From d72ab3b88e112f563db2d7f4c1ae821cf2192bc0 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Wed, 20 Sep 2017 17:32:39 +0000 Subject: [PATCH] fixed inconsistency --- QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw | 2 +- QA/tests/cs-ano-uncontr/cs-ano-uncontr.out | 5136 ++++++++++---------- 2 files changed, 2570 insertions(+), 2568 deletions(-) diff --git a/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw index b3a0057dc2..e59f0cd726 100644 --- a/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw +++ b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.nw @@ -177,7 +177,7 @@ dft end relativistic - zora off + zora on zora:cutoff 1d-30 modelpotential 1 end diff --git a/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out index f7c7fa81f1..f973434a51 100644 --- a/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out +++ b/QA/tests/cs-ano-uncontr/cs-ano-uncontr.out @@ -182,7 +182,7 @@ dft end relativistic - zora off + zora on zora:cutoff 1d-30 modelpotential 1 end @@ -195,7 +195,7 @@ task dft - Northwest Computational Chemistry Package (NWChem) 6.6 + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ @@ -203,7 +203,7 @@ task dft Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2015 + Copyright (c) 1994-2017 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -230,13 +230,13 @@ task dft hostname = kohn program = ../../../bin/LINUX64/nwchem - date = Mon Oct 24 15:20:42 2016 + date = Wed Sep 20 10:29:34 2017 - compiled = Mon_Oct_24_15:16:02_2016 - source = /home/niri/nwchem/nwchem-trunk - nwchem branch = Development - nwchem revision = 28547 - ga revision = 10719 + compiled = Wed_Sep_20_10:10:43_2017 + source = /home/niri/nwchem/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29444 + ga revision = N/A input = cs-ano-uncontr.nw prefix = cs-ano-uncontr. data base = ./cs-ano-uncontr.db @@ -249,8 +249,8 @@ task dft Memory information ------------------ - heap = 32768000 doubles = 250.0 Mbytes - stack = 32767997 doubles = 250.0 Mbytes + heap = 32767996 doubles = 250.0 Mbytes + stack = 32768001 doubles = 250.0 Mbytes global = 65536000 doubles = 500.0 Mbytes (distinct from heap & stack) total = 131071997 doubles = 1000.0 Mbytes verify = yes @@ -307,7 +307,7 @@ task dft Cs 0.00000000 0.00000000 0.00000000 library name resolved from: environment - library file name is: + library file name is: Basis "ao basis" -> "" (spherical) ----- @@ -474,14 +474,6 @@ task dft xc_inp: hfexch multiplicative factor not found. - Using Relativistic Model Potential Approach - C. van Wullen, J. Chem. Phys. 109, 392 (1998) - C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) - - Reading model potential file: - /home/niri/nwchem/nwchem-trunk/src/basis/libraries/rel-modelpotentials/modbas.4c - - NWChem DFT Module ----------------- @@ -495,6 +487,14 @@ task dft Cs user specified 74 218 31s22p15d4f2g + + Using Relativistic ZORA Model Potential Approach + C. van Wullen, J. Chem. Phys. 109, 392 (1998) + C. van Wullen, C. Michauk, J. Chem. Phys. 123, 204113 (2005) + + Reading Model Potential File: + /home/niri/nwchem/nwchem-6.8/src/basis/libraries/rel-modelpotentials/modbas.4c + Caching 1-el integrals IANGQUAD = 0 IANGQUAD must be in the range: 1- 29 ; resetting. @@ -566,7 +566,7 @@ task dft Grid_pts file = ./cs-ano-uncontr.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 1096418 + Max. records in memory = 24 Max. recs in file = 766119 Grid integrated density: 55.000000000000 Requested integration accuracy: 0.10E-19 @@ -585,57 +585,55 @@ task dft Total energy = -7553.894963 1-e energy = -10356.411595 2-e energy = 2802.516633 - HOMO = -0.053378 - LUMO = 0.004560 + HOMO = -0.053377 + LUMO = 0.004561 - Time after variat. SCF: 10.0 - Time prior to 1st pass: 10.0 + Time after variat. SCF: 10.9 + Time prior to 1st pass: 10.9 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 32.46 32462080 + Heap Space remaining (MW): 32.46 32462076 Stack Space remaining (MW): 32.67 32671068 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -7845.2994543231 -7.85D+03 5.15D-03 2.84D+06 12.8 + d= 0,ls=0.0,diis 1 -7845.2994556604 -7.85D+03 5.15D-03 2.84D+06 13.7 4.97D-03 2.84D+06 - d= 0,ls=0.0,diis 2 -7908.4819978439 -6.32D+01 1.18D-03 2.07D+01 15.6 + d= 0,ls=0.0,diis 2 -7908.4819983242 -6.32D+01 1.18D-03 2.07D+01 16.5 9.97D-04 2.07D+01 - d= 0,ls=0.0,diis 3 -7908.6139894558 -1.32D-01 9.06D-04 1.09D+00 18.5 + d= 0,ls=0.0,diis 3 -7908.6139895952 -1.32D-01 9.06D-04 1.09D+00 19.3 7.95D-04 1.09D+00 - d= 0,ls=0.0,diis 4 -7908.6411682829 -2.72D-02 2.75D-04 3.86D-02 21.3 + d= 0,ls=0.0,diis 4 -7908.6411683107 -2.72D-02 2.75D-04 3.86D-02 22.1 1.82D-04 3.84D-02 - d= 0,ls=0.0,diis 5 -7908.6431113999 -1.94D-03 1.37D-04 2.30D-04 25.7 + d= 0,ls=0.0,diis 5 -7908.6431114098 -1.94D-03 1.37D-04 2.30D-04 26.5 2.79D-05 2.27D-04 - d= 0,ls=0.0,diis 6 -7908.6431509105 -3.95D-05 1.07D-04 3.09D-06 30.1 - 3.90D-06 2.99D-07 Resetting Diis - d= 0,ls=0.0,diis 7 -7908.6431604522 -9.54D-06 9.06D-05 6.33D-07 34.8 - 2.62D-06 2.16D-08 - d= 0,ls=0.0,diis 8 -7908.6431633080 -2.86D-06 5.72D-06 1.01D-08 39.5 - 2.49D-07 1.94D-09 - d= 0,ls=0.0,diis 9 -7908.6431633357 -2.77D-08 3.21D-06 2.86D-09 44.1 - 5.91D-08 4.21D-10 - d= 0,ls=0.0,diis 10 -7908.6431633444 -8.71D-09 3.13D-06 9.13D-10 48.7 - 5.17D-08 1.38D-10 - d= 0,ls=0.0,diis 11 -7908.6431633480 -3.55D-09 6.11D-07 2.95D-11 53.4 - 2.20D-08 4.88D-12 - d= 0,ls=0.0,diis 12 -7908.6431633481 -7.91D-11 1.20D-08 1.84D-12 58.0 - 3.66D-09 6.25D-13 + d= 0,ls=0.0,diis 6 -7908.6431509141 -3.95D-05 1.07D-04 3.09D-06 30.9 + 3.90D-06 2.99D-07 + d= 0,ls=0.0,diis 7 -7908.6431604529 -9.54D-06 4.54D-05 6.33D-07 35.5 + 1.30D-06 2.16D-08 + d= 0,ls=0.0,diis 8 -7908.6431624489 -2.00D-06 5.00D-05 1.98D-07 40.2 + 1.19D-06 4.81D-09 + d= 0,ls=0.0,diis 9 -7908.6431633316 -8.83D-07 7.37D-06 1.26D-08 44.8 + 2.20D-07 9.76D-09 + d= 0,ls=0.0,diis 10 -7908.6431633481 -1.64D-08 3.55D-07 3.88D-11 49.4 + 9.44D-09 2.98D-11 + d= 0,ls=0.0,diis 11 -7908.6431633481 -2.36D-11 7.36D-08 1.32D-12 54.0 + 5.87D-09 6.94D-13 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F) - Total DFT energy = -7908.643163348070 - One electron energy = -10765.954211532007 - Coulomb energy = 3048.400541263113 - Exchange-Corr. energy = -191.089493079175 + Total DFT energy = -7908.643163348079 + One electron energy = -10765.954208901816 + Coulomb energy = 3048.400538936150 + Exchange-Corr. energy = -191.089493382413 Nuclear repulsion energy = 0.000000000000 - Scaling correction = 129.463975542747 + Scaling correction = 129.463975647878 Numeric. integr. density = 0.000000000000 - Total iterative time = 48.3s + Total iterative time = 43.4s @@ -643,7 +641,7 @@ task dft ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.328427D+03 - MO Center= -1.6D-16, 4.1D-16, 1.0D-18, r^2= 2.4D-04 + MO Center= 7.4D-17, -9.1D-17, 5.1D-17, r^2= 2.4D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.353860 1 Cs s 15 0.329041 1 Cs s @@ -651,7 +649,7 @@ task dft 13 0.085109 1 Cs s 12 0.034255 1 Cs s Vector 2 Occ=1.000000D+00 E=-2.122358D+02 - MO Center= -2.5D-12, 1.0D-12, -6.7D-13, r^2= 4.1D-03 + MO Center= -3.4D-12, 4.5D-12, -2.5D-12, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.589640 1 Cs s 18 0.415860 1 Cs s @@ -660,37 +658,37 @@ task dft 14 -0.071575 1 Cs s 13 -0.029991 1 Cs s Vector 3 Occ=1.000000D+00 E=-1.901046D+02 - MO Center= -2.2D-14, -6.8D-13, 2.4D-13, r^2= 3.3D-03 + MO Center= 4.7D-13, -2.8D-13, -8.2D-13, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.357857 1 Cs py 63 0.273303 1 Cs py - 57 0.245668 1 Cs py 61 -0.124161 1 Cs pz - 54 0.112569 1 Cs py 64 -0.094825 1 Cs pz - 58 -0.085236 1 Cs pz 66 0.075546 1 Cs py - 51 0.039382 1 Cs py 55 -0.039057 1 Cs pz + 61 0.316350 1 Cs pz 64 0.241603 1 Cs pz + 58 0.217173 1 Cs pz 59 -0.179131 1 Cs px + 62 -0.136806 1 Cs px 56 -0.122973 1 Cs px + 60 0.106899 1 Cs py 55 0.099513 1 Cs pz + 63 0.081641 1 Cs py 57 0.073386 1 Cs py Vector 4 Occ=1.000000D+00 E=-1.901046D+02 - MO Center= 1.0D-12, 3.8D-13, 1.2D-12, r^2= 3.3D-03 + MO Center= 2.7D-12, 5.0D-13, 1.4D-12, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.279222 1 Cs pz 59 0.239966 1 Cs px - 64 0.213248 1 Cs pz 58 0.191685 1 Cs pz - 62 0.183268 1 Cs px 56 0.164736 1 Cs px - 60 0.089689 1 Cs py 55 0.087833 1 Cs pz - 53 0.075485 1 Cs px 63 0.068498 1 Cs py + 59 0.333895 1 Cs px 62 0.255003 1 Cs px + 56 0.229218 1 Cs px 61 0.168106 1 Cs pz + 64 0.128386 1 Cs pz 58 0.115404 1 Cs pz + 53 0.105032 1 Cs px 65 0.070488 1 Cs px + 60 0.062028 1 Cs py 55 0.052880 1 Cs pz Vector 5 Occ=1.000000D+00 E=-1.901046D+02 - MO Center= 1.4D-12, -4.1D-13, -1.1D-12, r^2= 3.3D-03 + MO Center= 6.0D-14, -4.8D-12, 1.6D-12, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.293077 1 Cs px 61 -0.224080 1 Cs pz - 62 0.223829 1 Cs px 56 0.201196 1 Cs px - 64 -0.171135 1 Cs pz 58 -0.153830 1 Cs pz - 53 0.092192 1 Cs px 60 -0.086527 1 Cs py - 55 -0.070488 1 Cs pz 63 -0.066082 1 Cs py + 60 0.358215 1 Cs py 63 0.273576 1 Cs py + 57 0.245913 1 Cs py 61 -0.123514 1 Cs pz + 54 0.112682 1 Cs py 64 -0.094331 1 Cs pz + 58 -0.084792 1 Cs pz 66 0.075622 1 Cs py + 51 0.039421 1 Cs py 55 -0.038853 1 Cs pz Vector 6 Occ=1.000000D+00 E=-4.576636D+01 - MO Center= -1.3D-11, -8.3D-12, 3.9D-11, r^2= 2.8D-02 + MO Center= -4.8D-11, -2.3D-11, 2.0D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.881693 1 Cs s 19 -0.614463 1 Cs s @@ -699,87 +697,87 @@ task dft 17 0.043425 1 Cs s 14 0.032624 1 Cs s Vector 7 Occ=1.000000D+00 E=-3.847607D+01 - MO Center= 1.3D-11, 2.2D-11, -2.9D-11, r^2= 2.8D-02 + MO Center= -2.9D-12, 9.2D-12, -2.3D-13, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.421493 1 Cs pz 69 -0.318385 1 Cs py - 67 0.219327 1 Cs pz 73 0.197955 1 Cs pz - 68 -0.195382 1 Cs px 66 -0.165674 1 Cs py - 61 -0.160067 1 Cs pz 72 -0.149530 1 Cs py - 60 0.120911 1 Cs py 58 -0.102818 1 Cs pz + 69 0.544324 1 Cs py 66 0.283243 1 Cs py + 72 0.255643 1 Cs py 60 -0.206714 1 Cs py + 68 -0.136391 1 Cs px 57 -0.132782 1 Cs py + 63 -0.106218 1 Cs py 65 -0.070972 1 Cs px + 71 -0.064056 1 Cs px 54 -0.057776 1 Cs py Vector 8 Occ=1.000000D+00 E=-3.847607D+01 - MO Center= -6.2D-12, -9.8D-12, -1.0D-11, r^2= 2.8D-02 + MO Center= 7.6D-12, 1.1D-12, 1.2D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.373549 1 Cs pz 69 0.357529 1 Cs py - 68 0.223234 1 Cs px 67 0.194379 1 Cs pz - 66 0.186043 1 Cs py 73 0.175438 1 Cs pz - 72 0.167914 1 Cs py 61 -0.141860 1 Cs pz - 60 -0.135776 1 Cs py 65 0.116162 1 Cs px + 70 0.458456 1 Cs pz 68 0.324573 1 Cs px + 67 0.238561 1 Cs pz 73 0.215314 1 Cs pz + 61 -0.174104 1 Cs pz 65 0.168894 1 Cs px + 71 0.152436 1 Cs px 59 -0.123260 1 Cs px + 58 -0.111835 1 Cs pz 64 -0.089462 1 Cs pz Vector 9 Occ=1.000000D+00 E=-3.847607D+01 - MO Center= 5.2D-12, -3.4D-12, 1.4D-13, r^2= 2.8D-02 + MO Center= 4.3D-11, 1.4D-11, -3.2D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.478740 1 Cs px 69 -0.296653 1 Cs py - 65 0.249116 1 Cs px 71 0.224841 1 Cs px - 59 -0.181807 1 Cs px 66 -0.154365 1 Cs py - 72 -0.139323 1 Cs py 56 -0.116783 1 Cs px - 60 0.112657 1 Cs py 62 -0.093420 1 Cs px + 68 0.439601 1 Cs px 70 -0.323588 1 Cs pz + 65 0.228750 1 Cs px 71 0.206459 1 Cs px + 67 -0.168382 1 Cs pz 59 -0.166944 1 Cs px + 73 -0.151974 1 Cs pz 69 0.138711 1 Cs py + 61 0.122887 1 Cs pz 56 -0.107236 1 Cs px Vector 10 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= 3.0D-14, -1.0D-13, 7.4D-14, r^2= 2.5D-02 + MO Center= -1.5D-13, 1.4D-13, 7.4D-15, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.257177 1 Cs d 0 135 0.236980 1 Cs d 0 - 131 0.192811 1 Cs d 1 136 0.177669 1 Cs d 1 - 125 0.155334 1 Cs d 0 132 0.151397 1 Cs d 2 - 128 0.139545 1 Cs d -2 137 0.139507 1 Cs d 2 - 133 0.128586 1 Cs d -2 126 0.116457 1 Cs d 1 + 128 0.271856 1 Cs d -2 133 0.250506 1 Cs d -2 + 131 0.200360 1 Cs d 1 136 0.184625 1 Cs d 1 + 132 0.168705 1 Cs d 2 123 0.164200 1 Cs d -2 + 137 0.155456 1 Cs d 2 126 0.121017 1 Cs d 1 + 127 0.101897 1 Cs d 2 138 0.092058 1 Cs d -2 Vector 11 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= 1.5D-13, -8.6D-14, -3.0D-13, r^2= 2.5D-02 + MO Center= 9.9D-13, -3.7D-13, 4.5D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 0.314602 1 Cs d 1 136 0.289895 1 Cs d 1 - 130 -0.195806 1 Cs d 0 126 0.190018 1 Cs d 1 - 135 -0.180429 1 Cs d 0 125 -0.118266 1 Cs d 0 - 141 0.106533 1 Cs d 1 128 -0.090293 1 Cs d -2 - 133 -0.083202 1 Cs d -2 121 0.075430 1 Cs d 1 + 128 0.221084 1 Cs d -2 129 0.213088 1 Cs d -1 + 133 0.203721 1 Cs d -2 134 0.196353 1 Cs d -1 + 131 -0.158575 1 Cs d 1 136 -0.146122 1 Cs d 1 + 130 0.141204 1 Cs d 0 123 0.133534 1 Cs d -2 + 135 0.130115 1 Cs d 0 124 0.128704 1 Cs d -1 Vector 12 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= -1.0D-14, -1.2D-13, 9.2D-15, r^2= 2.5D-02 + MO Center= 1.7D-13, -1.1D-12, -7.0D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.340015 1 Cs d -2 133 0.313312 1 Cs d -2 - 123 0.205367 1 Cs d -2 130 -0.169653 1 Cs d 0 - 135 -0.156330 1 Cs d 0 138 0.115138 1 Cs d -2 - 125 -0.102470 1 Cs d 0 118 0.081523 1 Cs d -2 - 140 -0.057449 1 Cs d 0 120 -0.040677 1 Cs d 0 + 130 0.347544 1 Cs d 0 135 0.320250 1 Cs d 0 + 125 0.209915 1 Cs d 0 129 -0.141960 1 Cs d -1 + 134 -0.130812 1 Cs d -1 140 0.117688 1 Cs d 0 + 124 -0.085743 1 Cs d -1 120 0.083328 1 Cs d 0 + 131 0.049316 1 Cs d 1 139 -0.048072 1 Cs d -1 Vector 13 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= 2.7D-13, -9.7D-14, 4.0D-15, r^2= 2.5D-02 + MO Center= -3.0D-13, -2.4D-13, 5.4D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.281547 1 Cs d 2 137 0.259436 1 Cs d 2 - 129 -0.227650 1 Cs d -1 134 -0.209772 1 Cs d -1 - 127 0.170053 1 Cs d 2 124 -0.137500 1 Cs d -1 - 142 0.095340 1 Cs d 2 130 -0.090221 1 Cs d 0 - 135 -0.083135 1 Cs d 0 131 -0.080883 1 Cs d 1 + 129 0.276405 1 Cs d -1 134 0.254698 1 Cs d -1 + 124 0.166948 1 Cs d -1 132 0.150767 1 Cs d 2 + 128 -0.146074 1 Cs d -2 131 0.146652 1 Cs d 1 + 137 0.138926 1 Cs d 2 133 -0.134603 1 Cs d -2 + 136 0.135135 1 Cs d 1 139 0.093598 1 Cs d -1 Vector 14 Occ=1.000000D+00 E=-2.781256D+01 - MO Center= 3.0D-13, -5.8D-14, -3.4D-14, r^2= 2.5D-02 + MO Center= 4.6D-13, 8.4D-13, 4.3D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.304552 1 Cs d -1 134 0.280635 1 Cs d -1 - 132 0.207344 1 Cs d 2 137 0.191060 1 Cs d 2 - 124 0.183948 1 Cs d -1 127 0.125235 1 Cs d 2 - 139 0.103130 1 Cs d -1 119 0.073020 1 Cs d -1 - 142 0.070212 1 Cs d 2 130 -0.066662 1 Cs d 0 + 132 0.295228 1 Cs d 2 137 0.272042 1 Cs d 2 + 131 -0.237942 1 Cs d 1 136 -0.219256 1 Cs d 1 + 127 0.178316 1 Cs d 2 126 -0.143716 1 Cs d 1 + 142 0.099972 1 Cs d 2 141 -0.080574 1 Cs d 1 + 122 0.070785 1 Cs d 2 121 -0.057050 1 Cs d 1 Vector 15 Occ=1.000000D+00 E=-9.328875D+00 - MO Center= -6.5D-13, 3.2D-12, 2.3D-12, r^2= 1.5D-01 + MO Center= -1.3D-13, -6.5D-13, -8.7D-13, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.962172 1 Cs s 21 0.877837 1 Cs s @@ -787,88 +785,88 @@ task dft 19 -0.335486 1 Cs s 18 -0.152333 1 Cs s 16 0.049509 1 Cs s 15 0.031891 1 Cs s - Vector 16 Occ=1.000000D+00 E=-6.898187D+00 - MO Center= -7.6D-14, 1.4D-12, 5.6D-13, r^2= 1.7D-01 + Vector 16 Occ=1.000000D+00 E=-6.898188D+00 + MO Center= 2.4D-13, -2.5D-13, 7.1D-14, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.537185 1 Cs pz 79 0.447241 1 Cs pz - 70 -0.369899 1 Cs pz 75 -0.212954 1 Cs py - 74 -0.188297 1 Cs px 78 -0.177298 1 Cs py - 67 -0.167071 1 Cs pz 77 -0.156770 1 Cs px - 69 0.146638 1 Cs py 68 0.129660 1 Cs px + 74 0.493663 1 Cs px 77 0.411007 1 Cs px + 68 -0.339931 1 Cs px 75 0.270901 1 Cs py + 76 -0.228652 1 Cs pz 78 0.225543 1 Cs py + 79 -0.190367 1 Cs pz 69 -0.186540 1 Cs py + 70 0.157447 1 Cs pz 65 -0.153535 1 Cs px - Vector 17 Occ=1.000000D+00 E=-6.898187D+00 - MO Center= 1.8D-12, -2.2D-12, 1.8D-13, r^2= 1.7D-01 + Vector 17 Occ=1.000000D+00 E=-6.898188D+00 + MO Center= -2.1D-13, 1.1D-12, 1.1D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.495042 1 Cs py 78 0.412155 1 Cs py - 74 -0.344384 1 Cs px 69 -0.340881 1 Cs py - 77 -0.286723 1 Cs px 68 0.237139 1 Cs px - 66 -0.153964 1 Cs py 65 0.107108 1 Cs px - 60 0.081652 1 Cs py 76 0.075531 1 Cs pz + 75 0.460053 1 Cs py 76 0.390652 1 Cs pz + 78 0.383025 1 Cs py 79 0.325243 1 Cs pz + 69 -0.316788 1 Cs py 70 -0.268998 1 Cs pz + 66 -0.143082 1 Cs py 67 -0.121497 1 Cs pz + 60 0.075881 1 Cs py 74 -0.071518 1 Cs px - Vector 18 Occ=1.000000D+00 E=-6.898187D+00 - MO Center= -4.0D-13, 6.2D-13, 8.0D-13, r^2= 1.7D-01 + Vector 18 Occ=1.000000D+00 E=-6.898188D+00 + MO Center= 3.2D-13, -3.7D-13, 1.8D-13, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.464021 1 Cs px 77 0.386328 1 Cs px - 68 -0.319520 1 Cs px 75 0.280992 1 Cs py - 76 0.274044 1 Cs pz 78 0.233944 1 Cs py - 79 0.228160 1 Cs pz 69 -0.193488 1 Cs py - 70 -0.188704 1 Cs pz 65 -0.144316 1 Cs px + 76 0.405564 1 Cs pz 74 0.347209 1 Cs px + 79 0.337659 1 Cs pz 75 -0.290406 1 Cs py + 77 0.289075 1 Cs px 70 -0.279267 1 Cs pz + 78 -0.241782 1 Cs py 68 -0.239085 1 Cs px + 69 0.199971 1 Cs py 67 -0.126135 1 Cs pz - Vector 19 Occ=1.000000D+00 E=-3.253228D+00 - MO Center= 4.1D-14, 4.0D-13, -6.7D-13, r^2= 2.3D-01 + Vector 19 Occ=1.000000D+00 E=-3.253229D+00 + MO Center= -2.3D-13, 1.5D-13, -4.6D-13, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 0.379563 1 Cs d 1 151 0.293594 1 Cs d 1 - 145 -0.245493 1 Cs d 0 150 -0.189890 1 Cs d 0 - 144 -0.174750 1 Cs d -1 141 0.161257 1 Cs d 1 - 149 -0.135170 1 Cs d -1 131 -0.128573 1 Cs d 1 - 140 -0.104297 1 Cs d 0 130 0.083158 1 Cs d 0 + 145 0.337316 1 Cs d 0 150 0.260915 1 Cs d 0 + 146 -0.252721 1 Cs d 1 143 -0.221287 1 Cs d -2 + 151 -0.195480 1 Cs d 1 148 -0.171166 1 Cs d -2 + 140 0.143308 1 Cs d 0 130 -0.114262 1 Cs d 0 + 141 -0.107368 1 Cs d 1 144 0.095894 1 Cs d -1 - Vector 20 Occ=1.000000D+00 E=-3.253228D+00 - MO Center= 2.7D-13, 4.4D-13, 2.4D-13, r^2= 2.3D-01 + Vector 20 Occ=1.000000D+00 E=-3.253229D+00 + MO Center= -4.2D-13, 4.5D-13, 1.2D-13, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 0.434910 1 Cs d 2 152 0.336404 1 Cs d 2 - 144 0.193940 1 Cs d -1 142 0.184771 1 Cs d 2 - 149 0.150013 1 Cs d -1 132 -0.147321 1 Cs d 2 - 143 -0.117115 1 Cs d -2 137 -0.094723 1 Cs d 2 - 127 -0.091007 1 Cs d 2 148 -0.090589 1 Cs d -2 + 147 0.345454 1 Cs d 2 152 0.267210 1 Cs d 2 + 143 -0.244322 1 Cs d -2 146 0.225255 1 Cs d 1 + 148 -0.188984 1 Cs d -2 151 0.174235 1 Cs d 1 + 142 0.146766 1 Cs d 2 132 -0.117019 1 Cs d 2 + 145 0.113473 1 Cs d 0 138 -0.103800 1 Cs d -2 - Vector 21 Occ=1.000000D+00 E=-3.253228D+00 - MO Center= -1.1D-12, -5.3D-14, 2.0D-13, r^2= 2.3D-01 + Vector 21 Occ=1.000000D+00 E=-3.253229D+00 + MO Center= -4.7D-13, 5.0D-13, -8.0D-13, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 0.447638 1 Cs d -2 148 0.346249 1 Cs d -2 - 138 0.190178 1 Cs d -2 147 0.156141 1 Cs d 2 - 128 -0.151632 1 Cs d -2 146 -0.133144 1 Cs d 1 - 152 0.120775 1 Cs d 2 151 -0.102987 1 Cs d 1 - 133 -0.097495 1 Cs d -2 123 -0.093670 1 Cs d -2 + 145 0.303672 1 Cs d 0 146 0.290271 1 Cs d 1 + 150 0.234891 1 Cs d 0 151 0.224525 1 Cs d 1 + 147 -0.179081 1 Cs d 2 143 0.169024 1 Cs d -2 + 152 -0.138520 1 Cs d 2 148 0.130741 1 Cs d -2 + 140 0.129014 1 Cs d 0 141 0.123321 1 Cs d 1 - Vector 22 Occ=1.000000D+00 E=-3.253228D+00 - MO Center= 4.2D-13, -3.1D-13, -2.3D-13, r^2= 2.3D-01 + Vector 22 Occ=1.000000D+00 E=-3.253229D+00 + MO Center= -4.5D-13, 5.4D-13, 3.0D-14, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 0.342689 1 Cs d -1 149 0.265071 1 Cs d -1 - 146 0.243998 1 Cs d 1 151 0.188733 1 Cs d 1 - 143 0.157446 1 Cs d -2 147 -0.149802 1 Cs d 2 - 139 0.145591 1 Cs d -1 145 0.141420 1 Cs d 0 - 148 0.121785 1 Cs d -2 129 -0.116082 1 Cs d -1 + 143 0.317068 1 Cs d -2 147 0.287917 1 Cs d 2 + 148 0.245253 1 Cs d -2 152 0.222705 1 Cs d 2 + 146 -0.184457 1 Cs d 1 145 0.158937 1 Cs d 0 + 151 -0.142678 1 Cs d 1 138 0.134706 1 Cs d -2 + 150 0.122938 1 Cs d 0 142 0.122321 1 Cs d 2 - Vector 23 Occ=1.000000D+00 E=-3.253228D+00 - MO Center= 7.2D-14, -5.9D-13, -6.4D-13, r^2= 2.3D-01 + Vector 23 Occ=1.000000D+00 E=-3.253229D+00 + MO Center= 9.2D-14, -4.4D-13, -4.9D-14, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 0.404085 1 Cs d 0 150 0.312561 1 Cs d 0 - 144 -0.238561 1 Cs d -1 149 -0.184528 1 Cs d -1 - 140 0.171675 1 Cs d 0 146 0.140655 1 Cs d 1 - 130 -0.136879 1 Cs d 0 151 0.108797 1 Cs d 1 - 139 -0.101352 1 Cs d -1 135 -0.088009 1 Cs d 0 + 144 0.474213 1 Cs d -1 149 0.366805 1 Cs d -1 + 139 0.201469 1 Cs d -1 129 -0.160634 1 Cs d -1 + 146 0.106356 1 Cs d 1 134 -0.103283 1 Cs d -1 + 124 -0.099231 1 Cs d -1 154 0.084055 1 Cs d -1 + 151 0.082267 1 Cs d 1 143 0.080235 1 Cs d -2 Vector 24 Occ=1.000000D+00 E=-1.310964D+00 - MO Center= -4.8D-12, 3.6D-11, 3.9D-11, r^2= 9.9D-01 + MO Center= 1.0D-11, -2.2D-11, 3.5D-12, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.772258 1 Cs s 24 -0.672880 1 Cs s @@ -877,48 +875,48 @@ task dft 19 -0.130539 1 Cs s 18 -0.058906 1 Cs s 28 0.028357 1 Cs s - Vector 25 Occ=1.000000D+00 E=-6.809728D-01 - MO Center= -1.1D-11, 6.7D-11, 5.4D-11, r^2= 1.4D+00 + Vector 25 Occ=1.000000D+00 E=-6.809732D-01 + MO Center= 2.7D-11, -4.4D-11, 7.3D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 0.497866 1 Cs px 84 -0.388952 1 Cs py - 80 0.276207 1 Cs px 74 -0.217727 1 Cs px - 77 -0.218094 1 Cs px 81 -0.215783 1 Cs py - 85 -0.194880 1 Cs pz 75 0.170097 1 Cs py - 78 0.170384 1 Cs py 86 0.136711 1 Cs px + 85 0.468674 1 Cs pz 83 0.461449 1 Cs px + 82 0.260011 1 Cs pz 80 0.256003 1 Cs px + 76 -0.204961 1 Cs pz 79 -0.205306 1 Cs pz + 74 -0.201801 1 Cs px 77 -0.202142 1 Cs px + 88 0.128695 1 Cs pz 86 0.126711 1 Cs px - Vector 26 Occ=1.000000D+00 E=-6.809728D-01 - MO Center= 5.0D-11, 9.7D-11, 1.0D-10, r^2= 1.4D+00 + Vector 26 Occ=1.000000D+00 E=-6.809732D-01 + MO Center= 3.0D-11, -8.6D-11, 2.5D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 0.419538 1 Cs pz 83 0.406315 1 Cs px - 84 0.309886 1 Cs py 82 0.232752 1 Cs pz - 80 0.225416 1 Cs px 76 -0.183472 1 Cs pz - 79 -0.183782 1 Cs pz 74 -0.177690 1 Cs px - 77 -0.177989 1 Cs px 81 0.171919 1 Cs py + 84 0.647290 1 Cs py 81 0.359104 1 Cs py + 75 -0.283073 1 Cs py 78 -0.283550 1 Cs py + 87 0.177741 1 Cs py 69 0.151642 1 Cs py + 83 -0.130092 1 Cs px 80 -0.072172 1 Cs px + 66 0.065413 1 Cs py 74 0.056892 1 Cs px - Vector 27 Occ=1.000000D+00 E=-6.809728D-01 - MO Center= 4.5D-12, 6.8D-11, 3.8D-11, r^2= 1.4D+00 + Vector 27 Occ=1.000000D+00 E=-6.809732D-01 + MO Center= 3.0D-11, -4.5D-11, -8.9D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.472380 1 Cs pz 84 0.435683 1 Cs py - 82 -0.262067 1 Cs pz 81 0.241709 1 Cs py - 76 0.206581 1 Cs pz 79 0.206930 1 Cs pz - 75 -0.190533 1 Cs py 78 -0.190855 1 Cs py - 83 0.155468 1 Cs px 88 -0.129712 1 Cs pz + 85 -0.465030 1 Cs pz 83 0.455273 1 Cs px + 82 -0.257990 1 Cs pz 80 0.252577 1 Cs px + 76 0.203367 1 Cs pz 79 0.203710 1 Cs pz + 74 -0.199100 1 Cs px 77 -0.199436 1 Cs px + 88 -0.127694 1 Cs pz 86 0.125015 1 Cs px - Vector 28 Occ=1.000000D+00 E=-1.284957D-01 - MO Center= -4.8D-10, -6.5D-09, -4.9D-09, r^2= 1.2D+01 + Vector 28 Occ=1.000000D+00 E=-1.284958D-01 + MO Center= -2.5D-09, 5.4D-09, -4.0D-10, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.685566 1 Cs s 29 0.586517 1 Cs s - 26 -0.354252 1 Cs s 25 -0.201291 1 Cs s - 24 0.174346 1 Cs s 27 -0.174265 1 Cs s + 28 0.685562 1 Cs s 29 0.586519 1 Cs s + 26 -0.354252 1 Cs s 25 -0.201290 1 Cs s + 24 0.174345 1 Cs s 27 -0.174263 1 Cs s 23 0.152676 1 Cs s 21 -0.092031 1 Cs s - 22 -0.054195 1 Cs s 30 -0.032724 1 Cs s + 22 -0.054195 1 Cs s 30 -0.032722 1 Cs s - Vector 29 Occ=0.000000D+00 E= 4.163429D-03 - MO Center= -2.7D-09, 3.7D-08, 3.7D-08, r^2= 1.7D+02 + Vector 29 Occ=0.000000D+00 E= 4.163577D-03 + MO Center= -1.7D-08, -1.4D-08, 4.5D-08, r^2= 1.7D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.942164 1 Cs s 30 -1.538447 1 Cs s @@ -926,902 +924,905 @@ task dft 27 0.102367 1 Cs s 25 0.034740 1 Cs s 24 -0.025468 1 Cs s - Vector 30 Occ=0.000000D+00 E= 6.657944D-03 - MO Center= -7.1D-09, -4.9D-09, -2.4D-08, r^2= 4.7D+01 + Vector 30 Occ=0.000000D+00 E= 6.657942D-03 + MO Center= 2.9D-08, -7.8D-09, -4.0D-08, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 0.857021 1 Cs pz 95 0.255490 1 Cs px - 96 0.204318 1 Cs py 91 0.196416 1 Cs pz - 88 -0.085057 1 Cs pz 85 -0.063565 1 Cs pz - 89 0.058555 1 Cs px 90 0.046827 1 Cs py - 82 -0.042405 1 Cs pz 79 0.029360 1 Cs pz + 97 0.738470 1 Cs pz 95 -0.527769 1 Cs px + 91 0.169246 1 Cs pz 96 0.132754 1 Cs py + 89 -0.120957 1 Cs px 88 -0.073291 1 Cs pz + 85 -0.054772 1 Cs pz 86 0.052380 1 Cs px + 83 0.039145 1 Cs px 82 -0.036539 1 Cs pz - Vector 31 Occ=0.000000D+00 E= 6.657944D-03 - MO Center= -1.3D-09, -1.2D-08, 4.2D-09, r^2= 4.7D+01 + Vector 31 Occ=0.000000D+00 E= 6.657942D-03 + MO Center= 2.1D-09, 2.5D-09, 7.6D-10, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.881745 1 Cs py 97 -0.236803 1 Cs pz - 90 0.202083 1 Cs py 95 0.089195 1 Cs px - 87 -0.087511 1 Cs py 84 -0.065399 1 Cs py - 91 -0.054272 1 Cs pz 81 -0.043628 1 Cs py - 78 0.030207 1 Cs py 75 0.026487 1 Cs py + 96 0.787478 1 Cs py 95 0.438121 1 Cs px + 90 0.180478 1 Cs py 97 0.171552 1 Cs pz + 89 0.100411 1 Cs px 87 -0.078155 1 Cs py + 84 -0.058407 1 Cs py 86 -0.043482 1 Cs px + 91 0.039317 1 Cs pz 81 -0.038964 1 Cs py - Vector 32 Occ=0.000000D+00 E= 6.657944D-03 - MO Center= 1.1D-08, -9.2D-10, -2.2D-09, r^2= 4.7D+01 + Vector 32 Occ=0.000000D+00 E= 6.657942D-03 + MO Center= -6.1D-09, 4.0D-09, -5.3D-09, r^2= 4.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.876513 1 Cs px 97 -0.225711 1 Cs pz - 89 0.200884 1 Cs px 96 -0.149283 1 Cs py - 86 -0.086992 1 Cs px 83 -0.065011 1 Cs px - 91 -0.051730 1 Cs pz 80 -0.043370 1 Cs px - 90 -0.034213 1 Cs py 77 0.030028 1 Cs px + 95 0.609107 1 Cs px 97 0.516462 1 Cs pz + 96 -0.451394 1 Cs py 89 0.139598 1 Cs px + 91 0.118365 1 Cs pz 90 -0.103453 1 Cs py + 86 -0.060452 1 Cs px 88 -0.051258 1 Cs pz + 83 -0.045178 1 Cs px 87 0.044800 1 Cs py - Vector 33 Occ=0.000000D+00 E= 2.385726D-02 - MO Center= 2.0D-11, -9.4D-09, -8.2D-09, r^2= 1.1D+02 + Vector 33 Occ=0.000000D+00 E= 2.385749D-02 + MO Center= -4.5D-09, 1.1D-08, -1.0D-08, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 4.394835 1 Cs s 29 -3.130144 1 Cs s - 31 -1.859771 1 Cs s 28 0.757083 1 Cs s + 31 -1.859771 1 Cs s 28 0.757082 1 Cs s 27 -0.288629 1 Cs s 26 0.251803 1 Cs s - 23 -0.064670 1 Cs s 24 -0.027644 1 Cs s + 23 -0.064670 1 Cs s 24 -0.027645 1 Cs s 22 0.025850 1 Cs s - Vector 34 Occ=0.000000D+00 E= 3.425782D-02 - MO Center= 8.9D-10, 3.6D-09, 1.3D-09, r^2= 5.5D+01 + Vector 34 Occ=0.000000D+00 E= 3.425784D-02 + MO Center= 3.6D-09, -3.7D-09, 1.0D-08, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 1.679293 1 Cs py 96 -1.283482 1 Cs py - 92 0.872818 1 Cs px 95 -0.667094 1 Cs px - 94 0.434385 1 Cs pz 97 -0.332000 1 Cs pz - 90 -0.317346 1 Cs py 89 -0.164941 1 Cs px - 84 -0.154794 1 Cs py 87 0.087937 1 Cs py + 94 1.816754 1 Cs pz 97 -1.388544 1 Cs pz + 93 -0.497737 1 Cs py 92 0.471370 1 Cs px + 96 0.380421 1 Cs py 95 -0.360268 1 Cs px + 91 -0.343323 1 Cs pz 85 -0.167465 1 Cs pz + 88 0.095136 1 Cs pz 90 0.094060 1 Cs py - Vector 35 Occ=0.000000D+00 E= 3.425782D-02 - MO Center= 3.7D-10, 5.1D-10, 9.6D-10, r^2= 5.5D+01 + Vector 35 Occ=0.000000D+00 E= 3.425784D-02 + MO Center= -1.6D-09, -1.9D-09, -1.2D-10, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 1.337919 1 Cs pz 92 1.077000 1 Cs px - 97 -1.022569 1 Cs pz 93 -0.905855 1 Cs py - 95 -0.823149 1 Cs px 96 0.692344 1 Cs py - 91 -0.252834 1 Cs pz 89 -0.203527 1 Cs px - 90 0.171185 1 Cs py 85 -0.123327 1 Cs pz + 92 1.557917 1 Cs px 95 -1.190715 1 Cs px + 93 1.155748 1 Cs py 96 -0.883337 1 Cs py + 89 -0.294409 1 Cs px 90 -0.218408 1 Cs py + 83 -0.143606 1 Cs px 84 -0.106535 1 Cs py + 94 -0.087572 1 Cs pz 86 0.081581 1 Cs px - Vector 36 Occ=0.000000D+00 E= 3.425782D-02 - MO Center= -1.4D-09, 5.9D-10, 1.5D-09, r^2= 5.5D+01 + Vector 36 Occ=0.000000D+00 E= 3.425784D-02 + MO Center= 9.5D-10, -1.5D-09, -1.0D-09, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 1.359702 1 Cs px 94 -1.338586 1 Cs pz - 95 -1.039218 1 Cs px 97 1.023079 1 Cs pz - 93 -0.360456 1 Cs py 96 0.275496 1 Cs py - 89 -0.256950 1 Cs px 91 0.252960 1 Cs pz - 83 -0.125335 1 Cs px 85 0.123388 1 Cs pz + 93 1.478862 1 Cs py 96 -1.130293 1 Cs py + 92 -1.058883 1 Cs px 95 0.809303 1 Cs px + 94 0.679899 1 Cs pz 97 -0.519647 1 Cs pz + 90 -0.279469 1 Cs py 89 0.200103 1 Cs px + 84 -0.136319 1 Cs py 91 -0.128485 1 Cs pz - Vector 37 Occ=0.000000D+00 E= 6.118277D-02 - MO Center= 3.3D-10, -1.9D-10, -5.5D-11, r^2= 1.8D+01 + Vector 37 Occ=0.000000D+00 E= 6.118262D-02 + MO Center= -1.2D-10, 4.3D-10, -6.9D-11, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 168 0.841592 1 Cs d -2 170 -0.367185 1 Cs d 0 - 169 -0.304285 1 Cs d -1 172 0.280279 1 Cs d 2 - 158 0.130134 1 Cs d -2 163 -0.063198 1 Cs d -2 - 160 -0.056777 1 Cs d 0 159 -0.047051 1 Cs d -1 - 162 0.043339 1 Cs d 2 165 0.027573 1 Cs d 0 + 172 0.518686 1 Cs d 2 168 0.502583 1 Cs d -2 + 170 0.444596 1 Cs d 0 171 -0.429681 1 Cs d 1 + 169 0.332290 1 Cs d -1 162 0.080204 1 Cs d 2 + 158 0.077714 1 Cs d -2 160 0.068747 1 Cs d 0 + 161 -0.066441 1 Cs d 1 159 0.051381 1 Cs d -1 - Vector 38 Occ=0.000000D+00 E= 6.118277D-02 - MO Center= 2.1D-10, -5.1D-10, -2.2D-10, r^2= 1.8D+01 + Vector 38 Occ=0.000000D+00 E= 6.118262D-02 + MO Center= 5.6D-10, 4.1D-10, 9.0D-10, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 172 -0.580597 1 Cs d 2 168 0.537396 1 Cs d -2 - 169 0.443161 1 Cs d -1 170 0.417915 1 Cs d 0 - 171 0.131920 1 Cs d 1 162 -0.089777 1 Cs d 2 - 158 0.083097 1 Cs d -2 159 0.068525 1 Cs d -1 - 160 0.064622 1 Cs d 0 167 0.043599 1 Cs d 2 + 170 0.675114 1 Cs d 0 168 -0.517526 1 Cs d -2 + 169 0.427470 1 Cs d -1 172 -0.327372 1 Cs d 2 + 160 0.104392 1 Cs d 0 158 -0.080024 1 Cs d -2 + 159 0.066099 1 Cs d -1 162 -0.050621 1 Cs d 2 + 165 -0.050696 1 Cs d 0 163 0.038862 1 Cs d -2 - Vector 39 Occ=0.000000D+00 E= 6.118277D-02 - MO Center= 2.9D-10, -8.5D-10, -7.1D-10, r^2= 1.8D+01 + Vector 39 Occ=0.000000D+00 E= 6.118262D-02 + MO Center= -4.2D-10, 3.1D-10, -1.4D-10, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 170 0.797081 1 Cs d 0 172 0.561607 1 Cs d 2 - 169 -0.178713 1 Cs d -1 171 0.148650 1 Cs d 1 - 160 0.123251 1 Cs d 0 168 0.097775 1 Cs d -2 - 162 0.086840 1 Cs d 2 165 -0.059855 1 Cs d 0 - 167 -0.042173 1 Cs d 2 159 -0.027634 1 Cs d -1 + 168 0.641596 1 Cs d -2 171 0.479590 1 Cs d 1 + 172 -0.470864 1 Cs d 2 169 0.388537 1 Cs d -1 + 158 0.099209 1 Cs d -2 161 0.074158 1 Cs d 1 + 162 -0.072809 1 Cs d 2 159 0.060079 1 Cs d -1 + 163 -0.048179 1 Cs d -2 166 -0.036014 1 Cs d 1 - Vector 40 Occ=0.000000D+00 E= 6.118277D-02 - MO Center= -7.6D-10, -2.7D-10, 1.5D-10, r^2= 1.8D+01 + Vector 40 Occ=0.000000D+00 E= 6.118262D-02 + MO Center= 1.5D-11, -3.1D-10, 5.6D-10, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 0.662195 1 Cs d -1 171 -0.631268 1 Cs d 1 - 172 0.411975 1 Cs d 2 159 0.102394 1 Cs d -1 - 161 -0.097612 1 Cs d 1 168 0.080368 1 Cs d -2 - 162 0.063703 1 Cs d 2 164 -0.049726 1 Cs d -1 - 166 0.047404 1 Cs d 1 170 -0.033930 1 Cs d 0 + 169 0.606275 1 Cs d -1 170 -0.563729 1 Cs d 0 + 171 -0.518556 1 Cs d 1 172 -0.205827 1 Cs d 2 + 168 -0.133076 1 Cs d -2 159 0.093748 1 Cs d -1 + 160 -0.087169 1 Cs d 0 161 -0.080184 1 Cs d 1 + 164 -0.045527 1 Cs d -1 165 0.042332 1 Cs d 0 - Vector 41 Occ=0.000000D+00 E= 6.118277D-02 - MO Center= 6.1D-10, 2.5D-10, -2.6D-10, r^2= 1.8D+01 + Vector 41 Occ=0.000000D+00 E= 6.118262D-02 + MO Center= -7.3D-10, 3.9D-10, 1.2D-11, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 171 0.759110 1 Cs d 1 169 0.504890 1 Cs d -1 - 172 0.336987 1 Cs d 2 170 -0.261474 1 Cs d 0 - 161 0.117380 1 Cs d 1 159 0.078070 1 Cs d -1 - 166 -0.057004 1 Cs d 1 162 0.052108 1 Cs d 2 - 160 -0.040431 1 Cs d 0 164 -0.037914 1 Cs d -1 + 172 0.611595 1 Cs d 2 171 0.574441 1 Cs d 1 + 169 0.450173 1 Cs d -1 168 -0.254078 1 Cs d -2 + 170 -0.207585 1 Cs d 0 162 0.094570 1 Cs d 2 + 161 0.088825 1 Cs d 1 159 0.069610 1 Cs d -1 + 167 -0.045926 1 Cs d 2 166 -0.043136 1 Cs d 1 - Vector 42 Occ=0.000000D+00 E= 9.817902D-02 - MO Center= 4.3D-12, 4.7D-10, 3.8D-10, r^2= 4.5D+01 + Vector 42 Occ=0.000000D+00 E= 9.817911D-02 + MO Center= 1.8D-10, -3.3D-10, 2.5D-11, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 6.013984 1 Cs s 28 -5.148644 1 Cs s - 30 -3.501885 1 Cs s 27 1.765197 1 Cs s - 31 1.027643 1 Cs s 25 0.382478 1 Cs s - 24 -0.252007 1 Cs s 26 -0.224573 1 Cs s + 29 6.013983 1 Cs s 28 -5.148644 1 Cs s + 30 -3.501885 1 Cs s 27 1.765196 1 Cs s + 31 1.027643 1 Cs s 25 0.382479 1 Cs s + 24 -0.252007 1 Cs s 26 -0.224572 1 Cs s 21 0.091723 1 Cs s 23 -0.064718 1 Cs s - Vector 43 Occ=0.000000D+00 E= 1.391834D-01 - MO Center= 6.6D-11, 3.2D-09, 2.7D-09, r^2= 2.7D+01 + Vector 43 Occ=0.000000D+00 E= 1.391833D-01 + MO Center= 7.6D-10, -1.6D-09, 8.1D-10, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 1.968492 1 Cs pz 94 -1.741502 1 Cs pz - 90 -1.566821 1 Cs py 93 1.386148 1 Cs py - 89 -1.353695 1 Cs px 92 1.197598 1 Cs px - 88 -0.660380 1 Cs pz 97 0.618531 1 Cs pz - 87 0.525630 1 Cs py 96 -0.492319 1 Cs py + 90 2.289139 1 Cs py 93 -2.025174 1 Cs py + 91 1.342673 1 Cs pz 94 -1.187848 1 Cs pz + 89 -1.058041 1 Cs px 92 0.936037 1 Cs px + 87 -0.767949 1 Cs py 96 0.719283 1 Cs py + 88 -0.450434 1 Cs pz 97 0.421889 1 Cs pz - Vector 44 Occ=0.000000D+00 E= 1.391834D-01 - MO Center= -2.9D-10, 1.8D-09, 1.3D-09, r^2= 2.7D+01 + Vector 44 Occ=0.000000D+00 E= 1.391833D-01 + MO Center= 1.5D-09, -2.3D-09, -1.1D-10, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 2.024409 1 Cs py 91 1.953576 1 Cs pz - 93 -1.790971 1 Cs py 94 -1.728306 1 Cs pz - 87 -0.679139 1 Cs py 88 -0.655376 1 Cs pz - 96 0.636100 1 Cs py 97 0.613843 1 Cs pz - 89 0.497684 1 Cs px 92 -0.440295 1 Cs px + 91 -1.816410 1 Cs pz 90 1.709357 1 Cs py + 94 1.606957 1 Cs pz 93 -1.512248 1 Cs py + 89 1.393245 1 Cs px 92 -1.232587 1 Cs px + 88 0.609360 1 Cs pz 87 -0.573447 1 Cs py + 97 -0.570744 1 Cs pz 96 0.537106 1 Cs py - Vector 45 Occ=0.000000D+00 E= 1.391834D-01 - MO Center= 3.7D-10, 3.0D-09, 2.8D-09, r^2= 2.7D+01 + Vector 45 Occ=0.000000D+00 E= 1.391833D-01 + MO Center= 7.9D-10, -2.6D-09, -1.2D-10, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.466212 1 Cs px 92 -2.181829 1 Cs px - 90 -1.268550 1 Cs py 93 1.122271 1 Cs py - 86 -0.827353 1 Cs px 95 0.774922 1 Cs px - 91 0.686265 1 Cs pz 94 -0.607131 1 Cs pz - 87 0.425567 1 Cs py 96 -0.398598 1 Cs py + 89 2.258716 1 Cs px 92 -1.998260 1 Cs px + 91 1.749360 1 Cs pz 94 -1.547639 1 Cs pz + 86 -0.757743 1 Cs px 95 0.709723 1 Cs px + 88 -0.586867 1 Cs pz 97 0.549676 1 Cs pz + 80 -0.161675 1 Cs px 82 -0.125216 1 Cs pz - Vector 46 Occ=0.000000D+00 E= 1.639600D-01 - MO Center= -1.0D-09, 2.5D-10, -1.7D-09, r^2= 1.1D+01 + Vector 46 Occ=0.000000D+00 E= 1.639599D-01 + MO Center= 1.7D-10, 1.4D-09, 2.7D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.903444 1 Cs d 0 170 -0.726732 1 Cs d 0 - 166 -0.564625 1 Cs d 1 171 0.454186 1 Cs d 1 - 163 -0.347592 1 Cs d -2 164 -0.318351 1 Cs d -1 - 168 0.279604 1 Cs d -2 169 0.256083 1 Cs d -1 - 167 -0.152065 1 Cs d 2 155 0.121734 1 Cs d 0 + 164 0.832705 1 Cs d -1 165 0.803849 1 Cs d 0 + 169 -0.669831 1 Cs d -1 170 -0.646618 1 Cs d 0 + 166 -0.183754 1 Cs d 1 171 0.147812 1 Cs d 1 + 154 0.112203 1 Cs d -1 159 0.110974 1 Cs d -1 + 155 0.108315 1 Cs d 0 160 0.107128 1 Cs d 0 - Vector 47 Occ=0.000000D+00 E= 1.639600D-01 - MO Center= -1.1D-09, -7.4D-11, -1.7D-09, r^2= 1.1D+01 + Vector 47 Occ=0.000000D+00 E= 1.639599D-01 + MO Center= -1.3D-09, 2.0D-09, -4.8D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.906082 1 Cs d 1 171 -0.728854 1 Cs d 1 - 167 -0.622776 1 Cs d 2 172 0.500962 1 Cs d 2 - 165 0.386922 1 Cs d 0 170 -0.311241 1 Cs d 0 - 164 -0.123625 1 Cs d -1 156 0.122090 1 Cs d 1 - 161 0.120752 1 Cs d 1 169 0.099444 1 Cs d -1 + 167 1.017039 1 Cs d 2 172 -0.818109 1 Cs d 2 + 166 -0.419353 1 Cs d 1 163 -0.389561 1 Cs d -2 + 171 0.337329 1 Cs d 1 168 0.313364 1 Cs d -2 + 157 0.137041 1 Cs d 2 162 0.135540 1 Cs d 2 + 164 -0.123790 1 Cs d -1 169 0.099577 1 Cs d -1 - Vector 48 Occ=0.000000D+00 E= 1.639600D-01 - MO Center= 1.1D-10, -2.7D-09, -1.8D-09, r^2= 1.1D+01 + Vector 48 Occ=0.000000D+00 E= 1.639599D-01 + MO Center= -6.0D-10, 1.3D-09, -1.4D-09, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.723759 1 Cs d -2 164 0.716829 1 Cs d -1 - 168 -0.582193 1 Cs d -2 169 -0.576619 1 Cs d -1 - 165 0.567065 1 Cs d 0 170 -0.456149 1 Cs d 0 - 167 0.143924 1 Cs d 2 172 -0.115773 1 Cs d 2 - 153 0.097523 1 Cs d -2 154 0.096589 1 Cs d -1 + 163 0.794905 1 Cs d -2 168 -0.639424 1 Cs d -2 + 167 0.479390 1 Cs d 2 165 -0.448166 1 Cs d 0 + 164 0.439516 1 Cs d -1 172 -0.385623 1 Cs d 2 + 170 0.360506 1 Cs d 0 166 0.352967 1 Cs d 1 + 169 -0.353548 1 Cs d -1 171 -0.283928 1 Cs d 1 - Vector 49 Occ=0.000000D+00 E= 1.639600D-01 - MO Center= 1.4D-09, -2.7D-09, -7.8D-10, r^2= 1.1D+01 + Vector 49 Occ=0.000000D+00 E= 1.639599D-01 + MO Center= 2.4D-10, 6.5D-10, 3.0D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.852551 1 Cs d -2 164 -0.722991 1 Cs d -1 - 168 -0.685794 1 Cs d -2 169 0.581575 1 Cs d -1 - 167 -0.295576 1 Cs d 2 172 0.237762 1 Cs d 2 - 166 -0.186370 1 Cs d 1 171 0.149917 1 Cs d 1 - 153 0.114877 1 Cs d -2 158 0.113618 1 Cs d -2 + 166 0.852965 1 Cs d 1 171 -0.686128 1 Cs d 1 + 165 0.602420 1 Cs d 0 170 -0.484589 1 Cs d 0 + 164 -0.424622 1 Cs d -1 169 0.341567 1 Cs d -1 + 167 0.330943 1 Cs d 2 172 -0.266211 1 Cs d 2 + 156 0.114933 1 Cs d 1 161 0.113674 1 Cs d 1 - Vector 50 Occ=0.000000D+00 E= 1.639600D-01 - MO Center= 5.1D-10, -3.6D-09, -1.5D-09, r^2= 1.1D+01 + Vector 50 Occ=0.000000D+00 E= 1.639599D-01 + MO Center= -1.9D-09, 2.1D-09, 7.2D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.928036 1 Cs d 2 172 -0.746514 1 Cs d 2 - 164 -0.476565 1 Cs d -1 166 0.453242 1 Cs d 1 - 169 0.383350 1 Cs d -1 171 -0.364589 1 Cs d 1 - 165 0.290130 1 Cs d 0 170 -0.233382 1 Cs d 0 - 157 0.125048 1 Cs d 2 162 0.123678 1 Cs d 2 + 163 0.771973 1 Cs d -2 168 -0.620977 1 Cs d -2 + 166 -0.564397 1 Cs d 1 164 -0.545988 1 Cs d -1 + 171 0.454002 1 Cs d 1 169 0.439194 1 Cs d -1 + 165 0.409108 1 Cs d 0 170 -0.329088 1 Cs d 0 + 153 0.104020 1 Cs d -2 158 0.102880 1 Cs d -2 - Vector 51 Occ=0.000000D+00 E= 2.966019D-01 - MO Center= 2.5D-10, -6.8D-10, -4.6D-10, r^2= 7.9D+00 + Vector 51 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= 1.3D-11, 3.9D-10, -8.0D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 0.566660 1 Cs f -1 200 0.545392 1 Cs f 3 - 198 0.493635 1 Cs f 1 195 0.365019 1 Cs f -2 - 197 0.320378 1 Cs f 0 194 0.269746 1 Cs f -3 - 199 0.190666 1 Cs f 2 189 -0.100351 1 Cs f -1 - 193 -0.096584 1 Cs f 3 191 -0.087419 1 Cs f 1 + 196 0.854856 1 Cs f -1 198 -0.517378 1 Cs f 1 + 194 0.339225 1 Cs f -3 197 -0.228618 1 Cs f 0 + 200 0.179225 1 Cs f 3 189 -0.151388 1 Cs f -1 + 199 0.096396 1 Cs f 2 191 0.091623 1 Cs f 1 + 182 0.075684 1 Cs f -1 187 -0.060074 1 Cs f -3 - Vector 52 Occ=0.000000D+00 E= 2.966019D-01 - MO Center= -4.1D-10, -5.5D-10, -4.5D-10, r^2= 7.9D+00 + Vector 52 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= -2.0D-10, 5.8D-10, -1.5D-10, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 0.744486 1 Cs f -1 198 -0.572470 1 Cs f 1 - 200 -0.480203 1 Cs f 3 195 0.213005 1 Cs f -2 - 194 0.163190 1 Cs f -3 189 -0.131842 1 Cs f -1 - 199 0.130479 1 Cs f 2 191 0.101380 1 Cs f 1 - 193 0.085040 1 Cs f 3 197 -0.075000 1 Cs f 0 + 199 0.791150 1 Cs f 2 195 0.510398 1 Cs f -2 + 197 0.412054 1 Cs f 0 198 -0.252090 1 Cs f 1 + 200 -0.221823 1 Cs f 3 194 -0.195533 1 Cs f -3 + 192 -0.140106 1 Cs f 2 188 -0.090387 1 Cs f -2 + 190 -0.072971 1 Cs f 0 185 0.070044 1 Cs f 2 - Vector 53 Occ=0.000000D+00 E= 2.966019D-01 - MO Center= 1.3D-11, -3.0D-10, -5.4D-10, r^2= 7.9D+00 + Vector 53 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= -4.8D-11, 1.6D-10, -1.4D-10, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.610835 1 Cs f 2 200 0.544138 1 Cs f 3 - 197 -0.472154 1 Cs f 0 198 -0.442428 1 Cs f 1 - 195 0.263726 1 Cs f -2 196 -0.195860 1 Cs f -1 - 192 -0.108174 1 Cs f 2 194 -0.106944 1 Cs f -3 - 193 -0.096362 1 Cs f 3 190 0.083615 1 Cs f 0 + 197 0.866173 1 Cs f 0 200 0.527640 1 Cs f 3 + 195 -0.349609 1 Cs f -2 198 -0.171635 1 Cs f 1 + 190 -0.153392 1 Cs f 0 199 -0.145329 1 Cs f 2 + 193 -0.093441 1 Cs f 3 183 0.076686 1 Cs f 0 + 188 0.061913 1 Cs f -2 194 -0.053989 1 Cs f -3 - Vector 54 Occ=0.000000D+00 E= 2.966019D-01 - MO Center= 1.7D-10, -3.3D-10, -2.7D-10, r^2= 7.9D+00 + Vector 54 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= -3.9D-10, 4.6D-10, -9.9D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 195 0.922896 1 Cs f -2 196 -0.410850 1 Cs f -1 - 199 -0.317418 1 Cs f 2 194 0.199020 1 Cs f -3 - 200 -0.170582 1 Cs f 3 188 -0.163437 1 Cs f -2 - 197 0.106069 1 Cs f 0 181 0.081708 1 Cs f -2 - 198 -0.077332 1 Cs f 1 189 0.072758 1 Cs f -1 + 194 0.902630 1 Cs f -3 196 -0.441805 1 Cs f -1 + 195 0.330744 1 Cs f -2 198 -0.223081 1 Cs f 1 + 187 -0.159848 1 Cs f -3 197 0.141462 1 Cs f 0 + 199 -0.133854 1 Cs f 2 180 0.079914 1 Cs f -3 + 189 0.078240 1 Cs f -1 188 -0.058572 1 Cs f -2 - Vector 55 Occ=0.000000D+00 E= 2.966019D-01 - MO Center= 2.1D-13, -5.2D-10, -2.8D-10, r^2= 7.9D+00 + Vector 55 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= -1.1D-10, 4.4D-10, 2.4D-10, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 194 0.754802 1 Cs f -3 197 -0.724354 1 Cs f 0 - 199 -0.221195 1 Cs f 2 198 0.215748 1 Cs f 1 - 187 -0.133669 1 Cs f -3 195 -0.130807 1 Cs f -2 - 190 0.128277 1 Cs f 0 180 0.066826 1 Cs f -3 - 183 -0.064130 1 Cs f 0 192 0.039172 1 Cs f 2 + 200 0.780451 1 Cs f 3 195 0.646610 1 Cs f -2 + 194 -0.288361 1 Cs f -3 197 -0.253301 1 Cs f 0 + 199 -0.143872 1 Cs f 2 193 -0.138211 1 Cs f 3 + 188 -0.114509 1 Cs f -2 196 -0.108206 1 Cs f -1 + 186 0.069097 1 Cs f 3 181 0.057247 1 Cs f -2 - Vector 56 Occ=0.000000D+00 E= 2.966019D-01 - MO Center= 2.2D-11, -4.1D-10, -3.5D-10, r^2= 7.9D+00 + Vector 56 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= -3.1D-10, 3.0D-10, 2.6D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 194 0.684689 1 Cs f -3 197 0.583027 1 Cs f 0 - 198 -0.431142 1 Cs f 1 195 -0.291632 1 Cs f -2 - 196 -0.281527 1 Cs f -1 199 0.172237 1 Cs f 2 - 200 0.136576 1 Cs f 3 187 -0.121253 1 Cs f -3 - 190 -0.103249 1 Cs f 0 191 0.076352 1 Cs f 1 + 199 0.653698 1 Cs f 2 195 -0.533788 1 Cs f -2 + 200 0.439190 1 Cs f 3 196 -0.378757 1 Cs f -1 + 197 -0.361899 1 Cs f 0 194 0.131682 1 Cs f -3 + 192 -0.115764 1 Cs f 2 198 -0.101595 1 Cs f 1 + 188 0.094529 1 Cs f -2 193 -0.077777 1 Cs f 3 - Vector 57 Occ=0.000000D+00 E= 2.966019D-01 - MO Center= -1.1D-10, -4.5D-10, -4.1D-10, r^2= 7.9D+00 + Vector 57 Occ=0.000000D+00 E= 2.966017D-01 + MO Center= -2.2D-10, 3.2D-10, 7.1D-12, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.775489 1 Cs f 2 200 -0.578988 1 Cs f 3 - 198 0.449085 1 Cs f 1 196 -0.212923 1 Cs f -1 - 192 -0.137333 1 Cs f 2 194 0.135145 1 Cs f -3 - 193 0.102534 1 Cs f 3 191 -0.079529 1 Cs f 1 - 195 0.071900 1 Cs f -2 185 0.068658 1 Cs f 2 + 198 0.886654 1 Cs f 1 194 0.368475 1 Cs f -3 + 196 0.351024 1 Cs f -1 199 0.291478 1 Cs f 2 + 200 0.212822 1 Cs f 3 191 -0.157019 1 Cs f 1 + 197 0.140615 1 Cs f 0 195 0.109797 1 Cs f -2 + 184 0.078500 1 Cs f 1 187 -0.065254 1 Cs f -3 - Vector 58 Occ=0.000000D+00 E= 3.764673D-01 - MO Center= 1.9D-11, 1.0D-09, 8.7D-10, r^2= 1.5D+01 + Vector 58 Occ=0.000000D+00 E= 3.764671D-01 + MO Center= 2.9D-10, -7.1D-10, 1.0D-10, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 6.755036 1 Cs s 28 -6.233714 1 Cs s - 29 3.825467 1 Cs s 26 -3.724727 1 Cs s + 27 6.755036 1 Cs s 28 -6.233715 1 Cs s + 29 3.825468 1 Cs s 26 -3.724726 1 Cs s 30 -1.769418 1 Cs s 25 0.621741 1 Cs s - 23 0.561535 1 Cs s 31 0.497083 1 Cs s + 23 0.561534 1 Cs s 31 0.497083 1 Cs s 22 -0.245762 1 Cs s 24 -0.145366 1 Cs s Vector 59 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= -8.2D-11, 1.2D-10, 1.5D-10, r^2= 6.8D+00 + MO Center= 2.2D-11, -5.8D-11, -2.4D-11, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 1.217239 1 Cs d -1 159 -1.050048 1 Cs d -1 - 166 0.681023 1 Cs d 1 161 -0.587482 1 Cs d 1 - 165 -0.545643 1 Cs d 0 169 -0.523335 1 Cs d -1 - 160 0.470697 1 Cs d 0 171 -0.292796 1 Cs d 1 - 163 -0.288356 1 Cs d -2 158 0.248750 1 Cs d -2 + 164 1.167079 1 Cs d -1 159 -1.006777 1 Cs d -1 + 163 0.684027 1 Cs d -2 165 0.648151 1 Cs d 0 + 158 -0.590073 1 Cs d -2 160 -0.559126 1 Cs d 0 + 169 -0.501769 1 Cs d -1 168 -0.294088 1 Cs d -2 + 170 -0.278664 1 Cs d 0 167 -0.262635 1 Cs d 2 Vector 60 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= 1.2D-10, 1.4D-10, 1.7D-10, r^2= 6.8D+00 + MO Center= -2.1D-11, -2.8D-11, -3.4D-12, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 1.110893 1 Cs d 1 161 -0.958308 1 Cs d 1 - 164 -0.729315 1 Cs d -1 163 -0.666568 1 Cs d -2 - 159 0.629141 1 Cs d -1 158 0.575013 1 Cs d -2 - 171 -0.477613 1 Cs d 1 167 -0.354790 1 Cs d 2 - 169 0.313559 1 Cs d -1 162 0.306058 1 Cs d 2 + 163 1.305108 1 Cs d -2 158 -1.125848 1 Cs d -2 + 165 -0.623332 1 Cs d 0 168 -0.561113 1 Cs d -2 + 160 0.537715 1 Cs d 0 164 -0.339424 1 Cs d -1 + 166 0.306488 1 Cs d 1 159 0.292803 1 Cs d -1 + 170 0.267993 1 Cs d 0 161 -0.264391 1 Cs d 1 Vector 61 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= 4.1D-11, 1.9D-10, 2.3D-11, r^2= 6.8D+00 + MO Center= 6.7D-11, -9.7D-12, -1.0D-11, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 1.186840 1 Cs d 2 162 -1.023824 1 Cs d 2 - 163 -0.913590 1 Cs d -2 158 0.788106 1 Cs d -2 - 172 -0.510265 1 Cs d 2 168 0.392785 1 Cs d -2 - 166 -0.262878 1 Cs d 1 161 0.226771 1 Cs d 1 - 164 -0.138169 1 Cs d -1 147 0.136873 1 Cs d 2 + 166 1.314929 1 Cs d 1 161 -1.134320 1 Cs d 1 + 171 -0.565335 1 Cs d 1 164 0.488410 1 Cs d -1 + 159 -0.421325 1 Cs d -1 165 -0.395611 1 Cs d 0 + 160 0.341272 1 Cs d 0 167 -0.332052 1 Cs d 2 + 163 -0.321827 1 Cs d -2 162 0.286443 1 Cs d 2 Vector 62 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= 2.0D-11, 1.2D-10, 6.5D-11, r^2= 6.8D+00 + MO Center= -1.6D-11, -5.0D-11, -1.9D-11, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.941365 1 Cs d -2 167 0.841787 1 Cs d 2 - 158 -0.812066 1 Cs d -2 162 -0.726165 1 Cs d 2 - 166 0.589926 1 Cs d 1 161 -0.508898 1 Cs d 1 - 165 -0.485606 1 Cs d 0 160 0.418907 1 Cs d 0 - 168 -0.404727 1 Cs d -2 164 -0.399151 1 Cs d -1 + 165 1.095725 1 Cs d 0 160 -0.945224 1 Cs d 0 + 166 0.699623 1 Cs d 1 167 0.640231 1 Cs d 2 + 161 -0.603528 1 Cs d 1 162 -0.552294 1 Cs d 2 + 170 -0.471092 1 Cs d 0 164 -0.466200 1 Cs d -1 + 159 0.402166 1 Cs d -1 171 -0.300793 1 Cs d 1 Vector 63 Occ=0.000000D+00 E= 4.533475D-01 - MO Center= -6.7D-11, 1.3D-10, 2.0D-10, r^2= 6.8D+00 + MO Center= 4.4D-11, -4.3D-11, 4.5D-11, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 1.340203 1 Cs d 0 160 -1.156122 1 Cs d 0 - 170 -0.576201 1 Cs d 0 166 0.472153 1 Cs d 1 - 161 -0.407302 1 Cs d 1 164 0.382016 1 Cs d -1 - 159 -0.329545 1 Cs d -1 163 0.299403 1 Cs d -2 - 167 0.288564 1 Cs d 2 158 -0.258279 1 Cs d -2 + 167 1.308381 1 Cs d 2 162 -1.128671 1 Cs d 2 + 164 0.636202 1 Cs d -1 172 -0.562520 1 Cs d 2 + 159 -0.548818 1 Cs d -1 165 -0.414917 1 Cs d 0 + 160 0.357927 1 Cs d 0 169 -0.273526 1 Cs d -1 + 163 -0.206282 1 Cs d -2 158 0.177948 1 Cs d -2 - Vector 64 Occ=0.000000D+00 E= 4.992022D-01 - MO Center= 3.2D-11, -2.1D-09, -1.2D-09, r^2= 1.0D+01 + Vector 64 Occ=0.000000D+00 E= 4.992020D-01 + MO Center= -9.4D-10, 7.3D-10, -1.9D-11, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 3.163185 1 Cs py 90 -2.501684 1 Cs py - 84 -1.777807 1 Cs py 88 1.570735 1 Cs pz - 93 1.260727 1 Cs py 91 -1.242255 1 Cs pz - 85 -0.882801 1 Cs pz 94 0.626036 1 Cs pz - 96 -0.387734 1 Cs py 75 0.262940 1 Cs py + 86 3.103597 1 Cs px 89 -2.454557 1 Cs px + 83 -1.744316 1 Cs px 87 -1.686755 1 Cs py + 90 1.334012 1 Cs py 92 1.236978 1 Cs px + 84 0.948008 1 Cs py 93 -0.672278 1 Cs py + 95 -0.380430 1 Cs px 74 0.257987 1 Cs px - Vector 65 Occ=0.000000D+00 E= 4.992022D-01 - MO Center= 2.0D-10, -2.4D-10, -5.1D-10, r^2= 1.0D+01 + Vector 65 Occ=0.000000D+00 E= 4.992020D-01 + MO Center= -5.2D-12, 5.5D-10, -4.5D-10, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -2.389357 1 Cs pz 86 2.289303 1 Cs px - 91 1.889683 1 Cs pz 89 -1.810552 1 Cs px - 85 1.342892 1 Cs pz 83 -1.286658 1 Cs px - 87 1.236000 1 Cs py 90 -0.977521 1 Cs py - 94 -0.952308 1 Cs pz 92 0.912430 1 Cs px + 88 2.921748 1 Cs pz 91 -2.310737 1 Cs pz + 87 -1.749486 1 Cs py 85 -1.642112 1 Cs pz + 90 1.383624 1 Cs py 94 1.164500 1 Cs pz + 84 0.983264 1 Cs py 86 -0.938254 1 Cs px + 89 0.742041 1 Cs px 93 -0.697280 1 Cs py - Vector 66 Occ=0.000000D+00 E= 4.992022D-01 - MO Center= -2.7D-10, -2.5D-10, -5.0D-10, r^2= 1.0D+01 + Vector 66 Occ=0.000000D+00 E= 4.992020D-01 + MO Center= 6.3D-11, 6.7D-10, 2.7D-10, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 2.689246 1 Cs px 89 -2.126857 1 Cs px - 88 2.073981 1 Cs pz 91 -1.640259 1 Cs pz - 83 -1.511438 1 Cs px 85 -1.165640 1 Cs pz - 92 1.071833 1 Cs px 87 -0.971697 1 Cs py - 94 0.826611 1 Cs pz 90 0.768490 1 Cs py + 87 2.563550 1 Cs py 90 -2.027447 1 Cs py + 88 1.985156 1 Cs pz 91 -1.570010 1 Cs pz + 84 -1.440793 1 Cs py 86 1.401785 1 Cs px + 85 -1.115718 1 Cs pz 89 -1.108637 1 Cs px + 93 1.021735 1 Cs py 83 -0.787846 1 Cs px - Vector 67 Occ=0.000000D+00 E= 7.480759D-01 - MO Center= 2.6D-11, 6.7D-11, -1.6D-11, r^2= 3.5D+00 + Vector 67 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= -2.6D-11, -1.4D-11, 6.8D-12, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.937310 1 Cs f 1 188 0.546986 1 Cs f -2 - 198 -0.540833 1 Cs f 1 192 0.373533 1 Cs f 2 - 189 0.332660 1 Cs f -1 195 -0.315614 1 Cs f -2 - 199 -0.215531 1 Cs f 2 193 -0.194525 1 Cs f 3 - 196 -0.191947 1 Cs f -1 177 0.152632 1 Cs f 1 + 190 0.818332 1 Cs f 0 192 -0.498192 1 Cs f 2 + 197 -0.472182 1 Cs f 0 187 -0.462437 1 Cs f -3 + 193 -0.401635 1 Cs f 3 191 0.312854 1 Cs f 1 + 199 0.287460 1 Cs f 2 194 0.266829 1 Cs f -3 + 189 -0.265429 1 Cs f -1 200 0.231746 1 Cs f 3 - Vector 68 Occ=0.000000D+00 E= 7.480759D-01 - MO Center= -1.4D-11, -1.2D-10, -1.0D-10, r^2= 3.5D+00 + Vector 68 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= -1.4D-11, 3.0D-11, -5.5D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.856215 1 Cs f 2 189 -0.677224 1 Cs f -1 - 199 -0.494041 1 Cs f 2 190 0.477301 1 Cs f 0 - 196 0.390762 1 Cs f -1 197 -0.275405 1 Cs f 0 - 188 -0.176193 1 Cs f -2 178 0.139427 1 Cs f 2 - 187 0.113108 1 Cs f -3 175 -0.110280 1 Cs f -1 + 188 0.833032 1 Cs f -2 187 0.587160 1 Cs f -3 + 193 -0.505978 1 Cs f 3 195 -0.480664 1 Cs f -2 + 194 -0.338795 1 Cs f -3 200 0.291952 1 Cs f 3 + 189 -0.271871 1 Cs f -1 191 0.234477 1 Cs f 1 + 192 -0.175216 1 Cs f 2 196 0.156871 1 Cs f -1 - Vector 69 Occ=0.000000D+00 E= 7.480759D-01 - MO Center= -1.2D-11, -3.9D-11, -2.3D-11, r^2= 3.5D+00 + Vector 69 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= -4.1D-11, -1.5D-11, -1.2D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 -0.646482 1 Cs f 0 187 0.637342 1 Cs f -3 - 189 -0.560049 1 Cs f -1 188 0.399623 1 Cs f -2 - 193 -0.389213 1 Cs f 3 197 0.373024 1 Cs f 0 - 194 -0.367750 1 Cs f -3 196 0.323151 1 Cs f -1 - 195 -0.230585 1 Cs f -2 200 0.224578 1 Cs f 3 + 191 0.843142 1 Cs f 1 187 -0.543779 1 Cs f -3 + 190 -0.542412 1 Cs f 0 198 -0.486498 1 Cs f 1 + 192 0.348439 1 Cs f 2 194 0.313764 1 Cs f -3 + 197 0.312975 1 Cs f 0 199 -0.201051 1 Cs f 2 + 193 -0.160617 1 Cs f 3 189 -0.141750 1 Cs f -1 - Vector 70 Occ=0.000000D+00 E= 7.480759D-01 - MO Center= 1.4D-11, 3.7D-11, -2.4D-11, r^2= 3.5D+00 + Vector 70 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= -2.1D-12, 5.2D-11, -2.2D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.844327 1 Cs f 0 187 0.572685 1 Cs f -3 - 192 -0.502770 1 Cs f 2 197 -0.487182 1 Cs f 0 - 188 0.380456 1 Cs f -2 194 -0.330443 1 Cs f -3 - 199 0.290101 1 Cs f 2 195 -0.219525 1 Cs f -2 - 193 0.161488 1 Cs f 3 176 0.137491 1 Cs f 0 + 193 0.950420 1 Cs f 3 200 -0.548398 1 Cs f 3 + 192 -0.535943 1 Cs f 2 191 0.408313 1 Cs f 1 + 199 0.309242 1 Cs f 2 189 -0.249324 1 Cs f -1 + 198 -0.235599 1 Cs f 1 188 0.197281 1 Cs f -2 + 179 0.154767 1 Cs f 3 196 0.143862 1 Cs f -1 - Vector 71 Occ=0.000000D+00 E= 7.480759D-01 - MO Center= -8.0D-11, -9.5D-11, -1.6D-11, r^2= 3.5D+00 + Vector 71 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= -3.4D-11, 5.9D-11, -1.4D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.799771 1 Cs f 3 189 -0.620886 1 Cs f -1 - 191 0.524058 1 Cs f 1 200 -0.461473 1 Cs f 3 - 196 0.358255 1 Cs f -1 198 -0.302385 1 Cs f 1 - 192 -0.282231 1 Cs f 2 187 -0.228108 1 Cs f -3 - 190 -0.190644 1 Cs f 0 199 0.162849 1 Cs f 2 + 189 0.894950 1 Cs f -1 188 0.583999 1 Cs f -2 + 196 -0.516391 1 Cs f -1 190 0.391067 1 Cs f 0 + 195 -0.336971 1 Cs f -2 192 0.236309 1 Cs f 2 + 197 -0.225648 1 Cs f 0 191 0.215221 1 Cs f 1 + 187 -0.193480 1 Cs f -3 193 0.183237 1 Cs f 3 - Vector 72 Occ=0.000000D+00 E= 7.480759D-01 - MO Center= -1.4D-11, -6.2D-11, -8.7D-11, r^2= 3.5D+00 + Vector 72 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= 2.0D-12, 2.4D-11, 4.5D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.787661 1 Cs f -2 193 0.570230 1 Cs f 3 - 191 -0.547894 1 Cs f 1 195 -0.454485 1 Cs f -2 - 192 0.401533 1 Cs f 2 200 -0.329026 1 Cs f 3 - 198 0.316138 1 Cs f 1 199 -0.231687 1 Cs f 2 - 189 0.158381 1 Cs f -1 187 -0.134897 1 Cs f -3 + 187 0.733481 1 Cs f -3 191 0.621659 1 Cs f 1 + 188 -0.614404 1 Cs f -2 194 -0.423223 1 Cs f -3 + 198 -0.358701 1 Cs f 1 195 0.354515 1 Cs f -2 + 189 0.345770 1 Cs f -1 196 -0.199511 1 Cs f -1 + 190 0.185998 1 Cs f 0 173 0.119441 1 Cs f -3 - Vector 73 Occ=0.000000D+00 E= 7.480759D-01 - MO Center= 7.8D-11, -8.3D-11, 2.8D-11, r^2= 3.5D+00 + Vector 73 Occ=0.000000D+00 E= 7.480757D-01 + MO Center= 1.9D-11, 6.1D-11, 3.4D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.805838 1 Cs f -3 193 0.532998 1 Cs f 3 - 194 -0.464973 1 Cs f -3 188 -0.461205 1 Cs f -2 - 189 0.413778 1 Cs f -1 200 -0.307543 1 Cs f 3 - 192 0.297520 1 Cs f 2 195 0.266118 1 Cs f -2 - 196 -0.238753 1 Cs f -1 190 -0.233412 1 Cs f 0 + 192 0.851087 1 Cs f 2 189 -0.566552 1 Cs f -1 + 190 0.549898 1 Cs f 0 199 -0.491082 1 Cs f 2 + 196 0.326904 1 Cs f -1 197 -0.317294 1 Cs f 0 + 193 0.276525 1 Cs f 3 187 0.170644 1 Cs f -3 + 200 -0.159557 1 Cs f 3 178 0.138592 1 Cs f 2 Vector 74 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -2.2D-11, -6.5D-11, -1.1D-10, r^2= 2.9D+00 + MO Center= -2.7D-11, 2.0D-11, 6.6D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 214 0.673049 1 Cs g 0 211 0.453909 1 Cs g -3 - 215 0.380100 1 Cs g 1 210 0.233301 1 Cs g -4 - 217 -0.228852 1 Cs g 3 213 0.192093 1 Cs g -1 - 218 0.182148 1 Cs g 4 216 -0.113854 1 Cs g 2 - 212 0.041951 1 Cs g -2 + 214 0.779675 1 Cs g 0 216 -0.374505 1 Cs g 2 + 210 -0.254467 1 Cs g -4 213 0.251978 1 Cs g -1 + 218 0.194174 1 Cs g 4 212 -0.182958 1 Cs g -2 + 217 -0.141019 1 Cs g 3 215 -0.138472 1 Cs g 1 + 211 -0.092069 1 Cs g -3 Vector 75 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= 3.0D-11, -1.1D-10, -5.1D-12, r^2= 2.9D+00 + MO Center= -4.0D-11, 1.0D-10, -1.0D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 218 0.704370 1 Cs g 4 210 -0.452451 1 Cs g -4 - 215 -0.336505 1 Cs g 1 212 -0.293447 1 Cs g -2 - 211 0.280433 1 Cs g -3 213 -0.113810 1 Cs g -1 - 216 0.048514 1 Cs g 2 217 -0.025710 1 Cs g 3 + 216 0.584738 1 Cs g 2 210 0.506902 1 Cs g -4 + 211 -0.422103 1 Cs g -3 212 -0.272173 1 Cs g -2 + 218 0.266581 1 Cs g 4 214 0.260622 1 Cs g 0 + 213 0.052693 1 Cs g -1 217 0.041777 1 Cs g 3 Vector 76 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= 6.7D-12, -9.6D-11, -7.8D-11, r^2= 2.9D+00 + MO Center= -5.7D-11, 1.1D-10, 1.3D-13, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 216 0.695061 1 Cs g 2 210 0.529126 1 Cs g -4 - 215 -0.362021 1 Cs g 1 211 0.200339 1 Cs g -3 - 217 0.193503 1 Cs g 3 213 0.126396 1 Cs g -1 - 218 0.079587 1 Cs g 4 212 0.031309 1 Cs g -2 + 212 0.560850 1 Cs g -2 218 -0.490163 1 Cs g 4 + 211 -0.381891 1 Cs g -3 210 0.340123 1 Cs g -4 + 214 0.293096 1 Cs g 0 216 -0.204271 1 Cs g 2 + 213 -0.194856 1 Cs g -1 217 0.101109 1 Cs g 3 + 215 -0.054281 1 Cs g 1 Vector 77 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= 2.5D-11, -9.1D-11, -6.2D-11, r^2= 2.9D+00 + MO Center= 1.4D-12, 4.9D-11, -1.3D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 217 0.627948 1 Cs g 3 212 -0.528609 1 Cs g -2 - 211 0.280515 1 Cs g -3 215 0.276591 1 Cs g 1 - 213 0.250940 1 Cs g -1 214 -0.224581 1 Cs g 0 - 216 -0.200069 1 Cs g 2 210 0.099635 1 Cs g -4 - 218 -0.052986 1 Cs g 4 + 212 0.617749 1 Cs g -2 215 -0.478605 1 Cs g 1 + 213 0.422672 1 Cs g -1 218 0.322254 1 Cs g 4 + 216 0.271052 1 Cs g 2 210 -0.113764 1 Cs g -4 + 217 -0.095021 1 Cs g 3 214 -0.079415 1 Cs g 0 Vector 78 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -4.3D-11, -1.2D-10, -1.6D-10, r^2= 2.9D+00 + MO Center= -3.0D-11, 5.7D-11, -3.4D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 213 0.765965 1 Cs g -1 215 -0.486802 1 Cs g 1 - 216 -0.369350 1 Cs g 2 217 -0.153719 1 Cs g 3 - 211 -0.074008 1 Cs g -3 210 0.051768 1 Cs g -4 - 212 0.049042 1 Cs g -2 214 -0.028143 1 Cs g 0 + 215 0.706118 1 Cs g 1 212 0.359419 1 Cs g -2 + 211 0.355268 1 Cs g -3 214 0.341275 1 Cs g 0 + 216 0.308213 1 Cs g 2 210 -0.109541 1 Cs g -4 + 213 0.090774 1 Cs g -1 217 0.089144 1 Cs g 3 + 218 0.038177 1 Cs g 4 Vector 79 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -1.8D-11, -1.0D-10, -1.1D-10, r^2= 2.9D+00 + MO Center= -2.5D-11, 1.0D-10, -2.6D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 214 0.646792 1 Cs g 0 217 0.540150 1 Cs g 3 - 211 -0.444388 1 Cs g -3 210 -0.243863 1 Cs g -4 - 215 -0.133274 1 Cs g 1 216 0.077118 1 Cs g 2 - 213 0.056970 1 Cs g -1 218 -0.029009 1 Cs g 4 + 213 0.806624 1 Cs g -1 218 -0.487834 1 Cs g 4 + 210 0.205199 1 Cs g -4 212 -0.192842 1 Cs g -2 + 214 -0.097807 1 Cs g 0 217 0.083608 1 Cs g 3 + 211 0.069048 1 Cs g -3 215 0.069075 1 Cs g 1 + 216 -0.033052 1 Cs g 2 Vector 80 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -4.9D-12, -1.2D-10, -6.3D-11, r^2= 2.9D+00 + MO Center= -6.9D-11, 6.6D-11, -8.8D-12, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 210 0.616983 1 Cs g -4 216 -0.453290 1 Cs g 2 - 213 -0.377870 1 Cs g -1 218 0.344409 1 Cs g 4 - 211 -0.302175 1 Cs g -3 215 -0.175892 1 Cs g 1 - 212 -0.141321 1 Cs g -2 214 0.053107 1 Cs g 0 - 217 0.050239 1 Cs g 3 + 211 0.683305 1 Cs g -3 215 -0.450894 1 Cs g 1 + 210 0.301213 1 Cs g -4 214 0.286369 1 Cs g 0 + 217 0.265909 1 Cs g 3 213 -0.187951 1 Cs g -1 + 216 0.138304 1 Cs g 2 218 -0.135914 1 Cs g 4 + 212 -0.092337 1 Cs g -2 Vector 81 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -8.4D-12, -1.1D-10, -8.7D-11, r^2= 2.9D+00 + MO Center= -3.0D-11, 8.9D-11, -2.3D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 218 0.557033 1 Cs g 4 212 0.552255 1 Cs g -2 - 215 0.385663 1 Cs g 1 214 -0.263284 1 Cs g 0 - 213 0.252911 1 Cs g -1 217 0.242631 1 Cs g 3 - 211 -0.191724 1 Cs g -3 216 0.042129 1 Cs g 2 + 218 0.532238 1 Cs g 4 216 -0.528819 1 Cs g 2 + 210 0.516077 1 Cs g -4 217 0.265145 1 Cs g 3 + 215 0.180745 1 Cs g 1 214 -0.137977 1 Cs g 0 + 213 0.128863 1 Cs g -1 212 0.121892 1 Cs g -2 + 211 0.111234 1 Cs g -3 Vector 82 Occ=0.000000D+00 E= 1.194168D+00 - MO Center= -9.2D-12, -9.1D-11, -1.2D-10, r^2= 2.9D+00 + MO Center= -4.4D-11, 8.4D-11, 2.0D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 212 0.546997 1 Cs g -2 211 0.510471 1 Cs g -3 - 217 0.365412 1 Cs g 3 216 -0.327171 1 Cs g 2 - 215 -0.308905 1 Cs g 1 213 -0.263838 1 Cs g -1 - 218 -0.163949 1 Cs g 4 210 -0.053223 1 Cs g -4 + 217 0.893464 1 Cs g 3 210 -0.365524 1 Cs g -4 + 211 -0.228415 1 Cs g -3 215 -0.063997 1 Cs g 1 + 216 0.053605 1 Cs g 2 212 -0.040428 1 Cs g -2 + 213 0.037467 1 Cs g -1 218 0.032267 1 Cs g 4 Vector 83 Occ=0.000000D+00 E= 1.501296D+00 - MO Center= 1.2D-12, -4.9D-11, -3.5D-11, r^2= 4.7D+00 + MO Center= 2.0D-10, -4.1D-10, 2.9D-12, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 7.556189 1 Cs s 25 -6.846203 1 Cs s - 27 -5.655993 1 Cs s 24 3.404328 1 Cs s + 26 7.556190 1 Cs s 25 -6.846203 1 Cs s + 27 -5.655994 1 Cs s 24 3.404328 1 Cs s 28 3.413190 1 Cs s 29 -1.848753 1 Cs s 30 0.846967 1 Cs s 21 -0.718215 1 Cs s 23 -0.604139 1 Cs s 22 0.432261 1 Cs s Vector 84 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= -2.1D-08, 2.2D-07, 1.5D-07, r^2= 2.7D+00 + MO Center= 3.5D-08, -8.3D-08, 1.2D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 157 1.280809 1 Cs d 2 162 -1.082085 1 Cs d 2 - 156 0.905759 1 Cs d 1 161 -0.765225 1 Cs d 1 - 155 0.757978 1 Cs d 0 160 -0.640373 1 Cs d 0 - 153 -0.594800 1 Cs d -2 167 0.564214 1 Cs d 2 - 158 0.502514 1 Cs d -2 152 -0.429937 1 Cs d 2 + 154 1.506582 1 Cs d -1 159 -1.272828 1 Cs d -1 + 157 1.044248 1 Cs d 2 162 -0.882227 1 Cs d 2 + 164 0.663670 1 Cs d -1 149 -0.505724 1 Cs d -1 + 167 0.460005 1 Cs d 2 152 -0.350529 1 Cs d 2 + 153 -0.305385 1 Cs d -2 158 0.258003 1 Cs d -2 Vector 85 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 7.8D-09, 2.0D-07, 2.2D-07, r^2= 2.7D+00 + MO Center= 2.6D-08, -6.9D-08, -9.9D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 155 1.202166 1 Cs d 0 154 1.166567 1 Cs d -1 - 160 -1.015644 1 Cs d 0 159 -0.985568 1 Cs d -1 - 157 -0.696395 1 Cs d 2 162 0.588345 1 Cs d 2 - 165 0.529570 1 Cs d 0 164 0.513889 1 Cs d -1 - 153 0.410063 1 Cs d -2 150 -0.403539 1 Cs d 0 + 156 1.236751 1 Cs d 1 161 -1.044863 1 Cs d 1 + 155 0.871104 1 Cs d 0 157 0.853368 1 Cs d 2 + 160 -0.735948 1 Cs d 0 162 -0.720963 1 Cs d 2 + 154 -0.677625 1 Cs d -1 159 0.572488 1 Cs d -1 + 166 0.544806 1 Cs d 1 151 -0.415148 1 Cs d 1 Vector 86 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 3.4D-08, 1.7D-07, 1.8D-07, r^2= 2.7D+00 + MO Center= 4.5D-08, -7.6D-08, -1.1D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 156 1.533429 1 Cs d 1 161 -1.295510 1 Cs d 1 - 157 -0.893780 1 Cs d 2 162 0.755106 1 Cs d 2 - 166 0.675496 1 Cs d 1 151 -0.514736 1 Cs d 1 - 155 -0.511838 1 Cs d 0 160 0.432424 1 Cs d 0 - 167 -0.393722 1 Cs d 2 152 0.300021 1 Cs d 2 + 153 1.111431 1 Cs d -2 157 1.091479 1 Cs d 2 + 158 -0.938987 1 Cs d -2 156 -0.919294 1 Cs d 1 + 162 -0.922130 1 Cs d 2 161 0.776661 1 Cs d 1 + 163 0.489600 1 Cs d -2 167 0.480811 1 Cs d 2 + 154 -0.448429 1 Cs d -1 166 -0.404961 1 Cs d 1 Vector 87 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 8.3D-09, 1.9D-07, 1.0D-07, r^2= 2.7D+00 + MO Center= 3.4D-08, -7.1D-08, 1.8D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.711589 1 Cs d -2 158 -1.446027 1 Cs d -2 - 163 0.753978 1 Cs d -2 148 -0.574540 1 Cs d -2 - 157 0.567024 1 Cs d 2 162 -0.479047 1 Cs d 2 - 156 0.451629 1 Cs d 1 161 -0.381556 1 Cs d 1 - 168 -0.277082 1 Cs d -2 167 0.249782 1 Cs d 2 + 153 1.319452 1 Cs d -2 158 -1.114732 1 Cs d -2 + 156 0.992450 1 Cs d 1 161 -0.838466 1 Cs d 1 + 155 -0.662714 1 Cs d 0 163 0.581236 1 Cs d -2 + 160 0.559890 1 Cs d 0 148 -0.442909 1 Cs d -2 + 166 0.437187 1 Cs d 1 154 0.410178 1 Cs d -1 Vector 88 Occ=0.000000D+00 E= 1.582700D+00 - MO Center= 1.0D-08, 1.5D-07, 1.5D-07, r^2= 2.7D+00 + MO Center= 4.6D-08, -6.4D-08, -7.0D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 154 1.404880 1 Cs d -1 159 -1.186905 1 Cs d -1 - 155 -1.086676 1 Cs d 0 160 0.918072 1 Cs d 0 - 164 0.618868 1 Cs d -1 157 0.480985 1 Cs d 2 - 165 -0.478695 1 Cs d 0 149 -0.471585 1 Cs d -1 - 162 -0.406358 1 Cs d 2 150 0.364771 1 Cs d 0 + 155 1.506920 1 Cs d 0 160 -1.273114 1 Cs d 0 + 165 0.663819 1 Cs d 0 153 0.637414 1 Cs d -2 + 154 0.615504 1 Cs d -1 157 -0.568621 1 Cs d 2 + 158 -0.538516 1 Cs d -2 159 -0.520005 1 Cs d -1 + 150 -0.505837 1 Cs d 0 162 0.480396 1 Cs d 2 - Vector 89 Occ=0.000000D+00 E= 1.583037D+00 - MO Center= 3.7D-08, -1.5D-07, -1.6D-07, r^2= 2.0D+00 + Vector 89 Occ=0.000000D+00 E= 1.583036D+00 + MO Center= -3.4D-08, 4.6D-08, 8.7D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.612913 1 Cs f -3 191 -0.599287 1 Cs f 1 - 189 -0.543113 1 Cs f -1 180 -0.536167 1 Cs f -3 - 184 0.524247 1 Cs f 1 182 0.475107 1 Cs f -1 - 192 0.355429 1 Cs f 2 193 -0.339820 1 Cs f 3 - 185 -0.310924 1 Cs f 2 186 0.297269 1 Cs f 3 + 187 0.731596 1 Cs f -3 180 -0.639989 1 Cs f -3 + 189 -0.516656 1 Cs f -1 188 0.488192 1 Cs f -2 + 182 0.451963 1 Cs f -1 181 -0.427063 1 Cs f -2 + 190 -0.416671 1 Cs f 0 183 0.364498 1 Cs f 0 + 194 -0.284763 1 Cs f -3 193 -0.250073 1 Cs f 3 - Vector 90 Occ=0.000000D+00 E= 1.583037D+00 - MO Center= -4.9D-08, 1.1D-08, -8.3D-08, r^2= 2.0D+00 + Vector 90 Occ=0.000000D+00 E= 1.583036D+00 + MO Center= -2.4D-08, 1.4D-08, -1.3D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.684103 1 Cs f 1 188 0.648700 1 Cs f -2 - 184 -0.598443 1 Cs f 1 181 -0.567472 1 Cs f -2 - 190 -0.501265 1 Cs f 0 183 0.438499 1 Cs f 0 - 192 0.392116 1 Cs f 2 185 -0.343017 1 Cs f 2 - 198 -0.266277 1 Cs f 1 195 -0.252497 1 Cs f -2 + 190 0.856942 1 Cs f 0 183 -0.749640 1 Cs f 0 + 187 0.472720 1 Cs f -3 192 -0.420858 1 Cs f 2 + 180 -0.413528 1 Cs f -3 185 0.368160 1 Cs f 2 + 197 -0.333552 1 Cs f 0 189 -0.327402 1 Cs f -1 + 182 0.286406 1 Cs f -1 193 -0.248243 1 Cs f 3 - Vector 91 Occ=0.000000D+00 E= 1.583037D+00 - MO Center= -1.0D-07, -1.4D-07, -1.7D-07, r^2= 2.0D+00 + Vector 91 Occ=0.000000D+00 E= 1.583036D+00 + MO Center= -1.6D-08, 9.2D-08, 8.1D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.841555 1 Cs f -1 182 -0.736179 1 Cs f -1 - 191 -0.517552 1 Cs f 1 188 0.480343 1 Cs f -2 - 184 0.452747 1 Cs f 1 181 -0.420197 1 Cs f -2 - 196 -0.327563 1 Cs f -1 175 -0.234688 1 Cs f -1 - 192 0.234443 1 Cs f 2 190 0.232951 1 Cs f 0 + 189 0.835362 1 Cs f -1 182 -0.730762 1 Cs f -1 + 187 0.706875 1 Cs f -3 180 -0.618363 1 Cs f -3 + 196 -0.325152 1 Cs f -1 192 0.307366 1 Cs f 2 + 194 -0.275141 1 Cs f -3 185 -0.268879 1 Cs f 2 + 175 -0.232961 1 Cs f -1 173 -0.197129 1 Cs f -3 - Vector 92 Occ=0.000000D+00 E= 1.583037D+00 - MO Center= -5.3D-08, -2.3D-07, -8.6D-08, r^2= 2.0D+00 + Vector 92 Occ=0.000000D+00 E= 1.583036D+00 + MO Center= -2.5D-08, 6.0D-08, 6.4D-10, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.956175 1 Cs f 3 186 -0.836447 1 Cs f 3 - 188 0.510188 1 Cs f -2 181 -0.446305 1 Cs f -2 - 200 -0.372177 1 Cs f 3 187 0.336673 1 Cs f -3 - 180 -0.294517 1 Cs f -3 179 -0.266652 1 Cs f 3 - 192 -0.204893 1 Cs f 2 195 -0.198583 1 Cs f -2 + 193 0.737575 1 Cs f 3 186 -0.645219 1 Cs f 3 + 191 0.622247 1 Cs f 1 188 0.609902 1 Cs f -2 + 184 -0.544333 1 Cs f 1 181 -0.533533 1 Cs f -2 + 200 -0.287090 1 Cs f 3 198 -0.242201 1 Cs f 1 + 195 -0.237395 1 Cs f -2 192 -0.215632 1 Cs f 2 - Vector 93 Occ=0.000000D+00 E= 1.583037D+00 - MO Center= 3.2D-08, -2.2D-07, -1.5D-07, r^2= 2.0D+00 + Vector 93 Occ=0.000000D+00 E= 1.583036D+00 + MO Center= -4.6D-08, 9.5D-09, 1.3D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.817153 1 Cs f 2 185 -0.714833 1 Cs f 2 - 190 0.707822 1 Cs f 0 183 -0.619192 1 Cs f 0 - 193 0.330690 1 Cs f 3 199 -0.318065 1 Cs f 2 - 186 -0.289282 1 Cs f 3 197 -0.275510 1 Cs f 0 - 178 -0.227883 1 Cs f 2 191 0.228306 1 Cs f 1 + 191 0.950175 1 Cs f 1 184 -0.831198 1 Cs f 1 + 193 -0.499399 1 Cs f 3 186 0.436867 1 Cs f 3 + 198 -0.369842 1 Cs f 1 190 -0.279301 1 Cs f 0 + 188 -0.274264 1 Cs f -2 177 -0.264979 1 Cs f 1 + 183 0.244328 1 Cs f 0 181 0.239922 1 Cs f -2 - Vector 94 Occ=0.000000D+00 E= 1.583037D+00 - MO Center= 3.9D-08, 1.3D-08, -6.3D-08, r^2= 2.0D+00 + Vector 94 Occ=0.000000D+00 E= 1.583036D+00 + MO Center= -2.0D-08, 8.7D-08, -9.4D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.688972 1 Cs f 0 183 -0.602703 1 Cs f 0 - 192 -0.561033 1 Cs f 2 185 0.490783 1 Cs f 2 - 188 0.481069 1 Cs f -2 181 -0.420831 1 Cs f -2 - 193 -0.346760 1 Cs f 3 187 0.329245 1 Cs f -3 - 186 0.303340 1 Cs f 3 191 0.290708 1 Cs f 1 + 192 0.899364 1 Cs f 2 185 -0.786750 1 Cs f 2 + 190 0.602687 1 Cs f 0 183 -0.527222 1 Cs f 0 + 199 -0.350064 1 Cs f 2 188 0.328981 1 Cs f -2 + 181 -0.287787 1 Cs f -2 187 -0.266160 1 Cs f -3 + 178 -0.250809 1 Cs f 2 197 -0.234587 1 Cs f 0 - Vector 95 Occ=0.000000D+00 E= 1.583037D+00 - MO Center= 5.3D-08, -2.1D-07, -8.8D-08, r^2= 2.0D+00 + Vector 95 Occ=0.000000D+00 E= 1.583036D+00 + MO Center= -2.2D-08, 5.6D-08, -1.0D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.864423 1 Cs f -3 180 -0.756184 1 Cs f -3 - 189 0.548743 1 Cs f -1 182 -0.480032 1 Cs f -1 - 188 -0.412635 1 Cs f -2 181 0.360967 1 Cs f -2 - 191 0.352334 1 Cs f 1 194 -0.336464 1 Cs f -3 - 184 -0.308216 1 Cs f 1 173 -0.241065 1 Cs f -3 + 188 0.719111 1 Cs f -2 193 -0.644068 1 Cs f 3 + 181 -0.629068 1 Cs f -2 186 0.563421 1 Cs f 3 + 189 0.515036 1 Cs f -1 182 -0.450545 1 Cs f -1 + 192 -0.364846 1 Cs f 2 185 0.319162 1 Cs f 2 + 195 -0.279904 1 Cs f -2 200 0.250694 1 Cs f 3 - Vector 96 Occ=0.000000D+00 E= 1.860882D+00 - MO Center= 2.0D-14, -4.5D-12, -4.0D-12, r^2= 3.2D+00 + Vector 96 Occ=0.000000D+00 E= 1.860881D+00 + MO Center= 9.9D-12, 9.4D-12, 1.1D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -2.812502 1 Cs px 80 2.592961 1 Cs px - 86 1.902510 1 Cs px 84 -1.847189 1 Cs py - 81 1.703000 1 Cs py 85 1.678798 1 Cs pz - 82 -1.547753 1 Cs pz 87 1.249527 1 Cs py - 88 -1.135619 1 Cs pz 77 -1.096855 1 Cs px + 83 -2.523775 1 Cs px 85 -2.421751 1 Cs pz + 80 2.326772 1 Cs px 82 2.232713 1 Cs pz + 86 1.707202 1 Cs px 88 1.638188 1 Cs pz + 84 -1.380694 1 Cs py 81 1.272919 1 Cs py + 77 -0.984254 1 Cs px 79 -0.944466 1 Cs pz - Vector 97 Occ=0.000000D+00 E= 1.860882D+00 - MO Center= 1.3D-14, -4.9D-12, -3.8D-12, r^2= 3.2D+00 + Vector 97 Occ=0.000000D+00 E= 1.860881D+00 + MO Center= 3.0D-11, 2.5D-11, -4.6D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -2.857433 1 Cs py 81 2.634385 1 Cs py - 83 2.325840 1 Cs px 80 -2.144288 1 Cs px - 87 1.932904 1 Cs py 86 -1.573310 1 Cs px - 78 -1.114378 1 Cs py 90 -1.053870 1 Cs py - 77 0.907061 1 Cs px 89 0.857810 1 Cs px + 85 -2.869803 1 Cs pz 82 2.645790 1 Cs pz + 83 1.994007 1 Cs px 88 1.941272 1 Cs pz + 80 -1.838357 1 Cs px 84 1.388813 1 Cs py + 86 -1.348842 1 Cs px 81 -1.280404 1 Cs py + 79 -1.119203 1 Cs pz 91 -1.058433 1 Cs pz - Vector 98 Occ=0.000000D+00 E= 1.860882D+00 - MO Center= -3.0D-12, -9.6D-12, -1.4D-11, r^2= 3.2D+00 + Vector 98 Occ=0.000000D+00 E= 1.860881D+00 + MO Center= -2.5D-10, 4.2D-10, 2.6D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -3.279648 1 Cs pz 82 3.023643 1 Cs pz - 88 2.218511 1 Cs pz 84 -1.601126 1 Cs py - 81 1.476145 1 Cs py 79 -1.279039 1 Cs pz - 91 -1.209591 1 Cs pz 87 1.083078 1 Cs py - 83 -0.906056 1 Cs px 80 0.835330 1 Cs px + 84 -3.210221 1 Cs py 81 2.959635 1 Cs py + 87 2.171547 1 Cs py 83 1.948110 1 Cs px + 80 -1.796043 1 Cs px 86 -1.317794 1 Cs px + 78 -1.251963 1 Cs py 90 -1.183985 1 Cs py + 77 0.759749 1 Cs px 89 0.718496 1 Cs px - Vector 99 Occ=0.000000D+00 E= 3.467110D+00 - MO Center= -9.2D-12, 3.0D-11, 7.4D-12, r^2= 1.3D+00 + Vector 99 Occ=0.000000D+00 E= 3.467109D+00 + MO Center= 6.0D-13, -1.1D-11, 6.9D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 186 1.163491 1 Cs f 3 179 -0.985360 1 Cs f 3 - 181 -0.725316 1 Cs f -2 193 -0.628524 1 Cs f 3 - 174 0.614270 1 Cs f -2 184 0.574908 1 Cs f 1 - 177 -0.486889 1 Cs f 1 182 0.397720 1 Cs f -1 - 188 0.391819 1 Cs f -2 183 0.350250 1 Cs f 0 + 182 0.997818 1 Cs f -1 185 0.905693 1 Cs f 2 + 175 -0.845052 1 Cs f -1 178 -0.767031 1 Cs f 2 + 189 -0.539027 1 Cs f -1 180 -0.495213 1 Cs f -3 + 192 -0.489260 1 Cs f 2 173 0.419396 1 Cs f -3 + 184 -0.407849 1 Cs f 1 181 0.369715 1 Cs f -2 - Vector 100 Occ=0.000000D+00 E= 3.467110D+00 - MO Center= -1.9D-12, 1.8D-11, 4.2D-11, r^2= 1.3D+00 + Vector 100 Occ=0.000000D+00 E= 3.467109D+00 + MO Center= 8.7D-12, -1.0D-11, 2.5D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 184 -0.974122 1 Cs f 1 183 0.933742 1 Cs f 0 - 177 0.824983 1 Cs f 1 176 -0.790786 1 Cs f 0 - 181 0.583372 1 Cs f -2 191 0.526226 1 Cs f 1 - 186 0.509493 1 Cs f 3 190 -0.504413 1 Cs f 0 - 174 -0.494058 1 Cs f -2 179 -0.431490 1 Cs f 3 + 183 1.161079 1 Cs f 0 176 -0.983318 1 Cs f 0 + 180 0.799282 1 Cs f -3 181 0.728143 1 Cs f -2 + 173 -0.676911 1 Cs f -3 190 -0.627221 1 Cs f 0 + 174 -0.616664 1 Cs f -2 187 -0.431776 1 Cs f -3 + 188 -0.393347 1 Cs f -2 197 0.207968 1 Cs f 0 - Vector 101 Occ=0.000000D+00 E= 3.467110D+00 - MO Center= 2.0D-12, 4.3D-11, 2.7D-11, r^2= 1.3D+00 + Vector 101 Occ=0.000000D+00 E= 3.467109D+00 + MO Center= 3.5D-12, -6.9D-12, -5.6D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 180 0.898680 1 Cs f -3 183 0.863133 1 Cs f 0 - 185 0.800233 1 Cs f 2 173 -0.761092 1 Cs f -3 - 176 -0.730987 1 Cs f 0 178 -0.677717 1 Cs f 2 - 187 -0.485472 1 Cs f -3 190 -0.466269 1 Cs f 0 - 186 -0.436781 1 Cs f 3 192 -0.432290 1 Cs f 2 + 185 0.923989 1 Cs f 2 178 -0.782526 1 Cs f 2 + 184 0.729698 1 Cs f 1 181 -0.722096 1 Cs f -2 + 186 -0.638949 1 Cs f 3 177 -0.617981 1 Cs f 1 + 174 0.611543 1 Cs f -2 179 0.541126 1 Cs f 3 + 192 -0.499144 1 Cs f 2 191 -0.394187 1 Cs f 1 - Vector 102 Occ=0.000000D+00 E= 3.467110D+00 - MO Center= -1.0D-11, 1.2D-11, 2.8D-11, r^2= 1.3D+00 + Vector 102 Occ=0.000000D+00 E= 3.467109D+00 + MO Center= 2.9D-12, -5.7D-12, -1.0D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 184 0.961436 1 Cs f 1 177 -0.814240 1 Cs f 1 - 185 -0.707742 1 Cs f 2 181 0.612558 1 Cs f -2 - 178 0.599387 1 Cs f 2 182 0.555974 1 Cs f -1 - 174 -0.518775 1 Cs f -2 191 -0.519373 1 Cs f 1 - 175 -0.470854 1 Cs f -1 180 -0.473146 1 Cs f -3 + 181 0.890622 1 Cs f -2 183 -0.841774 1 Cs f 0 + 174 -0.754267 1 Cs f -2 176 0.712898 1 Cs f 0 + 182 -0.562151 1 Cs f -1 188 -0.481119 1 Cs f -2 + 175 0.476086 1 Cs f -1 185 0.461107 1 Cs f 2 + 180 0.455384 1 Cs f -3 190 0.454731 1 Cs f 0 - Vector 103 Occ=0.000000D+00 E= 3.467110D+00 - MO Center= -4.3D-12, 4.0D-11, 2.7D-11, r^2= 1.3D+00 + Vector 103 Occ=0.000000D+00 E= 3.467109D+00 + MO Center= 5.3D-12, -1.0D-11, 8.0D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 182 1.228915 1 Cs f -1 175 -1.040768 1 Cs f -1 - 180 0.687680 1 Cs f -3 189 -0.663866 1 Cs f -1 - 173 -0.582396 1 Cs f -3 185 -0.431069 1 Cs f 2 - 184 -0.404188 1 Cs f 1 187 -0.371488 1 Cs f -3 - 178 0.365072 1 Cs f 2 183 -0.344821 1 Cs f 0 + 184 -0.993261 1 Cs f 1 180 0.931516 1 Cs f -3 + 177 0.841192 1 Cs f 1 173 -0.788900 1 Cs f -3 + 181 -0.730806 1 Cs f -2 174 0.618919 1 Cs f -2 + 191 0.536565 1 Cs f 1 187 -0.503210 1 Cs f -3 + 188 0.394785 1 Cs f -2 182 0.349105 1 Cs f -1 - Vector 104 Occ=0.000000D+00 E= 3.467110D+00 - MO Center= 1.8D-11, 3.7D-11, 2.6D-11, r^2= 1.3D+00 + Vector 104 Occ=0.000000D+00 E= 3.467109D+00 + MO Center= 5.6D-12, -1.2D-11, -2.4D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 1.041422 1 Cs f -2 174 -0.881980 1 Cs f -2 - 186 0.790514 1 Cs f 3 179 -0.669486 1 Cs f 3 - 183 -0.642707 1 Cs f 0 180 0.612502 1 Cs f -3 - 188 -0.562582 1 Cs f -2 176 0.544308 1 Cs f 0 - 173 -0.518728 1 Cs f -3 193 -0.427040 1 Cs f 3 + 186 1.345425 1 Cs f 3 179 -1.139440 1 Cs f 3 + 185 0.802864 1 Cs f 2 193 -0.726806 1 Cs f 3 + 178 -0.679945 1 Cs f 2 192 -0.433712 1 Cs f 2 + 200 0.240987 1 Cs f 3 180 0.225919 1 Cs f -3 + 173 -0.191330 1 Cs f -3 182 -0.155547 1 Cs f -1 - Vector 105 Occ=0.000000D+00 E= 3.467110D+00 - MO Center= 6.9D-12, 3.5D-12, 2.1D-12, r^2= 1.3D+00 + Vector 105 Occ=0.000000D+00 E= 3.467109D+00 + MO Center= 4.1D-12, -1.3D-11, 3.6D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 1.062714 1 Cs f 2 178 -0.900012 1 Cs f 2 - 180 -0.782859 1 Cs f -3 182 0.722042 1 Cs f -1 - 173 0.663003 1 Cs f -3 175 -0.611497 1 Cs f -1 - 192 -0.574084 1 Cs f 2 187 0.422904 1 Cs f -3 - 189 -0.390051 1 Cs f -1 183 -0.386865 1 Cs f 0 + 182 0.978479 1 Cs f -1 175 -0.828673 1 Cs f -1 + 184 0.823050 1 Cs f 1 177 -0.697041 1 Cs f 1 + 180 0.678656 1 Cs f -3 183 -0.626420 1 Cs f 0 + 173 -0.574753 1 Cs f -3 176 0.530515 1 Cs f 0 + 189 -0.528579 1 Cs f -1 191 -0.444616 1 Cs f 1 Vector 106 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= 5.6D-14, -2.9D-13, -8.3D-13, r^2= 5.0D-01 + MO Center= -2.6D-13, 2.1D-12, 1.5D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 206 0.745029 1 Cs g 1 209 -0.420402 1 Cs g 4 - 204 0.311133 1 Cs g -1 201 -0.235091 1 Cs g -4 - 208 -0.232151 1 Cs g 3 203 0.214920 1 Cs g -2 - 202 0.116616 1 Cs g -3 215 -0.109485 1 Cs g 1 - 205 0.102969 1 Cs g 0 207 0.092663 1 Cs g 2 + 202 0.684315 1 Cs g -3 204 0.534814 1 Cs g -1 + 207 0.428315 1 Cs g 2 209 0.217446 1 Cs g 4 + 201 0.129536 1 Cs g -4 211 -0.100562 1 Cs g -3 + 206 0.084832 1 Cs g 1 205 0.078315 1 Cs g 0 + 213 -0.078593 1 Cs g -1 216 -0.062942 1 Cs g 2 Vector 107 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= 2.2D-13, -1.1D-12, -7.5D-13, r^2= 5.0D-01 + MO Center= -6.2D-13, 1.7D-12, -9.1D-14, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 0.542426 1 Cs g -4 204 -0.505357 1 Cs g -1 - 202 -0.490515 1 Cs g -3 206 0.401314 1 Cs g 1 - 208 -0.149154 1 Cs g 3 205 0.148071 1 Cs g 0 - 203 0.120644 1 Cs g -2 210 -0.079711 1 Cs g -4 - 213 0.074264 1 Cs g -1 211 0.072083 1 Cs g -3 + 201 0.857086 1 Cs g -4 207 -0.292716 1 Cs g 2 + 209 0.285856 1 Cs g 4 206 -0.260158 1 Cs g 1 + 204 -0.154184 1 Cs g -1 210 -0.125952 1 Cs g -4 + 203 0.118061 1 Cs g -2 202 0.090958 1 Cs g -3 + 216 0.043016 1 Cs g 2 218 -0.042007 1 Cs g 4 Vector 108 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -7.4D-13, -1.0D-12, -1.2D-12, r^2= 5.0D-01 + MO Center= -6.7D-13, 5.7D-13, 5.0D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 203 0.566779 1 Cs g -2 205 -0.530015 1 Cs g 0 - 202 0.424621 1 Cs g -3 201 0.263879 1 Cs g -4 - 208 0.261892 1 Cs g 3 204 -0.248829 1 Cs g -1 - 209 -0.163871 1 Cs g 4 207 0.084983 1 Cs g 2 - 212 -0.083290 1 Cs g -2 214 0.077888 1 Cs g 0 + 205 0.853664 1 Cs g 0 204 0.327363 1 Cs g -1 + 207 -0.322005 1 Cs g 2 208 -0.189542 1 Cs g 3 + 209 -0.144490 1 Cs g 4 214 -0.125449 1 Cs g 0 + 202 -0.106219 1 Cs g -3 203 0.093655 1 Cs g -2 + 213 -0.048107 1 Cs g -1 216 0.047320 1 Cs g 2 Vector 109 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= 2.9D-13, -8.2D-13, -8.6D-13, r^2= 5.0D-01 + MO Center= -6.7D-13, 1.4D-12, 2.4D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 208 0.568934 1 Cs g 3 206 0.485499 1 Cs g 1 - 203 -0.363222 1 Cs g -2 205 -0.355549 1 Cs g 0 - 209 0.336489 1 Cs g 4 204 0.204174 1 Cs g -1 - 207 -0.194087 1 Cs g 2 217 -0.083607 1 Cs g 3 - 215 -0.071346 1 Cs g 1 202 -0.062816 1 Cs g -3 + 204 0.600327 1 Cs g -1 208 0.485533 1 Cs g 3 + 207 -0.382595 1 Cs g 2 203 -0.323519 1 Cs g -2 + 206 -0.243429 1 Cs g 1 205 -0.236975 1 Cs g 0 + 202 -0.199642 1 Cs g -3 209 0.088256 1 Cs g 4 + 213 -0.088220 1 Cs g -1 201 -0.080696 1 Cs g -4 Vector 110 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= 3.3D-14, -1.3D-12, -1.2D-12, r^2= 5.0D-01 + MO Center= -7.9D-13, 1.2D-12, 9.4D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 208 0.604486 1 Cs g 3 201 -0.452094 1 Cs g -4 - 205 0.428787 1 Cs g 0 203 0.397995 1 Cs g -2 - 204 -0.222352 1 Cs g -1 202 -0.216372 1 Cs g -3 - 217 -0.088831 1 Cs g 3 207 0.078150 1 Cs g 2 - 210 0.066437 1 Cs g -4 214 -0.063012 1 Cs g 0 + 208 0.688631 1 Cs g 3 203 0.392473 1 Cs g -2 + 205 0.316088 1 Cs g 0 206 -0.288524 1 Cs g 1 + 204 -0.269923 1 Cs g -1 201 -0.248185 1 Cs g -4 + 209 0.181506 1 Cs g 4 202 0.152860 1 Cs g -3 + 207 0.120748 1 Cs g 2 217 -0.101197 1 Cs g 3 Vector 111 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -5.3D-13, -6.1D-13, -8.9D-13, r^2= 5.0D-01 + MO Center= -2.8D-13, 1.2D-12, 3.9D-14, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.629246 1 Cs g -3 204 -0.444005 1 Cs g -1 - 203 -0.420764 1 Cs g -2 205 0.402732 1 Cs g 0 - 209 -0.159151 1 Cs g 4 206 0.144713 1 Cs g 1 - 208 0.136252 1 Cs g 3 207 -0.115189 1 Cs g 2 - 211 -0.092470 1 Cs g -3 201 0.079506 1 Cs g -4 + 202 0.559882 1 Cs g -3 203 -0.530439 1 Cs g -2 + 209 -0.408981 1 Cs g 4 204 -0.336397 1 Cs g -1 + 207 -0.325296 1 Cs g 2 208 0.157962 1 Cs g 3 + 205 0.100363 1 Cs g 0 211 -0.082277 1 Cs g -3 + 212 0.077950 1 Cs g -2 218 0.060101 1 Cs g 4 Vector 112 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -4.5D-13, -4.7D-13, -4.4D-13, r^2= 5.0D-01 + MO Center= -8.2D-13, 1.9D-12, -1.4D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 209 0.594150 1 Cs g 4 207 -0.457393 1 Cs g 2 - 203 0.405633 1 Cs g -2 202 0.318382 1 Cs g -3 - 205 0.294148 1 Cs g 0 204 0.227124 1 Cs g -1 - 208 -0.180472 1 Cs g 3 201 0.114415 1 Cs g -4 - 218 -0.087312 1 Cs g 4 206 0.069668 1 Cs g 1 + 209 0.719524 1 Cs g 4 203 -0.440847 1 Cs g -2 + 208 -0.295342 1 Cs g 3 201 -0.292649 1 Cs g -4 + 206 -0.240865 1 Cs g 1 204 -0.204439 1 Cs g -1 + 205 0.172361 1 Cs g 0 218 -0.105737 1 Cs g 4 + 212 0.064784 1 Cs g -2 207 -0.047934 1 Cs g 2 Vector 113 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= 1.1D-13, -9.3D-13, -5.6D-13, r^2= 5.0D-01 + MO Center= -2.4D-13, 1.1D-12, -5.7D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 201 0.589856 1 Cs g -4 204 0.485412 1 Cs g -1 - 207 0.416040 1 Cs g 2 205 0.376828 1 Cs g 0 - 208 0.310625 1 Cs g 3 209 -0.100396 1 Cs g 4 - 206 -0.094047 1 Cs g 1 210 -0.086681 1 Cs g -4 - 213 -0.071333 1 Cs g -1 216 -0.061138 1 Cs g 2 + 207 0.612061 1 Cs g 2 203 -0.467702 1 Cs g -2 + 202 -0.352905 1 Cs g -3 201 0.292948 1 Cs g -4 + 206 -0.269684 1 Cs g 1 205 0.250361 1 Cs g 0 + 209 -0.225617 1 Cs g 4 208 0.157264 1 Cs g 3 + 216 -0.089944 1 Cs g 2 212 0.068730 1 Cs g -2 Vector 114 Occ=0.000000D+00 E= 5.487929D+00 - MO Center= -3.1D-13, -1.1D-12, -8.2D-13, r^2= 5.0D-01 + MO Center= -5.3D-13, 1.0D-12, 2.9D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 207 0.747968 1 Cs g 2 209 0.552068 1 Cs g 4 - 208 -0.187911 1 Cs g 3 202 0.178793 1 Cs g -3 - 206 0.173162 1 Cs g 1 204 -0.164823 1 Cs g -1 - 201 -0.153008 1 Cs g -4 216 -0.109917 1 Cs g 2 - 218 -0.081128 1 Cs g 4 203 -0.048554 1 Cs g -2 + 206 0.817620 1 Cs g 1 208 0.364562 1 Cs g 3 + 209 0.300432 1 Cs g 4 203 -0.198311 1 Cs g -2 + 202 -0.166354 1 Cs g -3 201 0.158059 1 Cs g -4 + 205 0.152545 1 Cs g 0 215 -0.120152 1 Cs g 1 + 204 -0.097959 1 Cs g -1 217 -0.053574 1 Cs g 3 Vector 115 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= 1.4D-11, -5.3D-11, -5.8D-11, r^2= 9.2D-01 + MO Center= -9.0D-12, 2.0D-11, -6.4D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 2.372688 1 Cs d 0 145 -1.552126 1 Cs d 0 - 155 -1.520018 1 Cs d 0 148 1.166332 1 Cs d -2 - 149 -1.093506 1 Cs d -1 143 -0.762972 1 Cs d -2 - 153 -0.747189 1 Cs d -2 144 0.715332 1 Cs d -1 - 154 0.700534 1 Cs d -1 160 0.649368 1 Cs d 0 + 150 1.773293 1 Cs d 0 149 -1.400009 1 Cs d -1 + 151 1.318194 1 Cs d 1 145 -1.160024 1 Cs d 0 + 152 -1.147048 1 Cs d 2 155 -1.136027 1 Cs d 0 + 144 0.915835 1 Cs d -1 154 0.896889 1 Cs d -1 + 146 -0.862315 1 Cs d 1 156 -0.844476 1 Cs d 1 Vector 116 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -5.6D-12, -4.4D-11, -6.0D-11, r^2= 9.2D-01 + MO Center= -1.1D-11, 2.8D-11, 4.4D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 2.742121 1 Cs d 1 146 -1.793796 1 Cs d 1 - 156 -1.756688 1 Cs d 1 161 0.750476 1 Cs d 1 - 149 -0.529293 1 Cs d -1 150 -0.449600 1 Cs d 0 - 144 0.346244 1 Cs d -1 148 0.346974 1 Cs d -2 - 166 -0.341062 1 Cs d 1 154 0.339082 1 Cs d -1 + 149 2.369713 1 Cs d -1 144 -1.550180 1 Cs d -1 + 154 -1.518112 1 Cs d -1 148 -0.998158 1 Cs d -2 + 151 0.777267 1 Cs d 1 150 0.737719 1 Cs d 0 + 152 -0.667703 1 Cs d 2 143 0.652959 1 Cs d -2 + 159 0.648554 1 Cs d -1 153 0.639451 1 Cs d -2 Vector 117 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -3.0D-12, -7.1D-11, -5.8D-11, r^2= 9.2D-01 + MO Center= -1.2D-11, 2.2D-11, -8.0D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 2.490000 1 Cs d -1 144 -1.628868 1 Cs d -1 - 154 -1.595172 1 Cs d -1 148 1.232812 1 Cs d -2 - 143 -0.806461 1 Cs d -2 153 -0.789778 1 Cs d -2 - 159 0.681475 1 Cs d -1 150 0.544641 1 Cs d 0 - 151 0.394454 1 Cs d 1 145 -0.356284 1 Cs d 0 + 151 2.137727 1 Cs d 1 148 1.617622 1 Cs d -2 + 146 -1.398424 1 Cs d 1 156 -1.369495 1 Cs d 1 + 143 -1.058190 1 Cs d -2 153 -1.036299 1 Cs d -2 + 150 -0.870563 1 Cs d 0 161 0.585063 1 Cs d 1 + 145 0.569491 1 Cs d 0 155 0.557710 1 Cs d 0 Vector 118 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -3.3D-12, -7.5D-11, -4.0D-11, r^2= 9.2D-01 + MO Center= -1.1D-11, 2.9D-11, 2.5D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 2.840085 1 Cs d 2 147 -1.857881 1 Cs d 2 - 157 -1.819447 1 Cs d 2 162 0.777288 1 Cs d 2 - 167 -0.353246 1 Cs d 2 151 -0.317329 1 Cs d 1 - 132 0.242189 1 Cs d 2 146 0.207585 1 Cs d 1 - 142 0.206486 1 Cs d 2 156 0.203291 1 Cs d 1 + 152 2.306312 1 Cs d 2 147 -1.508705 1 Cs d 2 + 157 -1.477495 1 Cs d 2 148 -1.363371 1 Cs d -2 + 143 0.891867 1 Cs d -2 153 0.873418 1 Cs d -2 + 151 0.860419 1 Cs d 1 162 0.631202 1 Cs d 2 + 146 -0.562855 1 Cs d 1 156 -0.551211 1 Cs d 1 Vector 119 Occ=0.000000D+00 E= 5.556148D+00 - MO Center= -5.7D-12, -7.3D-11, -5.6D-11, r^2= 9.2D-01 + MO Center= -1.5D-11, 3.1D-11, -1.7D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 2.281530 1 Cs d -2 143 -1.492494 1 Cs d -2 - 153 -1.461619 1 Cs d -2 150 -1.438373 1 Cs d 0 - 145 0.940932 1 Cs d 0 155 0.921467 1 Cs d 0 - 149 -0.706848 1 Cs d -1 151 -0.654633 1 Cs d 1 - 158 0.624420 1 Cs d -2 144 0.462394 1 Cs d -1 + 150 1.893374 1 Cs d 0 148 1.638946 1 Cs d -2 + 145 -1.238577 1 Cs d 0 155 -1.212955 1 Cs d 0 + 143 -1.072139 1 Cs d -2 153 -1.049960 1 Cs d -2 + 152 0.994907 1 Cs d 2 151 -0.744368 1 Cs d 1 + 147 -0.650832 1 Cs d 2 157 -0.637369 1 Cs d 2 Vector 120 Occ=0.000000D+00 E= 6.273760D+00 - MO Center= 9.9D-13, 9.1D-11, 7.7D-11, r^2= 1.3D+00 + MO Center= 3.3D-11, -6.1D-11, -6.0D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 11.032108 1 Cs s 23 -9.793410 1 Cs s @@ -1831,87 +1832,87 @@ task dft 21 -0.793670 1 Cs s 20 0.729283 1 Cs s Vector 121 Occ=0.000000D+00 E= 7.168636D+00 - MO Center= 5.8D-11, -4.8D-11, -5.6D-11, r^2= 9.5D-01 + MO Center= 1.6D-11, 4.3D-11, -1.9D-11, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 3.420876 1 Cs px 79 -3.235235 1 Cs pz - 74 -2.906473 1 Cs px 76 2.748747 1 Cs pz - 78 -2.748113 1 Cs py 75 2.334875 1 Cs py - 80 -2.305868 1 Cs px 82 2.180735 1 Cs pz - 81 1.852387 1 Cs py 83 1.329800 1 Cs px + 78 4.703187 1 Cs py 75 -3.995961 1 Cs py + 81 -3.170220 1 Cs py 79 -2.143970 1 Cs pz + 76 1.821578 1 Cs pz 84 1.828274 1 Cs py + 77 1.733403 1 Cs px 74 -1.472748 1 Cs px + 82 1.445160 1 Cs pz 72 1.349888 1 Cs py Vector 122 Occ=0.000000D+00 E= 7.168636D+00 - MO Center= -3.1D-11, 4.3D-12, -3.9D-11, r^2= 9.5D-01 + MO Center= -1.6D-11, 2.6D-11, 4.5D-11, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 4.178139 1 Cs pz 76 -3.549866 1 Cs pz - 77 3.444815 1 Cs px 74 -2.926812 1 Cs px - 82 -2.816307 1 Cs pz 80 -2.322004 1 Cs px - 85 1.624171 1 Cs pz 83 1.339105 1 Cs px - 73 1.199191 1 Cs pz 71 0.988715 1 Cs px + 79 4.512261 1 Cs pz 76 -3.833745 1 Cs pz + 82 -3.041525 1 Cs pz 78 2.631912 1 Cs py + 75 -2.236147 1 Cs py 81 -1.774061 1 Cs py + 85 1.754055 1 Cs pz 77 -1.560064 1 Cs px + 74 1.325475 1 Cs px 73 1.295089 1 Cs pz Vector 123 Occ=0.000000D+00 E= 7.168636D+00 - MO Center= -2.7D-11, -5.3D-11, 1.4D-11, r^2= 9.5D-01 + MO Center= -4.1D-11, 7.4D-12, -1.8D-11, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 4.665991 1 Cs py 75 -3.964358 1 Cs py - 81 -3.145147 1 Cs py 77 2.480347 1 Cs px - 74 -2.107373 1 Cs px 84 1.813814 1 Cs py - 80 -1.671897 1 Cs px 72 1.339212 1 Cs py - 79 -1.340772 1 Cs pz 76 1.139158 1 Cs pz + 77 4.927756 1 Cs px 74 -4.186761 1 Cs px + 80 -3.321592 1 Cs px 79 2.182693 1 Cs pz + 83 1.915570 1 Cs px 76 -1.854478 1 Cs pz + 82 -1.471261 1 Cs pz 71 1.414343 1 Cs px + 86 -1.045001 1 Cs px 85 0.848480 1 Cs pz Vector 124 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= 2.2D-13, -3.4D-12, -3.3D-12, r^2= 3.4D-01 + MO Center= -1.0D-12, 1.4D-12, -4.3D-14, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 2.684491 1 Cs d 2 142 -2.281596 1 Cs d 2 - 145 -2.199138 1 Cs d 0 140 1.869086 1 Cs d 0 - 152 -1.673891 1 Cs d 2 150 1.371254 1 Cs d 0 - 143 -1.113646 1 Cs d -2 144 -0.978527 1 Cs d -1 - 138 0.946507 1 Cs d -2 139 0.831667 1 Cs d -1 + 146 3.416009 1 Cs d 1 141 -2.903325 1 Cs d 1 + 151 -2.130023 1 Cs d 1 143 -1.137300 1 Cs d -2 + 145 -1.083003 1 Cs d 0 138 0.966611 1 Cs d -2 + 140 0.920463 1 Cs d 0 156 0.884556 1 Cs d 1 + 136 0.848673 1 Cs d 1 148 0.709153 1 Cs d -2 Vector 125 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= 8.3D-13, -3.9D-12, -3.7D-12, r^2= 3.4D-01 + MO Center= -7.9D-13, 1.3D-12, -1.5D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 2.452941 1 Cs d 1 144 2.181793 1 Cs d -1 - 141 -2.084798 1 Cs d 1 139 -1.854344 1 Cs d -1 - 143 -1.724589 1 Cs d -2 151 -1.529510 1 Cs d 1 - 138 1.465758 1 Cs d -2 149 -1.360438 1 Cs d -1 - 148 1.075352 1 Cs d -2 156 0.635175 1 Cs d 1 + 145 3.420299 1 Cs d 0 140 -2.906972 1 Cs d 0 + 150 -2.132698 1 Cs d 0 147 -1.265880 1 Cs d 2 + 142 1.075894 1 Cs d 2 155 0.885667 1 Cs d 0 + 135 0.849739 1 Cs d 0 146 0.805323 1 Cs d 1 + 152 0.789329 1 Cs d 2 141 -0.684458 1 Cs d 1 Vector 126 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= 3.8D-13, -3.0D-12, -2.0D-12, r^2= 3.4D-01 + MO Center= -7.5D-13, 2.2D-12, 2.0D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 2.763130 1 Cs d -2 138 -2.348433 1 Cs d -2 - 146 2.303669 1 Cs d 1 141 -1.957929 1 Cs d 1 - 148 -1.722926 1 Cs d -2 151 -1.436433 1 Cs d 1 - 147 1.134679 1 Cs d 2 142 -0.964384 1 Cs d 2 - 153 0.715497 1 Cs d -2 152 -0.707519 1 Cs d 2 + 147 2.514325 1 Cs d 2 144 -2.233146 1 Cs d -1 + 142 -2.136969 1 Cs d 2 139 1.897990 1 Cs d -1 + 152 -1.567786 1 Cs d 2 149 1.392459 1 Cs d -1 + 143 1.258784 1 Cs d -2 138 -1.069862 1 Cs d -2 + 145 1.006670 1 Cs d 0 140 -0.855587 1 Cs d 0 Vector 127 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -4.5D-13, -4.2D-12, -3.0D-12, r^2= 3.4D-01 + MO Center= -9.1D-13, 2.1D-12, -3.2D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 2.465225 1 Cs d 0 147 2.329140 1 Cs d 2 - 140 -2.095238 1 Cs d 0 142 -1.979576 1 Cs d 2 - 150 -1.537170 1 Cs d 0 152 -1.452315 1 Cs d 2 - 144 1.397726 1 Cs d -1 139 -1.187951 1 Cs d -1 - 149 -0.871540 1 Cs d -1 146 -0.664260 1 Cs d 1 + 143 3.122242 1 Cs d -2 138 -2.653648 1 Cs d -2 + 148 -1.946847 1 Cs d -2 147 -1.932446 1 Cs d 2 + 142 1.642420 1 Cs d 2 152 1.204960 1 Cs d 2 + 153 0.808487 1 Cs d -2 133 0.775689 1 Cs d -2 + 146 0.776061 1 Cs d 1 141 -0.659588 1 Cs d 1 Vector 128 Occ=0.000000D+00 E= 1.722482D+01 - MO Center= -9.9D-13, -3.5D-12, -3.3D-12, r^2= 3.4D-01 + MO Center= -9.6D-13, 2.3D-12, -5.1D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 2.578389 1 Cs d -1 139 -2.191418 1 Cs d -1 - 145 -1.755313 1 Cs d 0 149 -1.607732 1 Cs d -1 - 146 -1.573332 1 Cs d 1 140 1.491871 1 Cs d 0 - 143 1.431014 1 Cs d -2 141 1.337202 1 Cs d 1 - 138 -1.216244 1 Cs d -2 150 1.094510 1 Cs d 0 + 144 3.011924 1 Cs d -1 139 -2.559887 1 Cs d -1 + 149 -1.878059 1 Cs d -1 147 1.618487 1 Cs d 2 + 142 -1.375580 1 Cs d 2 143 1.150258 1 Cs d -2 + 152 -1.009194 1 Cs d 2 146 0.993359 1 Cs d 1 + 138 -0.977624 1 Cs d -2 141 -0.844273 1 Cs d 1 Vector 129 Occ=0.000000D+00 E= 2.408947D+01 - MO Center= 3.1D-12, 3.2D-10, 2.7D-10, r^2= 3.9D-01 + MO Center= 4.6D-11, -6.6D-11, -2.0D-11, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 16.216090 1 Cs s 23 -14.490030 1 Cs s @@ -1921,117 +1922,117 @@ task dft 19 -0.739559 1 Cs s 28 0.741951 1 Cs s Vector 130 Occ=0.000000D+00 E= 2.451703D+01 - MO Center= -4.5D-12, 1.7D-12, -2.6D-12, r^2= 3.1D-01 + MO Center= 7.5D-12, 8.0D-12, -2.9D-12, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 6.498011 1 Cs px 74 -6.214288 1 Cs px - 77 3.671060 1 Cs px 68 -3.541579 1 Cs px - 73 3.465933 1 Cs pz 76 -3.314599 1 Cs pz - 72 -2.839066 1 Cs py 75 2.715103 1 Cs py - 79 1.958083 1 Cs pz 70 -1.889020 1 Cs pz + 72 5.532747 1 Cs py 75 -5.291170 1 Cs py + 71 5.246606 1 Cs px 74 -5.017523 1 Cs px + 78 3.125732 1 Cs py 69 -3.015486 1 Cs py + 77 2.964077 1 Cs px 68 -2.859532 1 Cs px + 73 -2.039355 1 Cs pz 76 1.950310 1 Cs pz Vector 131 Occ=0.000000D+00 E= 2.451703D+01 - MO Center= 2.5D-11, -3.1D-10, -3.0D-10, r^2= 3.1D-01 + MO Center= -4.5D-11, 3.3D-11, -2.6D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 5.641961 1 Cs py 73 5.499641 1 Cs pz - 75 -5.395615 1 Cs py 76 -5.259509 1 Cs pz - 78 3.187433 1 Cs py 79 3.107029 1 Cs pz - 69 -3.075010 1 Cs py 70 -2.997442 1 Cs pz - 81 -1.420673 1 Cs py 82 -1.384836 1 Cs pz + 71 5.755430 1 Cs px 74 -5.504130 1 Cs px + 72 -4.211155 1 Cs py 75 4.027283 1 Cs py + 73 3.382060 1 Cs pz 77 3.251537 1 Cs px + 76 -3.234389 1 Cs pz 68 -3.136854 1 Cs px + 78 -2.379097 1 Cs py 69 2.295185 1 Cs py Vector 132 Occ=0.000000D+00 E= 2.451703D+01 - MO Center= -2.4D-11, -2.6D-11, 2.4D-11, r^2= 3.1D-01 + MO Center= -9.3D-12, 2.7D-11, 4.9D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 4.733405 1 Cs py 75 -4.526730 1 Cs py - 71 4.455739 1 Cs px 73 -4.476427 1 Cs pz - 74 -4.261188 1 Cs px 76 4.280972 1 Cs pz - 78 2.674143 1 Cs py 69 -2.579825 1 Cs py - 77 2.517275 1 Cs px 79 -2.528963 1 Cs pz + 73 6.833728 1 Cs pz 76 -6.535346 1 Cs pz + 79 3.860723 1 Cs pz 70 -3.724553 1 Cs pz + 72 3.735240 1 Cs py 75 -3.572148 1 Cs py + 78 2.110229 1 Cs py 69 -2.035800 1 Cs py + 82 -1.720765 1 Cs pz 71 -1.282685 1 Cs px Vector 133 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= 6.7D-14, -3.7D-13, -3.5D-13, r^2= 1.3D-01 + MO Center= -7.6D-14, 2.1D-13, -2.9D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 -3.364896 1 Cs d -1 134 3.302297 1 Cs d -1 - 144 2.152059 1 Cs d -1 141 -1.994942 1 Cs d 1 - 136 1.957829 1 Cs d 1 140 -1.692563 1 Cs d 0 - 135 1.661075 1 Cs d 0 129 -1.434481 1 Cs d -1 - 146 1.275889 1 Cs d 1 145 1.082498 1 Cs d 0 + 139 -3.647570 1 Cs d -1 134 3.579712 1 Cs d -1 + 144 2.332846 1 Cs d -1 142 -1.785029 1 Cs d 2 + 137 1.751821 1 Cs d 2 129 -1.554987 1 Cs d -1 + 138 1.138745 1 Cs d -2 147 1.141636 1 Cs d 2 + 133 -1.117561 1 Cs d -2 149 -1.105905 1 Cs d -1 Vector 134 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -8.2D-14, -2.8D-13, -3.1D-13, r^2= 1.3D-01 + MO Center= -7.1D-14, 1.6D-13, 2.2D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 -3.669690 1 Cs d 1 136 3.601421 1 Cs d 1 - 146 2.346994 1 Cs d 1 139 1.872701 1 Cs d -1 - 134 -1.837862 1 Cs d -1 131 -1.564418 1 Cs d 1 - 144 -1.197708 1 Cs d -1 151 -1.112612 1 Cs d 1 - 142 0.850921 1 Cs d 2 137 -0.835091 1 Cs d 2 + 141 -2.625935 1 Cs d 1 136 2.577083 1 Cs d 1 + 138 2.368301 1 Cs d -2 133 -2.324242 1 Cs d -2 + 139 1.890947 1 Cs d -1 134 -1.855769 1 Cs d -1 + 146 1.679447 1 Cs d 1 143 -1.514675 1 Cs d -2 + 142 -1.429886 1 Cs d 2 137 1.403285 1 Cs d 2 Vector 135 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -7.1D-14, -4.2D-13, -2.7D-13, r^2= 1.3D-01 + MO Center= -1.1D-13, 2.0D-13, -7.3D-15, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 -3.068255 1 Cs d -2 133 3.011174 1 Cs d -2 - 142 2.017792 1 Cs d 2 137 -1.980254 1 Cs d 2 - 143 1.962338 1 Cs d -2 140 1.807046 1 Cs d 0 - 135 -1.773429 1 Cs d 0 128 -1.308021 1 Cs d -2 - 147 -1.290502 1 Cs d 2 145 -1.155718 1 Cs d 0 + 142 -3.450723 1 Cs d 2 137 3.386528 1 Cs d 2 + 147 2.206951 1 Cs d 2 141 2.056474 1 Cs d 1 + 136 -2.018216 1 Cs d 1 132 -1.471070 1 Cs d 2 + 146 -1.315242 1 Cs d 1 139 1.137542 1 Cs d -1 + 134 -1.116380 1 Cs d -1 152 -1.046224 1 Cs d 2 Vector 136 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= -6.6D-15, -3.1D-13, -2.2D-13, r^2= 1.3D-01 + MO Center= -5.8D-14, 1.3D-13, -2.4D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -3.625334 1 Cs d 2 137 3.557890 1 Cs d 2 - 147 2.318625 1 Cs d 2 140 1.584793 1 Cs d 0 - 135 -1.555310 1 Cs d 0 132 -1.545508 1 Cs d 2 - 138 -1.432013 1 Cs d -2 133 1.405373 1 Cs d -2 - 152 -1.099164 1 Cs d 2 145 -1.013573 1 Cs d 0 + 140 -4.111787 1 Cs d 0 135 4.035294 1 Cs d 0 + 145 2.629742 1 Cs d 0 130 -1.752887 1 Cs d 0 + 150 -1.246651 1 Cs d 0 138 0.944639 1 Cs d -2 + 133 -0.927066 1 Cs d -2 142 0.608894 1 Cs d 2 + 143 -0.604155 1 Cs d -2 137 -0.597567 1 Cs d 2 Vector 137 Occ=0.000000D+00 E= 4.834754D+01 - MO Center= 9.5D-14, -3.6D-13, -3.0D-13, r^2= 1.3D-01 + MO Center= -1.1D-13, 1.8D-13, -4.0D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 -3.028529 1 Cs d 0 135 2.972187 1 Cs d 0 - 138 -2.566620 1 Cs d -2 133 2.518872 1 Cs d -2 - 145 1.936931 1 Cs d 0 143 1.641512 1 Cs d -2 - 139 1.434988 1 Cs d -1 134 -1.408292 1 Cs d -1 - 130 -1.291085 1 Cs d 0 128 -1.094170 1 Cs d -2 + 138 -3.157800 1 Cs d -2 133 3.099054 1 Cs d -2 + 141 -2.578005 1 Cs d 1 136 2.530046 1 Cs d 1 + 143 2.019608 1 Cs d -2 146 1.648794 1 Cs d 1 + 128 -1.346195 1 Cs d -2 131 -1.099024 1 Cs d 1 + 148 -0.957412 1 Cs d -2 140 -0.936141 1 Cs d 0 Vector 138 Occ=0.000000D+00 E= 7.404147D+01 - MO Center= 5.8D-14, 1.6D-13, -1.1D-13, r^2= 1.1D-01 + MO Center= 3.3D-13, 3.4D-13, -1.8D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 9.234615 1 Cs py 72 -7.979776 1 Cs py - 66 -6.207743 1 Cs py 75 4.818295 1 Cs py - 68 2.634683 1 Cs px 70 -2.451338 1 Cs pz - 78 -2.288403 1 Cs py 71 -2.276671 1 Cs px - 73 2.118240 1 Cs pz 63 1.884917 1 Cs py + 68 6.548636 1 Cs px 69 6.529307 1 Cs py + 71 -5.658780 1 Cs px 72 -5.642077 1 Cs py + 65 -4.402160 1 Cs px 66 -4.389167 1 Cs py + 70 -3.565421 1 Cs pz 74 3.416846 1 Cs px + 75 3.406761 1 Cs py 73 3.080937 1 Cs pz Vector 139 Occ=0.000000D+00 E= 7.404147D+01 - MO Center= -1.3D-13, 1.1D-14, 2.4D-14, r^2= 1.1D-01 + MO Center= 8.1D-13, -4.7D-13, 6.1D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 7.758095 1 Cs px 71 -6.703892 1 Cs px - 65 -5.215189 1 Cs px 70 -5.042288 1 Cs pz - 73 4.357120 1 Cs pz 74 4.047899 1 Cs px - 69 -3.551904 1 Cs py 67 3.389554 1 Cs pz - 72 3.069256 1 Cs py 76 -2.630887 1 Cs pz + 68 7.172042 1 Cs px 71 -6.197475 1 Cs px + 70 5.336621 1 Cs pz 65 -4.821230 1 Cs px + 73 -4.611459 1 Cs pz 69 -4.279136 1 Cs py + 74 3.742117 1 Cs px 72 3.697668 1 Cs py + 67 -3.587413 1 Cs pz 66 2.876544 1 Cs py Vector 140 Occ=0.000000D+00 E= 7.404147D+01 - MO Center= 9.9D-14, -2.8D-14, 1.1D-13, r^2= 1.1D-01 + MO Center= 4.5D-13, -1.4D-12, -1.7D-12, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 8.172821 1 Cs pz 73 -7.062263 1 Cs pz - 68 5.576660 1 Cs px 67 -5.493978 1 Cs pz - 71 -4.818880 1 Cs px 76 4.264288 1 Cs pz - 65 -3.748773 1 Cs px 74 2.909703 1 Cs px - 79 -2.025283 1 Cs pz 64 1.668189 1 Cs pz + 70 7.552282 1 Cs pz 73 -6.526046 1 Cs pz + 69 6.106215 1 Cs py 72 -5.276477 1 Cs py + 67 -5.076836 1 Cs pz 66 -4.104753 1 Cs py + 76 3.940513 1 Cs pz 75 3.186007 1 Cs py + 68 -1.976333 1 Cs px 79 -1.871509 1 Cs pz Vector 141 Occ=0.000000D+00 E= 8.361983D+01 - MO Center= 2.5D-14, -1.5D-12, -1.2D-12, r^2= 1.2D-01 + MO Center= -1.9D-12, 1.9D-12, 1.5D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 19.002458 1 Cs s 20 -15.744598 1 Cs s @@ -2041,87 +2042,87 @@ task dft 26 -1.106344 1 Cs s 27 0.643943 1 Cs s Vector 142 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -2.0D-15, -4.5D-14, -3.0D-14, r^2= 5.3D-02 + MO Center= -1.2D-14, 2.0D-14, -2.8D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 2.943316 1 Cs d -2 129 2.878724 1 Cs d -1 - 133 -2.801875 1 Cs d -2 134 -2.740387 1 Cs d -1 - 138 1.844914 1 Cs d -2 139 1.804427 1 Cs d -1 - 132 -1.608299 1 Cs d 2 123 -1.578506 1 Cs d -2 - 124 -1.543865 1 Cs d -1 137 1.531012 1 Cs d 2 + 128 2.994900 1 Cs d -2 133 -2.850981 1 Cs d -2 + 130 2.512768 1 Cs d 0 135 -2.392017 1 Cs d 0 + 138 1.877248 1 Cs d -2 131 -1.617055 1 Cs d 1 + 123 -1.606171 1 Cs d -2 140 1.575040 1 Cs d 0 + 136 1.539348 1 Cs d 1 129 -1.433477 1 Cs d -1 Vector 143 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= 3.8D-15, -3.0D-14, -2.1D-14, r^2= 5.3D-02 + MO Center= -5.3D-15, 1.6D-14, -5.1D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 3.179202 1 Cs d 2 137 -3.026426 1 Cs d 2 - 129 2.316276 1 Cs d -1 134 -2.204968 1 Cs d -1 - 130 -2.150800 1 Cs d 0 135 2.047444 1 Cs d 0 - 142 1.992771 1 Cs d 2 127 -1.705012 1 Cs d 2 - 139 1.451876 1 Cs d -1 140 -1.348154 1 Cs d 0 + 129 3.112533 1 Cs d -1 134 -2.962961 1 Cs d -1 + 131 -2.722030 1 Cs d 1 136 2.591223 1 Cs d 1 + 139 1.950982 1 Cs d -1 141 -1.706209 1 Cs d 1 + 124 -1.669258 1 Cs d -1 126 1.459830 1 Cs d 1 + 132 1.386424 1 Cs d 2 137 -1.319800 1 Cs d 2 Vector 144 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= 4.6D-15, -3.7D-14, -3.0D-14, r^2= 5.3D-02 + MO Center= -7.0D-15, 2.1D-14, 2.5D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 3.069626 1 Cs d 1 136 -2.922116 1 Cs d 1 - 130 2.628685 1 Cs d 0 135 -2.502364 1 Cs d 0 - 132 1.966296 1 Cs d 2 141 1.924087 1 Cs d 1 - 137 -1.871805 1 Cs d 2 126 -1.646246 1 Cs d 1 - 140 1.647699 1 Cs d 0 125 -1.409769 1 Cs d 0 + 132 3.976485 1 Cs d 2 137 -3.785395 1 Cs d 2 + 142 2.492520 1 Cs d 2 127 -2.132596 1 Cs d 2 + 129 -1.757389 1 Cs d -1 134 1.672938 1 Cs d -1 + 147 -1.328402 1 Cs d 2 139 -1.101557 1 Cs d -1 + 124 0.942491 1 Cs d -1 128 -0.914607 1 Cs d -2 Vector 145 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= -6.2D-15, -3.4D-14, -3.9D-14, r^2= 5.3D-02 + MO Center= -1.2D-14, 1.9D-14, -2.2D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 -3.092890 1 Cs d 1 136 2.944261 1 Cs d 1 - 130 2.867536 1 Cs d 0 135 -2.729737 1 Cs d 0 - 141 -1.938669 1 Cs d 1 140 1.797414 1 Cs d 0 - 126 1.658723 1 Cs d 1 125 -1.537865 1 Cs d 0 - 129 1.148797 1 Cs d -1 134 -1.093592 1 Cs d -1 + 131 3.152992 1 Cs d 1 136 -3.001476 1 Cs d 1 + 129 2.158795 1 Cs d -1 134 -2.055055 1 Cs d -1 + 141 1.976342 1 Cs d 1 126 -1.690956 1 Cs d 1 + 132 1.416938 1 Cs d 2 130 1.386014 1 Cs d 0 + 137 -1.348848 1 Cs d 2 139 1.353165 1 Cs d -1 Vector 146 Occ=0.000000D+00 E= 1.270861D+02 - MO Center= 3.0D-15, -4.5D-14, -3.3D-14, r^2= 5.3D-02 + MO Center= -3.4D-15, 1.6D-14, -2.3D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 3.372578 1 Cs d -2 133 -3.210509 1 Cs d -2 - 129 -2.294429 1 Cs d -1 134 2.184170 1 Cs d -1 - 138 2.113982 1 Cs d -2 123 -1.808720 1 Cs d -2 - 132 1.605127 1 Cs d 2 137 -1.527993 1 Cs d 2 - 139 -1.438182 1 Cs d -1 124 1.230506 1 Cs d -1 + 130 3.314931 1 Cs d 0 135 -3.155632 1 Cs d 0 + 128 -2.831079 1 Cs d -2 133 2.695032 1 Cs d -2 + 140 2.077848 1 Cs d 0 125 -1.777804 1 Cs d 0 + 138 -1.774562 1 Cs d -2 123 1.518313 1 Cs d -2 + 145 -1.107400 1 Cs d 0 143 0.945763 1 Cs d -2 Vector 147 Occ=0.000000D+00 E= 2.059260D+02 - MO Center= 1.5D-13, -2.3D-13, -2.9D-14, r^2= 4.1D-02 + MO Center= -3.8D-14, -1.5D-14, -9.0D-15, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 8.087172 1 Cs py 69 -6.907448 1 Cs py - 63 -6.430519 1 Cs py 65 -5.341344 1 Cs px - 68 4.562171 1 Cs px 72 4.453885 1 Cs py - 62 4.247173 1 Cs px 71 -2.941663 1 Cs px - 60 2.647249 1 Cs py 75 -2.368078 1 Cs py + 65 8.381163 1 Cs px 68 -7.158552 1 Cs px + 62 -6.664286 1 Cs px 71 4.615796 1 Cs px + 66 4.225817 1 Cs py 69 -3.609372 1 Cs py + 63 -3.360161 1 Cs py 59 2.743484 1 Cs px + 67 2.520834 1 Cs pz 74 -2.454164 1 Cs px Vector 148 Occ=0.000000D+00 E= 2.059260D+02 - MO Center= -7.5D-14, -4.3D-14, -1.3D-13, r^2= 4.1D-02 + MO Center= -2.2D-16, -1.1D-14, -8.4D-16, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 8.035985 1 Cs pz 70 -6.863727 1 Cs pz - 64 -6.389817 1 Cs pz 65 4.864253 1 Cs px - 73 4.425694 1 Cs pz 68 -4.154675 1 Cs px - 62 -3.867813 1 Cs px 71 2.678912 1 Cs px - 61 2.630494 1 Cs pz 66 2.493597 1 Cs py + 66 8.644537 1 Cs py 69 -7.383507 1 Cs py + 63 -6.873708 1 Cs py 72 4.760845 1 Cs py + 65 -4.434457 1 Cs px 68 3.787576 1 Cs px + 62 3.526061 1 Cs px 60 2.829697 1 Cs py + 75 -2.531285 1 Cs py 71 -2.442209 1 Cs px Vector 149 Occ=0.000000D+00 E= 2.059260D+02 - MO Center= -1.0D-13, -8.2D-14, 7.1D-14, r^2= 4.1D-02 + MO Center= 1.5D-14, 8.3D-15, -5.0D-14, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 6.501162 1 Cs px 68 -5.552799 1 Cs px - 67 -5.418050 1 Cs pz 62 -5.169403 1 Cs px - 66 4.778666 1 Cs py 70 4.627686 1 Cs pz - 64 4.308165 1 Cs pz 69 -4.081574 1 Cs py - 63 -3.799759 1 Cs py 71 3.580415 1 Cs px + 67 9.382848 1 Cs pz 70 -8.014116 1 Cs pz + 64 -7.460776 1 Cs pz 73 5.167459 1 Cs pz + 61 3.071375 1 Cs pz 76 -2.747476 1 Cs pz + 65 -2.132540 1 Cs px 68 1.821454 1 Cs px + 62 1.695690 1 Cs px 66 -1.367650 1 Cs py Vector 150 Occ=0.000000D+00 E= 2.678346D+02 - MO Center= 1.6D-14, 3.1D-13, 4.2D-14, r^2= 3.9D-02 + MO Center= -3.6D-14, 9.8D-14, 9.0D-14, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -17.605377 1 Cs s 19 16.751867 1 Cs s @@ -2131,137 +2132,137 @@ task dft 25 1.100043 1 Cs s 16 -0.600705 1 Cs s Vector 151 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= 1.2D-16, -4.6D-15, -1.1D-15, r^2= 2.1D-02 + MO Center= -4.7D-16, 1.7D-15, 6.3D-17, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 2.728121 1 Cs d 2 132 -2.477354 1 Cs d 2 - 126 -2.254075 1 Cs d 1 131 2.046883 1 Cs d 1 - 124 1.766314 1 Cs d -1 122 -1.697108 1 Cs d 2 - 137 1.702257 1 Cs d 2 129 -1.603956 1 Cs d -1 - 125 -1.458213 1 Cs d 0 121 1.402214 1 Cs d 1 + 123 3.669795 1 Cs d -2 128 -3.332471 1 Cs d -2 + 118 -2.282904 1 Cs d -2 133 2.289831 1 Cs d -2 + 124 1.491816 1 Cs d -1 127 1.415692 1 Cs d 2 + 129 -1.354689 1 Cs d -1 138 -1.336457 1 Cs d -2 + 132 -1.285563 1 Cs d 2 119 -0.928028 1 Cs d -1 Vector 152 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= -1.1D-15, -6.2D-15, -2.4D-15, r^2= 2.1D-02 + MO Center= -1.2D-15, 1.9D-15, 4.2D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 4.011809 1 Cs d -2 128 -3.643046 1 Cs d -2 - 118 -2.495664 1 Cs d -2 133 2.503236 1 Cs d -2 - 138 -1.461010 1 Cs d -2 125 -0.994969 1 Cs d 0 - 130 0.903513 1 Cs d 0 124 0.875025 1 Cs d -1 - 129 -0.794593 1 Cs d -1 143 0.759841 1 Cs d -2 + 126 2.840743 1 Cs d 1 131 -2.579625 1 Cs d 1 + 127 -2.203907 1 Cs d 2 132 2.001326 1 Cs d 2 + 125 1.945887 1 Cs d 0 121 -1.767168 1 Cs d 1 + 130 -1.767022 1 Cs d 0 136 1.772530 1 Cs d 1 + 122 1.371005 1 Cs d 2 137 -1.375165 1 Cs d 2 Vector 153 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= 2.2D-16, -5.1D-15, -3.3D-15, r^2= 2.1D-02 + MO Center= -7.8D-16, 3.7D-15, -8.3D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 3.770145 1 Cs d 0 130 -3.423596 1 Cs d 0 - 120 -2.345330 1 Cs d 0 135 2.352446 1 Cs d 0 - 124 1.821270 1 Cs d -1 129 -1.653860 1 Cs d -1 - 140 -1.373002 1 Cs d 0 119 -1.132975 1 Cs d -1 - 134 1.136412 1 Cs d -1 145 0.714069 1 Cs d 0 + 124 2.838475 1 Cs d -1 125 -2.593169 1 Cs d 0 + 129 -2.577564 1 Cs d -1 130 2.354807 1 Cs d 0 + 127 -1.900685 1 Cs d 2 119 -1.765757 1 Cs d -1 + 134 1.771114 1 Cs d -1 132 1.725975 1 Cs d 2 + 120 1.613157 1 Cs d 0 135 -1.618052 1 Cs d 0 Vector 154 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= 2.1D-15, -4.5D-15, -4.9D-15, r^2= 2.1D-02 + MO Center= -1.1D-15, 1.6D-15, -4.0D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 3.522521 1 Cs d 1 131 -3.198734 1 Cs d 1 - 121 -2.191288 1 Cs d 1 136 2.197937 1 Cs d 1 - 124 1.763882 1 Cs d -1 129 -1.601747 1 Cs d -1 - 127 1.290531 1 Cs d 2 141 -1.282823 1 Cs d 1 - 132 -1.171906 1 Cs d 2 123 -1.106422 1 Cs d -2 + 126 2.965420 1 Cs d 1 131 -2.692841 1 Cs d 1 + 125 -2.221727 1 Cs d 0 130 2.017508 1 Cs d 0 + 127 1.983746 1 Cs d 2 121 -1.844727 1 Cs d 1 + 136 1.850324 1 Cs d 1 132 -1.801401 1 Cs d 2 + 120 1.382091 1 Cs d 0 135 -1.386284 1 Cs d 0 Vector 155 Occ=0.000000D+00 E= 3.201301D+02 - MO Center= 5.1D-16, -7.9D-15, -4.3D-15, r^2= 2.1D-02 + MO Center= -3.6D-16, 2.5D-15, -6.9D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 -2.966635 1 Cs d 2 124 2.856783 1 Cs d -1 - 132 2.693945 1 Cs d 2 129 -2.594190 1 Cs d -1 - 122 1.845483 1 Cs d 2 137 -1.851082 1 Cs d 2 - 119 -1.777146 1 Cs d -1 134 1.782538 1 Cs d -1 - 142 1.080382 1 Cs d 2 125 -1.038621 1 Cs d 0 + 124 2.729943 1 Cs d -1 129 -2.479009 1 Cs d -1 + 127 2.016385 1 Cs d 2 132 -1.831040 1 Cs d 2 + 123 -1.764929 1 Cs d -2 125 1.728724 1 Cs d 0 + 119 -1.698241 1 Cs d -1 134 1.703394 1 Cs d -1 + 128 1.602698 1 Cs d -2 130 -1.569821 1 Cs d 0 Vector 156 Occ=0.000000D+00 E= 5.384164D+02 - MO Center= -1.2D-15, -1.4D-14, 3.5D-15, r^2= 1.6D-02 + MO Center= -8.4D-15, -1.1D-16, 1.4D-15, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 8.134609 1 Cs py 60 -7.270623 1 Cs py - 66 -6.639851 1 Cs py 69 4.665198 1 Cs py - 57 3.457140 1 Cs py 64 -2.883924 1 Cs pz - 72 -2.810230 1 Cs py 61 2.577619 1 Cs pz - 67 2.353994 1 Cs pz 70 -1.653930 1 Cs pz + 62 8.064335 1 Cs px 59 -7.207812 1 Cs px + 65 -6.582489 1 Cs px 68 4.624895 1 Cs px + 56 3.427274 1 Cs px 64 -3.069479 1 Cs pz + 71 -2.785953 1 Cs px 61 2.743466 1 Cs pz + 67 2.505453 1 Cs pz 70 -1.760346 1 Cs pz Vector 157 Occ=0.000000D+00 E= 5.384164D+02 - MO Center= -1.2D-14, -5.6D-15, -1.4D-14, r^2= 1.6D-02 + MO Center= -2.3D-15, 7.4D-15, -2.7D-16, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 6.135813 1 Cs pz 62 5.575762 1 Cs px - 61 -5.484121 1 Cs pz 59 -4.983554 1 Cs px - 67 -5.008339 1 Cs pz 65 -4.551199 1 Cs px - 70 3.518888 1 Cs pz 68 3.197699 1 Cs px - 58 2.607669 1 Cs pz 63 2.425962 1 Cs py + 63 8.554942 1 Cs py 60 -7.646311 1 Cs py + 66 -6.982946 1 Cs py 69 4.906258 1 Cs py + 57 3.635778 1 Cs py 72 -2.955441 1 Cs py + 75 1.552963 1 Cs py 64 -0.909344 1 Cs pz + 61 0.812762 1 Cs pz 62 -0.780185 1 Cs px Vector 158 Occ=0.000000D+00 E= 5.384164D+02 - MO Center= 8.9D-15, -1.9D-15, -1.3D-14, r^2= 1.6D-02 + MO Center= 3.3D-15, -1.2D-15, 2.2D-15, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 6.587850 1 Cs px 59 -5.888146 1 Cs px - 64 -5.353261 1 Cs pz 65 -5.377313 1 Cs px - 61 4.784684 1 Cs pz 67 4.369583 1 Cs pz - 68 3.778131 1 Cs px 70 -3.070094 1 Cs pz - 56 2.799780 1 Cs px 58 -2.275090 1 Cs pz + 64 8.023342 1 Cs pz 61 -7.171173 1 Cs pz + 67 -6.549029 1 Cs pz 70 4.601386 1 Cs pz + 58 3.409852 1 Cs pz 62 2.996738 1 Cs px + 73 -2.771791 1 Cs pz 59 -2.678451 1 Cs px + 65 -2.446078 1 Cs px 68 1.718629 1 Cs px Vector 159 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -2.2D-16, -1.6D-15, -1.9D-17, r^2= 8.6D-03 + MO Center= 7.3D-17, 1.8D-16, -1.0D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 2.654915 1 Cs d -1 118 2.477768 1 Cs d -2 - 124 -2.315416 1 Cs d -1 123 -2.160922 1 Cs d -2 - 114 -1.843366 1 Cs d -1 113 -1.720368 1 Cs d -2 - 129 1.631424 1 Cs d -1 128 1.522569 1 Cs d -2 - 134 -1.035768 1 Cs d -1 133 -0.966657 1 Cs d -2 + 120 2.547003 1 Cs d 0 125 -2.221303 1 Cs d 0 + 122 2.017552 1 Cs d 2 115 -1.768440 1 Cs d 0 + 127 -1.759557 1 Cs d 2 118 -1.748474 1 Cs d -2 + 130 1.565113 1 Cs d 0 123 1.524887 1 Cs d -2 + 117 -1.400831 1 Cs d 2 132 1.239770 1 Cs d 2 Vector 160 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= 9.6D-16, -1.3D-15, -2.1D-15, r^2= 8.6D-03 + MO Center= -1.2D-16, 2.4D-16, -5.3D-17, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 2.914751 1 Cs d 1 126 -2.542025 1 Cs d 1 - 116 -2.023775 1 Cs d 1 120 2.015023 1 Cs d 0 - 131 1.791091 1 Cs d 1 125 -1.757351 1 Cs d 0 - 115 -1.399074 1 Cs d 0 130 1.238216 1 Cs d 0 - 136 -1.137138 1 Cs d 1 122 1.085873 1 Cs d 2 + 119 2.991883 1 Cs d -1 124 -2.609294 1 Cs d -1 + 114 -2.077330 1 Cs d -1 121 2.055053 1 Cs d 1 + 129 1.838488 1 Cs d -1 126 -1.792262 1 Cs d 1 + 116 -1.426868 1 Cs d 1 131 1.262814 1 Cs d 1 + 134 -1.167230 1 Cs d -1 120 -0.834005 1 Cs d 0 Vector 161 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -4.2D-16, -2.2D-15, 9.0D-16, r^2= 8.6D-03 + MO Center= -1.3D-16, 5.6D-16, -5.4D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 2.174923 1 Cs d 1 126 -1.896804 1 Cs d 1 - 122 -1.883262 1 Cs d 2 127 1.642439 1 Cs d 2 - 118 1.609853 1 Cs d -2 116 -1.510097 1 Cs d 1 - 123 -1.403992 1 Cs d -2 120 -1.360031 1 Cs d 0 - 119 -1.336939 1 Cs d -1 131 1.336473 1 Cs d 1 + 118 2.892899 1 Cs d -2 123 -2.522968 1 Cs d -2 + 120 2.121722 1 Cs d 0 113 -2.008603 1 Cs d -2 + 125 -1.850406 1 Cs d 0 128 1.777664 1 Cs d -2 + 115 -1.473158 1 Cs d 0 130 1.303782 1 Cs d 0 + 121 1.241905 1 Cs d 1 133 -1.128613 1 Cs d -2 Vector 162 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= 7.1D-16, -6.3D-16, -8.2D-16, r^2= 8.6D-03 + MO Center= -1.2D-16, 4.4D-16, 3.9D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 2.744041 1 Cs d 0 125 -2.393145 1 Cs d 0 - 122 -1.937414 1 Cs d 2 115 -1.905248 1 Cs d 0 - 127 1.689666 1 Cs d 2 130 1.686191 1 Cs d 0 - 118 1.462783 1 Cs d -2 117 1.345189 1 Cs d 2 - 123 -1.275729 1 Cs d -2 132 -1.190525 1 Cs d 2 + 121 2.636666 1 Cs d 1 126 -2.299501 1 Cs d 1 + 122 1.939656 1 Cs d 2 116 -1.830695 1 Cs d 1 + 119 -1.737497 1 Cs d -1 127 -1.691622 1 Cs d 2 + 131 1.620211 1 Cs d 1 124 1.515313 1 Cs d -1 + 117 -1.346746 1 Cs d 2 114 1.206382 1 Cs d -1 Vector 163 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= 1.2D-15, -2.6D-15, -1.3D-15, r^2= 8.6D-03 + MO Center= -3.1D-16, 9.1D-17, -1.1D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 122 -2.354961 1 Cs d 2 119 2.230087 1 Cs d -1 - 127 2.053819 1 Cs d 2 124 -1.944913 1 Cs d -1 - 118 -1.887033 1 Cs d -2 123 1.645727 1 Cs d -2 - 117 1.635101 1 Cs d 2 114 -1.548398 1 Cs d -1 - 132 -1.447105 1 Cs d 2 129 1.370371 1 Cs d -1 + 122 2.519589 1 Cs d 2 127 -2.197395 1 Cs d 2 + 117 -1.749406 1 Cs d 2 118 1.637528 1 Cs d -2 + 132 1.548267 1 Cs d 2 120 -1.454411 1 Cs d 0 + 123 -1.428129 1 Cs d -2 121 -1.314977 1 Cs d 1 + 119 1.277255 1 Cs d -1 125 1.268427 1 Cs d 0 Vector 164 Occ=0.000000D+00 E= 8.081391D+02 - MO Center= 1.6D-15, 3.9D-14, 2.2D-14, r^2= 1.3D-02 + MO Center= 2.6D-15, -3.4D-15, -4.9D-16, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.733798 1 Cs s 19 -14.161446 1 Cs s @@ -2271,87 +2272,87 @@ task dft 24 1.278386 1 Cs s 15 -0.700181 1 Cs s Vector 165 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -7.9D-16, 1.2D-15, -9.5D-16, r^2= 6.1D-03 + MO Center= 5.3D-16, 6.6D-18, 8.2D-17, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -5.202149 1 Cs py 57 4.832913 1 Cs py - 61 4.394603 1 Cs pz 63 4.198283 1 Cs py - 58 -4.082684 1 Cs pz 64 -3.546571 1 Cs pz - 66 -2.990664 1 Cs py 54 -2.561070 1 Cs py - 67 2.526413 1 Cs pz 59 2.265167 1 Cs px + 60 -5.633146 1 Cs py 57 5.233319 1 Cs py + 63 4.546111 1 Cs py 59 -4.257644 1 Cs px + 56 3.955447 1 Cs px 62 3.436041 1 Cs px + 66 -3.238440 1 Cs py 54 -2.773255 1 Cs py + 65 -2.447677 1 Cs px 69 2.194333 1 Cs py Vector 166 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -1.3D-15, 4.2D-16, -6.0D-16, r^2= 6.1D-03 + MO Center= -1.7D-15, -5.7D-16, 1.6D-16, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -5.260562 1 Cs pz 58 4.887180 1 Cs pz - 64 4.245425 1 Cs pz 59 4.092124 1 Cs px - 56 -3.801675 1 Cs px 62 -3.302461 1 Cs px - 67 -3.024245 1 Cs pz 60 -2.662119 1 Cs py - 55 -2.589828 1 Cs pz 57 2.473168 1 Cs py + 59 -5.459748 1 Cs px 56 5.072228 1 Cs px + 60 4.444262 1 Cs py 62 4.406173 1 Cs px + 57 -4.128819 1 Cs py 63 -3.586647 1 Cs py + 65 -3.138755 1 Cs px 53 -2.687889 1 Cs px + 66 2.554962 1 Cs py 54 2.187955 1 Cs py Vector 167 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= 1.2D-16, 9.1D-16, 1.7D-16, r^2= 6.1D-03 + MO Center= 6.1D-16, -7.9D-16, -3.1D-16, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 -5.443290 1 Cs px 56 5.056938 1 Cs px - 62 4.392892 1 Cs px 60 -4.166130 1 Cs py - 57 3.870428 1 Cs py 63 3.362187 1 Cs py - 65 -3.129293 1 Cs px 53 -2.679787 1 Cs px - 66 -2.395067 1 Cs py 61 -2.125987 1 Cs pz + 61 -6.922017 1 Cs pz 58 6.430709 1 Cs pz + 64 5.586266 1 Cs pz 67 -3.979399 1 Cs pz + 55 -3.407779 1 Cs pz 70 2.696399 1 Cs pz + 59 1.889309 1 Cs px 56 -1.755210 1 Cs px + 73 -1.623054 1 Cs pz 62 -1.524726 1 Cs px Vector 168 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 5.3D-18, -6.8D-16, -1.9D-16, r^2= 3.5D-03 + MO Center= 3.7D-16, 3.6D-16, -1.2D-16, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 114 2.930499 1 Cs d -1 119 -2.439578 1 Cs d -1 - 109 -2.256088 1 Cs d -1 124 1.742673 1 Cs d -1 - 129 -1.165967 1 Cs d -1 113 -1.077514 1 Cs d -2 - 118 0.897007 1 Cs d -2 108 0.829540 1 Cs d -2 - 134 0.739709 1 Cs d -1 123 -0.640763 1 Cs d -2 + 117 2.038000 1 Cs d 2 116 1.875918 1 Cs d 1 + 122 -1.696591 1 Cs d 2 112 -1.568984 1 Cs d 2 + 121 -1.561661 1 Cs d 1 111 -1.444203 1 Cs d 1 + 113 -1.383315 1 Cs d -2 127 1.211933 1 Cs d 2 + 118 1.151580 1 Cs d -2 126 1.115548 1 Cs d 1 Vector 169 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 5.2D-16, -3.7D-16, -6.7D-16, r^2= 3.5D-03 + MO Center= -8.8D-18, 1.0D-16, -1.4D-16, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 2.551845 1 Cs d 1 121 -2.124356 1 Cs d 1 - 111 -1.964575 1 Cs d 1 126 1.517500 1 Cs d 1 - 113 -1.357721 1 Cs d -2 118 1.130274 1 Cs d -2 - 108 1.045262 1 Cs d -2 115 1.032901 1 Cs d 0 - 131 -1.015311 1 Cs d 1 117 0.990919 1 Cs d 2 + 114 2.089050 1 Cs d -1 119 -1.739089 1 Cs d -1 + 117 -1.686119 1 Cs d 2 109 -1.608286 1 Cs d -1 + 113 -1.590499 1 Cs d -2 122 1.403657 1 Cs d 2 + 118 1.324056 1 Cs d -2 112 1.298083 1 Cs d 2 + 124 1.242290 1 Cs d -1 108 1.224469 1 Cs d -2 Vector 170 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 5.3D-16, -2.6D-16, 1.0D-16, r^2= 3.5D-03 + MO Center= 5.9D-17, -1.6D-16, 3.7D-16, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 2.264768 1 Cs d -2 117 1.995968 1 Cs d 2 - 118 -1.885370 1 Cs d -2 108 -1.743565 1 Cs d -2 - 122 -1.661600 1 Cs d 2 112 -1.536625 1 Cs d 2 - 123 1.346784 1 Cs d -2 127 1.186938 1 Cs d 2 - 114 1.067685 1 Cs d -1 128 -0.901091 1 Cs d -2 + 115 2.394962 1 Cs d 0 120 -1.993755 1 Cs d 0 + 110 -1.843797 1 Cs d 0 117 -1.621642 1 Cs d 2 + 125 1.424207 1 Cs d 0 122 1.349982 1 Cs d 2 + 114 -1.326934 1 Cs d -1 112 1.248445 1 Cs d 2 + 119 1.104644 1 Cs d -1 109 1.021560 1 Cs d -1 Vector 171 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 2.8D-16, -5.8D-16, 4.8D-17, r^2= 3.5D-03 + MO Center= -1.9D-17, 1.3D-16, 1.2D-16, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 2.327483 1 Cs d 2 122 -1.937580 1 Cs d 2 - 112 -1.791847 1 Cs d 2 116 -1.546336 1 Cs d 1 - 113 -1.494942 1 Cs d -2 127 1.384079 1 Cs d 2 - 121 1.287291 1 Cs d 1 118 1.244507 1 Cs d -2 - 111 1.190469 1 Cs d 1 108 1.150903 1 Cs d -2 + 114 1.994884 1 Cs d -1 113 1.837754 1 Cs d -2 + 115 1.739825 1 Cs d 0 119 -1.660698 1 Cs d -1 + 109 -1.535791 1 Cs d -1 118 -1.529891 1 Cs d -2 + 120 -1.448367 1 Cs d 0 108 -1.414822 1 Cs d -2 + 110 -1.339430 1 Cs d 0 124 1.186293 1 Cs d -1 Vector 172 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= -1.1D-16, -2.6D-16, -4.9D-16, r^2= 3.5D-03 + MO Center= -1.2D-16, -5.0D-17, -1.7D-17, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 2.993736 1 Cs d 0 120 -2.492221 1 Cs d 0 - 110 -2.304772 1 Cs d 0 125 1.780278 1 Cs d 0 - 130 -1.191128 1 Cs d 0 116 -1.059071 1 Cs d 1 - 121 0.881654 1 Cs d 1 111 0.815342 1 Cs d 1 - 135 0.755671 1 Cs d 0 126 -0.629795 1 Cs d 1 + 116 2.518798 1 Cs d 1 121 -2.096846 1 Cs d 1 + 111 -1.939134 1 Cs d 1 113 1.535290 1 Cs d -2 + 126 1.497848 1 Cs d 1 118 -1.278096 1 Cs d -2 + 108 -1.181965 1 Cs d -2 131 -1.002163 1 Cs d 1 + 123 0.912987 1 Cs d -2 117 -0.870937 1 Cs d 2 Vector 173 Occ=0.000000D+00 E= 2.314349D+03 - MO Center= 5.2D-16, 4.7D-15, 8.4D-15, r^2= 4.5D-03 + MO Center= 4.9D-16, -1.6D-15, -1.7D-16, r^2= 4.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 11.767209 1 Cs s 18 -10.587862 1 Cs s @@ -2361,87 +2362,87 @@ task dft 23 1.425507 1 Cs s 14 -0.785135 1 Cs s Vector 174 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 9.7D-17, 7.1D-16, -5.0D-16, r^2= 2.3D-03 + MO Center= 2.0D-16, -6.6D-16, 3.0D-17, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 -4.803293 1 Cs py 54 4.650330 1 Cs py - 60 3.994313 1 Cs py 63 -2.950269 1 Cs py - 51 -2.719049 1 Cs py 58 2.472891 1 Cs pz - 55 -2.394141 1 Cs pz 61 -2.056402 1 Cs pz - 66 2.065521 1 Cs py 64 1.518894 1 Cs pz + 57 -4.649972 1 Cs py 54 4.501892 1 Cs py + 60 3.866815 1 Cs py 63 -2.856096 1 Cs py + 51 -2.632257 1 Cs py 58 -2.568149 1 Cs pz + 55 2.486365 1 Cs pz 61 2.135617 1 Cs pz + 66 1.999589 1 Cs py 64 -1.577403 1 Cs pz Vector 175 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 4.2D-17, 4.7D-16, 6.8D-17, r^2= 2.3D-03 + MO Center= 2.9D-16, -2.9D-17, 3.1D-16, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 -5.057638 1 Cs px 53 4.896575 1 Cs px - 59 4.205821 1 Cs px 62 -3.106492 1 Cs px - 50 -2.863029 1 Cs px 65 2.174895 1 Cs px - 58 -1.601005 1 Cs pz 55 1.550021 1 Cs pz - 68 -1.481890 1 Cs px 61 1.331361 1 Cs pz + 56 -5.158743 1 Cs px 53 4.994460 1 Cs px + 59 4.289898 1 Cs px 62 -3.168592 1 Cs px + 50 -2.920262 1 Cs px 65 2.218372 1 Cs px + 58 -1.601060 1 Cs pz 55 1.550074 1 Cs pz + 68 -1.511513 1 Cs px 61 1.331406 1 Cs pz Vector 176 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= -1.4D-16, 5.2D-16, 1.8D-16, r^2= 2.3D-03 + MO Center= 3.7D-16, -2.3D-16, 1.5D-16, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 -4.533363 1 Cs pz 55 4.388996 1 Cs pz - 61 3.769846 1 Cs pz 64 -2.784473 1 Cs pz - 52 -2.566247 1 Cs pz 57 -2.251954 1 Cs py - 54 2.180240 1 Cs py 67 1.949445 1 Cs pz - 56 1.899240 1 Cs px 60 1.872676 1 Cs py + 58 -4.480067 1 Cs pz 55 4.337398 1 Cs pz + 61 3.725526 1 Cs pz 57 2.748414 1 Cs py + 64 -2.751738 1 Cs pz 54 -2.660889 1 Cs py + 52 -2.536077 1 Cs pz 60 -2.285521 1 Cs py + 67 1.926527 1 Cs pz 63 1.688125 1 Cs py Vector 177 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= 9.7D-17, -4.2D-17, -8.9D-17, r^2= 1.4D-03 + MO Center= -9.7D-17, -1.6D-16, -1.7D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 1.772319 1 Cs d 1 106 -1.448954 1 Cs d 1 - 116 -1.392663 1 Cs d 1 112 1.327091 1 Cs d 2 - 108 -1.284152 1 Cs d -2 107 -1.084960 1 Cs d 2 - 103 1.049855 1 Cs d -2 117 -1.042810 1 Cs d 2 - 113 1.009069 1 Cs d -2 121 0.985480 1 Cs d 1 + 111 2.274157 1 Cs d 1 106 -1.859231 1 Cs d 1 + 116 -1.787001 1 Cs d 1 121 1.264522 1 Cs d 1 + 108 -1.232351 1 Cs d -2 103 1.007505 1 Cs d -2 + 113 0.968364 1 Cs d -2 126 -0.875118 1 Cs d 1 + 118 -0.685236 1 Cs d -2 131 0.588767 1 Cs d 1 Vector 178 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= 2.2D-17, 1.4D-17, -3.0D-17, r^2= 1.4D-03 + MO Center= -4.8D-17, -7.0D-17, 3.8D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 2.471024 1 Cs d -1 104 -2.020178 1 Cs d -1 - 114 -1.941696 1 Cs d -1 119 1.373987 1 Cs d -1 - 124 -0.950874 1 Cs d -1 111 -0.884799 1 Cs d 1 - 106 0.723365 1 Cs d 1 116 0.695262 1 Cs d 1 - 112 0.657369 1 Cs d 2 129 0.639735 1 Cs d -1 + 110 1.619578 1 Cs d 0 105 -1.324081 1 Cs d 0 + 111 -1.308921 1 Cs d 1 115 -1.272641 1 Cs d 0 + 108 -1.265368 1 Cs d -2 109 -1.133695 1 Cs d -1 + 106 1.070105 1 Cs d 1 103 1.034498 1 Cs d -2 + 116 1.028532 1 Cs d 1 113 0.994309 1 Cs d -2 Vector 179 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= 8.7D-17, -7.1D-17, 9.3D-17, r^2= 1.4D-03 + MO Center= 1.4D-17, -5.7D-17, -1.2D-16, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.621257 1 Cs d 2 107 -1.325454 1 Cs d 2 - 117 -1.273961 1 Cs d 2 111 -1.241810 1 Cs d 1 - 110 1.227247 1 Cs d 0 108 -1.075150 1 Cs d -2 - 106 1.015238 1 Cs d 1 105 -1.003332 1 Cs d 0 - 116 0.975797 1 Cs d 1 115 -0.964354 1 Cs d 0 + 109 2.129490 1 Cs d -1 104 -1.740958 1 Cs d -1 + 114 -1.673323 1 Cs d -1 110 1.509283 1 Cs d 0 + 105 -1.233910 1 Cs d 0 115 -1.185973 1 Cs d 0 + 119 1.184081 1 Cs d -1 120 0.839221 1 Cs d 0 + 124 -0.819448 1 Cs d -1 112 0.645065 1 Cs d 2 Vector 180 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= 2.7D-16, -8.6D-17, -1.2D-16, r^2= 1.4D-03 + MO Center= -1.1D-16, 2.1D-16, 4.7D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 2.041633 1 Cs d -2 103 -1.669131 1 Cs d -2 - 113 -1.604287 1 Cs d -2 112 1.336230 1 Cs d 2 - 118 1.135229 1 Cs d -2 107 -1.092431 1 Cs d 2 - 117 -1.049991 1 Cs d 2 111 0.895557 1 Cs d 1 - 123 -0.785640 1 Cs d -2 110 0.756022 1 Cs d 0 + 112 2.466123 1 Cs d 2 107 -2.016172 1 Cs d 2 + 117 -1.937845 1 Cs d 2 122 1.371262 1 Cs d 2 + 109 -1.012622 1 Cs d -1 127 -0.948988 1 Cs d 2 + 104 0.827866 1 Cs d -1 114 0.795704 1 Cs d -1 + 132 0.638466 1 Cs d 2 119 -0.563058 1 Cs d -1 Vector 181 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= 1.5D-16, 8.9D-18, -2.7D-16, r^2= 1.4D-03 + MO Center= -2.3D-16, 7.3D-17, 1.2D-16, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 2.160078 1 Cs d 0 105 -1.765966 1 Cs d 0 - 115 -1.697359 1 Cs d 0 120 1.201089 1 Cs d 0 - 111 1.066923 1 Cs d 1 112 -0.893942 1 Cs d 2 - 106 -0.872260 1 Cs d 1 116 -0.838373 1 Cs d 1 - 125 -0.831219 1 Cs d 0 107 0.730840 1 Cs d 2 + 108 2.031662 1 Cs d -2 103 -1.660980 1 Cs d -2 + 113 -1.596452 1 Cs d -2 110 1.496649 1 Cs d 0 + 105 -1.223582 1 Cs d 0 115 -1.176046 1 Cs d 0 + 118 1.129685 1 Cs d -2 120 0.832197 1 Cs d 0 + 123 -0.781803 1 Cs d -2 112 -0.633371 1 Cs d 2 Vector 182 Occ=0.000000D+00 E= 6.303720D+03 - MO Center= -3.3D-16, 9.8D-16, -1.0D-17, r^2= 1.6D-03 + MO Center= 5.4D-16, 6.2D-17, -1.3D-16, r^2= 1.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -9.282164 1 Cs s 15 8.580986 1 Cs s @@ -2451,87 +2452,87 @@ task dft 22 -1.446395 1 Cs s 23 0.811815 1 Cs s Vector 183 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= -7.7D-18, 7.1D-17, 1.2D-17, r^2= 8.5D-04 + MO Center= 1.1D-16, -1.9D-17, 3.0D-17, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.128776 1 Cs py 54 -3.064747 1 Cs py - 57 2.578706 1 Cs py 52 2.145602 1 Cs pz - 55 -2.101693 1 Cs pz 48 -2.040215 1 Cs py - 60 -2.028986 1 Cs py 58 1.768384 1 Cs pz - 63 1.493725 1 Cs py 49 -1.399106 1 Cs pz + 50 3.830484 1 Cs px 53 -3.752096 1 Cs px + 56 3.157048 1 Cs px 47 -2.497786 1 Cs px + 59 -2.484039 1 Cs px 62 1.828732 1 Cs px + 65 -1.292513 1 Cs px 68 0.888809 1 Cs px + 71 -0.543337 1 Cs px 74 0.291361 1 Cs px Vector 184 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= -3.1D-17, 1.6D-16, 6.0D-17, r^2= 8.5D-04 + MO Center= -2.0D-18, -6.9D-17, 3.3D-17, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 3.302342 1 Cs px 53 -3.234762 1 Cs px - 56 2.721759 1 Cs px 47 -2.153394 1 Cs px - 59 -2.141543 1 Cs px 62 1.576589 1 Cs px - 51 -1.486425 1 Cs py 54 1.456006 1 Cs py - 52 1.271542 1 Cs pz 55 -1.245521 1 Cs pz + 51 3.825000 1 Cs py 54 -3.746724 1 Cs py + 57 3.152528 1 Cs py 48 -2.494209 1 Cs py + 60 -2.480483 1 Cs py 63 1.826113 1 Cs py + 66 -1.290663 1 Cs py 69 0.887536 1 Cs py + 72 -0.542559 1 Cs py 75 0.290944 1 Cs py Vector 185 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= -1.5D-18, 2.5D-16, 5.6D-17, r^2= 8.5D-04 + MO Center= 3.7D-17, -9.9D-17, 7.7D-18, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.917416 1 Cs pz 55 -2.857713 1 Cs pz - 58 2.404506 1 Cs pz 49 -1.902391 1 Cs pz - 61 -1.891922 1 Cs pz 50 -1.867452 1 Cs px - 53 1.829236 1 Cs px 51 -1.653193 1 Cs py - 54 1.619362 1 Cs py 56 -1.539136 1 Cs px + 52 3.832636 1 Cs pz 55 -3.754203 1 Cs pz + 58 3.158821 1 Cs pz 49 -2.499188 1 Cs pz + 61 -2.485434 1 Cs pz 64 1.829759 1 Cs pz + 67 -1.293239 1 Cs pz 70 0.889308 1 Cs pz + 73 -0.543642 1 Cs pz 76 0.291524 1 Cs pz Vector 186 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -9.1D-17, -2.1D-17, -7.3D-17, r^2= 5.0D-04 + MO Center= -6.7D-17, 2.3D-17, -3.2D-17, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 -1.382176 1 Cs d 2 105 1.344861 1 Cs d 0 - 102 1.132009 1 Cs d 2 100 -1.101448 1 Cs d 0 - 112 1.059074 1 Cs d 2 110 -1.030482 1 Cs d 0 - 103 0.921843 1 Cs d -2 98 -0.754995 1 Cs d -2 - 117 -0.727751 1 Cs d 2 108 -0.706350 1 Cs d -2 + 106 2.057469 1 Cs d 1 101 -1.685078 1 Cs d 1 + 111 -1.576509 1 Cs d 1 116 1.083310 1 Cs d 1 + 121 -0.752777 1 Cs d 1 107 0.552803 1 Cs d 2 + 126 0.525851 1 Cs d 1 104 0.466168 1 Cs d -1 + 102 -0.452749 1 Cs d 2 112 -0.423578 1 Cs d 2 Vector 187 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -2.1D-17, -1.4D-17, -6.3D-18, r^2= 5.0D-04 + MO Center= -1.2D-16, -9.1D-17, 2.1D-17, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 1.346410 1 Cs d 1 107 1.184536 1 Cs d 2 - 105 1.155347 1 Cs d 0 101 -1.102717 1 Cs d 1 - 111 -1.031669 1 Cs d 1 102 -0.970141 1 Cs d 2 - 100 -0.946236 1 Cs d 0 112 -0.907635 1 Cs d 2 - 110 -0.885270 1 Cs d 0 116 0.708919 1 Cs d 1 + 107 1.426594 1 Cs d 2 104 1.303979 1 Cs d -1 + 102 -1.168388 1 Cs d 2 112 -1.093109 1 Cs d 2 + 99 -1.067965 1 Cs d -1 109 -0.999157 1 Cs d -1 + 117 0.751138 1 Cs d 2 106 -0.723748 1 Cs d 1 + 105 -0.708261 1 Cs d 0 114 0.686578 1 Cs d -1 Vector 188 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 1.7D-16, -8.6D-17, -4.3D-17, r^2= 5.0D-04 + MO Center= 7.1D-19, 8.5D-17, 3.9D-18, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.854129 1 Cs d -2 98 -1.518541 1 Cs d -2 - 108 -1.420702 1 Cs d -2 107 1.012233 1 Cs d 2 - 113 0.976246 1 Cs d -2 102 -0.829024 1 Cs d 2 - 112 -0.775610 1 Cs d 2 118 -0.678380 1 Cs d -2 - 117 0.532966 1 Cs d 2 123 0.473881 1 Cs d -2 + 107 -1.317643 1 Cs d 2 103 1.230598 1 Cs d -2 + 104 1.178628 1 Cs d -1 102 1.079156 1 Cs d 2 + 98 -1.007866 1 Cs d -2 112 1.009627 1 Cs d 2 + 99 -0.965303 1 Cs d -1 108 -0.942930 1 Cs d -2 + 109 -0.903108 1 Cs d -1 117 -0.693773 1 Cs d 2 Vector 189 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 7.2D-17, 5.0D-17, 1.3D-16, r^2= 5.0D-04 + MO Center= -5.9D-17, 6.6D-18, 4.9D-17, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 -1.306332 1 Cs d 1 104 1.262066 1 Cs d -1 - 101 1.069892 1 Cs d 1 99 -1.033639 1 Cs d -1 - 111 1.000960 1 Cs d 1 105 0.995587 1 Cs d 0 - 109 -0.967042 1 Cs d -1 100 -0.815391 1 Cs d 0 - 110 -0.762855 1 Cs d 0 116 -0.687817 1 Cs d 1 + 103 1.635975 1 Cs d -2 98 -1.339872 1 Cs d -2 + 108 -1.253544 1 Cs d -2 104 -1.149588 1 Cs d -1 + 99 0.941518 1 Cs d -1 109 0.880856 1 Cs d -1 + 113 0.861383 1 Cs d -2 107 0.660551 1 Cs d 2 + 114 -0.605287 1 Cs d -1 118 -0.598563 1 Cs d -2 Vector 190 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 2.1D-17, -5.9D-17, -4.7D-17, r^2= 5.0D-04 + MO Center= -3.1D-17, 5.1D-17, -2.8D-17, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.697693 1 Cs d -1 99 -1.390419 1 Cs d -1 - 109 -1.300835 1 Cs d -1 106 0.998100 1 Cs d 1 - 114 0.893879 1 Cs d -1 101 -0.817449 1 Cs d 1 - 105 -0.797190 1 Cs d 0 111 -0.764781 1 Cs d 1 - 100 0.652902 1 Cs d 0 119 -0.621144 1 Cs d -1 + 105 1.946497 1 Cs d 0 100 -1.594191 1 Cs d 0 + 110 -1.491478 1 Cs d 0 115 1.024880 1 Cs d 0 + 103 0.755062 1 Cs d -2 120 -0.712175 1 Cs d 0 + 98 -0.618400 1 Cs d -2 108 -0.578557 1 Cs d -2 + 107 0.510219 1 Cs d 2 125 0.497489 1 Cs d 0 Vector 191 Occ=0.000000D+00 E= 1.654513D+04 - MO Center= 1.6D-16, -8.7D-17, 4.0D-16, r^2= 5.9D-04 + MO Center= -1.6D-16, -1.4D-16, 4.0D-17, r^2= 5.9D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -7.309578 1 Cs s 14 7.187692 1 Cs s @@ -2541,37 +2542,37 @@ task dft 21 -1.345487 1 Cs s 22 0.839751 1 Cs s Vector 192 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -1.4D-17, 6.0D-17, -4.6D-17, r^2= 2.8D-04 + MO Center= 1.4D-17, -4.6D-17, 1.3D-17, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 2.302187 1 Cs px 50 -2.092711 1 Cs px - 53 1.747057 1 Cs px 44 -1.721318 1 Cs px - 56 -1.427461 1 Cs px 49 1.367447 1 Cs pz - 52 -1.243022 1 Cs pz 59 1.130311 1 Cs px - 55 1.037712 1 Cs pz 46 -1.022424 1 Cs pz + 49 2.414934 1 Cs pz 52 -2.195199 1 Cs pz + 55 1.832617 1 Cs pz 46 -1.805617 1 Cs pz + 58 -1.497369 1 Cs pz 61 1.185666 1 Cs pz + 48 -1.095321 1 Cs py 51 0.995658 1 Cs py + 64 -0.882757 1 Cs pz 54 -0.831205 1 Cs py Vector 193 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= 4.2D-17, 2.4D-17, -3.2D-17, r^2= 2.8D-04 + MO Center= -6.6D-18, 1.4D-17, 2.5D-17, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 2.182765 1 Cs py 51 -1.984155 1 Cs py - 54 1.656431 1 Cs py 45 -1.632027 1 Cs py - 57 -1.353414 1 Cs py 49 -1.284867 1 Cs pz - 52 1.167957 1 Cs pz 60 1.071678 1 Cs py - 55 -0.975045 1 Cs pz 46 0.960680 1 Cs pz + 48 2.042361 1 Cs py 51 -1.856526 1 Cs py + 47 1.602579 1 Cs px 54 1.549883 1 Cs py + 45 -1.527049 1 Cs py 50 -1.456760 1 Cs px + 57 -1.266357 1 Cs py 53 1.216147 1 Cs px + 44 -1.198229 1 Cs px 60 1.002743 1 Cs py Vector 194 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= -5.4D-17, -4.7D-17, -2.2D-17, r^2= 2.8D-04 + MO Center= 1.1D-16, -1.1D-16, 2.4D-17, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 1.914047 1 Cs pz 52 -1.739888 1 Cs pz - 48 1.550972 1 Cs py 55 1.452510 1 Cs pz - 46 -1.431110 1 Cs pz 51 -1.409849 1 Cs py - 58 -1.186796 1 Cs pz 54 1.176984 1 Cs py - 45 -1.159643 1 Cs py 47 -1.056069 1 Cs px + 47 2.112670 1 Cs px 50 -1.920438 1 Cs px + 53 1.603239 1 Cs px 44 -1.579618 1 Cs px + 48 -1.346627 1 Cs py 56 -1.309952 1 Cs px + 51 1.224097 1 Cs py 59 1.037263 1 Cs px + 54 -1.021913 1 Cs py 45 1.006857 1 Cs py Vector 195 Occ=0.000000D+00 E= 4.251422D+04 - MO Center= -5.0D-17, 4.6D-17, 4.4D-17, r^2= 2.1D-04 + MO Center= 4.8D-17, 1.3D-17, 3.7D-18, r^2= 2.1D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.889298 1 Cs s 14 -5.697694 1 Cs s @@ -2581,37 +2582,37 @@ task dft 20 -1.138268 1 Cs s 21 0.786320 1 Cs s Vector 196 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= 7.6D-19, 3.3D-17, -3.8D-17, r^2= 8.3D-05 + MO Center= -2.8D-17, -2.8D-19, -2.8D-17, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.726130 1 Cs py 42 -1.538929 1 Cs py - 48 -1.410712 1 Cs py 51 1.138403 1 Cs py - 54 -0.941937 1 Cs py 57 0.779233 1 Cs py - 60 -0.624311 1 Cs py 46 -0.569063 1 Cs pz - 43 0.507348 1 Cs pz 63 0.468539 1 Cs py + 44 1.452012 1 Cs px 41 -1.294540 1 Cs px + 47 -1.186685 1 Cs px 46 1.026104 1 Cs pz + 50 0.957619 1 Cs px 43 -0.914822 1 Cs pz + 49 -0.838603 1 Cs pz 53 -0.792353 1 Cs px + 52 0.676728 1 Cs pz 56 0.655487 1 Cs px Vector 197 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= 1.1D-17, -7.7D-18, -4.3D-17, r^2= 8.3D-05 + MO Center= -5.3D-18, -2.3D-19, 1.0D-17, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.366166 1 Cs pz 43 -1.218004 1 Cs pz - 49 -1.116525 1 Cs pz 44 -1.106003 1 Cs px - 41 0.986055 1 Cs px 47 0.903902 1 Cs px - 52 0.901003 1 Cs pz 55 -0.745508 1 Cs pz - 50 -0.729422 1 Cs px 58 0.616734 1 Cs pz + 45 1.733469 1 Cs py 42 -1.545473 1 Cs py + 48 -1.416711 1 Cs py 51 1.143243 1 Cs py + 54 -0.945943 1 Cs py 57 0.782547 1 Cs py + 60 -0.626966 1 Cs py 44 0.533817 1 Cs px + 41 -0.475924 1 Cs px 63 0.470531 1 Cs py Vector 198 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= -1.1D-16, -1.2D-17, -8.7D-17, r^2= 8.3D-05 + MO Center= -1.3D-17, -2.5D-18, 4.3D-17, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.442260 1 Cs px 41 -1.285845 1 Cs px - 47 -1.178715 1 Cs px 46 1.055216 1 Cs pz - 50 0.951188 1 Cs px 43 -0.940777 1 Cs pz - 49 -0.862395 1 Cs pz 53 -0.787032 1 Cs px - 52 0.695927 1 Cs pz 56 0.651085 1 Cs px + 46 1.495656 1 Cs pz 43 -1.333450 1 Cs pz + 49 -1.222353 1 Cs pz 52 0.986403 1 Cs pz + 44 -0.954162 1 Cs px 41 0.850682 1 Cs px + 55 -0.816170 1 Cs pz 47 0.779807 1 Cs px + 58 0.675190 1 Cs pz 50 -0.629281 1 Cs px Vector 199 Occ=0.000000D+00 E= 1.079685D+05 - MO Center= 4.4D-18, -1.4D-17, 9.3D-18, r^2= 7.7D-05 + MO Center= 6.4D-18, -3.8D-19, -6.1D-18, r^2= 7.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.746343 1 Cs s 13 -4.402187 1 Cs s @@ -2621,37 +2622,37 @@ task dft 19 -0.892237 1 Cs s 20 0.660780 1 Cs s Vector 200 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= 4.5D-18, 1.5D-17, -1.6D-17, r^2= 2.0D-05 + MO Center= -6.2D-18, 5.1D-18, -2.4D-18, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.073280 1 Cs py 42 -0.972271 1 Cs py - 40 -0.816637 1 Cs pz 43 0.739782 1 Cs pz - 45 0.686072 1 Cs py 46 -0.522018 1 Cs pz - 48 -0.515968 1 Cs py 51 0.418775 1 Cs py - 49 0.392590 1 Cs pz 54 -0.351763 1 Cs py + 38 1.236657 1 Cs px 41 -1.120272 1 Cs px + 44 0.790507 1 Cs px 47 -0.594510 1 Cs px + 39 -0.518410 1 Cs py 50 0.482522 1 Cs px + 42 0.469621 1 Cs py 53 -0.405309 1 Cs px + 56 0.338939 1 Cs px 45 -0.331383 1 Cs py Vector 201 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -1.7D-17, -2.0D-17, -2.8D-17, r^2= 2.0D-05 + MO Center= -3.8D-18, 3.3D-18, 1.6D-18, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.029940 1 Cs pz 43 -0.933010 1 Cs pz - 39 0.721270 1 Cs py 46 0.658368 1 Cs pz - 42 -0.653390 1 Cs py 38 0.505348 1 Cs px - 49 -0.495133 1 Cs pz 45 0.461057 1 Cs py - 41 -0.457788 1 Cs px 52 0.401865 1 Cs pz + 39 1.250288 1 Cs py 42 -1.132620 1 Cs py + 45 0.799221 1 Cs py 48 -0.601063 1 Cs py + 38 0.500071 1 Cs px 51 0.487841 1 Cs py + 41 -0.453008 1 Cs px 54 -0.409777 1 Cs py + 57 0.342675 1 Cs py 44 0.319660 1 Cs px Vector 202 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -1.4D-17, -2.9D-18, 1.9D-18, r^2= 2.0D-05 + MO Center= -6.8D-19, -1.7D-18, 4.8D-18, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.250380 1 Cs px 41 -1.132703 1 Cs px - 44 0.799279 1 Cs px 47 -0.601107 1 Cs px - 50 0.487877 1 Cs px 53 -0.409807 1 Cs px - 39 -0.405246 1 Cs py 42 0.367107 1 Cs py - 56 0.342700 1 Cs px 40 -0.329713 1 Cs pz + 40 1.332282 1 Cs pz 43 -1.206898 1 Cs pz + 46 0.851634 1 Cs pz 49 -0.640481 1 Cs pz + 52 0.519834 1 Cs pz 55 -0.436650 1 Cs pz + 58 0.365148 1 Cs pz 61 -0.294470 1 Cs pz + 38 -0.238733 1 Cs px 64 0.221835 1 Cs pz Vector 203 Occ=0.000000D+00 E= 2.711637D+05 - MO Center= -3.1D-18, -2.2D-18, 1.6D-19, r^2= 2.7D-05 + MO Center= 2.9D-19, -8.1D-19, 4.4D-18, r^2= 2.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.776508 1 Cs s 12 -3.362918 1 Cs s @@ -2661,7 +2662,7 @@ task dft 18 -0.655427 1 Cs s 19 0.508807 1 Cs s Vector 204 Occ=0.000000D+00 E= 6.687642D+05 - MO Center= 1.8D-17, 1.0D-17, 7.1D-18, r^2= 8.7D-06 + MO Center= 3.4D-18, -5.0D-18, 2.6D-17, r^2= 8.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.988765 1 Cs s 11 -2.546400 1 Cs s @@ -2671,37 +2672,37 @@ task dft 17 -0.462084 1 Cs s 18 0.364106 1 Cs s Vector 205 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -2.3D-17, 4.3D-18, -9.1D-18, r^2= 3.9D-06 + MO Center= -1.5D-17, 3.5D-18, -2.4D-17, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.061972 1 Cs px 38 -0.752784 1 Cs px - 37 0.453832 1 Cs pz 41 0.442243 1 Cs px - 40 -0.321701 1 Cs pz 44 -0.295501 1 Cs px - 36 -0.262010 1 Cs py 47 0.225454 1 Cs px - 43 0.188992 1 Cs pz 39 0.185727 1 Cs py + 37 0.905508 1 Cs pz 35 0.740549 1 Cs px + 40 -0.641874 1 Cs pz 38 -0.524942 1 Cs px + 43 0.377085 1 Cs pz 41 0.308391 1 Cs px + 46 -0.251964 1 Cs pz 44 -0.206063 1 Cs px + 49 0.192237 1 Cs pz 36 -0.184503 1 Cs py Vector 206 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= 2.0D-18, -7.2D-18, -1.2D-17, r^2= 3.9D-06 + MO Center= 3.6D-18, -3.8D-18, -4.2D-18, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.964597 1 Cs pz 40 -0.683759 1 Cs pz - 36 0.637981 1 Cs py 39 -0.452236 1 Cs py - 43 0.401692 1 Cs pz 46 -0.268406 1 Cs pz - 42 0.265678 1 Cs py 35 -0.254816 1 Cs px - 49 0.204781 1 Cs pz 38 0.180628 1 Cs px + 36 0.867337 1 Cs py 39 -0.614816 1 Cs py + 37 0.608945 1 Cs pz 35 -0.528497 1 Cs px + 40 -0.431654 1 Cs pz 38 0.374628 1 Cs px + 42 0.361190 1 Cs py 43 0.253586 1 Cs pz + 45 -0.241343 1 Cs py 41 -0.220085 1 Cs px Vector 207 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -3.7D-18, -8.4D-18, 5.6D-18, r^2= 3.9D-06 + MO Center= 7.2D-18, 8.5D-18, -5.5D-18, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.962667 1 Cs py 39 -0.682392 1 Cs py - 37 -0.515739 1 Cs pz 35 0.457910 1 Cs px - 42 0.400889 1 Cs py 40 0.365585 1 Cs pz - 38 -0.324592 1 Cs px 45 -0.267869 1 Cs py - 43 -0.214772 1 Cs pz 48 0.204372 1 Cs py + 36 0.784909 1 Cs py 35 0.758074 1 Cs px + 39 -0.556387 1 Cs py 38 -0.537364 1 Cs px + 37 -0.460043 1 Cs pz 40 0.326104 1 Cs pz + 42 0.326864 1 Cs py 41 0.315689 1 Cs px + 45 -0.218407 1 Cs py 44 -0.210939 1 Cs px Vector 208 Occ=0.000000D+00 E= 1.609339D+06 - MO Center= -9.6D-20, -1.5D-19, 2.2D-19, r^2= 2.7D-06 + MO Center= 3.6D-19, 2.1D-19, 2.4D-19, r^2= 2.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.364471 1 Cs s 10 -1.919494 1 Cs s @@ -2711,37 +2712,37 @@ task dft 16 -0.320217 1 Cs s 17 0.247945 1 Cs s Vector 209 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -3.6D-19, 1.5D-20, 7.0D-20, r^2= 5.1D-07 + MO Center= -3.0D-19, -1.9D-20, -8.9D-19, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.987873 1 Cs px 35 -0.493075 1 Cs px - 34 0.337529 1 Cs pz 33 -0.305111 1 Cs py - 38 0.236187 1 Cs px 37 -0.168470 1 Cs pz - 36 0.152290 1 Cs py 41 -0.134323 1 Cs px - 44 0.091437 1 Cs px 40 0.080699 1 Cs pz + 34 0.783907 1 Cs pz 32 0.675675 1 Cs px + 37 -0.391270 1 Cs pz 35 -0.337249 1 Cs px + 33 -0.334460 1 Cs py 40 0.187422 1 Cs pz + 36 0.166938 1 Cs py 38 0.161545 1 Cs px + 43 -0.106589 1 Cs pz 41 -0.091873 1 Cs px Vector 210 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= 3.7D-19, -6.0D-19, -5.6D-19, r^2= 5.1D-07 + MO Center= -6.0D-20, -2.0D-19, -6.9D-19, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.932376 1 Cs pz 33 0.538932 1 Cs py - 37 -0.465375 1 Cs pz 36 -0.268996 1 Cs py - 40 0.222919 1 Cs pz 32 -0.152114 1 Cs px - 39 0.128851 1 Cs py 43 -0.126777 1 Cs pz - 46 0.086301 1 Cs pz 35 0.075924 1 Cs px + 34 -0.752195 1 Cs pz 32 0.733591 1 Cs px + 37 0.375442 1 Cs pz 35 -0.366156 1 Cs px + 33 -0.280995 1 Cs py 40 -0.179840 1 Cs pz + 38 0.175392 1 Cs px 36 0.140253 1 Cs py + 43 0.102277 1 Cs pz 41 -0.099748 1 Cs px Vector 211 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= 4.3D-20, 4.3D-19, -3.5D-19, r^2= 5.1D-07 + MO Center= -1.3D-19, 3.4D-19, 1.3D-19, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.894075 1 Cs py 34 -0.446834 1 Cs pz - 36 -0.446258 1 Cs py 32 0.428812 1 Cs px - 37 0.223028 1 Cs pz 35 -0.214032 1 Cs px - 39 0.213762 1 Cs py 42 -0.121569 1 Cs py - 40 -0.106832 1 Cs pz 38 0.102523 1 Cs px + 33 0.996037 1 Cs py 36 -0.497150 1 Cs py + 32 0.433841 1 Cs px 39 0.238139 1 Cs py + 35 -0.216542 1 Cs px 42 -0.135433 1 Cs py + 38 0.103726 1 Cs px 45 0.092193 1 Cs py + 48 -0.071291 1 Cs py 41 -0.058990 1 Cs px Vector 212 Occ=0.000000D+00 E= 3.788636D+06 - MO Center= -6.0D-21, -1.1D-19, 3.0D-20, r^2= 7.3D-07 + MO Center= 3.0D-20, -2.4D-19, 1.5D-19, r^2= 7.3D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.878793 1 Cs s 9 -1.436682 1 Cs s @@ -2751,7 +2752,7 @@ task dft 15 -0.212710 1 Cs s 16 0.163685 1 Cs s Vector 213 Occ=0.000000D+00 E= 9.115002D+06 - MO Center= -9.3D-21, -4.3D-20, 9.2D-21, r^2= 1.6D-07 + MO Center= 5.4D-20, -6.0D-20, -4.0D-21, r^2= 1.6D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.394638 1 Cs s 6 -1.197374 1 Cs s @@ -2761,7 +2762,7 @@ task dft 5 -0.134486 1 Cs s 14 -0.125574 1 Cs s Vector 214 Occ=0.000000D+00 E= 2.193258D+07 - MO Center= 4.6D-21, -1.5D-20, 1.9D-20, r^2= 3.3D-08 + MO Center= -2.2D-20, -4.0D-20, 1.0D-20, r^2= 3.3D-08 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -1.267698 1 Cs s 5 1.192455 1 Cs s @@ -2771,7 +2772,7 @@ task dft 12 -0.095088 1 Cs s 13 0.071754 1 Cs s Vector 215 Occ=0.000000D+00 E= 5.099361D+07 - MO Center= -4.9D-21, 2.9D-21, 3.1D-21, r^2= 6.8D-09 + MO Center= -1.5D-20, -7.7D-21, 5.0D-21, r^2= 6.8D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.309296 1 Cs s 4 -1.173129 1 Cs s @@ -2781,7 +2782,7 @@ task dft 11 0.056263 1 Cs s 2 -0.053589 1 Cs s Vector 216 Occ=0.000000D+00 E= 1.148685D+08 - MO Center= -1.9D-21, 5.5D-21, -3.9D-22, r^2= 1.3D-09 + MO Center= -6.6D-21, 5.6D-21, 2.6D-21, r^2= 1.3D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.299719 1 Cs s 3 -1.104427 1 Cs s @@ -2791,7 +2792,7 @@ task dft 10 0.033727 1 Cs s 1 -0.033174 1 Cs s Vector 217 Occ=0.000000D+00 E= 2.497735D+08 - MO Center= 5.1D-22, 5.3D-21, -2.2D-21, r^2= 3.4D-10 + MO Center= 2.7D-21, 5.7D-21, 2.3D-22, r^2= 3.4D-10 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.422409 1 Cs s 2 -1.242480 1 Cs s @@ -2800,7 +2801,7 @@ task dft 7 0.061727 1 Cs s 8 -0.036196 1 Cs s Vector 218 Occ=0.000000D+00 E= 3.467943D+09 - MO Center= -1.6D-22, -7.3D-22, -6.8D-22, r^2= 5.3D-11 + MO Center= 5.3D-22, -1.4D-22, -6.4D-22, r^2= 5.3D-11 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.377416 1 Cs s 2 -1.340065 1 Cs s @@ -2812,7 +2813,7 @@ task dft ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.328426D+03 - MO Center= -1.5D-16, 4.0D-16, -6.3D-18, r^2= 2.4D-04 + MO Center= 8.8D-17, -8.7D-17, 5.4D-17, r^2= 2.4D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.353860 1 Cs s 15 0.329041 1 Cs s @@ -2820,7 +2821,7 @@ task dft 13 0.085109 1 Cs s 12 0.034255 1 Cs s Vector 2 Occ=1.000000D+00 E=-2.122354D+02 - MO Center= 4.9D-13, -4.4D-13, 1.3D-13, r^2= 4.1D-03 + MO Center= -1.5D-12, 1.8D-12, -3.2D-12, r^2= 4.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.589642 1 Cs s 18 0.415856 1 Cs s @@ -2829,37 +2830,37 @@ task dft 14 -0.071575 1 Cs s 13 -0.029991 1 Cs s Vector 3 Occ=1.000000D+00 E=-1.901045D+02 - MO Center= -3.9D-13, 5.7D-13, -8.7D-14, r^2= 3.3D-03 + MO Center= 1.7D-14, -9.8D-14, -6.3D-14, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.309980 1 Cs py 63 0.236739 1 Cs py - 57 0.212801 1 Cs py 59 -0.212100 1 Cs px - 62 -0.161986 1 Cs px 56 -0.145606 1 Cs px - 54 0.097509 1 Cs py 53 -0.066719 1 Cs px - 66 0.065438 1 Cs py 61 -0.050185 1 Cs pz + 60 0.315833 1 Cs py 63 0.241209 1 Cs py + 57 0.216819 1 Cs py 61 0.202327 1 Cs pz + 64 0.154522 1 Cs pz 58 0.138897 1 Cs pz + 54 0.099350 1 Cs py 66 0.066674 1 Cs py + 55 0.063645 1 Cs pz 59 -0.053902 1 Cs px Vector 4 Occ=1.000000D+00 E=-1.901045D+02 - MO Center= 2.7D-14, -9.0D-17, -1.3D-13, r^2= 3.3D-03 + MO Center= -5.3D-13, -2.4D-13, 2.3D-13, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.370913 1 Cs pz 64 0.283275 1 Cs pz - 58 0.254630 1 Cs pz 55 0.116677 1 Cs pz - 67 0.078302 1 Cs pz 59 -0.077230 1 Cs px - 62 -0.058982 1 Cs px 56 -0.053018 1 Cs px - 52 0.040818 1 Cs pz + 59 0.321069 1 Cs px 62 0.245208 1 Cs px + 56 0.220413 1 Cs px 60 0.144526 1 Cs py + 61 -0.140069 1 Cs pz 63 0.110378 1 Cs py + 64 -0.106974 1 Cs pz 53 0.100997 1 Cs px + 57 0.099217 1 Cs py 58 -0.096157 1 Cs pz Vector 5 Occ=1.000000D+00 E=-1.901045D+02 - MO Center= -1.7D-13, -1.2D-13, -3.2D-14, r^2= 3.3D-03 + MO Center= 1.7D-12, -1.3D-12, 2.6D-12, r^2= 3.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.304371 1 Cs px 62 0.232455 1 Cs px - 60 0.217837 1 Cs py 56 0.208950 1 Cs px - 63 0.166367 1 Cs py 57 0.149544 1 Cs py - 53 0.095745 1 Cs px 54 0.068524 1 Cs py - 65 0.064254 1 Cs px 61 0.059143 1 Cs pz + 61 0.288161 1 Cs pz 64 0.220075 1 Cs pz + 58 0.197822 1 Cs pz 59 0.193912 1 Cs px + 60 -0.151506 1 Cs py 62 0.148095 1 Cs px + 56 0.133120 1 Cs px 63 -0.115709 1 Cs py + 57 -0.104008 1 Cs py 55 0.090646 1 Cs pz Vector 6 Occ=1.000000D+00 E=-4.576573D+01 - MO Center= 3.9D-11, -1.8D-11, 9.2D-11, r^2= 2.8D-02 + MO Center= -4.1D-12, 7.0D-13, -1.1D-11, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.881682 1 Cs s 19 -0.614441 1 Cs s @@ -2868,87 +2869,87 @@ task dft 17 0.043425 1 Cs s 14 0.032623 1 Cs s Vector 7 Occ=1.000000D+00 E=-3.847591D+01 - MO Center= -3.0D-11, 5.8D-11, -4.3D-11, r^2= 2.8D-02 + MO Center= 4.9D-12, -9.3D-13, 7.2D-13, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.419372 1 Cs py 70 -0.305167 1 Cs pz - 68 -0.219576 1 Cs px 66 0.218214 1 Cs py - 72 0.196949 1 Cs py 60 -0.159258 1 Cs py - 67 -0.158789 1 Cs pz 73 -0.143315 1 Cs pz - 61 0.115889 1 Cs pz 65 -0.114253 1 Cs px + 68 0.555130 1 Cs px 65 0.288854 1 Cs px + 71 0.260704 1 Cs px 59 -0.210813 1 Cs px + 56 -0.135415 1 Cs px 62 -0.108322 1 Cs px + 70 0.070534 1 Cs pz 69 -0.063789 1 Cs py + 53 -0.058922 1 Cs px 67 0.036701 1 Cs pz Vector 8 Occ=1.000000D+00 E=-3.847591D+01 - MO Center= -3.3D-11, -2.3D-11, -8.9D-12, r^2= 2.8D-02 + MO Center= -4.9D-13, -3.9D-12, 1.1D-12, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.445399 1 Cs px 69 0.322264 1 Cs py - 65 0.231757 1 Cs px 71 0.209172 1 Cs px - 59 -0.169142 1 Cs px 66 0.167685 1 Cs py - 72 0.151344 1 Cs py 60 -0.122381 1 Cs py - 70 0.122390 1 Cs pz 56 -0.108648 1 Cs px + 69 0.526060 1 Cs py 66 0.273728 1 Cs py + 72 0.247052 1 Cs py 60 -0.199774 1 Cs py + 70 -0.182947 1 Cs pz 57 -0.128324 1 Cs py + 63 -0.102650 1 Cs py 67 -0.095194 1 Cs pz + 73 -0.085917 1 Cs pz 68 0.083693 1 Cs px Vector 9 Occ=1.000000D+00 E=-3.847591D+01 - MO Center= 2.5D-11, -1.8D-11, -3.9D-11, r^2= 2.8D-02 + MO Center= -8.4D-13, 2.9D-12, 9.7D-12, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.457283 1 Cs pz 68 -0.265743 1 Cs px - 67 0.237940 1 Cs pz 73 0.214752 1 Cs pz - 69 0.193615 1 Cs py 61 -0.173655 1 Cs pz - 65 -0.138276 1 Cs px 71 -0.124800 1 Cs px - 58 -0.111547 1 Cs pz 59 0.100917 1 Cs px + 70 0.527986 1 Cs pz 67 0.274730 1 Cs pz + 73 0.247957 1 Cs pz 61 -0.200505 1 Cs pz + 69 0.190802 1 Cs py 58 -0.128794 1 Cs pz + 64 -0.103025 1 Cs pz 66 0.099281 1 Cs py + 72 0.089606 1 Cs py 60 -0.072458 1 Cs py Vector 10 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= -1.0D-12, 1.1D-12, -1.5D-12, r^2= 2.5D-02 + MO Center= 7.2D-13, -3.5D-13, 1.6D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.364892 1 Cs d 0 135 0.336238 1 Cs d 0 - 125 0.220393 1 Cs d 0 140 0.123557 1 Cs d 0 - 120 0.087488 1 Cs d 0 128 0.081756 1 Cs d -2 - 133 0.075336 1 Cs d -2 129 -0.065876 1 Cs d -1 - 134 -0.060703 1 Cs d -1 123 0.049380 1 Cs d -2 + 128 0.218183 1 Cs d -2 133 0.201050 1 Cs d -2 + 130 0.191191 1 Cs d 0 129 -0.185319 1 Cs d -1 + 135 0.176177 1 Cs d 0 134 -0.170766 1 Cs d -1 + 123 0.131782 1 Cs d -2 131 0.131681 1 Cs d 1 + 136 0.121341 1 Cs d 1 125 0.115478 1 Cs d 0 Vector 11 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= -4.3D-14, -3.5D-14, 2.2D-14, r^2= 2.5D-02 + MO Center= 4.5D-14, 5.3D-14, -4.2D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.306816 1 Cs d -2 133 0.282723 1 Cs d -2 - 131 0.200054 1 Cs d 1 123 0.185315 1 Cs d -2 - 136 0.184345 1 Cs d 1 126 0.120832 1 Cs d 1 - 138 0.103892 1 Cs d -2 129 0.078147 1 Cs d -1 - 118 0.073564 1 Cs d -2 130 -0.073150 1 Cs d 0 + 131 0.338502 1 Cs d 1 136 0.311920 1 Cs d 1 + 126 0.204453 1 Cs d 1 129 0.133106 1 Cs d -1 + 134 0.122653 1 Cs d -1 141 0.114621 1 Cs d 1 + 130 -0.103746 1 Cs d 0 135 -0.095599 1 Cs d 0 + 121 0.081161 1 Cs d 1 124 0.080395 1 Cs d -1 Vector 12 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= -4.1D-13, -2.7D-13, -1.6D-13, r^2= 2.5D-02 + MO Center= 3.7D-13, 6.8D-13, 1.6D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.274719 1 Cs d -1 134 0.253146 1 Cs d -1 - 131 -0.239878 1 Cs d 1 136 -0.221042 1 Cs d 1 - 124 0.165929 1 Cs d -1 126 -0.144885 1 Cs d 1 - 128 0.095525 1 Cs d -2 139 0.093023 1 Cs d -1 - 133 0.088023 1 Cs d -2 141 -0.081226 1 Cs d 1 + 128 0.271821 1 Cs d -2 133 0.250475 1 Cs d -2 + 132 0.230063 1 Cs d 2 137 0.211997 1 Cs d 2 + 123 0.164178 1 Cs d -2 127 0.138957 1 Cs d 2 + 131 -0.096747 1 Cs d 1 129 0.092409 1 Cs d -1 + 138 0.092042 1 Cs d -2 136 -0.089150 1 Cs d 1 Vector 13 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= 6.6D-14, 1.6D-13, 5.0D-14, r^2= 2.5D-02 + MO Center= -1.3D-13, -7.6D-14, -1.6D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 132 0.356069 1 Cs d 2 137 0.328108 1 Cs d 2 - 127 0.215064 1 Cs d 2 142 0.120570 1 Cs d 2 - 128 0.089946 1 Cs d -2 131 -0.087789 1 Cs d 1 - 122 0.085373 1 Cs d 2 133 0.082883 1 Cs d -2 - 136 -0.080895 1 Cs d 1 129 -0.057076 1 Cs d -1 + 129 0.288845 1 Cs d -1 134 0.266163 1 Cs d -1 + 130 0.214644 1 Cs d 0 135 0.197789 1 Cs d 0 + 124 0.174461 1 Cs d -1 125 0.129644 1 Cs d 0 + 132 -0.122131 1 Cs d 2 137 -0.112541 1 Cs d 2 + 139 0.097807 1 Cs d -1 127 -0.073767 1 Cs d 2 Vector 14 Occ=1.000000D+00 E=-2.781247D+01 - MO Center= 8.9D-14, -7.3D-14, -1.1D-13, r^2= 2.5D-02 + MO Center= 4.6D-14, 5.1D-13, -2.0D-13, r^2= 2.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 0.238057 1 Cs d -1 134 0.219363 1 Cs d -1 - 131 0.198905 1 Cs d 1 136 0.183286 1 Cs d 1 - 128 -0.166765 1 Cs d -2 133 -0.153669 1 Cs d -2 - 124 0.143785 1 Cs d -1 132 0.128852 1 Cs d 2 - 126 0.120138 1 Cs d 1 137 0.118734 1 Cs d 2 + 132 0.256291 1 Cs d 2 137 0.236166 1 Cs d 2 + 130 0.226551 1 Cs d 0 135 0.208760 1 Cs d 0 + 127 0.154799 1 Cs d 2 128 -0.153189 1 Cs d -2 + 133 -0.141160 1 Cs d -2 125 0.136835 1 Cs d 0 + 123 -0.092526 1 Cs d -2 142 0.086783 1 Cs d 2 - Vector 15 Occ=1.000000D+00 E=-9.327653D+00 - MO Center= -1.0D-12, 3.3D-12, 2.2D-12, r^2= 1.5D-01 + Vector 15 Occ=1.000000D+00 E=-9.327654D+00 + MO Center= -1.8D-13, -8.4D-13, 1.8D-13, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -0.961887 1 Cs s 21 0.877515 1 Cs s @@ -2957,1040 +2958,1041 @@ task dft 16 0.049503 1 Cs s 15 0.031886 1 Cs s Vector 16 Occ=1.000000D+00 E=-6.897862D+00 - MO Center= 9.3D-13, 1.1D-12, 1.4D-12, r^2= 1.7D-01 + MO Center= 8.6D-13, 1.8D-13, 7.2D-14, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.514006 1 Cs pz 79 0.427863 1 Cs pz - 70 -0.353822 1 Cs pz 75 -0.289667 1 Cs py - 78 -0.241121 1 Cs py 69 0.199396 1 Cs py - 67 -0.159847 1 Cs pz 74 0.146488 1 Cs px - 77 0.121938 1 Cs px 68 -0.100837 1 Cs px + 75 0.528503 1 Cs py 78 0.439930 1 Cs py + 69 -0.363801 1 Cs py 74 0.299134 1 Cs px + 77 0.249002 1 Cs px 68 -0.205912 1 Cs px + 66 -0.164355 1 Cs py 65 -0.093025 1 Cs px + 60 0.087150 1 Cs py 81 0.057013 1 Cs py Vector 17 Occ=1.000000D+00 E=-6.897862D+00 - MO Center= -9.3D-14, -7.2D-13, 8.3D-14, r^2= 1.7D-01 + MO Center= 4.9D-13, 2.6D-13, 1.1D-13, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.534385 1 Cs py 78 0.444826 1 Cs py - 69 -0.367850 1 Cs py 76 0.281549 1 Cs pz - 79 0.234363 1 Cs pz 70 -0.193807 1 Cs pz - 66 -0.166184 1 Cs py 60 0.088120 1 Cs py - 67 -0.087557 1 Cs pz 74 0.068784 1 Cs px + 76 0.491870 1 Cs pz 79 0.409437 1 Cs pz + 70 -0.338584 1 Cs pz 74 -0.299208 1 Cs px + 77 -0.249063 1 Cs px 68 0.205963 1 Cs px + 75 0.195209 1 Cs py 78 0.162493 1 Cs py + 67 -0.152963 1 Cs pz 69 -0.134374 1 Cs py Vector 18 Occ=1.000000D+00 E=-6.897862D+00 - MO Center= 2.0D-12, 9.2D-13, 1.1D-12, r^2= 1.7D-01 + MO Center= -2.1D-12, -5.7D-13, -1.3D-12, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.585985 1 Cs px 77 0.487778 1 Cs px - 68 -0.403369 1 Cs px 65 -0.182231 1 Cs px - 76 -0.161543 1 Cs pz 79 -0.134470 1 Cs pz - 70 0.111200 1 Cs pz 59 0.096629 1 Cs px - 80 0.063214 1 Cs px 56 0.060679 1 Cs px + 74 0.436534 1 Cs px 77 0.363374 1 Cs px + 76 0.356174 1 Cs pz 68 -0.300493 1 Cs px + 79 0.296482 1 Cs pz 70 -0.245176 1 Cs pz + 75 -0.228357 1 Cs py 78 -0.190086 1 Cs py + 69 0.157192 1 Cs py 65 -0.135754 1 Cs px Vector 19 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= -1.2D-12, -4.9D-13, -9.9D-13, r^2= 2.3D-01 + MO Center= -1.5D-13, -2.8D-13, 3.4D-13, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 0.357822 1 Cs d 2 152 0.276569 1 Cs d 2 - 144 -0.253355 1 Cs d -1 149 -0.195824 1 Cs d -1 - 146 -0.169527 1 Cs d 1 142 0.151951 1 Cs d 2 - 143 -0.139602 1 Cs d -2 151 -0.131032 1 Cs d 1 - 132 -0.121181 1 Cs d 2 139 -0.107589 1 Cs d -1 + 144 0.259120 1 Cs d -1 146 -0.247979 1 Cs d 1 + 145 -0.221380 1 Cs d 0 147 -0.203164 1 Cs d 2 + 149 0.200280 1 Cs d -1 151 -0.191669 1 Cs d 1 + 150 -0.171110 1 Cs d 0 143 -0.159470 1 Cs d -2 + 152 -0.157030 1 Cs d 2 148 -0.123258 1 Cs d -2 Vector 20 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 4.9D-13, -4.8D-14, -1.6D-13, r^2= 2.3D-01 + MO Center= 3.4D-13, 1.1D-13, -1.5D-13, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 0.408780 1 Cs d 1 151 0.315956 1 Cs d 1 - 143 -0.238343 1 Cs d -2 148 -0.184221 1 Cs d -2 - 141 0.173591 1 Cs d 1 131 -0.138439 1 Cs d 1 - 147 0.110240 1 Cs d 2 138 -0.101214 1 Cs d -2 - 145 -0.090622 1 Cs d 0 136 -0.088996 1 Cs d 1 + 147 -0.284670 1 Cs d 2 145 0.273746 1 Cs d 0 + 143 0.268216 1 Cs d -2 152 -0.220028 1 Cs d 2 + 150 0.211585 1 Cs d 0 148 0.207311 1 Cs d -2 + 142 -0.120887 1 Cs d 2 140 0.116248 1 Cs d 0 + 138 0.113899 1 Cs d -2 144 0.104039 1 Cs d -1 Vector 21 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= -4.8D-13, 2.7D-13, 1.3D-13, r^2= 2.3D-01 + MO Center= 2.4D-13, 2.0D-12, 8.6D-14, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 0.329372 1 Cs d 0 144 -0.286832 1 Cs d -1 - 150 0.254580 1 Cs d 0 149 -0.221699 1 Cs d -1 - 147 -0.164033 1 Cs d 2 146 0.149479 1 Cs d 1 - 140 0.139870 1 Cs d 0 152 -0.126785 1 Cs d 2 - 139 -0.121805 1 Cs d -1 151 0.115536 1 Cs d 1 + 147 0.326636 1 Cs d 2 152 0.252465 1 Cs d 2 + 143 0.240257 1 Cs d -2 146 -0.224710 1 Cs d 1 + 148 0.185700 1 Cs d -2 151 -0.173684 1 Cs d 1 + 144 0.170184 1 Cs d -1 142 0.138708 1 Cs d 2 + 149 0.131540 1 Cs d -1 132 -0.110619 1 Cs d 2 Vector 22 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 2.6D-14, -7.0D-13, -8.4D-13, r^2= 2.3D-01 + MO Center= 6.7D-14, 8.9D-13, -2.2D-13, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 0.351322 1 Cs d 0 144 0.312410 1 Cs d -1 - 150 0.271545 1 Cs d 0 149 0.241469 1 Cs d -1 - 140 0.149191 1 Cs d 0 139 0.132666 1 Cs d -1 - 147 0.131260 1 Cs d 2 130 -0.118980 1 Cs d 0 - 129 -0.105801 1 Cs d -1 152 0.101454 1 Cs d 2 + 144 0.311562 1 Cs d -1 145 0.255440 1 Cs d 0 + 149 0.240814 1 Cs d -1 143 -0.219115 1 Cs d -2 + 150 0.197436 1 Cs d 0 148 -0.169359 1 Cs d -2 + 146 0.144109 1 Cs d 1 139 0.132306 1 Cs d -1 + 147 0.115122 1 Cs d 2 151 0.111385 1 Cs d 1 Vector 23 Occ=1.000000D+00 E=-3.252877D+00 - MO Center= 7.6D-14, 7.1D-14, 3.7D-13, r^2= 2.3D-01 + MO Center= -6.8D-13, 1.9D-13, 1.1D-12, r^2= 2.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 0.397029 1 Cs d -2 148 0.306873 1 Cs d -2 - 147 0.245003 1 Cs d 2 152 0.189368 1 Cs d 2 - 138 0.168600 1 Cs d -2 146 0.161719 1 Cs d 1 - 128 -0.134459 1 Cs d -2 151 0.124997 1 Cs d 1 - 142 0.104042 1 Cs d 2 133 -0.086438 1 Cs d -2 + 146 0.325549 1 Cs d 1 151 0.251624 1 Cs d 1 + 145 -0.233829 1 Cs d 0 143 0.203093 1 Cs d -2 + 144 0.200877 1 Cs d -1 150 -0.180732 1 Cs d 0 + 148 0.156976 1 Cs d -2 149 0.155263 1 Cs d -1 + 141 0.138246 1 Cs d 1 131 -0.110251 1 Cs d 1 Vector 24 Occ=1.000000D+00 E=-1.307530D+00 - MO Center= 2.3D-12, 7.2D-11, 6.3D-11, r^2= 9.9D-01 + MO Center= 2.0D-11, -5.5D-11, 1.1D-11, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.778359 1 Cs s 24 -0.670111 1 Cs s - 25 0.655568 1 Cs s 23 -0.601319 1 Cs s + 25 0.655568 1 Cs s 23 -0.601320 1 Cs s 21 0.393627 1 Cs s 22 0.220390 1 Cs s 19 -0.130108 1 Cs s 18 -0.058729 1 Cs s 28 0.027546 1 Cs s - Vector 25 Occ=1.000000D+00 E=-6.795694D-01 - MO Center= -1.5D-12, 8.0D-11, 6.7D-11, r^2= 1.4D+00 + Vector 25 Occ=1.000000D+00 E=-6.795698D-01 + MO Center= 3.3D-11, -6.5D-11, 3.4D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 0.654519 1 Cs px 80 0.357797 1 Cs px - 74 -0.283175 1 Cs px 77 -0.283456 1 Cs px - 86 0.170023 1 Cs px 68 0.151665 1 Cs px - 84 -0.150251 1 Cs py 81 -0.082136 1 Cs py - 65 0.065431 1 Cs px 75 0.065006 1 Cs py + 83 0.609265 1 Cs px 80 0.333059 1 Cs px + 74 -0.263597 1 Cs px 77 -0.263858 1 Cs px + 85 -0.237597 1 Cs pz 86 0.158267 1 Cs px + 84 0.153687 1 Cs py 68 0.141178 1 Cs px + 82 -0.129884 1 Cs pz 76 0.102795 1 Cs pz - Vector 26 Occ=1.000000D+00 E=-6.795694D-01 - MO Center= 1.9D-12, 8.1D-11, 6.6D-11, r^2= 1.4D+00 + Vector 26 Occ=1.000000D+00 E=-6.795698D-01 + MO Center= 3.5D-11, -8.6D-11, 4.7D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.483946 1 Cs pz 84 0.456751 1 Cs py - 82 -0.264553 1 Cs pz 81 0.249686 1 Cs py - 76 0.209378 1 Cs pz 79 0.209585 1 Cs pz - 75 -0.197612 1 Cs py 78 -0.197808 1 Cs py - 88 -0.125713 1 Cs pz 87 0.118649 1 Cs py + 84 0.651349 1 Cs py 81 0.356065 1 Cs py + 75 -0.281804 1 Cs py 78 -0.282084 1 Cs py + 87 0.169199 1 Cs py 83 -0.164378 1 Cs px + 69 0.150930 1 Cs py 80 -0.089858 1 Cs px + 74 0.071118 1 Cs px 77 0.071188 1 Cs px - Vector 27 Occ=1.000000D+00 E=-6.795694D-01 - MO Center= 3.0D-12, 8.7D-11, 7.6D-11, r^2= 1.4D+00 + Vector 27 Occ=1.000000D+00 E=-6.795698D-01 + MO Center= 3.0D-11, -6.6D-11, 6.1D-12, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.469126 1 Cs py 85 0.465582 1 Cs pz - 81 0.256451 1 Cs py 82 0.254514 1 Cs pz - 75 -0.202966 1 Cs py 78 -0.203167 1 Cs py - 76 -0.201433 1 Cs pz 79 -0.201632 1 Cs pz - 87 0.121864 1 Cs py 88 0.120943 1 Cs pz + 85 0.628350 1 Cs pz 82 0.343492 1 Cs pz + 76 -0.271854 1 Cs pz 79 -0.272123 1 Cs pz + 83 0.230330 1 Cs px 88 0.163225 1 Cs pz + 70 0.145601 1 Cs pz 80 0.125911 1 Cs px + 74 -0.099651 1 Cs px 77 -0.099750 1 Cs px - Vector 28 Occ=0.000000D+00 E= 1.632123D-03 - MO Center= 3.3D-10, 2.6D-08, 2.2D-08, r^2= 1.1D+02 + Vector 28 Occ=0.000000D+00 E= 1.631996D-03 + MO Center= 1.0D-08, -2.1D-08, 2.9D-09, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.256559 1 Cs s 30 -0.512969 1 Cs s - 29 0.344520 1 Cs s 26 -0.107353 1 Cs s - 28 -0.050476 1 Cs s 25 -0.046860 1 Cs s - 24 0.043384 1 Cs s 23 0.043024 1 Cs s + 31 1.256553 1 Cs s 30 -0.512962 1 Cs s + 29 0.344519 1 Cs s 26 -0.107353 1 Cs s + 28 -0.050474 1 Cs s 25 -0.046861 1 Cs s + 24 0.043385 1 Cs s 23 0.043025 1 Cs s - Vector 29 Occ=0.000000D+00 E= 9.720288D-03 - MO Center= 4.8D-10, 9.9D-09, 8.5D-09, r^2= 1.2D+02 + Vector 29 Occ=0.000000D+00 E= 9.720280D-03 + MO Center= 3.5D-09, -7.3D-09, 7.2D-10, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 2.759754 1 Cs s 31 -1.923284 1 Cs s - 29 -0.864906 1 Cs s 28 0.454146 1 Cs s + 30 2.759748 1 Cs s 31 -1.923286 1 Cs s + 29 -0.864901 1 Cs s 28 0.454146 1 Cs s 27 -0.176886 1 Cs s 25 -0.104604 1 Cs s 26 -0.088690 1 Cs s 24 0.083353 1 Cs s 23 0.056958 1 Cs s 21 -0.040052 1 Cs s - Vector 30 Occ=0.000000D+00 E= 1.365979D-02 - MO Center= 3.3D-09, -6.1D-10, 2.8D-09, r^2= 6.6D+01 + Vector 30 Occ=0.000000D+00 E= 1.365964D-02 + MO Center= -1.7D-08, 1.7D-08, -4.2D-09, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 1.033806 1 Cs px 96 -0.646304 1 Cs py - 97 0.503283 1 Cs pz 92 -0.422747 1 Cs px - 93 0.264289 1 Cs py 94 -0.205804 1 Cs pz - 89 0.173226 1 Cs px 90 -0.108296 1 Cs py - 91 0.084331 1 Cs pz 86 -0.069652 1 Cs px + 96 -0.929377 1 Cs py 95 0.908372 1 Cs px + 93 0.380043 1 Cs py 92 -0.371454 1 Cs px + 97 0.225556 1 Cs pz 90 -0.155728 1 Cs py + 89 0.152209 1 Cs px 94 -0.092235 1 Cs pz + 87 0.062616 1 Cs py 86 -0.061201 1 Cs px - Vector 31 Occ=0.000000D+00 E= 1.365979D-02 - MO Center= -4.8D-09, -2.7D-08, -2.6D-08, r^2= 6.6D+01 + Vector 31 Occ=0.000000D+00 E= 1.365964D-02 + MO Center= 4.5D-09, 1.6D-09, -3.8D-09, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.955272 1 Cs py 97 0.895066 1 Cs pz - 93 -0.390632 1 Cs py 94 -0.366013 1 Cs pz - 95 0.161466 1 Cs px 90 0.160067 1 Cs py - 91 0.149979 1 Cs pz 92 -0.066027 1 Cs px - 87 -0.064361 1 Cs py 88 -0.060304 1 Cs pz + 95 0.829837 1 Cs px 97 -0.823042 1 Cs pz + 96 0.611334 1 Cs py 92 -0.339339 1 Cs px + 94 0.336560 1 Cs pz 93 -0.249988 1 Cs py + 89 0.139049 1 Cs px 91 -0.137910 1 Cs pz + 90 0.102436 1 Cs py 86 -0.055910 1 Cs px - Vector 32 Occ=0.000000D+00 E= 1.365979D-02 - MO Center= 6.5D-10, 1.9D-09, 5.8D-10, r^2= 6.6D+01 + Vector 32 Occ=0.000000D+00 E= 1.365964D-02 + MO Center= 3.1D-09, 2.7D-09, 5.5D-09, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 -0.827842 1 Cs pz 95 0.803077 1 Cs px - 96 0.639926 1 Cs py 94 0.338523 1 Cs pz - 92 -0.328396 1 Cs px 93 -0.261680 1 Cs py - 91 -0.138715 1 Cs pz 89 0.134565 1 Cs px - 90 0.107227 1 Cs py 88 0.055775 1 Cs pz + 97 1.005725 1 Cs pz 96 0.708722 1 Cs py + 95 0.475380 1 Cs px 94 -0.411263 1 Cs pz + 93 -0.289812 1 Cs py 92 -0.194393 1 Cs px + 91 0.168521 1 Cs pz 90 0.118755 1 Cs py + 89 0.079656 1 Cs px 88 -0.067760 1 Cs pz - Vector 33 Occ=0.000000D+00 E= 3.515614D-02 - MO Center= 1.4D-10, 1.4D-08, 1.2D-08, r^2= 7.4D+01 + Vector 33 Occ=0.000000D+00 E= 3.515610D-02 + MO Center= 5.0D-09, -1.2D-08, 9.1D-10, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -4.113863 1 Cs s 29 4.017730 1 Cs s - 31 1.497191 1 Cs s 28 -1.215706 1 Cs s - 27 0.404538 1 Cs s 26 -0.387099 1 Cs s + 30 -4.113865 1 Cs s 29 4.017727 1 Cs s + 31 1.497193 1 Cs s 28 -1.215703 1 Cs s + 27 0.404537 1 Cs s 26 -0.387099 1 Cs s 23 0.112935 1 Cs s 24 0.068465 1 Cs s 21 -0.050024 1 Cs s 25 -0.048043 1 Cs s - Vector 34 Occ=0.000000D+00 E= 5.025593D-02 - MO Center= 7.5D-09, -2.0D-09, 5.7D-09, r^2= 4.0D+01 + Vector 34 Occ=0.000000D+00 E= 5.025574D-02 + MO Center= -3.3D-09, -6.1D-09, 2.2D-09, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 1.699183 1 Cs py 92 -1.294758 1 Cs px - 96 -0.961772 1 Cs py 95 0.732859 1 Cs px - 90 -0.504746 1 Cs py 89 0.384611 1 Cs px - 94 0.230900 1 Cs pz 84 -0.141011 1 Cs py - 87 0.140584 1 Cs py 97 -0.130694 1 Cs pz + 92 2.060371 1 Cs px 95 -1.166213 1 Cs px + 89 -0.612036 1 Cs px 94 -0.464416 1 Cs pz + 93 -0.395124 1 Cs py 97 0.262869 1 Cs pz + 96 0.223649 1 Cs py 83 -0.170986 1 Cs px + 86 0.170466 1 Cs px 91 0.137956 1 Cs pz - Vector 35 Occ=0.000000D+00 E= 5.025593D-02 - MO Center= 1.6D-09, 1.0D-08, 5.0D-09, r^2= 4.0D+01 + Vector 35 Occ=0.000000D+00 E= 5.025574D-02 + MO Center= 4.4D-09, 2.9D-09, -4.1D-09, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 1.599867 1 Cs pz 92 -1.027754 1 Cs px - 93 -1.000541 1 Cs py 97 -0.905558 1 Cs pz - 95 0.581730 1 Cs px 96 0.566327 1 Cs py - 91 -0.475244 1 Cs pz 89 0.305296 1 Cs px - 90 0.297213 1 Cs py 85 -0.132769 1 Cs pz + 93 1.972481 1 Cs py 96 -1.116465 1 Cs py + 94 -0.830508 1 Cs pz 90 -0.585928 1 Cs py + 97 0.470085 1 Cs pz 91 0.246704 1 Cs pz + 92 0.191069 1 Cs px 84 -0.163692 1 Cs py + 87 0.163195 1 Cs py 95 -0.108149 1 Cs px - Vector 36 Occ=0.000000D+00 E= 5.025593D-02 - MO Center= -1.0D-08, 2.8D-09, -2.7D-09, r^2= 4.0D+01 + Vector 36 Occ=0.000000D+00 E= 5.025574D-02 + MO Center= 3.7D-09, -6.6D-09, 2.0D-09, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 1.415643 1 Cs pz 92 1.372684 1 Cs px - 93 0.853599 1 Cs py 97 -0.801283 1 Cs pz - 95 -0.776967 1 Cs px 96 -0.483154 1 Cs py - 91 -0.420520 1 Cs pz 89 -0.407758 1 Cs px - 90 -0.253563 1 Cs py 85 -0.117481 1 Cs pz + 94 1.926527 1 Cs pz 97 -1.090455 1 Cs pz + 93 0.755068 1 Cs py 92 0.579049 1 Cs px + 91 -0.572278 1 Cs pz 96 -0.427384 1 Cs py + 95 -0.327754 1 Cs px 90 -0.224294 1 Cs py + 89 -0.172007 1 Cs px 85 -0.159878 1 Cs pz - Vector 37 Occ=0.000000D+00 E= 7.312445D-02 - MO Center= 3.8D-09, -4.0D-09, 1.1D-09, r^2= 1.9D+01 + Vector 37 Occ=0.000000D+00 E= 7.312443D-02 + MO Center= -1.3D-09, 5.1D-09, 3.5D-10, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 168 0.609253 1 Cs d -2 171 0.567037 1 Cs d 1 - 172 0.514783 1 Cs d 2 169 0.367912 1 Cs d -1 - 170 0.187518 1 Cs d 0 158 0.094101 1 Cs d -2 - 163 -0.088752 1 Cs d -2 161 0.087581 1 Cs d 1 - 166 -0.082602 1 Cs d 1 162 0.079510 1 Cs d 2 + 168 0.833686 1 Cs d -2 169 0.456437 1 Cs d -1 + 171 -0.442333 1 Cs d 1 172 0.135797 1 Cs d 2 + 158 0.128765 1 Cs d -2 163 -0.121445 1 Cs d -2 + 170 -0.103809 1 Cs d 0 159 0.070498 1 Cs d -1 + 161 -0.068320 1 Cs d 1 164 -0.066491 1 Cs d -1 - Vector 38 Occ=0.000000D+00 E= 7.312445D-02 - MO Center= -3.1D-09, -6.6D-09, -1.1D-08, r^2= 1.9D+01 + Vector 38 Occ=0.000000D+00 E= 7.312443D-02 + MO Center= -6.2D-09, 3.7D-09, -1.7D-09, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 170 0.784934 1 Cs d 0 169 0.601436 1 Cs d -1 - 168 -0.271105 1 Cs d -2 171 -0.250474 1 Cs d 1 - 160 0.121235 1 Cs d 0 172 -0.119010 1 Cs d 2 - 165 -0.114344 1 Cs d 0 159 0.092894 1 Cs d -1 - 164 -0.087613 1 Cs d -1 158 -0.041873 1 Cs d -2 + 172 0.772504 1 Cs d 2 170 -0.494981 1 Cs d 0 + 169 0.374114 1 Cs d -1 171 0.306019 1 Cs d 1 + 168 -0.229925 1 Cs d -2 162 0.119316 1 Cs d 2 + 167 -0.112533 1 Cs d 2 160 -0.076451 1 Cs d 0 + 165 0.072105 1 Cs d 0 159 0.057783 1 Cs d -1 - Vector 39 Occ=0.000000D+00 E= 7.312445D-02 - MO Center= 7.5D-10, -9.7D-09, -7.8D-09, r^2= 1.9D+01 + Vector 39 Occ=0.000000D+00 E= 7.312443D-02 + MO Center= -2.5D-09, 5.5D-09, -3.7D-09, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 171 0.623705 1 Cs d 1 172 -0.594057 1 Cs d 2 - 169 0.460149 1 Cs d -1 170 -0.331485 1 Cs d 0 - 168 -0.254390 1 Cs d -2 161 0.096333 1 Cs d 1 - 162 -0.091754 1 Cs d 2 166 -0.090857 1 Cs d 1 - 167 0.086538 1 Cs d 2 159 0.071071 1 Cs d -1 + 171 0.728545 1 Cs d 1 172 -0.548532 1 Cs d 2 + 170 -0.394233 1 Cs d 0 168 0.313158 1 Cs d -2 + 169 0.207583 1 Cs d -1 161 0.112526 1 Cs d 1 + 166 -0.106129 1 Cs d 1 162 -0.084723 1 Cs d 2 + 167 0.079906 1 Cs d 2 160 -0.060891 1 Cs d 0 - Vector 40 Occ=0.000000D+00 E= 7.312445D-02 - MO Center= 4.4D-09, -6.6D-09, 1.3D-10, r^2= 1.9D+01 + Vector 40 Occ=0.000000D+00 E= 7.312443D-02 + MO Center= -2.0D-09, 7.1D-09, 3.1D-10, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 168 0.711766 1 Cs d -2 172 -0.704282 1 Cs d 2 - 170 0.274266 1 Cs d 0 169 -0.209772 1 Cs d -1 - 158 0.109934 1 Cs d -2 162 -0.108779 1 Cs d 2 - 163 -0.103685 1 Cs d -2 167 0.102595 1 Cs d 2 - 171 -0.079968 1 Cs d 1 160 0.042361 1 Cs d 0 + 171 0.521977 1 Cs d 1 170 0.506955 1 Cs d 0 + 168 0.483730 1 Cs d -2 172 0.454604 1 Cs d 2 + 169 -0.397642 1 Cs d -1 161 0.080621 1 Cs d 1 + 160 0.078301 1 Cs d 0 166 -0.076038 1 Cs d 1 + 158 0.074714 1 Cs d -2 165 -0.073850 1 Cs d 0 - Vector 41 Occ=0.000000D+00 E= 7.312445D-02 - MO Center= -4.9D-09, -4.4D-09, -7.6D-09, r^2= 1.9D+01 + Vector 41 Occ=0.000000D+00 E= 7.312443D-02 + MO Center= -5.5D-10, 4.2D-09, 2.8D-09, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 0.612715 1 Cs d -1 171 -0.590401 1 Cs d 1 - 170 -0.540238 1 Cs d 0 168 0.335012 1 Cs d -2 - 159 0.094636 1 Cs d -1 161 -0.091189 1 Cs d 1 - 164 -0.089256 1 Cs d -1 166 0.086006 1 Cs d 1 - 160 -0.083441 1 Cs d 0 165 0.078698 1 Cs d 0 + 169 0.760747 1 Cs d -1 170 0.678260 1 Cs d 0 + 168 -0.219734 1 Cs d -2 171 0.188943 1 Cs d 1 + 159 0.117500 1 Cs d -1 164 -0.110820 1 Cs d -1 + 160 0.104759 1 Cs d 0 165 -0.098804 1 Cs d 0 + 172 -0.074075 1 Cs d 2 158 -0.033939 1 Cs d -2 - Vector 42 Occ=0.000000D+00 E= 1.144617D-01 - MO Center= 1.7D-10, 7.2D-09, 6.0D-09, r^2= 3.6D+01 + Vector 42 Occ=0.000000D+00 E= 1.144618D-01 + MO Center= 2.9D-09, -6.0D-09, 4.6D-10, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -5.521046 1 Cs s 28 5.283726 1 Cs s - 30 3.060298 1 Cs s 27 -1.951435 1 Cs s + 29 -5.521048 1 Cs s 28 5.283725 1 Cs s + 30 3.060300 1 Cs s 27 -1.951434 1 Cs s 31 -0.886050 1 Cs s 25 -0.442534 1 Cs s - 24 0.295256 1 Cs s 26 0.238053 1 Cs s + 24 0.295255 1 Cs s 26 0.238053 1 Cs s 21 -0.110010 1 Cs s 23 0.084432 1 Cs s - Vector 43 Occ=0.000000D+00 E= 1.548137D-01 - MO Center= 3.7D-10, 7.4D-09, 5.9D-09, r^2= 2.3D+01 + Vector 43 Occ=0.000000D+00 E= 1.548136D-01 + MO Center= 1.5D-09, -6.3D-09, -9.6D-11, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 91 1.882843 1 Cs pz 89 -1.682814 1 Cs px - 94 -1.524814 1 Cs pz 92 1.362821 1 Cs px - 90 -1.325254 1 Cs py 93 1.073252 1 Cs py - 88 -0.662125 1 Cs pz 86 0.591782 1 Cs px - 97 0.527849 1 Cs pz 95 -0.471771 1 Cs px + 89 2.563686 1 Cs px 92 -2.076193 1 Cs px + 91 1.166977 1 Cs pz 94 -0.945073 1 Cs pz + 86 -0.901551 1 Cs px 95 0.718721 1 Cs px + 90 0.446026 1 Cs py 88 -0.410382 1 Cs pz + 93 -0.361213 1 Cs py 97 0.327158 1 Cs pz - Vector 44 Occ=0.000000D+00 E= 1.548137D-01 - MO Center= -7.0D-10, 7.5D-09, 5.5D-09, r^2= 2.3D+01 + Vector 44 Occ=0.000000D+00 E= 1.548136D-01 + MO Center= 2.2D-09, -1.2D-09, -2.2D-11, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 2.293798 1 Cs px 92 -1.857624 1 Cs px - 91 1.513310 1 Cs pz 94 -1.225549 1 Cs pz - 86 -0.806642 1 Cs px 90 -0.762654 1 Cs py - 95 0.643058 1 Cs px 93 0.617632 1 Cs py - 88 -0.532174 1 Cs pz 97 0.424251 1 Cs pz + 90 2.812254 1 Cs py 93 -2.277495 1 Cs py + 87 -0.988963 1 Cs py 96 0.788406 1 Cs py + 89 -0.338250 1 Cs px 91 -0.331772 1 Cs pz + 92 0.273931 1 Cs px 94 0.268685 1 Cs pz + 81 -0.208894 1 Cs py 78 0.123875 1 Cs py - Vector 45 Occ=0.000000D+00 E= 1.548137D-01 - MO Center= 6.2D-10, 1.1D-09, 2.3D-09, r^2= 2.3D+01 + Vector 45 Occ=0.000000D+00 E= 1.548136D-01 + MO Center= 2.4D-09, -6.0D-09, 1.3D-09, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 90 2.407347 1 Cs py 93 -1.949582 1 Cs py - 91 1.515933 1 Cs pz 94 -1.227673 1 Cs pz - 87 -0.846573 1 Cs py 96 0.674891 1 Cs py - 88 -0.533096 1 Cs pz 97 0.424986 1 Cs pz - 89 -0.199714 1 Cs px 81 -0.178817 1 Cs py + 91 2.580959 1 Cs pz 94 -2.090181 1 Cs pz + 89 -1.202647 1 Cs px 92 0.973960 1 Cs px + 88 -0.907625 1 Cs pz 97 0.723563 1 Cs pz + 86 0.422926 1 Cs px 95 -0.337158 1 Cs px + 82 -0.191713 1 Cs pz 90 0.159835 1 Cs py - Vector 46 Occ=0.000000D+00 E= 1.717577D-01 - MO Center= 4.9D-10, 5.0D-10, -5.7D-10, r^2= 9.9D+00 + Vector 46 Occ=0.000000D+00 E= 1.717573D-01 + MO Center= -2.4D-09, 5.4D-09, -2.6D-09, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 0.663710 1 Cs d -1 167 0.571277 1 Cs d 2 - 165 -0.531057 1 Cs d 0 169 -0.509896 1 Cs d -1 - 166 0.465030 1 Cs d 1 172 -0.438884 1 Cs d 2 - 170 0.407985 1 Cs d 0 171 -0.357260 1 Cs d 1 - 163 0.250668 1 Cs d -2 168 -0.192576 1 Cs d -2 + 163 0.752385 1 Cs d -2 167 0.692547 1 Cs d 2 + 168 -0.578021 1 Cs d -2 172 -0.532051 1 Cs d 2 + 164 0.501255 1 Cs d -1 169 -0.385090 1 Cs d -1 + 166 0.175199 1 Cs d 1 171 -0.134597 1 Cs d 1 + 158 0.115722 1 Cs d -2 153 0.106679 1 Cs d -2 - Vector 47 Occ=0.000000D+00 E= 1.717577D-01 - MO Center= -2.3D-10, -5.2D-09, -8.3D-09, r^2= 9.9D+00 + Vector 47 Occ=0.000000D+00 E= 1.717573D-01 + MO Center= -3.4D-09, 3.2D-09, -8.5D-10, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.865131 1 Cs d 0 164 0.738288 1 Cs d -1 - 170 -0.664638 1 Cs d 0 169 -0.567191 1 Cs d -1 - 163 0.155633 1 Cs d -2 160 0.133063 1 Cs d 0 - 155 0.122664 1 Cs d 0 168 -0.119565 1 Cs d -2 - 159 0.113554 1 Cs d -1 154 0.104680 1 Cs d -1 + 165 0.925670 1 Cs d 0 170 -0.711148 1 Cs d 0 + 166 -0.441752 1 Cs d 1 164 -0.372572 1 Cs d -1 + 163 0.370334 1 Cs d -2 171 0.339377 1 Cs d 1 + 169 0.286229 1 Cs d -1 168 -0.284510 1 Cs d -2 + 160 0.142374 1 Cs d 0 155 0.131248 1 Cs d 0 - Vector 48 Occ=0.000000D+00 E= 1.717577D-01 - MO Center= -2.2D-10, -9.1D-09, -3.6D-09, r^2= 9.9D+00 + Vector 48 Occ=0.000000D+00 E= 1.717573D-01 + MO Center= 1.4D-09, 4.2D-09, -6.8D-10, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.905977 1 Cs d 2 172 -0.696018 1 Cs d 2 - 165 0.490144 1 Cs d 0 164 -0.458863 1 Cs d -1 - 170 -0.376554 1 Cs d 0 169 0.352522 1 Cs d -1 - 166 0.183145 1 Cs d 1 163 -0.151138 1 Cs d -2 - 171 -0.140701 1 Cs d 1 162 0.139345 1 Cs d 2 + 163 0.692930 1 Cs d -2 164 -0.694882 1 Cs d -1 + 168 -0.532345 1 Cs d -2 169 0.533845 1 Cs d -1 + 165 -0.424758 1 Cs d 0 167 -0.330321 1 Cs d 2 + 170 0.326321 1 Cs d 0 166 0.274647 1 Cs d 1 + 172 0.253770 1 Cs d 2 171 -0.210998 1 Cs d 1 - Vector 49 Occ=0.000000D+00 E= 1.717577D-01 - MO Center= 2.0D-09, -5.8D-09, 2.1D-10, r^2= 9.9D+00 + Vector 49 Occ=0.000000D+00 E= 1.717573D-01 + MO Center= -2.3D-09, -2.0D-10, 2.9D-10, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 1.097530 1 Cs d -2 168 -0.843179 1 Cs d -2 - 164 -0.334439 1 Cs d -1 169 0.256933 1 Cs d -1 - 158 0.168808 1 Cs d -2 153 0.155616 1 Cs d -2 - 165 0.089603 1 Cs d 0 148 -0.075895 1 Cs d -2 - 170 -0.068837 1 Cs d 0 143 -0.068010 1 Cs d -2 + 166 0.993508 1 Cs d 1 171 -0.763265 1 Cs d 1 + 165 0.538058 1 Cs d 0 170 -0.413364 1 Cs d 0 + 167 -0.197191 1 Cs d 2 161 0.152808 1 Cs d 1 + 172 0.151493 1 Cs d 2 156 0.140867 1 Cs d 1 + 163 -0.085301 1 Cs d -2 160 0.082757 1 Cs d 0 - Vector 50 Occ=0.000000D+00 E= 1.717577D-01 - MO Center= -2.4D-09, -4.1D-10, -4.8D-09, r^2= 9.9D+00 + Vector 50 Occ=0.000000D+00 E= 1.717573D-01 + MO Center= -1.2D-09, 4.5D-09, 2.4D-09, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 1.033836 1 Cs d 1 171 -0.794246 1 Cs d 1 - 167 -0.420035 1 Cs d 2 172 0.322692 1 Cs d 2 - 165 0.221886 1 Cs d 0 170 -0.170465 1 Cs d 0 - 161 0.159011 1 Cs d 1 156 0.146585 1 Cs d 1 - 164 -0.141392 1 Cs d -1 163 -0.116215 1 Cs d -2 + 167 0.836869 1 Cs d 2 164 -0.670670 1 Cs d -1 + 172 -0.642926 1 Cs d 2 169 0.515244 1 Cs d -1 + 163 -0.370563 1 Cs d -2 168 0.284686 1 Cs d -2 + 166 0.199117 1 Cs d 1 171 -0.152972 1 Cs d 1 + 162 0.128716 1 Cs d 2 157 0.118657 1 Cs d 2 - Vector 51 Occ=0.000000D+00 E= 3.071343D-01 - MO Center= -9.2D-11, -7.9D-11, -4.7D-10, r^2= 7.9D+00 + Vector 51 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -2.8D-10, 5.3D-10, 2.3D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 197 0.732591 1 Cs f 0 199 -0.469788 1 Cs f 2 - 198 0.441200 1 Cs f 1 200 -0.356276 1 Cs f 3 - 195 -0.280081 1 Cs f -2 194 0.199955 1 Cs f -3 - 190 -0.129079 1 Cs f 0 196 -0.089247 1 Cs f -1 - 192 0.082774 1 Cs f 2 191 -0.077737 1 Cs f 1 + 200 0.799936 1 Cs f 3 194 0.499188 1 Cs f -3 + 195 0.474571 1 Cs f -2 197 0.157598 1 Cs f 0 + 196 0.154452 1 Cs f -1 199 -0.149104 1 Cs f 2 + 198 0.141924 1 Cs f 1 193 -0.140945 1 Cs f 3 + 187 -0.087955 1 Cs f -3 188 -0.083617 1 Cs f -2 - Vector 52 Occ=0.000000D+00 E= 3.071343D-01 - MO Center= 1.9D-10, -5.0D-10, -5.3D-11, r^2= 7.9D+00 + Vector 52 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -1.9D-10, 5.4D-10, -4.8D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 194 0.986478 1 Cs f -3 195 -0.325729 1 Cs f -2 - 198 -0.263095 1 Cs f 1 187 -0.173813 1 Cs f -3 - 200 0.158665 1 Cs f 3 197 -0.108493 1 Cs f 0 - 196 -0.102767 1 Cs f -1 199 0.096995 1 Cs f 2 - 180 0.088285 1 Cs f -3 188 0.057392 1 Cs f -2 + 199 0.774536 1 Cs f 2 195 0.577582 1 Cs f -2 + 197 0.386280 1 Cs f 0 194 -0.246170 1 Cs f -3 + 198 -0.172594 1 Cs f 1 196 -0.170241 1 Cs f -1 + 192 -0.136470 1 Cs f 2 188 -0.101767 1 Cs f -2 + 185 0.069318 1 Cs f 2 190 -0.068061 1 Cs f 0 - Vector 53 Occ=0.000000D+00 E= 3.071343D-01 - MO Center= -5.4D-11, -5.5D-10, -7.2D-11, r^2= 7.9D+00 + Vector 53 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -5.8D-11, 2.2D-10, 1.1D-10, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 200 0.910985 1 Cs f 3 198 0.486283 1 Cs f 1 - 195 -0.276483 1 Cs f -2 193 -0.160511 1 Cs f 3 - 196 -0.156708 1 Cs f -1 194 -0.120691 1 Cs f -3 - 197 0.119608 1 Cs f 0 199 0.095575 1 Cs f 2 - 191 -0.085681 1 Cs f 1 186 0.081529 1 Cs f 3 + 196 0.762558 1 Cs f -1 197 0.663639 1 Cs f 0 + 199 -0.284802 1 Cs f 2 200 -0.277973 1 Cs f 3 + 189 -0.134359 1 Cs f -1 190 -0.116930 1 Cs f 0 + 194 -0.115064 1 Cs f -3 198 -0.091494 1 Cs f 1 + 182 0.068246 1 Cs f -1 183 0.059393 1 Cs f 0 - Vector 54 Occ=0.000000D+00 E= 3.071343D-01 - MO Center= -1.3D-10, -3.1D-10, -4.6D-10, r^2= 7.9D+00 + Vector 54 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -1.5D-10, 1.3D-10, -6.2D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 0.809087 1 Cs f -1 195 -0.454327 1 Cs f -2 - 198 -0.442883 1 Cs f 1 197 0.256805 1 Cs f 0 - 200 0.193332 1 Cs f 3 194 -0.174959 1 Cs f -3 - 189 -0.142558 1 Cs f -1 199 -0.119396 1 Cs f 2 - 188 0.080050 1 Cs f -2 191 0.078034 1 Cs f 1 + 198 0.872370 1 Cs f 1 197 0.373737 1 Cs f 0 + 196 -0.360028 1 Cs f -1 194 -0.354956 1 Cs f -3 + 199 -0.217025 1 Cs f 2 191 -0.153708 1 Cs f 1 + 184 0.078073 1 Cs f 1 190 -0.065851 1 Cs f 0 + 189 0.063435 1 Cs f -1 187 0.062542 1 Cs f -3 - Vector 55 Occ=0.000000D+00 E= 3.071343D-01 - MO Center= -2.3D-10, -6.1D-10, -3.9D-10, r^2= 7.9D+00 + Vector 55 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -2.5D-10, 4.1D-10, -2.2D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 199 0.831052 1 Cs f 2 197 0.438064 1 Cs f 0 - 195 -0.329915 1 Cs f -2 196 -0.301059 1 Cs f -1 - 200 -0.215535 1 Cs f 3 198 -0.199661 1 Cs f 1 - 194 -0.192416 1 Cs f -3 192 -0.146428 1 Cs f 2 - 190 -0.077185 1 Cs f 0 185 0.074375 1 Cs f 2 + 199 0.646944 1 Cs f 2 195 -0.542625 1 Cs f -2 + 196 0.485445 1 Cs f -1 198 0.407834 1 Cs f 1 + 200 0.295429 1 Cs f 3 192 -0.113988 1 Cs f 2 + 188 0.095608 1 Cs f -2 189 -0.085533 1 Cs f -1 + 191 -0.071858 1 Cs f 1 185 0.057899 1 Cs f 2 - Vector 56 Occ=0.000000D+00 E= 3.071343D-01 - MO Center= 6.7D-11, -2.7D-10, -3.3D-10, r^2= 7.9D+00 + Vector 56 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -2.4D-11, 2.0D-10, -2.8D-10, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 196 0.645778 1 Cs f -1 198 0.598582 1 Cs f 1 - 199 0.510745 1 Cs f 2 194 0.284999 1 Cs f -3 - 195 0.258522 1 Cs f -2 200 -0.145288 1 Cs f 3 - 189 -0.113783 1 Cs f -1 191 -0.105467 1 Cs f 1 - 192 -0.089991 1 Cs f 2 182 0.057794 1 Cs f -1 + 197 -0.615458 1 Cs f 0 195 0.580880 1 Cs f -2 + 196 0.416801 1 Cs f -1 198 0.415785 1 Cs f 1 + 200 -0.376097 1 Cs f 3 190 0.108441 1 Cs f 0 + 188 -0.102348 1 Cs f -2 189 -0.073438 1 Cs f -1 + 191 -0.073259 1 Cs f 1 193 0.066267 1 Cs f 3 - Vector 57 Occ=0.000000D+00 E= 3.071343D-01 - MO Center= 1.8D-10, -4.7D-10, -6.1D-10, r^2= 7.9D+00 + Vector 57 Occ=0.000000D+00 E= 3.071341D-01 + MO Center= -2.0D-10, 4.2D-10, 8.8D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 195 0.749863 1 Cs f -2 197 0.620276 1 Cs f 0 - 200 0.344136 1 Cs f 3 198 -0.332738 1 Cs f 1 - 194 0.169780 1 Cs f -3 188 -0.132122 1 Cs f -2 - 190 -0.109290 1 Cs f 0 181 0.067109 1 Cs f -2 - 193 -0.060635 1 Cs f 3 191 0.058627 1 Cs f 1 + 194 0.869551 1 Cs f -3 200 -0.506144 1 Cs f 3 + 197 0.263599 1 Cs f 0 198 0.216412 1 Cs f 1 + 199 0.188218 1 Cs f 2 196 -0.178995 1 Cs f -1 + 187 -0.153211 1 Cs f -3 195 -0.096368 1 Cs f -2 + 193 0.089180 1 Cs f 3 180 0.077821 1 Cs f -3 - Vector 58 Occ=0.000000D+00 E= 3.879161D-01 - MO Center= 4.0D-11, 1.8D-09, 1.5D-09, r^2= 1.4D+01 + Vector 58 Occ=0.000000D+00 E= 3.879159D-01 + MO Center= 6.1D-10, -1.3D-09, 1.3D-10, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 6.707865 1 Cs s 28 -6.080045 1 Cs s - 26 -3.739902 1 Cs s 29 3.698370 1 Cs s + 27 6.707865 1 Cs s 28 -6.080046 1 Cs s + 26 -3.739902 1 Cs s 29 3.698371 1 Cs s 30 -1.706981 1 Cs s 25 0.615015 1 Cs s - 23 0.568458 1 Cs s 31 0.479475 1 Cs s - 22 -0.248267 1 Cs s 24 -0.137176 1 Cs s + 23 0.568458 1 Cs s 31 0.479476 1 Cs s + 22 -0.248267 1 Cs s 24 -0.137175 1 Cs s - Vector 59 Occ=0.000000D+00 E= 4.571888D-01 - MO Center= -6.0D-11, -3.3D-10, -2.0D-10, r^2= 6.9D+00 + Vector 59 Occ=0.000000D+00 E= 4.571885D-01 + MO Center= -1.1D-10, 1.2D-10, -1.2D-11, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 1.111282 1 Cs d 2 162 -0.947296 1 Cs d 2 - 166 -0.822361 1 Cs d 1 161 0.701010 1 Cs d 1 - 163 0.568998 1 Cs d -2 158 -0.485034 1 Cs d -2 - 172 -0.471955 1 Cs d 2 165 0.369233 1 Cs d 0 - 171 0.349252 1 Cs d 1 160 -0.314747 1 Cs d 0 + 165 1.086997 1 Cs d 0 160 -0.926595 1 Cs d 0 + 167 -0.756262 1 Cs d 2 166 0.697729 1 Cs d 1 + 162 0.644665 1 Cs d 2 161 -0.594769 1 Cs d 1 + 170 -0.461642 1 Cs d 0 163 -0.362984 1 Cs d -2 + 172 0.321180 1 Cs d 2 158 0.309420 1 Cs d -2 - Vector 60 Occ=0.000000D+00 E= 4.571888D-01 - MO Center= -4.6D-11, -1.1D-10, -1.8D-10, r^2= 6.9D+00 + Vector 60 Occ=0.000000D+00 E= 4.571885D-01 + MO Center= -1.1D-10, 3.5D-10, -6.7D-11, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.933872 1 Cs d 0 166 -0.851619 1 Cs d 1 - 160 -0.796066 1 Cs d 0 161 0.725950 1 Cs d 1 - 167 -0.626862 1 Cs d 2 163 -0.603645 1 Cs d -2 - 162 0.534359 1 Cs d 2 158 0.514568 1 Cs d -2 - 170 -0.396610 1 Cs d 0 171 0.361678 1 Cs d 1 + 164 0.959355 1 Cs d -1 167 0.926014 1 Cs d 2 + 159 -0.817788 1 Cs d -1 162 -0.789367 1 Cs d 2 + 165 0.663481 1 Cs d 0 160 -0.565575 1 Cs d 0 + 169 -0.407433 1 Cs d -1 172 -0.393273 1 Cs d 2 + 163 0.346671 1 Cs d -2 158 -0.295515 1 Cs d -2 - Vector 61 Occ=0.000000D+00 E= 4.571888D-01 - MO Center= 5.3D-11, -2.0D-10, -1.8D-10, r^2= 6.9D+00 + Vector 61 Occ=0.000000D+00 E= 4.571885D-01 + MO Center= -1.0D-10, 2.6D-10, -1.1D-10, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 164 1.116763 1 Cs d -1 159 -0.951969 1 Cs d -1 - 165 -0.657974 1 Cs d 0 163 -0.630748 1 Cs d -2 - 160 0.560881 1 Cs d 0 158 0.537673 1 Cs d -2 - 166 -0.531644 1 Cs d 1 169 -0.474283 1 Cs d -1 - 161 0.453193 1 Cs d 1 170 0.279438 1 Cs d 0 + 166 0.863773 1 Cs d 1 163 0.782555 1 Cs d -2 + 161 -0.736311 1 Cs d 1 158 -0.667078 1 Cs d -2 + 165 -0.659460 1 Cs d 0 160 0.562147 1 Cs d 0 + 167 -0.544598 1 Cs d 2 164 0.531759 1 Cs d -1 + 162 0.464235 1 Cs d 2 159 -0.453291 1 Cs d -1 - Vector 62 Occ=0.000000D+00 E= 4.571888D-01 - MO Center= 8.5D-11, -3.0D-10, -2.8D-10, r^2= 6.9D+00 + Vector 62 Occ=0.000000D+00 E= 4.571885D-01 + MO Center= -4.2D-11, 2.5D-10, 3.5D-11, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.891351 1 Cs d 0 166 0.829365 1 Cs d 1 - 160 -0.759820 1 Cs d 0 161 -0.706980 1 Cs d 1 - 164 0.587307 1 Cs d -1 167 0.550019 1 Cs d 2 - 159 -0.500642 1 Cs d -1 163 -0.492882 1 Cs d -2 - 162 -0.468856 1 Cs d 2 158 0.420151 1 Cs d -2 + 164 1.058365 1 Cs d -1 159 -0.902188 1 Cs d -1 + 166 -0.741073 1 Cs d 1 167 -0.675271 1 Cs d 2 + 161 0.631717 1 Cs d 1 162 0.575625 1 Cs d 2 + 163 -0.480260 1 Cs d -2 169 -0.449482 1 Cs d -1 + 158 0.409391 1 Cs d -2 171 0.314729 1 Cs d 1 - Vector 63 Occ=0.000000D+00 E= 4.571888D-01 - MO Center= -2.5D-11, -3.4D-10, -2.3D-10, r^2= 6.9D+00 + Vector 63 Occ=0.000000D+00 E= 4.571885D-01 + MO Center= -2.1D-10, 2.6D-10, 4.3D-11, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 1.021673 1 Cs d -2 158 -0.870910 1 Cs d -2 - 164 0.872469 1 Cs d -1 159 -0.743724 1 Cs d -1 - 167 -0.655864 1 Cs d 2 162 0.559082 1 Cs d 2 - 168 -0.433899 1 Cs d -2 165 0.369932 1 Cs d 0 - 169 -0.370533 1 Cs d -1 160 -0.315343 1 Cs d 0 + 163 1.130379 1 Cs d -2 158 -0.963575 1 Cs d -2 + 166 -0.745743 1 Cs d 1 161 0.635698 1 Cs d 1 + 165 0.547092 1 Cs d 0 168 -0.480066 1 Cs d -2 + 160 -0.466360 1 Cs d 0 167 -0.436722 1 Cs d 2 + 162 0.372277 1 Cs d 2 171 0.316713 1 Cs d 1 - Vector 64 Occ=0.000000D+00 E= 5.075919D-01 - MO Center= -1.3D-09, -8.5D-10, -9.4D-10, r^2= 9.7D+00 + Vector 64 Occ=0.000000D+00 E= 5.075917D-01 + MO Center= -1.1D-10, 2.4D-10, 1.4D-10, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 2.862732 1 Cs px 89 -2.237752 1 Cs px - 83 -1.613951 1 Cs px 88 1.577630 1 Cs pz - 87 1.301091 1 Cs py 91 -1.233208 1 Cs pz - 92 1.121875 1 Cs px 90 -1.017042 1 Cs py - 85 -0.889437 1 Cs pz 84 -0.733529 1 Cs py + 88 3.448966 1 Cs pz 91 -2.696002 1 Cs pz + 85 -1.944458 1 Cs pz 94 1.351615 1 Cs pz + 87 0.648109 1 Cs py 90 -0.506616 1 Cs py + 97 -0.415294 1 Cs pz 84 -0.365391 1 Cs py + 76 0.287643 1 Cs pz 93 0.253987 1 Cs py - Vector 65 Occ=0.000000D+00 E= 5.075919D-01 - MO Center= 1.3D-09, -1.5D-09, -1.5D-09, r^2= 9.7D+00 + Vector 65 Occ=0.000000D+00 E= 5.075917D-01 + MO Center= -1.1D-09, 1.5D-09, -3.3D-10, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -2.055528 1 Cs pz 86 2.040448 1 Cs px - 87 -1.997088 1 Cs py 91 1.606774 1 Cs pz - 89 -1.594986 1 Cs px 90 1.561092 1 Cs py - 85 1.158866 1 Cs pz 83 -1.150364 1 Cs px - 84 1.125919 1 Cs py 94 -0.805541 1 Cs pz + 87 2.697831 1 Cs py 86 -2.158722 1 Cs px + 90 -2.108852 1 Cs py 89 1.687439 1 Cs px + 84 -1.520983 1 Cs py 83 1.217044 1 Cs px + 93 1.057253 1 Cs py 92 -0.845981 1 Cs px + 88 -0.662280 1 Cs pz 91 0.517693 1 Cs pz - Vector 66 Occ=0.000000D+00 E= 5.075919D-01 - MO Center= -1.7D-11, -5.0D-10, 4.0D-11, r^2= 9.7D+00 + Vector 66 Occ=0.000000D+00 E= 5.075917D-01 + MO Center= 2.3D-10, 4.7D-10, -4.4D-11, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 2.587622 1 Cs py 88 -2.379679 1 Cs pz - 90 -2.022703 1 Cs py 91 1.860157 1 Cs pz - 84 -1.458850 1 Cs py 85 1.341616 1 Cs pz - 93 1.014063 1 Cs py 94 -0.932572 1 Cs pz - 96 -0.311579 1 Cs py 97 0.286540 1 Cs pz + 86 2.766826 1 Cs px 87 2.163019 1 Cs py + 89 -2.162784 1 Cs px 90 -1.690797 1 Cs py + 83 -1.559882 1 Cs px 84 -1.219467 1 Cs py + 92 1.084291 1 Cs px 93 0.847665 1 Cs py + 95 -0.333157 1 Cs px 96 -0.260452 1 Cs py - Vector 67 Occ=0.000000D+00 E= 7.503174D-01 - MO Center= -4.8D-11, -3.8D-11, -9.9D-11, r^2= 3.5D+00 + Vector 67 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= 9.4D-12, 2.2D-11, -1.3D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 -0.713447 1 Cs f 1 188 0.671908 1 Cs f -2 - 190 -0.582937 1 Cs f 0 198 0.412987 1 Cs f 1 - 195 -0.388941 1 Cs f -2 197 0.337439 1 Cs f 0 - 189 0.247120 1 Cs f -1 193 0.200976 1 Cs f 3 - 187 0.195407 1 Cs f -3 192 -0.149380 1 Cs f 2 + 189 0.844102 1 Cs f -1 188 -0.722621 1 Cs f -2 + 196 -0.488618 1 Cs f -1 195 0.418297 1 Cs f -2 + 191 -0.301434 1 Cs f 1 192 0.258092 1 Cs f 2 + 190 -0.208913 1 Cs f 0 198 0.174488 1 Cs f 1 + 199 -0.149399 1 Cs f 2 175 0.137850 1 Cs f -1 - Vector 68 Occ=0.000000D+00 E= 7.503174D-01 - MO Center= 4.4D-11, -4.4D-11, -1.9D-12, r^2= 3.5D+00 + Vector 68 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= -3.2D-11, 4.7D-11, 8.2D-12, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 -0.713259 1 Cs f -1 188 0.704673 1 Cs f -2 - 187 -0.512344 1 Cs f -3 196 0.412878 1 Cs f -1 - 195 -0.407907 1 Cs f -2 193 -0.299380 1 Cs f 3 - 194 0.296576 1 Cs f -3 191 0.289206 1 Cs f 1 - 200 0.173299 1 Cs f 3 198 -0.167410 1 Cs f 1 + 187 1.076549 1 Cs f -3 194 -0.623172 1 Cs f -3 + 190 -0.435404 1 Cs f 0 193 0.252563 1 Cs f 3 + 197 0.252038 1 Cs f 0 188 -0.185059 1 Cs f -2 + 173 0.175810 1 Cs f -3 200 -0.146199 1 Cs f 3 + 189 -0.119156 1 Cs f -1 195 0.107123 1 Cs f -2 - Vector 69 Occ=0.000000D+00 E= 7.503174D-01 - MO Center= 8.9D-12, -4.8D-11, -3.2D-11, r^2= 3.5D+00 + Vector 69 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= -3.1D-11, -4.2D-12, -1.5D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.824445 1 Cs f 3 190 0.703768 1 Cs f 0 - 200 -0.477239 1 Cs f 3 197 -0.407383 1 Cs f 0 - 191 -0.334579 1 Cs f 1 189 -0.326036 1 Cs f -1 - 188 0.192885 1 Cs f -2 198 0.193675 1 Cs f 1 - 196 0.188730 1 Cs f -1 179 0.134639 1 Cs f 3 + 193 0.850579 1 Cs f 3 191 -0.749374 1 Cs f 1 + 200 -0.492367 1 Cs f 3 198 0.433783 1 Cs f 1 + 189 -0.253149 1 Cs f -1 190 0.217546 1 Cs f 0 + 187 -0.154873 1 Cs f -3 192 0.153146 1 Cs f 2 + 196 0.146538 1 Cs f -1 179 0.138907 1 Cs f 3 - Vector 70 Occ=0.000000D+00 E= 7.503174D-01 - MO Center= 2.9D-12, -8.6D-11, -7.7D-11, r^2= 3.5D+00 + Vector 70 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= 7.2D-12, -2.5D-11, -7.1D-12, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.812129 1 Cs f -3 192 0.646895 1 Cs f 2 - 189 -0.574905 1 Cs f -1 194 -0.470110 1 Cs f -3 - 199 -0.374462 1 Cs f 2 196 0.332790 1 Cs f -1 - 190 -0.214311 1 Cs f 0 173 0.132628 1 Cs f -3 - 197 0.124056 1 Cs f 0 178 0.105644 1 Cs f 2 + 188 0.645812 1 Cs f -2 190 -0.587798 1 Cs f 0 + 191 -0.545078 1 Cs f 1 192 0.534495 1 Cs f 2 + 195 -0.373835 1 Cs f -2 197 0.340253 1 Cs f 0 + 193 -0.336980 1 Cs f 3 198 0.315524 1 Cs f 1 + 199 -0.309398 1 Cs f 2 200 0.195065 1 Cs f 3 - Vector 71 Occ=0.000000D+00 E= 7.503174D-01 - MO Center= 5.1D-11, 2.9D-12, 5.9D-12, r^2= 3.5D+00 + Vector 71 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= 1.1D-11, 4.7D-11, 1.7D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 193 0.696128 1 Cs f 3 190 -0.619945 1 Cs f 0 - 191 0.461669 1 Cs f 1 192 0.441862 1 Cs f 2 - 200 -0.402961 1 Cs f 3 187 -0.366201 1 Cs f -3 - 197 0.358862 1 Cs f 0 198 -0.267242 1 Cs f 1 - 199 -0.255776 1 Cs f 2 194 0.211979 1 Cs f -3 + 192 0.783748 1 Cs f 2 189 -0.530795 1 Cs f -1 + 199 -0.453681 1 Cs f 2 190 0.443942 1 Cs f 0 + 188 -0.422311 1 Cs f -2 193 -0.417241 1 Cs f 3 + 196 0.307256 1 Cs f -1 197 -0.256980 1 Cs f 0 + 195 0.244459 1 Cs f -2 200 0.241525 1 Cs f 3 - Vector 72 Occ=0.000000D+00 E= 7.503174D-01 - MO Center= -7.8D-11, -5.3D-12, 1.6D-11, r^2= 3.5D+00 + Vector 72 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= -2.9D-11, 6.8D-11, 4.6D-12, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 -0.689733 1 Cs f 2 191 0.661925 1 Cs f 1 - 187 0.567270 1 Cs f -3 199 0.399260 1 Cs f 2 - 198 -0.383163 1 Cs f 1 193 0.367132 1 Cs f 3 - 194 -0.328370 1 Cs f -3 188 0.297914 1 Cs f -2 - 200 -0.212518 1 Cs f 3 195 -0.172451 1 Cs f -2 + 192 0.613308 1 Cs f 2 189 0.550599 1 Cs f -1 + 188 0.464066 1 Cs f -2 193 0.459650 1 Cs f 3 + 191 0.450545 1 Cs f 1 190 0.360864 1 Cs f 0 + 199 -0.355020 1 Cs f 2 196 -0.318720 1 Cs f -1 + 195 -0.268629 1 Cs f -2 200 -0.266073 1 Cs f 3 - Vector 73 Occ=0.000000D+00 E= 7.503174D-01 - MO Center= 1.4D-11, -4.0D-11, -2.6D-11, r^2= 3.5D+00 + Vector 73 Occ=0.000000D+00 E= 7.503171D-01 + MO Center= -2.6D-11, 1.4D-11, -4.2D-12, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.645312 1 Cs f -1 188 0.605465 1 Cs f -2 - 192 0.574371 1 Cs f 2 190 0.423055 1 Cs f 0 - 196 -0.373546 1 Cs f -1 195 -0.350480 1 Cs f -2 - 199 -0.332481 1 Cs f 2 191 0.325468 1 Cs f 1 - 197 -0.244890 1 Cs f 0 198 -0.188401 1 Cs f 1 + 190 0.713358 1 Cs f 0 191 -0.554301 1 Cs f 1 + 187 0.480708 1 Cs f -3 197 -0.412935 1 Cs f 0 + 193 -0.396205 1 Cs f 3 198 0.320863 1 Cs f 1 + 192 -0.308136 1 Cs f 2 189 0.293963 1 Cs f -1 + 188 0.276929 1 Cs f -2 194 -0.278263 1 Cs f -3 Vector 74 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= 2.3D-11, -1.2D-10, -1.1D-10, r^2= 2.9D+00 + MO Center= -4.7D-11, 5.4D-11, -2.1D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 213 0.763290 1 Cs g -1 217 0.451537 1 Cs g 3 - 214 -0.360301 1 Cs g 0 211 0.257056 1 Cs g -3 - 218 0.077018 1 Cs g 4 216 -0.070864 1 Cs g 2 - 212 0.027395 1 Cs g -2 + 214 0.673954 1 Cs g 0 210 0.538308 1 Cs g -4 + 215 -0.328691 1 Cs g 1 211 0.322042 1 Cs g -3 + 216 -0.154661 1 Cs g 2 213 -0.091208 1 Cs g -1 + 217 0.080440 1 Cs g 3 Vector 75 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -4.9D-13, -1.3D-10, -3.9D-11, r^2= 2.9D+00 + MO Center= -1.6D-11, 8.8D-11, 1.7D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 210 0.887142 1 Cs g -4 214 -0.340218 1 Cs g 0 - 212 -0.236885 1 Cs g -2 216 -0.113721 1 Cs g 2 - 217 -0.110673 1 Cs g 3 213 -0.073335 1 Cs g -1 - 218 0.059593 1 Cs g 4 215 0.043992 1 Cs g 1 + 213 0.759829 1 Cs g -1 216 -0.460935 1 Cs g 2 + 212 -0.397136 1 Cs g -2 210 0.143922 1 Cs g -4 + 214 -0.120928 1 Cs g 0 218 -0.086894 1 Cs g 4 + 215 0.055947 1 Cs g 1 211 0.039173 1 Cs g -3 Vector 76 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -2.4D-11, -1.0D-10, -6.2D-11, r^2= 2.9D+00 + MO Center= -3.7D-11, 7.9D-11, 1.1D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 218 0.688031 1 Cs g 4 215 -0.430537 1 Cs g 1 - 214 -0.401340 1 Cs g 0 212 0.284649 1 Cs g -2 - 217 -0.202793 1 Cs g 3 213 -0.177264 1 Cs g -1 - 210 -0.143729 1 Cs g -4 211 0.030021 1 Cs g -3 + 215 0.565294 1 Cs g 1 218 0.499798 1 Cs g 4 + 212 -0.429492 1 Cs g -2 216 0.356118 1 Cs g 2 + 210 0.218111 1 Cs g -4 214 0.188051 1 Cs g 0 + 217 0.171800 1 Cs g 3 211 -0.044531 1 Cs g -3 Vector 77 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= 2.6D-11, -1.1D-10, -9.3D-11, r^2= 2.9D+00 + MO Center= -5.4D-11, 5.2D-11, -2.3D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 212 0.556000 1 Cs g -2 217 0.543401 1 Cs g 3 - 214 0.428635 1 Cs g 0 210 0.370587 1 Cs g -4 - 213 -0.167913 1 Cs g -1 215 -0.133923 1 Cs g 1 - 218 0.127802 1 Cs g 4 211 0.075858 1 Cs g -3 - 216 0.037060 1 Cs g 2 + 215 0.566518 1 Cs g 1 212 0.431596 1 Cs g -2 + 211 0.389723 1 Cs g -3 214 0.376524 1 Cs g 0 + 210 -0.317011 1 Cs g -4 213 0.212690 1 Cs g -1 + 217 -0.162440 1 Cs g 3 218 -0.114373 1 Cs g 4 + 216 -0.094878 1 Cs g 2 Vector 78 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= 2.8D-11, -9.4D-11, -1.1D-10, r^2= 2.9D+00 + MO Center= -4.9D-11, 9.6D-11, -1.2D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 211 0.713070 1 Cs g -3 213 -0.397616 1 Cs g -1 - 218 -0.325733 1 Cs g 4 215 -0.308362 1 Cs g 1 - 214 -0.198806 1 Cs g 0 212 -0.191535 1 Cs g -2 - 217 0.174534 1 Cs g 3 216 0.121920 1 Cs g 2 - 210 -0.076032 1 Cs g -4 + 212 0.536284 1 Cs g -2 210 0.504163 1 Cs g -4 + 217 0.386902 1 Cs g 3 211 -0.316990 1 Cs g -3 + 213 0.266921 1 Cs g -1 218 -0.213904 1 Cs g 4 + 216 0.200729 1 Cs g 2 215 0.174854 1 Cs g 1 + 214 -0.123486 1 Cs g 0 Vector 79 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= 6.9D-12, -1.2D-10, -7.0D-11, r^2= 2.9D+00 + MO Center= -2.7D-11, 7.6D-11, -2.4D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 218 0.582248 1 Cs g 4 215 0.421424 1 Cs g 1 - 216 0.373506 1 Cs g 2 212 -0.368517 1 Cs g -2 - 211 0.349953 1 Cs g -3 214 0.280843 1 Cs g 0 - 217 0.041373 1 Cs g 3 + 211 0.616425 1 Cs g -3 214 -0.387073 1 Cs g 0 + 218 0.375271 1 Cs g 4 216 0.346671 1 Cs g 2 + 213 0.253062 1 Cs g -1 215 -0.235608 1 Cs g 1 + 212 0.202039 1 Cs g -2 210 0.154969 1 Cs g -4 + 217 -0.140973 1 Cs g 3 Vector 80 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -1.1D-11, -7.5D-11, -1.1D-10, r^2= 2.9D+00 + MO Center= -3.5D-11, 6.0D-11, 2.7D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 214 0.512682 1 Cs g 0 217 -0.417610 1 Cs g 3 - 216 -0.399114 1 Cs g 2 215 -0.387854 1 Cs g 1 - 211 0.341495 1 Cs g -3 213 0.325858 1 Cs g -1 - 210 0.115524 1 Cs g -4 212 -0.092505 1 Cs g -2 - 218 0.058349 1 Cs g 4 + 218 0.615699 1 Cs g 4 211 -0.400828 1 Cs g -3 + 213 0.315723 1 Cs g -1 214 0.307031 1 Cs g 0 + 215 -0.304767 1 Cs g 1 212 0.291651 1 Cs g -2 + 210 -0.274847 1 Cs g -4 216 -0.084442 1 Cs g 2 + 217 0.027609 1 Cs g 3 Vector 81 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -5.4D-11, -1.9D-11, -5.9D-11, r^2= 2.9D+00 + MO Center= 3.8D-13, 7.2D-11, -2.9D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 215 0.580831 1 Cs g 1 212 0.541527 1 Cs g -2 - 211 0.415804 1 Cs g -3 217 -0.321362 1 Cs g 3 - 216 -0.239286 1 Cs g 2 214 -0.153152 1 Cs g 0 - 218 -0.077804 1 Cs g 4 213 -0.038588 1 Cs g -1 + 216 0.674733 1 Cs g 2 218 -0.395917 1 Cs g 4 + 213 0.359025 1 Cs g -1 214 0.299598 1 Cs g 0 + 215 -0.225257 1 Cs g 1 212 -0.214638 1 Cs g -2 + 210 -0.203056 1 Cs g -4 217 -0.133183 1 Cs g 3 + 211 -0.092856 1 Cs g -3 Vector 82 Occ=0.000000D+00 E= 1.197113D+00 - MO Center= -3.7D-11, -8.1D-11, -8.5D-11, r^2= 2.9D+00 + MO Center= -4.5D-11, 8.1D-11, 2.2D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 216 0.777628 1 Cs g 2 217 -0.364260 1 Cs g 3 - 213 0.285723 1 Cs g -1 212 0.271569 1 Cs g -2 - 218 -0.203221 1 Cs g 4 210 0.174388 1 Cs g -4 - 215 -0.169780 1 Cs g 1 211 0.041811 1 Cs g -3 + 217 0.862920 1 Cs g 3 210 -0.376230 1 Cs g -4 + 211 0.293622 1 Cs g -3 215 -0.117038 1 Cs g 1 + 212 -0.082576 1 Cs g -2 218 -0.043018 1 Cs g 4 Vector 83 Occ=0.000000D+00 E= 1.505800D+00 - MO Center= -1.1D-12, 6.2D-12, 1.3D-11, r^2= 4.7D+00 + MO Center= 2.2D-10, -4.5D-10, 5.7D-12, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 7.549225 1 Cs s 25 -6.847310 1 Cs s - 27 -5.644846 1 Cs s 24 3.406680 1 Cs s - 28 3.402033 1 Cs s 29 -1.841532 1 Cs s + 27 -5.644847 1 Cs s 24 3.406680 1 Cs s + 28 3.402034 1 Cs s 29 -1.841532 1 Cs s 30 0.843543 1 Cs s 21 -0.719008 1 Cs s 23 -0.603200 1 Cs s 22 0.431704 1 Cs s Vector 84 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= -7.2D-08, 1.1D-07, 1.6D-07, r^2= 2.0D+00 + MO Center= 6.1D-09, -6.5D-08, 2.3D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 0.674662 1 Cs f -1 182 -0.588895 1 Cs f -1 - 191 0.568692 1 Cs f 1 190 0.533019 1 Cs f 0 - 184 -0.496396 1 Cs f 1 183 -0.465258 1 Cs f 0 - 193 -0.350564 1 Cs f 3 186 0.305998 1 Cs f 3 - 192 0.282607 1 Cs f 2 187 -0.263097 1 Cs f -3 + 192 0.659721 1 Cs f 2 189 0.598254 1 Cs f -1 + 185 -0.575853 1 Cs f 2 191 -0.530008 1 Cs f 1 + 182 -0.522200 1 Cs f -1 184 0.462630 1 Cs f 1 + 187 0.366112 1 Cs f -3 193 -0.365394 1 Cs f 3 + 180 -0.319570 1 Cs f -3 186 0.318943 1 Cs f 3 Vector 85 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= -9.7D-09, 1.8D-07, 1.1D-07, r^2= 2.0D+00 + MO Center= 3.0D-08, -4.2D-08, -3.6D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.638618 1 Cs f -3 193 -0.563799 1 Cs f 3 - 180 -0.557432 1 Cs f -3 190 0.559781 1 Cs f 0 - 186 0.492125 1 Cs f 3 183 -0.488618 1 Cs f 0 - 191 -0.490198 1 Cs f 1 184 0.427881 1 Cs f 1 - 188 -0.267955 1 Cs f -2 194 -0.248445 1 Cs f -3 + 191 0.586781 1 Cs f 1 193 -0.558703 1 Cs f 3 + 187 0.534300 1 Cs f -3 184 -0.512185 1 Cs f 1 + 186 0.487677 1 Cs f 3 180 -0.466376 1 Cs f -3 + 188 -0.416879 1 Cs f -2 181 0.363883 1 Cs f -2 + 190 0.332661 1 Cs f 0 183 -0.290371 1 Cs f 0 Vector 86 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 5.1D-08, 1.8D-07, 1.9D-07, r^2= 2.0D+00 + MO Center= 2.3D-08, -7.6D-08, 1.4D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.962572 1 Cs f 2 185 -0.840203 1 Cs f 2 - 193 -0.442895 1 Cs f 3 189 -0.389686 1 Cs f -1 - 186 0.386592 1 Cs f 3 199 -0.374474 1 Cs f 2 - 182 0.340147 1 Cs f -1 178 -0.267682 1 Cs f 2 - 190 -0.231529 1 Cs f 0 183 0.202095 1 Cs f 0 + 188 0.741069 1 Cs f -2 187 0.702512 1 Cs f -3 + 181 -0.646860 1 Cs f -2 180 -0.613204 1 Cs f -3 + 193 0.427326 1 Cs f 3 186 -0.373001 1 Cs f 3 + 191 0.339547 1 Cs f 1 184 -0.296381 1 Cs f 1 + 195 -0.288302 1 Cs f -2 194 -0.273302 1 Cs f -3 Vector 87 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 1.4D-07, 1.4D-07, 8.3D-08, r^2= 2.0D+00 + MO Center= 7.9D-08, -4.2D-08, 2.0D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 190 0.714731 1 Cs f 0 183 -0.623870 1 Cs f 0 - 187 -0.506391 1 Cs f -3 188 -0.505110 1 Cs f -2 - 193 0.468725 1 Cs f 3 180 0.442016 1 Cs f -3 - 181 0.440897 1 Cs f -2 186 -0.409138 1 Cs f 3 - 189 -0.288206 1 Cs f -1 197 -0.278055 1 Cs f 0 + 191 0.764364 1 Cs f 1 184 -0.667194 1 Cs f 1 + 192 0.494182 1 Cs f 2 187 -0.478076 1 Cs f -3 + 185 -0.431358 1 Cs f 2 180 0.417300 1 Cs f -3 + 190 -0.402424 1 Cs f 0 189 0.382820 1 Cs f -1 + 183 0.351265 1 Cs f 0 182 -0.334154 1 Cs f -1 Vector 88 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= 7.8D-08, 9.6D-08, 1.8D-07, r^2= 2.0D+00 + MO Center= 1.6D-08, -8.6D-08, 3.9D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.731489 1 Cs f 1 189 -0.656662 1 Cs f -1 - 184 -0.638498 1 Cs f 1 182 0.573183 1 Cs f -1 - 192 -0.429592 1 Cs f 2 193 -0.401456 1 Cs f 3 - 185 0.374980 1 Cs f 2 186 0.350420 1 Cs f 3 - 198 -0.284575 1 Cs f 1 196 0.255465 1 Cs f -1 + 193 0.780400 1 Cs f 3 186 -0.681191 1 Cs f 3 + 188 -0.560273 1 Cs f -2 181 0.489048 1 Cs f -2 + 190 0.445359 1 Cs f 0 192 0.428427 1 Cs f 2 + 183 -0.388742 1 Cs f 0 185 -0.373962 1 Cs f 2 + 200 -0.303603 1 Cs f 3 187 0.242090 1 Cs f -3 Vector 89 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= -2.1D-08, 2.7D-07, 9.0D-08, r^2= 2.0D+00 + MO Center= 6.3D-08, -8.5D-08, 2.9D-09, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 187 0.785412 1 Cs f -3 180 -0.685566 1 Cs f -3 - 193 0.583861 1 Cs f 3 186 -0.509637 1 Cs f 3 - 191 0.482492 1 Cs f 1 184 -0.421155 1 Cs f 1 - 192 0.360455 1 Cs f 2 185 -0.314632 1 Cs f 2 - 194 -0.305553 1 Cs f -3 200 -0.227143 1 Cs f 3 + 190 0.928512 1 Cs f 0 183 -0.810473 1 Cs f 0 + 188 0.563031 1 Cs f -2 181 -0.491455 1 Cs f -2 + 197 -0.361224 1 Cs f 0 187 -0.351364 1 Cs f -3 + 180 0.306696 1 Cs f -3 176 -0.258210 1 Cs f 0 + 195 -0.219039 1 Cs f -2 192 0.176370 1 Cs f 2 Vector 90 Occ=0.000000D+00 E= 1.584723D+00 - MO Center= -1.0D-07, 1.9D-07, 1.9D-07, r^2= 2.0D+00 + MO Center= 2.5D-08, -7.0D-08, -3.1D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 188 0.942605 1 Cs f -2 181 -0.822775 1 Cs f -2 - 189 -0.494499 1 Cs f -1 190 0.435032 1 Cs f 0 - 182 0.431635 1 Cs f -1 183 -0.379728 1 Cs f 0 - 195 -0.366707 1 Cs f -2 174 -0.262129 1 Cs f -2 - 196 0.192377 1 Cs f -1 197 -0.169243 1 Cs f 0 + 189 0.878194 1 Cs f -1 182 -0.766552 1 Cs f -1 + 192 -0.637379 1 Cs f 2 185 0.556352 1 Cs f 2 + 196 -0.341648 1 Cs f -1 193 0.335794 1 Cs f 3 + 186 -0.293105 1 Cs f 3 199 0.247963 1 Cs f 2 + 175 -0.244217 1 Cs f -1 187 -0.214107 1 Cs f -3 Vector 91 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -8.8D-09, -2.9D-07, -2.0D-07, r^2= 2.7D+00 + MO Center= -2.5D-08, 9.0D-08, -6.0D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.158163 1 Cs d -2 157 1.156095 1 Cs d 2 - 158 -0.979802 1 Cs d -2 162 -0.978053 1 Cs d 2 - 156 -0.748965 1 Cs d 1 161 0.633622 1 Cs d 1 - 163 0.510025 1 Cs d -2 167 0.509115 1 Cs d 2 - 154 -0.485093 1 Cs d -1 159 0.410387 1 Cs d -1 + 153 1.174200 1 Cs d -2 158 -0.993370 1 Cs d -2 + 155 -0.894308 1 Cs d 0 154 -0.809661 1 Cs d -1 + 160 0.756582 1 Cs d 0 159 0.684971 1 Cs d -1 + 156 0.666948 1 Cs d 1 161 -0.564236 1 Cs d 1 + 163 0.517088 1 Cs d -2 157 -0.443669 1 Cs d 2 Vector 92 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= 8.0D-09, -2.0D-07, -2.1D-07, r^2= 2.7D+00 + MO Center= -5.4D-08, 7.6D-08, 1.1D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 156 1.520990 1 Cs d 1 161 -1.286752 1 Cs d 1 - 157 0.999917 1 Cs d 2 162 -0.845927 1 Cs d 2 - 166 0.669805 1 Cs d 1 151 -0.510460 1 Cs d 1 - 167 0.440338 1 Cs d 2 152 -0.335582 1 Cs d 2 - 155 -0.326687 1 Cs d 0 160 0.276376 1 Cs d 0 + 156 1.665262 1 Cs d 1 161 -1.408806 1 Cs d 1 + 166 0.733339 1 Cs d 1 155 0.713384 1 Cs d 0 + 160 -0.603521 1 Cs d 0 151 -0.558879 1 Cs d 1 + 157 0.369317 1 Cs d 2 165 0.314156 1 Cs d 0 + 162 -0.312441 1 Cs d 2 171 -0.269127 1 Cs d 1 Vector 93 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -4.2D-08, -2.4D-07, -1.3D-07, r^2= 2.7D+00 + MO Center= -5.3D-08, 1.1D-07, 1.1D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.205770 1 Cs d -2 157 -1.056711 1 Cs d 2 - 158 -1.020077 1 Cs d -2 162 0.893974 1 Cs d 2 - 156 0.584300 1 Cs d 1 154 -0.580836 1 Cs d -1 - 163 0.530990 1 Cs d -2 161 -0.494316 1 Cs d 1 - 159 0.491385 1 Cs d -1 155 -0.475868 1 Cs d 0 + 155 -1.211988 1 Cs d 0 154 1.132282 1 Cs d -1 + 160 1.025338 1 Cs d 0 159 -0.957907 1 Cs d -1 + 153 -0.565758 1 Cs d -2 165 -0.533728 1 Cs d 0 + 164 0.498628 1 Cs d -1 158 0.478629 1 Cs d -2 + 157 -0.459880 1 Cs d 2 156 0.439543 1 Cs d 1 Vector 94 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= 2.8D-08, -2.0D-07, -2.5D-07, r^2= 2.7D+00 + MO Center= -6.4D-08, 8.5D-08, 8.1D-09, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 155 1.712035 1 Cs d 0 160 -1.448376 1 Cs d 0 - 165 0.753936 1 Cs d 0 150 -0.574576 1 Cs d 0 - 156 0.498608 1 Cs d 1 153 0.469945 1 Cs d -2 - 161 -0.421821 1 Cs d 1 158 -0.397572 1 Cs d -2 - 170 -0.276686 1 Cs d 0 154 0.255577 1 Cs d -1 + 157 1.625514 1 Cs d 2 162 -1.375179 1 Cs d 2 + 155 -0.812909 1 Cs d 0 167 0.715835 1 Cs d 2 + 160 0.687719 1 Cs d 0 152 -0.545539 1 Cs d 2 + 165 -0.357984 1 Cs d 0 154 -0.336326 1 Cs d -1 + 159 0.284531 1 Cs d -1 150 0.272821 1 Cs d 0 Vector 95 Occ=0.000000D+00 E= 1.584967D+00 - MO Center= -4.2D-08, -2.4D-07, -2.0D-07, r^2= 2.7D+00 + MO Center= -4.6D-08, 1.1D-07, -1.2D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 154 1.670571 1 Cs d -1 159 -1.413297 1 Cs d -1 - 164 0.735677 1 Cs d -1 153 0.671442 1 Cs d -2 - 158 -0.568037 1 Cs d -2 149 -0.560660 1 Cs d -1 - 155 -0.458171 1 Cs d 0 160 0.387611 1 Cs d 0 - 163 0.295686 1 Cs d -2 169 -0.269985 1 Cs d -1 + 153 1.305031 1 Cs d -2 154 1.175637 1 Cs d -1 + 158 -1.104052 1 Cs d -2 159 -0.994585 1 Cs d -1 + 163 0.574702 1 Cs d -2 157 0.537331 1 Cs d 2 + 164 0.517721 1 Cs d -1 162 -0.454580 1 Cs d 2 + 148 -0.437981 1 Cs d -2 149 -0.394556 1 Cs d -1 - Vector 96 Occ=0.000000D+00 E= 1.863453D+00 - MO Center= -2.3D-11, -5.8D-12, -1.7D-11, r^2= 3.2D+00 + Vector 96 Occ=0.000000D+00 E= 1.863452D+00 + MO Center= 9.6D-11, 1.0D-10, -7.7D-11, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -3.346880 1 Cs px 80 3.085942 1 Cs px - 86 2.263416 1 Cs px 85 -1.709927 1 Cs pz - 82 1.576614 1 Cs pz 77 -1.305307 1 Cs px - 89 -1.232562 1 Cs px 88 1.156384 1 Cs pz - 79 -0.666884 1 Cs pz 91 -0.629718 1 Cs pz + 83 -2.349079 1 Cs px 84 -2.301422 1 Cs py + 80 2.165934 1 Cs px 81 2.121992 1 Cs py + 85 1.822694 1 Cs pz 82 -1.680589 1 Cs pz + 86 1.588627 1 Cs px 87 1.556397 1 Cs py + 88 -1.232645 1 Cs pz 77 -0.916158 1 Cs px - Vector 97 Occ=0.000000D+00 E= 1.863453D+00 - MO Center= 8.3D-13, -5.0D-12, -7.4D-12, r^2= 3.2D+00 + Vector 97 Occ=0.000000D+00 E= 1.863452D+00 + MO Center= -1.3D-10, 2.0D-11, -1.5D-10, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -2.625686 1 Cs pz 82 2.420976 1 Cs pz - 84 2.289373 1 Cs py 81 -2.110883 1 Cs py - 88 1.775690 1 Cs pz 87 -1.548249 1 Cs py - 83 1.414734 1 Cs px 80 -1.304435 1 Cs px - 79 -1.024037 1 Cs pz 91 -0.966966 1 Cs pz + 85 -2.816093 1 Cs pz 82 2.596538 1 Cs pz + 83 -2.473800 1 Cs px 80 2.280931 1 Cs px + 88 1.904458 1 Cs pz 86 1.672973 1 Cs px + 79 -1.098297 1 Cs pz 91 -1.037088 1 Cs pz + 77 -0.964800 1 Cs px 89 -0.911031 1 Cs px - Vector 98 Occ=0.000000D+00 E= 1.863453D+00 - MO Center= 1.8D-11, -6.3D-11, -4.5D-11, r^2= 3.2D+00 + Vector 98 Occ=0.000000D+00 E= 1.863452D+00 + MO Center= -2.0D-10, 3.8D-10, 2.1D-10, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 -2.980642 1 Cs py 81 2.748258 1 Cs py - 85 -2.078184 1 Cs pz 87 2.015738 1 Cs py - 82 1.916159 1 Cs pz 88 1.405427 1 Cs pz - 78 -1.162472 1 Cs py 90 -1.097687 1 Cs py - 83 0.966360 1 Cs px 80 -0.891018 1 Cs px + 84 -2.958636 1 Cs py 81 2.727967 1 Cs py + 87 2.000856 1 Cs py 85 -1.698333 1 Cs pz + 83 1.580844 1 Cs px 82 1.565923 1 Cs pz + 80 -1.457594 1 Cs px 78 -1.153889 1 Cs py + 88 1.148542 1 Cs pz 90 -1.089583 1 Cs py Vector 99 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 1.2D-13, 3.6D-11, 2.6D-11, r^2= 1.3D+00 + MO Center= 9.9D-12, -8.4D-12, 7.7D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 186 0.873512 1 Cs f 3 184 0.867872 1 Cs f 1 - 181 0.751555 1 Cs f -2 179 -0.739760 1 Cs f 3 - 177 -0.734983 1 Cs f 1 174 -0.636477 1 Cs f -2 - 185 -0.477232 1 Cs f 2 193 -0.472141 1 Cs f 3 - 191 -0.469093 1 Cs f 1 188 -0.406223 1 Cs f -2 + 183 1.322682 1 Cs f 0 176 -1.120153 1 Cs f 0 + 190 -0.714922 1 Cs f 0 181 0.678127 1 Cs f -2 + 174 -0.574292 1 Cs f -2 184 0.377422 1 Cs f 1 + 188 -0.366534 1 Cs f -2 186 0.338191 1 Cs f 3 + 177 -0.319631 1 Cs f 1 179 -0.286407 1 Cs f 3 Vector 100 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= -2.9D-12, 1.5D-11, 3.0D-11, r^2= 1.3D+00 + MO Center= 3.7D-12, -1.3D-11, 8.6D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 184 1.143193 1 Cs f 1 177 -0.968147 1 Cs f 1 - 186 -0.802275 1 Cs f 3 179 0.679431 1 Cs f 3 - 183 0.668281 1 Cs f 0 191 -0.617906 1 Cs f 1 - 176 -0.565953 1 Cs f 0 193 0.433637 1 Cs f 3 - 185 0.395726 1 Cs f 2 190 -0.361212 1 Cs f 0 + 185 1.002981 1 Cs f 2 178 -0.849404 1 Cs f 2 + 186 0.757146 1 Cs f 3 179 -0.641212 1 Cs f 3 + 180 -0.568070 1 Cs f -3 184 0.550287 1 Cs f 1 + 192 -0.542121 1 Cs f 2 173 0.481087 1 Cs f -3 + 181 -0.478894 1 Cs f -2 177 -0.466027 1 Cs f 1 Vector 101 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= -1.6D-11, 3.1D-11, 1.8D-11, r^2= 1.3D+00 + MO Center= 4.4D-12, -1.1D-11, -3.2D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 1.085544 1 Cs f 2 178 -0.919325 1 Cs f 2 - 182 0.749658 1 Cs f -1 186 0.656452 1 Cs f 3 - 175 -0.634870 1 Cs f -1 192 -0.586746 1 Cs f 2 - 179 -0.555936 1 Cs f 3 180 0.540573 1 Cs f -3 - 173 -0.457800 1 Cs f -3 189 -0.405197 1 Cs f -1 + 180 1.373277 1 Cs f -3 173 -1.163000 1 Cs f -3 + 187 -0.742269 1 Cs f -3 184 0.615507 1 Cs f 1 + 185 0.528039 1 Cs f 2 177 -0.521260 1 Cs f 1 + 178 -0.447185 1 Cs f 2 191 -0.332687 1 Cs f 1 + 192 -0.285410 1 Cs f 2 194 0.246066 1 Cs f -3 Vector 102 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 2.4D-12, 3.1D-11, 2.6D-11, r^2= 1.3D+00 + MO Center= 4.3D-12, -6.5D-12, 6.5D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 0.907768 1 Cs f -2 180 0.816278 1 Cs f -3 - 174 -0.768771 1 Cs f -2 183 0.702083 1 Cs f 0 - 173 -0.691289 1 Cs f -3 176 -0.594580 1 Cs f 0 - 182 0.507403 1 Cs f -1 188 -0.490657 1 Cs f -2 - 184 -0.458736 1 Cs f 1 187 -0.441206 1 Cs f -3 + 181 1.038768 1 Cs f -2 174 -0.879712 1 Cs f -2 + 184 0.694619 1 Cs f 1 177 -0.588259 1 Cs f 1 + 183 -0.573486 1 Cs f 0 188 -0.561464 1 Cs f -2 + 186 -0.550763 1 Cs f 3 180 -0.525751 1 Cs f -3 + 176 0.485674 1 Cs f 0 179 0.466430 1 Cs f 3 Vector 103 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 1.8D-11, 1.5D-11, 2.5D-11, r^2= 1.3D+00 + MO Center= -1.1D-12, -1.3D-11, 5.9D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 183 1.182849 1 Cs f 0 176 -1.001731 1 Cs f 0 - 181 -0.699003 1 Cs f -2 190 -0.639341 1 Cs f 0 - 174 0.591971 1 Cs f -2 186 0.588063 1 Cs f 3 - 179 -0.498018 1 Cs f 3 180 -0.429436 1 Cs f -3 - 188 0.377817 1 Cs f -2 173 0.363680 1 Cs f -3 + 185 0.964351 1 Cs f 2 178 -0.816690 1 Cs f 2 + 182 0.798416 1 Cs f -1 175 -0.676162 1 Cs f -1 + 184 -0.583242 1 Cs f 1 183 0.568681 1 Cs f 0 + 186 -0.567696 1 Cs f 3 192 -0.521241 1 Cs f 2 + 177 0.493936 1 Cs f 1 176 -0.481605 1 Cs f 0 Vector 104 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= 1.3D-11, 2.1D-11, 5.6D-12, r^2= 1.3D+00 + MO Center= 5.7D-12, -1.1D-11, -2.3D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 180 1.094302 1 Cs f -3 173 -0.926742 1 Cs f -3 - 182 -0.791102 1 Cs f -1 175 0.669969 1 Cs f -1 - 187 -0.591480 1 Cs f -3 186 0.479248 1 Cs f 3 - 184 0.425609 1 Cs f 1 189 0.427598 1 Cs f -1 - 179 -0.405866 1 Cs f 3 185 -0.406404 1 Cs f 2 + 186 1.116957 1 Cs f 3 179 -0.945929 1 Cs f 3 + 182 0.739661 1 Cs f -1 181 0.635742 1 Cs f -2 + 175 -0.626404 1 Cs f -1 193 -0.603726 1 Cs f 3 + 174 -0.538397 1 Cs f -2 184 -0.406912 1 Cs f 1 + 183 -0.399531 1 Cs f 0 189 -0.399794 1 Cs f -1 Vector 105 Occ=0.000000D+00 E= 3.467643D+00 - MO Center= -1.3D-11, 4.4D-11, 3.6D-11, r^2= 1.3D+00 + MO Center= 8.2D-12, -1.1D-11, -3.5D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 182 0.992148 1 Cs f -1 185 -0.849785 1 Cs f 2 - 175 -0.840230 1 Cs f -1 178 0.719666 1 Cs f 2 - 181 -0.683538 1 Cs f -2 174 0.578874 1 Cs f -2 - 189 -0.536265 1 Cs f -1 192 0.459317 1 Cs f 2 - 183 -0.424071 1 Cs f 0 188 0.369458 1 Cs f -2 + 182 1.103528 1 Cs f -1 175 -0.934555 1 Cs f -1 + 184 0.867901 1 Cs f 1 177 -0.735008 1 Cs f 1 + 181 -0.615735 1 Cs f -2 189 -0.596467 1 Cs f -1 + 174 0.521453 1 Cs f -2 191 -0.469108 1 Cs f 1 + 185 -0.443761 1 Cs f 2 178 0.375812 1 Cs f 2 - Vector 106 Occ=0.000000D+00 E= 5.488494D+00 - MO Center= -6.7D-13, -2.3D-12, -2.0D-12, r^2= 5.0D-01 + Vector 106 Occ=0.000000D+00 E= 5.488493D+00 + MO Center= -5.3D-13, 1.4D-12, -3.4D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 208 -0.583700 1 Cs g 3 202 0.551455 1 Cs g -3 - 207 0.455979 1 Cs g 2 209 0.205532 1 Cs g 4 - 203 -0.191396 1 Cs g -2 205 0.170324 1 Cs g 0 - 201 0.151225 1 Cs g -4 206 0.129956 1 Cs g 1 - 204 -0.127978 1 Cs g -1 217 0.085842 1 Cs g 3 + 202 0.821445 1 Cs g -3 205 -0.387195 1 Cs g 0 + 201 0.258843 1 Cs g -4 204 -0.223070 1 Cs g -1 + 208 0.171460 1 Cs g 3 207 -0.156259 1 Cs g 2 + 211 -0.120806 1 Cs g -3 203 0.107503 1 Cs g -2 + 209 0.078805 1 Cs g 4 206 -0.060932 1 Cs g 1 - Vector 107 Occ=0.000000D+00 E= 5.488494D+00 - MO Center= 1.6D-13, -1.3D-12, -1.4D-12, r^2= 5.0D-01 + Vector 107 Occ=0.000000D+00 E= 5.488493D+00 + MO Center= -2.8D-13, 2.0D-12, 1.7D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 207 0.596307 1 Cs g 2 204 -0.434030 1 Cs g -1 - 208 0.393016 1 Cs g 3 202 -0.329972 1 Cs g -3 - 203 -0.285697 1 Cs g -2 201 0.259381 1 Cs g -4 - 205 -0.201936 1 Cs g 0 206 0.136823 1 Cs g 1 - 216 -0.087696 1 Cs g 2 213 0.063831 1 Cs g -1 + 204 0.502499 1 Cs g -1 209 0.484620 1 Cs g 4 + 203 -0.395586 1 Cs g -2 201 0.327998 1 Cs g -4 + 207 0.292171 1 Cs g 2 202 0.247260 1 Cs g -3 + 208 -0.247452 1 Cs g 3 205 0.227608 1 Cs g 0 + 206 -0.075989 1 Cs g 1 213 -0.073900 1 Cs g -1 - Vector 108 Occ=0.000000D+00 E= 5.488494D+00 - MO Center= -9.3D-14, -1.3D-12, -1.6D-12, r^2= 5.0D-01 + Vector 108 Occ=0.000000D+00 E= 5.488493D+00 + MO Center= -8.7D-13, 1.3D-12, 2.0D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 204 0.643787 1 Cs g -1 205 -0.555100 1 Cs g 0 - 201 0.431608 1 Cs g -4 209 -0.253947 1 Cs g 4 - 207 0.169113 1 Cs g 2 213 -0.094679 1 Cs g -1 - 202 0.085748 1 Cs g -3 214 0.081636 1 Cs g 0 - 206 0.069604 1 Cs g 1 210 -0.063475 1 Cs g -4 + 207 -0.494227 1 Cs g 2 206 0.476136 1 Cs g 1 + 201 0.428144 1 Cs g -4 208 0.332618 1 Cs g 3 + 209 0.294381 1 Cs g 4 203 0.253693 1 Cs g -2 + 205 0.201953 1 Cs g 0 202 -0.185962 1 Cs g -3 + 204 0.159536 1 Cs g -1 216 0.072684 1 Cs g 2 - Vector 109 Occ=0.000000D+00 E= 5.488494D+00 - MO Center= -4.6D-13, -1.7D-12, -1.6D-12, r^2= 5.0D-01 + Vector 109 Occ=0.000000D+00 E= 5.488493D+00 + MO Center= -4.7D-13, 1.5D-12, -1.3D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 202 0.700687 1 Cs g -3 205 -0.432953 1 Cs g 0 - 208 0.434839 1 Cs g 3 204 -0.266431 1 Cs g -1 - 201 -0.217261 1 Cs g -4 203 0.152530 1 Cs g -2 - 211 -0.103047 1 Cs g -3 207 -0.080399 1 Cs g 2 - 214 0.063672 1 Cs g 0 217 -0.063950 1 Cs g 3 + 208 0.745048 1 Cs g 3 207 0.531068 1 Cs g 2 + 201 0.220323 1 Cs g -4 205 0.202628 1 Cs g 0 + 203 -0.192382 1 Cs g -2 209 -0.173392 1 Cs g 4 + 204 -0.148909 1 Cs g -1 217 -0.109571 1 Cs g 3 + 216 -0.078102 1 Cs g 2 210 -0.032402 1 Cs g -4 - Vector 110 Occ=0.000000D+00 E= 5.488494D+00 - MO Center= 8.2D-13, -1.9D-12, -1.8D-12, r^2= 5.0D-01 + Vector 110 Occ=0.000000D+00 E= 5.488493D+00 + MO Center= -1.0D-12, 2.2D-12, 5.3D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 208 0.495320 1 Cs g 3 204 0.486453 1 Cs g -1 - 205 0.455011 1 Cs g 0 206 0.403230 1 Cs g 1 - 203 -0.255561 1 Cs g -2 209 0.232968 1 Cs g 4 - 202 0.176293 1 Cs g -3 207 0.087577 1 Cs g 2 - 201 -0.082490 1 Cs g -4 217 -0.072844 1 Cs g 3 + 201 0.724729 1 Cs g -4 209 -0.516425 1 Cs g 4 + 208 -0.421344 1 Cs g 3 204 -0.144035 1 Cs g -1 + 210 -0.106583 1 Cs g -4 202 -0.100043 1 Cs g -3 + 207 0.085496 1 Cs g 2 203 0.080472 1 Cs g -2 + 218 0.075948 1 Cs g 4 217 0.061965 1 Cs g 3 - Vector 111 Occ=0.000000D+00 E= 5.488494D+00 - MO Center= 2.8D-13, -2.0D-12, -2.0D-12, r^2= 5.0D-01 + Vector 111 Occ=0.000000D+00 E= 5.488493D+00 + MO Center= -4.3D-13, 8.8D-13, 4.5D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 203 0.623394 1 Cs g -2 201 0.456834 1 Cs g -4 - 205 0.394746 1 Cs g 0 206 -0.355225 1 Cs g 1 - 208 0.249846 1 Cs g 3 207 0.231704 1 Cs g 2 - 202 0.140674 1 Cs g -3 212 -0.091680 1 Cs g -2 - 210 -0.067184 1 Cs g -4 214 -0.058053 1 Cs g 0 + 205 0.650156 1 Cs g 0 202 0.459698 1 Cs g -3 + 206 0.453741 1 Cs g 1 201 -0.276755 1 Cs g -4 + 209 -0.258978 1 Cs g 4 208 -0.156479 1 Cs g 3 + 214 -0.095616 1 Cs g 0 204 -0.091258 1 Cs g -1 + 211 -0.067606 1 Cs g -3 215 -0.066730 1 Cs g 1 - Vector 112 Occ=0.000000D+00 E= 5.488494D+00 - MO Center= -7.3D-13, -1.6D-12, -1.1D-12, r^2= 5.0D-01 + Vector 112 Occ=0.000000D+00 E= 5.488493D+00 + MO Center= -2.8D-13, 1.3D-12, 5.5D-15, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 206 0.513772 1 Cs g 1 209 0.498905 1 Cs g 4 - 201 0.473655 1 Cs g -4 207 -0.402065 1 Cs g 2 - 203 0.249968 1 Cs g -2 204 -0.169322 1 Cs g -1 - 205 -0.124011 1 Cs g 0 202 -0.085659 1 Cs g -3 - 215 -0.075558 1 Cs g 1 218 -0.073372 1 Cs g 4 + 203 0.694734 1 Cs g -2 207 0.564550 1 Cs g 2 + 209 0.370463 1 Cs g 4 204 -0.161072 1 Cs g -1 + 208 -0.159380 1 Cs g 3 206 0.157849 1 Cs g 1 + 212 -0.102171 1 Cs g -2 216 -0.083026 1 Cs g 2 + 218 -0.054482 1 Cs g 4 202 -0.030416 1 Cs g -3 - Vector 113 Occ=0.000000D+00 E= 5.488494D+00 - MO Center= 1.7D-14, -2.0D-13, -8.7D-13, r^2= 5.0D-01 + Vector 113 Occ=0.000000D+00 E= 5.488493D+00 + MO Center= -8.1D-13, 1.4D-12, -4.4D-14, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 203 0.575990 1 Cs g -2 206 0.543922 1 Cs g 1 - 201 -0.415582 1 Cs g -4 207 0.359116 1 Cs g 2 - 209 -0.204235 1 Cs g 4 202 -0.160205 1 Cs g -3 - 208 -0.134222 1 Cs g 3 212 -0.084708 1 Cs g -2 - 215 -0.079992 1 Cs g 1 210 0.061118 1 Cs g -4 + 204 0.671312 1 Cs g -1 205 -0.423378 1 Cs g 0 + 206 0.395872 1 Cs g 1 209 -0.394183 1 Cs g 4 + 207 0.195842 1 Cs g 2 203 0.119943 1 Cs g -2 + 213 -0.098727 1 Cs g -1 201 -0.091732 1 Cs g -4 + 202 0.083377 1 Cs g -3 208 0.081465 1 Cs g 3 - Vector 114 Occ=0.000000D+00 E= 5.488494D+00 - MO Center= -8.4D-13, -1.9D-12, -9.0D-13, r^2= 5.0D-01 + Vector 114 Occ=0.000000D+00 E= 5.488493D+00 + MO Center= -7.9D-13, 9.6D-13, 6.1D-13, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 209 0.750024 1 Cs g 4 206 -0.355521 1 Cs g 1 - 201 -0.283816 1 Cs g -4 205 -0.268955 1 Cs g 0 - 207 0.257308 1 Cs g 2 204 0.244876 1 Cs g -1 - 203 0.164388 1 Cs g -2 202 -0.146890 1 Cs g -3 - 218 -0.110303 1 Cs g 4 215 0.052285 1 Cs g 1 + 206 0.626895 1 Cs g 1 203 -0.493498 1 Cs g -2 + 204 -0.401468 1 Cs g -1 205 -0.357195 1 Cs g 0 + 209 0.180468 1 Cs g 4 208 -0.162263 1 Cs g 3 + 202 -0.127673 1 Cs g -3 207 0.127279 1 Cs g 2 + 215 -0.092195 1 Cs g 1 212 0.072577 1 Cs g -2 - Vector 115 Occ=0.000000D+00 E= 5.557028D+00 - MO Center= 4.6D-12, -6.6D-11, -6.6D-11, r^2= 9.2D-01 + Vector 115 Occ=0.000000D+00 E= 5.557027D+00 + MO Center= -9.9D-12, 3.3D-11, -1.2D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 2.357412 1 Cs d 0 145 -1.542107 1 Cs d 0 - 155 -1.510217 1 Cs d 0 151 1.064451 1 Cs d 1 - 152 0.941163 1 Cs d 2 146 -0.696313 1 Cs d 1 - 156 -0.681914 1 Cs d 1 160 0.645337 1 Cs d 0 - 147 -0.615664 1 Cs d 2 157 -0.602932 1 Cs d 2 + 152 2.198898 1 Cs d 2 150 1.763417 1 Cs d 0 + 147 -1.438414 1 Cs d 2 157 -1.408668 1 Cs d 2 + 145 -1.153543 1 Cs d 0 155 -1.129688 1 Cs d 0 + 162 0.601944 1 Cs d 2 160 0.482732 1 Cs d 0 + 149 -0.376555 1 Cs d -1 148 0.331652 1 Cs d -2 - Vector 116 Occ=0.000000D+00 E= 5.557028D+00 - MO Center= -1.5D-12, -7.7D-11, -5.0D-11, r^2= 9.2D-01 + Vector 116 Occ=0.000000D+00 E= 5.557027D+00 + MO Center= -6.1D-12, 2.6D-11, 2.3D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 2.180297 1 Cs d -2 152 1.435646 1 Cs d 2 - 143 -1.426247 1 Cs d -2 153 -1.396752 1 Cs d -2 - 151 -1.091763 1 Cs d 1 147 -0.939131 1 Cs d 2 - 157 -0.919710 1 Cs d 2 146 0.714179 1 Cs d 1 - 156 0.699410 1 Cs d 1 158 0.596852 1 Cs d -2 + 149 2.426232 1 Cs d -1 144 -1.587126 1 Cs d -1 + 154 -1.554304 1 Cs d -1 150 1.092557 1 Cs d 0 + 148 -0.966004 1 Cs d -2 145 -0.714699 1 Cs d 0 + 155 -0.699919 1 Cs d 0 159 0.664176 1 Cs d -1 + 143 0.631914 1 Cs d -2 153 0.618846 1 Cs d -2 - Vector 117 Occ=0.000000D+00 E= 5.557028D+00 - MO Center= 1.5D-12, -5.2D-11, -4.3D-11, r^2= 9.2D-01 + Vector 117 Occ=0.000000D+00 E= 5.557027D+00 + MO Center= -1.5D-11, 2.4D-11, -8.6D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 2.287044 1 Cs d -1 144 -1.496076 1 Cs d -1 - 154 -1.465137 1 Cs d -1 152 1.126693 1 Cs d 2 - 150 -0.937383 1 Cs d 0 147 -0.737029 1 Cs d 2 - 148 -0.723582 1 Cs d -2 157 -0.721787 1 Cs d 2 - 159 0.626074 1 Cs d -1 145 0.613191 1 Cs d 0 + 151 2.026603 1 Cs d 1 148 1.516286 1 Cs d -2 + 146 -1.325707 1 Cs d 1 156 -1.298292 1 Cs d 1 + 149 1.144195 1 Cs d -1 143 -0.991882 1 Cs d -2 + 153 -0.971371 1 Cs d -2 144 -0.748478 1 Cs d -1 + 154 -0.733000 1 Cs d -1 161 0.554778 1 Cs d 1 - Vector 118 Occ=0.000000D+00 E= 5.557028D+00 - MO Center= -7.4D-12, -5.6D-11, -4.5D-11, r^2= 9.2D-01 + Vector 118 Occ=0.000000D+00 E= 5.557027D+00 + MO Center= -8.4D-12, 1.8D-11, -2.6D-12, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 1.744865 1 Cs d 1 148 1.618163 1 Cs d -2 - 149 1.241863 1 Cs d -1 146 -1.141408 1 Cs d 1 - 156 -1.117804 1 Cs d 1 143 -1.058526 1 Cs d -2 - 153 -1.036636 1 Cs d -2 152 -0.931533 1 Cs d 2 - 144 -0.812368 1 Cs d -1 154 -0.795568 1 Cs d -1 + 151 1.863690 1 Cs d 1 150 1.351629 1 Cs d 0 + 146 -1.219138 1 Cs d 1 156 -1.193926 1 Cs d 1 + 148 -1.017666 1 Cs d -2 152 -1.006501 1 Cs d 2 + 149 -0.925809 1 Cs d -1 145 -0.884171 1 Cs d 0 + 155 -0.865887 1 Cs d 0 143 0.665709 1 Cs d -2 - Vector 119 Occ=0.000000D+00 E= 5.557028D+00 - MO Center= -1.3D-12, -6.0D-11, -6.3D-11, r^2= 9.2D-01 + Vector 119 Occ=0.000000D+00 E= 5.557027D+00 + MO Center= -1.8D-11, 2.5D-11, 5.3D-13, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 1.766916 1 Cs d 2 151 1.591449 1 Cs d 1 - 150 -1.203358 1 Cs d 0 147 -1.155833 1 Cs d 2 - 157 -1.131930 1 Cs d 2 146 -1.041050 1 Cs d 1 - 149 -1.035626 1 Cs d -1 156 -1.019521 1 Cs d 1 - 145 0.787180 1 Cs d 0 155 0.770901 1 Cs d 0 + 148 1.956560 1 Cs d -2 152 -1.423922 1 Cs d 2 + 150 1.344613 1 Cs d 0 143 -1.279888 1 Cs d -2 + 153 -1.253421 1 Cs d -2 147 0.931462 1 Cs d 2 + 157 0.912200 1 Cs d 2 145 -0.879582 1 Cs d 0 + 155 -0.861393 1 Cs d 0 151 -0.728721 1 Cs d 1 - Vector 120 Occ=0.000000D+00 E= 6.275632D+00 - MO Center= 1.2D-12, 9.6D-11, 8.1D-11, r^2= 1.3D+00 + Vector 120 Occ=0.000000D+00 E= 6.275631D+00 + MO Center= 3.5D-11, -6.6D-11, -6.5D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 11.031537 1 Cs s 23 -9.793997 1 Cs s @@ -4000,87 +4002,87 @@ task dft 21 -0.793562 1 Cs s 20 0.729296 1 Cs s Vector 121 Occ=0.000000D+00 E= 7.169483D+00 - MO Center= -6.1D-11, -4.5D-11, -5.9D-11, r^2= 9.5D-01 + MO Center= -3.7D-13, 7.6D-13, 2.2D-14, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 3.535075 1 Cs px 79 3.340201 1 Cs pz - 74 -3.003512 1 Cs px 76 -2.837941 1 Cs pz - 78 2.463182 1 Cs py 80 -2.382868 1 Cs px - 82 -2.251510 1 Cs pz 75 -2.092798 1 Cs py - 81 -1.660343 1 Cs py 83 1.374306 1 Cs px + 77 4.055880 1 Cs px 74 -3.446004 1 Cs px + 79 -2.754637 1 Cs pz 80 -2.733924 1 Cs px + 78 2.383858 1 Cs py 76 2.340427 1 Cs pz + 75 -2.025401 1 Cs py 82 1.856802 1 Cs pz + 81 -1.606873 1 Cs py 83 1.576776 1 Cs px Vector 122 Occ=0.000000D+00 E= 7.169483D+00 - MO Center= -3.3D-13, -2.6D-12, -7.9D-13, r^2= 9.5D-01 + MO Center= -5.1D-11, 7.2D-11, -1.3D-11, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 3.996771 1 Cs pz 78 -3.442046 1 Cs py - 76 -3.395783 1 Cs pz 75 2.924471 1 Cs py - 82 -2.694080 1 Cs pz 81 2.320160 1 Cs py - 85 1.553796 1 Cs pz 77 -1.378084 1 Cs px - 84 -1.338140 1 Cs py 74 1.170864 1 Cs px + 78 4.383782 1 Cs py 75 -3.724600 1 Cs py + 77 -3.134906 1 Cs px 81 -2.954950 1 Cs py + 74 2.663516 1 Cs px 80 2.113128 1 Cs px + 84 1.704252 1 Cs py 72 1.258192 1 Cs py + 83 -1.218735 1 Cs px 87 -0.929662 1 Cs py Vector 123 Occ=0.000000D+00 E= 7.169483D+00 - MO Center= 6.0D-11, -5.5D-11, -2.6D-11, r^2= 9.5D-01 + MO Center= 7.7D-12, 1.0D-11, 2.0D-11, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 3.914728 1 Cs px 78 -3.435989 1 Cs py - 74 -3.326077 1 Cs px 75 2.919325 1 Cs py - 80 -2.638778 1 Cs px 81 2.316077 1 Cs py - 79 -1.609302 1 Cs pz 83 1.521901 1 Cs px - 76 1.367314 1 Cs pz 84 -1.335785 1 Cs py + 79 4.632187 1 Cs pz 76 -3.935653 1 Cs pz + 82 -3.122391 1 Cs pz 78 2.195598 1 Cs py + 75 -1.865449 1 Cs py 77 1.855578 1 Cs px + 85 1.800822 1 Cs pz 74 -1.576557 1 Cs px + 81 -1.479974 1 Cs py 73 1.329487 1 Cs pz Vector 124 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -6.2D-13, -3.2D-12, -3.4D-12, r^2= 3.4D-01 + MO Center= -9.7D-13, 2.0D-12, -8.9D-14, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 2.216350 1 Cs d 1 141 -1.883707 1 Cs d 1 - 145 -1.877448 1 Cs d 0 144 -1.843227 1 Cs d -1 - 140 1.595670 1 Cs d 0 139 1.566585 1 Cs d -1 - 143 1.443728 1 Cs d -2 151 -1.382002 1 Cs d 1 - 138 -1.227044 1 Cs d -2 150 1.170680 1 Cs d 0 + 145 2.727106 1 Cs d 0 140 -2.317806 1 Cs d 0 + 144 2.104030 1 Cs d -1 139 -1.788245 1 Cs d -1 + 150 -1.700483 1 Cs d 0 146 1.322264 1 Cs d 1 + 149 -1.311965 1 Cs d -1 141 -1.123811 1 Cs d 1 + 151 -0.824496 1 Cs d 1 155 0.706188 1 Cs d 0 Vector 125 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= -1.0D-12, -4.1D-12, -3.0D-12, r^2= 3.4D-01 + MO Center= -1.0D-12, 1.3D-12, -2.8D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 2.685847 1 Cs d -2 144 2.331728 1 Cs d -1 - 138 -2.282739 1 Cs d -2 139 -1.981769 1 Cs d -1 - 148 -1.674756 1 Cs d -2 149 -1.453946 1 Cs d -1 - 145 -1.083076 1 Cs d 0 140 0.920522 1 Cs d 0 - 153 0.695503 1 Cs d -2 150 0.675351 1 Cs d 0 + 146 3.048920 1 Cs d 1 141 -2.591320 1 Cs d 1 + 145 -1.908222 1 Cs d 0 151 -1.901149 1 Cs d 1 + 140 1.621825 1 Cs d 0 150 1.189869 1 Cs d 0 + 147 1.107495 1 Cs d 2 142 -0.941276 1 Cs d 2 + 156 0.789522 1 Cs d 1 136 0.757463 1 Cs d 1 Vector 126 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= 4.8D-13, -3.0D-12, -2.1D-12, r^2= 3.4D-01 + MO Center= -5.1D-13, 1.9D-12, -3.7D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 2.842510 1 Cs d 2 142 -2.415889 1 Cs d 2 - 152 -1.772442 1 Cs d 2 143 -1.481556 1 Cs d -2 - 145 -1.438312 1 Cs d 0 144 1.402635 1 Cs d -1 - 138 1.259195 1 Cs d -2 140 1.222442 1 Cs d 0 - 139 -1.192119 1 Cs d -1 148 0.923822 1 Cs d -2 + 144 3.104268 1 Cs d -1 139 -2.638361 1 Cs d -1 + 149 -1.935661 1 Cs d -1 145 -1.718173 1 Cs d 0 + 140 1.460299 1 Cs d 0 146 -1.218095 1 Cs d 1 + 150 1.071364 1 Cs d 0 141 1.035276 1 Cs d 1 + 154 0.803854 1 Cs d -1 134 0.771213 1 Cs d -1 Vector 127 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= 8.1D-13, -3.1D-12, -3.7D-12, r^2= 3.4D-01 + MO Center= -9.1D-13, 2.2D-12, -1.9D-13, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 2.845134 1 Cs d 1 141 -2.418120 1 Cs d 1 - 145 1.916638 1 Cs d 0 151 -1.774079 1 Cs d 1 - 140 -1.628977 1 Cs d 0 144 1.589211 1 Cs d -1 - 139 -1.350693 1 Cs d -1 150 -1.195116 1 Cs d 0 - 149 -0.990950 1 Cs d -1 156 0.736751 1 Cs d 1 + 147 2.793985 1 Cs d 2 143 -2.444560 1 Cs d -2 + 142 -2.374647 1 Cs d 2 138 2.077666 1 Cs d -2 + 152 -1.742185 1 Cs d 2 148 1.524302 1 Cs d -2 + 157 0.723506 1 Cs d 2 137 0.694128 1 Cs d 2 + 153 -0.633022 1 Cs d -2 133 -0.607318 1 Cs d -2 Vector 128 Occ=0.000000D+00 E= 1.722509D+01 - MO Center= 3.5D-13, -4.6D-12, -3.1D-12, r^2= 3.4D-01 + MO Center= -1.0D-12, 2.0D-12, 6.7D-14, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 2.396807 1 Cs d 2 142 -2.037080 1 Cs d 2 - 145 1.969993 1 Cs d 0 140 -1.674325 1 Cs d 0 - 143 1.678967 1 Cs d -2 152 -1.494525 1 Cs d 2 - 138 -1.426978 1 Cs d -2 150 -1.228386 1 Cs d 0 - 148 -1.046917 1 Cs d -2 144 -0.996774 1 Cs d -1 + 143 2.753647 1 Cs d -2 138 -2.340364 1 Cs d -2 + 147 2.227050 1 Cs d 2 142 -1.892801 1 Cs d 2 + 148 -1.717032 1 Cs d -2 152 -1.388673 1 Cs d 2 + 146 -1.277280 1 Cs d 1 141 1.085579 1 Cs d 1 + 151 0.796446 1 Cs d 1 153 0.713060 1 Cs d -2 Vector 129 Occ=0.000000D+00 E= 2.409038D+01 - MO Center= 3.4D-12, 3.3D-10, 2.8D-10, r^2= 3.9D-01 + MO Center= 4.6D-11, -7.0D-11, -2.0D-11, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 16.216039 1 Cs s 23 -14.489799 1 Cs s @@ -4090,117 +4092,117 @@ task dft 19 -0.739553 1 Cs s 28 0.741913 1 Cs s Vector 130 Occ=0.000000D+00 E= 2.451735D+01 - MO Center= -9.3D-11, -2.3D-10, -3.3D-10, r^2= 3.1D-01 + MO Center= -2.4D-13, -1.3D-12, 6.9D-12, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 6.319784 1 Cs pz 76 -6.043860 1 Cs pz - 72 4.370165 1 Cs py 75 -4.179362 1 Cs py - 79 3.570394 1 Cs pz 70 -3.444435 1 Cs pz - 78 2.468947 1 Cs py 69 -2.381846 1 Cs py - 71 1.805293 1 Cs px 74 -1.726473 1 Cs px + 73 7.738083 1 Cs pz 76 -7.400236 1 Cs pz + 79 4.371670 1 Cs pz 70 -4.217442 1 Cs pz + 82 -1.948497 1 Cs pz 72 -1.536136 1 Cs py + 75 1.469068 1 Cs py 85 0.994278 1 Cs pz + 67 0.895653 1 Cs pz 78 -0.867848 1 Cs py Vector 131 Occ=0.000000D+00 E= 2.451735D+01 - MO Center= 8.9D-11, -1.1D-10, 4.7D-11, r^2= 3.1D-01 + MO Center= -5.0D-11, 2.2D-12, -1.2D-12, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 5.705434 1 Cs py 75 -5.456333 1 Cs py - 71 -4.809669 1 Cs px 74 4.599677 1 Cs px - 78 3.223314 1 Cs py 69 -3.109599 1 Cs py - 77 -2.717247 1 Cs px 68 2.621386 1 Cs px - 73 -2.571421 1 Cs pz 76 2.459152 1 Cs pz + 71 7.883543 1 Cs px 74 -7.539345 1 Cs px + 77 4.453848 1 Cs px 68 -4.296721 1 Cs px + 80 -1.985125 1 Cs px 83 1.012968 1 Cs px + 65 0.912490 1 Cs px 86 -0.547500 1 Cs px + 62 -0.471513 1 Cs px 59 0.368430 1 Cs px Vector 132 Occ=0.000000D+00 E= 2.451735D+01 - MO Center= 8.7D-13, 1.4D-13, -8.6D-13, r^2= 3.1D-01 + MO Center= 2.7D-12, 7.1D-11, 1.4D-11, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 5.992086 1 Cs px 74 -5.730470 1 Cs px - 73 -3.968024 1 Cs pz 76 3.794779 1 Cs pz - 77 3.385260 1 Cs px 68 -3.265832 1 Cs px - 72 3.262940 1 Cs py 75 -3.120479 1 Cs py - 79 -2.241756 1 Cs pz 70 2.162669 1 Cs pz + 72 7.734561 1 Cs py 75 -7.396868 1 Cs py + 78 4.369680 1 Cs py 69 -4.215523 1 Cs py + 81 -1.947610 1 Cs py 73 1.544752 1 Cs pz + 76 -1.477308 1 Cs pz 84 0.993825 1 Cs py + 66 0.895246 1 Cs py 79 0.872716 1 Cs pz Vector 133 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= 3.7D-14, -3.4D-13, -1.9D-13, r^2= 1.3D-01 + MO Center= -1.2D-13, 2.1D-13, -5.0D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 -3.240081 1 Cs d -2 133 3.179797 1 Cs d -2 - 142 -2.293478 1 Cs d 2 137 2.250806 1 Cs d 2 - 143 2.072236 1 Cs d -2 147 1.466823 1 Cs d 2 - 141 -1.391776 1 Cs d 1 128 -1.381267 1 Cs d -2 - 136 1.365881 1 Cs d 1 132 -0.977724 1 Cs d 2 + 138 -2.883512 1 Cs d -2 133 2.829862 1 Cs d -2 + 139 -1.909270 1 Cs d -1 134 1.873747 1 Cs d -1 + 141 -1.865111 1 Cs d 1 143 1.844187 1 Cs d -2 + 136 1.830410 1 Cs d 1 142 -1.388663 1 Cs d 2 + 137 1.362826 1 Cs d 2 128 -1.229259 1 Cs d -2 Vector 134 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -7.0D-14, -3.3D-13, -3.5D-13, r^2= 1.3D-01 + MO Center= -9.7D-14, 1.7D-13, 2.4D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 -2.979892 1 Cs d 0 135 2.924449 1 Cs d 0 - 141 2.086773 1 Cs d 1 136 -2.047947 1 Cs d 1 - 139 -2.033273 1 Cs d -1 134 1.995443 1 Cs d -1 - 145 1.905828 1 Cs d 0 146 -1.334623 1 Cs d 1 - 144 1.300406 1 Cs d -1 130 -1.270346 1 Cs d 0 + 142 -3.474978 1 Cs d 2 137 3.410324 1 Cs d 2 + 147 2.222467 1 Cs d 2 139 1.703539 1 Cs d -1 + 134 -1.671844 1 Cs d -1 132 -1.481405 1 Cs d 2 + 140 1.156218 1 Cs d 0 135 -1.134706 1 Cs d 0 + 144 -1.089520 1 Cs d -1 141 -1.060028 1 Cs d 1 Vector 135 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= -1.1D-15, -3.9D-13, -3.4D-13, r^2= 1.3D-01 + MO Center= -6.5D-14, 1.5D-13, -4.9D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 -3.563104 1 Cs d -1 134 3.496810 1 Cs d -1 - 144 2.278829 1 Cs d -1 142 1.587767 1 Cs d 2 - 137 -1.558226 1 Cs d 2 129 -1.518973 1 Cs d -1 - 141 -1.300349 1 Cs d 1 136 1.276155 1 Cs d 1 - 149 -1.080299 1 Cs d -1 140 1.026934 1 Cs d 0 + 141 -3.276716 1 Cs d 1 136 3.215750 1 Cs d 1 + 146 2.095666 1 Cs d 1 142 1.951081 1 Cs d 2 + 137 -1.914780 1 Cs d 2 139 1.898912 1 Cs d -1 + 134 -1.863582 1 Cs d -1 131 -1.396884 1 Cs d 1 + 147 -1.247839 1 Cs d 2 144 -1.214474 1 Cs d -1 Vector 136 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= 1.6D-14, -3.7D-13, -3.4D-13, r^2= 1.3D-01 + MO Center= -4.9D-14, 1.6D-13, 1.8D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 141 -3.020011 1 Cs d 1 136 2.963821 1 Cs d 1 - 138 2.413986 1 Cs d -2 133 -2.369072 1 Cs d -2 - 146 1.931487 1 Cs d 1 143 -1.543896 1 Cs d -2 - 140 -1.355986 1 Cs d 0 135 1.330757 1 Cs d 0 - 131 -1.287449 1 Cs d 1 142 -1.176917 1 Cs d 2 + 138 -2.761669 1 Cs d -2 133 2.710287 1 Cs d -2 + 140 2.631097 1 Cs d 0 135 -2.582144 1 Cs d 0 + 143 1.766261 1 Cs d -2 145 -1.682752 1 Cs d 0 + 139 1.340678 1 Cs d -1 134 -1.315733 1 Cs d -1 + 141 1.279944 1 Cs d 1 136 -1.256130 1 Cs d 1 Vector 137 Occ=0.000000D+00 E= 4.834765D+01 - MO Center= 1.3D-14, -2.4D-13, -2.3D-13, r^2= 1.3D-01 + MO Center= -9.8D-14, 1.9D-13, -2.7D-14, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 142 -2.896609 1 Cs d 2 137 2.842716 1 Cs d 2 - 140 2.448192 1 Cs d 0 135 -2.402642 1 Cs d 0 - 147 1.852564 1 Cs d 2 145 -1.565773 1 Cs d 0 - 132 -1.234842 1 Cs d 2 138 1.203669 1 Cs d -2 - 133 -1.181274 1 Cs d -2 139 -1.127043 1 Cs d -1 + 140 -3.013758 1 Cs d 0 135 2.957685 1 Cs d 0 + 139 2.497932 1 Cs d -1 134 -2.451457 1 Cs d -1 + 145 1.927488 1 Cs d 0 144 -1.597585 1 Cs d -1 + 130 -1.284784 1 Cs d 0 138 -1.216729 1 Cs d -2 + 133 1.194091 1 Cs d -2 141 1.101311 1 Cs d 1 Vector 138 Occ=0.000000D+00 E= 7.404160D+01 - MO Center= 2.5D-13, 3.8D-14, 7.4D-14, r^2= 1.1D-01 + MO Center= -1.1D-12, -1.7D-12, -2.0D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 8.403531 1 Cs px 71 -7.261629 1 Cs px - 65 -5.649063 1 Cs px 74 4.384667 1 Cs px - 70 4.023021 1 Cs pz 73 -3.476358 1 Cs pz - 69 3.380053 1 Cs py 72 -2.920759 1 Cs py - 67 -2.704375 1 Cs pz 66 -2.272156 1 Cs py + 69 8.380127 1 Cs py 72 -7.241404 1 Cs py + 66 -5.633330 1 Cs py 68 5.204001 1 Cs px + 71 -4.496862 1 Cs px 75 4.372455 1 Cs py + 65 -3.498259 1 Cs px 74 2.715265 1 Cs px + 78 -2.076657 1 Cs py 63 1.710501 1 Cs py Vector 139 Occ=0.000000D+00 E= 7.404160D+01 - MO Center= -5.3D-14, 5.3D-14, -3.0D-14, r^2= 1.1D-01 + MO Center= 1.5D-12, -7.1D-13, -1.5D-12, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 8.937305 1 Cs py 72 -7.722872 1 Cs py - 66 -6.007879 1 Cs py 75 4.663172 1 Cs py - 68 -4.133582 1 Cs px 71 3.571896 1 Cs px - 65 2.778697 1 Cs px 78 -2.214730 1 Cs py - 74 -2.156758 1 Cs px 63 1.824229 1 Cs py + 70 -6.846356 1 Cs pz 68 6.412940 1 Cs px + 73 5.916048 1 Cs pz 71 -5.541526 1 Cs px + 67 4.602291 1 Cs pz 65 -4.310938 1 Cs px + 76 -3.572188 1 Cs pz 74 3.346047 1 Cs px + 69 -3.198500 1 Cs py 72 2.763876 1 Cs py Vector 140 Occ=0.000000D+00 E= 7.404160D+01 - MO Center= -1.4D-13, -1.8D-13, 3.6D-13, r^2= 1.1D-01 + MO Center= 5.1D-13, -3.8D-13, 6.6D-13, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 8.987615 1 Cs pz 73 -7.766345 1 Cs pz - 67 -6.041699 1 Cs pz 76 4.689422 1 Cs pz - 68 -3.243910 1 Cs px 71 2.803116 1 Cs px - 69 -2.632226 1 Cs py 72 2.274550 1 Cs py - 79 -2.227198 1 Cs pz 65 2.180637 1 Cs px + 70 7.101799 1 Cs pz 73 -6.136781 1 Cs pz + 68 5.479176 1 Cs px 67 -4.774006 1 Cs pz + 71 -4.734646 1 Cs px 69 -4.215670 1 Cs py + 76 3.705469 1 Cs pz 65 -3.683239 1 Cs px + 72 3.642829 1 Cs py 74 2.858841 1 Cs px Vector 141 Occ=0.000000D+00 E= 8.362034D+01 - MO Center= -1.9D-14, -1.4D-12, -1.6D-12, r^2= 1.2D-01 + MO Center= -1.2D-12, 3.2D-12, 1.2D-12, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 19.002414 1 Cs s 20 -15.744601 1 Cs s @@ -4210,87 +4212,87 @@ task dft 26 -1.106353 1 Cs s 27 0.643946 1 Cs s Vector 142 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= 3.4D-16, -3.8D-14, -3.5D-14, r^2= 5.3D-02 + MO Center= -1.1D-14, 1.9D-14, -6.4D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 2.690243 1 Cs d -1 130 2.620888 1 Cs d 0 - 134 -2.560964 1 Cs d -1 135 -2.494941 1 Cs d 0 - 128 -1.875910 1 Cs d -2 133 1.785763 1 Cs d -2 - 139 1.686285 1 Cs d -1 140 1.642811 1 Cs d 0 - 132 1.620470 1 Cs d 2 137 -1.542598 1 Cs d 2 + 132 2.957957 1 Cs d 2 137 -2.815813 1 Cs d 2 + 128 -2.190366 1 Cs d -2 133 2.085109 1 Cs d -2 + 131 -2.029066 1 Cs d 1 136 1.931559 1 Cs d 1 + 142 1.854092 1 Cs d 2 127 -1.586358 1 Cs d 2 + 129 1.414224 1 Cs d -1 138 -1.372954 1 Cs d -2 Vector 143 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= 1.9D-15, -2.7D-14, -3.6D-14, r^2= 5.3D-02 + MO Center= -1.1D-14, 2.1D-14, -2.3D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 131 4.022864 1 Cs d 1 136 -3.829546 1 Cs d 1 - 141 2.521591 1 Cs d 1 126 -2.157469 1 Cs d 1 - 130 -1.372957 1 Cs d 0 132 1.351774 1 Cs d 2 - 146 -1.343897 1 Cs d 1 135 1.306980 1 Cs d 0 - 137 -1.286814 1 Cs d 2 140 -0.860590 1 Cs d 0 + 128 3.083878 1 Cs d -2 133 -2.935683 1 Cs d -2 + 129 2.451336 1 Cs d -1 134 -2.333537 1 Cs d -1 + 138 1.933021 1 Cs d -2 123 -1.653889 1 Cs d -2 + 130 1.626001 1 Cs d 0 135 -1.547863 1 Cs d 0 + 139 1.536534 1 Cs d -1 124 -1.314656 1 Cs d -1 Vector 144 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= 1.2D-15, -2.5D-14, -3.2D-14, r^2= 5.3D-02 + MO Center= -8.0D-15, 2.0D-14, 1.5D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 3.002285 1 Cs d 0 135 -2.858010 1 Cs d 0 - 132 -2.258410 1 Cs d 2 137 2.149883 1 Cs d 2 - 140 1.881877 1 Cs d 0 131 1.850061 1 Cs d 1 - 136 -1.761157 1 Cs d 1 125 -1.610131 1 Cs d 0 - 128 1.596071 1 Cs d -2 133 -1.519372 1 Cs d -2 + 132 3.326358 1 Cs d 2 137 -3.166511 1 Cs d 2 + 131 2.184972 1 Cs d 1 136 -2.079973 1 Cs d 1 + 142 2.085011 1 Cs d 2 127 -1.783932 1 Cs d 2 + 129 -1.597252 1 Cs d -1 134 1.520496 1 Cs d -1 + 141 1.369573 1 Cs d 1 128 1.333351 1 Cs d -2 Vector 145 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -1.8D-15, -4.0D-14, -2.5D-14, r^2= 5.3D-02 + MO Center= -1.2D-14, 1.9D-14, 1.1D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 3.498183 1 Cs d -2 133 -3.330079 1 Cs d -2 - 132 2.662926 1 Cs d 2 137 -2.534959 1 Cs d 2 - 138 2.192714 1 Cs d -2 123 -1.876082 1 Cs d -2 - 142 1.669162 1 Cs d 2 127 -1.428132 1 Cs d 2 - 143 -1.168619 1 Cs d -2 147 -0.889589 1 Cs d 2 + 131 3.077806 1 Cs d 1 129 2.942287 1 Cs d -1 + 136 -2.929902 1 Cs d 1 134 -2.800896 1 Cs d -1 + 141 1.929215 1 Cs d 1 139 1.844269 1 Cs d -1 + 126 -1.650633 1 Cs d 1 124 -1.577954 1 Cs d -1 + 128 -1.329156 1 Cs d -2 133 1.265284 1 Cs d -2 Vector 146 Occ=0.000000D+00 E= 1.270862D+02 - MO Center= -4.9D-15, -4.2D-14, -3.7D-14, r^2= 5.3D-02 + MO Center= -5.1D-15, 1.6D-14, -5.0D-15, r^2= 5.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 129 3.526685 1 Cs d -1 134 -3.357211 1 Cs d -1 - 139 2.210579 1 Cs d -1 124 -1.891368 1 Cs d -1 - 132 -1.899951 1 Cs d 2 137 1.808649 1 Cs d 2 - 130 -1.453781 1 Cs d 0 128 1.396669 1 Cs d -2 - 135 1.383920 1 Cs d 0 133 -1.329553 1 Cs d -2 + 130 4.073326 1 Cs d 0 135 -3.877583 1 Cs d 0 + 140 2.553221 1 Cs d 0 125 -2.184532 1 Cs d 0 + 128 -1.549880 1 Cs d -2 133 1.475401 1 Cs d -2 + 145 -1.360754 1 Cs d 0 129 -1.018469 1 Cs d -1 + 134 0.969527 1 Cs d -1 138 -0.971488 1 Cs d -2 Vector 147 Occ=0.000000D+00 E= 2.059261D+02 - MO Center= -8.5D-14, -1.5D-14, -1.4D-13, r^2= 4.1D-02 + MO Center= 2.1D-14, -1.3D-14, -1.3D-14, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 8.144705 1 Cs pz 70 -6.956589 1 Cs pz - 64 -6.476265 1 Cs pz 65 5.294245 1 Cs px - 68 -4.521942 1 Cs px 73 4.485571 1 Cs pz - 62 -4.209720 1 Cs px 71 2.915723 1 Cs px - 61 2.666081 1 Cs pz 76 -2.384926 1 Cs pz + 65 6.987511 1 Cs px 68 -5.968201 1 Cs px + 62 -5.556121 1 Cs px 66 -4.998840 1 Cs py + 67 -4.543388 1 Cs pz 69 4.269629 1 Cs py + 63 3.974829 1 Cs py 70 3.880616 1 Cs pz + 71 3.848263 1 Cs px 64 3.612676 1 Cs pz Vector 148 Occ=0.000000D+00 E= 2.059261D+02 - MO Center= 5.4D-14, -2.0D-15, -4.1D-14, r^2= 4.1D-02 + MO Center= 5.9D-16, 2.2D-15, -6.6D-16, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 8.061249 1 Cs px 68 -6.885306 1 Cs px - 62 -6.409905 1 Cs px 67 -5.285803 1 Cs pz - 70 4.514731 1 Cs pz 71 4.439608 1 Cs px - 64 4.203008 1 Cs pz 73 -2.911074 1 Cs pz - 59 2.638762 1 Cs px 74 -2.360488 1 Cs px + 67 8.252464 1 Cs pz 70 -7.048628 1 Cs pz + 64 -6.561949 1 Cs pz 66 -4.737757 1 Cs py + 73 4.544917 1 Cs pz 69 4.046632 1 Cs py + 63 3.767229 1 Cs py 61 2.701354 1 Cs pz + 72 -2.609246 1 Cs py 76 -2.416480 1 Cs pz Vector 149 Occ=0.000000D+00 E= 2.059261D+02 - MO Center= 3.1D-14, -2.6D-13, -1.6D-14, r^2= 4.1D-02 + MO Center= -2.1D-15, -1.3D-15, -8.8D-16, r^2= 4.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 9.634969 1 Cs py 69 -8.229459 1 Cs py - 63 -7.661249 1 Cs py 72 5.306310 1 Cs py - 60 3.153902 1 Cs py 75 -2.821304 1 Cs py - 78 1.298758 1 Cs py 65 -1.201378 1 Cs px - 68 1.026125 1 Cs px 62 0.955276 1 Cs px + 66 6.857211 1 Cs py 65 6.459427 1 Cs px + 69 -5.856908 1 Cs py 68 -5.517151 1 Cs px + 63 -5.452513 1 Cs py 62 -5.136215 1 Cs px + 72 3.776503 1 Cs py 71 3.557429 1 Cs px + 67 2.389674 1 Cs pz 60 2.244633 1 Cs py Vector 150 Occ=0.000000D+00 E= 2.678349D+02 - MO Center= 2.8D-15, 2.2D-13, 1.7D-13, r^2= 3.9D-02 + MO Center= -7.8D-14, 7.1D-14, 4.4D-14, r^2= 3.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -17.605365 1 Cs s 19 16.751862 1 Cs s @@ -4300,137 +4302,137 @@ task dft 25 1.100044 1 Cs s 16 -0.600706 1 Cs s Vector 151 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -1.1D-15, -4.6D-15, -5.1D-15, r^2= 2.1D-02 + MO Center= -2.0D-15, 2.4D-15, -7.7D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 3.517120 1 Cs d 1 131 -3.193829 1 Cs d 1 - 121 -2.187928 1 Cs d 1 136 2.194566 1 Cs d 1 - 123 -1.905230 1 Cs d -2 128 1.730102 1 Cs d -2 - 127 -1.541737 1 Cs d 2 132 1.400021 1 Cs d 2 - 141 -1.280856 1 Cs d 1 118 1.185204 1 Cs d -2 + 127 3.426923 1 Cs d 2 132 -3.111923 1 Cs d 2 + 126 -2.495547 1 Cs d 1 131 2.266159 1 Cs d 1 + 122 -2.131819 1 Cs d 2 137 2.138287 1 Cs d 2 + 121 1.552429 1 Cs d 1 136 -1.557139 1 Cs d 1 + 142 -1.248008 1 Cs d 2 141 0.908822 1 Cs d 1 Vector 152 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -6.2D-16, -3.3D-15, -3.2D-15, r^2= 2.1D-02 + MO Center= -2.0D-15, 2.2D-15, 3.0D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 3.598053 1 Cs d -2 128 -3.267323 1 Cs d -2 - 118 -2.238275 1 Cs d -2 133 2.245066 1 Cs d -2 - 126 1.857866 1 Cs d 1 131 -1.687092 1 Cs d 1 - 138 -1.310330 1 Cs d -2 124 1.283570 1 Cs d -1 - 129 -1.165586 1 Cs d -1 121 -1.155740 1 Cs d 1 + 126 2.957915 1 Cs d 1 131 -2.686026 1 Cs d 1 + 127 2.345141 1 Cs d 2 132 -2.129577 1 Cs d 2 + 121 -1.840058 1 Cs d 1 136 1.845641 1 Cs d 1 + 123 -1.728626 1 Cs d -2 128 1.569732 1 Cs d -2 + 122 -1.458864 1 Cs d 2 137 1.463290 1 Cs d 2 Vector 153 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= 6.7D-16, -3.8D-15, -5.2D-15, r^2= 2.1D-02 + MO Center= -6.4D-16, 2.7D-15, -2.4D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 3.908959 1 Cs d -1 129 -3.549651 1 Cs d -1 - 119 -2.431684 1 Cs d -1 134 2.439061 1 Cs d -1 - 139 -1.423555 1 Cs d -1 125 -1.404346 1 Cs d 0 - 130 1.275260 1 Cs d 0 123 -1.057618 1 Cs d -2 - 128 0.960402 1 Cs d -2 120 0.873615 1 Cs d 0 + 124 4.217275 1 Cs d -1 129 -3.829626 1 Cs d -1 + 119 -2.623480 1 Cs d -1 134 2.631440 1 Cs d -1 + 139 -1.535836 1 Cs d -1 144 0.798756 1 Cs d -1 + 127 -0.622859 1 Cs d 2 132 0.565607 1 Cs d 2 + 125 0.448314 1 Cs d 0 130 -0.407106 1 Cs d 0 Vector 154 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= -2.7D-16, -4.2D-15, -6.5D-15, r^2= 2.1D-02 + MO Center= -8.3D-16, 2.0D-15, -8.1D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 4.035386 1 Cs d 0 130 -3.664456 1 Cs d 0 - 120 -2.510331 1 Cs d 0 135 2.517947 1 Cs d 0 - 140 -1.469596 1 Cs d 0 124 1.208446 1 Cs d -1 - 129 -1.097367 1 Cs d -1 123 -0.823488 1 Cs d -2 - 145 0.764306 1 Cs d 0 119 -0.751750 1 Cs d -1 + 123 3.145078 1 Cs d -2 128 -2.855985 1 Cs d -2 + 125 -2.746685 1 Cs d 0 130 2.494212 1 Cs d 0 + 118 -1.956489 1 Cs d -2 133 1.962425 1 Cs d -2 + 120 1.708656 1 Cs d 0 135 -1.713840 1 Cs d 0 + 138 -1.145367 1 Cs d -2 140 1.000281 1 Cs d 0 Vector 155 Occ=0.000000D+00 E= 3.201302D+02 - MO Center= 8.1D-16, -4.3D-15, -3.1D-15, r^2= 2.1D-02 + MO Center= -1.8D-15, 3.1D-15, -4.6D-16, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.982648 1 Cs d 2 132 -3.616566 1 Cs d 2 - 122 -2.477524 1 Cs d 2 137 2.485041 1 Cs d 2 - 126 1.581378 1 Cs d 1 142 -1.450391 1 Cs d 2 - 131 -1.436019 1 Cs d 1 121 -0.983743 1 Cs d 1 - 136 0.986728 1 Cs d 1 147 0.754318 1 Cs d 2 + 125 3.145036 1 Cs d 0 130 -2.855946 1 Cs d 0 + 123 2.288502 1 Cs d -2 128 -2.078145 1 Cs d -2 + 120 -1.956462 1 Cs d 0 135 1.962398 1 Cs d 0 + 126 1.580966 1 Cs d 1 131 -1.435645 1 Cs d 1 + 118 -1.423630 1 Cs d -2 133 1.427950 1 Cs d -2 Vector 156 Occ=0.000000D+00 E= 5.384165D+02 - MO Center= -1.1D-14, -1.8D-15, -1.1D-14, r^2= 1.6D-02 + MO Center= 1.3D-15, 8.4D-16, 6.2D-16, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 6.255306 1 Cs pz 62 5.931536 1 Cs px - 61 -5.590922 1 Cs pz 59 -5.301540 1 Cs px - 67 -5.105875 1 Cs pz 65 -4.841599 1 Cs px - 70 3.587417 1 Cs pz 68 3.401735 1 Cs px - 58 2.658452 1 Cs pz 56 2.520852 1 Cs px + 62 6.129650 1 Cs px 59 -5.478612 1 Cs px + 65 -5.003308 1 Cs px 63 4.765898 1 Cs py + 60 -4.259706 1 Cs py 66 -3.890150 1 Cs py + 64 3.786324 1 Cs pz 68 3.515353 1 Cs px + 61 -3.384173 1 Cs pz 67 -3.090575 1 Cs pz Vector 157 Occ=0.000000D+00 E= 5.384165D+02 - MO Center= -4.1D-15, -1.9D-14, 4.7D-15, r^2= 1.6D-02 + MO Center= -4.2D-15, 2.0D-15, 5.2D-15, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 8.141854 1 Cs py 60 -7.277098 1 Cs py - 66 -6.645764 1 Cs py 69 4.669352 1 Cs py - 57 3.460219 1 Cs py 72 -2.812733 1 Cs py - 64 -2.334938 1 Cs pz 61 2.086942 1 Cs pz - 67 1.905886 1 Cs pz 62 1.697324 1 Cs px + 64 6.213460 1 Cs pz 61 -5.553521 1 Cs pz + 62 -5.571715 1 Cs px 67 -5.071718 1 Cs pz + 59 4.979936 1 Cs px 65 4.547896 1 Cs px + 70 3.563419 1 Cs pz 68 -3.195378 1 Cs px + 58 2.640668 1 Cs pz 56 -2.367932 1 Cs px Vector 158 Occ=0.000000D+00 E= 5.384165D+02 - MO Center= 1.3D-14, -7.2D-15, -1.3D-14, r^2= 1.6D-02 + MO Center= -1.1D-15, 4.6D-15, -3.0D-15, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 6.046371 1 Cs px 64 -5.481044 1 Cs pz - 59 -5.404178 1 Cs px 65 -4.935332 1 Cs px - 61 4.898896 1 Cs pz 67 4.473886 1 Cs pz - 68 3.467593 1 Cs px 70 -3.143378 1 Cs pz - 63 -2.832346 1 Cs py 56 2.569656 1 Cs px + 63 6.851082 1 Cs py 60 -6.123420 1 Cs py + 66 -5.592175 1 Cs py 64 -4.656103 1 Cs pz + 61 4.161573 1 Cs pz 69 3.929095 1 Cs py + 67 3.800530 1 Cs pz 57 2.911651 1 Cs py + 70 -2.670275 1 Cs pz 62 -2.450718 1 Cs px Vector 159 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= 5.3D-16, -8.3D-16, -4.1D-16, r^2= 8.6D-03 + MO Center= -4.0D-16, 4.3D-16, 8.2D-18, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 2.489550 1 Cs d 0 125 -2.171197 1 Cs d 0 - 119 -2.088467 1 Cs d -1 124 1.821403 1 Cs d -1 - 118 1.737427 1 Cs d -2 115 -1.728549 1 Cs d 0 - 130 1.529809 1 Cs d 0 123 -1.515252 1 Cs d -2 - 114 1.450068 1 Cs d -1 129 -1.283346 1 Cs d -1 + 118 2.628649 1 Cs d -2 123 -2.292509 1 Cs d -2 + 122 2.064364 1 Cs d 2 113 -1.825129 1 Cs d -2 + 127 -1.800382 1 Cs d 2 121 1.752505 1 Cs d 1 + 128 1.615284 1 Cs d -2 126 -1.528402 1 Cs d 1 + 117 -1.433333 1 Cs d 2 132 1.268535 1 Cs d 2 Vector 160 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= 4.6D-16, -6.2D-16, -9.3D-16, r^2= 8.6D-03 + MO Center= -5.4D-16, 3.5D-16, -1.6D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 3.551729 1 Cs d 1 126 -3.097550 1 Cs d 1 - 116 -2.466043 1 Cs d 1 131 2.182510 1 Cs d 1 - 136 -1.385644 1 Cs d 1 119 0.804952 1 Cs d -1 - 141 0.800456 1 Cs d 1 122 0.766182 1 Cs d 2 - 120 0.760103 1 Cs d 0 124 -0.702018 1 Cs d -1 + 121 2.694203 1 Cs d 1 126 -2.349680 1 Cs d 1 + 122 -2.248726 1 Cs d 2 127 1.961169 1 Cs d 2 + 116 -1.870644 1 Cs d 1 131 1.655566 1 Cs d 1 + 117 1.561340 1 Cs d 2 132 -1.381824 1 Cs d 2 + 119 1.256384 1 Cs d -1 124 -1.095723 1 Cs d -1 Vector 161 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -1.2D-16, -1.4D-15, -4.0D-16, r^2= 8.6D-03 + MO Center= -2.9D-16, 4.1D-16, 1.5D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 118 2.708442 1 Cs d -2 123 -2.362098 1 Cs d -2 - 119 2.134308 1 Cs d -1 113 -1.880530 1 Cs d -2 - 124 -1.861382 1 Cs d -1 128 1.664316 1 Cs d -2 - 114 -1.481896 1 Cs d -1 122 1.386147 1 Cs d 2 - 129 1.311515 1 Cs d -1 127 -1.208893 1 Cs d 2 + 118 2.705674 1 Cs d -2 123 -2.359684 1 Cs d -2 + 122 -1.944228 1 Cs d 2 113 -1.878608 1 Cs d -2 + 121 -1.720468 1 Cs d 1 127 1.695608 1 Cs d 2 + 128 1.662615 1 Cs d -2 126 1.500463 1 Cs d 1 + 117 1.349920 1 Cs d 2 116 1.194559 1 Cs d 1 Vector 162 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= 1.6D-16, -1.4D-15, -1.1D-15, r^2= 8.6D-03 + MO Center= -1.0D-16, 4.8D-16, -2.3D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 122 2.959859 1 Cs d 2 127 -2.581366 1 Cs d 2 - 119 -2.151079 1 Cs d -1 117 -2.055095 1 Cs d 2 - 124 1.876009 1 Cs d -1 132 1.818810 1 Cs d 2 - 114 1.493541 1 Cs d -1 129 -1.321821 1 Cs d -1 - 137 -1.154736 1 Cs d 2 120 -0.982633 1 Cs d 0 + 119 3.518365 1 Cs d -1 124 -3.068452 1 Cs d -1 + 114 -2.442878 1 Cs d -1 129 2.162008 1 Cs d -1 + 134 -1.372627 1 Cs d -1 122 1.186219 1 Cs d 2 + 127 -1.034530 1 Cs d 2 117 -0.823618 1 Cs d 2 + 139 0.792937 1 Cs d -1 121 -0.753183 1 Cs d 1 Vector 163 Occ=0.000000D+00 E= 7.899965D+02 - MO Center= -4.8D-16, -1.2D-15, -4.9D-16, r^2= 8.6D-03 + MO Center= -2.3D-16, 3.7D-16, -2.0D-16, r^2= 8.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 2.554527 1 Cs d 0 125 -2.227866 1 Cs d 0 - 118 -1.982161 1 Cs d -2 115 -1.773664 1 Cs d 0 - 123 1.728692 1 Cs d -2 130 1.569737 1 Cs d 0 - 122 1.544456 1 Cs d 2 113 1.376258 1 Cs d -2 - 127 -1.346958 1 Cs d 2 128 -1.218023 1 Cs d -2 + 120 3.664321 1 Cs d 0 125 -3.195744 1 Cs d 0 + 115 -2.544218 1 Cs d 0 130 2.251696 1 Cs d 0 + 135 -1.429569 1 Cs d 0 140 0.825831 1 Cs d 0 + 121 -0.805223 1 Cs d 1 126 0.702255 1 Cs d 1 + 116 0.559084 1 Cs d 1 119 -0.514068 1 Cs d -1 Vector 164 Occ=0.000000D+00 E= 8.081393D+02 - MO Center= 3.8D-16, 3.8D-14, 2.9D-14, r^2= 1.3D-02 + MO Center= -7.2D-16, -6.2D-15, -2.2D-16, r^2= 1.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 14.733796 1 Cs s 19 -14.161443 1 Cs s @@ -4440,87 +4442,87 @@ task dft 24 1.278386 1 Cs s 15 -0.700181 1 Cs s Vector 165 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= 7.0D-17, 6.5D-16, 4.0D-16, r^2= 6.1D-03 + MO Center= 2.5D-16, 2.5D-15, -1.4D-15, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -6.371320 1 Cs pz 58 5.919099 1 Cs pz - 64 5.141838 1 Cs pz 67 -3.662809 1 Cs pz - 55 -3.136665 1 Cs pz 70 2.481881 1 Cs pz - 60 -2.457816 1 Cs py 57 2.283366 1 Cs py - 59 -2.207100 1 Cs px 56 2.050445 1 Cs px + 60 -6.276751 1 Cs py 57 5.831243 1 Cs py + 63 5.065519 1 Cs py 66 -3.608442 1 Cs py + 61 3.471043 1 Cs pz 58 -3.224676 1 Cs pz + 54 -3.090108 1 Cs py 64 -2.801231 1 Cs pz + 69 2.445042 1 Cs py 67 1.995468 1 Cs pz Vector 166 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -5.6D-17, 1.4D-15, -6.0D-16, r^2= 6.1D-03 + MO Center= -8.0D-16, -4.1D-16, -4.1D-16, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -6.604164 1 Cs py 57 6.135416 1 Cs py - 63 5.329750 1 Cs py 66 -3.796668 1 Cs py - 54 -3.251297 1 Cs py 61 2.748548 1 Cs pz - 69 2.572582 1 Cs py 58 -2.553463 1 Cs pz - 64 -2.218157 1 Cs pz 67 1.580113 1 Cs pz + 59 -5.659014 1 Cs px 56 5.257351 1 Cs px + 62 4.566987 1 Cs px 61 -3.952426 1 Cs pz + 58 3.671892 1 Cs pz 65 -3.253311 1 Cs px + 64 3.189721 1 Cs pz 53 -2.785990 1 Cs px + 67 -2.272210 1 Cs pz 68 2.204409 1 Cs px Vector 167 Occ=0.000000D+00 E= 1.354988D+03 - MO Center= -1.6D-16, 4.1D-16, -1.7D-16, r^2= 6.1D-03 + MO Center= -4.9D-16, 3.8D-16, 9.2D-16, r^2= 6.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 -6.804279 1 Cs px 56 6.321327 1 Cs px - 62 5.491248 1 Cs px 65 -3.911712 1 Cs px - 53 -3.349815 1 Cs px 68 2.650535 1 Cs px - 61 1.832384 1 Cs pz 58 -1.702326 1 Cs pz - 71 -1.595447 1 Cs px 64 -1.478787 1 Cs pz + 61 -4.882219 1 Cs pz 58 4.535690 1 Cs pz + 59 4.406961 1 Cs px 56 -4.094166 1 Cs px + 64 3.940091 1 Cs pz 62 -3.556544 1 Cs px + 60 -2.872020 1 Cs py 67 -2.806739 1 Cs pz + 57 2.668171 1 Cs py 65 2.533518 1 Cs px Vector 168 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 9.1D-17, -6.1D-16, -4.6D-17, r^2= 3.5D-03 + MO Center= -1.5D-16, 5.3D-17, -7.1D-17, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.806190 1 Cs d 1 113 -1.570297 1 Cs d -2 - 121 -1.503614 1 Cs d 1 117 -1.474918 1 Cs d 2 - 111 -1.390522 1 Cs d 1 118 1.307238 1 Cs d -2 - 114 -1.298466 1 Cs d -1 122 1.227837 1 Cs d 2 - 108 1.208916 1 Cs d -2 112 1.135487 1 Cs d 2 + 117 2.242184 1 Cs d 2 122 -1.866570 1 Cs d 2 + 115 -1.826633 1 Cs d 0 112 -1.726178 1 Cs d 2 + 120 1.520633 1 Cs d 0 110 1.406260 1 Cs d 0 + 127 1.333354 1 Cs d 2 125 -1.086240 1 Cs d 0 + 132 -0.892105 1 Cs d 2 116 -0.856792 1 Cs d 1 Vector 169 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 2.9D-16, -5.8D-16, 1.9D-16, r^2= 3.5D-03 + MO Center= -1.9D-16, 1.6D-16, -2.0D-17, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 2.465386 1 Cs d -2 118 -2.052381 1 Cs d -2 - 108 -1.898014 1 Cs d -2 123 1.466085 1 Cs d -2 - 116 1.305623 1 Cs d 1 114 -1.207898 1 Cs d -1 - 121 -1.086903 1 Cs d 1 111 -1.005153 1 Cs d 1 - 119 1.005549 1 Cs d -1 128 -0.980911 1 Cs d -2 + 113 2.364266 1 Cs d -2 118 -1.968201 1 Cs d -2 + 108 -1.820165 1 Cs d -2 116 -1.646942 1 Cs d 1 + 123 1.405953 1 Cs d -2 121 1.371044 1 Cs d 1 + 111 1.267923 1 Cs d 1 115 1.043786 1 Cs d 0 + 126 -0.979383 1 Cs d 1 117 0.965415 1 Cs d 2 Vector 170 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 2.3D-16, -5.3D-16, -3.5D-16, r^2= 3.5D-03 + MO Center= -4.8D-17, 1.9D-17, -9.4D-17, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 1.957386 1 Cs d 1 115 1.769932 1 Cs d 0 - 121 -1.629481 1 Cs d 1 111 -1.506922 1 Cs d 1 - 114 1.492853 1 Cs d -1 120 -1.473430 1 Cs d 0 - 110 -1.362608 1 Cs d 0 119 -1.242768 1 Cs d -1 - 126 1.163994 1 Cs d 1 109 -1.149295 1 Cs d -1 + 116 2.060288 1 Cs d 1 113 1.721896 1 Cs d -2 + 121 -1.715146 1 Cs d 1 111 -1.586143 1 Cs d 1 + 118 -1.433441 1 Cs d -2 108 -1.325627 1 Cs d -2 + 126 1.225187 1 Cs d 1 115 -1.099907 1 Cs d 0 + 114 -1.088376 1 Cs d -1 123 1.023956 1 Cs d -2 Vector 171 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 9.9D-17, -8.4D-16, -4.1D-16, r^2= 3.5D-03 + MO Center= -3.2D-17, 2.1D-16, -3.7D-17, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 2.502542 1 Cs d 2 122 -2.083312 1 Cs d 2 - 114 -1.975795 1 Cs d -1 112 -1.926618 1 Cs d 2 - 119 1.644807 1 Cs d -1 109 1.521095 1 Cs d -1 - 127 1.488181 1 Cs d 2 124 -1.174941 1 Cs d -1 - 132 -0.995694 1 Cs d 2 129 0.786116 1 Cs d -1 + 114 2.400232 1 Cs d -1 119 -1.998141 1 Cs d -1 + 109 -1.847854 1 Cs d -1 124 1.427340 1 Cs d -1 + 117 -1.394778 1 Cs d 2 115 -1.277615 1 Cs d 0 + 122 1.161123 1 Cs d 2 112 1.073790 1 Cs d 2 + 120 1.063587 1 Cs d 0 113 0.997403 1 Cs d -2 Vector 172 Occ=0.000000D+00 E= 1.936430D+03 - MO Center= 6.4D-17, -1.8D-16, 2.2D-16, r^2= 3.5D-03 + MO Center= -2.9D-17, 1.7D-16, -1.9D-17, r^2= 3.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 2.353911 1 Cs d 0 120 -1.959580 1 Cs d 0 - 110 -1.812193 1 Cs d 0 125 1.399795 1 Cs d 0 - 116 -1.281677 1 Cs d 1 114 -1.098237 1 Cs d -1 - 121 1.066969 1 Cs d 1 117 -1.034281 1 Cs d 2 - 113 -1.011967 1 Cs d -2 111 0.986718 1 Cs d 1 + 115 1.793142 1 Cs d 0 114 1.644965 1 Cs d -1 + 116 1.625525 1 Cs d 1 120 -1.492752 1 Cs d 0 + 110 -1.380477 1 Cs d 0 119 -1.369398 1 Cs d -1 + 121 -1.353214 1 Cs d 1 117 1.303555 1 Cs d 2 + 109 -1.266401 1 Cs d -1 111 -1.251434 1 Cs d 1 Vector 173 Occ=0.000000D+00 E= 2.314349D+03 - MO Center= -1.3D-16, 5.2D-15, 4.5D-15, r^2= 4.5D-03 + MO Center= 2.8D-15, -1.8D-15, 4.6D-16, r^2= 4.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 11.767208 1 Cs s 18 -10.587862 1 Cs s @@ -4530,87 +4532,87 @@ task dft 23 1.425507 1 Cs s 14 -0.785135 1 Cs s Vector 174 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= -1.1D-17, -7.0D-18, 2.7D-16, r^2= 2.3D-03 + MO Center= 9.3D-16, 2.8D-16, 5.3D-16, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 -4.593393 1 Cs pz 55 4.447115 1 Cs pz - 61 3.819765 1 Cs pz 64 -2.821344 1 Cs pz - 57 2.760990 1 Cs py 54 -2.673065 1 Cs py - 52 -2.600229 1 Cs pz 60 -2.295979 1 Cs py - 67 1.975259 1 Cs pz 63 1.695849 1 Cs py + 56 -4.504713 1 Cs px 53 4.361259 1 Cs px + 59 3.746021 1 Cs px 62 -2.766876 1 Cs px + 50 -2.550029 1 Cs px 58 -2.478692 1 Cs pz + 55 2.399757 1 Cs pz 61 2.061226 1 Cs pz + 65 1.937125 1 Cs px 57 -1.671357 1 Cs py Vector 175 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= -1.5D-16, 7.9D-16, 3.4D-16, r^2= 2.3D-03 + MO Center= -1.1D-17, 5.4D-17, 8.7D-17, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 -4.547427 1 Cs py 54 4.402613 1 Cs py - 60 3.781541 1 Cs py 58 -2.840841 1 Cs pz - 63 -2.793112 1 Cs py 55 2.750374 1 Cs pz - 51 -2.574209 1 Cs py 61 2.362382 1 Cs pz - 66 1.955493 1 Cs py 64 -1.744896 1 Cs pz + 57 -3.532751 1 Cs py 54 3.420249 1 Cs py + 60 2.937759 1 Cs py 56 2.899831 1 Cs px + 58 -2.887982 1 Cs pz 53 -2.807484 1 Cs px + 55 2.796013 1 Cs pz 59 -2.411436 1 Cs px + 61 2.401583 1 Cs pz 63 -2.169879 1 Cs py Vector 176 Occ=0.000000D+00 E= 3.383008D+03 - MO Center= 4.9D-17, 1.9D-16, -5.2D-17, r^2= 2.3D-03 + MO Center= 2.5D-17, -1.6D-16, 1.7D-16, r^2= 2.3D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 56 -5.314321 1 Cs px 53 5.145085 1 Cs px - 59 4.419274 1 Cs px 62 -3.264152 1 Cs px - 50 -3.008332 1 Cs px 65 2.285274 1 Cs px - 68 -1.557098 1 Cs px 57 -0.963134 1 Cs py - 71 0.945646 1 Cs px 54 0.932463 1 Cs py + 58 3.839979 1 Cs pz 55 -3.717693 1 Cs pz + 57 -3.735776 1 Cs py 54 3.616809 1 Cs py + 61 -3.193242 1 Cs pz 60 3.106590 1 Cs py + 64 2.358584 1 Cs pz 63 -2.294581 1 Cs py + 52 2.173736 1 Cs pz 51 -2.114749 1 Cs py Vector 177 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -4.9D-17, -2.6D-16, 2.8D-17, r^2= 1.4D-03 + MO Center= -3.8D-17, 3.3D-17, -5.4D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 2.596714 1 Cs d -1 104 -2.122936 1 Cs d -1 - 114 -2.040462 1 Cs d -1 119 1.443876 1 Cs d -1 - 124 -0.999241 1 Cs d -1 129 0.672276 1 Cs d -1 - 110 -0.585298 1 Cs d 0 111 -0.555363 1 Cs d 1 - 105 0.478508 1 Cs d 0 115 0.459919 1 Cs d 0 + 111 2.005241 1 Cs d 1 106 -1.639379 1 Cs d 1 + 116 -1.575690 1 Cs d 1 112 -1.169291 1 Cs d 2 + 121 1.114994 1 Cs d 1 108 1.036545 1 Cs d -2 + 107 0.955950 1 Cs d 2 117 0.918813 1 Cs d 2 + 103 -0.847424 1 Cs d -2 113 -0.814503 1 Cs d -2 Vector 178 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= -6.8D-17, -1.5D-16, 9.5D-17, r^2= 1.4D-03 + MO Center= -7.2D-17, 3.1D-17, -2.3D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 -1.775551 1 Cs d 0 108 1.655557 1 Cs d -2 - 105 1.451596 1 Cs d 0 115 1.395203 1 Cs d 0 - 103 -1.353496 1 Cs d -2 113 -1.300913 1 Cs d -2 - 111 1.132659 1 Cs d 1 120 -0.987277 1 Cs d 0 - 106 -0.926002 1 Cs d 1 118 0.920555 1 Cs d -2 + 108 2.464163 1 Cs d -2 103 -2.014569 1 Cs d -2 + 113 -1.936305 1 Cs d -2 118 1.370172 1 Cs d -2 + 123 -0.948234 1 Cs d -2 109 0.707289 1 Cs d -1 + 128 0.637959 1 Cs d -2 112 0.586600 1 Cs d 2 + 104 -0.578242 1 Cs d -1 114 -0.555778 1 Cs d -1 Vector 179 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= 1.4D-16, -3.9D-16, -4.5D-18, r^2= 1.4D-03 + MO Center= -3.9D-17, 3.6D-17, 3.2D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.915736 1 Cs d 2 108 1.697645 1 Cs d -2 - 107 -1.566204 1 Cs d 2 117 -1.505358 1 Cs d 2 - 103 -1.387904 1 Cs d -2 113 -1.333985 1 Cs d -2 - 122 1.065225 1 Cs d 2 118 0.943958 1 Cs d -2 - 110 0.821163 1 Cs d 0 127 -0.737194 1 Cs d 2 + 112 2.257083 1 Cs d 2 107 -1.845271 1 Cs d 2 + 117 -1.773584 1 Cs d 2 109 -1.256506 1 Cs d -1 + 122 1.255028 1 Cs d 2 104 1.027253 1 Cs d -1 + 114 0.987345 1 Cs d -1 127 -0.868547 1 Cs d 2 + 111 0.854141 1 Cs d 1 106 -0.698300 1 Cs d 1 Vector 180 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= 1.7D-16, -6.8D-17, -3.4D-17, r^2= 1.4D-03 + MO Center= -3.1D-17, 7.9D-17, -5.4D-18, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 1.710094 1 Cs d 0 111 1.710901 1 Cs d 1 - 105 -1.398083 1 Cs d 0 106 -1.398743 1 Cs d 1 - 115 -1.343768 1 Cs d 0 116 -1.344402 1 Cs d 1 - 120 0.950880 1 Cs d 0 121 0.951329 1 Cs d 1 - 112 -0.870025 1 Cs d 2 109 0.767457 1 Cs d -1 + 109 2.188520 1 Cs d -1 104 -1.789219 1 Cs d -1 + 114 -1.719709 1 Cs d -1 119 1.216904 1 Cs d -1 + 111 1.184805 1 Cs d 1 106 -0.968634 1 Cs d 1 + 116 -0.931004 1 Cs d 1 124 -0.842164 1 Cs d -1 + 112 0.756382 1 Cs d 2 110 0.677108 1 Cs d 0 Vector 181 Occ=0.000000D+00 E= 4.776471D+03 - MO Center= 1.6D-16, -1.5D-16, -1.1D-16, r^2= 1.4D-03 + MO Center= -4.5D-17, 2.2D-17, -7.7D-17, r^2= 1.4D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 111 1.655772 1 Cs d 1 112 1.660474 1 Cs d 2 - 106 -1.353672 1 Cs d 1 107 -1.357516 1 Cs d 2 - 116 -1.301083 1 Cs d 1 117 -1.304778 1 Cs d 2 - 108 -1.249915 1 Cs d -2 103 1.021864 1 Cs d -2 - 113 0.982166 1 Cs d -2 121 0.920675 1 Cs d 1 + 110 2.504563 1 Cs d 0 105 -2.047598 1 Cs d 0 + 115 -1.968051 1 Cs d 0 120 1.392637 1 Cs d 0 + 111 -0.983406 1 Cs d 1 125 -0.963780 1 Cs d 0 + 106 0.803980 1 Cs d 1 116 0.772746 1 Cs d 1 + 130 0.648418 1 Cs d 0 121 -0.546813 1 Cs d 1 Vector 182 Occ=0.000000D+00 E= 6.303720D+03 - MO Center= 1.7D-17, 1.0D-15, 5.2D-16, r^2= 1.6D-03 + MO Center= -4.0D-16, -3.1D-16, -8.1D-16, r^2= 1.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -9.282164 1 Cs s 15 8.580986 1 Cs s @@ -4620,87 +4622,87 @@ task dft 22 -1.446395 1 Cs s 23 0.811815 1 Cs s Vector 183 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= -9.8D-19, 1.2D-17, 4.3D-18, r^2= 8.5D-04 + MO Center= 2.5D-16, -1.2D-17, -1.6D-16, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 3.632393 1 Cs py 54 -3.558058 1 Cs py - 57 2.993783 1 Cs py 48 -2.368614 1 Cs py - 60 -2.355578 1 Cs py 63 1.734160 1 Cs py - 50 -1.227814 1 Cs px 66 -1.225671 1 Cs py - 53 1.202687 1 Cs px 56 -1.011952 1 Cs px + 50 3.209842 1 Cs px 53 -3.144154 1 Cs px + 56 2.645520 1 Cs px 52 -2.104433 1 Cs pz + 47 -2.093076 1 Cs px 59 -2.081557 1 Cs px + 55 2.061368 1 Cs pz 58 -1.734454 1 Cs pz + 62 1.532427 1 Cs px 49 1.372261 1 Cs pz Vector 184 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= -1.6D-17, 1.5D-17, 7.6D-17, r^2= 8.5D-04 + MO Center= 2.4D-17, -5.9D-17, 3.0D-17, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.814069 1 Cs pz 55 -3.736017 1 Cs pz - 58 3.143519 1 Cs pz 49 -2.487081 1 Cs pz - 61 -2.473394 1 Cs pz 64 1.820895 1 Cs pz - 67 -1.286974 1 Cs pz 70 0.885000 1 Cs pz - 73 -0.541009 1 Cs pz 50 -0.428081 1 Cs px + 51 2.986561 1 Cs py 54 -2.925444 1 Cs py + 57 2.461495 1 Cs py 52 -2.014216 1 Cs pz + 55 1.972996 1 Cs pz 48 -1.947480 1 Cs py + 60 -1.936762 1 Cs py 58 -1.660097 1 Cs pz + 63 1.425830 1 Cs py 50 -1.324813 1 Cs px Vector 185 Occ=0.000000D+00 E= 8.627527D+03 - MO Center= 3.6D-17, 3.3D-17, -3.3D-18, r^2= 8.5D-04 + MO Center= 3.3D-17, 2.8D-17, 3.7D-17, r^2= 8.5D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 3.611227 1 Cs px 53 -3.537326 1 Cs px - 56 2.976339 1 Cs px 47 -2.354812 1 Cs px - 59 -2.341853 1 Cs px 62 1.724055 1 Cs px - 51 1.239394 1 Cs py 54 -1.214031 1 Cs py - 65 -1.218530 1 Cs px 57 1.021497 1 Cs py + 52 2.499208 1 Cs pz 55 -2.448063 1 Cs pz + 51 2.410845 1 Cs py 54 -2.361509 1 Cs py + 58 2.059823 1 Cs pz 57 1.986995 1 Cs py + 49 -1.629685 1 Cs pz 50 1.635094 1 Cs px + 61 -1.620717 1 Cs pz 53 -1.601633 1 Cs px Vector 186 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= -1.3D-17, -1.7D-17, -1.0D-18, r^2= 5.0D-04 + MO Center= -1.3D-17, 5.7D-19, -1.4D-17, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.375663 1 Cs d -1 105 -1.265832 1 Cs d 0 - 99 -1.126675 1 Cs d -1 109 -1.054084 1 Cs d -1 - 100 1.036723 1 Cs d 0 110 0.969927 1 Cs d 0 - 106 -0.935010 1 Cs d 1 101 0.765778 1 Cs d 1 - 114 0.724322 1 Cs d -1 111 0.716439 1 Cs d 1 + 106 2.023114 1 Cs d 1 101 -1.656941 1 Cs d 1 + 111 -1.550184 1 Cs d 1 116 1.065221 1 Cs d 1 + 121 -0.740208 1 Cs d 1 103 -0.540529 1 Cs d -2 + 126 0.517071 1 Cs d 1 105 -0.492615 1 Cs d 0 + 98 0.442696 1 Cs d -2 108 0.414174 1 Cs d -2 Vector 187 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 2.1D-17, -8.4D-18, 1.7D-17, r^2= 5.0D-04 + MO Center= 5.8D-18, 7.1D-18, 1.4D-18, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 1.916254 1 Cs d 1 101 -1.569422 1 Cs d 1 - 111 -1.468305 1 Cs d 1 116 1.008957 1 Cs d 1 - 121 -0.701110 1 Cs d 1 105 -0.639118 1 Cs d 0 - 107 0.556891 1 Cs d 2 100 0.523441 1 Cs d 0 - 110 0.489716 1 Cs d 0 126 0.489759 1 Cs d 1 + 105 1.973632 1 Cs d 0 100 -1.616415 1 Cs d 0 + 110 -1.512270 1 Cs d 0 115 1.039168 1 Cs d 0 + 103 -0.895741 1 Cs d -2 98 0.733617 1 Cs d -2 + 120 -0.722104 1 Cs d 0 108 0.686350 1 Cs d -2 + 125 0.504424 1 Cs d 0 113 -0.471631 1 Cs d -2 Vector 188 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 1.1D-17, -6.0D-17, -2.5D-17, r^2= 5.0D-04 + MO Center= -1.5D-17, 3.6D-17, -8.5D-18, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 1.685214 1 Cs d -2 98 -1.380199 1 Cs d -2 - 108 -1.291273 1 Cs d -2 104 -1.280288 1 Cs d -1 - 99 1.048563 1 Cs d -1 109 0.981004 1 Cs d -1 - 113 0.887308 1 Cs d -2 114 -0.674104 1 Cs d -1 - 118 -0.616578 1 Cs d -2 119 0.468426 1 Cs d -1 + 103 1.675614 1 Cs d -2 98 -1.372336 1 Cs d -2 + 108 -1.283917 1 Cs d -2 104 1.203788 1 Cs d -1 + 99 -0.985909 1 Cs d -1 109 -0.922387 1 Cs d -1 + 113 0.882253 1 Cs d -2 114 0.633825 1 Cs d -1 + 105 0.611668 1 Cs d 0 118 -0.613066 1 Cs d -2 Vector 189 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 2.4D-17, -5.5D-17, -4.9D-18, r^2= 5.0D-04 + MO Center= -8.0D-18, 1.4D-17, 7.4D-18, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.916788 1 Cs d 2 102 -1.569859 1 Cs d 2 - 112 -1.468713 1 Cs d 2 117 1.009238 1 Cs d 2 - 103 -0.826408 1 Cs d -2 122 -0.701305 1 Cs d 2 - 98 0.676833 1 Cs d -2 108 0.633224 1 Cs d -2 - 127 0.489896 1 Cs d 2 104 -0.464938 1 Cs d -1 + 107 1.821931 1 Cs d 2 102 -1.492171 1 Cs d 2 + 112 -1.396031 1 Cs d 2 104 -1.001617 1 Cs d -1 + 117 0.959293 1 Cs d 2 99 0.820330 1 Cs d -1 + 109 0.767476 1 Cs d -1 122 -0.666600 1 Cs d 2 + 114 -0.527377 1 Cs d -1 103 0.474273 1 Cs d -2 Vector 190 Occ=0.000000D+00 E= 1.196580D+04 - MO Center= 1.6D-17, -4.9D-17, -5.9D-19, r^2= 5.0D-04 + MO Center= 8.1D-19, 1.7D-17, -1.4D-17, r^2= 5.0D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 1.607595 1 Cs d 0 100 -1.316629 1 Cs d 0 - 110 -1.231799 1 Cs d 0 104 0.918483 1 Cs d -1 - 115 0.846440 1 Cs d 0 103 0.836854 1 Cs d -2 - 107 0.797562 1 Cs d 2 99 -0.752242 1 Cs d -1 - 109 -0.703775 1 Cs d -1 98 -0.685388 1 Cs d -2 + 104 1.464918 1 Cs d -1 99 -1.199775 1 Cs d -1 + 107 1.203031 1 Cs d 2 109 -1.122474 1 Cs d -1 + 102 -0.985289 1 Cs d 2 112 -0.921807 1 Cs d 2 + 103 -0.804025 1 Cs d -2 114 0.771317 1 Cs d -1 + 98 0.658501 1 Cs d -2 117 0.633427 1 Cs d 2 Vector 191 Occ=0.000000D+00 E= 1.654513D+04 - MO Center= 1.7D-17, -3.1D-17, 1.9D-17, r^2= 5.9D-04 + MO Center= -3.3D-16, 4.8D-17, 2.7D-16, r^2= 5.9D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -7.309578 1 Cs s 14 7.187692 1 Cs s @@ -4710,37 +4712,37 @@ task dft 21 -1.345487 1 Cs s 22 0.839751 1 Cs s Vector 192 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= 8.2D-18, -6.4D-18, -7.7D-18, r^2= 2.8D-04 + MO Center= -1.2D-17, -1.7D-16, -1.4D-17, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 2.289739 1 Cs pz 52 -2.081395 1 Cs pz - 55 1.737611 1 Cs pz 46 -1.712011 1 Cs pz - 58 -1.419742 1 Cs pz 47 -1.372845 1 Cs px - 50 1.247930 1 Cs px 61 1.124199 1 Cs pz - 53 -1.041809 1 Cs px 44 1.026460 1 Cs px + 48 2.669530 1 Cs py 51 -2.426629 1 Cs py + 54 2.025822 1 Cs py 45 -1.995976 1 Cs py + 57 -1.655230 1 Cs py 60 1.310666 1 Cs py + 63 -0.975822 1 Cs py 66 0.696027 1 Cs py + 69 -0.481438 1 Cs py 72 0.295360 1 Cs py Vector 193 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= 2.8D-18, -1.2D-17, -3.9D-18, r^2= 2.8D-04 + MO Center= 3.1D-17, -1.1D-18, -1.5D-19, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 2.159457 1 Cs py 51 -1.962968 1 Cs py - 54 1.638744 1 Cs py 45 -1.614601 1 Cs py - 47 1.450820 1 Cs px 57 -1.338962 1 Cs py - 50 -1.318809 1 Cs px 53 1.100981 1 Cs px - 44 -1.084761 1 Cs px 60 1.060234 1 Cs py + 47 2.671880 1 Cs px 50 -2.428765 1 Cs px + 53 2.027606 1 Cs px 44 -1.997733 1 Cs px + 56 -1.656687 1 Cs px 59 1.311820 1 Cs px + 62 -0.976681 1 Cs px 65 0.696639 1 Cs px + 68 -0.481862 1 Cs px 71 0.295620 1 Cs px Vector 194 Occ=0.000000D+00 E= 2.306658D+04 - MO Center= 1.2D-17, -1.5D-17, 1.5D-18, r^2= 2.8D-04 + MO Center= -3.9D-18, 7.9D-19, 9.9D-18, r^2= 2.8D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 1.787398 1 Cs px 50 -1.624762 1 Cs px - 48 -1.569825 1 Cs py 51 1.426987 1 Cs py - 53 1.356400 1 Cs px 44 -1.336416 1 Cs px - 49 1.235002 1 Cs pz 54 -1.191291 1 Cs py - 45 1.173740 1 Cs py 52 -1.122629 1 Cs pz + 49 2.667500 1 Cs pz 52 -2.424784 1 Cs pz + 55 2.024282 1 Cs pz 46 -1.994458 1 Cs pz + 58 -1.653972 1 Cs pz 61 1.309670 1 Cs pz + 64 -0.975080 1 Cs pz 67 0.695497 1 Cs pz + 70 -0.481072 1 Cs pz 73 0.295135 1 Cs pz Vector 195 Occ=0.000000D+00 E= 4.251422D+04 - MO Center= 1.5D-18, 1.7D-17, 1.6D-17, r^2= 2.1D-04 + MO Center= -2.2D-17, 1.3D-16, -1.9D-17, r^2= 2.1D-04 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.889298 1 Cs s 14 -5.697694 1 Cs s @@ -4750,37 +4752,37 @@ task dft 20 -1.138268 1 Cs s 21 0.786320 1 Cs s Vector 196 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= 7.6D-19, -4.5D-18, 3.3D-18, r^2= 8.3D-05 + MO Center= -1.9D-19, -1.3D-18, 7.9D-19, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.552849 1 Cs py 42 -1.384440 1 Cs py - 48 -1.269095 1 Cs py 51 1.024122 1 Cs py - 46 -0.942570 1 Cs pz 54 -0.847379 1 Cs py - 43 0.840347 1 Cs pz 49 0.770333 1 Cs pz - 57 0.701008 1 Cs py 52 -0.621636 1 Cs pz + 45 1.713917 1 Cs py 42 -1.528041 1 Cs py + 48 -1.400731 1 Cs py 51 1.130348 1 Cs py + 54 -0.935273 1 Cs py 57 0.773720 1 Cs py + 60 -0.619894 1 Cs py 46 -0.538161 1 Cs pz + 43 0.479797 1 Cs pz 63 0.465224 1 Cs py Vector 197 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= 3.8D-18, -9.9D-19, 5.9D-19, r^2= 8.3D-05 + MO Center= 3.6D-18, -3.4D-19, -3.3D-18, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.771034 1 Cs px 41 -1.578964 1 Cs px - 47 -1.447411 1 Cs px 50 1.168018 1 Cs px - 53 -0.966442 1 Cs px 56 0.799505 1 Cs px - 59 -0.640552 1 Cs px 62 0.480728 1 Cs px - 65 -0.344628 1 Cs px 46 -0.313782 1 Cs pz + 46 -1.295013 1 Cs pz 44 1.259099 1 Cs px + 43 1.154567 1 Cs pz 41 -1.122548 1 Cs px + 49 1.058374 1 Cs pz 47 -1.029023 1 Cs px + 52 -0.854076 1 Cs pz 50 0.830391 1 Cs px + 55 0.706680 1 Cs pz 53 -0.687082 1 Cs px Vector 198 Occ=0.000000D+00 E= 6.601919D+04 - MO Center= 2.8D-18, 6.6D-18, 1.0D-17, r^2= 8.3D-05 + MO Center= -2.8D-18, -2.2D-19, -2.3D-18, r^2= 8.3D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.522112 1 Cs pz 43 -1.357038 1 Cs pz - 49 -1.243975 1 Cs pz 52 1.003851 1 Cs pz - 45 0.907570 1 Cs py 55 -0.830607 1 Cs pz - 42 -0.809143 1 Cs py 48 -0.741729 1 Cs py - 58 0.687133 1 Cs pz 51 0.598553 1 Cs py + 44 1.281327 1 Cs px 46 1.156308 1 Cs pz + 41 -1.142365 1 Cs px 47 -1.047188 1 Cs px + 43 -1.030905 1 Cs pz 49 -0.945015 1 Cs pz + 50 0.845050 1 Cs px 52 0.762599 1 Cs pz + 53 -0.699211 1 Cs px 55 -0.630990 1 Cs pz Vector 199 Occ=0.000000D+00 E= 1.079685D+05 - MO Center= -5.3D-18, -5.0D-19, -1.4D-17, r^2= 7.7D-05 + MO Center= -1.4D-18, 1.9D-18, 5.1D-18, r^2= 7.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 4.746343 1 Cs s 13 -4.402187 1 Cs s @@ -4790,37 +4792,37 @@ task dft 19 -0.892237 1 Cs s 20 0.660780 1 Cs s Vector 200 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= 1.9D-19, 3.3D-19, 3.8D-19, r^2= 2.0D-05 + MO Center= -1.6D-19, 8.4D-20, 2.2D-19, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 1.204047 1 Cs pz 43 -1.090731 1 Cs pz - 46 0.769662 1 Cs pz 39 0.614612 1 Cs py - 49 -0.578833 1 Cs pz 42 -0.556769 1 Cs py - 52 0.469798 1 Cs pz 45 0.392878 1 Cs py - 55 -0.394621 1 Cs pz 58 0.330001 1 Cs pz + 38 1.274450 1 Cs px 41 -1.154508 1 Cs px + 44 0.814665 1 Cs px 47 -0.612678 1 Cs px + 50 0.497268 1 Cs px 39 0.459287 1 Cs py + 42 -0.416062 1 Cs py 53 -0.417696 1 Cs px + 56 0.349297 1 Cs px 45 0.293590 1 Cs py Vector 201 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= 6.6D-22, 3.2D-19, 2.5D-19, r^2= 2.0D-05 + MO Center= 2.3D-19, -3.8D-19, -9.0D-19, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.158896 1 Cs py 42 -1.049830 1 Cs py - 45 0.740800 1 Cs py 40 -0.558139 1 Cs pz - 48 -0.557127 1 Cs py 43 0.505611 1 Cs pz - 51 0.452182 1 Cs py 38 -0.426409 1 Cs px - 41 0.386278 1 Cs px 54 -0.379823 1 Cs py + 40 1.192792 1 Cs pz 43 -1.080536 1 Cs pz + 46 0.762468 1 Cs pz 39 0.593939 1 Cs py + 49 -0.573422 1 Cs pz 42 -0.538042 1 Cs py + 52 0.465407 1 Cs pz 55 -0.390933 1 Cs pz + 45 0.379663 1 Cs py 58 0.326917 1 Cs pz Vector 202 Occ=0.000000D+00 E= 2.037359D+05 - MO Center= -3.5D-19, 1.4D-20, 7.7D-20, r^2= 2.0D-05 + MO Center= 1.7D-19, 1.0D-19, 1.7D-20, r^2= 2.0D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.282830 1 Cs px 41 -1.162099 1 Cs px - 44 0.820022 1 Cs px 47 -0.616707 1 Cs px - 50 0.500538 1 Cs px 53 -0.420442 1 Cs px - 56 0.351594 1 Cs px 39 0.339994 1 Cs py - 42 -0.307996 1 Cs py 59 -0.283539 1 Cs px + 39 1.128130 1 Cs py 42 -1.021959 1 Cs py + 45 0.721133 1 Cs py 40 -0.642194 1 Cs pz + 43 0.581755 1 Cs pz 48 -0.542336 1 Cs py + 51 0.440177 1 Cs py 46 -0.410509 1 Cs pz + 38 -0.388967 1 Cs px 54 -0.369740 1 Cs py Vector 203 Occ=0.000000D+00 E= 2.711637D+05 - MO Center= -1.7D-19, 2.7D-19, 8.4D-19, r^2= 2.7D-05 + MO Center= 6.4D-19, -3.1D-19, -5.6D-19, r^2= 2.7D-05 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.776508 1 Cs s 12 -3.362918 1 Cs s @@ -4830,7 +4832,7 @@ task dft 18 -0.655427 1 Cs s 19 0.508807 1 Cs s Vector 204 Occ=0.000000D+00 E= 6.687642D+05 - MO Center= 7.2D-18, 3.9D-18, -2.5D-18, r^2= 8.7D-06 + MO Center= 2.6D-18, 3.9D-18, -7.3D-18, r^2= 8.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.988765 1 Cs s 11 -2.546400 1 Cs s @@ -4840,37 +4842,37 @@ task dft 17 -0.462084 1 Cs s 18 0.364106 1 Cs s Vector 205 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= 6.4D-19, -2.5D-18, 1.9D-18, r^2= 3.9D-06 + MO Center= -3.2D-18, 1.4D-18, 5.8D-18, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.906938 1 Cs py 37 -0.718809 1 Cs pz - 39 -0.642887 1 Cs py 40 0.509531 1 Cs pz - 42 0.377681 1 Cs py 43 -0.299337 1 Cs pz - 35 -0.251348 1 Cs px 45 -0.252362 1 Cs py - 46 0.200014 1 Cs pz 48 0.192540 1 Cs py + 37 1.008307 1 Cs pz 40 -0.714743 1 Cs pz + 35 -0.564378 1 Cs px 43 0.419895 1 Cs pz + 38 0.400062 1 Cs px 46 -0.280568 1 Cs pz + 36 0.259216 1 Cs py 41 -0.235027 1 Cs px + 49 0.214061 1 Cs pz 39 -0.183746 1 Cs py Vector 206 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -8.6D-19, -1.9D-18, -1.8D-18, r^2= 3.9D-06 + MO Center= -1.4D-18, -4.6D-18, 3.4D-19, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.837625 1 Cs pz 36 0.760713 1 Cs py - 40 -0.593755 1 Cs pz 39 -0.539235 1 Cs py - 35 0.349425 1 Cs px 43 0.348817 1 Cs pz - 42 0.316788 1 Cs py 38 -0.247691 1 Cs px - 46 -0.233075 1 Cs pz 45 -0.211674 1 Cs py + 36 1.130120 1 Cs py 39 -0.801092 1 Cs py + 42 0.470622 1 Cs py 35 0.339260 1 Cs px + 45 -0.314464 1 Cs py 38 -0.240486 1 Cs px + 48 0.239921 1 Cs py 51 -0.197652 1 Cs py + 54 0.167510 1 Cs py 41 0.141280 1 Cs px Vector 207 Occ=0.000000D+00 E= 6.700641D+05 - MO Center= -6.5D-18, 2.2D-19, 2.7D-18, r^2= 3.9D-06 + MO Center= 2.2D-18, -4.5D-19, 1.6D-18, r^2= 3.9D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.103233 1 Cs px 38 -0.782033 1 Cs px - 41 0.459425 1 Cs px 37 -0.429064 1 Cs pz - 44 -0.306983 1 Cs px 40 0.304144 1 Cs pz - 47 0.234213 1 Cs px 50 -0.192950 1 Cs px - 43 -0.178677 1 Cs pz 53 0.163525 1 Cs px + 35 0.984265 1 Cs px 38 -0.697701 1 Cs px + 37 0.612852 1 Cs pz 40 -0.434423 1 Cs pz + 41 0.409883 1 Cs px 44 -0.273879 1 Cs px + 43 0.255213 1 Cs pz 36 -0.240900 1 Cs py + 47 0.208957 1 Cs px 50 -0.172143 1 Cs px Vector 208 Occ=0.000000D+00 E= 1.609339D+06 - MO Center= -4.3D-20, -2.0D-20, 2.6D-20, r^2= 2.7D-06 + MO Center= 6.6D-20, 4.5D-19, 8.2D-20, r^2= 2.7D-06 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.364471 1 Cs s 10 -1.919494 1 Cs s @@ -4880,37 +4882,37 @@ task dft 16 -0.320217 1 Cs s 17 0.247945 1 Cs s Vector 209 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -5.6D-21, -1.2D-19, 3.9D-21, r^2= 5.1D-07 + MO Center= -2.7D-20, 2.4D-20, 2.0D-20, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.812566 1 Cs pz 33 -0.720495 1 Cs py - 37 -0.405575 1 Cs pz 36 0.359620 1 Cs py - 40 0.194274 1 Cs pz 39 -0.172261 1 Cs py - 43 -0.110486 1 Cs pz 42 0.097967 1 Cs py - 46 0.075211 1 Cs pz 45 -0.066689 1 Cs py + 32 0.946499 1 Cs px 35 -0.472424 1 Cs px + 33 -0.422310 1 Cs py 34 -0.329706 1 Cs pz + 38 0.226295 1 Cs px 36 0.210787 1 Cs py + 37 0.164566 1 Cs pz 41 -0.128697 1 Cs px + 39 -0.100969 1 Cs py 44 0.087608 1 Cs px Vector 210 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= 9.1D-21, 6.0D-20, 2.0D-20, r^2= 5.1D-07 + MO Center= -1.2D-21, 2.6D-20, 5.3D-21, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.743320 1 Cs py 34 0.623096 1 Cs pz - 32 -0.492075 1 Cs px 36 -0.371012 1 Cs py - 37 -0.311005 1 Cs pz 35 0.245608 1 Cs px - 39 0.177718 1 Cs py 40 0.148974 1 Cs pz - 38 -0.117649 1 Cs px 42 -0.101070 1 Cs py + 33 0.985888 1 Cs py 36 -0.492085 1 Cs py + 32 0.456726 1 Cs px 39 0.235713 1 Cs py + 35 -0.227965 1 Cs px 42 -0.134053 1 Cs py + 38 0.109197 1 Cs px 45 0.091254 1 Cs py + 48 -0.070565 1 Cs py 41 -0.062102 1 Cs px Vector 211 Occ=0.000000D+00 E= 2.403679D+06 - MO Center= -6.4D-21, 4.4D-21, 5.5D-21, r^2= 5.1D-07 + MO Center= -1.1D-20, -6.1D-21, 3.2D-20, r^2= 5.1D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.968112 1 Cs px 35 -0.483212 1 Cs px - 34 0.366604 1 Cs pz 33 0.333576 1 Cs py - 38 0.231463 1 Cs px 37 -0.182983 1 Cs pz - 36 -0.166497 1 Cs py 41 -0.131636 1 Cs px - 44 0.089608 1 Cs px 40 0.087650 1 Cs pz + 34 1.035311 1 Cs pz 37 -0.516753 1 Cs pz + 32 0.280095 1 Cs px 40 0.247529 1 Cs pz + 33 -0.180528 1 Cs py 43 -0.140773 1 Cs pz + 35 -0.139803 1 Cs px 46 0.095828 1 Cs pz + 36 0.090106 1 Cs py 49 -0.074102 1 Cs pz Vector 212 Occ=0.000000D+00 E= 3.788636D+06 - MO Center= -3.5D-20, -7.8D-20, -2.3D-20, r^2= 7.3D-07 + MO Center= -6.9D-20, -1.6D-19, -3.4D-20, r^2= 7.3D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.878793 1 Cs s 9 -1.436682 1 Cs s @@ -4920,7 +4922,7 @@ task dft 15 -0.212710 1 Cs s 16 0.163685 1 Cs s Vector 213 Occ=0.000000D+00 E= 9.115002D+06 - MO Center= 1.4D-20, -4.9D-21, 5.7D-21, r^2= 1.6D-07 + MO Center= -1.5D-20, -2.7D-20, 3.1D-20, r^2= 1.6D-07 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.394638 1 Cs s 6 -1.197374 1 Cs s @@ -4930,7 +4932,7 @@ task dft 5 -0.134486 1 Cs s 14 -0.125574 1 Cs s Vector 214 Occ=0.000000D+00 E= 2.193258D+07 - MO Center= 7.4D-21, -2.1D-21, 3.0D-21, r^2= 3.3D-08 + MO Center= 5.8D-21, 2.2D-21, 1.8D-20, r^2= 3.3D-08 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -1.267698 1 Cs s 5 1.192455 1 Cs s @@ -4940,7 +4942,7 @@ task dft 12 -0.095088 1 Cs s 13 0.071754 1 Cs s Vector 215 Occ=0.000000D+00 E= 5.099361D+07 - MO Center= 2.7D-20, -1.3D-21, 7.2D-23, r^2= 6.8D-09 + MO Center= 3.6D-21, 4.2D-21, 2.6D-22, r^2= 6.8D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.309296 1 Cs s 4 -1.173129 1 Cs s @@ -4950,7 +4952,7 @@ task dft 11 0.056263 1 Cs s 2 -0.053589 1 Cs s Vector 216 Occ=0.000000D+00 E= 1.148685D+08 - MO Center= -2.4D-21, -7.0D-21, 1.1D-21, r^2= 1.3D-09 + MO Center= -3.9D-22, 2.0D-21, -5.3D-22, r^2= 1.3D-09 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.299719 1 Cs s 3 -1.104427 1 Cs s @@ -4960,7 +4962,7 @@ task dft 10 0.033727 1 Cs s 1 -0.033174 1 Cs s Vector 217 Occ=0.000000D+00 E= 2.497735D+08 - MO Center= -8.1D-22, 4.1D-22, -4.1D-22, r^2= 3.4D-10 + MO Center= -1.0D-22, -3.2D-22, 7.9D-23, r^2= 3.4D-10 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.422409 1 Cs s 2 -1.242480 1 Cs s @@ -4969,7 +4971,7 @@ task dft 7 0.061727 1 Cs s 8 -0.036196 1 Cs s Vector 218 Occ=0.000000D+00 E= 3.467943D+09 - MO Center= -3.1D-23, -7.8D-23, 1.2D-22, r^2= 5.3D-11 + MO Center= -2.6D-22, -3.8D-22, -4.9D-22, r^2= 5.3D-11 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.377416 1 Cs s 2 -1.340065 1 Cs s @@ -4982,113 +4984,113 @@ task dft alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 5 4 6 7 8 7 10 - overlap 1.000 1.000 0.800 0.760 0.741 1.000 0.691 0.821 0.722 0.732 + beta 1 2 3 5 5 6 8 9 7 12 + overlap 1.000 1.000 0.748 0.723 0.632 1.000 0.839 0.741 0.669 0.618 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 16 17 17 20 22 - overlap 0.664 0.811 0.819 0.629 1.000 0.840 0.709 0.702 0.690 0.556 + beta 13 14 11 12 15 16 17 18 23 20 + overlap 0.763 0.698 0.576 0.570 1.000 0.804 0.821 0.981 0.748 0.630 alpha 21 22 23 24 25 26 27 28 29 30 - beta 23 19 21 24 25 27 26 29 28 31 - overlap 0.794 0.798 0.867 1.000 0.873 0.877 0.995 0.638 0.830 0.784 + beta 19 21 22 24 27 26 25 29 28 31 + overlap 0.621 0.825 0.622 1.000 0.911 0.997 0.914 0.638 0.830 0.753 alpha 31 32 33 34 35 36 37 38 39 40 - beta 32 30 33 36 34 35 38 40 39 41 - overlap 0.650 0.694 0.809 0.730 0.591 0.715 0.682 0.749 0.572 0.774 + beta 32 30 33 36 34 34 37 41 39 40 + overlap 0.733 0.851 0.809 0.764 0.629 0.693 0.733 0.865 0.831 0.892 alpha 41 42 43 44 45 46 47 48 49 50 - beta 37 42 43 45 44 46 50 47 49 48 - overlap 0.671 0.967 0.980 0.941 0.932 0.832 0.967 0.829 0.866 0.942 + beta 38 42 44 45 43 48 50 46 49 47 + overlap 0.913 0.967 0.772 0.741 0.953 0.722 0.735 0.900 0.794 0.824 alpha 51 52 53 54 55 56 57 58 59 60 - beta 56 53 51 57 52 52 55 58 61 59 - overlap 0.704 0.752 0.912 0.624 0.653 0.736 0.580 0.999 0.658 0.721 + beta 54 52 56 57 57 53 55 58 60 61 + overlap 0.818 0.972 0.820 0.654 0.652 0.725 0.590 0.999 0.644 0.599 alpha 61 62 63 64 65 66 67 68 69 70 - beta 63 60 62 65 66 64 73 70 70 71 - overlap 0.768 0.848 0.773 0.779 0.740 0.781 0.764 0.648 0.600 0.620 + beta 61 62 60 65 64 66 68 67 73 67 + overlap 0.673 0.703 0.620 0.904 0.738 0.725 0.628 0.617 0.820 0.511 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 67 68 80 76 82 74 80 81 75 - overlap 0.518 0.727 0.764 0.593 0.640 0.664 0.618 0.614 0.546 0.656 + beta 72 70 71 80 76 78 80 77 75 74 + overlap 0.820 0.576 0.736 0.565 0.659 0.602 0.637 0.832 0.799 0.748 alpha 81 82 83 84 85 86 87 88 89 90 - beta 78 77 83 92 94 91 91 95 84 87 - overlap 0.548 0.578 1.000 0.691 0.734 0.708 0.672 0.808 0.527 0.605 + beta 81 82 83 91 92 93 91 94 90 85 + overlap 0.784 0.856 1.000 0.544 0.823 0.565 0.759 0.724 0.603 0.632 alpha 91 92 93 94 95 96 97 98 99 100 - beta 88 86 87 90 89 97 96 98 103 102 - overlap 0.759 0.515 0.569 0.543 0.674 0.892 0.663 0.758 0.601 0.581 + beta 84 86 87 89 88 97 96 98 103 99 + overlap 0.585 0.730 0.662 0.731 0.754 0.895 0.927 0.914 0.904 0.790 alpha 101 102 103 104 105 106 107 108 109 110 - beta 100 99 105 99 104 113 112 109 110 108 - overlap 0.653 0.662 0.812 0.556 0.840 0.754 0.653 0.717 0.545 0.614 + beta 104 105 102 100 105 107 108 111 112 109 + overlap 0.654 0.711 0.707 0.680 0.633 0.727 0.461 0.534 0.597 0.508 alpha 111 112 113 114 115 116 117 118 119 120 - beta 114 107 111 106 117 119 118 119 115 120 - overlap 0.593 0.653 0.640 0.673 0.700 0.720 0.659 0.559 0.703 1.000 + beta 112 113 109 108 118 116 117 119 115 120 + overlap 0.682 0.638 0.692 0.659 0.917 0.915 0.952 0.729 0.720 1.000 alpha 121 122 123 124 125 126 127 128 129 130 - beta 123 121 122 126 128 124 128 125 129 131 - overlap 0.943 0.827 0.836 0.775 0.678 0.651 0.599 0.887 1.000 0.905 + beta 121 123 122 125 124 126 127 124 129 132 + overlap 0.812 0.800 0.701 0.822 0.650 0.681 0.934 0.756 1.000 0.661 alpha 131 132 133 134 135 136 137 138 139 140 - beta 130 132 135 134 136 133 133 139 139 138 - overlap 0.940 0.962 0.707 0.776 0.747 0.707 0.581 0.701 0.707 0.832 + beta 131 130 137 134 135 136 133 138 140 139 + overlap 0.761 0.762 0.566 0.732 0.622 0.711 0.887 0.869 0.970 0.854 alpha 141 142 143 144 145 146 147 148 149 150 - beta 141 146 144 143 143 145 149 147 148 150 - overlap 1.000 0.828 0.757 0.559 0.704 0.774 0.896 0.974 0.921 1.000 + beta 141 143 142 144 145 146 149 147 148 150 + overlap 1.000 0.605 0.756 0.733 0.738 0.913 0.944 0.798 0.844 1.000 alpha 151 152 153 154 155 156 157 158 159 160 - beta 151 152 154 151 153 157 156 158 161 160 - overlap 0.587 0.857 0.924 0.652 0.718 0.969 0.976 0.988 0.897 0.928 + beta 154 151 153 152 153 157 158 156 161 160 + overlap 0.579 0.764 0.647 0.770 0.583 0.845 0.868 0.725 0.673 0.675 alpha 161 162 163 164 165 166 167 168 169 170 - beta 163 159 162 164 166 167 165 169 170 168 - overlap 0.886 0.749 0.824 1.000 0.876 0.798 0.695 0.695 0.871 0.659 + beta 159 159 162 164 166 165 167 172 171 168 + overlap 0.646 0.608 0.583 1.000 0.781 0.610 0.810 0.784 0.631 0.842 alpha 171 172 173 174 175 176 177 178 179 180 - beta 171 172 173 174 176 175 181 177 178 179 - overlap 0.717 0.721 1.000 0.847 0.940 0.836 0.983 0.926 0.819 0.844 + beta 169 170 173 175 174 176 178 181 180 179 + overlap 0.688 0.817 1.000 0.916 0.944 0.971 0.690 0.702 0.884 0.972 alpha 181 182 183 184 185 186 187 188 189 190 - beta 180 182 183 185 184 189 186 188 190 187 - overlap 0.884 1.000 0.698 0.718 0.805 0.844 0.625 0.866 0.669 0.720 + beta 177 182 183 184 185 186 190 188 189 187 + overlap 0.730 1.000 0.833 0.825 0.681 0.918 0.895 0.671 0.632 0.676 alpha 191 192 193 194 195 196 197 198 199 200 - beta 191 194 193 192 195 196 197 198 199 201 - overlap 1.000 0.834 0.718 0.863 1.000 0.974 0.759 0.754 1.000 0.895 + beta 191 194 192 193 195 198 196 197 199 200 + overlap 1.000 0.917 0.806 0.790 1.000 0.857 0.874 0.974 1.000 0.732 alpha 201 202 203 204 205 206 207 208 209 210 - beta 200 202 203 204 207 206 205 208 211 210 - overlap 0.943 0.848 1.000 1.000 0.703 0.859 0.805 1.000 0.827 0.893 + beta 200 201 203 204 207 205 206 208 211 209 + overlap 0.663 0.876 1.000 1.000 0.947 0.811 0.849 1.000 0.897 0.897 alpha 211 212 213 214 215 216 217 218 - beta 209 212 213 214 215 216 217 218 - overlap 0.873 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + beta 210 212 213 214 215 216 217 218 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: @@ -5096,7 +5098,7 @@ task dft = 0.7506 (Exact = 0.7500) - Task times cpu: 59.9s wall: 60.3s + Task times cpu: 55.8s wall: 56.0s NWChem Input Module @@ -5114,10 +5116,10 @@ task dft ------------------------------ create destroy get put acc scatter gather read&inc -calls: 347 345 8442 2.91e+04 686 0 0 2588 -number of processes/call 1.10e+00 1.03e+00 1.32e+00 0.00e+00 0.00e+00 -bytes total: 8.37e+08 2.92e+08 2.61e+08 0.00e+00 0.00e+00 2.07e+04 -bytes remote: 1.67e+07 3.03e+06 2.01e+07 0.00e+00 0.00e+00 0.00e+00 +calls: 332 330 8280 2.90e+04 668 0 0 2543 +number of processes/call 1.10e+00 1.03e+00 1.31e+00 0.00e+00 0.00e+00 +bytes total: 8.20e+08 2.83e+08 2.54e+08 0.00e+00 0.00e+00 2.03e+04 +bytes remote: 1.61e+07 3.03e+06 1.90e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 26233248 bytes MA_summarize_allocated_blocks: starting scan ... @@ -5130,7 +5132,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 21 52 current total bytes 0 0 - maximum total bytes 2447336 47050184 + maximum total bytes 2447368 47050216 maximum total K-bytes 2448 47051 maximum total M-bytes 3 48 @@ -5169,4 +5171,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 59.9s wall: 60.3s + Total times cpu: 55.8s wall: 56.0s