247E+03 2.639130 + 1 S 1.62001226E+03 4.373424 + 1 S 7.78428485E+02 9.572279 + 1 S 3.57755424E+02 13.171518 + 1 S 1.72702605E+02 8.997857 + 1 S 8.49193850E+01 -0.454548 + 1 S 4.10281476E+01 -0.498741 + 1 S 2.01494249E+01 9.207937 + 1 S 1.02489427E+01 7.230122 + 1 S 5.05551490E+00 -1.903949 + + 2 S 2.62238940E+00 1.000000 + + 3 S 1.34588640E+00 1.000000 + + 4 S 6.96338100E-01 1.000000 + + 5 S 3.56506900E-01 1.000000 + + 6 S 1.85382900E-01 1.000000 + + 7 S 9.75465000E-02 1.000000 + + 8 S 5.08517000E-02 1.000000 + + 9 P 1.25452782E+01 -0.006007 + 9 P 3.50254090E+00 -0.006606 + + 10 P 1.00110180E+00 1.000000 + + 11 P 2.90272100E-01 1.000000 + + 12 P 8.45726000E-02 1.000000 + + 13 D 9.50069870E+00 0.001266 + 13 D 3.02100150E+00 0.002940 + + 14 D 9.76366800E-01 1.000000 + + 15 D 3.18691800E-01 1.000000 + + 16 D 1.04368700E-01 1.000000 + + 17 F 2.45319310E+00 -0.008331 + 17 F 7.22936500E-01 -0.000644 + 17 F 2.11712100E-01 0.002125 + + 18 G 9.85487500E-01 1.000000 + + + + Summary of "cd basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O weigend coulomb fitting 15 49 6s4p3d1f1g + H weigend coulomb fitting 5 11 3s1p1d + C weigend coulomb fitting 15 49 6s4p3d1f1g + Ca weigend coulomb fitting 18 56 8s4p4d1f1g + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O def2-svp 6 14 3s2p1d + H def2-svp 3 5 2s1p + C def2-svp 6 14 3s2p1d + Ca def2-svp 10 24 5s3p2d + + + Symmetry analysis of basis + -------------------------- + + a 204 + b 200 + + max2e 50625 + mem2 3995439 + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 41 + No. of electrons : 176 + Alpha electrons : 88 + Beta electrons : 88 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 404 + number of shells: 190 + A Charge density fitting basis will be used. + CD basis - number of functions: 1256 + number of shells: 418 + An Exch-Corr fitting basis will be used. + XC basis - number of functions: 1256 + number of shells: 418 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PerdewBurkeErnzerhof Exchange Functional 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-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 14.0 434 + H 0.35 45 15.0 434 + C 0.70 49 15.0 434 + Ca 1.80 112 11.0 590 + Grid pruning is: on + Number of quadrature shells: 1052 + 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(40%) Levelshifting(0.0) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 50 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-08 + + Dispersion Parameters + --------------------- + + DFT-D3BJ Model + s6 scale factor : 1.000000000000 + s8 scale factor : 0.787500000000 + a1 parameter : 0.428900000000 + a2 parameter : 4.440700000000 + vdW contrib : -0.048085148437 + + + !! nbf/nmo/basis-name mismatch + nbf= 404 nbf_file= 126 + nmo= 404 nmo_file= 126 + basis="ao basis" basis_file="ao basis" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Loading old vectors from job with title : + + + + + Load of old vectors failed. Forcing atomic density guess + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1735.67324142 + WARNING: movecs_in_org=./dftd3_c6cn.movecs not equal to movecs_in=atomic + Time after variat. SCF: 2.5 + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 204999296. + This is reduced with Schwarz screening to: 73150696. + Incore requires a per proc buffer size of: 66217577. + Minimum dble words available (all nodes) is: 567222060 + This is reduced (for later use) to: 564596898 + proc 0 Suggested buffer size is: 66217577 + Max Suggested buffer size is: 66217577 + no. integral batches is: 1722 + + Incore memory use for 3-center 2e- integrals is turned off. + Time prior to 1st pass: 2.5 + + Grid_pts file = ./dftd3_c6cn.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 224 Max. recs in file = 799870 + + Grid integrated density: 176.001590714188 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 280.84 280835188 + Stack Space remaining (MW): 283.63 283633564 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=40,ls=0.0,diis 1 -1749.6966330194 -4.06D+03 1.75D-02 2.25D+02 24.7 + Grid integrated density: 176.001463198804 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 2 -1747.1805575046 2.52D+00 4.78D-02 3.63D+01 58.1 + Grid integrated density: 176.001124949100 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 3 -1735.6985603066 1.15D+01 3.04D-02 4.02D+01 88.9 + Grid integrated density: 176.001176248918 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 4 -1744.4309288276 -8.73D+00 1.28D-02 4.38D+00 120.0 + Grid integrated density: 176.001300898194 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 5 -1745.5022471668 -1.07D+00 6.70D-03 5.63D-01 151.3 + Grid integrated density: 176.001472327051 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 6 -1745.6949768093 -1.93D-01 4.07D-03 4.34D-01 184.8 + Grid integrated density: 176.001873981710 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 7 -1745.8541579663 -1.59D-01 2.82D-03 1.86D-02 216.1 + Grid integrated density: 176.002213203574 + Requested integration accuracy: 0.10E-05 + Resetting Diis + d=40,ls=0.0,diis 8 -1745.8448040339 9.35D-03 1.61D-03 2.03D-01 247.6 + Grid integrated density: 176.002422745282 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 9 -1745.8875522103 -4.27D-02 5.13D-03 8.39D-02 281.4 + Grid integrated density: 176.002425180379 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 10 -1745.7870689634 1.00D-01 1.76D-03 7.28D-01 314.4 + Grid integrated density: 176.002423387900 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 11 -1745.7843062001 2.76D-03 4.43D-03 5.97D-01 347.7 + Grid integrated density: 176.002549533899 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 12 -1745.9054198470 -1.21D-01 1.17D-03 9.05D-03 381.3 + Grid integrated density: 176.002574476847 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 13 -1745.9043686481 1.05D-03 1.41D-03 2.37D-02 414.2 + Grid integrated density: 176.002610863902 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 14 -1745.8740226323 3.03D-02 2.66D-04 1.67D-01 449.9 + Grid integrated density: 176.002618018394 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 15 -1745.8724543881 1.57D-03 2.98D-04 1.84D-01 483.7 + Grid integrated density: 176.002626374073 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 16 -1745.8624500352 1.00D-02 4.67D-04 2.32D-01 517.3 + Grid integrated density: 176.002618234842 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 17 -1745.8756540015 -1.32D-02 7.44D-05 1.76D-01 550.5 + Grid integrated density: 176.002620721366 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 18 -1745.8733335163 2.32D-03 1.39D-04 1.88D-01 584.7 + Grid integrated density: 176.002623441469 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 19 -1745.8691397524 4.19D-03 1.03D-03 2.07D-01 617.9 + Grid integrated density: 176.002639540934 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 20 -1745.8366790478 3.25D-02 2.91D-03 3.43D-01 652.0 + Grid integrated density: 176.002570159972 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 21 -1745.9096964087 -7.30D-02 5.69D-04 1.06D-02 686.1 + Grid integrated density: 176.002564119878 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 22 -1745.9121705391 -2.47D-03 1.72D-04 7.07D-04 719.8 + Grid integrated density: 176.002568880379 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 23 -1745.9121659978 4.54D-06 1.11D-04 1.66D-03 754.0 + Grid integrated density: 176.002567244099 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 24 -1745.9124569981 -2.91D-04 5.84D-05 5.71D-04 790.6 + Grid integrated density: 176.002566368544 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 25 -1745.9125599639 -1.03D-04 5.10D-05 2.06D-04 824.8 + Grid integrated density: 176.002565303808 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 26 -1745.9126073221 -4.74D-05 2.36D-05 2.87D-05 858.2 + Grid integrated density: 176.002564753522 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 27 -1745.9126177580 -1.04D-05 6.30D-06 1.40D-06 891.8 + Grid integrated density: 176.002564608030 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 28 -1745.9126200887 -2.33D-06 8.16D-07 8.84D-09 925.2 + Grid integrated density: 176.002564589568 + Requested integration accuracy: 0.10E-05 + d=40,ls=0.0,diis 29 -1745.9126209081 -8.19D-07 5.25D-07 7.82D-10 959.4 + + + Total DFT energy = -1745.912620908059 + One electron energy = -6989.080000568495 + Coulomb energy = 3110.819340892635 + Exchange-Corr. energy = -175.377007713156 + Nuclear repulsion energy = 2307.773131629394 + + Dispersion correction = -0.048085148437 + + Numeric. integr. density = 176.002564589568 + + Total iterative time = 956.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a 45.0 45.0 + b 43.0 43.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.437905D+02 Symmetry=a + MO Center= -3.6D-21, -4.5D-21, -1.8D-01, r^2= 2.3D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 161 0.995033 15 Ca s + + Vector 2 Occ=2.000000D+00 E=-1.881805D+01 Symmetry=b + MO Center= -2.9D-09, 3.1D-09, 8.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698694 1 O s 185 -0.698694 16 O s + 2 -0.032383 1 O s 186 0.032383 16 O s + 3 0.027769 1 O s 187 -0.027769 16 O s + + Vector 3 Occ=2.000000D+00 E=-1.881803D+01 Symmetry=a + MO Center= 2.9D-09, -3.1D-09, 8.2D-01, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698679 1 O s 185 0.698679 16 O s + 2 -0.032141 1 O s 186 -0.032141 16 O s + 3 0.026946 1 O s 187 0.026946 16 O s + + Vector 4 Occ=2.000000D+00 E=-1.881597D+01 Symmetry=b + MO Center= 2.0D-10, 1.7D-09, -8.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 0.698687 8 O s 265 -0.698687 23 O s + 82 -0.032472 8 O s 266 0.032472 23 O s + 83 0.028189 8 O s 267 -0.028189 23 O s + + Vector 5 Occ=2.000000D+00 E=-1.881595D+01 Symmetry=a + MO Center= -2.0D-10, -1.7D-09, -8.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 0.698671 8 O s 265 0.698671 23 O s + 82 -0.032195 8 O s 266 -0.032195 23 O s + 83 0.026874 8 O s 267 0.026874 23 O s + + Vector 6 Occ=2.000000D+00 E=-1.871490D+01 Symmetry=a + MO Center= 7.4D-09, 4.2D-09, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.698480 2 O s 199 0.698480 17 O s + 16 -0.032479 2 O s 200 -0.032479 17 O s + 17 0.027280 2 O s 201 0.027280 17 O s + + Vector 7 Occ=2.000000D+00 E=-1.871490D+01 Symmetry=b + MO Center= -7.4D-09, -4.2D-09, 1.4D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.698638 2 O s 199 -0.698638 17 O s + 16 -0.032471 2 O s 200 0.032471 17 O s + 17 0.027264 2 O s 201 -0.027264 17 O s + + Vector 8 Occ=2.000000D+00 E=-1.871420D+01 Symmetry=b + MO Center= -6.3D-09, -1.6D-09, -1.7D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.698651 9 O s 279 -0.698651 24 O s + 96 -0.032418 9 O s 280 0.032418 24 O s + 97 0.027314 9 O s 281 -0.027314 24 O s + + Vector 9 Occ=2.000000D+00 E=-1.871420D+01 Symmetry=a + MO Center= 6.3D-09, 1.6D-09, -1.7D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.698505 9 O s 279 0.698505 24 O s + 96 -0.032284 9 O s 280 -0.032284 24 O s + 97 0.026765 9 O s 281 0.026765 24 O s + + Vector 10 Occ=2.000000D+00 E=-1.481092D+01 Symmetry=a + MO Center= -3.2D-19, -1.3D-19, -1.8D-01, r^2= 4.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 162 1.036495 15 Ca s 161 -0.321646 15 Ca s + 163 0.031697 15 Ca s 164 -0.028050 15 Ca s + + Vector 11 Occ=2.000000D+00 E=-1.225040D+01 Symmetry=b + MO Center= 3.5D-19, -4.8D-19, -1.8D-01, r^2= 3.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 166 0.909249 15 Ca px 167 0.401755 15 Ca py + + Vector 12 Occ=2.000000D+00 E=-1.224947D+01 Symmetry=a + MO Center= -3.7D-19, 1.7D-18, -1.8D-01, r^2= 3.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.994219 15 Ca pz + + Vector 13 Occ=2.000000D+00 E=-1.224897D+01 Symmetry=b + MO Center= -4.1D-19, -7.3D-19, -1.8D-01, r^2= 3.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 167 0.909174 15 Ca py 166 -0.401780 15 Ca px + + Vector 14 Occ=2.000000D+00 E=-9.976426D+00 Symmetry=a + MO Center= 8.8D-16, -1.4D-17, 6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.685207 4 C s 218 0.685207 19 C s + 114 0.137008 11 C s 298 0.137008 26 C s + 35 0.032876 4 C s 219 0.032876 19 C s + + Vector 15 Occ=2.000000D+00 E=-9.976407D+00 Symmetry=b + MO Center= -1.8D-12, -2.1D-13, 6.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.687351 4 C s 218 -0.687351 19 C s + 114 0.125982 11 C s 298 -0.125982 26 C s + 35 0.032503 4 C s 219 -0.032503 19 C s + + Vector 16 Occ=2.000000D+00 E=-9.975946D+00 Symmetry=a + MO Center= 1.8D-12, 2.1D-13, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.685067 11 C s 298 0.685067 26 C s + 34 -0.136289 4 C s 218 -0.136289 19 C s + 115 0.033809 11 C s 299 0.033809 26 C s + + Vector 17 Occ=2.000000D+00 E=-9.975940D+00 Symmetry=b + MO Center= -1.7D-16, 8.9D-16, -1.3D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 0.687201 11 C s 298 -0.687201 26 C s + 34 -0.125223 4 C s 218 0.125223 19 C s + 115 0.033578 11 C s 299 -0.033578 26 C s + + Vector 18 Occ=2.000000D+00 E=-9.963272D+00 Symmetry=a + MO Center= -1.2D-10, 5.1D-11, 1.6D+00, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.698225 5 C s 232 0.698225 20 C s + 49 0.037272 5 C s 233 0.037272 20 C s + 50 -0.025605 5 C s 234 -0.025605 20 C s + + Vector 19 Occ=2.000000D+00 E=-9.963266D+00 Symmetry=b + MO Center= 1.2D-10, -5.1D-11, 1.6D+00, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.698233 5 C s 232 -0.698233 20 C s + 49 0.037067 5 C s 233 -0.037067 20 C s + + Vector 20 Occ=2.000000D+00 E=-9.960577D+00 Symmetry=a + MO Center= 9.2D-09, 1.8D-08, -1.5D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.698246 12 C s 312 0.698246 27 C s + 129 0.037048 12 C s 313 0.037048 27 C s + 130 -0.025127 12 C s 314 -0.025127 27 C s + + Vector 21 Occ=2.000000D+00 E=-9.960575D+00 Symmetry=b + MO Center= -9.2D-09, -1.8D-08, -1.5D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.698248 12 C s 312 -0.698248 27 C s + 129 0.036915 12 C s 313 -0.036915 27 C s + + Vector 22 Occ=2.000000D+00 E=-9.945997D+00 Symmetry=a + MO Center= -3.9D-09, -4.5D-10, 1.8D+00, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.698222 6 C s 246 0.698222 21 C s + 63 0.037504 6 C s 247 0.037504 21 C s + 64 -0.025946 6 C s 248 -0.025946 21 C s + + Vector 23 Occ=2.000000D+00 E=-9.945992D+00 Symmetry=b + MO Center= 3.9D-09, 4.5D-10, 1.8D+00, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.698236 6 C s 246 -0.698236 21 C s + 63 0.037392 6 C s 247 -0.037392 21 C s + 64 -0.025542 6 C s 248 0.025542 21 C s + + Vector 24 Occ=2.000000D+00 E=-9.943882D+00 Symmetry=a + MO Center= 9.5D-15, 4.7D-15, -2.0D+00, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.698245 13 C s 326 0.698245 28 C s + 143 0.037314 13 C s 327 0.037314 28 C s + 144 -0.026819 13 C s 328 -0.026819 28 C s + + Vector 25 Occ=2.000000D+00 E=-9.943874D+00 Symmetry=b + MO Center= 1.8D-15, 3.3D-16, -2.0D+00, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.698261 13 C s 326 -0.698261 28 C s + 143 0.037045 13 C s 327 -0.037045 28 C s + + Vector 26 Occ=2.000000D+00 E=-1.552066D+00 Symmetry=a + MO Center= -2.7D-19, 1.1D-19, -1.8D-01, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 163 1.062496 15 Ca s 162 -0.437899 15 Ca s + 161 0.112520 15 Ca s 164 0.029437 15 Ca s + + Vector 27 Occ=2.000000D+00 E=-9.861471D-01 Symmetry=b + MO Center= -2.3D-13, 7.4D-13, 9.5D-02, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.257890 1 O s 186 -0.257890 16 O s + 82 0.244788 8 O s 266 -0.244788 23 O s + 3 0.160842 1 O s 187 -0.160842 16 O s + 170 -0.154700 15 Ca py 83 0.151642 8 O s + 267 -0.151642 23 O s 1 0.129328 1 O s + + Vector 28 Occ=2.000000D+00 E=-9.841617D-01 Symmetry=a + MO Center= 2.1D-13, -7.6D-13, 1.6D-01, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.265567 1 O s 186 0.265567 16 O s + 82 0.239826 8 O s 266 0.239826 23 O s + 3 0.166715 1 O s 187 0.166715 16 O s + 83 0.149548 8 O s 267 0.149548 23 O s + 1 0.133198 1 O s 185 0.133198 16 O s + + Vector 29 Occ=2.000000D+00 E=-9.697018D-01 Symmetry=b + MO Center= -5.7D-13, 2.4D-12, 7.6D-03, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 -0.252726 8 O s 266 0.252726 23 O s + 2 0.237969 1 O s 186 -0.237969 16 O s + 83 -0.161063 8 O s 267 0.161063 23 O s + 169 0.155694 15 Ca px 3 0.152615 1 O s + 187 -0.152615 16 O s 81 -0.126398 8 O s + + Vector 30 Occ=2.000000D+00 E=-9.684982D-01 Symmetry=a + MO Center= 6.0D-13, -2.3D-12, -6.6D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.266759 8 O s 266 0.266759 23 O s + 2 -0.232425 1 O s 186 -0.232425 16 O s + 83 0.169954 8 O s 267 0.169954 23 O s + 3 -0.149655 1 O s 187 -0.149655 16 O s + 171 -0.140398 15 Ca pz 81 0.133303 8 O s + + Vector 31 Occ=2.000000D+00 E=-9.246897D-01 Symmetry=b + MO Center= 1.7D-13, 1.2D-13, 6.8D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.369037 15 Ca px 16 0.264559 2 O s + 200 -0.264559 17 O s 170 0.192523 15 Ca py + 63 0.155196 6 C s 247 -0.155196 21 C s + 17 0.149396 2 O s 201 -0.149396 17 O s + 15 0.134944 2 O s 199 -0.134944 17 O s + + Vector 32 Occ=2.000000D+00 E=-9.237655D-01 Symmetry=a + MO Center= -7.8D-14, -9.3D-14, 8.7D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.417318 15 Ca pz 16 0.277231 2 O s + 200 0.277231 17 O s 63 0.164090 6 C s + 247 0.164090 21 C s 17 0.158813 2 O s + 201 0.158813 17 O s 15 0.141564 2 O s + 168 -0.141206 15 Ca pz 199 0.141564 17 O s + + Vector 33 Occ=2.000000D+00 E=-9.169870D-01 Symmetry=a + MO Center= -3.2D-12, -1.9D-12, -1.0D+00, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.292887 9 O s 280 0.292887 24 O s + 171 -0.232525 15 Ca pz 143 0.176757 13 C s + 327 0.176757 28 C s 97 0.167842 9 O s + 281 0.167842 24 O s 95 0.149091 9 O s + 279 0.149091 24 O s 16 0.147166 2 O s + + Vector 34 Occ=2.000000D+00 E=-9.168702D-01 Symmetry=b + MO Center= 3.1D-12, 1.9D-12, -8.6D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.283766 9 O s 280 -0.283766 24 O s + 169 -0.243902 15 Ca px 143 0.171107 13 C s + 327 -0.171107 28 C s 16 0.168292 2 O s + 200 -0.168292 17 O s 97 0.159510 9 O s + 281 -0.159510 24 O s 95 0.144141 9 O s + + Vector 35 Occ=2.000000D+00 E=-8.962228D-01 Symmetry=b + MO Center= -5.7D-15, 5.7D-16, -1.7D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 170 0.949835 15 Ca py 169 -0.372567 15 Ca px + 167 -0.319846 15 Ca py 166 0.125464 15 Ca px + 2 0.053658 1 O s 186 -0.053658 16 O s + 82 0.053294 8 O s 266 -0.053294 23 O s + 96 -0.036535 9 O s 280 0.036535 24 O s + + Vector 36 Occ=2.000000D+00 E=-8.858871D-01 Symmetry=a + MO Center= 6.3D-15, 2.6D-15, -2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.919289 15 Ca pz 168 -0.309382 15 Ca pz + 96 0.129557 9 O s 280 0.129557 24 O s + 16 -0.102819 2 O s 200 -0.102819 17 O s + 143 0.092513 13 C s 327 0.092513 28 C s + 63 -0.076970 6 C s 247 -0.076970 21 C s + + Vector 37 Occ=2.000000D+00 E=-8.824412D-01 Symmetry=b + MO Center= 1.7D-14, 6.8D-15, -2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 169 0.855261 15 Ca px 170 0.350504 15 Ca py + 166 -0.287671 15 Ca px 96 0.129292 9 O s + 280 -0.129292 24 O s 167 -0.117873 15 Ca py + 16 -0.100633 2 O s 200 0.100633 17 O s + 143 0.095015 13 C s 327 -0.095015 28 C s + + Vector 38 Occ=2.000000D+00 E=-7.074424D-01 Symmetry=a + MO Center= 1.5D-11, -4.4D-11, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.191789 4 C s 219 0.191789 19 C s + 49 -0.183817 5 C s 115 0.184285 11 C s + 233 -0.183817 20 C s 299 0.184285 26 C s + 129 -0.168122 12 C s 313 -0.168122 27 C s + 84 0.097408 8 O px 268 -0.097408 23 O px + + Vector 39 Occ=2.000000D+00 E=-7.073842D-01 Symmetry=b + MO Center= -1.5D-11, 4.4D-11, 1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.192503 4 C s 219 -0.192503 19 C s + 115 0.185871 11 C s 299 -0.185871 26 C s + 49 -0.182457 5 C s 233 0.182457 20 C s + 129 -0.168005 12 C s 313 0.168005 27 C s + 84 0.097941 8 O px 268 0.097941 23 O px + + Vector 40 Occ=2.000000D+00 E=-6.651780D-01 Symmetry=a + MO Center= 6.7D-16, -6.7D-16, -1.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.217680 12 C s 313 -0.217680 27 C s + 49 0.210132 5 C s 233 0.210132 20 C s + 128 0.103639 12 C s 312 0.103639 27 C s + 48 -0.100013 5 C s 232 -0.100013 20 C s + 63 0.095331 6 C s 143 -0.095193 13 C s + + Vector 41 Occ=2.000000D+00 E=-6.648371D-01 Symmetry=b + MO Center= 7.7D-15, 3.9D-15, -9.5D-03, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.218002 12 C s 313 0.218002 27 C s + 49 0.211343 5 C s 233 -0.211343 20 C s + 128 0.103662 12 C s 312 -0.103662 27 C s + 48 -0.100528 5 C s 232 0.100528 20 C s + 63 0.094937 6 C s 143 -0.094555 13 C s + + Vector 42 Occ=2.000000D+00 E=-6.160159D-01 Symmetry=a + MO Center= -7.5D-13, 2.9D-12, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.181295 4 C s 219 0.181295 19 C s + 115 0.173085 11 C s 299 0.173085 26 C s + 129 0.128110 12 C s 313 0.128110 27 C s + 49 0.118096 5 C s 233 0.118096 20 C s + 143 0.111928 13 C s 327 0.111928 28 C s + + Vector 43 Occ=2.000000D+00 E=-6.151863D-01 Symmetry=b + MO Center= 7.6D-13, -2.9D-12, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.179654 4 C s 219 -0.179654 19 C s + 115 0.170676 11 C s 299 -0.170676 26 C s + 129 0.127542 12 C s 313 -0.127542 27 C s + 49 0.118028 5 C s 233 -0.118028 20 C s + 82 -0.112326 8 O s 266 0.112326 23 O s + + Vector 44 Occ=2.000000D+00 E=-5.343948D-01 Symmetry=b + MO Center= -3.2D-13, 8.4D-13, 2.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.168340 1 O py 189 0.168340 16 O py + 115 0.155480 11 C s 299 -0.155480 26 C s + 35 -0.130964 4 C s 219 0.130964 19 C s + 63 -0.130264 6 C s 247 0.130264 21 C s + 84 0.124994 8 O px 268 0.124994 23 O px + + Vector 45 Occ=2.000000D+00 E=-5.333383D-01 Symmetry=a + MO Center= 3.6D-13, -8.1D-13, 2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.171439 1 O py 189 -0.171439 16 O py + 115 0.155832 11 C s 299 0.155832 26 C s + 35 -0.134987 4 C s 219 -0.134987 19 C s + 63 -0.126090 6 C s 247 -0.126090 21 C s + 84 0.124042 8 O px 268 -0.124042 23 O px + + Vector 46 Occ=2.000000D+00 E=-5.157476D-01 Symmetry=a + MO Center= 6.2D-13, -3.8D-12, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.151092 13 C s 327 0.151092 28 C s + 63 0.125552 6 C s 247 0.125552 21 C s + 84 0.122616 8 O px 268 -0.122616 23 O px + 38 0.101885 4 C py 222 -0.101885 19 C py + 4 -0.096676 1 O px 188 0.096676 16 O px + + Vector 47 Occ=2.000000D+00 E=-5.157062D-01 Symmetry=b + MO Center= -6.7D-13, 3.8D-12, -9.0D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 143 0.149755 13 C s 327 -0.149755 28 C s + 63 0.125986 6 C s 247 -0.125986 21 C s + 84 0.119429 8 O px 268 0.119429 23 O px + 38 0.099951 4 C py 222 0.099951 19 C py + 4 -0.097304 1 O px 188 -0.097304 16 O px + + Vector 48 Occ=2.000000D+00 E=-4.940009D-01 Symmetry=b + MO Center= 1.2D-12, -3.9D-12, 3.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 -0.114354 12 C s 132 0.114265 12 C py + 313 0.114354 27 C s 316 0.114265 27 C py + 49 0.112692 5 C s 233 -0.112692 20 C s + 63 -0.110337 6 C s 247 0.110337 21 C s + 143 0.108753 13 C s 327 -0.108753 28 C s + + Vector 49 Occ=2.000000D+00 E=-4.938147D-01 Symmetry=a + MO Center= -1.1D-12, 3.9D-12, 6.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 -0.119581 6 C s 247 -0.119581 21 C s + 49 0.117787 5 C s 233 0.117787 20 C s + 129 -0.117103 12 C s 132 0.117428 12 C py + 313 -0.117103 27 C s 316 -0.117428 27 C py + 143 0.112669 13 C s 327 0.112669 28 C s + + Vector 50 Occ=2.000000D+00 E=-4.714583D-01 Symmetry=b + MO Center= -3.9D-12, 1.3D-11, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.174633 1 O py 189 0.174633 16 O py + 85 0.141742 8 O py 269 0.141742 23 O py + 38 -0.128929 4 C py 222 -0.128929 19 C py + 132 0.127833 12 C py 316 0.127833 27 C py + 117 0.109192 11 C px 301 0.109192 26 C px + + Vector 51 Occ=2.000000D+00 E=-4.712538D-01 Symmetry=a + MO Center= 3.9D-12, -1.2D-11, 1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.178383 1 O py 189 -0.178383 16 O py + 85 0.148434 8 O py 269 -0.148434 23 O py + 132 0.125848 12 C py 316 -0.125848 27 C py + 38 -0.124835 4 C py 222 0.124835 19 C py + 117 0.113898 11 C px 301 -0.113898 26 C px + + Vector 52 Occ=2.000000D+00 E=-4.524783D-01 Symmetry=a + MO Center= -9.3D-14, 6.3D-14, 3.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.137410 1 O pz 190 0.137410 16 O pz + 51 -0.131249 5 C px 235 0.131249 20 C px + 131 0.108020 12 C px 315 -0.108020 27 C px + 345 -0.106191 30 H s 375 -0.106191 36 H s + 67 0.096084 6 C pz 147 -0.095687 13 C pz + + Vector 53 Occ=2.000000D+00 E=-4.458246D-01 Symmetry=b + MO Center= 3.9D-14, -6.9D-14, 9.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.170592 1 O pz 190 -0.170592 16 O pz + 51 -0.156022 5 C px 235 -0.156022 20 C px + 345 -0.130307 30 H s 375 0.130307 36 H s + 67 0.121465 6 C pz 251 -0.121465 21 C pz + 53 0.107784 5 C pz 237 -0.107784 20 C pz + + Vector 54 Occ=2.000000D+00 E=-4.403434D-01 Symmetry=a + MO Center= -4.4D-13, -2.8D-12, -6.5D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.133291 8 O pz 270 0.133291 23 O pz + 131 -0.126475 12 C px 315 0.126475 27 C px + 6 0.116321 1 O pz 190 0.116321 16 O pz + 53 0.115471 5 C pz 237 0.115471 20 C pz + 133 0.113021 12 C pz 317 0.113021 27 C pz + + Vector 55 Occ=2.000000D+00 E=-4.398322D-01 Symmetry=b + MO Center= 4.7D-13, 2.8D-12, -1.0D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 131 -0.168333 12 C px 315 -0.168333 27 C px + 86 0.161771 8 O pz 270 -0.161771 23 O pz + 133 0.132715 12 C pz 317 -0.132715 27 C pz + 147 0.130417 13 C pz 331 -0.130417 28 C pz + 365 -0.120249 34 H s 395 0.120249 40 H s + + Vector 56 Occ=2.000000D+00 E=-4.252890D-01 Symmetry=a + MO Center= 7.1D-14, 8.9D-14, -1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 133 0.137628 12 C pz 317 0.137628 27 C pz + 365 -0.122585 34 H s 395 -0.122585 40 H s + 18 0.117619 2 O px 202 -0.117619 17 O px + 53 -0.114743 5 C pz 237 -0.114743 20 C pz + 4 0.113381 1 O px 188 -0.113381 16 O px + + Vector 57 Occ=2.000000D+00 E=-4.202356D-01 Symmetry=b + MO Center= 5.5D-15, -3.9D-14, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.122496 5 C pz 237 0.122496 20 C pz + 4 0.118091 1 O px 133 0.118235 12 C pz + 188 0.118091 16 O px 317 -0.118235 27 C pz + 18 0.109487 2 O px 202 0.109487 17 O px + 66 0.108048 6 C py 250 0.108048 21 C py + + Vector 58 Occ=2.000000D+00 E=-4.024025D-01 Symmetry=a + MO Center= -8.8D-14, 2.8D-13, -2.8D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.162211 1 O px 188 -0.162211 16 O px + 84 0.157930 8 O px 268 -0.157930 23 O px + 171 0.118972 15 Ca pz 131 -0.106248 12 C px + 315 0.106248 27 C px 118 0.096687 11 C py + 302 -0.096687 26 C py 7 0.093538 1 O px + + Vector 59 Occ=2.000000D+00 E=-4.006610D-01 Symmetry=b + MO Center= 5.9D-14, -3.4D-13, 8.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.173076 1 O px 188 0.173076 16 O px + 84 0.156400 8 O px 268 0.156400 23 O px + 169 0.111158 15 Ca px 66 0.106947 6 C py + 250 0.106947 21 C py 7 0.102357 1 O px + 53 -0.102322 5 C pz 191 0.102357 16 O px + + Vector 60 Occ=2.000000D+00 E=-3.893949D-01 Symmetry=b + MO Center= -6.9D-14, 1.0D-13, 3.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.128844 4 C s 219 -0.128844 19 C s + 115 -0.125995 11 C s 299 0.125995 26 C s + 52 0.122449 5 C py 76 0.122638 7 H s + 236 0.122449 20 C py 260 -0.122638 22 H s + 67 -0.120218 6 C pz 251 0.120218 21 C pz + + Vector 61 Occ=2.000000D+00 E=-3.884241D-01 Symmetry=a + MO Center= 4.0D-14, -3.9D-14, 3.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.135432 6 C py 250 0.135432 21 C py + 52 0.134406 5 C py 236 -0.134406 20 C py + 35 0.129202 4 C s 219 0.129202 19 C s + 115 -0.120966 11 C s 299 -0.120966 26 C s + 76 0.115543 7 H s 260 0.115543 22 H s + + Vector 62 Occ=2.000000D+00 E=-3.682731D-01 Symmetry=b + MO Center= -2.1D-14, 1.3D-13, 2.1D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.176407 2 O px 202 0.176407 17 O px + 145 0.138926 13 C px 329 0.138926 28 C px + 67 -0.133017 6 C pz 98 0.132370 9 O px + 251 0.133017 21 C pz 282 0.132370 24 O px + 6 0.129212 1 O pz 190 -0.129212 16 O pz + + Vector 63 Occ=2.000000D+00 E=-3.663820D-01 Symmetry=a + MO Center= 2.5D-14, 1.5D-14, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 0.168869 13 C px 329 -0.168869 28 C px + 67 -0.151630 6 C pz 251 -0.151630 21 C pz + 18 0.129854 2 O px 202 -0.129854 17 O px + 109 -0.116589 10 H s 293 -0.116589 25 H s + 5 -0.104543 1 O py 189 0.104543 16 O py + + Vector 64 Occ=2.000000D+00 E=-3.642789D-01 Symmetry=a + MO Center= -5.0D-16, -1.5D-13, -1.2D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.146380 6 C px 249 -0.146380 21 C px + 147 -0.142500 13 C pz 331 -0.142500 28 C pz + 86 0.126728 8 O pz 270 0.126728 23 O pz + 98 0.121301 9 O px 282 -0.121301 24 O px + 99 0.114413 9 O py 283 -0.114413 24 O py + + Vector 65 Occ=2.000000D+00 E=-3.595723D-01 Symmetry=b + MO Center= -4.5D-14, 2.0D-13, -2.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.136646 6 C py 147 0.137142 13 C pz + 250 -0.136646 21 C py 331 -0.137142 28 C pz + 119 -0.135845 11 C pz 303 0.135845 26 C pz + 37 0.129103 4 C px 221 0.129103 19 C px + 99 -0.123425 9 O py 283 -0.123425 24 O py + + Vector 66 Occ=2.000000D+00 E=-3.547879D-01 Symmetry=a + MO Center= 1.7D-13, -1.5D-12, 2.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.176683 2 O px 202 -0.176683 17 O px + 37 -0.154023 4 C px 221 0.154023 19 C px + 146 0.139810 13 C py 330 -0.139810 28 C py + 66 0.130676 6 C py 250 -0.130676 21 C py + 119 0.118237 11 C pz 303 0.118237 26 C pz + + Vector 67 Occ=2.000000D+00 E=-3.545711D-01 Symmetry=b + MO Center= -6.3D-15, 1.3D-12, 1.4D-01, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.174565 6 C px 249 -0.174565 21 C px + 99 -0.171405 9 O py 283 -0.171405 24 O py + 18 0.162713 2 O px 202 0.162713 17 O px + 146 0.148106 13 C py 330 0.148106 28 C py + 17 -0.126518 2 O s 201 0.126518 17 O s + + Vector 68 Occ=2.000000D+00 E=-3.526890D-01 Symmetry=a + MO Center= -3.1D-13, 7.1D-13, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 0.126280 13 C px 329 -0.126280 28 C px + 65 -0.119923 6 C px 249 0.119923 21 C px + 86 0.119320 8 O pz 270 0.119320 23 O pz + 100 -0.118249 9 O pz 284 -0.118249 24 O pz + 20 0.109870 2 O pz 204 0.109870 17 O pz + + Vector 69 Occ=2.000000D+00 E=-3.516075D-01 Symmetry=b + MO Center= 2.8D-13, -7.1D-13, -5.4D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.125506 9 O px 147 -0.125205 13 C pz + 282 0.125506 24 O px 331 0.125205 28 C pz + 86 0.116470 8 O pz 270 -0.116470 23 O pz + 65 -0.111463 6 C px 249 -0.111463 21 C px + 6 -0.109479 1 O pz 190 0.109479 16 O pz + + Vector 70 Occ=2.000000D+00 E=-3.492636D-01 Symmetry=a + MO Center= -9.0D-14, -4.8D-14, -2.6D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.211843 9 O py 283 -0.211843 24 O py + 18 0.161374 2 O px 202 -0.161374 17 O px + 65 -0.136949 6 C px 249 0.136949 21 C px + 97 0.123775 9 O s 281 0.123775 24 O s + 146 -0.121320 13 C py 330 0.121320 28 C py + + Vector 71 Occ=2.000000D+00 E=-3.472141D-01 Symmetry=b + MO Center= -6.1D-16, 1.3D-15, -4.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.195800 9 O py 283 0.195800 24 O py + 145 -0.140913 13 C px 329 -0.140913 28 C px + 65 -0.134747 6 C px 249 -0.134747 21 C px + 146 -0.125010 13 C py 330 -0.125010 28 C py + 19 -0.119505 2 O py 203 -0.119505 17 O py + + Vector 72 Occ=2.000000D+00 E=-3.200769D-01 Symmetry=b + MO Center= -4.5D-15, 1.1D-14, 3.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 -0.151593 7 H s 260 0.151593 22 H s + 4 0.149293 1 O px 188 0.149293 16 O px + 85 -0.141890 8 O py 269 -0.141890 23 O py + 170 -0.124715 15 Ca py 118 0.123161 11 C py + 302 0.123161 26 C py 6 0.122447 1 O pz + + Vector 73 Occ=2.000000D+00 E=-3.196520D-01 Symmetry=a + MO Center= 4.1D-14, 2.6D-14, 1.8D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -0.142519 8 O py 269 0.142519 23 O py + 4 0.136316 1 O px 188 -0.136316 16 O px + 76 -0.134928 7 H s 260 -0.134928 22 H s + 118 0.116783 11 C py 156 -0.116539 14 H s + 302 -0.116783 26 C py 340 -0.116539 29 H s + + Vector 74 Occ=2.000000D+00 E=-3.130946D-01 Symmetry=a + MO Center= -3.6D-13, 1.8D-12, 5.2D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.230744 8 O py 269 -0.230744 23 O py + 5 -0.161890 1 O py 189 0.161890 16 O py + 88 0.153930 8 O py 272 -0.153930 23 O py + 4 0.140840 1 O px 188 -0.140840 16 O px + 156 0.120322 14 H s 340 0.120322 29 H s + + Vector 75 Occ=2.000000D+00 E=-3.120433D-01 Symmetry=b + MO Center= 2.8D-13, -1.7D-12, -7.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.205536 8 O py 269 0.205536 23 O py + 88 0.138775 8 O py 272 0.138775 23 O py + 4 0.133443 1 O px 5 -0.133467 1 O py + 188 0.133443 16 O px 189 -0.133467 16 O py + 360 0.127415 33 H s 390 -0.127415 39 H s + + Vector 76 Occ=2.000000D+00 E=-3.063894D-01 Symmetry=b + MO Center= -1.0D-11, 2.7D-11, 1.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.145427 8 O py 269 0.145427 23 O py + 6 0.142907 1 O pz 190 -0.142907 16 O pz + 350 -0.131673 31 H s 380 0.131673 37 H s + 53 -0.127639 5 C pz 237 0.127639 20 C pz + 365 0.123275 34 H s 395 -0.123275 40 H s + + Vector 77 Occ=2.000000D+00 E=-3.063422D-01 Symmetry=a + MO Center= 1.0D-11, -2.8D-11, 2.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 345 0.133842 30 H s 375 0.133842 36 H s + 53 -0.131751 5 C pz 237 -0.131751 20 C pz + 39 0.129165 4 C pz 223 0.129165 19 C pz + 133 -0.127726 12 C pz 317 -0.127726 27 C pz + 6 0.120090 1 O pz 190 0.120090 16 O pz + + Vector 78 Occ=2.000000D+00 E=-2.813495D-01 Symmetry=a + MO Center= -8.8D-14, 3.9D-13, -1.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 -0.207012 8 O pz 270 -0.207012 23 O pz + 6 0.192992 1 O pz 190 0.192992 16 O pz + 89 -0.144597 8 O pz 273 -0.144597 23 O pz + 9 0.134980 1 O pz 84 0.134775 8 O px + 193 0.134980 16 O pz 268 -0.134775 23 O px + + Vector 79 Occ=2.000000D+00 E=-2.748361D-01 Symmetry=b + MO Center= 1.1D-13, -3.8D-13, -3.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 -0.204893 8 O pz 270 0.204893 23 O pz + 6 0.193837 1 O pz 190 -0.193837 16 O pz + 89 -0.144064 8 O pz 273 0.144064 23 O pz + 9 0.138350 1 O pz 193 -0.138350 16 O pz + 4 -0.135710 1 O px 188 -0.135710 16 O px + + Vector 80 Occ=2.000000D+00 E=-2.049856D-01 Symmetry=a + MO Center= -1.4D-15, 6.9D-16, 3.8D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.273056 2 O py 203 -0.273056 17 O py + 22 0.204213 2 O py 206 -0.204213 17 O py + 164 -0.201058 15 Ca s 50 0.180969 5 C s + 234 0.180969 20 C s 98 -0.151659 9 O px + 282 0.151659 24 O px 165 0.143849 15 Ca s + + Vector 81 Occ=2.000000D+00 E=-2.031749D-01 Symmetry=b + MO Center= 2.5D-14, 1.2D-14, 2.4D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.264143 2 O py 203 0.264143 17 O py + 22 0.189577 2 O py 206 0.189577 17 O py + 50 0.173936 5 C s 234 -0.173936 20 C s + 98 -0.169444 9 O px 282 -0.169444 24 O px + 29 -0.136633 3 H s 213 0.136633 18 H s + + Vector 82 Occ=2.000000D+00 E=-1.977599D-01 Symmetry=b + MO Center= 4.5D-12, 3.4D-12, -4.7D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.217205 9 O px 282 0.217205 24 O px + 19 0.214784 2 O py 203 0.214784 17 O py + 130 -0.185398 12 C s 314 0.185398 27 C s + 50 0.160153 5 C s 234 -0.160153 20 C s + 22 0.157753 2 O py 100 0.157413 9 O pz + + Vector 83 Occ=2.000000D+00 E=-1.976065D-01 Symmetry=a + MO Center= -4.6D-12, -3.4D-12, -6.1D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.229205 9 O px 282 -0.229205 24 O px + 19 0.207898 2 O py 203 -0.207898 17 O py + 130 -0.196460 12 C s 314 -0.196460 27 C s + 101 0.161677 9 O px 285 -0.161677 24 O px + 99 -0.152546 9 O py 283 0.152546 24 O py + + Vector 84 Occ=2.000000D+00 E=-1.803400D-01 Symmetry=b + MO Center= -4.6D-13, 1.6D-12, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.183051 4 C pz 223 0.183051 19 C pz + 119 -0.180668 11 C pz 303 0.180668 26 C pz + 86 0.173556 8 O pz 270 -0.173556 23 O pz + 6 0.169200 1 O pz 190 -0.169200 16 O pz + 37 0.161554 4 C px 221 0.161554 19 C px + + Vector 85 Occ=2.000000D+00 E=-1.783606D-01 Symmetry=a + MO Center= 4.6D-13, -1.6D-12, 1.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.183116 4 C pz 119 -0.183315 11 C pz + 223 -0.183116 19 C pz 303 -0.183315 26 C pz + 86 0.180987 8 O pz 270 0.180987 23 O pz + 6 0.170748 1 O pz 190 0.170748 16 O pz + 37 0.163811 4 C px 221 -0.163811 19 C px + + Vector 86 Occ=2.000000D+00 E=-1.479980D-01 Symmetry=a + MO Center= 2.1D-15, 3.2D-14, -2.6D-01, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 -0.204973 9 O pz 284 -0.204973 24 O pz + 20 0.194749 2 O pz 204 0.194749 17 O pz + 370 -0.181566 35 H s 400 -0.181566 41 H s + 371 -0.171071 35 H s 401 -0.171071 41 H s + 355 -0.167113 32 H s 356 -0.166316 32 H s + + Vector 87 Occ=2.000000D+00 E=-1.404468D-01 Symmetry=b + MO Center= -3.8D-15, -2.4D-15, -1.5D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.208660 2 O pz 100 0.208010 9 O pz + 204 -0.208660 17 O pz 284 -0.208010 24 O pz + 370 0.176273 35 H s 400 -0.176273 41 H s + 355 -0.172137 32 H s 385 0.172137 38 H s + 103 0.165432 9 O pz 287 -0.165432 24 O pz + + Vector 88 Occ=2.000000D+00 E=-1.352095D-01 Symmetry=a + MO Center= -2.3D-13, -8.8D-14, 3.3D-02, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.251652 2 O pz 204 0.251652 17 O pz + 100 0.236475 9 O pz 284 0.236475 24 O pz + 23 0.206035 2 O pz 207 0.206035 17 O pz + 103 0.197339 9 O pz 287 0.197339 24 O pz + 355 -0.177705 32 H s 385 -0.177705 38 H s + + Vector 89 Occ=0.000000D+00 E=-1.341450D-01 Symmetry=b + MO Center= 2.2D-13, 6.8D-14, -8.2D-02, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.236510 2 O pz 204 -0.236510 17 O pz + 100 -0.232576 9 O pz 284 0.232576 24 O pz + 23 0.197492 2 O pz 207 -0.197492 17 O pz + 103 -0.190831 9 O pz 287 0.190831 24 O pz + 355 -0.170326 32 H s 385 0.170326 38 H s + + Vector 90 Occ=0.000000D+00 E=-2.457856D-02 Symmetry=a + MO Center= -1.1D-13, 4.1D-13, 3.6D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.918510 15 Ca s 164 -0.570070 15 Ca s + 157 0.299296 14 H s 341 0.299296 29 H s + 77 0.294372 7 H s 261 0.294372 22 H s + 116 -0.232131 11 C s 300 -0.232131 26 C s + 351 0.227890 31 H s 381 0.227890 37 H s + + Vector 91 Occ=0.000000D+00 E=-2.113059D-02 Symmetry=b + MO Center= -4.3D-14, 1.9D-13, 3.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.281055 4 C px 224 0.281055 19 C px + 120 -0.261713 11 C px 304 -0.261713 26 C px + 37 0.239487 4 C px 221 0.239487 19 C px + 122 0.236411 11 C pz 306 -0.236411 26 C pz + 157 -0.235139 14 H s 341 0.235139 29 H s + + Vector 92 Occ=0.000000D+00 E=-1.961925D-02 Symmetry=a + MO Center= 1.4D-13, -5.1D-13, 2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.671046 15 Ca s 164 -0.425677 15 Ca s + 42 -0.296485 4 C pz 226 -0.296485 19 C pz + 122 0.244915 11 C pz 306 0.244915 26 C pz + 39 -0.242106 4 C pz 223 -0.242106 19 C pz + 119 0.205685 11 C pz 303 0.205685 26 C pz + + Vector 93 Occ=0.000000D+00 E=-1.454603D-02 Symmetry=b + MO Center= 1.2D-14, -4.4D-14, 4.3D-01, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.552824 7 H s 261 -0.552824 22 H s + 157 0.546090 14 H s 341 -0.546090 29 H s + 116 -0.359491 11 C s 300 0.359491 26 C s + 36 -0.331177 4 C s 220 0.331177 19 C s + 42 -0.263779 4 C pz 226 0.263779 19 C pz + + Vector 94 Occ=0.000000D+00 E=-7.720959D-03 Symmetry=a + MO Center= -2.3D-14, -3.9D-14, 3.3D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.907809 15 Ca s 77 -0.509059 7 H s + 261 -0.509059 22 H s 157 -0.493833 14 H s + 341 -0.493833 29 H s 164 -0.382583 15 Ca s + 36 0.338295 4 C s 220 0.338295 19 C s + 116 0.308944 11 C s 300 0.308944 26 C s + + Vector 95 Occ=0.000000D+00 E= 1.160139D-02 Symmetry=a + MO Center= -2.2D-11, 8.0D-11, 4.6D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 157 -0.649432 14 H s 341 -0.649432 29 H s + 77 0.639300 7 H s 261 0.639300 22 H s + 36 -0.567539 4 C s 220 -0.567539 19 C s + 116 0.548641 11 C s 300 0.548641 26 C s + 121 -0.288106 11 C py 305 0.288106 26 C py + + Vector 96 Occ=0.000000D+00 E= 1.167888D-02 Symmetry=b + MO Center= 2.2D-11, -8.0D-11, 5.0D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.643105 7 H s 261 -0.643105 22 H s + 157 -0.638967 14 H s 341 0.638967 29 H s + 36 -0.570378 4 C s 220 0.570378 19 C s + 116 0.558759 11 C s 300 -0.558759 26 C s + 121 -0.281115 11 C py 305 -0.281115 26 C py + + Vector 97 Occ=0.000000D+00 E= 2.114409D-02 Symmetry=a + MO Center= -2.2D-15, 1.1D-15, 3.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 356 0.665124 32 H s 386 0.665124 38 H s + 371 -0.452664 35 H s 401 -0.452664 41 H s + 351 0.441774 31 H s 381 0.441774 37 H s + 366 -0.416223 34 H s 396 -0.416223 40 H s + 144 0.392796 13 C s 328 0.392796 28 C s + + Vector 98 Occ=0.000000D+00 E= 2.781940D-02 Symmetry=b + MO Center= 1.9D-12, -5.9D-13, 1.8D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 351 -0.613319 31 H s 381 0.613319 37 H s + 50 0.582268 5 C s 234 -0.582268 20 C s + 64 0.431869 6 C s 248 -0.431869 21 C s + 356 -0.432852 32 H s 386 0.432852 38 H s + 346 -0.425034 30 H s 376 0.425034 36 H s + + Vector 99 Occ=0.000000D+00 E= 2.856323D-02 Symmetry=a + MO Center= -1.7D-12, 6.9D-13, -1.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.602368 3 H s 214 0.602368 18 H s + 64 -0.502383 6 C s 248 -0.502383 21 C s + 110 0.469087 10 H s 294 0.469087 25 H s + 371 -0.402245 35 H s 401 -0.402245 41 H s + 164 -0.380942 15 Ca s 165 0.349717 15 Ca s + + Vector 100 Occ=0.000000D+00 E= 2.977968D-02 Symmetry=b + MO Center= 6.5D-14, 5.2D-14, -1.9D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 -0.662220 34 H s 396 0.662220 40 H s + 130 0.624588 12 C s 314 -0.624588 27 C s + 371 -0.544744 35 H s 401 0.544744 41 H s + 144 0.467543 13 C s 328 -0.467543 28 C s + 361 -0.412030 33 H s 391 0.412030 39 H s + + Vector 101 Occ=0.000000D+00 E= 3.691267D-02 Symmetry=b + MO Center= 1.8D-13, 3.8D-14, 1.9D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.810789 3 H s 214 -0.810789 18 H s + 64 -0.592669 6 C s 248 0.592669 21 C s + 68 -0.402273 6 C px 252 -0.402273 21 C px + 50 0.305560 5 C s 234 -0.305560 20 C s + 351 -0.296636 31 H s 381 0.296636 37 H s + + Vector 102 Occ=0.000000D+00 E= 3.882674D-02 Symmetry=a + MO Center= 5.7D-13, 4.0D-13, -5.8D-01, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.741743 10 H s 294 0.741743 25 H s + 144 -0.610303 13 C s 328 -0.610303 28 C s + 30 -0.578183 3 H s 214 -0.578183 18 H s + 64 0.543048 6 C s 248 0.543048 21 C s + 148 0.321808 13 C px 332 -0.321808 28 C px + + Vector 103 Occ=0.000000D+00 E= 4.046536D-02 Symmetry=b + MO Center= -9.7D-13, -5.7D-13, -1.9D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.833706 10 H s 294 -0.833706 25 H s + 144 -0.565914 13 C s 328 0.565914 28 C s + 148 0.427081 13 C px 332 0.427081 28 C px + 366 -0.271606 34 H s 396 0.271606 40 H s + 371 -0.269535 35 H s 401 0.269535 41 H s + + Vector 104 Occ=0.000000D+00 E= 4.609395D-02 Symmetry=a + MO Center= -1.1D-14, -8.3D-14, 5.5D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.736574 15 Ca s 164 -0.633729 15 Ca s + 83 0.513506 8 O s 267 0.513506 23 O s + 3 0.507736 1 O s 187 0.507736 16 O s + 64 -0.397151 6 C s 248 -0.397151 21 C s + 144 -0.348899 13 C s 328 -0.348899 28 C s + + Vector 105 Occ=0.000000D+00 E= 6.254481D-02 Symmetry=b + MO Center= 1.8D-14, -1.2D-14, 1.2D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.590219 5 C s 234 -0.590219 20 C s + 144 0.521200 13 C s 328 -0.521200 28 C s + 64 0.479229 6 C s 248 -0.479229 21 C s + 130 0.472993 12 C s 314 -0.472993 27 C s + 3 -0.457793 1 O s 83 -0.456379 8 O s + + Vector 106 Occ=0.000000D+00 E= 7.938298D-02 Symmetry=a + MO Center= -7.0D-14, -1.6D-14, 5.9D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.204257 5 C s 234 1.204257 20 C s + 346 -0.966561 30 H s 376 -0.966561 36 H s + 130 -0.819904 12 C s 314 -0.819904 27 C s + 64 -0.693240 6 C s 248 -0.693240 21 C s + 165 -0.553801 15 Ca s 356 0.553975 32 H s + + Vector 107 Occ=0.000000D+00 E= 8.549465D-02 Symmetry=a + MO Center= 8.1D-13, 1.0D-12, -5.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.285653 12 C s 314 1.285653 27 C s + 361 -0.861436 33 H s 391 -0.861436 39 H s + 144 -0.722634 13 C s 328 -0.722634 28 C s + 64 -0.654366 6 C s 248 -0.654366 21 C s + 50 0.557350 5 C s 234 0.557350 20 C s + + Vector 108 Occ=0.000000D+00 E= 8.706967D-02 Symmetry=b + MO Center= -6.2D-13, -2.5D-13, 3.1D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 346 0.842933 30 H s 376 -0.842933 36 H s + 361 -0.727938 33 H s 391 0.727938 39 H s + 64 0.519930 6 C s 248 -0.519930 21 C s + 144 -0.514338 13 C s 328 0.514338 28 C s + 54 -0.468636 5 C px 238 -0.468636 20 C px + + Vector 109 Occ=0.000000D+00 E= 8.956040D-02 Symmetry=b + MO Center= 4.1D-14, -7.3D-14, 5.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.175766 5 C s 234 -1.175766 20 C s + 346 -0.881624 30 H s 376 0.881624 36 H s + 144 -0.529543 13 C s 328 0.529543 28 C s + 361 -0.401107 33 H s 391 0.401107 39 H s + 356 0.381576 32 H s 386 -0.381576 38 H s + + Vector 110 Occ=0.000000D+00 E= 9.232064D-02 Symmetry=b + MO Center= -2.5D-13, -6.0D-13, -5.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.275638 12 C s 314 -1.275638 27 C s + 361 -0.837350 33 H s 391 0.837350 39 H s + 64 -0.432328 6 C s 248 0.432328 21 C s + 366 -0.387102 34 H s 396 0.387102 40 H s + 371 0.376733 35 H s 401 -0.376733 41 H s + + Vector 111 Occ=0.000000D+00 E= 9.334864D-02 Symmetry=a + MO Center= 2.9D-14, 1.0D-14, 1.1D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 1.119195 15 Ca s 351 -0.985890 31 H s + 381 -0.985890 37 H s 50 0.895435 5 C s + 234 0.895435 20 C s 164 -0.484096 15 Ca s + 54 -0.387846 5 C px 238 0.387846 20 C px + 366 -0.336340 34 H s 396 -0.336340 40 H s + + Vector 112 Occ=0.000000D+00 E= 9.713215D-02 Symmetry=a + MO Center= 1.4D-14, 2.6D-14, -7.8D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 0.756306 15 Ca s 366 -0.694901 34 H s + 396 -0.694901 40 H s 361 0.635614 33 H s + 391 0.635614 39 H s 134 0.562417 12 C px + 318 -0.562417 27 C px 144 0.549515 13 C s + 328 0.549515 28 C s 371 -0.398048 35 H s + + Vector 113 Occ=0.000000D+00 E= 1.102729D-01 Symmetry=b + MO Center= -9.1D-14, 3.0D-14, -1.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.680592 15 Ca d -1 50 0.560599 5 C s + 234 -0.560599 20 C s 64 -0.496275 6 C s + 248 0.496275 21 C s 181 0.437105 15 Ca d -1 + 130 -0.356277 12 C s 314 0.356277 27 C s + 346 -0.318365 30 H s 376 0.318365 36 H s + + Vector 114 Occ=0.000000D+00 E= 1.134218D-01 Symmetry=a + MO Center= 7.8D-14, 4.1D-14, -7.4D-02, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 177 0.644401 15 Ca d 0 165 -0.542790 15 Ca s + 50 -0.414684 5 C s 234 -0.414684 20 C s + 346 0.378786 30 H s 376 0.378786 36 H s + 182 0.364847 15 Ca d 0 179 -0.320762 15 Ca d 2 + 164 0.305337 15 Ca s 356 -0.268226 32 H s + + Vector 115 Occ=0.000000D+00 E= 1.211143D-01 Symmetry=a + MO Center= -9.5D-14, -6.5D-14, -3.5D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.915173 34 H s 396 0.915173 40 H s + 144 0.808274 13 C s 328 0.808274 28 C s + 64 -0.676338 6 C s 130 -0.676707 12 C s + 248 -0.676338 21 C s 314 -0.676707 27 C s + 356 0.656536 32 H s 386 0.656536 38 H s + + Vector 116 Occ=0.000000D+00 E= 1.239723D-01 Symmetry=a + MO Center= -2.2D-13, 1.6D-13, -2.0D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.662963 15 Ca d -2 179 -0.407533 15 Ca d 2 + 180 0.360736 15 Ca d -2 116 -0.339103 11 C s + 300 -0.339103 26 C s 36 0.321411 4 C s + 220 0.321411 19 C s 346 0.289121 30 H s + 376 0.289121 36 H s 371 0.241772 35 H s + + Vector 117 Occ=0.000000D+00 E= 1.250526D-01 Symmetry=b + MO Center= 2.0D-13, 4.6D-14, 3.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 351 0.664215 31 H s 381 -0.664215 37 H s + 366 0.607506 34 H s 396 -0.607506 40 H s + 356 -0.577294 32 H s 386 0.577294 38 H s + 50 -0.570909 5 C s 234 0.570909 20 C s + 64 0.563177 6 C s 248 -0.563177 21 C s + + Vector 118 Occ=0.000000D+00 E= 1.311167D-01 Symmetry=b + MO Center= 4.2D-13, 3.7D-13, -7.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.891606 13 C s 328 -0.891606 28 C s + 366 0.888019 34 H s 396 -0.888019 40 H s + 371 -0.841831 35 H s 401 0.841831 41 H s + 130 -0.635287 12 C s 314 0.635287 27 C s + 356 0.626414 32 H s 386 -0.626414 38 H s + + Vector 119 Occ=0.000000D+00 E= 1.337155D-01 Symmetry=a + MO Center= -3.0D-13, -5.5D-13, -5.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 165 1.962366 15 Ca s 164 -1.102019 15 Ca s + 371 -0.746314 35 H s 401 -0.746314 41 H s + 361 -0.710110 33 H s 391 -0.710110 39 H s + 346 -0.640056 30 H s 376 -0.640056 36 H s + 144 0.598784 13 C s 328 0.598784 28 C s + + Vector 120 Occ=0.000000D+00 E= 1.377879D-01 Symmetry=a + MO Center= -9.0D-14, 1.2D-13, 1.8D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.643739 5 C s 234 0.643739 20 C s + 179 0.565403 15 Ca d 2 130 0.547007 12 C s + 314 0.547007 27 C s 351 -0.509356 31 H s + 381 -0.509356 37 H s 64 -0.498272 6 C s + 248 -0.498272 21 C s 175 0.375268 15 Ca d -2 + + Vector 121 Occ=0.000000D+00 E= 1.655946D-01 Symmetry=b + MO Center= -6.8D-13, 1.9D-12, 3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.682461 6 C s 248 -0.682461 21 C s + 144 0.632498 13 C s 328 -0.632498 28 C s + 351 0.613564 31 H s 381 -0.613564 37 H s + 356 -0.539384 32 H s 386 0.539384 38 H s + 56 -0.466291 5 C pz 240 0.466291 20 C pz + + Vector 122 Occ=0.000000D+00 E= 1.665026D-01 Symmetry=a + MO Center= 6.4D-13, -1.8D-12, 8.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 356 -0.545329 32 H s 386 -0.545329 38 H s + 64 0.500708 6 C s 248 0.500708 21 C s + 371 -0.498592 35 H s 401 -0.498592 41 H s + 351 0.455126 31 H s 381 0.455126 37 H s + 165 0.429413 15 Ca s 56 -0.390442 5 C pz + + Vector 123 Occ=0.000000D+00 E= 1.748581D-01 Symmetry=b + MO Center= 4.3D-14, -1.1D-13, -1.1D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 0.658829 15 Ca d 1 97 0.383951 9 O s + 281 -0.383951 24 O s 176 -0.372825 15 Ca d -1 + 356 0.327731 32 H s 386 -0.327731 38 H s + 17 0.318676 2 O s 201 -0.318676 17 O s + 371 0.312002 35 H s 401 -0.312002 41 H s + + Vector 124 Occ=0.000000D+00 E= 2.006343D-01 Symmetry=b + MO Center= -3.7D-13, -5.7D-13, -1.1D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.384955 13 C s 328 -1.384955 28 C s + 130 -1.234099 12 C s 314 1.234099 27 C s + 135 -0.933045 12 C py 319 -0.933045 27 C py + 148 0.708660 13 C px 332 0.708660 28 C px + 183 -0.670969 15 Ca d 1 97 -0.608218 9 O s + + Vector 125 Occ=0.000000D+00 E= 2.047526D-01 Symmetry=a + MO Center= 4.1D-13, 6.3D-13, -4.9D-03, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -1.034218 6 C s 248 -1.034218 21 C s + 50 0.965201 5 C s 234 0.965201 20 C s + 144 0.923261 13 C s 328 0.923261 28 C s + 130 -0.871334 12 C s 314 -0.871334 27 C s + 116 -0.713924 11 C s 300 -0.713924 26 C s + + Vector 126 Occ=0.000000D+00 E= 2.120293D-01 Symmetry=b + MO Center= -2.5D-13, 1.2D-13, 1.3D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -1.805557 6 C s 248 1.805557 21 C s + 50 1.721864 5 C s 234 -1.721864 20 C s + 55 1.072963 5 C py 239 1.072963 20 C py + 69 0.968617 6 C py 253 0.968617 21 C py + 36 0.728484 4 C s 220 -0.728484 19 C s + + Vector 127 Occ=0.000000D+00 E= 2.208697D-01 Symmetry=a + MO Center= 2.5D-13, 1.9D-13, -1.2D+00, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.330220 15 Ca s 130 1.136991 12 C s + 314 1.136991 27 C s 144 -1.124828 13 C s + 328 -1.124828 28 C s 135 0.864743 12 C py + 319 -0.864743 27 C py 165 -0.735541 15 Ca s + 149 0.666267 13 C py 333 -0.666267 28 C py + + Vector 128 Occ=0.000000D+00 E= 2.277547D-01 Symmetry=a + MO Center= 2.8D-13, 1.5D-13, 5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.564860 6 C s 248 1.564860 21 C s + 50 -1.392619 5 C s 234 -1.392619 20 C s + 144 1.174257 13 C s 328 1.174257 28 C s + 55 -0.939818 5 C py 239 0.939818 20 C py + 69 -0.903888 6 C py 253 0.903888 21 C py + + Vector 129 Occ=0.000000D+00 E= 2.328864D-01 Symmetry=b + MO Center= 3.7D-13, -1.1D-13, -3.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.097053 12 C s 314 -1.097053 27 C s + 149 0.769102 13 C py 333 0.769102 28 C py + 135 0.646883 12 C py 319 0.646883 27 C py + 144 -0.615391 13 C s 328 0.615391 28 C s + 17 0.609691 2 O s 172 -0.611917 15 Ca px + + Vector 130 Occ=0.000000D+00 E= 2.353600D-01 Symmetry=a + MO Center= -5.5D-13, -1.4D-13, 5.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.186291 15 Ca s 17 -0.670442 2 O s + 201 -0.670442 17 O s 174 0.632342 15 Ca pz + 68 -0.475083 6 C px 252 0.475083 21 C px + 69 0.451856 6 C py 253 -0.451856 21 C py + 165 -0.414828 15 Ca s 356 -0.409135 32 H s + + Vector 131 Occ=0.000000D+00 E= 2.524962D-01 Symmetry=b + MO Center= -1.3D-13, 9.3D-15, 2.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.992648 5 C s 234 -0.992648 20 C s + 144 -0.892054 13 C s 328 0.892054 28 C s + 69 0.877582 6 C py 253 0.877582 21 C py + 130 0.839275 12 C s 314 -0.839275 27 C s + 55 0.670306 5 C py 239 0.670306 20 C py + + Vector 132 Occ=0.000000D+00 E= 2.636925D-01 Symmetry=a + MO Center= -2.0D-13, -3.1D-13, -6.6D-02, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.010481 15 Ca s 130 -0.804527 12 C s + 314 -0.804527 27 C s 50 -0.785737 5 C s + 234 -0.785737 20 C s 64 0.673843 6 C s + 248 0.673843 21 C s 182 0.660820 15 Ca d 0 + 149 -0.524879 13 C py 333 0.524879 28 C py + + Vector 133 Occ=0.000000D+00 E= 2.647565D-01 Symmetry=b + MO Center= -4.1D-15, 1.1D-12, 1.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.923424 4 C py 225 0.923424 19 C py + 121 -0.811118 11 C py 305 -0.811118 26 C py + 77 0.577576 7 H s 130 -0.575383 12 C s + 261 -0.577576 22 H s 314 0.575383 27 C s + 3 -0.567923 1 O s 83 0.570363 8 O s + + Vector 134 Occ=0.000000D+00 E= 2.702103D-01 Symmetry=a + MO Center= 2.6D-13, -9.6D-13, 3.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.793061 4 C py 225 -0.793061 19 C py + 121 -0.688768 11 C py 305 0.688768 26 C py + 64 -0.646154 6 C s 248 -0.646154 21 C s + 3 -0.628762 1 O s 187 -0.628762 16 O s + 83 0.588229 8 O s 267 0.588229 23 O s + + Vector 135 Occ=0.000000D+00 E= 2.921517D-01 Symmetry=b + MO Center= -2.0D-12, 4.0D-13, -5.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 1.071522 15 Ca d -1 144 0.807021 13 C s + 328 -0.807021 28 C s 371 -0.659784 35 H s + 401 0.659784 41 H s 97 -0.604450 9 O s + 281 0.604450 24 O s 149 0.499460 13 C py + 333 0.499460 28 C py 64 -0.466495 6 C s + + Vector 136 Occ=0.000000D+00 E= 2.934696D-01 Symmetry=a + MO Center= 2.0D-12, -3.4D-13, -2.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.017030 13 C py 333 -1.017030 28 C py + 174 0.880514 15 Ca pz 97 -0.786191 9 O s + 281 -0.786191 24 O s 144 0.709534 13 C s + 328 0.709534 28 C s 68 0.600910 6 C px + 252 -0.600910 21 C px 17 0.455385 2 O s + + Vector 137 Occ=0.000000D+00 E= 3.099402D-01 Symmetry=a + MO Center= 8.7D-14, 1.1D-15, -3.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.177120 15 Ca s 182 -0.806492 15 Ca d 0 + 144 -0.651409 13 C s 328 -0.651409 28 C s + 174 0.628617 15 Ca pz 64 -0.607115 6 C s + 248 -0.607115 21 C s 371 0.608968 35 H s + 401 0.608968 41 H s 97 0.526057 9 O s + + Vector 138 Occ=0.000000D+00 E= 3.171158D-01 Symmetry=b + MO Center= -1.9D-13, -1.2D-13, -5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.125103 13 C py 333 1.125103 28 C py + 144 0.847635 13 C s 328 -0.847635 28 C s + 172 0.812251 15 Ca px 97 -0.798141 9 O s + 281 0.798141 24 O s 148 0.523947 13 C px + 332 0.523947 28 C px 134 -0.486967 12 C px + + Vector 139 Occ=0.000000D+00 E= 3.318219D-01 Symmetry=b + MO Center= -5.7D-15, 4.5D-14, 2.6D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.492443 4 C s 220 -2.492443 19 C s + 116 -2.460774 11 C s 300 2.460774 26 C s + 40 -1.270116 4 C px 224 -1.270116 19 C px + 42 -1.101030 4 C pz 226 1.101030 19 C pz + 120 -1.087175 11 C px 304 -1.087175 26 C px + + Vector 140 Occ=0.000000D+00 E= 3.326839D-01 Symmetry=a + MO Center= 1.4D-13, 3.8D-14, 4.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.540869 4 C s 220 2.540869 19 C s + 116 -2.449888 11 C s 300 -2.449888 26 C s + 40 -1.252801 4 C px 224 1.252801 19 C px + 42 -1.078618 4 C pz 120 -1.080720 11 C px + 226 -1.078618 19 C pz 304 1.080720 26 C px + + Vector 141 Occ=0.000000D+00 E= 3.358743D-01 Symmetry=b + MO Center= -3.5D-13, 1.5D-13, 7.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 172 1.319285 15 Ca px 68 1.132323 6 C px + 252 1.132323 21 C px 64 -0.991667 6 C s + 248 0.991667 21 C s 116 -0.855829 11 C s + 300 0.855829 26 C s 17 0.683653 2 O s + 201 -0.683653 17 O s 69 -0.604278 6 C py + + Vector 142 Occ=0.000000D+00 E= 3.516269D-01 Symmetry=a + MO Center= -9.7D-14, 1.5D-14, 1.8D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 180 1.369131 15 Ca d -2 64 -1.016741 6 C s + 248 -1.016741 21 C s 116 0.847754 11 C s + 300 0.847754 26 C s 68 0.825979 6 C px + 252 -0.825979 21 C px 36 -0.752669 4 C s + 220 -0.752669 19 C s 174 -0.730425 15 Ca pz + + Vector 143 Occ=0.000000D+00 E= 3.529767D-01 Symmetry=a + MO Center= 3.3D-13, -5.2D-14, -2.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 1.511433 15 Ca d 2 149 -0.729194 13 C py + 333 0.729194 28 C py 182 0.669295 15 Ca d 0 + 68 0.546886 6 C px 252 -0.546886 21 C px + 165 0.507190 15 Ca s 144 -0.495508 13 C s + 328 -0.495508 28 C s 180 0.483452 15 Ca d -2 + + Vector 144 Occ=0.000000D+00 E= 3.747557D-01 Symmetry=b + MO Center= -4.3D-14, -1.7D-13, 3.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.981823 15 Ca py 356 0.462002 32 H s + 386 -0.462002 38 H s 157 0.444861 14 H s + 341 -0.444861 29 H s 64 -0.416137 6 C s + 77 0.415607 7 H s 156 -0.416973 14 H s + 248 0.416137 21 C s 261 -0.415607 22 H s + + Vector 145 Occ=0.000000D+00 E= 3.824817D-01 Symmetry=b + MO Center= -3.5D-13, 2.8D-12, -2.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 2.382476 15 Ca d 1 173 1.391802 15 Ca py + 181 -0.700009 15 Ca d -1 116 0.589151 11 C s + 300 -0.589151 26 C s 64 0.491079 6 C s + 248 -0.491079 21 C s 144 0.478071 13 C s + 328 -0.478071 28 C s 149 0.406538 13 C py + + Vector 146 Occ=0.000000D+00 E= 3.833720D-01 Symmetry=a + MO Center= 3.8D-13, -2.7D-12, 3.6D-01, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.651200 7 H s 261 0.651200 22 H s + 157 0.635103 14 H s 341 0.635103 29 H s + 156 -0.496499 14 H s 340 -0.496499 29 H s + 184 0.482350 15 Ca d 2 76 -0.479892 7 H s + 260 -0.479892 22 H s 165 -0.474985 15 Ca s + + Vector 147 Occ=0.000000D+00 E= 3.973936D-01 Symmetry=b + MO Center= -4.0D-13, 8.3D-13, 5.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.027389 4 C s 220 -2.027389 19 C s + 116 -1.769962 11 C s 300 1.769962 26 C s + 120 -0.728083 11 C px 304 -0.728083 26 C px + 183 0.704744 15 Ca d 1 42 -0.660339 4 C pz + 226 0.660339 19 C pz 50 0.654054 5 C s + + Vector 148 Occ=0.000000D+00 E= 4.049870D-01 Symmetry=a + MO Center= 2.8D-13, -1.2D-13, 1.3D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.720508 12 C s 314 0.720508 27 C s + 50 -0.480396 5 C s 234 -0.480396 20 C s + 116 -0.467690 11 C s 300 -0.467690 26 C s + 356 0.465602 32 H s 386 0.465602 38 H s + 144 -0.452135 13 C s 328 -0.452135 28 C s + + Vector 149 Occ=0.000000D+00 E= 4.116515D-01 Symmetry=b + MO Center= -1.6D-14, -3.7D-14, -4.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.970058 11 C s 300 -0.970058 26 C s + 183 0.855537 15 Ca d 1 149 0.618130 13 C py + 333 0.618130 28 C py 40 0.522980 4 C px + 224 0.522980 19 C px 36 -0.512878 4 C s + 220 0.512878 19 C s 130 0.475450 12 C s + + Vector 150 Occ=0.000000D+00 E= 4.119622D-01 Symmetry=a + MO Center= 1.6D-13, -7.8D-13, -3.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.951733 4 C s 220 1.951733 19 C s + 116 -1.777534 11 C s 300 -1.777534 26 C s + 130 -1.111069 12 C s 314 -1.111069 27 C s + 121 -0.802190 11 C py 305 0.802190 26 C py + 40 -0.769713 4 C px 50 0.770683 5 C s + + Vector 151 Occ=0.000000D+00 E= 4.192848D-01 Symmetry=b + MO Center= -3.3D-13, 1.6D-13, 7.2D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.220895 5 C s 234 -1.220895 20 C s + 130 1.134461 12 C s 314 -1.134461 27 C s + 54 -0.705344 5 C px 238 -0.705344 20 C px + 135 0.510837 12 C py 319 0.510837 27 C py + 134 0.503261 12 C px 318 0.503261 27 C px + + Vector 152 Occ=0.000000D+00 E= 4.223170D-01 Symmetry=a + MO Center= 3.2D-13, 1.2D-13, -5.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.067252 5 C s 234 1.067252 20 C s + 64 -0.891015 6 C s 248 -0.891015 21 C s + 182 -0.495787 15 Ca d 0 130 -0.489224 12 C s + 314 -0.489224 27 C s 3 -0.482401 1 O s + 187 -0.482401 16 O s 149 0.426623 13 C py + + Vector 153 Occ=0.000000D+00 E= 4.243880D-01 Symmetry=a + MO Center= 6.2D-14, -1.6D-13, 1.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.175888 12 C s 314 1.175888 27 C s + 50 1.161167 5 C s 234 1.161167 20 C s + 54 -0.675957 5 C px 238 0.675957 20 C px + 135 0.604018 12 C py 319 -0.604018 27 C py + 3 -0.565218 1 O s 187 -0.565218 16 O s + + Vector 154 Occ=0.000000D+00 E= 4.441602D-01 Symmetry=b + MO Center= -2.8D-14, -1.9D-13, -3.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.110870 6 C s 144 1.114733 13 C s + 248 -1.110870 21 C s 328 -1.114733 28 C s + 36 -0.915039 4 C s 220 0.915039 19 C s + 116 -0.806206 11 C s 300 0.806206 26 C s + 183 0.801304 15 Ca d 1 35 0.574855 4 C s + + Vector 155 Occ=0.000000D+00 E= 4.496353D-01 Symmetry=b + MO Center= -3.2D-14, 2.2D-14, -4.1D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.909980 5 C s 130 -0.907200 12 C s + 234 -0.909980 20 C s 314 0.907200 27 C s + 172 -0.762961 15 Ca px 54 -0.613217 5 C px + 238 -0.613217 20 C px 183 0.455732 15 Ca d 1 + 129 0.439665 12 C s 313 -0.439665 27 C s + + Vector 156 Occ=0.000000D+00 E= 4.551466D-01 Symmetry=b + MO Center= -2.5D-15, 5.7D-15, 3.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.216494 6 C s 248 -1.216494 21 C s + 144 -1.198401 13 C s 328 1.198401 28 C s + 50 -0.663505 5 C s 234 0.663505 20 C s + 135 0.626159 12 C py 319 0.626159 27 C py + 130 0.586923 12 C s 314 -0.586923 27 C s + + Vector 157 Occ=0.000000D+00 E= 4.607469D-01 Symmetry=a + MO Center= 1.6D-13, 8.4D-15, 1.6D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.235934 6 C s 248 1.235934 21 C s + 144 -1.078909 13 C s 328 -1.078909 28 C s + 30 -0.698635 3 H s 214 -0.698635 18 H s + 110 0.590842 10 H s 294 0.590842 25 H s + 29 0.455591 3 H s 213 0.455591 18 H s + + Vector 158 Occ=0.000000D+00 E= 4.739679D-01 Symmetry=b + MO Center= -5.6D-13, 1.0D-12, 1.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.755074 13 C s 328 -0.755074 28 C s + 130 -0.615937 12 C s 314 0.615937 27 C s + 64 0.530175 6 C s 248 -0.530175 21 C s + 110 -0.453286 10 H s 294 0.453286 25 H s + 36 0.430391 4 C s 220 -0.430391 19 C s + + Vector 159 Occ=0.000000D+00 E= 4.761379D-01 Symmetry=a + MO Center= 3.8D-13, -1.0D-12, 2.2D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.585948 6 C s 248 0.585948 21 C s + 77 -0.486388 7 H s 261 -0.486388 22 H s + 122 0.437628 11 C pz 306 0.437628 26 C pz + 164 -0.392347 15 Ca s 165 0.372392 15 Ca s + 184 0.331049 15 Ca d 2 41 -0.318193 4 C py + + Vector 160 Occ=0.000000D+00 E= 4.846887D-01 Symmetry=b + MO Center= -6.6D-14, 9.3D-14, 5.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.176176 6 C s 248 -1.176176 21 C s + 116 0.920780 11 C s 300 -0.920780 26 C s + 50 -0.906307 5 C s 234 0.906307 20 C s + 157 -0.652739 14 H s 341 0.652739 29 H s + 30 -0.632952 3 H s 214 0.632952 18 H s + + Vector 161 Occ=0.000000D+00 E= 4.888586D-01 Symmetry=b + MO Center= -2.4D-12, 2.3D-13, 1.6D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.547275 13 C s 328 -1.547275 28 C s + 36 1.014332 4 C s 220 -1.014332 19 C s + 130 -1.008064 12 C s 314 1.008064 27 C s + 110 -0.636004 10 H s 294 0.636004 25 H s + 64 -0.607603 6 C s 248 0.607603 21 C s + + Vector 162 Occ=0.000000D+00 E= 4.895350D-01 Symmetry=a + MO Center= 2.3D-12, -2.3D-13, -2.8D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.182624 4 C s 220 1.182624 19 C s + 144 0.906230 13 C s 328 0.906230 28 C s + 130 -0.889668 12 C s 314 -0.889668 27 C s + 180 0.710333 15 Ca d -2 35 -0.572878 4 C s + 219 -0.572878 19 C s 165 -0.428742 15 Ca s + + Vector 163 Occ=0.000000D+00 E= 4.997500D-01 Symmetry=a + MO Center= 8.0D-14, -1.7D-13, 9.3D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.364394 4 C s 116 -1.362233 11 C s + 220 1.364394 19 C s 300 -1.362233 26 C s + 157 0.783504 14 H s 341 0.783504 29 H s + 64 -0.738701 6 C s 248 -0.738701 21 C s + 77 -0.706313 7 H s 261 -0.706313 22 H s + + Vector 164 Occ=0.000000D+00 E= 5.064715D-01 Symmetry=a + MO Center= -1.4D-13, 3.3D-14, 3.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.488135 6 C s 144 1.491305 13 C s + 248 1.488135 21 C s 328 1.491305 28 C s + 50 -1.317583 5 C s 234 -1.317583 20 C s + 130 -1.023311 12 C s 314 -1.023311 27 C s + 110 -0.733326 10 H s 294 -0.733326 25 H s + + Vector 165 Occ=0.000000D+00 E= 5.152208D-01 Symmetry=b + MO Center= -3.6D-13, -2.7D-13, 1.7D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.534747 6 C s 248 -1.534747 21 C s + 144 1.525144 13 C s 328 -1.525144 28 C s + 183 1.173327 15 Ca d 1 50 -0.883788 5 C s + 234 0.883788 20 C s 36 -0.866651 4 C s + 220 0.866651 19 C s 130 -0.851244 12 C s + + Vector 166 Occ=0.000000D+00 E= 5.199938D-01 Symmetry=a + MO Center= -2.2D-13, 2.0D-13, 2.9D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.297786 6 C s 248 1.297786 21 C s + 50 -0.818249 5 C s 234 -0.818249 20 C s + 180 -0.557803 15 Ca d -2 63 -0.529330 6 C s + 247 -0.529330 21 C s 361 0.475325 33 H s + 391 0.475325 39 H s 116 0.449150 11 C s + + Vector 167 Occ=0.000000D+00 E= 5.206954D-01 Symmetry=b + MO Center= 7.2D-13, 2.3D-13, 9.0D-02, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.321749 11 C s 300 -1.321749 26 C s + 64 -1.189589 6 C s 248 1.189589 21 C s + 36 -1.107467 4 C s 220 1.107467 19 C s + 50 0.856556 5 C s 234 -0.856556 20 C s + 157 -0.697567 14 H s 341 0.697567 29 H s + + Vector 168 Occ=0.000000D+00 E= 5.263940D-01 Symmetry=a + MO Center= -1.9D-15, 7.8D-14, 1.7D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.195722 4 C s 220 1.195722 19 C s + 50 -0.675349 5 C s 234 -0.675349 20 C s + 144 -0.590684 13 C s 328 -0.590684 28 C s + 130 0.548597 12 C s 314 0.548597 27 C s + 64 0.481903 6 C s 248 0.481903 21 C s + + Vector 169 Occ=0.000000D+00 E= 5.280885D-01 Symmetry=b + MO Center= 1.3D-13, 1.3D-13, -2.3D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.794985 15 Ca d 1 144 -0.710694 13 C s + 328 0.710694 28 C s 361 -0.619332 33 H s + 391 0.619332 39 H s 130 0.610517 12 C s + 314 -0.610517 27 C s 50 0.579902 5 C s + 234 -0.579902 20 C s 110 0.542809 10 H s + + Vector 170 Occ=0.000000D+00 E= 5.327647D-01 Symmetry=a + MO Center= -1.8D-13, -4.9D-13, 1.9D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.520431 11 C s 300 1.520431 26 C s + 184 1.084452 15 Ca d 2 144 -1.037148 13 C s + 328 -1.037148 28 C s 165 -0.839523 15 Ca s + 130 0.766114 12 C s 314 0.766114 27 C s + 115 -0.678075 11 C s 299 -0.678075 26 C s + + Vector 171 Occ=0.000000D+00 E= 5.401009D-01 Symmetry=b + MO Center= -5.0D-14, 4.0D-13, -2.4D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.829443 12 C s 314 -0.829443 27 C s + 366 -0.724329 34 H s 396 0.724329 40 H s + 144 -0.709289 13 C s 328 0.709289 28 C s + 365 0.495693 34 H s 395 -0.495693 40 H s + 351 0.491944 31 H s 381 -0.491944 37 H s + + Vector 172 Occ=0.000000D+00 E= 5.487313D-01 Symmetry=a + MO Center= 1.1D-13, -2.0D-13, 1.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.192031 11 C s 144 -1.195589 13 C s + 300 -1.192031 26 C s 328 -1.195589 28 C s + 36 1.118541 4 C s 220 1.118541 19 C s + 130 0.852802 12 C s 314 0.852802 27 C s + 64 0.780350 6 C s 248 0.780350 21 C s + + Vector 173 Occ=0.000000D+00 E= 5.648958D-01 Symmetry=b + MO Center= 1.3D-13, 1.1D-14, 2.4D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.351243 11 C s 300 1.351243 26 C s + 36 1.318819 4 C s 220 -1.318819 19 C s + 144 -0.776161 13 C s 328 0.776161 28 C s + 64 0.707744 6 C s 248 -0.707744 21 C s + 371 0.666073 35 H s 401 -0.666073 41 H s + + Vector 174 Occ=0.000000D+00 E= 5.752479D-01 Symmetry=a + MO Center= -9.2D-13, 1.5D-12, -4.0D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.999282 4 C s 220 0.999282 19 C s + 130 -0.987153 12 C s 314 -0.987153 27 C s + 366 0.929003 34 H s 396 0.929003 40 H s + 116 -0.916167 11 C s 300 -0.916167 26 C s + 50 0.675290 5 C s 234 0.675290 20 C s + + Vector 175 Occ=0.000000D+00 E= 5.798108D-01 Symmetry=b + MO Center= 2.6D-13, -1.6D-12, -2.0D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.785594 34 H s 396 -0.785594 40 H s + 36 0.695457 4 C s 220 -0.695457 19 C s + 120 -0.622515 11 C px 304 -0.622515 26 C px + 346 -0.599390 30 H s 376 0.599390 36 H s + 42 -0.542916 4 C pz 226 0.542916 19 C pz + + Vector 176 Occ=0.000000D+00 E= 5.811814D-01 Symmetry=b + MO Center= 5.1D-13, 1.3D-13, 1.0D+00, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.627993 5 C s 234 -1.627993 20 C s + 351 -1.161206 31 H s 381 1.161206 37 H s + 56 0.683392 5 C pz 240 -0.683392 20 C pz + 49 -0.649588 5 C s 233 0.649588 20 C s + 346 -0.635628 30 H s 376 0.635628 36 H s + + Vector 177 Occ=0.000000D+00 E= 5.845722D-01 Symmetry=a + MO Center= 1.1D-13, 2.1D-13, -5.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.325504 12 C s 314 1.325504 27 C s + 69 -0.755174 6 C py 253 0.755174 21 C py + 50 -0.657043 5 C s 234 -0.657043 20 C s + 366 -0.517685 34 H s 396 -0.517685 40 H s + 361 -0.509725 33 H s 391 -0.509725 39 H s + + Vector 178 Occ=0.000000D+00 E= 5.894927D-01 Symmetry=a + MO Center= 3.7D-14, 8.0D-14, 1.1D+00, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.384612 5 C s 234 1.384612 20 C s + 351 -1.087136 31 H s 381 -1.087136 37 H s + 116 -0.784464 11 C s 300 -0.784464 26 C s + 144 -0.595244 13 C s 328 -0.595244 28 C s + 371 0.585204 35 H s 401 0.585204 41 H s + + Vector 179 Occ=0.000000D+00 E= 5.935018D-01 Symmetry=b + MO Center= -2.5D-13, -5.1D-14, -2.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.405049 12 C s 314 -1.405049 27 C s + 361 -1.019035 33 H s 391 1.019035 39 H s + 50 0.912536 5 C s 234 -0.912536 20 C s + 346 -0.607796 30 H s 376 0.607796 36 H s + 69 0.532416 6 C py 253 0.532416 21 C py + + Vector 180 Occ=0.000000D+00 E= 5.989090D-01 Symmetry=a + MO Center= -8.3D-14, -1.4D-13, 4.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 356 1.181011 32 H s 386 1.181011 38 H s + 371 1.009763 35 H s 401 1.009763 41 H s + 70 -0.876071 6 C pz 254 -0.876071 21 C pz + 64 -0.854414 6 C s 248 -0.854414 21 C s + 144 -0.818998 13 C s 328 -0.818998 28 C s + + Vector 181 Occ=0.000000D+00 E= 6.039317D-01 Symmetry=b + MO Center= 4.7D-14, -2.0D-13, -4.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.516841 13 C s 328 -1.516841 28 C s + 50 -1.171682 5 C s 234 1.171682 20 C s + 361 -0.838533 33 H s 391 0.838533 39 H s + 116 0.814783 11 C s 300 -0.814783 26 C s + 371 -0.767934 35 H s 401 0.767934 41 H s + + Vector 182 Occ=0.000000D+00 E= 6.062957D-01 Symmetry=a + MO Center= 2.7D-13, 3.4D-14, 2.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.979426 5 C s 234 0.979426 20 C s + 136 -0.920845 12 C pz 320 -0.920845 27 C pz + 346 -0.920492 30 H s 376 -0.920492 36 H s + 56 -0.822733 5 C pz 240 -0.822733 20 C pz + 366 -0.749284 34 H s 396 -0.749284 40 H s + + Vector 183 Occ=0.000000D+00 E= 6.092423D-01 Symmetry=a + MO Center= 1.7D-13, 4.8D-14, -1.4D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.473248 12 C s 314 1.473248 27 C s + 50 1.390440 5 C s 234 1.390440 20 C s + 361 -1.196913 33 H s 391 -1.196913 39 H s + 346 -0.810941 30 H s 376 -0.810941 36 H s + 116 0.641284 11 C s 164 -0.641789 15 Ca s + + Vector 184 Occ=0.000000D+00 E= 6.127680D-01 Symmetry=b + MO Center= -2.0D-13, 6.5D-14, 5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.440189 6 C s 248 -1.440189 21 C s + 130 -1.252878 12 C s 314 1.252878 27 C s + 346 -0.829624 30 H s 376 0.829624 36 H s + 54 0.737506 5 C px 238 0.737506 20 C px + 56 -0.660782 5 C pz 240 0.660782 20 C pz + + Vector 185 Occ=0.000000D+00 E= 6.155555D-01 Symmetry=a + MO Center= 6.9D-15, -3.0D-13, -7.7D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.762731 5 C s 234 0.762731 20 C s + 130 0.751169 12 C s 314 0.751169 27 C s + 149 0.733139 13 C py 333 -0.733139 28 C py + 69 0.717327 6 C py 253 -0.717327 21 C py + 116 -0.642885 11 C s 300 -0.642885 26 C s + + Vector 186 Occ=0.000000D+00 E= 6.197233D-01 Symmetry=b + MO Center= 7.9D-14, -2.0D-14, 1.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 1.009354 5 C pz 240 -1.009354 20 C pz + 136 0.911410 12 C pz 320 -0.911410 27 C pz + 366 0.844401 34 H s 396 -0.844401 40 H s + 351 -0.738158 31 H s 381 0.738158 37 H s + 50 0.598154 5 C s 234 -0.598154 20 C s + + Vector 187 Occ=0.000000D+00 E= 6.283830D-01 Symmetry=b + MO Center= 1.3D-13, 1.3D-14, -5.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 -1.683414 12 C s 314 1.683414 27 C s + 50 1.532279 5 C s 234 -1.532279 20 C s + 144 1.221449 13 C s 328 -1.221449 28 C s + 69 1.192712 6 C py 253 1.192712 21 C py + 55 1.152082 5 C py 239 1.152082 20 C py + + Vector 188 Occ=0.000000D+00 E= 6.355646D-01 Symmetry=a + MO Center= -1.2D-13, 8.8D-14, 5.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.284531 13 C s 328 1.284531 28 C s + 130 -1.068295 12 C s 314 -1.068295 27 C s + 55 -1.060901 5 C py 116 -1.056456 11 C s + 239 1.060901 20 C py 300 -1.056456 26 C s + 351 -0.804368 31 H s 381 -0.804368 37 H s + + Vector 189 Occ=0.000000D+00 E= 6.421650D-01 Symmetry=b + MO Center= 4.5D-13, 1.3D-13, -5.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.235788 13 C s 328 -1.235788 28 C s + 183 1.152102 15 Ca d 1 116 -1.035811 11 C s + 300 1.035811 26 C s 64 0.866089 6 C s + 248 -0.866089 21 C s 70 -0.717042 6 C pz + 254 0.717042 21 C pz 130 -0.711774 12 C s + + Vector 190 Occ=0.000000D+00 E= 6.470697D-01 Symmetry=a + MO Center= -3.4D-14, 1.0D-14, -6.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 1.412185 12 C py 319 -1.412185 27 C py + 150 -0.981693 13 C pz 334 -0.981693 28 C pz + 144 -0.762923 13 C s 328 -0.762923 28 C s + 371 -0.688261 35 H s 401 -0.688261 41 H s + 149 0.620779 13 C py 333 -0.620779 28 C py + + Vector 191 Occ=0.000000D+00 E= 6.504851D-01 Symmetry=b + MO Center= -2.2D-13, 2.5D-13, -9.8D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.475274 6 C s 248 -1.475274 21 C s + 50 -1.318712 5 C s 234 1.318712 20 C s + 371 1.242311 35 H s 401 -1.242311 41 H s + 150 0.884179 13 C pz 334 -0.884179 28 C pz + 55 -0.865373 5 C py 239 -0.865373 20 C py + + Vector 192 Occ=0.000000D+00 E= 6.510404D-01 Symmetry=a + MO Center= -2.6D-13, -3.8D-13, 3.8D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.824274 6 C s 248 1.824274 21 C s + 36 -1.598749 4 C s 220 -1.598749 19 C s + 50 -1.464298 5 C s 234 -1.464298 20 C s + 130 1.332766 12 C s 314 1.332766 27 C s + 55 -1.233578 5 C py 239 1.233578 20 C py + + Vector 193 Occ=0.000000D+00 E= 6.632730D-01 Symmetry=b + MO Center= 4.3D-16, -1.5D-14, 1.8D+00, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.629670 6 C s 248 -1.629670 21 C s + 356 -1.547846 32 H s 386 1.547846 38 H s + 70 0.725466 6 C pz 254 -0.725466 21 C pz + 68 -0.714616 6 C px 252 -0.714616 21 C px + 63 -0.678194 6 C s 247 0.678194 21 C s + + Vector 194 Occ=0.000000D+00 E= 6.829791D-01 Symmetry=a + MO Center= 6.5D-14, -9.9D-14, -1.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 2.351054 12 C s 314 2.351054 27 C s + 50 2.285956 5 C s 234 2.285956 20 C s + 144 -2.113055 13 C s 328 -2.113055 28 C s + 64 -2.050474 6 C s 248 -2.050474 21 C s + 69 0.988198 6 C py 253 -0.988198 21 C py + + Vector 195 Occ=0.000000D+00 E= 7.050572D-01 Symmetry=a + MO Center= -2.7D-15, 1.5D-13, 9.1D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.768683 15 Ca d 2 121 0.696346 11 C py + 305 -0.696346 26 C py 68 -0.673423 6 C px + 144 -0.673668 13 C s 252 0.673423 21 C px + 328 -0.673668 28 C s 148 0.636629 13 C px + 332 -0.636629 28 C px 41 0.611815 4 C py + + Vector 196 Occ=0.000000D+00 E= 7.122297D-01 Symmetry=b + MO Center= 3.3D-15, 3.0D-14, -4.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 2.864883 12 C s 314 -2.864883 27 C s + 50 2.189534 5 C s 234 -2.189534 20 C s + 144 -1.366154 13 C s 328 1.366154 28 C s + 149 1.066701 13 C py 333 1.066701 28 C py + 183 1.057427 15 Ca d 1 116 -0.859216 11 C s + + Vector 197 Occ=0.000000D+00 E= 7.307179D-01 Symmetry=b + MO Center= -8.9D-14, -4.8D-14, 4.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 4.359829 4 C s 220 -4.359829 19 C s + 116 -4.265373 11 C s 300 4.265373 26 C s + 50 -1.958833 5 C s 234 1.958833 20 C s + 40 -1.739735 4 C px 224 -1.739735 19 C px + 120 -1.620944 11 C px 304 -1.620944 26 C px + + Vector 198 Occ=0.000000D+00 E= 7.351225D-01 Symmetry=a + MO Center= 1.0D-13, -4.9D-15, 2.3D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -4.206867 11 C s 300 -4.206867 26 C s + 36 4.137705 4 C s 220 4.137705 19 C s + 50 -1.913741 5 C s 234 -1.913741 20 C s + 40 -1.656709 4 C px 224 1.656709 19 C px + 120 -1.616273 11 C px 304 1.616273 26 C px + + Vector 199 Occ=0.000000D+00 E= 7.553408D-01 Symmetry=b + MO Center= -5.4D-14, -1.8D-13, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.902633 15 Ca d 1 68 0.892279 6 C px + 252 0.892279 21 C px 173 -0.875700 15 Ca py + 148 -0.776605 13 C px 332 -0.776605 28 C px + 70 0.709905 6 C pz 254 -0.709905 21 C pz + 150 -0.633996 13 C pz 334 0.633996 28 C pz + + Vector 200 Occ=0.000000D+00 E= 7.727363D-01 Symmetry=a + MO Center= -7.1D-14, -6.4D-14, -1.1D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.789632 12 C s 314 1.789632 27 C s + 180 -1.171367 15 Ca d -2 129 -0.733378 12 C s + 313 -0.733378 27 C s 184 -0.727806 15 Ca d 2 + 149 0.608661 13 C py 333 -0.608661 28 C py + 148 0.576234 13 C px 332 -0.576234 28 C px + + Vector 201 Occ=0.000000D+00 E= 8.016471D-01 Symmetry=a + MO Center= -2.5D-12, 1.3D-12, 5.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.501845 5 C s 234 1.501845 20 C s + 184 -1.138077 15 Ca d 2 116 -0.938208 11 C s + 300 -0.938208 26 C s 49 -0.768837 5 C s + 233 -0.768837 20 C s 68 -0.737364 6 C px + 252 0.737364 21 C px 130 0.691049 12 C s + + Vector 202 Occ=0.000000D+00 E= 8.017385D-01 Symmetry=b + MO Center= 2.5D-12, -1.1D-12, -2.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.321816 12 C s 314 -1.321816 27 C s + 172 1.214881 15 Ca px 50 -0.726299 5 C s + 234 0.726299 20 C s 68 0.704714 6 C px + 252 0.704714 21 C px 148 0.658694 13 C px + 332 0.658694 28 C px 149 0.623194 13 C py + + Vector 203 Occ=0.000000D+00 E= 8.446145D-01 Symmetry=b + MO Center= 1.8D-13, -3.7D-13, 8.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.028766 5 C s 234 -3.028766 20 C s + 130 1.415605 12 C s 314 -1.415605 27 C s + 40 -1.013793 4 C px 224 -1.013793 19 C px + 116 -0.966192 11 C s 300 0.966192 26 C s + 49 -0.769644 5 C s 233 0.769644 20 C s + + Vector 204 Occ=0.000000D+00 E= 8.605745D-01 Symmetry=a + MO Center= -4.2D-13, 3.5D-13, 7.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.367810 4 C px 224 -1.367810 19 C px + 55 1.276775 5 C py 239 -1.276775 20 C py + 144 1.207920 13 C s 328 1.207920 28 C s + 116 1.181673 11 C s 300 1.181673 26 C s + 64 -0.941005 6 C s 248 -0.941005 21 C s + + Vector 205 Occ=0.000000D+00 E= 8.735029D-01 Symmetry=b + MO Center= 4.1D-14, -5.8D-13, -2.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 3.252125 12 C s 314 -3.252125 27 C s + 64 -2.036289 6 C s 248 2.036289 21 C s + 144 -1.633832 13 C s 328 1.633832 28 C s + 120 1.149583 11 C px 304 1.149583 26 C px + 55 1.046922 5 C py 239 1.046922 20 C py + + Vector 206 Occ=0.000000D+00 E= 8.774938D-01 Symmetry=b + MO Center= -1.3D-12, -2.9D-13, 5.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 3.526873 6 C s 248 -3.526873 21 C s + 144 -2.829191 13 C s 328 2.829191 28 C s + 50 -2.160155 5 C s 234 2.160155 20 C s + 130 1.831682 12 C s 314 -1.831682 27 C s + 55 -1.171373 5 C py 239 -1.171373 20 C py + + Vector 207 Occ=0.000000D+00 E= 8.802990D-01 Symmetry=a + MO Center= 5.1D-13, -4.0D-13, 9.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.515532 5 C s 234 3.515532 20 C s + 64 -3.428132 6 C s 248 -3.428132 21 C s + 144 1.580878 13 C s 328 1.580878 28 C s + 69 1.139302 6 C py 253 -1.139302 21 C py + 55 0.963355 5 C py 239 -0.963355 20 C py + + Vector 208 Occ=0.000000D+00 E= 8.883546D-01 Symmetry=a + MO Center= 8.9D-13, 8.1D-13, -8.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 3.561173 13 C s 328 3.561173 28 C s + 130 -2.816130 12 C s 314 -2.816130 27 C s + 64 2.367372 6 C s 248 2.367372 21 C s + 50 -1.273382 5 C s 234 -1.273382 20 C s + 149 -1.233458 13 C py 333 1.233458 28 C py + + Vector 209 Occ=0.000000D+00 E= 9.083162D-01 Symmetry=b + MO Center= 5.9D-14, 3.7D-13, -5.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.752468 13 C s 328 -2.752468 28 C s + 64 2.662363 6 C s 248 -2.662363 21 C s + 50 -1.889337 5 C s 234 1.889337 20 C s + 120 1.145398 11 C px 304 1.145398 26 C px + 134 1.095582 12 C px 318 1.095582 27 C px + + Vector 210 Occ=0.000000D+00 E= 9.154790D-01 Symmetry=a + MO Center= 5.7D-14, -1.3D-13, -5.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 2.286424 12 C s 314 2.286424 27 C s + 50 -1.680022 5 C s 234 -1.680022 20 C s + 120 1.490098 11 C px 304 -1.490098 26 C px + 64 1.353350 6 C s 248 1.353350 21 C s + 122 1.160953 11 C pz 306 1.160953 26 C pz + + Vector 211 Occ=0.000000D+00 E= 9.328871D-01 Symmetry=b + MO Center= 6.4D-14, 3.7D-13, -8.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.913965 5 C s 234 -0.913965 20 C s + 64 -0.813733 6 C s 248 0.813733 21 C s + 36 -0.740635 4 C s 121 0.743818 11 C py + 220 0.740635 19 C s 305 0.743818 26 C py + 40 0.673379 4 C px 224 0.673379 19 C px + + Vector 212 Occ=0.000000D+00 E= 9.500521D-01 Symmetry=a + MO Center= -5.3D-14, -1.8D-13, 2.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 2.195381 11 C py 305 -2.195381 26 C py + 41 -1.667971 4 C py 225 1.667971 19 C py + 50 1.304164 5 C s 234 1.304164 20 C s + 130 -1.279043 12 C s 314 -1.279043 27 C s + 116 1.074556 11 C s 300 1.074556 26 C s + + Vector 213 Occ=0.000000D+00 E= 9.607703D-01 Symmetry=a + MO Center= 6.7D-15, -1.1D-13, 3.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.774369 12 C s 314 1.774369 27 C s + 144 -1.631105 13 C s 328 -1.631105 28 C s + 41 1.111177 4 C py 225 -1.111177 19 C py + 50 -1.073913 5 C s 234 -1.073913 20 C s + 121 -0.673957 11 C py 305 0.673957 26 C py + + Vector 214 Occ=0.000000D+00 E= 9.645397D-01 Symmetry=b + MO Center= 1.5D-13, 1.6D-13, -1.6D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -3.021766 13 C s 328 3.021766 28 C s + 130 2.759275 12 C s 314 -2.759275 27 C s + 121 -2.310101 11 C py 305 -2.310101 26 C py + 41 1.916014 4 C py 225 1.916014 19 C py + 50 -1.742893 5 C s 234 1.742893 20 C s + + Vector 215 Occ=0.000000D+00 E= 9.833736D-01 Symmetry=b + MO Center= 1.3D-14, 3.9D-14, 1.0D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.420947 5 C s 234 -1.420947 20 C s + 42 -0.771048 4 C pz 226 0.771048 19 C pz + 116 -0.731816 11 C s 120 -0.728849 11 C px + 300 0.731816 26 C s 304 -0.728849 26 C px + 40 -0.685664 4 C px 224 -0.685664 19 C px + + Vector 216 Occ=0.000000D+00 E= 9.974838D-01 Symmetry=a + MO Center= -1.5D-13, -7.8D-14, 2.6D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 2.788089 6 C s 248 2.788089 21 C s + 50 -2.463905 5 C s 234 -2.463905 20 C s + 144 1.248651 13 C s 328 1.248651 28 C s + 69 -1.077406 6 C py 253 1.077406 21 C py + 130 -0.956748 12 C s 314 -0.956748 27 C s + + Vector 217 Occ=0.000000D+00 E= 1.017098D+00 Symmetry=b + MO Center= 8.7D-13, 4.5D-13, -8.1D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.881483 6 C s 248 -0.881483 21 C s + 148 -0.584762 13 C px 332 -0.584762 28 C px + 69 -0.540338 6 C py 253 -0.540338 21 C py + 144 0.500197 13 C s 328 -0.500197 28 C s + 68 -0.486054 6 C px 252 -0.486054 21 C px + + Vector 218 Occ=0.000000D+00 E= 1.019020D+00 Symmetry=a + MO Center= -9.4D-13, -5.8D-13, 1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.380749 6 C s 248 1.380749 21 C s + 116 -1.005872 11 C s 300 -1.005872 26 C s + 50 -0.978047 5 C s 234 -0.978047 20 C s + 36 0.800574 4 C s 121 -0.802283 11 C py + 220 0.800574 19 C s 305 0.802283 26 C py + + Vector 219 Occ=0.000000D+00 E= 1.034948D+00 Symmetry=b + MO Center= -3.3D-13, -1.2D-13, 6.8D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.111406 5 C s 234 -1.111406 20 C s + 64 -1.091570 6 C s 248 1.091570 21 C s + 144 -0.744429 13 C s 328 0.744429 28 C s + 130 0.648553 12 C s 314 -0.648553 27 C s + 68 -0.442244 6 C px 252 -0.442244 21 C px + + Vector 220 Occ=0.000000D+00 E= 1.038669D+00 Symmetry=a + MO Center= 2.8D-13, 2.2D-13, -9.2D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.784773 13 C s 328 2.784773 28 C s + 130 -2.457885 12 C s 314 -2.457885 27 C s + 148 0.851184 13 C px 332 -0.851184 28 C px + 149 -0.793536 13 C py 333 0.793536 28 C py + 135 -0.725398 12 C py 319 0.725398 27 C py + + Vector 221 Occ=0.000000D+00 E= 1.072410D+00 Symmetry=b + MO Center= -1.1D-13, 4.1D-13, 1.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.089133 13 C s 328 -1.089133 28 C s + 130 -0.850227 12 C s 314 0.850227 27 C s + 50 0.686965 5 C s 234 -0.686965 20 C s + 22 -0.570280 2 O py 206 -0.570280 17 O py + 64 -0.547428 6 C s 248 0.547428 21 C s + + Vector 222 Occ=0.000000D+00 E= 1.097194D+00 Symmetry=a + MO Center= -1.7D-13, 5.2D-13, 8.5D-03, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.755315 11 C py 305 -0.755315 26 C py + 87 -0.637157 8 O px 271 0.637157 23 O px + 69 0.510978 6 C py 253 -0.510978 21 C py + 130 0.470106 12 C s 314 0.470106 27 C s + 9 0.424037 1 O pz 193 0.424037 16 O pz + + Vector 223 Occ=0.000000D+00 E= 1.115098D+00 Symmetry=a + MO Center= 3.0D-14, 5.4D-13, 6.9D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.109596 13 C s 328 1.109596 28 C s + 97 -0.807843 9 O s 281 -0.807843 24 O s + 17 -0.756605 2 O s 201 -0.756605 17 O s + 68 -0.740024 6 C px 252 0.740024 21 C px + 148 0.714811 13 C px 332 -0.714811 28 C px + + Vector 224 Occ=0.000000D+00 E= 1.126629D+00 Symmetry=a + MO Center= -2.9D-13, 5.9D-13, 6.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.446987 6 C s 184 -0.445419 15 Ca d 2 + 248 0.446987 21 C s 42 0.367351 4 C pz + 226 0.367351 19 C pz 50 -0.365515 5 C s + 234 -0.365515 20 C s 40 0.349043 4 C px + 224 -0.349043 19 C px 7 -0.345698 1 O px + + Vector 225 Occ=0.000000D+00 E= 1.136817D+00 Symmetry=b + MO Center= 1.8D-13, -8.8D-13, -3.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.958153 13 C s 328 -1.958153 28 C s + 64 1.924818 6 C s 248 -1.924818 21 C s + 183 1.676990 15 Ca d 1 148 0.934796 13 C px + 332 0.934796 28 C px 68 -0.728755 6 C px + 252 -0.728755 21 C px 87 0.687006 8 O px + + Vector 226 Occ=0.000000D+00 E= 1.139066D+00 Symmetry=b + MO Center= 3.3D-13, -6.0D-13, -5.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.913842 12 C s 314 -0.913842 27 C s + 149 0.728896 13 C py 333 0.728896 28 C py + 101 0.661365 9 O px 285 0.661365 24 O px + 50 -0.512956 5 C s 172 0.512552 15 Ca px + 234 0.512956 20 C s 173 0.480227 15 Ca py + + Vector 227 Occ=0.000000D+00 E= 1.170080D+00 Symmetry=b + MO Center= -2.7D-13, 6.6D-13, 9.3D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.992343 13 C s 328 -0.992343 28 C s + 50 -0.843252 5 C s 234 0.843252 20 C s + 64 0.732070 6 C s 248 -0.732070 21 C s + 69 -0.464423 6 C py 253 -0.464423 21 C py + 148 0.439447 13 C px 332 0.439447 28 C px + + Vector 228 Occ=0.000000D+00 E= 1.185771D+00 Symmetry=b + MO Center= 3.0D-14, 1.4D-13, 3.4D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.828203 6 C py 253 0.828203 21 C py + 50 0.803303 5 C s 234 -0.803303 20 C s + 130 0.666594 12 C s 314 -0.666594 27 C s + 64 -0.618069 6 C s 248 0.618069 21 C s + 148 -0.601151 13 C px 332 -0.601151 28 C px + + Vector 229 Occ=0.000000D+00 E= 1.198023D+00 Symmetry=a + MO Center= -1.0D-13, 2.1D-13, 2.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.332203 12 C s 314 1.332203 27 C s + 64 1.288294 6 C s 248 1.288294 21 C s + 144 -1.174326 13 C s 328 -1.174326 28 C s + 17 -0.942027 2 O s 201 -0.942027 17 O s + 50 -0.758313 5 C s 234 -0.758313 20 C s + + Vector 230 Occ=0.000000D+00 E= 1.202447D+00 Symmetry=a + MO Center= 3.0D-13, -8.1D-13, -4.5D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.562625 15 Ca s 97 0.477040 9 O s + 281 0.477040 24 O s 116 -0.438520 11 C s + 300 -0.438520 26 C s 83 0.406587 8 O s + 267 0.406587 23 O s 9 0.383620 1 O pz + 193 0.383620 16 O pz 50 -0.364498 5 C s + + Vector 231 Occ=0.000000D+00 E= 1.209323D+00 Symmetry=b + MO Center= -6.5D-13, 3.2D-12, -1.8D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.638032 13 C s 328 -0.638032 28 C s + 88 -0.473611 8 O py 272 -0.473611 23 O py + 101 0.406501 9 O px 285 0.406501 24 O px + 8 0.396693 1 O py 192 0.396693 16 O py + 17 0.361018 2 O s 201 -0.361018 17 O s + + Vector 232 Occ=0.000000D+00 E= 1.215917D+00 Symmetry=b + MO Center= -6.7D-12, 1.7D-11, 1.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.909746 6 C s 248 -0.909746 21 C s + 50 -0.543795 5 C s 234 0.543795 20 C s + 183 0.463823 15 Ca d 1 116 -0.460821 11 C s + 300 0.460821 26 C s 102 0.446973 9 O py + 286 0.446973 24 O py 121 -0.439727 11 C py + + Vector 233 Occ=0.000000D+00 E= 1.219735D+00 Symmetry=a + MO Center= 7.4D-12, -2.0D-11, 4.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.682972 5 C s 234 0.682972 20 C s + 64 -0.526023 6 C s 248 -0.526023 21 C s + 7 -0.266484 1 O px 191 0.266484 16 O px + 56 -0.252496 5 C pz 240 -0.252496 20 C pz + 69 0.242744 6 C py 253 -0.242744 21 C py + + Vector 234 Occ=0.000000D+00 E= 1.242086D+00 Symmetry=a + MO Center= -1.9D-13, 3.5D-13, 4.3D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.109711 6 C s 248 1.109711 21 C s + 50 -0.878283 5 C s 234 -0.878283 20 C s + 144 -0.710716 13 C s 328 -0.710716 28 C s + 8 -0.627928 1 O py 192 0.627928 16 O py + 130 0.529653 12 C s 314 0.529653 27 C s + + Vector 235 Occ=0.000000D+00 E= 1.248175D+00 Symmetry=b + MO Center= 3.4D-14, -7.4D-13, -9.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.964891 13 C s 328 -0.964891 28 C s + 102 0.899836 9 O py 286 0.899836 24 O py + 183 0.583702 15 Ca d 1 148 0.574987 13 C px + 332 0.574987 28 C px 97 -0.554698 9 O s + 281 0.554698 24 O s 150 0.504313 13 C pz + + Vector 236 Occ=0.000000D+00 E= 1.272683D+00 Symmetry=a + MO Center= 8.6D-13, 1.6D-12, -8.6D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.625856 6 C s 248 1.625856 21 C s + 17 -1.203444 2 O s 201 -1.203444 17 O s + 116 -1.109507 11 C s 130 -1.111916 12 C s + 300 -1.109507 26 C s 314 -1.111916 27 C s + 83 1.093714 8 O s 267 1.093714 23 O s + + Vector 237 Occ=0.000000D+00 E= 1.274038D+00 Symmetry=b + MO Center= -9.2D-13, -8.0D-13, 2.9D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.940785 2 O s 201 -0.940785 17 O s + 64 -0.798372 6 C s 248 0.798372 21 C s + 22 -0.609075 2 O py 206 -0.609075 17 O py + 3 0.558911 1 O s 187 -0.558911 16 O s + 16 -0.411003 2 O s 200 0.411003 17 O s + + Vector 238 Occ=0.000000D+00 E= 1.290759D+00 Symmetry=b + MO Center= -7.4D-14, 6.9D-12, 5.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 2.063103 6 C s 248 -2.063103 21 C s + 50 -1.538666 5 C s 234 1.538666 20 C s + 144 1.202441 13 C s 328 -1.202441 28 C s + 130 -1.168945 12 C s 314 1.168945 27 C s + 17 -0.840454 2 O s 201 0.840454 17 O s + + Vector 239 Occ=0.000000D+00 E= 1.294548D+00 Symmetry=a + MO Center= 1.1D-13, -7.6D-12, -3.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.134173 13 C s 328 2.134173 28 C s + 130 -1.412204 12 C s 314 -1.412204 27 C s + 3 1.168912 1 O s 187 1.168912 16 O s + 50 -1.159308 5 C s 234 -1.159308 20 C s + 36 -1.146221 4 C s 220 -1.146221 19 C s + + Vector 240 Occ=0.000000D+00 E= 1.299460D+00 Symmetry=a + MO Center= 1.0D-13, 9.8D-15, -4.7D-01, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.579494 13 C s 328 1.579494 28 C s + 64 1.062734 6 C s 248 1.062734 21 C s + 97 -1.044500 9 O s 281 -1.044500 24 O s + 101 0.861514 9 O px 285 -0.861514 24 O px + 17 -0.846996 2 O s 201 -0.846996 17 O s + + Vector 241 Occ=0.000000D+00 E= 1.340058D+00 Symmetry=a + MO Center= -1.1D-12, -1.4D-13, -1.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.736969 15 Ca pz 97 0.655037 9 O s + 281 0.655037 24 O s 3 0.572647 1 O s + 187 0.572647 16 O s 21 0.556107 2 O px + 205 -0.556107 17 O px 184 -0.514326 15 Ca d 2 + 96 -0.441652 9 O s 280 -0.441652 24 O s + + Vector 242 Occ=0.000000D+00 E= 1.345200D+00 Symmetry=b + MO Center= 1.2D-12, 1.8D-13, -4.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 1.763565 15 Ca d 1 3 1.027642 1 O s + 187 -1.027642 16 O s 64 0.964389 6 C s + 248 -0.964389 21 C s 97 0.931085 9 O s + 281 -0.931085 24 O s 181 -0.719523 15 Ca d -1 + 96 -0.514139 9 O s 280 0.514139 24 O s + + Vector 243 Occ=0.000000D+00 E= 1.370166D+00 Symmetry=a + MO Center= -3.8D-12, -1.8D-12, 2.0D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.557733 13 C s 328 1.557733 28 C s + 83 -0.779176 8 O s 267 -0.779176 23 O s + 184 -0.770292 15 Ca d 2 64 0.581669 6 C s + 248 0.581669 21 C s 180 -0.564153 15 Ca d -2 + 36 -0.530494 4 C s 220 -0.530494 19 C s + + Vector 244 Occ=0.000000D+00 E= 1.370536D+00 Symmetry=b + MO Center= 3.5D-12, 2.5D-12, -3.1D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.595483 8 O s 267 -1.595483 23 O s + 183 1.504426 15 Ca d 1 64 0.960662 6 C s + 248 -0.960662 21 C s 181 -0.814531 15 Ca d -1 + 82 -0.789220 8 O s 266 0.789220 23 O s + 116 -0.762756 11 C s 300 0.762756 26 C s + + Vector 245 Occ=0.000000D+00 E= 1.382704D+00 Symmetry=b + MO Center= 3.3D-13, -4.0D-13, 6.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.684669 6 C s 248 -1.684669 21 C s + 17 -0.860015 2 O s 201 0.860015 17 O s + 83 -0.516774 8 O s 267 0.516774 23 O s + 68 -0.478569 6 C px 252 -0.478569 21 C px + 7 -0.403117 1 O px 55 -0.402545 5 C py + + Vector 246 Occ=0.000000D+00 E= 1.405525D+00 Symmetry=a + MO Center= 8.8D-13, 1.7D-12, -1.2D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.726400 6 C s 248 0.726400 21 C s + 130 -0.589115 12 C s 314 -0.589115 27 C s + 83 -0.500584 8 O s 267 -0.500584 23 O s + 144 0.487506 13 C s 328 0.487506 28 C s + 17 -0.474578 2 O s 201 -0.474578 17 O s + + Vector 247 Occ=0.000000D+00 E= 1.411229D+00 Symmetry=a + MO Center= -6.9D-12, 3.4D-12, 8.2D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.759659 5 C s 234 0.759659 20 C s + 144 -0.725535 13 C s 328 -0.725535 28 C s + 64 -0.469184 6 C s 248 -0.469184 21 C s + 130 0.428957 12 C s 314 0.428957 27 C s + 83 -0.411897 8 O s 267 -0.411897 23 O s + + Vector 248 Occ=0.000000D+00 E= 1.412548D+00 Symmetry=b + MO Center= 5.2D-12, 9.4D-14, 4.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.307751 1 O s 187 -1.307751 16 O s + 50 -1.233854 5 C s 234 1.233854 20 C s + 144 1.155132 13 C s 328 -1.155132 28 C s + 36 -0.925531 4 C s 220 0.925531 19 C s + 116 0.890721 11 C s 300 -0.890721 26 C s + + Vector 249 Occ=0.000000D+00 E= 1.416668D+00 Symmetry=b + MO Center= 6.0D-13, -4.8D-12, -1.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.256704 13 C s 328 -1.256704 28 C s + 64 0.969751 6 C s 248 -0.969751 21 C s + 183 0.865060 15 Ca d 1 130 -0.701305 12 C s + 314 0.701305 27 C s 181 -0.500688 15 Ca d -1 + 83 0.473343 8 O s 267 -0.473343 23 O s + + Vector 250 Occ=0.000000D+00 E= 1.422480D+00 Symmetry=b + MO Center= -2.7D-13, 6.9D-13, 4.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.074394 13 C s 328 -2.074394 28 C s + 130 -0.880898 12 C s 314 0.880898 27 C s + 97 -0.865098 9 O s 281 0.865098 24 O s + 148 0.702174 13 C px 332 0.702174 28 C px + 36 -0.679623 4 C s 220 0.679623 19 C s + + Vector 251 Occ=0.000000D+00 E= 1.428950D+00 Symmetry=a + MO Center= 6.9D-13, -1.2D-12, 5.7D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.512136 6 C s 248 1.512136 21 C s + 144 -1.211189 13 C s 328 -1.211189 28 C s + 36 1.072471 4 C s 220 1.072471 19 C s + 3 -1.024728 1 O s 187 -1.024728 16 O s + 116 -0.980232 11 C s 300 -0.980232 26 C s + + Vector 252 Occ=0.000000D+00 E= 1.446318D+00 Symmetry=b + MO Center= -2.2D-12, 2.0D-11, -9.8D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.304013 1 O s 187 -1.304013 16 O s + 50 -0.718798 5 C s 234 0.718798 20 C s + 97 0.691307 9 O s 281 -0.691307 24 O s + 183 0.610096 15 Ca d 1 2 -0.595704 1 O s + 186 0.595704 16 O s 144 -0.463178 13 C s + + Vector 253 Occ=0.000000D+00 E= 1.447264D+00 Symmetry=a + MO Center= 2.0D-12, -1.9D-11, -5.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.078962 12 C s 314 1.078962 27 C s + 83 -0.876469 8 O s 267 -0.876469 23 O s + 180 0.613282 15 Ca d -2 88 0.565008 8 O py + 272 -0.565008 23 O py 50 0.506668 5 C s + 234 0.506668 20 C s 64 -0.472917 6 C s + + Vector 254 Occ=0.000000D+00 E= 1.455874D+00 Symmetry=a + MO Center= 2.0D-13, -3.1D-13, 5.1D-02, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -2.490820 6 C s 248 -2.490820 21 C s + 50 2.360602 5 C s 234 2.360602 20 C s + 144 2.247743 13 C s 328 2.247743 28 C s + 130 -2.188295 12 C s 314 -2.188295 27 C s + 3 -1.700598 1 O s 187 -1.700598 16 O s + + Vector 255 Occ=0.000000D+00 E= 1.462752D+00 Symmetry=a + MO Center= -1.3D-12, 9.4D-12, 2.9D-03, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.836695 15 Ca d 2 3 0.821599 1 O s + 187 0.821599 16 O s 83 0.775004 8 O s + 267 0.775004 23 O s 50 -0.735972 5 C s + 234 -0.735972 20 C s 180 0.639416 15 Ca d -2 + 144 -0.432177 13 C s 328 -0.432177 28 C s + + Vector 256 Occ=0.000000D+00 E= 1.465512D+00 Symmetry=b + MO Center= 7.9D-13, -9.5D-12, 3.3D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 -1.298148 12 C s 314 1.298148 27 C s + 83 1.208950 8 O s 267 -1.208950 23 O s + 144 0.596299 13 C s 328 -0.596299 28 C s + 64 -0.520023 6 C s 248 0.520023 21 C s + 82 -0.506776 8 O s 266 0.506776 23 O s + + Vector 257 Occ=0.000000D+00 E= 1.490145D+00 Symmetry=b + MO Center= -2.0D-13, 2.4D-13, 1.0D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -2.122727 6 C s 248 2.122727 21 C s + 17 2.018393 2 O s 201 -2.018393 17 O s + 50 1.664861 5 C s 234 -1.664861 20 C s + 183 1.045997 15 Ca d 1 16 -0.861425 2 O s + 200 0.861425 17 O s 97 0.752582 9 O s + + Vector 258 Occ=0.000000D+00 E= 1.494949D+00 Symmetry=b + MO Center= 1.0D-12, 1.3D-12, -7.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.371973 13 C s 328 -2.371973 28 C s + 130 -2.153815 12 C s 314 2.153815 27 C s + 97 -1.808152 9 O s 281 1.808152 24 O s + 64 -1.343205 6 C s 248 1.343205 21 C s + 50 1.321742 5 C s 234 -1.321742 20 C s + + Vector 259 Occ=0.000000D+00 E= 1.498562D+00 Symmetry=a + MO Center= -7.2D-13, -1.9D-12, 4.4D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 1.422581 15 Ca d 2 17 -0.624655 2 O s + 201 -0.624655 17 O s 97 -0.603825 9 O s + 281 -0.603825 24 O s 182 0.560601 15 Ca d 0 + 64 0.545792 6 C s 248 0.545792 21 C s + 22 0.513609 2 O py 206 -0.513609 17 O py + + Vector 260 Occ=0.000000D+00 E= 1.522185D+00 Symmetry=a + MO Center= 3.3D-13, -3.6D-13, -1.7D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.554891 13 C s 328 1.554891 28 C s + 97 -0.806566 9 O s 281 -0.806566 24 O s + 64 0.628916 6 C s 248 0.628916 21 C s + 182 0.610120 15 Ca d 0 17 -0.571573 2 O s + 201 -0.571573 17 O s 9 -0.567047 1 O pz + + Vector 261 Occ=0.000000D+00 E= 1.567373D+00 Symmetry=b + MO Center= 3.9D-13, 1.5D-12, -3.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -1.937642 6 C s 248 1.937642 21 C s + 144 -1.867611 13 C s 328 1.867611 28 C s + 50 1.805088 5 C s 234 -1.805088 20 C s + 130 1.312604 12 C s 314 -1.312604 27 C s + 173 1.036359 15 Ca py 17 0.985934 2 O s + + Vector 262 Occ=0.000000D+00 E= 1.567837D+00 Symmetry=b + MO Center= 1.3D-13, 9.7D-13, 8.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.996998 6 C s 248 -0.996998 21 C s + 172 -0.969356 15 Ca px 97 -0.738244 9 O s + 281 0.738244 24 O s 50 -0.648737 5 C s + 234 0.648737 20 C s 3 0.532616 1 O s + 187 -0.532616 16 O s 136 -0.499563 12 C pz + + Vector 263 Occ=0.000000D+00 E= 1.574936D+00 Symmetry=a + MO Center= -6.2D-13, 1.3D-12, -4.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.896507 9 O s 281 0.896507 24 O s + 17 0.851373 2 O s 201 0.851373 17 O s + 144 -0.718731 13 C s 328 -0.718731 28 C s + 130 0.692419 12 C s 314 0.692419 27 C s + 164 -0.519839 15 Ca s 87 0.433235 8 O px + + Vector 264 Occ=0.000000D+00 E= 1.579941D+00 Symmetry=a + MO Center= -1.8D-12, 1.5D-12, 7.3D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.062893 9 O s 281 1.062893 24 O s + 50 0.993078 5 C s 234 0.993078 20 C s + 64 -0.849654 6 C s 248 -0.849654 21 C s + 144 -0.806661 13 C s 328 -0.806661 28 C s + 83 -0.651362 8 O s 267 -0.651362 23 O s + + Vector 265 Occ=0.000000D+00 E= 1.584082D+00 Symmetry=b + MO Center= 3.5D-12, 2.0D-12, 2.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.566383 13 C s 328 -1.566383 28 C s + 130 -1.183044 12 C s 314 1.183044 27 C s + 97 -0.969513 9 O s 281 0.969513 24 O s + 116 0.694074 11 C s 300 -0.694074 26 C s + 36 -0.624092 4 C s 220 0.624092 19 C s + + Vector 266 Occ=0.000000D+00 E= 1.588118D+00 Symmetry=a + MO Center= -4.9D-12, -3.7D-12, 4.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.155839 13 C s 328 1.155839 28 C s + 97 -1.005848 9 O s 281 -1.005848 24 O s + 130 -0.854198 12 C s 314 -0.854198 27 C s + 17 0.609646 2 O s 201 0.609646 17 O s + 116 0.573390 11 C s 300 0.573390 26 C s + + Vector 267 Occ=0.000000D+00 E= 1.593029D+00 Symmetry=b + MO Center= 2.8D-12, -2.3D-12, 1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.701623 2 O s 201 -0.701623 17 O s + 64 -0.684060 6 C s 248 0.684060 21 C s + 36 -0.517653 4 C s 220 0.517653 19 C s + 83 -0.510471 8 O s 267 0.510471 23 O s + 50 0.470362 5 C s 234 -0.470362 20 C s + + Vector 268 Occ=0.000000D+00 E= 1.598871D+00 Symmetry=a + MO Center= 9.2D-13, 1.3D-12, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 -0.952150 15 Ca pz 36 0.902537 4 C s + 220 0.902537 19 C s 97 -0.767453 9 O s + 281 -0.767453 24 O s 180 0.754268 15 Ca d -2 + 8 0.681807 1 O py 116 -0.684914 11 C s + 192 -0.681807 16 O py 300 -0.684914 26 C s + + Vector 269 Occ=0.000000D+00 E= 1.603570D+00 Symmetry=b + MO Center= -1.8D-12, 4.1D-12, -1.5D-01, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.226680 5 C s 234 -1.226680 20 C s + 64 -1.083039 6 C s 248 1.083039 21 C s + 130 0.750308 12 C s 314 -0.750308 27 C s + 144 -0.705408 13 C s 328 0.705408 28 C s + 69 0.480137 6 C py 253 0.480137 21 C py + + Vector 270 Occ=0.000000D+00 E= 1.603820D+00 Symmetry=a + MO Center= 9.0D-13, -4.0D-12, -1.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.895329 6 C s 248 1.895329 21 C s + 144 1.526991 13 C s 328 1.526991 28 C s + 50 -1.440140 5 C s 234 -1.440140 20 C s + 130 -1.280760 12 C s 314 -1.280760 27 C s + 17 -1.175533 2 O s 201 -1.175533 17 O s + + Vector 271 Occ=0.000000D+00 E= 1.612610D+00 Symmetry=a + MO Center= 5.0D-13, -2.1D-12, -1.0D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -1.490387 6 C s 248 -1.490387 21 C s + 50 1.446302 5 C s 234 1.446302 20 C s + 130 0.709923 12 C s 314 0.709923 27 C s + 17 0.674069 2 O s 201 0.674069 17 O s + 144 -0.642208 13 C s 328 -0.642208 28 C s + + Vector 272 Occ=0.000000D+00 E= 1.632047D+00 Symmetry=b + MO Center= -7.4D-12, 4.7D-12, 6.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 172 1.024053 15 Ca px 17 0.738819 2 O s + 201 -0.738819 17 O s 8 -0.728846 1 O py + 192 -0.728846 16 O py 68 0.720885 6 C px + 252 0.720885 21 C px 36 -0.709414 4 C s + 64 -0.708671 6 C s 220 0.709414 19 C s + + Vector 273 Occ=0.000000D+00 E= 1.635878D+00 Symmetry=a + MO Center= 6.3D-12, -3.5D-12, 7.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.019170 11 C s 300 1.019170 26 C s + 36 -0.960022 4 C s 220 -0.960022 19 C s + 17 0.909318 2 O s 201 0.909318 17 O s + 68 0.657565 6 C px 252 -0.657565 21 C px + 54 -0.633273 5 C px 238 0.633273 20 C px + + Vector 274 Occ=0.000000D+00 E= 1.644159D+00 Symmetry=b + MO Center= -2.3D-14, 2.9D-12, 1.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.157400 11 C s 300 1.157400 26 C s + 36 1.128422 4 C s 220 -1.128422 19 C s + 172 0.619803 15 Ca px 83 0.596675 8 O s + 267 -0.596675 23 O s 55 -0.589706 5 C py + 239 -0.589706 20 C py 135 0.567364 12 C py + + Vector 275 Occ=0.000000D+00 E= 1.646054D+00 Symmetry=b + MO Center= -2.5D-12, 3.0D-12, -1.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.993530 8 O s 267 -0.993530 23 O s + 3 0.890669 1 O s 187 -0.890669 16 O s + 173 0.771455 15 Ca py 144 0.444788 13 C s + 328 -0.444788 28 C s 136 0.421692 12 C pz + 320 -0.421692 27 C pz 2 -0.414347 1 O s + + Vector 276 Occ=0.000000D+00 E= 1.647984D+00 Symmetry=a + MO Center= 2.7D-12, -3.2D-12, 7.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.042090 6 C s 248 1.042090 21 C s + 69 -0.912234 6 C py 253 0.912234 21 C py + 164 -0.828844 15 Ca s 50 -0.769693 5 C s + 234 -0.769693 20 C s 36 0.702974 4 C s + 220 0.702974 19 C s 116 -0.643724 11 C s + + Vector 277 Occ=0.000000D+00 E= 1.653248D+00 Symmetry=b + MO Center= 5.9D-12, 5.4D-12, -1.8D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.780143 12 C s 314 -1.780143 27 C s + 144 -1.703993 13 C s 328 1.703993 28 C s + 64 -1.446318 6 C s 248 1.446318 21 C s + 50 1.422140 5 C s 234 -1.422140 20 C s + 3 -0.958906 1 O s 187 0.958906 16 O s + + Vector 278 Occ=0.000000D+00 E= 1.655287D+00 Symmetry=a + MO Center= -5.0D-12, -6.9D-12, -1.5D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.229120 12 C s 314 1.229120 27 C s + 144 -1.205397 13 C s 328 -1.205397 28 C s + 149 1.086288 13 C py 333 -1.086288 28 C py + 134 -0.518650 12 C px 318 0.518650 27 C px + 148 -0.491236 13 C px 332 0.491236 28 C px + + Vector 279 Occ=0.000000D+00 E= 1.662925D+00 Symmetry=b + MO Center= -7.3D-13, -5.6D-13, 3.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.864957 6 C s 248 -1.864957 21 C s + 50 -1.653379 5 C s 234 1.653379 20 C s + 172 -1.412907 15 Ca px 130 0.829164 12 C s + 314 -0.829164 27 C s 144 -0.804331 13 C s + 328 0.804331 28 C s 69 -0.772763 6 C py + + Vector 280 Occ=0.000000D+00 E= 1.665953D+00 Symmetry=a + MO Center= 2.4D-13, -1.4D-13, 5.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.248489 15 Ca s 97 -0.618484 9 O s + 281 -0.618484 24 O s 130 -0.595017 12 C s + 314 -0.595017 27 C s 56 0.560901 5 C pz + 240 0.560901 20 C pz 17 -0.514992 2 O s + 201 -0.514992 17 O s 3 -0.410914 1 O s + + Vector 281 Occ=0.000000D+00 E= 1.674325D+00 Symmetry=a + MO Center= 3.9D-13, -1.1D-12, 2.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 1.697623 15 Ca s 130 -0.585640 12 C s + 314 -0.585640 27 C s 116 -0.538361 11 C s + 300 -0.538361 26 C s 50 -0.522923 5 C s + 234 -0.522923 20 C s 88 -0.515398 8 O py + 272 0.515398 23 O py 120 0.438589 11 C px + + Vector 282 Occ=0.000000D+00 E= 1.682733D+00 Symmetry=b + MO Center= 1.5D-13, -1.9D-13, -2.1D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.417690 12 C s 314 -1.417690 27 C s + 173 -1.323155 15 Ca py 144 -0.997418 13 C s + 328 0.997418 28 C s 135 0.748802 12 C py + 319 0.748802 27 C py 148 -0.631691 13 C px + 332 -0.631691 28 C px 3 -0.620349 1 O s + + Vector 283 Occ=0.000000D+00 E= 1.706175D+00 Symmetry=a + MO Center= -6.9D-12, 1.8D-11, 8.0D-03, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.173166 5 C s 234 1.173166 20 C s + 64 -0.786073 6 C s 248 -0.786073 21 C s + 130 -0.707185 12 C s 314 -0.707185 27 C s + 69 0.520406 6 C py 253 -0.520406 21 C py + 54 -0.507429 5 C px 238 0.507429 20 C px + + Vector 284 Occ=0.000000D+00 E= 1.708131D+00 Symmetry=b + MO Center= 5.9D-12, -1.7D-11, 7.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.412839 5 C s 234 -1.412839 20 C s + 64 -1.263288 6 C s 248 1.263288 21 C s + 69 0.822824 6 C py 253 0.822824 21 C py + 97 -0.808017 9 O s 281 0.808017 24 O s + 172 -0.788389 15 Ca px 130 -0.763440 12 C s + + Vector 285 Occ=0.000000D+00 E= 1.722789D+00 Symmetry=b + MO Center= -9.9D-12, 1.5D-11, 6.6D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.724836 5 C s 234 -1.724836 20 C s + 64 -1.472321 6 C s 248 1.472321 21 C s + 17 1.067991 2 O s 201 -1.067991 17 O s + 41 -1.060100 4 C py 225 -1.060100 19 C py + 130 -1.000725 12 C s 314 1.000725 27 C s + + Vector 286 Occ=0.000000D+00 E= 1.724961D+00 Symmetry=a + MO Center= 1.1D-11, -1.5D-11, 6.0D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 2.290816 6 C s 248 2.290816 21 C s + 50 -1.946643 5 C s 234 -1.946643 20 C s + 130 1.813751 12 C s 314 1.813751 27 C s + 17 -1.439049 2 O s 201 -1.439049 17 O s + 41 1.102164 4 C py 225 -1.102164 19 C py + + Vector 287 Occ=0.000000D+00 E= 1.731305D+00 Symmetry=b + MO Center= -1.5D-13, 2.4D-12, 2.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -1.343723 6 C s 248 1.343723 21 C s + 17 1.233684 2 O s 201 -1.233684 17 O s + 68 1.055763 6 C px 252 1.055763 21 C px + 144 0.914422 13 C s 328 -0.914422 28 C s + 97 -0.871012 9 O s 281 0.871012 24 O s + + Vector 288 Occ=0.000000D+00 E= 1.740240D+00 Symmetry=a + MO Center= 3.4D-12, 8.8D-14, -3.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.947998 13 C s 328 -1.947998 28 C s + 64 1.782710 6 C s 248 1.782710 21 C s + 97 1.490454 9 O s 281 1.490454 24 O s + 17 -1.213544 2 O s 201 -1.213544 17 O s + 50 -0.917885 5 C s 234 -0.917885 20 C s + + Vector 289 Occ=0.000000D+00 E= 1.742367D+00 Symmetry=b + MO Center= -2.2D-13, 2.6D-12, -5.2D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.693788 6 C s 248 -1.693788 21 C s + 144 1.501646 13 C s 328 -1.501646 28 C s + 97 -1.141668 9 O s 281 1.141668 24 O s + 148 0.805555 13 C px 332 0.805555 28 C px + 17 -0.718569 2 O s 201 0.718569 17 O s + + Vector 290 Occ=0.000000D+00 E= 1.745548D+00 Symmetry=b + MO Center= -8.8D-12, 1.1D-11, -5.9D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.647796 13 C s 328 -2.647796 28 C s + 130 -1.625269 12 C s 314 1.625269 27 C s + 148 1.008146 13 C px 332 1.008146 28 C px + 97 -0.952231 9 O s 281 0.952231 24 O s + 64 0.937033 6 C s 248 -0.937033 21 C s + + Vector 291 Occ=0.000000D+00 E= 1.747565D+00 Symmetry=a + MO Center= 6.5D-12, -1.4D-11, 7.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.387998 5 C s 234 1.387998 20 C s + 130 -0.765935 12 C s 314 -0.765935 27 C s + 17 -0.751716 2 O s 69 0.751193 6 C py + 201 -0.751716 17 O s 253 -0.751193 21 C py + 68 -0.737911 6 C px 252 0.737911 21 C px + + Vector 292 Occ=0.000000D+00 E= 1.753200D+00 Symmetry=a + MO Center= -1.7D-13, -1.6D-12, -5.1D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.404377 9 O s 281 1.404377 24 O s + 144 -1.381700 13 C s 328 -1.381700 28 C s + 17 0.862130 2 O s 148 -0.865062 13 C px + 201 0.862130 17 O s 332 0.865062 28 C px + 64 -0.805451 6 C s 83 0.803296 8 O s + + Vector 293 Occ=0.000000D+00 E= 1.760682D+00 Symmetry=b + MO Center= -6.5D-13, 1.3D-12, -4.3D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.791849 6 C s 248 -1.791849 21 C s + 144 -0.993383 13 C s 328 0.993383 28 C s + 83 0.735537 8 O s 267 -0.735537 23 O s + 55 -0.715316 5 C py 134 -0.717684 12 C px + 239 -0.715316 20 C py 318 -0.717684 27 C px + + Vector 294 Occ=0.000000D+00 E= 1.775288D+00 Symmetry=a + MO Center= -4.6D-12, 7.8D-14, 1.2D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 2.041970 6 C s 248 2.041970 21 C s + 50 -1.772322 5 C s 234 -1.772322 20 C s + 55 -0.969266 5 C py 239 0.969266 20 C py + 69 -0.962446 6 C py 253 0.962446 21 C py + 83 0.796643 8 O s 267 0.796643 23 O s + + Vector 295 Occ=0.000000D+00 E= 1.778440D+00 Symmetry=b + MO Center= 1.5D-11, 1.5D-11, -1.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 1.173869 15 Ca d 1 173 0.871504 15 Ca py + 149 0.814122 13 C py 333 0.814122 28 C py + 3 0.731447 1 O s 187 -0.731447 16 O s + 68 -0.688125 6 C px 130 0.688714 12 C s + 252 -0.688125 21 C px 314 -0.688714 27 C s + + Vector 296 Occ=0.000000D+00 E= 1.779544D+00 Symmetry=a + MO Center= -1.0D-11, -1.7D-11, -1.4D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.532688 13 C s 328 2.532688 28 C s + 130 -2.040438 12 C s 314 -2.040438 27 C s + 148 0.949040 13 C px 332 -0.949040 28 C px + 97 -0.928051 9 O s 281 -0.928051 24 O s + 135 -0.843556 12 C py 319 0.843556 27 C py + + Vector 297 Occ=0.000000D+00 E= 1.794035D+00 Symmetry=b + MO Center= 9.5D-13, 9.8D-12, -1.5D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.117725 13 C s 328 -1.117725 28 C s + 50 0.891311 5 C s 234 -0.891311 20 C s + 130 -0.789506 12 C s 314 0.789506 27 C s + 97 -0.774398 9 O s 281 0.774398 24 O s + 64 -0.735213 6 C s 248 0.735213 21 C s + + Vector 298 Occ=0.000000D+00 E= 1.800743D+00 Symmetry=a + MO Center= 2.0D-12, -6.2D-12, -7.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.398004 13 C s 328 1.398004 28 C s + 130 -0.925391 12 C s 314 -0.925391 27 C s + 97 -0.694700 9 O s 281 -0.694700 24 O s + 148 0.533719 13 C px 332 -0.533719 28 C px + 50 0.493559 5 C s 234 0.493559 20 C s + + Vector 299 Occ=0.000000D+00 E= 1.804273D+00 Symmetry=b + MO Center= -1.9D-11, 6.5D-12, 7.4D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.822588 9 O s 281 -0.822588 24 O s + 17 0.757981 2 O s 201 -0.757981 17 O s + 149 -0.623842 13 C py 333 -0.623842 28 C py + 64 -0.585736 6 C s 248 0.585736 21 C s + 68 0.567382 6 C px 252 0.567382 21 C px + + Vector 300 Occ=0.000000D+00 E= 1.805185D+00 Symmetry=a + MO Center= 1.1D-11, -2.2D-12, 1.1D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.639853 6 C s 248 1.639853 21 C s + 3 1.411761 1 O s 187 1.411761 16 O s + 41 -1.054004 4 C py 225 1.054004 19 C py + 50 -0.944352 5 C s 234 -0.944352 20 C s + 83 -0.859399 8 O s 267 -0.859399 23 O s + + Vector 301 Occ=0.000000D+00 E= 1.815844D+00 Symmetry=b + MO Center= 3.0D-12, 1.4D-11, 7.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.226096 6 C s 248 -1.226096 21 C s + 41 -0.939247 4 C py 225 -0.939247 19 C py + 3 0.928406 1 O s 187 -0.928406 16 O s + 116 -0.662550 11 C s 300 0.662550 26 C s + 8 -0.466584 1 O py 192 -0.466584 16 O py + + Vector 302 Occ=0.000000D+00 E= 1.817643D+00 Symmetry=a + MO Center= 1.6D-12, -2.1D-11, 1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 164 0.990330 15 Ca s 149 -0.723101 13 C py + 333 0.723101 28 C py 55 -0.671866 5 C py + 239 0.671866 20 C py 134 0.662258 12 C px + 318 -0.662258 27 C px 3 -0.623289 1 O s + 187 -0.623289 16 O s 54 -0.542697 5 C px + + Vector 303 Occ=0.000000D+00 E= 1.832023D+00 Symmetry=b + MO Center= 3.2D-14, 3.4D-14, -6.2D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 1.603938 8 O s 267 -1.603938 23 O s + 41 1.317949 4 C py 225 1.317949 19 C py + 120 1.274650 11 C px 304 1.274650 26 C px + 36 -1.132801 4 C s 220 1.132801 19 C s + 144 1.125582 13 C s 328 -1.125582 28 C s + + Vector 304 Occ=0.000000D+00 E= 1.832775D+00 Symmetry=a + MO Center= 1.7D-13, -1.8D-12, -3.2D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 -1.071720 8 O s 267 -1.071720 23 O s + 36 1.054007 4 C s 220 1.054007 19 C s + 144 -0.951402 13 C s 328 -0.951402 28 C s + 120 -0.863102 11 C px 304 0.863102 26 C px + 121 0.726684 11 C py 164 0.727606 15 Ca s + + Vector 305 Occ=0.000000D+00 E= 1.852400D+00 Symmetry=b + MO Center= 8.9D-12, 6.3D-11, -6.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.798368 4 C s 220 -0.798368 19 C s + 116 -0.605854 11 C s 300 0.605854 26 C s + 120 -0.532445 11 C px 304 -0.532445 26 C px + 172 0.526375 15 Ca px 50 -0.515056 5 C s + 183 -0.515345 15 Ca d 1 234 0.515056 20 C s + + Vector 306 Occ=0.000000D+00 E= 1.853081D+00 Symmetry=a + MO Center= -9.4D-12, -5.9D-11, 1.4D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.240748 4 C py 225 -1.240748 19 C py + 116 1.124988 11 C s 300 1.124988 26 C s + 120 1.064342 11 C px 304 -1.064342 26 C px + 36 -0.960577 4 C s 220 -0.960577 19 C s + 122 0.884372 11 C pz 306 0.884372 26 C pz + + Vector 307 Occ=0.000000D+00 E= 1.867433D+00 Symmetry=b + MO Center= -4.3D-12, 3.7D-12, 9.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -0.887268 6 C s 248 0.887268 21 C s + 172 0.862987 15 Ca px 3 0.825202 1 O s + 187 -0.825202 16 O s 41 -0.782574 4 C py + 225 -0.782574 19 C py 144 0.640359 13 C s + 328 -0.640359 28 C s 173 0.516036 15 Ca py + + Vector 308 Occ=0.000000D+00 E= 1.876447D+00 Symmetry=a + MO Center= 5.2D-12, -8.2D-12, 4.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.976558 6 C s 248 0.976558 21 C s + 164 -0.783023 15 Ca s 83 0.481242 8 O s + 267 0.481242 23 O s 184 -0.423335 15 Ca d 2 + 17 -0.414198 2 O s 201 -0.414198 17 O s + 68 -0.409345 6 C px 252 0.409345 21 C px + + Vector 309 Occ=0.000000D+00 E= 1.917013D+00 Symmetry=b + MO Center= -1.3D-12, 4.8D-12, -7.7D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 -0.991503 12 C s 314 0.991503 27 C s + 83 0.916238 8 O s 267 -0.916238 23 O s + 50 -0.802712 5 C s 234 0.802712 20 C s + 64 0.797830 6 C s 248 -0.797830 21 C s + 144 0.712148 13 C s 328 -0.712148 28 C s + + Vector 310 Occ=0.000000D+00 E= 1.926215D+00 Symmetry=a + MO Center= 1.1D-12, -3.5D-12, 5.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.922592 12 C s 314 0.922592 27 C s + 164 -0.898795 15 Ca s 17 0.880112 2 O s + 55 -0.881875 5 C py 201 0.880112 17 O s + 239 0.881875 20 C py 36 0.685790 4 C s + 220 0.685790 19 C s 68 0.681430 6 C px + + Vector 311 Occ=0.000000D+00 E= 1.935207D+00 Symmetry=b + MO Center= -1.0D-11, 2.5D-11, 5.9D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.973626 11 C s 300 -0.973626 26 C s + 55 0.863868 5 C py 239 0.863868 20 C py + 40 0.468934 4 C px 224 0.468934 19 C px + 130 0.444222 12 C s 314 -0.444222 27 C s + 68 -0.390839 6 C px 252 -0.390839 21 C px + + Vector 312 Occ=0.000000D+00 E= 1.939593D+00 Symmetry=a + MO Center= 1.1D-11, -2.6D-11, 2.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.236253 13 C s 328 1.236253 28 C s + 130 -0.958166 12 C s 314 -0.958166 27 C s + 64 0.906811 6 C s 248 0.906811 21 C s + 116 -0.777102 11 C s 300 -0.777102 26 C s + 50 -0.614561 5 C s 234 -0.614561 20 C s + + Vector 313 Occ=0.000000D+00 E= 1.967089D+00 Symmetry=a + MO Center= 5.9D-13, 2.7D-12, -8.0D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.991026 11 C s 300 -1.991026 26 C s + 36 1.835251 4 C s 220 1.835251 19 C s + 120 -1.189050 11 C px 304 1.189050 26 C px + 40 -1.183047 4 C px 224 1.183047 19 C px + 122 -1.065626 11 C pz 306 -1.065626 26 C pz + + Vector 314 Occ=0.000000D+00 E= 1.981139D+00 Symmetry=b + MO Center= -3.9D-13, -3.9D-12, -3.7D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.391941 4 C s 220 -2.391941 19 C s + 116 -2.019675 11 C s 300 2.019675 26 C s + 40 -1.407829 4 C px 224 -1.407829 19 C px + 120 -1.356235 11 C px 304 -1.356235 26 C px + 122 -1.180428 11 C pz 306 1.180428 26 C pz + + Vector 315 Occ=0.000000D+00 E= 1.986380D+00 Symmetry=b + MO Center= -7.8D-12, 4.2D-12, 1.0D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.717048 4 C s 220 -0.717048 19 C s + 116 -0.680565 11 C s 300 0.680565 26 C s + 121 -0.483390 11 C py 305 -0.483390 26 C py + 50 -0.424619 5 C s 234 0.424619 20 C s + 358 -0.411595 32 H py 388 -0.411595 38 H py + + Vector 316 Occ=0.000000D+00 E= 1.993825D+00 Symmetry=a + MO Center= 6.5D-12, -4.6D-12, 1.5D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.719836 6 C s 248 0.719836 21 C s + 144 -0.688269 13 C s 328 -0.688269 28 C s + 358 0.447913 32 H py 388 -0.447913 38 H py + 130 0.394968 12 C s 314 0.394968 27 C s + 36 -0.390110 4 C s 220 -0.390110 19 C s + + Vector 317 Occ=0.000000D+00 E= 2.003249D+00 Symmetry=a + MO Center= 1.5D-11, 7.8D-11, -1.2D+00, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.001921 4 C s 220 2.001921 19 C s + 116 -1.927863 11 C s 300 -1.927863 26 C s + 120 -1.237789 11 C px 304 1.237789 26 C px + 40 -1.108090 4 C px 224 1.108090 19 C px + 42 -0.984194 4 C pz 226 -0.984194 19 C pz + + Vector 318 Occ=0.000000D+00 E= 2.004441D+00 Symmetry=b + MO Center= -1.4D-11, -7.7D-11, -8.4D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.609112 11 C s 300 1.609112 26 C s + 36 1.541565 4 C s 220 -1.541565 19 C s + 120 -1.047029 11 C px 304 -1.047029 26 C px + 40 -0.905224 4 C px 224 -0.905224 19 C px + 42 -0.806145 4 C pz 226 0.806145 19 C pz + + Vector 319 Occ=0.000000D+00 E= 2.082676D+00 Symmetry=a + MO Center= -6.0D-12, 1.6D-12, 1.7D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.117116 5 C s 234 1.117116 20 C s + 64 -0.954986 6 C s 248 -0.954986 21 C s + 3 -0.569839 1 O s 187 -0.569839 16 O s + 55 0.526848 5 C py 239 -0.526848 20 C py + 41 0.518002 4 C py 225 -0.518002 19 C py + + Vector 320 Occ=0.000000D+00 E= 2.085872D+00 Symmetry=b + MO Center= 6.5D-12, 8.7D-12, -1.8D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.047682 12 C s 314 -1.047682 27 C s + 144 -0.891796 13 C s 328 0.891796 28 C s + 64 -0.557578 6 C s 248 0.557578 21 C s + 374 0.446310 35 H pz 404 -0.446310 41 H pz + 50 0.419290 5 C s 234 -0.419290 20 C s + + Vector 321 Occ=0.000000D+00 E= 2.090010D+00 Symmetry=b + MO Center= 1.9D-11, 2.7D-12, 1.7D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.060415 5 C s 234 -1.060415 20 C s + 64 -0.891604 6 C s 248 0.891604 21 C s + 41 0.548502 4 C py 172 -0.548571 15 Ca px + 225 0.548502 19 C py 55 0.503763 5 C py + 239 0.503763 20 C py 359 -0.461475 32 H pz + + Vector 322 Occ=0.000000D+00 E= 2.090205D+00 Symmetry=a + MO Center= -1.9D-11, -1.3D-11, -1.7D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 1.170486 12 C s 314 1.170486 27 C s + 144 -1.069557 13 C s 328 -1.069557 28 C s + 50 0.442323 5 C s 234 0.442323 20 C s + 83 -0.439986 8 O s 267 -0.439986 23 O s + 374 0.441345 35 H pz 404 0.441345 41 H pz + + Vector 323 Occ=0.000000D+00 E= 2.108254D+00 Symmetry=a + MO Center= -1.4D-11, 9.4D-13, 1.9D+00, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.321452 6 C s 248 1.321452 21 C s + 50 -1.167732 5 C s 234 -1.167732 20 C s + 55 -0.861748 5 C py 239 0.861748 20 C py + 69 -0.710663 6 C py 253 0.710663 21 C py + 68 0.650459 6 C px 252 -0.650459 21 C px + + Vector 324 Occ=0.000000D+00 E= 2.113182D+00 Symmetry=b + MO Center= 1.4D-11, -3.9D-13, 1.7D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.358982 6 C s 248 -1.358982 21 C s + 50 -1.201536 5 C s 234 1.201536 20 C s + 55 -0.911531 5 C py 239 -0.911531 20 C py + 144 -0.764108 13 C s 328 0.764108 28 C s + 69 -0.742506 6 C py 253 -0.742506 21 C py + + Vector 325 Occ=0.000000D+00 E= 2.124268D+00 Symmetry=a + MO Center= 8.2D-11, 8.9D-11, -1.9D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.192361 13 C s 328 1.192361 28 C s + 149 -1.150650 13 C py 333 1.150650 28 C py + 130 -1.055486 12 C s 314 -1.055486 27 C s + 134 0.948794 12 C px 318 -0.948794 27 C px + 136 0.875579 12 C pz 320 0.875579 27 C pz + + Vector 326 Occ=0.000000D+00 E= 2.124904D+00 Symmetry=b + MO Center= -8.2D-11, -9.0D-11, -1.7D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 149 1.118595 13 C py 333 1.118595 28 C py + 130 1.103356 12 C s 314 -1.103356 27 C s + 144 -1.043956 13 C s 328 1.043956 28 C s + 134 -0.878342 12 C px 318 -0.878342 27 C px + 136 -0.807203 12 C pz 320 0.807203 27 C pz + + Vector 327 Occ=0.000000D+00 E= 2.172167D+00 Symmetry=b + MO Center= -6.6D-11, 3.1D-10, 8.6D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.466497 4 C d 0 229 -0.466497 19 C d 0 + 144 0.411003 13 C s 328 -0.411003 28 C s + 125 0.364136 11 C d 0 309 -0.364136 26 C d 0 + 136 0.341439 12 C pz 320 -0.341439 27 C pz + 127 -0.253790 11 C d 2 311 0.253790 26 C d 2 + + Vector 328 Occ=0.000000D+00 E= 2.172860D+00 Symmetry=a + MO Center= 6.6D-11, -3.1D-10, 5.2D-02, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.671631 13 C s 328 0.671631 28 C s + 45 0.473301 4 C d 0 229 0.473301 19 C d 0 + 125 0.364858 11 C d 0 309 0.364858 26 C d 0 + 64 0.325655 6 C s 136 0.325524 12 C pz + 248 0.325655 21 C s 320 0.325524 27 C pz + + Vector 329 Occ=0.000000D+00 E= 2.194179D+00 Symmetry=a + MO Center= -1.1D-10, 3.0D-10, 3.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.566765 4 C s 220 1.566765 19 C s + 116 -1.529822 11 C s 300 -1.529822 26 C s + 64 0.962726 6 C s 248 0.962726 21 C s + 144 -0.921570 13 C s 328 -0.921570 28 C s + 120 -0.765722 11 C px 304 0.765722 26 C px + + Vector 330 Occ=0.000000D+00 E= 2.194643D+00 Symmetry=b + MO Center= 1.1D-10, -3.0D-10, 3.8D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.630504 11 C s 300 1.630504 26 C s + 36 1.596505 4 C s 220 -1.596505 19 C s + 120 -0.770367 11 C px 304 -0.770367 26 C px + 64 0.701046 6 C s 248 -0.701046 21 C s + 41 -0.674365 4 C py 225 -0.674365 19 C py + + Vector 331 Occ=0.000000D+00 E= 2.221959D+00 Symmetry=a + MO Center= 8.8D-12, 1.9D-11, -1.2D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.366209 13 C s 328 1.366209 28 C s + 116 -0.898260 11 C s 300 -0.898260 26 C s + 130 -0.822032 12 C s 314 -0.822032 27 C s + 36 0.664113 4 C s 220 0.664113 19 C s + 97 -0.579594 9 O s 281 -0.579594 24 O s + + Vector 332 Occ=0.000000D+00 E= 2.227313D+00 Symmetry=a + MO Center= -8.4D-11, 6.5D-11, 1.4D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.344164 6 C s 248 1.344164 21 C s + 36 -0.816275 4 C s 220 -0.816275 19 C s + 50 -0.785456 5 C s 234 -0.785456 20 C s + 17 -0.601951 2 O s 201 -0.601951 17 O s + 116 0.523667 11 C s 300 0.523667 26 C s + + Vector 333 Occ=0.000000D+00 E= 2.227600D+00 Symmetry=b + MO Center= 6.8D-11, -7.9D-11, -7.4D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.304164 13 C s 328 -1.304164 28 C s + 130 -0.774185 12 C s 314 0.774185 27 C s + 64 0.678887 6 C s 248 -0.678887 21 C s + 97 -0.593492 9 O s 281 0.593492 24 O s + 148 0.467250 13 C px 332 0.467250 28 C px + + Vector 334 Occ=0.000000D+00 E= 2.237380D+00 Symmetry=b + MO Center= 7.1D-12, -6.6D-12, 8.9D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.096357 4 C s 220 -1.096357 19 C s + 116 -0.898382 11 C s 300 0.898382 26 C s + 64 -0.737302 6 C s 248 0.737302 21 C s + 17 0.410568 2 O s 201 -0.410568 17 O s + 144 0.395075 13 C s 328 -0.395075 28 C s + + Vector 335 Occ=0.000000D+00 E= 2.266073D+00 Symmetry=b + MO Center= -3.0D-12, 9.5D-12, 4.6D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.558031 6 C s 248 -0.558031 21 C s + 36 -0.458865 4 C s 220 0.458865 19 C s + 144 0.432057 13 C s 328 -0.432057 28 C s + 55 -0.426730 5 C py 239 -0.426730 20 C py + 159 0.384523 14 H py 343 0.384523 29 H py + + Vector 336 Occ=0.000000D+00 E= 2.276793D+00 Symmetry=a + MO Center= 3.6D-12, -7.8D-12, -3.9D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.761441 13 C s 328 0.761441 28 C s + 135 -0.522313 12 C py 319 0.522313 27 C py + 36 -0.454696 4 C s 220 -0.454696 19 C s + 159 0.392865 14 H py 343 -0.392865 29 H py + 130 -0.389362 12 C s 314 -0.389362 27 C s + + Vector 337 Occ=0.000000D+00 E= 2.286693D+00 Symmetry=a + MO Center= -4.4D-11, 1.5D-11, 1.1D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.058663 5 C s 234 2.058663 20 C s + 64 -1.837309 6 C s 248 -1.837309 21 C s + 3 -1.064674 1 O s 187 -1.064674 16 O s + 55 0.871742 5 C py 239 -0.871742 20 C py + 54 -0.683988 5 C px 238 0.683988 20 C px + + Vector 338 Occ=0.000000D+00 E= 2.287281D+00 Symmetry=b + MO Center= 4.1D-11, -1.1D-11, -1.8D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.505113 5 C s 234 -1.505113 20 C s + 64 -1.472715 6 C s 248 1.472715 21 C s + 130 -1.425798 12 C s 314 1.425798 27 C s + 144 1.273558 13 C s 328 -1.273558 28 C s + 135 -0.969789 12 C py 319 -0.969789 27 C py + + Vector 339 Occ=0.000000D+00 E= 2.303505D+00 Symmetry=b + MO Center= 4.5D-12, 2.0D-13, -1.8D-02, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 1.507430 5 C s 130 1.504589 12 C s + 234 -1.507430 20 C s 314 -1.504589 27 C s + 144 -1.466331 13 C s 328 1.466331 28 C s + 64 -1.399769 6 C s 248 1.399769 21 C s + 135 0.830574 12 C py 319 0.830574 27 C py + + Vector 340 Occ=0.000000D+00 E= 2.309206D+00 Symmetry=a + MO Center= -2.2D-12, -5.8D-12, -7.0D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 2.299950 12 C s 314 2.299950 27 C s + 144 -2.250081 13 C s 328 -2.250081 28 C s + 135 1.345303 12 C py 319 -1.345303 27 C py + 83 -1.011313 8 O s 267 -1.011313 23 O s + 50 -0.793037 5 C s 234 -0.793037 20 C s + + Vector 341 Occ=0.000000D+00 E= 2.349967D+00 Symmetry=b + MO Center= -9.6D-12, 1.1D-11, 4.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.816175 4 C s 220 -0.816175 19 C s + 116 -0.782980 11 C s 300 0.782980 26 C s + 50 0.706084 5 C s 234 -0.706084 20 C s + 120 -0.607286 11 C px 304 -0.607286 26 C px + 40 -0.593682 4 C px 224 -0.593682 19 C px + + Vector 342 Occ=0.000000D+00 E= 2.353564D+00 Symmetry=a + MO Center= 9.6D-12, -1.1D-11, 4.7D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.739410 4 C s 220 0.739410 19 C s + 50 0.681917 5 C s 234 0.681917 20 C s + 116 -0.610543 11 C s 300 -0.610543 26 C s + 120 -0.592215 11 C px 304 0.592215 26 C px + 40 -0.563199 4 C px 224 0.563199 19 C px + + Vector 343 Occ=0.000000D+00 E= 2.384409D+00 Symmetry=a + MO Center= 5.9D-12, 2.0D-11, -6.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.952331 12 C s 148 -0.954761 13 C px + 314 0.952331 27 C s 332 0.954761 28 C px + 144 -0.828139 13 C s 328 -0.828139 28 C s + 150 -0.562686 13 C pz 334 -0.562686 28 C pz + 97 0.462666 9 O s 281 0.462666 24 O s + + Vector 344 Occ=0.000000D+00 E= 2.386915D+00 Symmetry=b + MO Center= -5.9D-12, -2.0D-11, -4.3D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -0.952173 6 C s 248 0.952173 21 C s + 50 0.913857 5 C s 234 -0.913857 20 C s + 148 -0.907841 13 C px 332 -0.907841 28 C px + 130 0.803288 12 C s 314 -0.803288 27 C s + 144 -0.692161 13 C s 328 0.692161 28 C s + + Vector 345 Occ=0.000000D+00 E= 2.457253D+00 Symmetry=b + MO Center= -1.1D-11, 4.1D-11, 8.3D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.709301 4 C s 220 -1.709301 19 C s + 116 -1.677338 11 C s 300 1.677338 26 C s + 144 -1.129014 13 C s 328 1.129014 28 C s + 40 -0.933931 4 C px 224 -0.933931 19 C px + 64 0.860825 6 C s 248 -0.860825 21 C s + + Vector 346 Occ=0.000000D+00 E= 2.461300D+00 Symmetry=a + MO Center= 1.1D-11, -4.1D-11, 7.9D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.787863 11 C s 300 -1.787863 26 C s + 36 1.707414 4 C s 220 1.707414 19 C s + 64 1.160716 6 C s 248 1.160716 21 C s + 144 -0.936321 13 C s 328 -0.936321 28 C s + 40 -0.910282 4 C px 224 0.910282 19 C px + + Vector 347 Occ=0.000000D+00 E= 2.504036D+00 Symmetry=b + MO Center= 9.0D-12, 9.8D-12, -1.4D+00, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.132323 13 C s 328 -1.132323 28 C s + 130 -0.811540 12 C s 314 0.811540 27 C s + 97 -0.609404 9 O s 281 0.609404 24 O s + 64 0.552064 6 C s 248 -0.552064 21 C s + 96 0.464032 9 O s 280 -0.464032 24 O s + + Vector 348 Occ=0.000000D+00 E= 2.511091D+00 Symmetry=a + MO Center= -9.1D-12, -7.9D-12, -1.4D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.646552 13 C s 328 0.646552 28 C s + 130 -0.541724 12 C s 314 -0.541724 27 C s + 97 -0.455666 9 O s 281 -0.455666 24 O s + 96 0.430914 9 O s 280 0.430914 24 O s + 151 -0.333786 13 C d -2 335 -0.333786 28 C d -2 + + Vector 349 Occ=0.000000D+00 E= 2.518067D+00 Symmetry=b + MO Center= -1.2D-11, -9.3D-13, 1.3D+00, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.298601 6 C s 248 -1.298601 21 C s + 50 -1.043014 5 C s 234 1.043014 20 C s + 17 -0.686363 2 O s 201 0.686363 17 O s + 16 0.478306 2 O s 200 -0.478306 17 O s + 71 0.370661 6 C d -2 255 -0.370661 21 C d -2 + + Vector 350 Occ=0.000000D+00 E= 2.524685D+00 Symmetry=a + MO Center= 1.2D-11, -1.1D-12, 1.4D+00, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 1.081297 6 C s 248 1.081297 21 C s + 50 -0.915844 5 C s 234 -0.915844 20 C s + 17 -0.653083 2 O s 201 -0.653083 17 O s + 16 0.494608 2 O s 200 0.494608 17 O s + 71 0.381297 6 C d -2 255 0.381297 21 C d -2 + + Vector 351 Occ=0.000000D+00 E= 2.564666D+00 Symmetry=b + MO Center= -1.1D-11, 1.9D-11, 1.1D+00, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.841717 4 C s 220 -0.841717 19 C s + 116 -0.790995 11 C s 300 0.790995 26 C s + 3 -0.546715 1 O s 187 0.546715 16 O s + 49 0.515282 5 C s 233 -0.515282 20 C s + 354 0.456638 31 H pz 384 -0.456638 37 H pz + + Vector 352 Occ=0.000000D+00 E= 2.566061D+00 Symmetry=a + MO Center= -8.4D-12, 3.7D-11, 1.6D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.733557 4 C s 220 1.733557 19 C s + 116 -1.714476 11 C s 300 -1.714476 26 C s + 40 -0.593840 4 C px 224 0.593840 19 C px + 120 -0.587548 11 C px 304 0.587548 26 C px + 46 -0.542589 4 C d 1 230 0.542589 19 C d 1 + + Vector 353 Occ=0.000000D+00 E= 2.569561D+00 Symmetry=b + MO Center= 1.0D-11, -5.1D-11, 2.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -1.582213 11 C s 300 1.582213 26 C s + 36 1.558925 4 C s 220 -1.558925 19 C s + 40 -0.541222 4 C px 224 -0.541222 19 C px + 120 -0.531214 11 C px 304 -0.531214 26 C px + 46 -0.477533 4 C d 1 230 -0.477533 19 C d 1 + + Vector 354 Occ=0.000000D+00 E= 2.572462D+00 Symmetry=a + MO Center= 7.0D-12, -4.9D-12, 1.3D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.609527 5 C s 234 0.609527 20 C s + 347 0.543737 30 H px 377 -0.543737 36 H px + 49 0.534284 5 C s 233 0.534284 20 C s + 3 -0.488973 1 O s 187 -0.488973 16 O s + 345 -0.447767 30 H s 375 -0.447767 36 H s + + Vector 355 Occ=0.000000D+00 E= 2.576913D+00 Symmetry=b + MO Center= 6.7D-12, 1.3D-11, -9.9D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.671015 12 C s 314 -0.671015 27 C s + 83 -0.595185 8 O s 267 0.595185 23 O s + 129 0.510704 12 C s 313 -0.510704 27 C s + 360 -0.415611 33 H s 390 0.415611 39 H s + 140 0.406621 12 C d 1 324 0.406621 27 C d 1 + + Vector 356 Occ=0.000000D+00 E= 2.584684D+00 Symmetry=a + MO Center= -5.1D-12, -1.2D-11, -1.1D+00, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.820303 12 C s 314 0.820303 27 C s + 83 -0.562223 8 O s 267 -0.562223 23 O s + 129 0.510975 12 C s 313 0.510975 27 C s + 360 -0.453461 33 H s 390 -0.453461 39 H s + 140 0.428730 12 C d 1 324 -0.428730 27 C d 1 + + Vector 357 Occ=0.000000D+00 E= 2.594701D+00 Symmetry=b + MO Center= -1.3D-13, -5.4D-13, 8.1D-02, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.490383 4 C s 220 -0.490383 19 C s + 116 -0.458055 11 C s 300 0.458055 26 C s + 183 -0.342494 15 Ca d 1 64 -0.330025 6 C s + 248 0.330025 21 C s 144 -0.309178 13 C s + 328 0.309178 28 C s 25 0.298584 2 O d -1 + + Vector 358 Occ=0.000000D+00 E= 2.605344D+00 Symmetry=a + MO Center= -1.2D-13, 1.6D-12, -1.5D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.405466 12 C s 314 0.405466 27 C s + 144 -0.373586 13 C s 328 -0.373586 28 C s + 50 -0.357564 5 C s 234 -0.357564 20 C s + 64 0.343039 6 C s 248 0.343039 21 C s + 106 0.334466 9 O d 0 290 0.334466 24 O d 0 + + Vector 359 Occ=0.000000D+00 E= 2.627041D+00 Symmetry=b + MO Center= 5.7D-13, -1.1D-12, -2.7D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 172 -0.541204 15 Ca px 50 0.493865 5 C s + 234 -0.493865 20 C s 130 -0.331259 12 C s + 314 0.331259 27 C s 144 0.312091 13 C s + 328 -0.312091 28 C s 106 -0.300976 9 O d 0 + 290 0.300976 24 O d 0 55 0.263638 5 C py + + Vector 360 Occ=0.000000D+00 E= 2.636083D+00 Symmetry=a + MO Center= -3.9D-13, -4.9D-13, -5.9D-02, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.321709 9 O d 0 290 0.321709 24 O d 0 + 164 -0.302157 15 Ca s 25 0.300306 2 O d -1 + 209 -0.300306 17 O d -1 180 -0.291349 15 Ca d -2 + 350 0.259674 31 H s 380 0.259674 37 H s + 354 -0.250710 31 H pz 384 -0.250710 37 H pz + + Vector 361 Occ=0.000000D+00 E= 2.654179D+00 Symmetry=a + MO Center= 6.4D-13, 8.0D-13, 2.1D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.513298 5 C s 234 0.513298 20 C s + 359 0.357503 32 H pz 389 0.357503 38 H pz + 130 0.324083 12 C s 314 0.324083 27 C s + 107 0.317270 9 O d 1 291 -0.317270 24 O d 1 + 374 -0.282411 35 H pz 404 -0.282411 41 H pz + + Vector 362 Occ=0.000000D+00 E= 2.662595D+00 Symmetry=b + MO Center= 2.6D-12, 3.3D-12, -9.5D-01, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 -0.538240 11 C s 300 0.538240 26 C s + 36 0.527358 4 C s 220 -0.527358 19 C s + 107 0.455662 9 O d 1 291 0.455662 24 O d 1 + 130 0.387700 12 C s 314 -0.387700 27 C s + 135 0.359034 12 C py 150 -0.357445 13 C pz + + Vector 363 Occ=0.000000D+00 E= 2.668120D+00 Symmetry=a + MO Center= -6.2D-12, -4.7D-12, -4.0D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.695864 11 C s 300 0.695864 26 C s + 36 -0.606545 4 C s 220 -0.606545 19 C s + 107 -0.417021 9 O d 1 291 0.417021 24 O d 1 + 55 0.357970 5 C py 239 -0.357970 20 C py + 40 0.355908 4 C px 224 -0.355908 19 C px + + Vector 364 Occ=0.000000D+00 E= 2.672470D+00 Symmetry=b + MO Center= 3.0D-12, 6.6D-13, 7.3D-01, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.508994 5 C s 234 -0.508994 20 C s + 130 0.429809 12 C s 314 -0.429809 27 C s + 70 0.388766 6 C pz 254 -0.388766 21 C pz + 183 -0.381452 15 Ca d 1 359 0.359832 32 H pz + 389 -0.359832 38 H pz 356 -0.329271 32 H s + + Vector 365 Occ=0.000000D+00 E= 2.686606D+00 Symmetry=a + MO Center= -3.4D-12, 5.9D-12, 2.4D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 0.336744 12 C s 314 0.336744 27 C s + 64 -0.314968 6 C s 248 -0.314968 21 C s + 184 0.300017 15 Ca d 2 11 0.292608 1 O d -1 + 195 -0.292608 16 O d -1 91 0.279949 8 O d -1 + 275 -0.279949 23 O d -1 10 -0.263468 1 O d -2 + + Vector 366 Occ=0.000000D+00 E= 2.703399D+00 Symmetry=b + MO Center= 3.4D-12, -6.1D-12, 3.0D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.729809 6 C s 248 -0.729809 21 C s + 172 -0.530099 15 Ca px 50 -0.386423 5 C s + 234 0.386423 20 C s 173 -0.360982 15 Ca py + 68 -0.346783 6 C px 252 -0.346783 21 C px + 11 -0.303844 1 O d -1 130 -0.303693 12 C s + + Vector 367 Occ=0.000000D+00 E= 2.741128D+00 Symmetry=b + MO Center= -5.2D-12, 3.6D-11, -1.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.336088 12 C d -1 322 0.336088 27 C d -1 + 91 0.308440 8 O d -1 275 0.308440 23 O d -1 + 365 -0.287345 34 H s 395 0.287345 40 H s + 350 -0.246912 31 H s 380 0.246912 37 H s + 136 -0.244036 12 C pz 320 0.244036 27 C pz + + Vector 368 Occ=0.000000D+00 E= 2.744894D+00 Symmetry=a + MO Center= 5.2D-12, -3.6D-11, -2.2D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.372595 12 C d -1 322 -0.372595 27 C d -1 + 365 -0.323449 34 H s 395 -0.323449 40 H s + 64 0.314649 6 C s 248 0.314649 21 C s + 136 -0.272886 12 C pz 320 -0.272886 27 C pz + 91 0.259052 8 O d -1 275 -0.259052 23 O d -1 + + Vector 369 Occ=0.000000D+00 E= 2.775419D+00 Symmetry=a + MO Center= 4.1D-11, 8.1D-11, -7.9D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.354251 12 C pz 320 0.354251 27 C pz + 94 -0.310547 8 O d 2 278 -0.310547 23 O d 2 + 144 -0.281100 13 C s 328 -0.281100 28 C s + 153 0.262790 13 C d 0 337 0.262790 28 C d 0 + 134 -0.258053 12 C px 318 0.258053 27 C px + + Vector 370 Occ=0.000000D+00 E= 2.776643D+00 Symmetry=b + MO Center= -4.2D-11, -7.7D-11, -1.2D+00, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 136 0.449907 12 C pz 320 -0.449907 27 C pz + 138 -0.334341 12 C d -1 322 -0.334341 27 C d -1 + 134 -0.321174 12 C px 318 -0.321174 27 C px + 365 0.320603 34 H s 395 -0.320603 40 H s + 153 0.307481 13 C d 0 337 -0.307481 28 C d 0 + + Vector 371 Occ=0.000000D+00 E= 2.791198D+00 Symmetry=b + MO Center= -2.5D-11, 9.5D-12, 1.2D+00, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.487347 5 C pz 240 -0.487347 20 C pz + 58 -0.373445 5 C d -1 242 -0.373445 20 C d -1 + 12 -0.359039 1 O d 0 196 0.359039 16 O d 0 + 350 -0.340562 31 H s 380 0.340562 37 H s + 116 0.318726 11 C s 300 -0.318726 26 C s + + Vector 372 Occ=0.000000D+00 E= 2.794775D+00 Symmetry=a + MO Center= 2.6D-11, -1.3D-11, 9.7D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.518798 5 C pz 240 0.518798 20 C pz + 58 -0.401111 5 C d -1 242 0.401111 20 C d -1 + 116 0.395950 11 C s 300 0.395950 26 C s + 12 -0.371731 1 O d 0 196 -0.371731 16 O d 0 + 350 -0.369213 31 H s 380 -0.369213 37 H s + + Vector 373 Occ=0.000000D+00 E= 2.815913D+00 Symmetry=a + MO Center= -2.2D-11, 3.6D-11, 2.1D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.324213 1 O s 92 -0.322752 8 O d 0 + 187 0.324213 16 O s 276 -0.322752 23 O d 0 + 136 -0.282430 12 C pz 320 -0.282430 27 C pz + 58 -0.271973 5 C d -1 242 0.271973 20 C d -1 + 12 -0.268617 1 O d 0 196 -0.268617 16 O d 0 + + Vector 374 Occ=0.000000D+00 E= 2.818456D+00 Symmetry=b + MO Center= 2.3D-11, -3.5D-11, 5.9D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.435857 1 O s 187 -0.435857 16 O s + 64 0.330202 6 C s 248 -0.330202 21 C s + 355 -0.327646 32 H s 385 0.327646 38 H s + 359 0.303272 32 H pz 389 -0.303272 38 H pz + 92 -0.290768 8 O d 0 276 0.290768 23 O d 0 + + Vector 375 Occ=0.000000D+00 E= 2.832465D+00 Symmetry=b + MO Center= 5.8D-13, 4.4D-12, -8.2D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 154 0.515545 13 C d 1 338 0.515545 28 C d 1 + 370 -0.509174 35 H s 400 0.509174 41 H s + 374 -0.471102 35 H pz 404 0.471102 41 H pz + 144 0.405988 13 C s 328 -0.405988 28 C s + 148 0.335019 13 C px 332 0.335019 28 C px + + Vector 376 Occ=0.000000D+00 E= 2.842675D+00 Symmetry=a + MO Center= -1.3D-12, -5.4D-12, -1.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 154 0.476281 13 C d 1 338 -0.476281 28 C d 1 + 370 -0.454038 35 H s 400 -0.454038 41 H s + 355 0.436569 32 H s 385 0.436569 38 H s + 374 -0.434281 35 H pz 404 -0.434281 41 H pz + 359 -0.400048 32 H pz 389 -0.400048 38 H pz + + Vector 377 Occ=0.000000D+00 E= 2.852711D+00 Symmetry=a + MO Center= -3.4D-12, 5.9D-12, -8.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 184 0.416380 15 Ca d 2 154 0.378205 13 C d 1 + 338 -0.378205 28 C d 1 370 -0.362398 35 H s + 400 -0.362398 41 H s 355 -0.344871 32 H s + 385 -0.344871 38 H s 374 -0.336636 35 H pz + 404 -0.336636 41 H pz 345 0.303695 30 H s + + Vector 378 Occ=0.000000D+00 E= 2.862324D+00 Symmetry=b + MO Center= 2.9D-12, -5.3D-12, 3.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.367771 5 C d 2 245 -0.367771 20 C d 2 + 355 0.368924 32 H s 385 -0.368924 38 H s + 359 -0.348042 32 H pz 389 0.348042 38 H pz + 345 -0.324944 30 H s 375 0.324944 36 H s + 74 -0.314690 6 C d 1 258 -0.314690 21 C d 1 + + Vector 379 Occ=0.000000D+00 E= 2.876540D+00 Symmetry=a + MO Center= -3.3D-11, 1.1D-10, 7.3D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 -0.372744 12 C d -1 322 0.372744 27 C d -1 + 59 0.350298 5 C d 0 243 0.350298 20 C d 0 + 360 -0.285505 33 H s 390 -0.285505 39 H s + 350 -0.278141 31 H s 380 -0.278141 37 H s + 365 0.269501 34 H s 395 0.269501 40 H s + + Vector 380 Occ=0.000000D+00 E= 2.877689D+00 Symmetry=b + MO Center= 3.3D-11, -1.1D-10, 7.6D-02, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 0.347710 5 C d 0 243 -0.347710 20 C d 0 + 138 -0.340132 12 C d -1 322 -0.340132 27 C d -1 + 360 -0.304939 33 H s 390 0.304939 39 H s + 350 -0.256521 31 H s 380 0.256521 37 H s + 137 0.247740 12 C d -2 321 -0.247740 27 C d -2 + + Vector 381 Occ=0.000000D+00 E= 2.902331D+00 Symmetry=b + MO Center= -2.1D-10, 9.0D-10, -7.8D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.358844 12 C d -1 322 0.358844 27 C d -1 + 59 0.271704 5 C d 0 243 -0.271704 20 C d 0 + 365 -0.269338 34 H s 395 0.269338 40 H s + 136 -0.263454 12 C pz 320 0.263454 27 C pz + 11 0.259892 1 O d -1 195 0.259892 16 O d -1 + + Vector 382 Occ=0.000000D+00 E= 2.902502D+00 Symmetry=a + MO Center= 2.1D-10, -9.0D-10, -2.2D-02, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 138 0.341770 12 C d -1 322 -0.341770 27 C d -1 + 11 0.282607 1 O d -1 195 -0.282607 16 O d -1 + 59 0.269205 5 C d 0 243 0.269205 20 C d 0 + 360 0.256446 33 H s 390 0.256446 39 H s + 350 -0.254052 31 H s 365 -0.254263 34 H s + + Vector 383 Occ=0.000000D+00 E= 2.986999D+00 Symmetry=b + MO Center= -6.7D-11, 3.1D-10, -4.3D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 -0.722389 8 O s 267 0.722389 23 O s + 3 0.677387 1 O s 187 -0.677387 16 O s + 50 -0.392631 5 C s 234 0.392631 20 C s + 130 0.380082 12 C s 314 -0.380082 27 C s + 172 0.375330 15 Ca px 7 0.347342 1 O px + + Vector 384 Occ=0.000000D+00 E= 2.987481D+00 Symmetry=a + MO Center= 6.7D-11, -3.1D-10, -8.0D-02, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.708330 1 O s 83 -0.709704 8 O s + 187 0.708330 16 O s 267 -0.709704 23 O s + 130 0.554612 12 C s 314 0.554612 27 C s + 50 -0.431712 5 C s 234 -0.431712 20 C s + 88 0.397096 8 O py 272 -0.397096 23 O py + + Vector 385 Occ=0.000000D+00 E= 3.059786D+00 Symmetry=b + MO Center= 1.8D-10, 8.9D-11, -1.1D+00, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.829977 13 C s 328 -0.829977 28 C s + 105 -0.493751 9 O d -1 289 -0.493751 24 O d -1 + 130 -0.470209 12 C s 314 0.470209 27 C s + 64 -0.407635 6 C s 248 0.407635 21 C s + 148 0.389630 13 C px 332 0.389630 28 C px + + Vector 386 Occ=0.000000D+00 E= 3.060139D+00 Symmetry=a + MO Center= -1.8D-10, -8.7D-11, -1.2D+00, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.884593 13 C s 328 0.884593 28 C s + 130 -0.562432 12 C s 314 -0.562432 27 C s + 105 -0.492459 9 O d -1 289 0.492459 24 O d -1 + 148 0.419226 13 C px 332 -0.419226 28 C px + 64 0.366578 6 C s 248 0.366578 21 C s + + Vector 387 Occ=0.000000D+00 E= 3.066207D+00 Symmetry=b + MO Center= -3.2D-11, -1.3D-11, 8.6D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.810821 6 C s 248 -0.810821 21 C s + 50 -0.538791 5 C s 234 0.538791 20 C s + 144 0.441167 13 C s 328 -0.441167 28 C s + 3 0.370808 1 O s 187 -0.370808 16 O s + 27 0.344675 2 O d 1 211 0.344675 17 O d 1 + + Vector 388 Occ=0.000000D+00 E= 3.067894D+00 Symmetry=a + MO Center= 3.3D-11, 1.1D-11, 9.1D-01, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.798054 6 C s 248 0.798054 21 C s + 50 -0.468883 5 C s 234 -0.468883 20 C s + 144 -0.396394 13 C s 328 -0.396394 28 C s + 27 0.363251 2 O d 1 211 -0.363251 17 O d 1 + 26 -0.338093 2 O d 0 210 -0.338093 17 O d 0 + + Vector 389 Occ=0.000000D+00 E= 3.149633D+00 Symmetry=b + MO Center= -5.6D-11, 3.8D-10, -2.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.845597 8 O s 267 -0.845597 23 O s + 3 0.679045 1 O s 187 -0.679045 16 O s + 144 -0.486392 13 C s 328 0.486392 28 C s + 93 -0.450551 8 O d 1 277 -0.450551 23 O d 1 + 64 -0.394636 6 C s 248 0.394636 21 C s + + Vector 390 Occ=0.000000D+00 E= 3.150041D+00 Symmetry=a + MO Center= 5.6D-11, -3.8D-10, -1.8D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.852579 8 O s 267 0.852579 23 O s + 3 0.708794 1 O s 187 0.708794 16 O s + 93 -0.448720 8 O d 1 277 0.448720 23 O d 1 + 88 -0.341662 8 O py 272 0.341662 23 O py + 144 -0.339211 13 C s 328 -0.339211 28 C s + + Vector 391 Occ=0.000000D+00 E= 3.183612D+00 Symmetry=a + MO Center= -2.0D-11, 3.8D-11, 1.2D-01, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 -0.612621 6 C s 248 -0.612621 21 C s + 3 0.599239 1 O s 187 0.599239 16 O s + 83 -0.486335 8 O s 267 -0.486335 23 O s + 50 0.461764 5 C s 234 0.461764 20 C s + 144 0.452227 13 C s 328 0.452227 28 C s + + Vector 392 Occ=0.000000D+00 E= 3.185572D+00 Symmetry=b + MO Center= 2.0D-11, -3.8D-11, 2.2D-01, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.636861 1 O s 187 -0.636861 16 O s + 64 -0.630435 6 C s 248 0.630435 21 C s + 144 0.461568 13 C s 328 -0.461568 28 C s + 50 0.434643 5 C s 234 -0.434643 20 C s + 83 -0.387995 8 O s 267 0.387995 23 O s + + Vector 393 Occ=0.000000D+00 E= 3.244103D+00 Symmetry=a + MO Center= -9.5D-13, 1.2D-11, -1.9D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.353897 5 C s 234 0.353897 20 C s + 155 -0.314863 13 C d 2 339 -0.314863 28 C d 2 + 108 -0.293890 9 O d 2 130 0.295093 12 C s + 292 -0.293890 24 O d 2 314 0.295093 27 C s + 83 -0.282688 8 O s 267 -0.282688 23 O s + + Vector 394 Occ=0.000000D+00 E= 3.247770D+00 Symmetry=b + MO Center= 1.0D-12, -1.2D-11, -1.9D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.326846 5 C s 234 -0.326846 20 C s + 155 -0.313131 13 C d 2 339 0.313131 28 C d 2 + 28 -0.271882 2 O d 2 212 0.271882 17 O d 2 + 108 -0.269160 9 O d 2 292 0.269160 24 O d 2 + 130 0.257450 12 C s 314 -0.257450 27 C s + + Vector 395 Occ=0.000000D+00 E= 3.289818D+00 Symmetry=a + MO Center= -2.9D-10, 7.6D-10, 1.2D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.447333 1 O d 2 198 0.447333 16 O d 2 + 8 0.439400 1 O py 192 -0.439400 16 O py + 87 -0.427410 8 O px 271 0.427410 23 O px + 144 -0.354206 13 C s 328 -0.354206 28 C s + 90 0.346991 8 O d -2 274 0.346991 23 O d -2 + + Vector 396 Occ=0.000000D+00 E= 3.290029D+00 Symmetry=b + MO Center= 2.9D-10, -7.6D-10, 1.4D-01, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.446997 1 O d 2 198 -0.446997 16 O d 2 + 8 0.443771 1 O py 192 0.443771 16 O py + 87 -0.401885 8 O px 271 -0.401885 23 O px + 64 -0.341344 6 C s 90 0.343043 8 O d -2 + 248 0.341344 21 C s 274 -0.343043 23 O d -2 + + Vector 397 Occ=0.000000D+00 E= 3.298657D+00 Symmetry=b + MO Center= -9.8D-12, 2.5D-11, 9.7D-02, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.295990 1 O s 187 -0.295990 16 O s + 83 -0.289665 8 O s 267 0.289665 23 O s + 127 -0.269267 11 C d 2 311 0.269267 26 C d 2 + 10 0.266941 1 O d -2 194 -0.266941 16 O d -2 + 108 -0.227908 9 O d 2 120 -0.227872 11 C px + + Vector 398 Occ=0.000000D+00 E= 3.302886D+00 Symmetry=a + MO Center= 9.6D-12, -2.5D-11, 1.2D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.310733 1 O s 187 0.310733 16 O s + 10 0.265167 1 O d -2 127 -0.265560 11 C d 2 + 194 0.265167 16 O d -2 311 -0.265560 26 C d 2 + 83 -0.237867 8 O s 267 -0.237867 23 O s + 155 -0.228629 13 C d 2 339 -0.228629 28 C d 2 + + Vector 399 Occ=0.000000D+00 E= 3.441630D+00 Symmetry=a + MO Center= -5.5D-11, 2.1D-10, -2.3D-02, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.726636 4 C py 225 -0.726636 19 C py + 8 0.613319 1 O py 192 -0.613319 16 O py + 121 -0.569918 11 C py 305 0.569918 26 C py + 87 0.508945 8 O px 271 -0.508945 23 O px + 144 0.492363 13 C s 328 0.492363 28 C s + + Vector 400 Occ=0.000000D+00 E= 3.442438D+00 Symmetry=b + MO Center= 5.5D-11, -2.1D-10, -1.7D-02, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.720973 4 C py 225 0.720973 19 C py + 8 0.598317 1 O py 192 0.598317 16 O py + 121 -0.581060 11 C py 305 -0.581060 26 C py + 87 0.502113 8 O px 271 0.502113 23 O px + 83 0.431629 8 O s 267 -0.431629 23 O s + + Vector 401 Occ=0.000000D+00 E= 3.553020D+00 Symmetry=a + MO Center= 4.9D-12, 2.1D-12, -7.0D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.327014 9 O s 281 1.327014 24 O s + 144 -0.928315 13 C s 328 -0.928315 28 C s + 17 0.904719 2 O s 201 0.904719 17 O s + 102 -0.785865 9 O py 286 0.785865 24 O py + 64 -0.607224 6 C s 248 -0.607224 21 C s + + Vector 402 Occ=0.000000D+00 E= 3.564781D+00 Symmetry=b + MO Center= -4.3D-12, -1.5D-12, -1.4D+00, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 1.592675 9 O s 281 -1.592675 24 O s + 144 -1.278087 13 C s 328 1.278087 28 C s + 102 -0.965171 9 O py 286 -0.965171 24 O py + 130 0.701531 12 C s 314 -0.701531 27 C s + 143 -0.632965 13 C s 327 0.632965 28 C s + + Vector 403 Occ=0.000000D+00 E= 3.581842D+00 Symmetry=b + MO Center= -2.1D-11, -7.1D-12, 1.2D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.682439 2 O s 201 -1.682439 17 O s + 64 -1.525187 6 C s 248 1.525187 21 C s + 21 0.939814 2 O px 205 0.939814 17 O px + 68 0.811639 6 C px 252 0.811639 21 C px + 50 0.783727 5 C s 234 -0.783727 20 C s + + Vector 404 Occ=0.000000D+00 E= 3.584695D+00 Symmetry=a + MO Center= 2.1D-11, 6.3D-12, 4.4D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.432857 2 O s 201 1.432857 17 O s + 64 -1.101427 6 C s 248 -1.101427 21 C s + 97 -1.006279 9 O s 281 -1.006279 24 O s + 144 0.779018 13 C s 328 0.779018 28 C s + 21 0.766618 2 O px 205 -0.766618 17 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.01402945 + + moments of inertia (a.u.) + ------------------ + 6525.577892601666 0.000000002407 -0.000000000000 + 0.000000002407 5356.946566380955 0.000000000000 + -0.000000000000 0.000000000000 7595.689783189078 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -88.000000 -88.000000 176.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.573872 0.286936 0.286936 0.000000 + + 2 2 0 0 -98.220362 -959.172947 -959.172947 1820.125532 + 2 1 1 0 -3.302761 -9.132800 -9.132800 14.962839 + 2 1 0 1 -0.000000 -0.000000 -0.000000 -0.000000 + 2 0 2 0 -81.431456 -1265.389027 -1265.389027 2449.346598 + 2 0 1 1 0.000000 0.000000 0.000000 -0.000000 + 2 0 0 2 -99.024247 -667.571186 -667.571186 1236.118126 + + + Task times cpu: 916.7s wall: 964.3s + + + 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 27 67 + current total bytes 0 0 + maximum total bytes 22416568 71258968 + maximum total K-bytes 22417 71259 + maximum total M-bytes 23 72 + + + 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: 916.8s wall: 964.4s diff --git a/src/nwdft/xc/xc_vdw_util.F b/src/nwdft/xc/xc_vdw_util.F index 7c6443e03d..29f76bc1d4 100644 --- a/src/nwdft/xc/xc_vdw_util.F +++ b/src/nwdft/xc/xc_vdw_util.F @@ -42,6 +42,7 @@ C> double precision cnj !< [Input] \f$\mathrm{CN}^B(R)\f$ double precision top,bottom,dist,c6_ref double precision cna,cnb + double precision c6_mem,dist_save integer i,j double precision eps parameter (eps=1d-90) @@ -49,6 +50,8 @@ c c6cn=0.0d0 top=0.0d0 bottom=0.0d0 + c6_mem=-1.d+99 + dist_save=1.0d99 do i=1,maxcn(iat) do j=1,maxcn(jat) c6_ref=c6ab(iat,jat,i,j,1) @@ -56,6 +59,10 @@ c cna=c6ab(iat,jat,i,j,2) cnb=c6ab(iat,jat,i,j,3) dist=(cna-cni)**2+(cnb-cnj)**2 + if (dist.lt.dist_save) then + dist_save=dist + c6_mem=c6_ref + endif top=top+dexp(k3*dist)*c6_ref bottom=bottom+dexp(k3*dist) endif @@ -65,8 +72,7 @@ c if (bottom.gt.eps) then c6cn=top/bottom else - c6cn=0.0d0 - call errquit(' c6cn returning zero ',0,0) + c6cn=c6_mem endif return end diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 028056a84c..33cdf30866 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -162,6 +162,7 @@ fi cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tddftgrad_h2o_cis_lda cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs au2-sarc-zora-mp cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs x2c-h2se + cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dftd3_c6cn if [[ ! -z "$USE_LIBXC" ]] || [[ ! -z "$LIBXC_INCLUDE" ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+ cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_scanl