diff --git a/QA/tests/mp2_si2h6/mp2_si2h6.out b/QA/tests/mp2_si2h6/mp2_si2h6.out index fc69ea348f..4018a5603d 100644 --- a/QA/tests/mp2_si2h6/mp2_si2h6.out +++ b/QA/tests/mp2_si2h6/mp2_si2h6.out @@ -1,5 +1,6 @@ - argument 1 = mp2_si2h6.nw - + argument 1 = /home/scicons/cascade/apps/nwchem-6.8/QA/tests/mp2_si2h6/mp2_si2h6.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -41,26 +42,26 @@ task mp2 gradient numerical - - - Northwest Computational Chemistry Package (NWChem) 6.5 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2014 + + Copyright (c) 1994-2017 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -76,48 +77,49 @@ task mp2 gradient numerical Job information --------------- - hostname = we22708 - program = /home/edo/nwchem-6.5/bin/LINUX/nwchem - date = Thu Sep 4 11:02:44 2014 + hostname = g1198 + program = /home/scicons/cascade/apps/nwchem-6.8/bin/LINUX64/nwchem + date = Wed Oct 4 10:20:53 2017 - compiled = Wed_Sep_03_17:07:45_2014 - source = /home/edo/nwchem-6.5 - nwchem branch = 6.5 - nwchem revision = 26025 - ga revision = 10501 - input = mp2_si2h6.nw + compiled = Tue_Oct_03_10:04:36_2017 + source = /home/scicons/cascade/apps/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29529 + ga revision = N/A + input = /home/scicons/cascade/apps/nwchem-6.8/QA/tests/mp2_si2h6/mp2_si2h6.nw prefix = disilane. - data base = ./disilane.db + data base = /scratch/disilane.db status = startup - nproc = 2 - time left = -1s + nproc = 64 + time left = 112745s Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107195 doubles = 100.0 Mbytes + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428789 doubles = 400.0 Mbytes + total = 52428797 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /scratch + 0 scratch = /scratch + + + 0 ppn 16 + + NWChem Input Module ------------------- - - + + disilane, Si2H6 --------------- @@ -126,35 +128,35 @@ task mp2 gradient numerical Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Si 14.0000 0.00000000 0.00000000 1.18142400 - 2 Si 14.0000 0.00000000 -0.00000000 -1.18142400 + 2 Si 14.0000 0.00000000 0.00000000 -1.18142400 3 H 1.0000 0.99031200 -0.99031200 1.69469400 4 H 1.0000 0.36247935 1.35279135 1.69469400 5 H 1.0000 -1.35279135 -0.36247935 1.69469400 6 H 1.0000 -0.99031200 0.99031200 -1.69469400 7 H 1.0000 1.35279135 0.36247935 -1.69469400 8 H 1.0000 -0.36247935 -1.35279135 -1.69469400 - + Atomic Mass ----------- - + Si 27.976930 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 90.1274120146 @@ -163,26 +165,26 @@ task mp2 gradient numerical X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 2.36285 @@ -213,21 +215,21 @@ task mp2 gradient numerical 26 Torsion 5 1 2 6 60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 -60.00000 - - + + XYZ format geometry ------------------- 8 geometry Si 0.00000000 0.00000000 1.18142400 - Si 0.00000000 -0.00000000 -1.18142400 + Si 0.00000000 0.00000000 -1.18142400 H 0.99031200 -0.99031200 1.69469400 H 0.36247935 1.35279135 1.69469400 H -1.35279135 -0.36247935 1.69469400 H -0.99031200 0.99031200 -1.69469400 H 1.35279135 0.36247935 -1.69469400 H -0.36247935 -1.35279135 -1.69469400 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -278,23 +280,23 @@ task mp2 gradient numerical 1 S 3.38700000E+01 0.006068 1 S 5.09500000E+00 0.045308 1 S 1.15900000E+00 0.202822 - + 2 S 3.25800000E-01 1.000000 - + 3 S 1.02700000E-01 1.000000 - + 4 S 2.52600000E-02 1.000000 - + 5 P 1.40700000E+00 1.000000 - + 6 P 3.88000000E-01 1.000000 - + 7 P 1.02000000E-01 1.000000 - + 8 D 1.05700000E+00 1.000000 - + 9 D 2.47000000E-01 1.000000 - + Si (Silicon) ------------ Exponent Coefficients @@ -312,7 +314,7 @@ task mp2 gradient numerical 1 S 3.34000000E+00 -0.004024 1 S 1.40200000E+00 0.002580 1 S 2.07000000E-01 0.000608 - + 2 S 2.54900000E+05 -0.000017 2 S 3.81900000E+04 -0.000129 2 S 8.69000000E+03 -0.000679 @@ -326,27 +328,27 @@ task mp2 gradient numerical 2 S 3.34000000E+00 0.547441 2 S 1.40200000E+00 0.480119 2 S 2.07000000E-01 -0.010700 - + 3 S 2.54900000E+05 0.000004 3 S 3.81900000E+04 0.000033 3 S 8.69000000E+03 0.000174 3 S 2.46200000E+03 0.000728 3 S 8.04800000E+02 0.002583 3 S 2.91300000E+02 0.007864 - 3 S 1.13600000E+02 0.020216 + 3 S 1.13600000E+02 0.020215 3 S 4.67500000E+01 0.040732 3 S 1.98200000E+01 0.049936 3 S 7.70800000E+00 -0.024940 3 S 3.34000000E+00 -0.190350 3 S 1.40200000E+00 -0.318350 3 S 2.07000000E-01 0.681180 - + 4 S 4.38700000E-01 1.000000 - + 5 S 7.94400000E-02 1.000000 - + 6 S 3.30000000E-02 1.000000 - + 7 P 4.81500000E+02 0.001920 7 P 1.13900000E+02 0.015355 7 P 3.62300000E+01 0.071399 @@ -354,7 +356,7 @@ task mp2 gradient numerical 7 P 5.25200000E+00 0.390354 7 P 2.12000000E+00 0.393721 7 P 2.52800000E-01 0.003956 - + 8 P 4.81500000E+02 -0.000405 8 P 1.13900000E+02 -0.003359 8 P 3.62300000E+01 -0.015286 @@ -362,23 +364,23 @@ task mp2 gradient numerical 8 P 5.25200000E+00 -0.085501 8 P 2.12000000E+00 -0.112137 8 P 2.52800000E-01 0.551919 - + 9 P 8.56100000E-01 1.000000 - + 10 P 7.88900000E-02 1.000000 - + 11 P 2.37000000E-02 1.000000 - + 12 D 1.59000000E-01 1.000000 - + 13 D 4.81000000E-01 1.000000 - + 14 D 5.56000000E-02 1.000000 - + 15 F 3.36000000E-01 1.000000 - + 16 F 1.25000000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -400,11 +402,11 @@ task mp2 gradient numerical NWChem SCF Module ----------------- - - + + disilane, Si2H6 - - + + ao basis = "ao basis" functions = 238 @@ -414,7 +416,7 @@ task mp2 gradient numerical charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./disilane.movecs + output vectors = /scratch/disilane.movecs use symmetry = T symmetry adapt = T @@ -438,41 +440,41 @@ task mp2 gradient numerical a2u 1.000 1.000 -1.000 -1.000 -1.000 1.000 eg 2.000 -1.000 0.000 2.000 -1.000 0.000 eu 2.000 -1.000 0.000 -2.000 1.000 0.000 - + Symmetry analysis of basis -------------------------- - + a1g 34 a1u 9 a2g 9 a2u 34 eg 76 eu 76 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Si 14.0000 0.00000000 0.00000000 1.18142400 - 2 Si 14.0000 0.00000000 -0.00000000 -1.18142400 + 2 Si 14.0000 0.00000000 0.00000000 -1.18142400 3 H 1.0000 0.99031200 -0.99031200 1.69469400 4 H 1.0000 0.36247935 1.35279135 1.69469400 5 H 1.0000 -1.35279135 -0.36247935 1.69469400 6 H 1.0000 -0.99031200 0.99031200 -1.69469400 7 H 1.0000 1.35279135 0.36247935 -1.69469400 8 H 1.0000 -0.36247935 -1.35279135 -1.69469400 - + Atomic Mass ----------- - + Si 27.976930 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 90.1274120146 @@ -481,26 +483,26 @@ task mp2 gradient numerical X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 2.36285 @@ -531,8 +533,8 @@ task mp2 gradient numerical 26 Torsion 5 1 2 6 60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 -60.00000 - - + + Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) @@ -542,23 +544,23 @@ task mp2 gradient numerical 1 S 3.38700000E+01 0.006068 1 S 5.09500000E+00 0.045308 1 S 1.15900000E+00 0.202822 - + 2 S 3.25800000E-01 1.000000 - + 3 S 1.02700000E-01 1.000000 - + 4 S 2.52600000E-02 1.000000 - + 5 P 1.40700000E+00 1.000000 - + 6 P 3.88000000E-01 1.000000 - + 7 P 1.02000000E-01 1.000000 - + 8 D 1.05700000E+00 1.000000 - + 9 D 2.47000000E-01 1.000000 - + Si (Silicon) ------------ Exponent Coefficients @@ -576,7 +578,7 @@ task mp2 gradient numerical 1 S 3.34000000E+00 -0.004024 1 S 1.40200000E+00 0.002580 1 S 2.07000000E-01 0.000608 - + 2 S 2.54900000E+05 -0.000017 2 S 3.81900000E+04 -0.000129 2 S 8.69000000E+03 -0.000679 @@ -590,27 +592,27 @@ task mp2 gradient numerical 2 S 3.34000000E+00 0.547441 2 S 1.40200000E+00 0.480119 2 S 2.07000000E-01 -0.010700 - + 3 S 2.54900000E+05 0.000004 3 S 3.81900000E+04 0.000033 3 S 8.69000000E+03 0.000174 3 S 2.46200000E+03 0.000728 3 S 8.04800000E+02 0.002583 3 S 2.91300000E+02 0.007864 - 3 S 1.13600000E+02 0.020216 + 3 S 1.13600000E+02 0.020215 3 S 4.67500000E+01 0.040732 3 S 1.98200000E+01 0.049936 3 S 7.70800000E+00 -0.024940 3 S 3.34000000E+00 -0.190350 3 S 1.40200000E+00 -0.318350 3 S 2.07000000E-01 0.681180 - + 4 S 4.38700000E-01 1.000000 - + 5 S 7.94400000E-02 1.000000 - + 6 S 3.30000000E-02 1.000000 - + 7 P 4.81500000E+02 0.001920 7 P 1.13900000E+02 0.015355 7 P 3.62300000E+01 0.071399 @@ -618,7 +620,7 @@ task mp2 gradient numerical 7 P 5.25200000E+00 0.390354 7 P 2.12000000E+00 0.393721 7 P 2.52800000E-01 0.003956 - + 8 P 4.81500000E+02 -0.000405 8 P 1.13900000E+02 -0.003359 8 P 3.62300000E+01 -0.015286 @@ -626,25 +628,25 @@ task mp2 gradient numerical 8 P 5.25200000E+00 -0.085501 8 P 2.12000000E+00 -0.112137 8 P 2.52800000E-01 0.551919 - + 9 P 8.56100000E-01 1.000000 - + 10 P 7.88900000E-02 1.000000 - + 11 P 2.37000000E-02 1.000000 - + 12 D 1.59000000E-01 1.000000 - + 13 D 4.81000000E-01 1.000000 - + 14 D 5.56000000E-02 1.000000 - + 15 F 3.36000000E-01 1.000000 - + 16 F 1.25000000E-01 1.000000 - - - + + + Basis function labels --------------------- No. Atm El Type @@ -913,16 +915,16 @@ task mp2 gradient numerical 1.00D-06 31 1.00D-05 147 1.00D-04 129 1.00D-03 236 1.00D-02 492 1.00D-01 2032 1.00D+00 545 1.00D+01 0 + + Forming initial guess at 0.4s - Forming initial guess at 0.5s - - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -580.68143713 - + Non-variational initial energy ------------------------------ @@ -931,7 +933,7 @@ task mp2 gradient numerical 2-e energy = 311.695431 HOMO = -0.328142 LUMO = 0.023070 - + Setting fock-build task_bf : -1 maxquartet: 10000 @@ -941,17 +943,17 @@ task mp2 gradient numerical denscreen : T dentol : 1.0D-06 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg 6 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 eg 8 eg 9 a1g 10 a2u 11 a1g 12 a2u 13 eu 14 eu 15 eg @@ -1000,15 +1002,77 @@ task mp2 gradient numerical 226 a2u 227 eu 228 eu 229 eg 230 eg 231 a1g 232 a2u 233 eu 234 eu 235 eg 236 eg 237 a1g 238 a2u + + + Wrote molecular orbitals to /scratch/disilane.movecs - Wrote molecular orbitals to ./disilane.movecs + Starting SCF solution at 1.4s - - Starting SCF solution at 4.4s - - ready to solve ... 0 - ready to solve ... 1 + ready to solve ... 0 + ready to solve ... 33 + ready to solve ... 2 + ready to solve ... 16 + ready to solve ... 48 + ready to solve ... 34 + ready to solve ... 3 + ready to solve ... 17 + ready to solve ... 50 + ready to solve ... 37 + ready to solve ... 5 + ready to solve ... 18 + ready to solve ... 51 + ready to solve ... 38 + ready to solve ... 4 + ready to solve ... 19 + ready to solve ... 56 + ready to solve ... 39 + ready to solve ... 6 + ready to solve ... 20 + ready to solve ... 59 + ready to solve ... 7 + ready to solve ... 8 + ready to solve ... 9 + ready to solve ... 10 + ready to solve ... 11 + ready to solve ... 12 + ready to solve ... 40 + ready to solve ... 13 + ready to solve ... 21 + ready to solve ... 61 + ready to solve ... 41 + ready to solve ... 14 + ready to solve ... 22 + ready to solve ... 62 + ready to solve ... 43 + ready to solve ... 15 + ready to solve ... 23 + ready to solve ... 63 + ready to solve ... 45 + ready to solve ... 1 + ready to solve ... 24 + ready to solve ... 49 + ready to solve ... 32 + ready to solve ... 25 + ready to solve ... 52 + ready to solve ... 36 + ready to solve ... 26 + ready to solve ... 53 + ready to solve ... 42 + ready to solve ... 27 + ready to solve ... 54 + ready to solve ... 44 + ready to solve ... 28 + ready to solve ... 55 + ready to solve ... 46 + ready to solve ... 29 + ready to solve ... 57 + ready to solve ... 47 + ready to solve ... 30 + ready to solve ... 58 + ready to solve ... 35 + ready to solve ... 31 + ready to solve ... 60 ---------------------------------------------- @@ -1019,164 +1083,150 @@ task mp2 gradient numerical Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- - 0: nuse= 2( 1.9) avail= 20824Mb (out of 20824Mb) on . - 1: nuse= 2( 1.9) avail= 20824Mb (out of 20824Mb) on . - Integral file = ./disilane.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 39565 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 9.728D+05 #integrals = 5.218D+07 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 1 moved= 213 time= 2.3 - - - Wrote rohf: cfock to ./disilane.cfock + Wrote rohf: cfock to /scratch/disilane.cfock iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -581.3380935021 4.43D-01 1.10D-01 15.0 + 1 -581.3380933380 4.43D-01 1.10D-01 1.6 ----- linear solve (tol: 1.0E-02 prod-acc: 7.2E-10) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- - rohf_wrap.F: in g_x = 1 0.44277795 - rohf_wrap.F: out g_x = 1 0.11592901 - 1 1 7.1351E-13 1.6114E-12 0.0000 15.3 + rohf_wrap.F: in g_x = 1 0.44277785 + rohf_wrap.F: out g_x = 1 0.11592900 + 1 1 5.5491E-13 1.2532E-12 0.0000 1.7 ----- Line search ------ step energy lsg num-lsg num-lsh lsrat time ------- ---------------- --------- --------- --------- ------- -------- - 0.0000 -581.33809350 -4.69D-02 0.00D+00 0.00D+00 0.0D+00 15.3 + 0.0000 -581.33809334 -4.69D-02 0.00D+00 0.00D+00 0.0D+00 1.7 - Wrote rohf: cfock to ./disilane.cfock + Wrote rohf: cfock to /scratch/disilane.cfock - 1.0000 -581.36784870 -1.26D-02 -1.26D-02 3.42D-02 2.7D-01 16.4 + 1.0000 -581.36784854 -1.26D-02 -1.26D-02 3.42D-02 2.7D-01 2.2 - Wrote rohf: cfock to ./disilane.cfock + Wrote rohf: cfock to /scratch/disilane.cfock - 1.3685 -581.37016921 2.08D-05 2.14D-05 3.43D-02 4.4D-04 17.3 + 1.3685 -581.37016905 2.08D-05 2.14D-05 3.43D-02 4.4D-04 2.7 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 2 -581.3701692082 1.01D-01 2.29D-02 17.3 + 2 -581.3701690497 1.01D-01 2.03D-02 2.7 ----- linear solve (tol: 1.0E-01 prod-acc: 1.6E-09) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- - rohf_wrap.F: in g_x = 1 0.10071417 + rohf_wrap.F: in g_x = 1 0.10071398 rohf_wrap.F: out g_x = 1 0.02594739 - 1 1 2.4739E-02 2.4563E-01 0.0000 18.3 - rohf_wrap.F: in g_x = 1 0.02473858 - rohf_wrap.F: out g_x = 1 0.00696524 - 2 2 6.1271E-03 6.0837E-02 0.2477 19.1 + 1 1 2.4739E-02 2.4563E-01 0.0000 3.1 + rohf_wrap.F: in g_x = 1 0.02473859 + rohf_wrap.F: out g_x = 1 0.00696523 + 2 2 6.1271E-03 6.0837E-02 0.2477 3.5 ----- Line search ------ step energy lsg num-lsg num-lsh lsrat time ------- ---------------- --------- --------- --------- ------- -------- - 0.0000 -581.37016921 -2.33D-03 0.00D+00 0.00D+00 0.0D+00 19.1 + 0.0000 -581.37016905 -2.33D-03 0.00D+00 0.00D+00 0.0D+00 3.6 - Wrote rohf: cfock to ./disilane.cfock + Wrote rohf: cfock to /scratch/disilane.cfock - 1.0000 -581.37135795 -4.64D-05 -4.58D-05 2.29D-03 2.0D-02 20.0 + 1.0000 -581.37135779 -4.65D-05 -4.58D-05 2.29D-03 2.0D-02 4.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 3 -581.3713579521 6.21D-03 1.26D-03 20.0 + 3 -581.3713577926 6.21D-03 1.26D-03 4.0 ----- linear solve (tol: 6.2E-03 prod-acc: 6.3E-12) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- - rohf_wrap.F: in g_x = 1 0.00620564 - rohf_wrap.F: out g_x = 1 0.00163421 - 1 1 1.6332E-03 2.6318E-01 0.0000 21.2 - rohf_wrap.F: in g_x = 1 0.00163323 - rohf_wrap.F: out g_x = 1 0.00051723 - 2 2 1.8392E-04 2.9638E-02 0.1126 22.0 - rohf_wrap.F: in g_x = 1 0.00018392 + rohf_wrap.F: in g_x = 1 0.00620689 + rohf_wrap.F: out g_x = 1 0.00163423 + 1 1 1.6335E-03 2.6317E-01 0.0000 4.5 + rohf_wrap.F: in g_x = 1 0.00163346 + rohf_wrap.F: out g_x = 1 0.00051733 + 2 2 1.8387E-04 2.9623E-02 0.1126 4.9 + rohf_wrap.F: in g_x = 1 0.00018387 rohf_wrap.F: out g_x = 1 0.00004304 - 3 3 3.8886E-05 6.2663E-03 0.2114 22.7 - rohf_wrap.F: in g_x = 1 0.00003889 + 3 3 3.8879E-05 6.2638E-03 0.2114 5.4 + rohf_wrap.F: in g_x = 1 0.00003888 rohf_wrap.F: out g_x = 1 0.00001017 - 4 4 8.4343E-06 1.3591E-03 0.2169 23.5 + 4 4 8.4308E-06 1.3583E-03 0.2168 5.8 ----- Line search ------ step energy lsg num-lsg num-lsh lsrat time ------- ---------------- --------- --------- --------- ------- -------- - 0.0000 -581.37135795 -1.26D-05 0.00D+00 0.00D+00 0.0D+00 23.5 + 0.0000 -581.37135779 -1.26D-05 0.00D+00 0.00D+00 0.0D+00 5.8 - Wrote rohf: cfock to ./disilane.cfock + Wrote rohf: cfock to /scratch/disilane.cfock - 1.0000 -581.37136424 -1.16D-09 -1.26D-09 1.26D-05 9.2D-05 24.4 + 1.0000 -581.37136408 -1.15D-09 -5.69D-10 1.26D-05 9.1D-05 6.2 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 4 -581.3713642391 9.65D-06 3.08D-06 24.4 + 4 -581.3713640792 1.05D-05 3.11D-06 6.2 - ----- linear solve (tol: 1.0E-02 prod-acc: 1.6E-14) ----- + ----- linear solve (tol: 9.5E-03 prod-acc: 1.6E-14) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- - rohf_wrap.F: in g_x = 1 0.00000965 + rohf_wrap.F: in g_x = 1 0.00001048 rohf_wrap.F: out g_x = 1 0.00000294 - 1 1 3.2846E-06 3.4045E-01 0.0000 25.3 - rohf_wrap.F: in g_x = 1 0.00000328 + 1 1 3.2867E-06 3.1349E-01 0.0000 6.7 + rohf_wrap.F: in g_x = 1 0.00000329 rohf_wrap.F: out g_x = 1 0.00000099 - 2 2 4.8938E-07 5.0725E-02 0.1490 26.2 - rohf_wrap.F: in g_x = 1 0.00000049 - rohf_wrap.F: out g_x = 1 0.00000011 - 3 3 7.6796E-08 7.9600E-03 0.1569 27.0 + 2 2 6.0937E-07 5.8122E-02 0.1854 7.1 + rohf_wrap.F: in g_x = 1 0.00000061 + rohf_wrap.F: out g_x = 1 0.00000014 + 3 3 7.9195E-08 7.5537E-03 0.1300 7.6 ----- Line search ------ step energy lsg num-lsg num-lsh lsrat time ------- ---------------- --------- --------- --------- ------- -------- - 0.0000 -581.37136424 -3.39D-11 0.00D+00 0.00D+00 0.0D+00 27.0 + 0.0000 -581.37136408 -3.44D-11 0.00D+00 0.00D+00 0.0D+00 7.6 - Wrote rohf: cfock to ./disilane.cfock + Wrote rohf: cfock to /scratch/disilane.cfock - 1.0000 -581.37136424 -5.18D-14 -9.01D-13 3.39D-11 1.5D-03 28.0 + 1.0000 -581.37136408 -4.70D-14 -9.12D-13 3.43D-11 1.4D-03 8.1 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 5 -581.3713642392 7.68D-08 2.24D-08 28.0 + 5 -581.3713640792 7.90D-08 2.20D-08 8.1 - Wrote molecular orbitals to ./disilane.movecs + Wrote molecular orbitals to /scratch/disilane.movecs Final RHF results ------------------ - Total SCF energy = -581.371364239152 - One-electron energy = -985.057599332133 - Two-electron energy = 313.558823078376 + Total SCF energy = -581.371364079198 + One-electron energy = -985.057599291006 + Two-electron energy = 313.558823197203 Nuclear repulsion energy = 90.127412014605 - Time for solution = 24.2s - + Time for solution = 7.0s + Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 eg 6 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 a1g 6 eu 7 eu 8 eg 9 eg 10 a2u 11 a1g 12 a2u 13 eu 14 eu 15 eg @@ -1225,7 +1275,7 @@ File balance: exchanges= 1 moved= 213 time= 2.3 226 a2u 227 eu 228 eu 229 eg 230 eg 231 a1g 232 a2u 233 eu 234 eu 235 eg 236 eg 237 a1g 238 a2u - + Final eigenvalues ----------------- @@ -1323,7 +1373,7 @@ File balance: exchanges= 1 moved= 213 time= 2.3 91 0.7170 92 0.7693 93 0.7693 - 94 0.7832 + 94 0.7833 95 0.8080 96 0.8080 97 0.9096 @@ -1378,7 +1428,7 @@ File balance: exchanges= 1 moved= 213 time= 2.3 146 1.5089 147 1.5089 148 1.5231 - 149 1.5689 + 149 1.5690 150 1.5698 151 1.5698 152 1.5943 @@ -1466,499 +1516,497 @@ File balance: exchanges= 1 moved= 213 time= 2.3 234 5.0934 235 5.1720 236 5.1720 - 237 7.8198 + 237 7.8197 238 8.4176 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 1 Occ=2.000000D+00 E=-6.877670D+01 Symmetry=a1g - MO Center= -2.9D-18, -2.6D-18, 3.5D-17, r^2= 1.4D+00 + MO Center= 2.1D-23, 2.8D-23, -9.8D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.707221 1 Si s 51 0.707221 2 Si s - + Vector 2 Occ=2.000000D+00 E=-6.877670D+01 Symmetry=a2u - MO Center= 4.8D-20, 1.1D-19, -1.9D-16, r^2= 1.4D+00 + MO Center= 3.2D-23, -9.1D-23, 9.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.707221 1 Si s 51 -0.707221 2 Si s - - Vector 3 Occ=2.000000D+00 E=-6.125649D+00 Symmetry=a1g - MO Center= 0.0D+00, -6.4D-21, 8.0D-17, r^2= 1.5D+00 + + Vector 3 Occ=2.000000D+00 E=-6.125650D+00 Symmetry=a1g + MO Center= 1.4D-16, 2.1D-16, -2.4D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.680711 1 Si s 52 0.680711 2 Si s - - Vector 4 Occ=2.000000D+00 E=-6.125514D+00 Symmetry=a2u - MO Center= -2.8D-21, -7.6D-21, 7.9D-17, r^2= 1.5D+00 + 2 0.680713 1 Si s 52 0.680713 2 Si s + + Vector 4 Occ=2.000000D+00 E=-6.125513D+00 Symmetry=a2u + MO Center= 6.5D-21, 9.7D-21, -2.8D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.680626 1 Si s 52 -0.680626 2 Si s - + 2 0.680624 1 Si s 52 -0.680624 2 Si s + Vector 5 Occ=2.000000D+00 E=-4.231796D+00 Symmetry=a1g - MO Center= 1.6D-16, 2.6D-16, 3.7D-16, r^2= 1.5D+00 + MO Center= -2.2D-16, -1.7D-16, 5.9D-13, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.650729 1 Si pz 59 -0.650729 2 Si pz - + 9 0.650728 1 Si pz 59 -0.650728 2 Si pz + Vector 6 Occ=2.000000D+00 E=-4.231545D+00 Symmetry=eu - MO Center= -8.1D-20, 5.4D-20, -6.3D-17, r^2= 1.5D+00 + MO Center= -1.1D-16, 1.5D-16, 3.2D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.582200 1 Si px 57 0.582200 2 Si px - 8 -0.290209 1 Si py 58 -0.290209 2 Si py - + 7 0.488855 1 Si px 57 0.488855 2 Si px + 8 -0.429184 1 Si py 58 -0.429184 2 Si py + Vector 7 Occ=2.000000D+00 E=-4.231545D+00 Symmetry=eu - MO Center= 0.0D+00, -1.4D-20, 6.6D-18, r^2= 1.5D+00 + MO Center= -3.6D-17, -4.1D-17, -1.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.582200 1 Si py 58 0.582200 2 Si py - 7 0.290209 1 Si px 57 0.290209 2 Si px - + 8 0.488855 1 Si py 58 0.488855 2 Si py + 7 0.429184 1 Si px 57 0.429184 2 Si px + Vector 8 Occ=2.000000D+00 E=-4.231468D+00 Symmetry=eg - MO Center= 2.7D-20, 1.4D-20, -3.4D-16, r^2= 1.5D+00 + MO Center= 1.4D-20, 1.1D-19, 6.9D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.621140 1 Si px 57 -0.621140 2 Si px - 8 -0.193444 1 Si py 58 0.193444 2 Si py - + 8 0.648248 1 Si py 58 -0.648248 2 Si py + Vector 9 Occ=2.000000D+00 E=-4.231468D+00 Symmetry=eg - MO Center= 2.4D-18, 3.2D-17, 2.4D-16, r^2= 1.5D+00 + MO Center= -7.5D-20, -1.1D-20, 4.7D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.621140 1 Si py 58 -0.621140 2 Si py - 7 0.193444 1 Si px 57 -0.193444 2 Si px - - Vector 10 Occ=2.000000D+00 E=-4.231144D+00 Symmetry=a2u - MO Center= 8.5D-22, 3.7D-22, -2.5D-16, r^2= 1.5D+00 + 7 0.648248 1 Si px 57 -0.648248 2 Si px + + Vector 10 Occ=2.000000D+00 E=-4.231145D+00 Symmetry=a2u + MO Center= -6.7D-21, 2.2D-21, -5.9D-13, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.650746 1 Si pz 59 0.650746 2 Si pz - + Vector 11 Occ=2.000000D+00 E=-7.547192D-01 Symmetry=a1g - MO Center= -4.1D-15, -7.6D-15, -6.7D-16, r^2= 3.2D+00 + MO Center= -5.4D-18, -3.9D-17, -7.1D-17, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.344178 1 Si s 53 0.344178 2 Si s - + 3 0.344179 1 Si s 53 0.344179 2 Si s + Vector 12 Occ=2.000000D+00 E=-6.776002D-01 Symmetry=a2u - MO Center= 4.3D-16, 6.2D-16, 2.0D-15, r^2= 4.3D+00 + MO Center= 7.4D-17, -6.2D-17, 9.7D-17, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.321354 1 Si s 53 -0.321354 2 Si s - 5 -0.308135 1 Si s 55 0.308135 2 Si s - 103 0.159406 3 H s 126 0.159406 4 H s - 149 0.159406 5 H s 172 -0.159406 6 H s - 195 -0.159406 7 H s 218 -0.159406 8 H s - + 5 -0.308100 1 Si s 55 0.308100 2 Si s + 103 0.159395 3 H s 126 0.159395 4 H s + 149 0.159395 5 H s 172 -0.159395 6 H s + 195 -0.159395 7 H s 218 -0.159395 8 H s + Vector 13 Occ=2.000000D+00 E=-4.985240D-01 Symmetry=eu - MO Center= 3.7D-15, -3.5D-13, 2.2D-14, r^2= 4.6D+00 + MO Center= 7.0D-14, 3.0D-14, -2.3D-14, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.249563 1 Si py 61 0.249563 2 Si py - 125 0.154334 4 H s 217 -0.154334 8 H s - + 10 0.234449 1 Si px 60 0.234449 2 Si px + 148 -0.167624 5 H s 194 0.167624 7 H s + Vector 14 Occ=2.000000D+00 E=-4.985240D-01 Symmetry=eu - MO Center= -9.3D-16, -1.3D-16, -5.6D-17, r^2= 4.6D+00 + MO Center= 5.9D-14, 8.6D-15, -1.6D-14, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.249563 1 Si px 60 0.249563 2 Si px - 148 -0.167884 5 H s 194 0.167884 7 H s - + 11 0.234449 1 Si py 61 0.234449 2 Si py + 102 -0.155254 3 H s 171 0.155254 6 H s + Vector 15 Occ=2.000000D+00 E=-4.724466D-01 Symmetry=eg - MO Center= -1.8D-14, 7.0D-14, 3.6D-14, r^2= 4.9D+00 + MO Center= 3.0D-14, -4.2D-14, -6.6D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.249032 1 Si py 61 -0.249032 2 Si py - 125 0.168728 4 H s 217 0.168728 8 H s - + 11 0.250466 1 Si py 61 -0.250466 2 Si py + 125 0.159546 4 H s 217 0.159546 8 H s + Vector 16 Occ=2.000000D+00 E=-4.724466D-01 Symmetry=eg - MO Center= 4.6D-14, -4.3D-14, 8.9D-16, r^2= 4.9D+00 + MO Center= -4.6D-14, 1.6D-14, 7.4D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.249032 1 Si px 60 -0.249032 2 Si px - 148 -0.156446 5 H s 194 -0.156446 7 H s - + 10 0.250466 1 Si px 60 -0.250466 2 Si px + 148 -0.167498 5 H s 194 -0.167498 7 H s + Vector 17 Occ=2.000000D+00 E=-4.021930D-01 Symmetry=a1g - MO Center= 1.5D-13, 7.4D-13, 7.7D-14, r^2= 3.0D+00 + MO Center= -7.7D-14, -4.6D-14, -1.2D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.347069 1 Si pz 62 -0.347069 2 Si pz - 18 0.183876 1 Si pz 68 -0.183876 2 Si pz - - Vector 18 Occ=0.000000D+00 E= 3.247903D-02 Symmetry=a1g - MO Center= -9.1D-14, -1.1D-12, -6.6D-14, r^2= 2.5D+01 + 12 0.347070 1 Si pz 62 -0.347070 2 Si pz + 18 0.183885 1 Si pz 68 -0.183885 2 Si pz + + Vector 18 Occ=0.000000D+00 E= 3.247958D-02 Symmetry=a1g + MO Center= 7.0D-15, -7.0D-15, 5.6D-15, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.510615 1 Si s 56 2.510615 2 Si s - 5 1.006492 1 Si s 55 1.006492 2 Si s - 104 -0.918558 3 H s 127 -0.918558 4 H s - 150 -0.918558 5 H s 173 -0.918558 6 H s - 196 -0.918558 7 H s 219 -0.918558 8 H s - - Vector 19 Occ=0.000000D+00 E= 3.800818D-02 Symmetry=a2u - MO Center= 1.3D-16, 1.0D-15, 2.2D-14, r^2= 3.2D+01 + 6 2.510541 1 Si s 56 2.510541 2 Si s + 5 1.006596 1 Si s 55 1.006596 2 Si s + 104 -0.918544 3 H s 127 -0.918544 4 H s + 150 -0.918544 5 H s 173 -0.918544 6 H s + 196 -0.918544 7 H s 219 -0.918544 8 H s + + Vector 19 Occ=0.000000D+00 E= 3.800766D-02 Symmetry=a2u + MO Center= 3.1D-16, 1.2D-15, 1.4D-15, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.638960 1 Si s 56 -5.638960 2 Si s - 21 -2.167545 1 Si pz 71 -2.167545 2 Si pz - 18 -1.720019 1 Si pz 68 -1.720019 2 Si pz - 34 0.454985 1 Si d 0 84 -0.454985 2 Si d 0 - 103 0.309101 3 H s 126 0.309101 4 H s - - Vector 20 Occ=0.000000D+00 E= 5.456492D-02 Symmetry=eu - MO Center= 2.2D-13, 2.7D-13, 2.2D-15, r^2= 2.5D+01 + 6 5.639012 1 Si s 56 -5.639012 2 Si s + 21 -2.167040 1 Si pz 71 -2.167040 2 Si pz + 18 -1.719844 1 Si pz 68 -1.719844 2 Si pz + 34 0.454894 1 Si d 0 84 -0.454894 2 Si d 0 + 103 0.308876 3 H s 126 0.308876 4 H s + + Vector 20 Occ=0.000000D+00 E= 5.456394D-02 Symmetry=eu + MO Center= 2.8D-15, -2.2D-16, 7.8D-16, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 2.640368 4 H s 219 -2.640368 8 H s - 150 -2.366521 5 H s 196 2.366521 7 H s - 126 1.259461 4 H s 218 -1.259461 8 H s - 149 -1.128835 5 H s 195 1.128835 7 H s - 17 -1.012116 1 Si py 67 -1.012116 2 Si py - - Vector 21 Occ=0.000000D+00 E= 5.456492D-02 Symmetry=eu - MO Center= -3.6D-13, 1.5D-13, -5.3D-13, r^2= 2.5D+01 + 127 2.868266 4 H s 219 -2.868266 8 H s + 150 -1.831253 5 H s 196 1.831253 7 H s + 126 1.367859 4 H s 218 -1.367859 8 H s + 17 -1.199109 1 Si py 67 -1.199109 2 Si py + 104 -1.037012 3 H s 173 1.037012 6 H s + + Vector 21 Occ=0.000000D+00 E= 5.456394D-02 Symmetry=eu + MO Center= -6.8D-12, 1.1D-11, -4.8D-13, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.890728 3 H s 173 -2.890728 6 H s - 150 -1.682522 5 H s 196 1.682522 7 H s - 103 1.378884 3 H s 172 -1.378884 6 H s - 127 -1.208206 4 H s 219 1.208206 8 H s - 16 -1.012116 1 Si px 66 -1.012116 2 Si px - - Vector 22 Occ=0.000000D+00 E= 6.283650D-02 Symmetry=eg - MO Center= 3.9D-13, 1.7D-13, 5.2D-15, r^2= 2.7D+01 + 104 2.713269 3 H s 173 -2.713269 6 H s + 150 -2.254713 5 H s 196 2.254713 7 H s + 103 1.293942 3 H s 172 -1.293942 6 H s + 16 -1.199109 1 Si px 66 -1.199109 2 Si px + 149 -1.075260 5 H s 195 1.075260 7 H s + + Vector 22 Occ=0.000000D+00 E= 6.284075D-02 Symmetry=eg + MO Center= 4.8D-12, -1.2D-11, 3.6D-13, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.197207 4 H s 219 6.197207 8 H s - 20 -5.063239 1 Si py 70 5.063239 2 Si py - 150 -4.077816 5 H s 196 -4.077816 7 H s - 19 -2.397712 1 Si px 69 2.397712 2 Si px - 104 -2.119392 3 H s 173 -2.119392 6 H s - - Vector 23 Occ=0.000000D+00 E= 6.283650D-02 Symmetry=eg - MO Center= 2.3D-14, -1.3D-13, 5.2D-15, r^2= 2.7D+01 + 104 6.292116 3 H s 173 6.292116 6 H s + 19 -4.140130 1 Si px 69 4.140130 2 Si px + 20 3.774358 1 Si py 70 -3.774358 2 Si py + 150 -3.397893 5 H s 196 -3.397893 7 H s + 127 -2.894223 4 H s 219 -2.894223 8 H s + + Vector 23 Occ=0.000000D+00 E= 6.284075D-02 Symmetry=eg + MO Center= 1.7D-12, 7.4D-13, -5.7D-14, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 5.932288 3 H s 173 5.932288 6 H s - 19 -5.063239 1 Si px 69 5.063239 2 Si px - 150 -4.801591 5 H s 196 -4.801591 7 H s - 20 2.397712 1 Si py 70 -2.397712 2 Si py - 16 -1.168459 1 Si px 66 1.168459 2 Si px - - Vector 24 Occ=0.000000D+00 E= 6.548037D-02 Symmetry=a1g - MO Center= -2.3D-13, 1.8D-13, -3.4D-14, r^2= 2.7D+01 + 127 5.594529 4 H s 219 5.594529 8 H s + 150 -5.303735 5 H s 196 -5.303735 7 H s + 20 -4.140130 1 Si py 70 4.140130 2 Si py + 19 -3.774358 1 Si px 69 3.774358 2 Si px + 126 1.024137 4 H s 218 1.024137 8 H s + + Vector 24 Occ=0.000000D+00 E= 6.548016D-02 Symmetry=a1g + MO Center= 3.1D-13, -1.4D-13, 1.6D-14, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.948656 1 Si pz 71 -1.948656 2 Si pz - 5 1.106844 1 Si s 55 1.106844 2 Si s - 6 1.004060 1 Si s 56 1.004060 2 Si s - 34 -0.575365 1 Si d 0 84 -0.575365 2 Si d 0 - 18 0.315557 1 Si pz 68 -0.315557 2 Si pz - - Vector 25 Occ=0.000000D+00 E= 6.977379D-02 Symmetry=eg - MO Center= 2.8D-14, -1.6D-13, 5.8D-13, r^2= 3.0D+01 + 21 1.948663 1 Si pz 71 -1.948663 2 Si pz + 5 1.106720 1 Si s 55 1.106720 2 Si s + 6 1.004097 1 Si s 56 1.004097 2 Si s + 34 -0.575368 1 Si d 0 84 -0.575368 2 Si d 0 + 18 0.315523 1 Si pz 68 -0.315523 2 Si pz + + Vector 25 Occ=0.000000D+00 E= 6.977390D-02 Symmetry=eg + MO Center= 1.3D-14, -3.1D-14, 9.7D-14, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.423204 1 Si px 69 -1.423204 2 Si px - 104 1.169656 3 H s 173 1.169656 6 H s - 150 -1.086406 5 H s 196 -1.086406 7 H s - 103 1.054406 3 H s 172 1.054406 6 H s - 149 -0.979360 5 H s 195 -0.979360 7 H s - - Vector 26 Occ=0.000000D+00 E= 6.977379D-02 Symmetry=eg - MO Center= -6.2D-14, -6.7D-16, -8.4D-14, r^2= 3.0D+01 + 19 1.383466 1 Si px 69 -1.383466 2 Si px + 104 1.209887 3 H s 173 1.209887 6 H s + 103 1.089627 3 H s 172 1.089627 6 H s + 150 -1.032226 5 H s 196 -1.032226 7 H s + 149 -0.929625 5 H s 195 -0.929625 7 H s + + Vector 26 Occ=0.000000D+00 E= 6.977390D-02 Symmetry=eg + MO Center= 1.3D-13, -3.8D-15, -2.1D-15, r^2= 3.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.423204 1 Si py 70 -1.423204 2 Si py - 127 1.302538 4 H s 219 1.302538 8 H s - 126 1.174195 4 H s 218 1.174195 8 H s - 17 -0.751159 1 Si py 67 0.751159 2 Si py - 33 -0.734425 1 Si d -1 83 -0.734425 2 Si d -1 - - Vector 27 Occ=0.000000D+00 E= 8.616442D-02 Symmetry=eu - MO Center= 2.4D-13, 2.5D-13, 6.8D-14, r^2= 2.6D+01 + 20 1.383466 1 Si py 70 -1.383466 2 Si py + 127 1.294484 4 H s 219 1.294484 8 H s + 126 1.165816 4 H s 218 1.165816 8 H s + 150 -0.801101 5 H s 196 -0.801101 7 H s + 17 -0.730949 1 Si py 67 0.730949 2 Si py + + Vector 27 Occ=0.000000D+00 E= 8.615734D-02 Symmetry=eu + MO Center= -8.9D-14, -2.5D-14, -1.2D-14, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 7.769052 4 H s 219 -7.769052 8 H s - 150 -7.722108 5 H s 196 7.722108 7 H s - 20 -3.680922 1 Si py 70 -3.680922 2 Si py - 19 -3.642483 1 Si px 69 -3.642483 2 Si px - 36 0.963999 1 Si d 2 86 -0.963999 2 Si d 2 - - Vector 28 Occ=0.000000D+00 E= 8.616442D-02 Symmetry=eu - MO Center= -1.6D-13, 1.4D-13, 3.6D-13, r^2= 2.6D+01 + 127 8.604922 4 H s 219 -8.604922 8 H s + 150 -6.417328 5 H s 196 6.417328 7 H s + 20 -4.446550 1 Si py 70 -4.446550 2 Si py + 19 -2.655275 1 Si px 69 -2.655275 2 Si px + 104 -2.187594 3 H s 173 2.187594 6 H s + + Vector 28 Occ=0.000000D+00 E= 8.615734D-02 Symmetry=eu + MO Center= 6.7D-14, -2.0D-14, 1.0D-15, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 8.943825 3 H s 173 -8.943825 6 H s - 150 -4.512567 5 H s 196 4.512567 7 H s - 127 -4.431258 4 H s 219 4.431258 8 H s - 19 -3.680922 1 Si px 69 -3.680922 2 Si px - 20 3.642483 1 Si py 70 3.642483 2 Si py - - Vector 29 Occ=0.000000D+00 E= 8.803980D-02 Symmetry=a2u - MO Center= -3.8D-14, 1.0D-13, 4.6D-14, r^2= 3.2D+01 + 104 8.673100 3 H s 173 -8.673100 6 H s + 150 -6.231062 5 H s 196 6.231062 7 H s + 19 -4.446550 1 Si px 69 -4.446550 2 Si px + 20 2.655275 1 Si py 70 2.655275 2 Si py + 127 -2.442038 4 H s 219 2.442038 8 H s + + Vector 29 Occ=0.000000D+00 E= 8.804169D-02 Symmetry=a2u + MO Center= 3.1D-14, -2.8D-14, 7.8D-15, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 7.142022 1 Si pz 71 7.142022 2 Si pz - 104 -5.024370 3 H s 127 -5.024370 4 H s - 150 -5.024370 5 H s 173 5.024370 6 H s - 196 5.024370 7 H s 219 5.024370 8 H s - 5 3.605504 1 Si s 55 -3.605504 2 Si s - - Vector 30 Occ=0.000000D+00 E= 1.271169D-01 Symmetry=a2u - MO Center= 1.1D-14, -1.6D-12, 2.0D-12, r^2= 2.2D+01 + 21 7.141612 1 Si pz 71 7.141612 2 Si pz + 104 -5.024311 3 H s 127 -5.024311 4 H s + 150 -5.024311 5 H s 173 5.024311 6 H s + 196 5.024311 7 H s 219 5.024311 8 H s + 5 3.606267 1 Si s 55 -3.606267 2 Si s + + Vector 30 Occ=0.000000D+00 E= 1.271165D-01 Symmetry=a2u + MO Center= 8.5D-15, -9.5D-14, -9.2D-14, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 10.677427 1 Si s 56 -10.677427 2 Si s - 18 -3.712622 1 Si pz 68 -3.712622 2 Si pz - 21 -2.979779 1 Si pz 71 -2.979779 2 Si pz - 5 -1.296280 1 Si s 55 1.296280 2 Si s - 34 1.182604 1 Si d 0 84 -1.182604 2 Si d 0 - - Vector 31 Occ=0.000000D+00 E= 1.381621D-01 Symmetry=a1g - MO Center= -7.1D-14, 2.9D-13, -1.6D-13, r^2= 1.8D+01 + 6 10.677588 1 Si s 56 -10.677588 2 Si s + 18 -3.712536 1 Si pz 68 -3.712536 2 Si pz + 21 -2.980288 1 Si pz 71 -2.980288 2 Si pz + 5 -1.295954 1 Si s 55 1.295954 2 Si s + 34 1.182513 1 Si d 0 84 -1.182513 2 Si d 0 + + Vector 31 Occ=0.000000D+00 E= 1.381631D-01 Symmetry=a1g + MO Center= 1.8D-12, 1.2D-12, -1.5D-14, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 5.181384 1 Si s 56 5.181384 2 Si s - 5 3.001152 1 Si s 55 3.001152 2 Si s - 103 -1.693471 3 H s 126 -1.693471 4 H s - 149 -1.693471 5 H s 172 -1.693471 6 H s - 195 -1.693471 7 H s 218 -1.693471 8 H s - - Vector 32 Occ=0.000000D+00 E= 1.386129D-01 Symmetry=eu - MO Center= 2.0D-14, -4.5D-13, -6.2D-13, r^2= 1.3D+01 + 6 5.181305 1 Si s 56 5.181305 2 Si s + 5 3.001222 1 Si s 55 3.001222 2 Si s + 103 -1.693460 3 H s 126 -1.693460 4 H s + 149 -1.693460 5 H s 172 -1.693460 6 H s + 195 -1.693460 7 H s 218 -1.693460 8 H s + + Vector 32 Occ=0.000000D+00 E= 1.386089D-01 Symmetry=eu + MO Center= -1.7D-12, -2.3D-12, 5.5D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.567297 4 H s 150 -5.585747 5 H s - 196 5.585747 7 H s 219 -5.567297 8 H s - 19 -2.643465 1 Si px 69 -2.643465 2 Si px - 20 -2.628360 1 Si py 70 -2.628360 2 Si py - 36 1.136302 1 Si d 2 86 -1.136302 2 Si d 2 - - Vector 33 Occ=0.000000D+00 E= 1.386129D-01 Symmetry=eu - MO Center= 3.0D-13, -7.9D-13, 6.7D-16, r^2= 1.3D+01 + 127 6.129599 4 H s 219 -6.129599 8 H s + 150 -4.771678 5 H s 196 4.771678 7 H s + 20 -3.132296 1 Si py 70 -3.132296 2 Si py + 19 -2.020551 1 Si px 69 -2.020551 2 Si px + 104 -1.357922 3 H s 173 1.357922 6 H s + + Vector 33 Occ=0.000000D+00 E= 1.386089D-01 Symmetry=eu + MO Center= -8.0D-13, 5.3D-13, 1.0D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 6.439213 3 H s 173 -6.439213 6 H s - 127 -3.235585 4 H s 219 3.235585 8 H s - 150 -3.203628 5 H s 196 3.203628 7 H s - 20 2.643465 1 Si py 70 2.643465 2 Si py - 19 -2.628360 1 Si px 69 -2.628360 2 Si px - - Vector 34 Occ=0.000000D+00 E= 1.523585D-01 Symmetry=eg - MO Center= -7.3D-14, -3.0D-13, 1.0D-12, r^2= 1.6D+01 + 104 6.293855 3 H s 173 -6.293855 6 H s + 150 -4.322922 5 H s 196 4.322922 7 H s + 19 -3.132296 1 Si px 69 -3.132296 2 Si px + 20 2.020551 1 Si py 70 2.020551 2 Si py + 127 -1.970933 4 H s 219 1.970933 8 H s + + Vector 34 Occ=0.000000D+00 E= 1.523615D-01 Symmetry=eg + MO Center= -3.0D-13, 6.9D-13, -1.3D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 5.099462 4 H s 219 5.099462 8 H s - 20 -4.488945 1 Si py 70 4.488945 2 Si py - 150 -3.751078 5 H s 196 -3.751078 7 H s - 19 -2.614497 1 Si px 69 2.614497 2 Si px - 17 -2.203478 1 Si py 67 2.203478 2 Si py - - Vector 35 Occ=0.000000D+00 E= 1.523585D-01 Symmetry=eg - MO Center= 1.1D-12, -8.1D-13, -9.1D-13, r^2= 1.6D+01 + 127 5.165843 4 H s 219 5.165843 8 H s + 20 -4.621194 1 Si py 70 4.621194 2 Si py + 150 -3.548770 5 H s 196 -3.548770 7 H s + 19 -2.373211 1 Si px 69 2.373211 2 Si px + 17 -2.268092 1 Si py 67 2.268092 2 Si py + + Vector 35 Occ=0.000000D+00 E= 1.523615D-01 Symmetry=eg + MO Center= 1.7D-12, 7.0D-13, 1.9D-13, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 5.109861 3 H s 173 5.109861 6 H s - 19 -4.488945 1 Si px 69 4.488945 2 Si px - 150 -3.722665 5 H s 196 -3.722665 7 H s - 20 2.614497 1 Si py 70 -2.614497 2 Si py - 16 -2.203478 1 Si px 66 2.203478 2 Si px - - Vector 36 Occ=0.000000D+00 E= 1.736692D-01 Symmetry=eu - MO Center= 1.8D-13, -3.1D-14, 2.8D-14, r^2= 1.5D+01 + 104 -5.031384 3 H s 173 -5.031384 6 H s + 19 4.621194 1 Si px 69 -4.621194 2 Si px + 150 3.916119 5 H s 196 3.916119 7 H s + 20 -2.373211 1 Si py 70 2.373211 2 Si py + 16 2.268092 1 Si px 66 -2.268092 2 Si px + + Vector 36 Occ=0.000000D+00 E= 1.736689D-01 Symmetry=eu + MO Center= 4.1D-13, -1.3D-13, -9.5D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.807985 3 H s 173 -2.807985 6 H s - 150 -2.253698 5 H s 196 2.253698 7 H s - 32 1.860039 1 Si d -2 82 -1.860039 2 Si d -2 - 19 -1.703363 1 Si px 69 -1.703363 2 Si px - 16 1.337068 1 Si px 66 1.337068 2 Si px - - Vector 37 Occ=0.000000D+00 E= 1.736692D-01 Symmetry=eu - MO Center= 2.6D-13, 9.7D-13, -1.7D-12, r^2= 1.5D+01 + 104 2.885746 3 H s 173 -2.885746 6 H s + 150 -2.066192 5 H s 196 2.066192 7 H s + 32 1.911749 1 Si d -2 82 -1.911749 2 Si d -2 + 19 -1.620823 1 Si px 69 -1.620823 2 Si px + 16 1.272357 1 Si px 66 1.272357 2 Si px + + Vector 37 Occ=0.000000D+00 E= 1.736689D-01 Symmetry=eu + MO Center= 1.3D-13, -2.3D-13, -4.9D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 2.922364 4 H s 219 -2.922364 8 H s - 150 -1.941209 5 H s 196 1.941209 7 H s - 36 1.860039 1 Si d 2 86 -1.860039 2 Si d 2 - 20 -1.703363 1 Si py 70 -1.703363 2 Si py - 17 1.337068 1 Si py 67 1.337068 2 Si py - - Vector 38 Occ=0.000000D+00 E= 1.862903D-01 Symmetry=a2u - MO Center= 6.6D-14, 3.9D-13, -2.6D-13, r^2= 1.5D+01 + 127 2.859003 4 H s 219 -2.859003 8 H s + 150 -2.139255 5 H s 196 2.139255 7 H s + 36 1.911749 1 Si d 2 86 -1.911749 2 Si d 2 + 20 -1.620823 1 Si py 70 -1.620823 2 Si py + 17 1.272357 1 Si py 67 1.272357 2 Si py + + Vector 38 Occ=0.000000D+00 E= 1.862880D-01 Symmetry=a2u + MO Center= -1.2D-13, 6.1D-14, 7.3D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 6.445466 1 Si s 56 -6.445466 2 Si s - 21 3.325891 1 Si pz 71 3.325891 2 Si pz - 104 -3.342294 3 H s 127 -3.342294 4 H s - 150 -3.342294 5 H s 173 3.342294 6 H s - 196 3.342294 7 H s 219 3.342294 8 H s - - Vector 39 Occ=0.000000D+00 E= 1.871018D-01 Symmetry=a1g - MO Center= -1.2D-13, -1.4D-12, -1.6D-11, r^2= 2.1D+01 + 6 6.445087 1 Si s 56 -6.445087 2 Si s + 21 3.325901 1 Si pz 71 3.325901 2 Si pz + 104 -3.342215 3 H s 127 -3.342215 4 H s + 150 -3.342215 5 H s 173 3.342215 6 H s + 196 3.342215 7 H s 219 3.342215 8 H s + + Vector 39 Occ=0.000000D+00 E= 1.871023D-01 Symmetry=a1g + MO Center= 1.4D-13, 3.6D-13, 1.2D-13, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.408436 1 Si s 55 6.408436 2 Si s - 6 -3.246250 1 Si s 56 -3.246250 2 Si s - 34 -2.001229 1 Si d 0 84 -2.001229 2 Si d 0 - 21 1.668929 1 Si pz 71 -1.668929 2 Si pz - 18 1.069161 1 Si pz 68 -1.069161 2 Si pz - - Vector 40 Occ=0.000000D+00 E= 2.199536D-01 Symmetry=eg - MO Center= -1.2D-12, 7.5D-13, -2.0D-12, r^2= 2.1D+01 + 5 6.408434 1 Si s 55 6.408434 2 Si s + 6 -3.246354 1 Si s 56 -3.246354 2 Si s + 34 -2.001223 1 Si d 0 84 -2.001223 2 Si d 0 + 21 1.668903 1 Si pz 71 -1.668903 2 Si pz + 18 1.069143 1 Si pz 68 -1.069143 2 Si pz + + Vector 40 Occ=0.000000D+00 E= 2.199532D-01 Symmetry=eg + MO Center= 6.2D-13, 1.2D-12, -5.6D-12, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 3.085546 1 Si d 1 85 3.085546 2 Si d 1 - 103 1.685276 3 H s 172 1.685276 6 H s - 149 -1.568502 5 H s 195 -1.568502 7 H s - 19 1.415138 1 Si px 69 -1.415138 2 Si px - 33 1.035823 1 Si d -1 83 1.035823 2 Si d -1 - - Vector 41 Occ=0.000000D+00 E= 2.199536D-01 Symmetry=eg - MO Center= 1.1D-13, 2.0D-12, 9.8D-12, r^2= 2.1D+01 + 35 3.077563 1 Si d 1 85 3.077563 2 Si d 1 + 103 1.691479 3 H s 172 1.691479 6 H s + 149 -1.560355 5 H s 195 -1.560355 7 H s + 19 1.411328 1 Si px 69 -1.411328 2 Si px + 33 1.059398 1 Si d -1 83 1.059398 2 Si d -1 + + Vector 41 Occ=0.000000D+00 E= 2.199532D-01 Symmetry=eg + MO Center= -1.2D-13, 2.5D-12, 1.4D-11, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 3.085546 1 Si d -1 83 3.085546 2 Si d -1 - 126 -1.878569 4 H s 218 -1.878569 8 H s - 20 -1.415138 1 Si py 70 1.415138 2 Si py - 127 -1.122895 4 H s 219 -1.122895 8 H s - 35 -1.035823 1 Si d 1 85 -1.035823 2 Si d 1 - - Vector 42 Occ=0.000000D+00 E= 2.294347D-01 Symmetry=a2u - MO Center= 5.5D-13, 2.4D-12, 4.9D-13, r^2= 1.3D+01 + 33 3.077563 1 Si d -1 83 3.077563 2 Si d -1 + 126 -1.877447 4 H s 218 -1.877447 8 H s + 20 -1.411328 1 Si py 70 1.411328 2 Si py + 127 -1.122473 4 H s 219 -1.122473 8 H s + 35 -1.059398 1 Si d 1 85 -1.059398 2 Si d 1 + + Vector 42 Occ=0.000000D+00 E= 2.294359D-01 Symmetry=a2u + MO Center= 2.7D-14, 6.3D-13, 6.4D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 20.879023 1 Si s 55 -20.879023 2 Si s - 6 -7.085853 1 Si s 56 7.085853 2 Si s - 103 -5.040040 3 H s 126 -5.040040 4 H s - 149 -5.040040 5 H s 172 5.040040 6 H s - 195 5.040040 7 H s 218 5.040040 8 H s - - Vector 43 Occ=0.000000D+00 E= 2.496533D-01 Symmetry=eu - MO Center= -2.2D-13, -2.2D-12, -8.0D-12, r^2= 1.7D+01 + 5 20.877381 1 Si s 55 -20.877381 2 Si s + 6 -7.085442 1 Si s 56 7.085442 2 Si s + 103 -5.039497 3 H s 126 -5.039497 4 H s + 149 -5.039497 5 H s 172 5.039497 6 H s + 195 5.039497 7 H s 218 5.039497 8 H s + + Vector 43 Occ=0.000000D+00 E= 2.496524D-01 Symmetry=eu + MO Center= -4.3D-12, -7.2D-12, -8.7D-12, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 5.413774 4 H s 218 -5.413774 8 H s - 149 -4.530004 5 H s 195 4.530004 7 H s - 17 -3.814483 1 Si py 67 -3.814483 2 Si py - 16 -2.796756 1 Si px 66 -2.796756 2 Si px - 127 2.167182 4 H s 219 -2.167182 8 H s - - Vector 44 Occ=0.000000D+00 E= 2.496533D-01 Symmetry=eu - MO Center= -1.6D-13, -5.2D-13, 8.6D-13, r^2= 1.7D+01 + 126 5.286245 4 H s 218 -5.286245 8 H s + 149 -4.728484 5 H s 195 4.728484 7 H s + 17 -3.650358 1 Si py 67 -3.650358 2 Si py + 16 -3.008054 1 Si px 66 -3.008054 2 Si px + 127 2.116142 4 H s 219 -2.116142 8 H s + + Vector 44 Occ=0.000000D+00 E= 2.496524D-01 Symmetry=eu + MO Center= -4.1D-13, -1.5D-12, 2.2D-12, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 5.741043 3 H s 172 -5.741043 6 H s - 16 -3.814483 1 Si px 66 -3.814483 2 Si px - 149 -3.635889 5 H s 195 3.635889 7 H s - 17 2.796756 1 Si py 67 2.796756 2 Si py - 104 2.298190 3 H s 173 -2.298190 6 H s - - Vector 45 Occ=0.000000D+00 E= 2.604431D-01 Symmetry=a2u - MO Center= 2.4D-13, 4.3D-14, 6.5D-12, r^2= 1.7D+01 + 103 5.782006 3 H s 172 -5.782006 6 H s + 16 -3.650358 1 Si px 66 -3.650358 2 Si px + 149 -3.374038 5 H s 195 3.374038 7 H s + 17 3.008054 1 Si py 67 3.008054 2 Si py + 126 -2.407968 4 H s 218 2.407968 8 H s + + Vector 45 Occ=0.000000D+00 E= 2.604477D-01 Symmetry=a2u + MO Center= 6.9D-15, 1.4D-12, -7.3D-14, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 9.809236 1 Si s 56 -9.809236 2 Si s - 18 -7.143842 1 Si pz 68 -7.143842 2 Si pz - 21 -4.505079 1 Si pz 71 -4.505079 2 Si pz - 34 2.803405 1 Si d 0 84 -2.803405 2 Si d 0 - 103 2.107029 3 H s 126 2.107029 4 H s - - Vector 46 Occ=0.000000D+00 E= 2.756404D-01 Symmetry=a1g - MO Center= 6.6D-13, 2.9D-12, 5.4D-13, r^2= 1.4D+01 + 6 9.808857 1 Si s 56 -9.808857 2 Si s + 18 -7.143458 1 Si pz 68 -7.143458 2 Si pz + 21 -4.505372 1 Si pz 71 -4.505372 2 Si pz + 34 2.803395 1 Si d 0 84 -2.803395 2 Si d 0 + 103 2.106699 3 H s 126 2.106699 4 H s + + Vector 46 Occ=0.000000D+00 E= 2.756387D-01 Symmetry=a1g + MO Center= -3.4D-12, -4.3D-12, -1.6D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 13.677652 1 Si s 55 13.677652 2 Si s - 6 -3.865189 1 Si s 56 -3.865189 2 Si s - 103 -3.666637 3 H s 126 -3.666637 4 H s - 149 -3.666637 5 H s 172 -3.666637 6 H s - 195 -3.666637 7 H s 218 -3.666637 8 H s - + 5 13.678519 1 Si s 55 13.678519 2 Si s + 6 -3.865224 1 Si s 56 -3.865224 2 Si s + 103 -3.666936 3 H s 126 -3.666936 4 H s + 149 -3.666936 5 H s 172 -3.666936 6 H s + 195 -3.666936 7 H s 218 -3.666936 8 H s + Vector 47 Occ=0.000000D+00 E= 2.911262D-01 Symmetry=a1u - MO Center= 8.3D-13, 9.2D-13, 1.3D-15, r^2= 1.2D+01 + MO Center= -2.8D-14, -1.9D-13, 5.6D-17, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 1.236565 4 H px 158 1.236565 5 H py - 204 1.236565 7 H py 226 1.236565 8 H px + 134 1.236564 4 H px 158 1.236564 5 H py + 204 1.236564 7 H py 226 1.236564 8 H px 111 -0.905228 3 H px 112 -0.905228 3 H py 180 -0.905228 6 H px 181 -0.905228 6 H py 44 -0.346516 1 Si f -3 50 -0.346516 1 Si f 3 - - Vector 48 Occ=0.000000D+00 E= 2.928458D-01 Symmetry=eg - MO Center= 2.8D-13, -1.7D-13, -4.3D-13, r^2= 1.5D+01 + + Vector 48 Occ=0.000000D+00 E= 2.928478D-01 Symmetry=eg + MO Center= -5.2D-13, 4.0D-15, -3.3D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 7.951232 1 Si py 67 -7.951232 2 Si py - 126 -6.901276 4 H s 218 -6.901276 8 H s - 149 3.737362 5 H s 195 3.737362 7 H s - 103 3.163914 3 H s 172 3.163914 6 H s - 127 -2.842113 4 H s 219 -2.842113 8 H s - - Vector 49 Occ=0.000000D+00 E= 2.928458D-01 Symmetry=eg - MO Center= -1.3D-12, -7.4D-14, 8.1D-14, r^2= 1.5D+01 + 17 7.578578 1 Si py 67 -7.578578 2 Si py + 126 -6.808216 4 H s 218 -6.808216 8 H s + 149 4.422225 5 H s 195 4.422225 7 H s + 16 3.501318 1 Si px 66 -3.501318 2 Si px + 127 -2.803805 4 H s 219 -2.803805 8 H s + + Vector 49 Occ=0.000000D+00 E= 2.928478D-01 Symmetry=eg + MO Center= 2.3D-12, 5.3D-13, -2.5D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 7.951232 1 Si px 66 -7.951232 2 Si px - 103 -6.142220 3 H s 172 -6.142220 6 H s - 149 5.811140 5 H s 195 5.811140 7 H s - 17 -2.544687 1 Si py 67 2.544687 2 Si py - 104 -2.529516 3 H s 173 -2.529516 6 H s - - Vector 50 Occ=0.000000D+00 E= 2.934380D-01 Symmetry=eu - MO Center= 6.4D-12, 1.3D-12, 3.7D-12, r^2= 1.6D+01 + 16 7.578578 1 Si px 66 -7.578578 2 Si px + 103 -6.483898 3 H s 172 -6.483898 6 H s + 149 5.308278 5 H s 195 5.308278 7 H s + 17 -3.501318 1 Si py 67 3.501318 2 Si py + 104 -2.670242 3 H s 173 -2.670242 6 H s + + Vector 50 Occ=0.000000D+00 E= 2.934333D-01 Symmetry=eu + MO Center= 5.6D-14, -5.3D-13, -2.1D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 6.192888 4 H s 219 -6.192888 8 H s - 150 -6.034918 5 H s 196 6.034918 7 H s - 36 3.441480 1 Si d 2 86 -3.441480 2 Si d 2 - 126 3.162884 4 H s 218 -3.162884 8 H s - 20 -3.076438 1 Si py 70 -3.076438 2 Si py - - Vector 51 Occ=0.000000D+00 E= 2.934380D-01 Symmetry=eu - MO Center= -1.4D-11, 7.6D-12, 3.9D-12, r^2= 1.6D+01 + 127 6.565981 4 H s 219 -6.565981 8 H s + 150 -5.532445 5 H s 196 5.532445 7 H s + 20 -3.417841 1 Si py 36 3.405317 1 Si d 2 + 70 -3.417841 2 Si py 86 -3.405317 2 Si d 2 + 126 3.353437 4 H s 218 -3.353437 8 H s + + Vector 51 Occ=0.000000D+00 E= 2.934333D-01 Symmetry=eu + MO Center= -1.1D-13, -5.6D-13, 2.3D-12, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 7.059728 3 H s 173 -7.059728 6 H s - 150 -3.666670 5 H s 196 3.666670 7 H s - 103 3.605604 3 H s 172 -3.605604 6 H s - 32 3.441480 1 Si d -2 82 -3.441480 2 Si d -2 - 127 -3.393058 4 H s 219 3.393058 8 H s - - Vector 52 Occ=0.000000D+00 E= 3.008855D-01 Symmetry=a1g - MO Center= -3.9D-12, -2.2D-11, -9.9D-13, r^2= 1.5D+01 + 104 6.985029 3 H s 173 -6.985029 6 H s + 150 -4.387583 5 H s 196 4.387583 7 H s + 103 3.567457 3 H s 172 -3.567457 6 H s + 19 -3.417841 1 Si px 32 3.405317 1 Si d -2 + 69 -3.417841 2 Si px 82 -3.405317 2 Si d -2 + + Vector 52 Occ=0.000000D+00 E= 3.008856D-01 Symmetry=a1g + MO Center= 3.3D-12, 4.5D-12, -1.0D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 14.351481 1 Si s 55 14.351481 2 Si s - 103 -5.124507 3 H s 126 -5.124507 4 H s - 149 -5.124507 5 H s 172 -5.124507 6 H s - 195 -5.124507 7 H s 218 -5.124507 8 H s - 34 -3.228800 1 Si d 0 84 -3.228800 2 Si d 0 - - Vector 53 Occ=0.000000D+00 E= 3.088196D-01 Symmetry=eg - MO Center= 9.3D-12, 2.9D-12, 2.6D-12, r^2= 1.2D+01 + 5 14.351170 1 Si s 55 14.351170 2 Si s + 103 -5.124423 3 H s 126 -5.124423 4 H s + 149 -5.124423 5 H s 172 -5.124423 6 H s + 195 -5.124423 7 H s 218 -5.124423 8 H s + 34 -3.228781 1 Si d 0 84 -3.228781 2 Si d 0 + + Vector 53 Occ=0.000000D+00 E= 3.088201D-01 Symmetry=eg + MO Center= -2.5D-14, 2.8D-13, 1.3D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -1.938306 3 H s 173 -1.938306 6 H s - 19 1.779094 1 Si px 69 -1.779094 2 Si px - 32 -1.720973 1 Si d -2 82 -1.720973 2 Si d -2 - 150 1.661767 5 H s 196 1.661767 7 H s - 134 1.356539 4 H px 226 -1.356539 8 H px - - Vector 54 Occ=0.000000D+00 E= 3.088196D-01 Symmetry=eg - MO Center= 6.1D-13, 9.0D-12, -8.2D-12, r^2= 1.2D+01 + 104 -1.904776 3 H s 173 -1.904776 6 H s + 19 1.807465 1 Si px 69 -1.807465 2 Si px + 150 1.711912 5 H s 196 1.711912 7 H s + 32 -1.691099 1 Si d -2 82 -1.691099 2 Si d -2 + 134 1.349148 4 H px 226 -1.349148 8 H px + + Vector 54 Occ=0.000000D+00 E= 3.088201D-01 Symmetry=eg + MO Center= -2.3D-13, 4.4D-13, 1.4D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 2.078503 4 H s 219 2.078503 8 H s - 20 -1.779094 1 Si py 70 1.779094 2 Si py - 36 1.720973 1 Si d 2 86 1.720973 2 Si d 2 - 135 1.285566 4 H py 227 -1.285566 8 H py - 150 -1.278741 5 H s 196 -1.278741 7 H s - + 127 2.088096 4 H s 219 2.088096 8 H s + 20 -1.807465 1 Si py 70 1.807465 2 Si py + 36 1.691099 1 Si d 2 86 1.691099 2 Si d 2 + 135 1.276885 4 H py 227 -1.276885 8 H py + 111 -1.262944 3 H px 180 1.262944 6 H px + Vector 55 Occ=0.000000D+00 E= 3.258455D-01 Symmetry=a2g - MO Center= 3.2D-13, 1.7D-12, 8.3D-15, r^2= 1.4D+01 + MO Center= -5.2D-13, 4.9D-13, -2.6D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 1.595522 4 H px 158 1.595522 5 H py @@ -1966,219 +2014,219 @@ File balance: exchanges= 1 moved= 213 time= 2.3 111 -1.168003 3 H px 112 -1.168003 3 H py 180 1.168003 6 H px 181 1.168003 6 H py 44 -0.687615 1 Si f -3 50 -0.687615 1 Si f 3 - - Vector 56 Occ=0.000000D+00 E= 3.409816D-01 Symmetry=eu - MO Center= -1.5D-13, -1.8D-13, 1.6D-13, r^2= 1.3D+01 + + Vector 56 Occ=0.000000D+00 E= 3.409812D-01 Symmetry=eu + MO Center= -4.6D-14, -2.0D-13, 1.5D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 3.544066 3 H s 173 -3.544066 6 H s - 32 3.413836 1 Si d -2 82 -3.413836 2 Si d -2 - 150 -2.691863 5 H s 196 2.691863 7 H s - 19 -2.059608 1 Si px 69 -2.059608 2 Si px - 134 -1.927516 4 H px 226 -1.927516 8 H px - - Vector 57 Occ=0.000000D+00 E= 3.409816D-01 Symmetry=eu - MO Center= -1.7D-13, -5.2D-13, -1.4D-13, r^2= 1.3D+01 + 150 -3.277942 5 H s 196 3.277942 7 H s + 104 3.124056 3 H s 173 -3.124056 6 H s + 32 3.009464 1 Si d -2 82 -3.009464 2 Si d -2 + 19 -2.282857 1 Si px 69 -2.282857 2 Si px + 36 1.908689 1 Si d 2 86 -1.908689 2 Si d 2 + + Vector 57 Occ=0.000000D+00 E= 3.409812D-01 Symmetry=eu + MO Center= -8.0D-14, -5.0D-13, 1.8D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.600315 4 H s 219 -3.600315 8 H s - 36 3.413836 1 Si d 2 86 -3.413836 2 Si d 2 - 150 -2.538187 5 H s 196 2.538187 7 H s - 20 -2.059608 1 Si py 70 -2.059608 2 Si py - 111 -1.597820 3 H px 180 -1.597820 6 H px - - Vector 58 Occ=0.000000D+00 E= 3.461409D-01 Symmetry=eg - MO Center= -8.4D-14, -2.0D-13, 9.6D-13, r^2= 1.4D+01 + 127 3.696195 4 H s 219 -3.696195 8 H s + 36 3.009464 1 Si d 2 86 -3.009464 2 Si d 2 + 20 -2.282857 1 Si py 70 -2.282857 2 Si py + 104 -1.981367 3 H s 173 1.981367 6 H s + 32 -1.908689 1 Si d -2 82 1.908689 2 Si d -2 + + Vector 58 Occ=0.000000D+00 E= 3.461427D-01 Symmetry=eg + MO Center= 5.6D-14, 2.7D-13, -3.0D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.348367 1 Si py 67 -4.348367 2 Si py - 126 -3.520902 4 H s 218 -3.520902 8 H s - 127 -3.482150 4 H s 219 -3.482150 8 H s - 20 3.280938 1 Si py 70 -3.280938 2 Si py - 149 2.615158 5 H s 195 2.615158 7 H s - - Vector 59 Occ=0.000000D+00 E= 3.461409D-01 Symmetry=eg - MO Center= 7.7D-13, 2.3D-13, 6.0D-14, r^2= 1.4D+01 + 16 4.255097 1 Si px 66 -4.255097 2 Si px + 149 3.484097 5 H s 195 3.484097 7 H s + 150 3.445922 5 H s 196 3.445922 7 H s + 19 3.210685 1 Si px 69 -3.210685 2 Si px + 17 2.728972 1 Si py 67 -2.728972 2 Si py + + Vector 59 Occ=0.000000D+00 E= 3.461427D-01 Symmetry=eg + MO Center= 3.6D-13, 6.0D-13, 2.2D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.348367 1 Si px 66 -4.348367 2 Si px - 103 -3.542656 3 H s 172 -3.542656 6 H s - 104 -3.503665 3 H s 173 -3.503665 6 H s - 19 3.280938 1 Si px 69 -3.280938 2 Si px - 17 -2.577615 1 Si py 67 2.577615 2 Si py - - Vector 60 Occ=0.000000D+00 E= 4.130148D-01 Symmetry=a2u - MO Center= 2.6D-13, -9.6D-13, 7.2D-13, r^2= 1.3D+01 + 17 4.255097 1 Si py 67 -4.255097 2 Si py + 103 3.572396 3 H s 172 3.572396 6 H s + 104 3.533253 3 H s 173 3.533253 6 H s + 20 3.210685 1 Si py 70 -3.210685 2 Si py + 16 -2.728972 1 Si px 66 2.728972 2 Si px + + Vector 60 Occ=0.000000D+00 E= 4.130176D-01 Symmetry=a2u + MO Center= -1.9D-13, -5.9D-13, -5.9D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 27.214769 1 Si s 55 -27.214769 2 Si s - 18 11.324200 1 Si pz 68 11.324200 2 Si pz - 103 -10.488990 3 H s 126 -10.488990 4 H s - 149 -10.488990 5 H s 172 10.488990 6 H s - 195 10.488990 7 H s 218 10.488990 8 H s - - Vector 61 Occ=0.000000D+00 E= 4.258579D-01 Symmetry=a2u - MO Center= 1.7D-14, -9.4D-13, 4.1D-12, r^2= 1.4D+01 + 5 27.204615 1 Si s 55 -27.204615 2 Si s + 18 11.324878 1 Si pz 68 11.324878 2 Si pz + 103 -10.486385 3 H s 126 -10.486385 4 H s + 149 -10.486385 5 H s 172 10.486385 6 H s + 195 10.486385 7 H s 218 10.486385 8 H s + + Vector 61 Occ=0.000000D+00 E= 4.258630D-01 Symmetry=a2u + MO Center= 2.4D-13, -8.2D-13, 8.8D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 34.712079 1 Si s 55 -34.712079 2 Si s - 103 -8.420217 3 H s 126 -8.420217 4 H s - 149 -8.420217 5 H s 172 8.420217 6 H s - 195 8.420217 7 H s 218 8.420217 8 H s - 6 -6.955853 1 Si s 56 6.955853 2 Si s - - Vector 62 Occ=0.000000D+00 E= 4.314738D-01 Symmetry=eg - MO Center= -5.1D-13, -8.7D-13, -9.8D-13, r^2= 1.2D+01 + 5 34.718007 1 Si s 55 -34.718007 2 Si s + 103 -8.422556 3 H s 126 -8.422556 4 H s + 149 -8.422556 5 H s 172 8.422556 6 H s + 195 8.422556 7 H s 218 8.422556 8 H s + 6 -6.957499 1 Si s 56 6.957499 2 Si s + + Vector 62 Occ=0.000000D+00 E= 4.314733D-01 Symmetry=eg + MO Center= -1.9D-14, -2.0D-13, -4.4D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 7.676767 1 Si py 67 -7.676767 2 Si py - 103 5.267780 3 H s 172 5.267780 6 H s - 126 -4.544608 4 H s 218 -4.544608 8 H s - 16 -3.144494 1 Si px 66 3.144494 2 Si px - 158 -3.072250 5 H py 204 3.072250 7 H py - - Vector 63 Occ=0.000000D+00 E= 4.314738D-01 Symmetry=eg - MO Center= -3.0D-13, -2.2D-13, 6.7D-13, r^2= 1.2D+01 + 17 8.222354 1 Si py 67 -8.222354 2 Si py + 126 -5.664084 4 H s 218 -5.664084 8 H s + 103 3.466117 3 H s 172 3.466117 6 H s + 158 -2.742111 5 H py 204 2.742111 7 H py + 149 2.197966 5 H s 195 2.197966 7 H s + + Vector 63 Occ=0.000000D+00 E= 4.314733D-01 Symmetry=eg + MO Center= 6.6D-14, 7.1D-15, -5.1D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 7.676767 1 Si px 66 -7.676767 2 Si px - 149 5.665185 5 H s 195 5.665185 7 H s - 126 -3.458878 4 H s 218 -3.458878 8 H s - 17 3.144494 1 Si py 67 -3.144494 2 Si py - 112 -2.315943 3 H py 181 2.315943 6 H py - - Vector 64 Occ=0.000000D+00 E= 4.348322D-01 Symmetry=a1g - MO Center= -7.1D-15, -5.3D-13, 3.7D-12, r^2= 1.3D+01 + 16 8.222354 1 Si px 66 -8.222354 2 Si px + 149 5.271324 5 H s 195 5.271324 7 H s + 103 -4.539157 3 H s 172 -4.539157 6 H s + 134 -3.012560 4 H px 226 3.012560 8 H px + 112 -1.866189 3 H py 181 1.866189 6 H py + + Vector 64 Occ=0.000000D+00 E= 4.348312D-01 Symmetry=a1g + MO Center= 1.3D-12, 1.5D-12, 1.8D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 20.785046 1 Si s 55 20.785046 2 Si s - 18 7.793462 1 Si pz 68 -7.793462 2 Si pz - 103 -6.127709 3 H s 126 -6.127709 4 H s - 149 -6.127709 5 H s 172 -6.127709 6 H s - 195 -6.127709 7 H s 218 -6.127709 8 H s - - Vector 65 Occ=0.000000D+00 E= 4.406532D-01 Symmetry=eu - MO Center= 1.6D-14, 4.2D-13, -1.8D-13, r^2= 1.4D+01 + 5 20.785337 1 Si s 55 20.785337 2 Si s + 18 7.793542 1 Si pz 68 -7.793542 2 Si pz + 103 -6.127835 3 H s 126 -6.127835 4 H s + 149 -6.127835 5 H s 172 -6.127835 6 H s + 195 -6.127835 7 H s 218 -6.127835 8 H s + + Vector 65 Occ=0.000000D+00 E= 4.406529D-01 Symmetry=eu + MO Center= -1.1D-13, 4.3D-13, -2.0D-12, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 2.963278 3 H pz 182 2.963278 6 H pz - 32 2.658311 1 Si d -2 82 -2.658311 2 Si d -2 - 158 2.262352 5 H py 204 2.262352 7 H py - 17 -2.237788 1 Si py 67 -2.237788 2 Si py - 134 -2.219714 4 H px 226 -2.219714 8 H px - - Vector 66 Occ=0.000000D+00 E= 4.406532D-01 Symmetry=eu - MO Center= 2.1D-13, 2.3D-13, -2.1D-14, r^2= 1.4D+01 + 113 2.947062 3 H pz 182 2.947062 6 H pz + 32 2.643735 1 Si d -2 82 -2.643735 2 Si d -2 + 16 2.424462 1 Si px 66 2.424462 2 Si px + 134 -2.374629 4 H px 226 -2.374629 8 H px + 158 2.082893 5 H py 204 2.082893 7 H py + + Vector 66 Occ=0.000000D+00 E= 4.406529D-01 Symmetry=eu + MO Center= 2.1D-13, 1.0D-13, -7.4D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 2.658311 1 Si d 2 86 -2.658311 2 Si d 2 - 159 -2.589143 5 H pz 205 -2.589143 7 H pz - 136 2.543405 4 H pz 228 2.543405 8 H pz - 16 2.237788 1 Si px 66 2.237788 2 Si px - 17 2.169758 1 Si py 67 2.169758 2 Si py - - Vector 67 Occ=0.000000D+00 E= 4.983918D-01 Symmetry=a1g - MO Center= -2.2D-14, -3.2D-15, -5.2D-13, r^2= 9.9D+00 + 136 2.708703 4 H pz 228 2.708703 8 H pz + 36 2.643735 1 Si d 2 86 -2.643735 2 Si d 2 + 17 2.424462 1 Si py 67 2.424462 2 Si py + 159 -2.395758 5 H pz 205 -2.395758 7 H pz + 16 1.958988 1 Si px 66 1.958988 2 Si px + + Vector 67 Occ=0.000000D+00 E= 4.983928D-01 Symmetry=a1g + MO Center= -5.6D-14, -3.9D-14, 7.0D-15, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 4.212609 1 Si s 55 4.212609 2 Si s - 6 3.858325 1 Si s 56 3.858325 2 Si s - 103 -3.007593 3 H s 126 -3.007593 4 H s - 149 -3.007593 5 H s 172 -3.007593 6 H s - 195 -3.007593 7 H s 218 -3.007593 8 H s - - Vector 68 Occ=0.000000D+00 E= 5.128687D-01 Symmetry=a2u - MO Center= 4.0D-14, 1.7D-13, 6.4D-13, r^2= 1.3D+01 + 5 4.212478 1 Si s 55 4.212478 2 Si s + 6 3.858377 1 Si s 56 3.858377 2 Si s + 103 -3.007556 3 H s 126 -3.007556 4 H s + 149 -3.007556 5 H s 172 -3.007556 6 H s + 195 -3.007556 7 H s 218 -3.007556 8 H s + + Vector 68 Occ=0.000000D+00 E= 5.128666D-01 Symmetry=a2u + MO Center= -2.8D-14, 3.8D-14, 1.2D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 13.300747 1 Si s 55 -13.300747 2 Si s - 6 9.953099 1 Si s 56 -9.953099 2 Si s - 18 -8.700924 1 Si pz 68 -8.700924 2 Si pz - 103 -2.057951 3 H s 126 -2.057951 4 H s - 149 -2.057951 5 H s 172 2.057951 6 H s - - Vector 69 Occ=0.000000D+00 E= 5.317111D-01 Symmetry=eg - MO Center= 4.2D-13, -9.4D-13, -2.0D-12, r^2= 1.1D+01 + 5 13.300001 1 Si s 55 -13.300001 2 Si s + 6 9.953042 1 Si s 56 -9.953042 2 Si s + 18 -8.700704 1 Si pz 68 -8.700704 2 Si pz + 103 -2.057883 3 H s 126 -2.057883 4 H s + 149 -2.057883 5 H s 172 2.057883 6 H s + + Vector 69 Occ=0.000000D+00 E= 5.317108D-01 Symmetry=eg + MO Center= 3.2D-14, -6.7D-14, -3.1D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 9.305305 1 Si py 67 -9.305305 2 Si py - 126 -3.293565 4 H s 218 -3.293565 8 H s - 103 3.146221 3 H s 172 3.146221 6 H s - 16 -2.102258 1 Si px 66 2.102258 2 Si px - 33 -1.734639 1 Si d -1 83 -1.734639 2 Si d -1 - - Vector 70 Occ=0.000000D+00 E= 5.317111D-01 Symmetry=eg - MO Center= -6.4D-14, -5.9D-14, 4.6D-13, r^2= 1.1D+01 + 17 8.490600 1 Si py 67 -8.490600 2 Si py + 16 4.349548 1 Si px 66 -4.349548 2 Si px + 126 -3.637968 4 H s 218 -3.637968 8 H s + 149 2.495850 5 H s 195 2.495850 7 H s + 33 -1.582758 1 Si d -1 83 -1.582758 2 Si d -1 + + Vector 70 Occ=0.000000D+00 E= 5.317108D-01 Symmetry=eg + MO Center= -2.4D-14, 4.7D-15, -5.8D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 9.305305 1 Si px 66 -9.305305 2 Si px - 149 3.718012 5 H s 195 3.718012 7 H s - 17 2.102258 1 Si py 67 -2.102258 2 Si py - 103 -1.986610 3 H s 172 -1.986610 6 H s - 35 1.734639 1 Si d 1 85 1.734639 2 Si d 1 - - Vector 71 Occ=0.000000D+00 E= 5.462286D-01 Symmetry=eu - MO Center= -1.3D-13, 6.1D-14, 5.1D-13, r^2= 9.4D+00 + 16 8.490600 1 Si px 66 -8.490600 2 Si px + 17 -4.349548 1 Si py 67 4.349548 2 Si py + 103 -3.541361 3 H s 172 -3.541361 6 H s + 149 2.759784 5 H s 195 2.759784 7 H s + 35 1.582758 1 Si d 1 85 1.582758 2 Si d 1 + + Vector 71 Occ=0.000000D+00 E= 5.462285D-01 Symmetry=eu + MO Center= -1.5D-14, -2.5D-14, 1.3D-13, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.436868 1 Si px 66 4.436868 2 Si px - 103 -3.135497 3 H s 172 3.135497 6 H s - 17 -2.593428 1 Si py 67 -2.593428 2 Si py - 149 2.279769 5 H s 195 -2.279769 7 H s - 134 -1.694616 4 H px 226 -1.694616 8 H px - - Vector 72 Occ=0.000000D+00 E= 5.462286D-01 Symmetry=eu - MO Center= -2.8D-14, -1.1D-14, 1.7D-12, r^2= 9.4D+00 + 16 5.137063 1 Si px 66 5.137063 2 Si px + 149 3.105266 5 H s 195 -3.105266 7 H s + 103 -2.358015 3 H s 172 2.358015 6 H s + 134 -1.733207 4 H px 226 -1.733207 8 H px + 35 -1.523575 1 Si d 1 85 1.523575 2 Si d 1 + + Vector 72 Occ=0.000000D+00 E= 5.462285D-01 Symmetry=eu + MO Center= -5.1D-14, 2.3D-14, -2.9D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.436868 1 Si py 67 4.436868 2 Si py - 126 -3.126505 4 H s 218 3.126505 8 H s - 16 2.593428 1 Si px 66 2.593428 2 Si px - 149 2.304335 5 H s 195 -2.304335 7 H s - 33 1.315916 1 Si d -1 83 -1.315916 2 Si d -1 - - Vector 73 Occ=0.000000D+00 E= 5.566175D-01 Symmetry=a1g - MO Center= 5.6D-14, 4.6D-13, 2.2D-13, r^2= 9.6D+00 + 17 5.137063 1 Si py 67 5.137063 2 Si py + 126 -3.154227 4 H s 218 3.154227 8 H s + 103 2.224252 3 H s 172 -2.224252 6 H s + 158 -1.709151 5 H py 204 -1.709151 7 H py + 33 1.523575 1 Si d -1 83 -1.523575 2 Si d -1 + + Vector 73 Occ=0.000000D+00 E= 5.566158D-01 Symmetry=a1g + MO Center= 4.5D-13, 6.2D-13, -5.8D-13, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 13.948579 1 Si s 55 13.948579 2 Si s - 103 -4.899808 3 H s 126 -4.899808 4 H s - 149 -4.899808 5 H s 172 -4.899808 6 H s - 195 -4.899808 7 H s 218 -4.899808 8 H s - 18 2.304559 1 Si pz 68 -2.304559 2 Si pz - - Vector 74 Occ=0.000000D+00 E= 5.598991D-01 Symmetry=a2u - MO Center= -9.7D-14, -2.1D-14, 1.9D-13, r^2= 9.8D+00 + 5 13.948976 1 Si s 55 13.948976 2 Si s + 103 -4.899970 3 H s 126 -4.899970 4 H s + 149 -4.899970 5 H s 172 -4.899970 6 H s + 195 -4.899970 7 H s 218 -4.899970 8 H s + 18 2.304664 1 Si pz 68 -2.304664 2 Si pz + + Vector 74 Occ=0.000000D+00 E= 5.599019D-01 Symmetry=a2u + MO Center= 9.9D-14, -8.7D-14, 4.2D-14, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 12.936588 1 Si s 55 -12.936588 2 Si s - 18 -6.400551 1 Si pz 68 -6.400551 2 Si pz - 34 2.782810 1 Si d 0 84 -2.782810 2 Si d 0 - 21 -2.590419 1 Si pz 71 -2.590419 2 Si pz - 24 1.820580 1 Si d 0 74 -1.820580 2 Si d 0 - - Vector 75 Occ=0.000000D+00 E= 5.958019D-01 Symmetry=eg - MO Center= -4.5D-13, -1.1D-12, -2.3D-12, r^2= 8.2D+00 + 5 12.936574 1 Si s 55 -12.936574 2 Si s + 18 -6.401006 1 Si pz 68 -6.401006 2 Si pz + 34 2.782898 1 Si d 0 84 -2.782898 2 Si d 0 + 21 -2.590595 1 Si pz 71 -2.590595 2 Si pz + 24 1.820635 1 Si d 0 74 -1.820635 2 Si d 0 + + Vector 75 Occ=0.000000D+00 E= 5.958022D-01 Symmetry=eg + MO Center= -3.7D-14, -1.8D-14, 4.5D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.709907 3 H s 172 2.709907 6 H s - 149 -2.514696 5 H s 195 -2.514696 7 H s - 35 1.789359 1 Si d 1 85 1.789359 2 Si d 1 - 113 1.359786 3 H pz 182 -1.359786 6 H pz - 159 -1.261833 5 H pz 205 1.261833 7 H pz - - Vector 76 Occ=0.000000D+00 E= 5.958019D-01 Symmetry=eg - MO Center= -8.5D-13, -2.7D-12, 4.4D-12, r^2= 8.2D+00 + 103 2.644357 3 H s 172 2.644357 6 H s + 149 -2.589987 5 H s 195 -2.589987 7 H s + 35 1.815669 1 Si d 1 85 1.815669 2 Si d 1 + 113 1.327016 3 H pz 182 -1.327016 6 H pz + 159 -1.299731 5 H pz 205 1.299731 7 H pz + + Vector 76 Occ=0.000000D+00 E= 5.958022D-01 Symmetry=eg + MO Center= -2.5D-14, -7.2D-14, 5.8D-14, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 3.016426 4 H s 218 3.016426 8 H s - 33 -1.789359 1 Si d -1 83 -1.789359 2 Si d -1 - 149 -1.677270 5 H s 195 -1.677270 7 H s - 136 1.513592 4 H pz 228 -1.513592 8 H pz - 103 -1.339156 3 H s 172 -1.339156 6 H s - - Vector 77 Occ=0.000000D+00 E= 6.018484D-01 Symmetry=a1u - MO Center= -1.2D-13, -3.0D-13, -1.8D-14, r^2= 7.4D+00 + 126 3.022050 4 H s 218 3.022050 8 H s + 33 -1.815669 1 Si d -1 83 -1.815669 2 Si d -1 + 149 -1.558111 5 H s 195 -1.558111 7 H s + 136 1.516553 4 H pz 228 -1.516553 8 H pz + 103 -1.463939 3 H s 172 -1.463939 6 H s + + Vector 77 Occ=0.000000D+00 E= 6.018485D-01 Symmetry=a1u + MO Center= 1.5D-13, -6.5D-14, 1.0D-13, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 1.281780 4 H px 158 1.281780 5 H py @@ -2186,119 +2234,119 @@ File balance: exchanges= 1 moved= 213 time= 2.3 44 -1.029595 1 Si f -3 50 -1.029595 1 Si f 3 94 -1.029595 2 Si f -3 100 -1.029595 2 Si f 3 111 -0.938328 3 H px 112 -0.938328 3 H py - - Vector 78 Occ=0.000000D+00 E= 6.108573D-01 Symmetry=eu - MO Center= 9.2D-14, 1.7D-12, -3.5D-12, r^2= 1.0D+01 + + Vector 78 Occ=0.000000D+00 E= 6.108576D-01 Symmetry=eu + MO Center= -7.7D-14, 9.0D-14, -2.2D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 4.646667 1 Si d 2 86 -4.646667 2 Si d 2 - 126 4.171922 4 H s 218 -4.171922 8 H s - 149 -3.520818 5 H s 195 3.520818 7 H s - 127 3.238511 4 H s 219 -3.238511 8 H s - 150 -2.733082 5 H s 196 2.733082 7 H s - - Vector 79 Occ=0.000000D+00 E= 6.108573D-01 Symmetry=eu - MO Center= 5.3D-13, 8.4D-13, 9.3D-13, r^2= 1.0D+01 + 36 4.646108 1 Si d 2 86 -4.646108 2 Si d 2 + 126 4.173273 4 H s 218 -4.173273 8 H s + 149 -3.518657 5 H s 195 3.518657 7 H s + 127 3.239460 4 H s 219 -3.239460 8 H s + 150 -2.731321 5 H s 196 2.731321 7 H s + + Vector 79 Occ=0.000000D+00 E= 6.108576D-01 Symmetry=eu + MO Center= -1.8D-15, 2.4D-13, 2.4D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 4.646667 1 Si d -2 82 -4.646667 2 Si d -2 - 103 4.441405 3 H s 172 -4.441405 6 H s - 104 3.447701 3 H s 173 -3.447701 6 H s - 134 -2.868913 4 H px 226 -2.868913 8 H px - 149 -2.784575 5 H s 195 2.784575 7 H s - - Vector 80 Occ=0.000000D+00 E= 6.184151D-01 Symmetry=a1g - MO Center= 2.7D-14, 3.0D-14, 5.1D-13, r^2= 1.0D+01 + 32 4.646108 1 Si d -2 82 -4.646108 2 Si d -2 + 103 4.440937 3 H s 172 -4.440937 6 H s + 104 3.447232 3 H s 173 -3.447232 6 H s + 134 -2.869508 4 H px 226 -2.869508 8 H px + 149 -2.787383 5 H s 195 2.787383 7 H s + + Vector 80 Occ=0.000000D+00 E= 6.184154D-01 Symmetry=a1g + MO Center= 2.6D-14, 2.3D-14, 9.7D-17, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 5.214343 1 Si pz 68 -5.214343 2 Si pz - 5 4.665540 1 Si s 55 4.665540 2 Si s - 6 -3.240594 1 Si s 56 -3.240594 2 Si s - 113 -1.915491 3 H pz 136 -1.915491 4 H pz - 159 -1.915491 5 H pz 182 1.915491 6 H pz - - Vector 81 Occ=0.000000D+00 E= 6.577569D-01 Symmetry=eg - MO Center= -2.0D-12, 1.3D-11, 7.0D-12, r^2= 1.1D+01 + 18 5.214231 1 Si pz 68 -5.214231 2 Si pz + 5 4.665125 1 Si s 55 4.665125 2 Si s + 6 -3.240600 1 Si s 56 -3.240600 2 Si s + 113 -1.915498 3 H pz 136 -1.915498 4 H pz + 159 -1.915498 5 H pz 182 1.915498 6 H pz + + Vector 81 Occ=0.000000D+00 E= 6.577615D-01 Symmetry=eg + MO Center= -3.8D-13, 3.0D-13, -4.1D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 12.661476 5 H s 195 12.661476 7 H s - 16 10.244856 1 Si px 66 -10.244856 2 Si px - 126 -9.604503 4 H s 218 -9.604503 8 H s - 17 6.308484 1 Si py 67 -6.308484 2 Si py - 150 3.117745 5 H s 196 3.117745 7 H s - - Vector 82 Occ=0.000000D+00 E= 6.577569D-01 Symmetry=eg - MO Center= 1.3D-12, -1.5D-13, 2.7D-13, r^2= 1.1D+01 + 149 12.405508 5 H s 195 12.405508 7 H s + 126 -10.144028 4 H s 218 -10.144028 8 H s + 16 9.838030 1 Si px 66 -9.838030 2 Si px + 17 6.926009 1 Si py 67 -6.926009 2 Si py + 150 3.054796 5 H s 196 3.054796 7 H s + + Vector 82 Occ=0.000000D+00 E= 6.577615D-01 Symmetry=eg + MO Center= 4.2D-13, 1.5D-13, -2.3D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 12.855269 3 H s 172 12.855269 6 H s - 17 10.244856 1 Si py 67 -10.244856 2 Si py - 126 -9.075051 4 H s 218 -9.075051 8 H s - 16 -6.308484 1 Si px 66 6.308484 2 Si px - 149 -3.780218 5 H s 195 -3.780218 7 H s - - Vector 83 Occ=0.000000D+00 E= 6.636290D-01 Symmetry=eu - MO Center= 2.7D-12, -1.4D-11, -1.6D-11, r^2= 1.1D+01 + 103 13.018981 3 H s 172 13.018981 6 H s + 17 9.838030 1 Si py 67 -9.838030 2 Si py + 126 -8.467990 4 H s 218 -8.467990 8 H s + 16 -6.926009 1 Si px 66 6.926009 2 Si px + 149 -4.550991 5 H s 195 -4.550991 7 H s + + Vector 83 Occ=0.000000D+00 E= 6.636284D-01 Symmetry=eu + MO Center= -1.2D-13, 2.6D-13, -1.8D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 10.326311 4 H s 218 -10.326311 8 H s - 103 -7.758897 3 H s 172 7.758897 6 H s - 17 -7.360024 1 Si py 67 -7.360024 2 Si py - 135 -3.340382 4 H py 227 -3.340382 8 H py - 149 -2.567415 5 H s 195 2.567415 7 H s - - Vector 84 Occ=0.000000D+00 E= 6.636290D-01 Symmetry=eu - MO Center= -4.5D-12, -9.2D-13, 8.3D-12, r^2= 1.1D+01 + 126 9.627804 4 H s 218 -9.627804 8 H s + 149 -8.960179 5 H s 195 8.960179 7 H s + 17 -5.518615 1 Si py 67 -5.518615 2 Si py + 16 -4.872201 1 Si px 66 -4.872201 2 Si px + 135 -3.212311 4 H py 227 -3.212311 8 H py + + Vector 84 Occ=0.000000D+00 E= 6.636284D-01 Symmetry=eu + MO Center= 2.3D-13, 4.7D-14, -3.4D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 10.441500 5 H s 195 -10.441500 7 H s - 103 -7.444196 3 H s 172 7.444196 6 H s - 16 7.360024 1 Si px 66 7.360024 2 Si px - 157 3.383627 5 H px 203 3.383627 7 H px - 126 -2.997304 4 H s 218 2.997304 8 H s - - Vector 85 Occ=0.000000D+00 E= 6.690567D-01 Symmetry=eg - MO Center= -6.7D-13, 2.9D-13, -5.5D-13, r^2= 9.6D+00 + 103 10.731777 3 H s 172 -10.731777 6 H s + 149 -5.944069 5 H s 195 5.944069 7 H s + 16 -5.518615 1 Si px 66 -5.518615 2 Si px + 17 4.872201 1 Si py 67 4.872201 2 Si py + 126 -4.787708 4 H s 218 4.787708 8 H s + + Vector 85 Occ=0.000000D+00 E= 6.690562D-01 Symmetry=eg + MO Center= 1.9D-13, -9.2D-14, 1.0D-14, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 112 1.913203 3 H py 181 -1.913203 6 H py - 103 1.777978 3 H s 172 1.777978 6 H s - 19 1.741434 1 Si px 69 -1.741434 2 Si px - 111 -1.485959 3 H px 180 1.485959 6 H px - 32 -1.475392 1 Si d -2 82 -1.475392 2 Si d -2 - - Vector 86 Occ=0.000000D+00 E= 6.690567D-01 Symmetry=eg - MO Center= -4.0D-13, -9.4D-13, 3.6D-13, r^2= 9.6D+00 + 157 2.392150 5 H px 203 -2.392150 7 H px + 135 1.942920 4 H py 227 -1.942920 8 H py + 149 1.766691 5 H s 195 1.766691 7 H s + 19 -1.723005 1 Si px 69 1.723005 2 Si px + 36 1.482333 1 Si d 2 86 1.482333 2 Si d 2 + + Vector 86 Occ=0.000000D+00 E= 6.690562D-01 Symmetry=eg + MO Center= -2.0D-13, -2.0D-13, 4.8D-16, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 135 2.398649 4 H py 227 -2.398649 8 H py - 157 1.916588 5 H px 203 -1.916588 7 H px - 126 -1.776218 4 H s 218 -1.776218 8 H s - 20 -1.741434 1 Si py 70 1.741434 2 Si py - 36 1.475392 1 Si d 2 86 1.475392 2 Si d 2 - - Vector 87 Occ=0.000000D+00 E= 6.821283D-01 Symmetry=eu - MO Center= 3.9D-12, -1.3D-12, 8.1D-13, r^2= 9.4D+00 + 111 1.906476 3 H px 180 -1.906476 6 H px + 103 -1.785639 3 H s 172 -1.785639 6 H s + 20 1.723005 1 Si py 70 -1.723005 2 Si py + 112 -1.508290 3 H py 181 1.508290 6 H py + 32 1.482333 1 Si d -2 82 1.482333 2 Si d -2 + + Vector 87 Occ=0.000000D+00 E= 6.821274D-01 Symmetry=eu + MO Center= 2.5D-15, -6.2D-14, 2.5D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 127 3.087478 4 H s 219 -3.087478 8 H s - 150 -2.555451 5 H s 196 2.555451 7 H s - 36 2.277644 1 Si d 2 86 -2.277644 2 Si d 2 - 126 1.886027 4 H s 218 -1.886027 8 H s - 20 -1.625909 1 Si py 70 -1.625909 2 Si py - - Vector 88 Occ=0.000000D+00 E= 6.821283D-01 Symmetry=eu - MO Center= -6.6D-12, -4.5D-12, -4.8D-13, r^2= 9.4D+00 + 127 3.075010 4 H s 219 -3.075010 8 H s + 150 -2.576844 5 H s 196 2.576844 7 H s + 36 2.281311 1 Si d 2 86 -2.281311 2 Si d 2 + 126 1.878048 4 H s 218 -1.878048 8 H s + 20 -1.613614 1 Si py 70 -1.613614 2 Si py + + Vector 88 Occ=0.000000D+00 E= 6.821274D-01 Symmetry=eu + MO Center= 3.0D-14, -5.0D-14, -1.9D-14, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 3.257946 3 H s 173 -3.257946 6 H s - 32 2.277644 1 Si d -2 82 -2.277644 2 Si d -2 - 150 -2.089722 5 H s 196 2.089722 7 H s - 103 1.990160 3 H s 172 -1.990160 6 H s - 19 -1.625909 1 Si px 69 -1.625909 2 Si px - + 104 3.263099 3 H s 173 -3.263099 6 H s + 32 2.281311 1 Si d -2 82 -2.281311 2 Si d -2 + 150 -2.062974 5 H s 196 2.062974 7 H s + 103 1.992923 3 H s 172 -1.992923 6 H s + 19 -1.613614 1 Si px 69 -1.613614 2 Si px + Vector 89 Occ=0.000000D+00 E= 6.882478D-01 Symmetry=a2g - MO Center= 1.3D-12, 1.0D-11, -2.1D-14, r^2= 8.8D+00 + MO Center= 1.0D-13, 5.2D-13, -1.1D-13, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 -1.585050 4 H px 158 -1.585050 5 H py @@ -2306,179 +2354,179 @@ File balance: exchanges= 1 moved= 213 time= 2.3 44 1.459720 1 Si f -3 50 1.459720 1 Si f 3 94 -1.459720 2 Si f -3 100 -1.459720 2 Si f 3 111 1.160337 3 H px 112 1.160337 3 H py - - Vector 90 Occ=0.000000D+00 E= 6.964629D-01 Symmetry=a1g - MO Center= 1.3D-12, -2.6D-12, -2.6D-12, r^2= 1.2D+01 + + Vector 90 Occ=0.000000D+00 E= 6.964615D-01 Symmetry=a1g + MO Center= 1.9D-13, -6.5D-13, -2.3D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 42.220289 1 Si s 55 42.220289 2 Si s - 103 -14.441183 3 H s 126 -14.441183 4 H s - 149 -14.441183 5 H s 172 -14.441183 6 H s - 195 -14.441183 7 H s 218 -14.441183 8 H s - 18 11.452441 1 Si pz 68 -11.452441 2 Si pz - - Vector 91 Occ=0.000000D+00 E= 7.170083D-01 Symmetry=a2u - MO Center= 1.9D-13, -4.5D-13, 3.4D-13, r^2= 8.7D+00 + 5 42.219821 1 Si s 55 42.219821 2 Si s + 103 -14.441039 3 H s 126 -14.441039 4 H s + 149 -14.441039 5 H s 172 -14.441039 6 H s + 195 -14.441039 7 H s 218 -14.441039 8 H s + 18 11.452351 1 Si pz 68 -11.452351 2 Si pz + + Vector 91 Occ=0.000000D+00 E= 7.170085D-01 Symmetry=a2u + MO Center= -3.0D-14, 7.5D-14, -4.0D-14, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 10.464772 1 Si s 55 -10.464772 2 Si s - 103 -2.905664 3 H s 126 -2.905664 4 H s - 149 -2.905664 5 H s 172 2.905664 6 H s - 195 2.905664 7 H s 218 2.905664 8 H s - 18 -2.417175 1 Si pz 68 -2.417175 2 Si pz - - Vector 92 Occ=0.000000D+00 E= 7.693009D-01 Symmetry=eu - MO Center= 5.0D-14, 6.8D-13, 1.4D-12, r^2= 8.9D+00 + 5 10.463210 1 Si s 55 -10.463210 2 Si s + 103 -2.905100 3 H s 126 -2.905100 4 H s + 149 -2.905100 5 H s 172 2.905100 6 H s + 195 2.905100 7 H s 218 2.905100 8 H s + 18 -2.417510 1 Si pz 68 -2.417510 2 Si pz + + Vector 92 Occ=0.000000D+00 E= 7.693007D-01 Symmetry=eu + MO Center= 3.6D-14, 2.9D-14, -2.8D-14, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 2.359864 3 H pz 182 2.359864 6 H pz - 45 2.282421 1 Si f -2 95 2.282421 2 Si f -2 - 159 -2.180075 5 H pz 205 -2.180075 7 H pz - 103 1.740781 3 H s 172 -1.740781 6 H s - 35 1.638227 1 Si d 1 85 -1.638227 2 Si d 1 - - Vector 93 Occ=0.000000D+00 E= 7.693009D-01 Symmetry=eu - MO Center= -3.9D-14, 2.9D-14, -9.3D-14, r^2= 8.9D+00 + 159 -2.303177 5 H pz 205 -2.303177 7 H pz + 113 2.246360 3 H pz 182 2.246360 6 H pz + 45 2.172647 1 Si f -2 95 2.172647 2 Si f -2 + 149 -1.698988 5 H s 195 1.698988 7 H s + 35 1.682126 1 Si d 1 85 -1.682126 2 Si d 1 + + Vector 93 Occ=0.000000D+00 E= 7.693007D-01 Symmetry=eu + MO Center= -3.2D-15, -2.8D-14, 6.9D-15, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 136 2.621135 4 H pz 228 2.621135 8 H pz - 49 2.282421 1 Si f 2 99 2.282421 2 Si f 2 - 126 1.933511 4 H s 218 -1.933511 8 H s - 33 -1.638227 1 Si d -1 83 1.638227 2 Si d -1 - 159 -1.466269 5 H pz 205 -1.466269 7 H pz - - Vector 94 Occ=0.000000D+00 E= 7.832438D-01 Symmetry=a2u - MO Center= 4.0D-12, 1.5D-12, -3.3D-12, r^2= 1.0D+01 + 136 2.626677 4 H pz 228 2.626677 8 H pz + 49 2.172647 1 Si f 2 99 2.172647 2 Si f 2 + 126 1.937624 4 H s 218 -1.937624 8 H s + 33 -1.682126 1 Si d -1 83 1.682126 2 Si d -1 + 113 -1.362544 3 H pz 182 -1.362544 6 H pz + + Vector 94 Occ=0.000000D+00 E= 7.832522D-01 Symmetry=a2u + MO Center= 5.5D-13, -2.5D-13, 1.2D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 47.632759 1 Si s 55 -47.632759 2 Si s - 103 -18.554036 3 H s 126 -18.554036 4 H s - 149 -18.554036 5 H s 172 18.554036 6 H s - 195 18.554036 7 H s 218 18.554036 8 H s - 18 15.929675 1 Si pz 68 15.929675 2 Si pz - - Vector 95 Occ=0.000000D+00 E= 8.079724D-01 Symmetry=eg - MO Center= -2.9D-14, -1.4D-13, -1.0D-12, r^2= 8.6D+00 + 5 47.630897 1 Si s 55 -47.630897 2 Si s + 103 -18.553523 3 H s 126 -18.553523 4 H s + 149 -18.553523 5 H s 172 18.553523 6 H s + 195 18.553523 7 H s 218 18.553523 8 H s + 18 15.929802 1 Si pz 68 15.929802 2 Si pz + + Vector 95 Occ=0.000000D+00 E= 8.079722D-01 Symmetry=eg + MO Center= 2.2D-14, -3.0D-14, -2.6D-14, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.671094 1 Si py 67 -4.671094 2 Si py - 23 -2.500429 1 Si d -1 73 -2.500429 2 Si d -1 - 33 -2.071174 1 Si d -1 83 -2.071174 2 Si d -1 - 46 2.004066 1 Si f -1 96 -2.004066 2 Si f -1 - 16 1.494249 1 Si px 66 -1.494249 2 Si px - - Vector 96 Occ=0.000000D+00 E= 8.079724D-01 Symmetry=eg - MO Center= 5.9D-14, -2.6D-13, 1.8D-13, r^2= 8.6D+00 + 17 4.535509 1 Si py 67 -4.535509 2 Si py + 23 -2.427871 1 Si d -1 73 -2.427871 2 Si d -1 + 33 -2.011060 1 Si d -1 83 -2.011060 2 Si d -1 + 46 1.945916 1 Si f -1 96 -1.945916 2 Si f -1 + 16 1.865633 1 Si px 66 -1.865633 2 Si px + + Vector 96 Occ=0.000000D+00 E= 8.079722D-01 Symmetry=eg + MO Center= -1.1D-14, -1.1D-14, -7.1D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.671094 1 Si px 66 -4.671094 2 Si px - 25 2.500429 1 Si d 1 75 2.500429 2 Si d 1 - 35 2.071174 1 Si d 1 85 2.071174 2 Si d 1 - 48 -2.004066 1 Si f 1 98 2.004066 2 Si f 1 - 17 -1.494249 1 Si py 67 1.494249 2 Si py - + 16 4.535509 1 Si px 66 -4.535509 2 Si px + 25 2.427871 1 Si d 1 75 2.427871 2 Si d 1 + 35 2.011060 1 Si d 1 85 2.011060 2 Si d 1 + 48 -1.945916 1 Si f 1 98 1.945916 2 Si f 1 + 17 -1.865633 1 Si py 67 1.865633 2 Si py + Vector 97 Occ=0.000000D+00 E= 9.096333D-01 Symmetry=a1u - MO Center= -9.4D-14, -2.5D-13, -4.4D-14, r^2= 8.6D+00 + MO Center= 5.2D-14, -3.6D-14, -7.0D-14, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 134 0.692494 4 H px 158 0.692494 5 H py 204 0.692494 7 H py 226 0.692494 8 H px 111 -0.506941 3 H px 112 -0.506941 3 H py 180 -0.506941 6 H px 181 -0.506941 6 H py - 145 0.408889 4 H d 1 166 -0.408889 5 H d -1 - - Vector 98 Occ=0.000000D+00 E= 9.195397D-01 Symmetry=a2u - MO Center= -4.2D-14, 2.9D-13, -9.7D-13, r^2= 8.3D+00 + 145 0.408888 4 H d 1 166 -0.408888 5 H d -1 + + Vector 98 Occ=0.000000D+00 E= 9.195454D-01 Symmetry=a2u + MO Center= 1.6D-14, -1.8D-14, 6.3D-13, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 27.554621 1 Si s 55 -27.554621 2 Si s - 103 -8.593327 3 H s 126 -8.593327 4 H s - 149 -8.593327 5 H s 172 8.593327 6 H s - 195 8.593327 7 H s 218 8.593327 8 H s - 6 -6.283411 1 Si s 56 6.283411 2 Si s - - Vector 99 Occ=0.000000D+00 E= 9.688739D-01 Symmetry=eu - MO Center= -1.6D-12, 1.1D-12, -6.6D-12, r^2= 8.2D+00 + 5 27.555607 1 Si s 55 -27.555607 2 Si s + 103 -8.593909 3 H s 126 -8.593909 4 H s + 149 -8.593909 5 H s 172 8.593909 6 H s + 195 8.593909 7 H s 218 8.593909 8 H s + 6 -6.284035 1 Si s 56 6.284035 2 Si s + + Vector 99 Occ=0.000000D+00 E= 9.688737D-01 Symmetry=eu + MO Center= -1.6D-13, 7.6D-14, 1.2D-14, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.335753 1 Si py 67 2.335753 2 Si py - 158 -2.205369 5 H py 204 -2.205369 7 H py - 134 1.628176 4 H px 226 1.628176 8 H px - 32 -1.502648 1 Si d -2 82 1.502648 2 Si d -2 - 113 -1.443341 3 H pz 182 -1.443341 6 H pz - - Vector 100 Occ=0.000000D+00 E= 9.688739D-01 Symmetry=eu - MO Center= 7.2D-13, -7.0D-13, -2.7D-12, r^2= 8.2D+00 + 17 2.646878 1 Si py 67 2.646878 2 Si py + 158 -2.203504 5 H py 204 -2.203504 7 H py + 136 1.399494 4 H pz 228 1.399494 8 H pz + 111 -1.250970 3 H px 180 -1.250970 6 H px + 32 -1.224032 1 Si d -2 82 1.224032 2 Si d -2 + + Vector 100 Occ=0.000000D+00 E= 9.688737D-01 Symmetry=eu + MO Center= -6.2D-13, -5.2D-13, 1.3D-12, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.335753 1 Si px 66 2.335753 2 Si px - 112 -1.658439 3 H py 181 -1.658439 6 H py - 134 -1.548297 4 H px 226 -1.548297 8 H px - 36 1.502648 1 Si d 2 86 -1.502648 2 Si d 2 - 111 -1.495880 3 H px 180 -1.495880 6 H px - - Vector 101 Occ=0.000000D+00 E= 9.773191D-01 Symmetry=eg - MO Center= 3.9D-13, -2.0D-12, 8.0D-12, r^2= 8.4D+00 + 16 2.646878 1 Si px 66 2.646878 2 Si px + 134 -2.050177 4 H px 226 -2.050177 8 H px + 159 -1.486796 5 H pz 205 -1.486796 7 H pz + 112 -1.465571 3 H py 181 -1.465571 6 H py + 148 -1.278248 5 H s 194 1.278248 7 H s + + Vector 101 Occ=0.000000D+00 E= 9.773194D-01 Symmetry=eg + MO Center= 5.5D-13, 2.1D-13, -7.7D-13, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 3.104818 1 Si px 66 -3.104818 2 Si px - 25 2.266167 1 Si d 1 75 2.266167 2 Si d 1 - 17 -1.906652 1 Si py 67 1.906652 2 Si py - 23 1.391641 1 Si d -1 73 1.391641 2 Si d -1 - 35 1.307141 1 Si d 1 85 1.307141 2 Si d 1 - - Vector 102 Occ=0.000000D+00 E= 9.773191D-01 Symmetry=eg - MO Center= 2.3D-12, 4.4D-12, -2.7D-12, r^2= 8.4D+00 + 16 3.156769 1 Si px 66 -3.156769 2 Si px + 25 2.304123 1 Si d 1 75 2.304123 2 Si d 1 + 17 -1.819162 1 Si py 67 1.819162 2 Si py + 23 1.327805 1 Si d -1 35 1.329040 1 Si d 1 + 73 1.327805 2 Si d -1 85 1.329040 2 Si d 1 + + Vector 102 Occ=0.000000D+00 E= 9.773194D-01 Symmetry=eg + MO Center= 2.4D-12, 3.1D-12, -2.5D-12, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 3.104818 1 Si py 67 -3.104818 2 Si py - 23 -2.266167 1 Si d -1 73 -2.266167 2 Si d -1 - 16 1.906652 1 Si px 66 -1.906652 2 Si px - 25 1.391641 1 Si d 1 75 1.391641 2 Si d 1 - 33 -1.307141 1 Si d -1 83 -1.307141 2 Si d -1 - - Vector 103 Occ=0.000000D+00 E= 9.934443D-01 Symmetry=a1g - MO Center= 7.4D-14, 1.4D-12, 7.1D-12, r^2= 8.1D+00 + 17 3.156769 1 Si py 67 -3.156769 2 Si py + 23 -2.304123 1 Si d -1 73 -2.304123 2 Si d -1 + 16 1.819162 1 Si px 66 -1.819162 2 Si px + 25 1.327805 1 Si d 1 33 -1.329040 1 Si d -1 + 75 1.327805 2 Si d 1 83 -1.329040 2 Si d -1 + + Vector 103 Occ=0.000000D+00 E= 9.934445D-01 Symmetry=a1g + MO Center= 1.2D-13, -2.1D-14, -9.7D-14, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.768718 1 Si pz 68 -1.768718 2 Si pz - 24 1.416796 1 Si d 0 74 1.416796 2 Si d 0 - 102 1.279160 3 H s 125 1.279160 4 H s - 148 1.279160 5 H s 171 1.279160 6 H s - 194 1.279160 7 H s 217 1.279160 8 H s - - Vector 104 Occ=0.000000D+00 E= 1.004039D+00 Symmetry=eg - MO Center= 4.5D-13, 1.1D-12, 3.3D-12, r^2= 8.3D+00 + 18 1.768911 1 Si pz 68 -1.768911 2 Si pz + 24 1.416738 1 Si d 0 74 1.416738 2 Si d 0 + 102 1.279174 3 H s 125 1.279174 4 H s + 148 1.279174 5 H s 171 1.279174 6 H s + 194 1.279174 7 H s 217 1.279174 8 H s + + Vector 104 Occ=0.000000D+00 E= 1.004040D+00 Symmetry=eg + MO Center= -8.1D-14, 2.8D-14, -5.0D-14, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.091700 1 Si py 67 -6.091700 2 Si py - 103 3.589895 3 H s 172 3.589895 6 H s - 126 -3.139496 4 H s 218 -3.139496 8 H s - 16 -2.413423 1 Si px 66 2.413423 2 Si px - 158 -2.041641 5 H py 204 2.041641 7 H py - - Vector 105 Occ=0.000000D+00 E= 1.004039D+00 Symmetry=eg - MO Center= 2.0D-13, 1.5D-13, -8.1D-13, r^2= 8.3D+00 + 17 6.232521 1 Si py 67 -6.232521 2 Si py + 126 -3.906009 4 H s 218 -3.906009 8 H s + 149 2.129011 5 H s 195 2.129011 7 H s + 16 2.022482 1 Si px 66 -2.022482 2 Si px + 103 1.776998 3 H s 172 1.776998 6 H s + + Vector 105 Occ=0.000000D+00 E= 1.004040D+00 Symmetry=eg + MO Center= 6.1D-14, -1.3D-13, 6.6D-14, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.091700 1 Si px 66 -6.091700 2 Si px - 149 3.885216 5 H s 195 3.885216 7 H s - 17 2.413423 1 Si py 67 -2.413423 2 Si py - 126 -2.332665 4 H s 218 -2.332665 8 H s - 112 -1.632674 3 H py 181 1.632674 6 H py - - Vector 106 Occ=0.000000D+00 E= 1.021211D+00 Symmetry=a1g - MO Center= 1.7D-13, -9.8D-14, -1.9D-12, r^2= 8.2D+00 + 16 6.232521 1 Si px 66 -6.232521 2 Si px + 103 -3.484320 3 H s 172 -3.484320 6 H s + 149 3.281085 5 H s 195 3.281085 7 H s + 134 -2.036585 4 H px 226 2.036585 8 H px + 17 -2.022482 1 Si py 67 2.022482 2 Si py + + Vector 106 Occ=0.000000D+00 E= 1.021208D+00 Symmetry=a1g + MO Center= -5.4D-14, 4.4D-14, 1.9D-13, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 21.484140 1 Si s 55 21.484140 2 Si s - 103 -8.064634 3 H s 126 -8.064634 4 H s - 149 -8.064634 5 H s 172 -8.064634 6 H s - 195 -8.064634 7 H s 218 -8.064634 8 H s - 18 2.698220 1 Si pz 68 -2.698220 2 Si pz - + 5 21.483512 1 Si s 55 21.483512 2 Si s + 103 -8.064416 3 H s 126 -8.064416 4 H s + 149 -8.064416 5 H s 172 -8.064416 6 H s + 195 -8.064416 7 H s 218 -8.064416 8 H s + 18 2.697916 1 Si pz 68 -2.697916 2 Si pz + Vector 107 Occ=0.000000D+00 E= 1.033249D+00 Symmetry=a2g - MO Center= -1.0D-13, -2.5D-13, 7.7D-14, r^2= 8.2D+00 + MO Center= -3.0D-14, 9.7D-15, 6.9D-14, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 0.558583 4 H d 1 166 -0.558583 5 H d -1 @@ -2486,589 +2534,589 @@ File balance: exchanges= 1 moved= 213 time= 2.3 134 0.515335 4 H px 158 0.515335 5 H py 204 -0.515335 7 H py 226 -0.515335 8 H px 120 0.408911 3 H d -1 122 -0.408911 3 H d 1 - - Vector 108 Occ=0.000000D+00 E= 1.041529D+00 Symmetry=a2u - MO Center= -1.5D-12, -4.8D-12, -1.0D-11, r^2= 9.4D+00 + + Vector 108 Occ=0.000000D+00 E= 1.041532D+00 Symmetry=a2u + MO Center= -1.8D-12, -4.1D-12, -1.2D-12, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 48.347844 1 Si s 55 -48.347844 2 Si s - 103 -10.422820 3 H s 126 -10.422820 4 H s - 149 -10.422820 5 H s 172 10.422820 6 H s - 195 10.422820 7 H s 218 10.422820 8 H s - 18 -7.882145 1 Si pz 68 -7.882145 2 Si pz - - Vector 109 Occ=0.000000D+00 E= 1.074043D+00 Symmetry=eu - MO Center= -2.9D-13, -6.6D-14, 7.8D-13, r^2= 7.8D+00 + 5 48.347584 1 Si s 55 -48.347584 2 Si s + 103 -10.422783 3 H s 126 -10.422783 4 H s + 149 -10.422783 5 H s 172 10.422783 6 H s + 195 10.422783 7 H s 218 10.422783 8 H s + 18 -7.882033 1 Si pz 68 -7.882033 2 Si pz + + Vector 109 Occ=0.000000D+00 E= 1.074042D+00 Symmetry=eu + MO Center= 1.3D-14, 1.1D-13, 7.1D-13, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 4.084578 4 H s 218 -4.084578 8 H s - 17 -3.621060 1 Si py 67 -3.621060 2 Si py - 103 -2.990564 3 H s 172 2.990564 6 H s - 111 1.410999 3 H px 180 1.410999 6 H px - 135 -1.294378 4 H py 227 -1.294378 8 H py - - Vector 110 Occ=0.000000D+00 E= 1.074043D+00 Symmetry=eu - MO Center= 3.3D-13, -2.5D-13, -9.2D-14, r^2= 7.8D+00 + 126 4.227898 4 H s 218 -4.227898 8 H s + 17 -3.477787 1 Si py 67 -3.477787 2 Si py + 149 -2.188744 5 H s 195 2.188744 7 H s + 103 -2.039154 3 H s 172 2.039154 6 H s + 135 -1.439720 4 H py 227 -1.439720 8 H py + + Vector 110 Occ=0.000000D+00 E= 1.074042D+00 Symmetry=eu + MO Center= -4.6D-13, -2.1D-14, 1.2D-14, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.084835 5 H s 195 -4.084835 7 H s - 16 3.621060 1 Si px 66 3.621060 2 Si px - 103 -2.989861 3 H s 172 2.989861 6 H s - 112 -1.410982 3 H py 181 -1.410982 6 H py - 157 1.294544 5 H px 203 1.294544 7 H px - + 103 -3.704650 3 H s 172 3.704650 6 H s + 149 3.618284 5 H s 195 -3.618284 7 H s + 16 3.477787 1 Si px 66 3.477787 2 Si px + 112 -1.375356 3 H py 181 -1.375356 6 H py + 134 -1.300439 4 H px 226 -1.300439 8 H px + Vector 111 Occ=0.000000D+00 E= 1.087029D+00 Symmetry=eg - MO Center= 4.1D-13, 3.3D-14, -1.1D-12, r^2= 9.1D+00 + MO Center= 9.9D-14, -1.6D-13, 2.5D-13, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.498860 1 Si py 67 -2.498860 2 Si py - 23 1.803311 1 Si d -1 73 1.803311 2 Si d -1 - 113 1.782219 3 H pz 182 -1.782219 6 H pz - 103 1.672368 3 H s 172 1.672368 6 H s - 158 -1.644377 5 H py 204 1.644377 7 H py - + 17 2.690643 1 Si py 67 -2.690643 2 Si py + 23 1.941737 1 Si d -1 73 1.941737 2 Si d -1 + 158 -1.675071 5 H py 204 1.675071 7 H py + 113 1.657466 3 H pz 182 -1.657466 6 H pz + 136 -1.571504 4 H pz 228 1.571504 8 H pz + Vector 112 Occ=0.000000D+00 E= 1.087029D+00 Symmetry=eg - MO Center= -4.7D-13, 1.7D-13, 1.5D-12, r^2= 9.1D+00 + MO Center= -1.5D-13, -5.8D-14, -2.6D-13, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.498860 1 Si px 66 -2.498860 2 Si px - 159 1.820257 5 H pz 205 -1.820257 7 H pz - 25 -1.803311 1 Si d 1 75 -1.803311 2 Si d 1 - 149 1.708062 5 H s 195 1.708062 7 H s - 17 1.314342 1 Si py 67 -1.314342 2 Si py - - Vector 113 Occ=0.000000D+00 E= 1.134369D+00 Symmetry=eu - MO Center= -5.7D-13, -9.7D-13, 5.3D-13, r^2= 9.3D+00 + 16 2.690643 1 Si px 66 -2.690643 2 Si px + 25 -1.941737 1 Si d 1 75 -1.941737 2 Si d 1 + 159 1.864247 5 H pz 205 -1.864247 7 H pz + 149 1.749323 5 H s 195 1.749323 7 H s + 134 -1.382997 4 H px 226 1.382997 8 H px + + Vector 113 Occ=0.000000D+00 E= 1.134370D+00 Symmetry=eu + MO Center= -1.9D-14, -1.1D-13, 4.9D-13, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 3.005114 3 H s 172 -3.005114 6 H s - 22 2.746817 1 Si d -2 72 -2.746817 2 Si d -2 - 32 2.700717 1 Si d -2 82 -2.700717 2 Si d -2 - 134 -2.611066 4 H px 226 -2.611066 8 H px - 158 2.540548 5 H py 204 2.540548 7 H py - - Vector 114 Occ=0.000000D+00 E= 1.134369D+00 Symmetry=eu - MO Center= -2.1D-13, -3.1D-12, 1.1D-11, r^2= 9.3D+00 + 149 2.998481 5 H s 195 -2.998481 7 H s + 134 2.547573 4 H px 226 2.547573 8 H px + 26 -2.275501 1 Si d 2 76 2.275501 2 Si d 2 + 36 -2.237310 1 Si d 2 86 2.237310 2 Si d 2 + 112 1.962821 3 H py 181 1.962821 6 H py + + Vector 114 Occ=0.000000D+00 E= 1.134370D+00 Symmetry=eu + MO Center= 1.7D-13, 2.4D-13, 5.8D-13, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.746817 1 Si d 2 76 -2.746817 2 Si d 2 - 36 2.700717 1 Si d 2 86 -2.700717 2 Si d 2 - 126 2.642288 4 H s 218 -2.642288 8 H s - 149 -2.562723 5 H s 195 2.562723 7 H s - 111 -2.130172 3 H px 180 -2.130172 6 H px - + 158 -2.880583 5 H py 204 -2.880583 7 H py + 126 2.704059 4 H s 218 -2.704059 8 H s + 103 -2.489463 3 H s 172 2.489463 6 H s + 22 -2.275501 1 Si d -2 72 2.275501 2 Si d -2 + 32 -2.237310 1 Si d -2 82 2.237310 2 Si d -2 + Vector 115 Occ=0.000000D+00 E= 1.147340D+00 Symmetry=eg - MO Center= -1.4D-12, 5.1D-13, 1.6D-13, r^2= 8.8D+00 + MO Center= 7.6D-15, -7.7D-14, -5.6D-15, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 3.062740 3 H s 172 3.062740 6 H s - 22 2.551616 1 Si d -2 72 2.551616 2 Si d -2 - 149 -2.493971 5 H s 195 -2.493971 7 H s - 134 -1.831561 4 H px 226 1.831561 8 H px - 32 1.528929 1 Si d -2 82 1.528929 2 Si d -2 - + 149 3.092398 5 H s 195 3.092398 7 H s + 103 -2.434792 3 H s 172 -2.434792 6 H s + 22 -2.028469 1 Si d -2 72 -2.028469 2 Si d -2 + 26 -1.803755 1 Si d 2 76 -1.803755 2 Si d 2 + 134 1.753876 4 H px 226 -1.753876 8 H px + Vector 116 Occ=0.000000D+00 E= 1.147340D+00 Symmetry=eg - MO Center= -7.2D-14, 4.2D-12, -1.2D-11, r^2= 8.8D+00 + MO Center= 5.6D-14, 1.6D-14, 1.1D-15, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 3.208169 4 H s 218 3.208169 8 H s - 26 2.551616 1 Si d 2 76 2.551616 2 Si d 2 - 149 -2.096653 5 H s 195 -2.096653 7 H s - 36 1.528929 1 Si d 2 86 1.528929 2 Si d 2 - 17 -1.479423 1 Si py 67 1.479423 2 Si py - - Vector 117 Occ=0.000000D+00 E= 1.175000D+00 Symmetry=a1g - MO Center= 2.6D-13, 8.5D-13, -1.4D-12, r^2= 8.6D+00 + 126 3.191125 4 H s 218 3.191125 8 H s + 103 -2.165066 3 H s 172 -2.165066 6 H s + 26 2.028469 1 Si d 2 76 2.028469 2 Si d 2 + 22 -1.803755 1 Si d -2 72 -1.803755 2 Si d -2 + 158 -1.678014 5 H py 204 1.678014 7 H py + + Vector 117 Occ=0.000000D+00 E= 1.175001D+00 Symmetry=a1g + MO Center= -5.5D-14, 1.6D-14, -2.3D-13, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 11.384247 1 Si s 55 11.384247 2 Si s - 18 4.704366 1 Si pz 68 -4.704366 2 Si pz - 103 -3.938641 3 H s 126 -3.938641 4 H s - 149 -3.938641 5 H s 172 -3.938641 6 H s - 195 -3.938641 7 H s 218 -3.938641 8 H s - - Vector 118 Occ=0.000000D+00 E= 1.194172D+00 Symmetry=a2u - MO Center= 4.4D-14, 1.4D-12, 3.0D-12, r^2= 7.7D+00 + 5 11.383614 1 Si s 55 11.383614 2 Si s + 18 4.704185 1 Si pz 68 -4.704185 2 Si pz + 103 -3.938425 3 H s 126 -3.938425 4 H s + 149 -3.938425 5 H s 172 -3.938425 6 H s + 195 -3.938425 7 H s 218 -3.938425 8 H s + + Vector 118 Occ=0.000000D+00 E= 1.194177D+00 Symmetry=a2u + MO Center= -3.1D-13, 7.2D-13, 2.0D-13, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 35.148017 1 Si s 55 -35.148017 2 Si s - 103 -9.769540 3 H s 126 -9.769540 4 H s - 149 -9.769540 5 H s 172 9.769540 6 H s - 195 9.769540 7 H s 218 9.769540 8 H s - 6 -4.698653 1 Si s 56 4.698653 2 Si s - + 5 35.148887 1 Si s 55 -35.148887 2 Si s + 103 -9.769770 3 H s 126 -9.769770 4 H s + 149 -9.769770 5 H s 172 9.769770 6 H s + 195 9.769770 7 H s 218 9.769770 8 H s + 6 -4.698839 1 Si s 56 4.698839 2 Si s + Vector 119 Occ=0.000000D+00 E= 1.196178D+00 Symmetry=eg - MO Center= -7.2D-13, -3.0D-13, 2.2D-13, r^2= 7.6D+00 + MO Center= -7.3D-13, 3.5D-13, 7.8D-13, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 3.555882 4 H s 218 3.555882 8 H s - 103 -2.909214 3 H s 172 -2.909214 6 H s - 135 -2.185610 4 H py 227 2.185610 8 H py - 17 -2.073393 1 Si py 67 2.073393 2 Si py - 125 -1.374933 4 H s 217 -1.374933 8 H s - + 126 3.435431 4 H s 218 3.435431 8 H s + 103 -3.100283 3 H s 172 -3.100283 6 H s + 135 -2.109220 4 H py 227 2.109220 8 H py + 17 -2.050730 1 Si py 67 2.050730 2 Si py + 111 1.442495 3 H px 180 -1.442495 6 H px + Vector 120 Occ=0.000000D+00 E= 1.196178D+00 Symmetry=eg - MO Center= -1.6D-12, 1.7D-13, 3.4D-13, r^2= 7.6D+00 + MO Center= -1.4D-12, 4.0D-13, 1.0D-12, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 3.732625 5 H s 195 3.732625 7 H s - 103 -2.426343 3 H s 172 -2.426343 6 H s - 157 2.299323 5 H px 203 -2.299323 7 H px - 16 2.073393 1 Si px 66 -2.073393 2 Si px - 148 -1.443273 5 H s 194 -1.443273 7 H s - + 149 3.773396 5 H s 195 3.773396 7 H s + 157 2.326657 5 H px 203 -2.326657 7 H px + 103 -2.176944 3 H s 172 -2.176944 6 H s + 16 2.050730 1 Si px 66 -2.050730 2 Si px + 126 -1.596452 4 H s 218 -1.596452 8 H s + Vector 121 Occ=0.000000D+00 E= 1.224931D+00 Symmetry=eu - MO Center= 6.7D-14, 3.4D-14, 1.1D-12, r^2= 8.6D+00 + MO Center= 2.0D-13, -1.7D-14, -1.5D-12, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 2.027681 1 Si d -2 82 -2.027681 2 Si d -2 - 111 1.773397 3 H px 180 1.773397 6 H px - 45 1.693187 1 Si f -2 95 1.693187 2 Si f -2 - 158 1.572991 5 H py 204 1.572991 7 H py - 104 1.562879 3 H s 173 -1.562879 6 H s - + 135 1.923054 4 H py 227 1.923054 8 H py + 111 -1.771593 3 H px 180 -1.771593 6 H px + 36 1.734055 1 Si d 2 86 -1.734055 2 Si d 2 + 127 1.674707 4 H s 219 -1.674707 8 H s + 49 1.448000 1 Si f 2 99 1.448000 2 Si f 2 + Vector 122 Occ=0.000000D+00 E= 1.224931D+00 Symmetry=eu - MO Center= 1.1D-12, -1.1D-14, -2.0D-12, r^2= 8.6D+00 + MO Center= -4.1D-13, -2.2D-13, -5.8D-13, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 2.027681 1 Si d 2 86 -2.027681 2 Si d 2 - 157 2.032143 5 H px 203 2.032143 7 H px - 49 1.693187 1 Si f 2 99 1.693187 2 Si f 2 - 150 -1.675167 5 H s 196 1.675167 7 H s - 112 -1.582027 3 H py 181 -1.582027 6 H py - + 112 -1.834465 3 H py 181 -1.834465 6 H py + 32 1.734055 1 Si d -2 82 -1.734055 2 Si d -2 + 157 1.693318 5 H px 203 1.693318 7 H px + 150 -1.564129 5 H s 196 1.564129 7 H s + 45 1.448000 1 Si f -2 95 1.448000 2 Si f -2 + Vector 123 Occ=0.000000D+00 E= 1.280257D+00 Symmetry=eu - MO Center= -1.6D-11, 6.0D-12, 7.9D-13, r^2= 8.8D+00 + MO Center= 2.4D-13, -3.1D-13, 8.6D-13, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.655990 1 Si px 66 2.655990 2 Si px - 25 -1.510862 1 Si d 1 75 1.510862 2 Si d 1 - 22 -1.403412 1 Si d -2 72 1.403412 2 Si d -2 - 157 -1.262536 5 H px 203 -1.262536 7 H px - 102 -1.220820 3 H s 171 1.220820 6 H s - + 16 2.494781 1 Si px 66 2.494781 2 Si px + 22 -1.469575 1 Si d -2 72 1.469575 2 Si d -2 + 25 -1.419152 1 Si d 1 75 1.419152 2 Si d 1 + 17 -1.401740 1 Si py 67 -1.401740 2 Si py + 102 -1.278375 3 H s 171 1.278375 6 H s + Vector 124 Occ=0.000000D+00 E= 1.280257D+00 Symmetry=eu - MO Center= -1.5D-11, -3.8D-11, -2.6D-12, r^2= 8.8D+00 + MO Center= 1.5D-13, -4.4D-13, -2.4D-12, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.655990 1 Si py 67 2.655990 2 Si py - 23 1.510862 1 Si d -1 73 -1.510862 2 Si d -1 - 135 -1.509407 4 H py 227 -1.509407 8 H py - 26 -1.403412 1 Si d 2 76 1.403412 2 Si d 2 - 125 -1.318230 4 H s 217 1.318230 8 H s - + 17 2.494781 1 Si py 67 2.494781 2 Si py + 26 -1.469575 1 Si d 2 76 1.469575 2 Si d 2 + 135 -1.464298 4 H py 227 -1.464298 8 H py + 23 1.419152 1 Si d -1 73 -1.419152 2 Si d -1 + 16 1.401740 1 Si px 66 1.401740 2 Si px + Vector 125 Occ=0.000000D+00 E= 1.280838D+00 Symmetry=a2u - MO Center= 3.5D-13, -2.5D-13, -1.5D-13, r^2= 8.6D+00 + MO Center= 2.3D-14, 9.5D-14, 2.3D-14, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 9.029797 1 Si pz 68 9.029797 2 Si pz - 6 -5.193411 1 Si s 56 5.193411 2 Si s - 24 -2.366240 1 Si d 0 74 2.366240 2 Si d 0 - 103 -2.245311 3 H s 126 -2.245311 4 H s - 149 -2.245311 5 H s 172 2.245311 6 H s - - Vector 126 Occ=0.000000D+00 E= 1.285440D+00 Symmetry=a1g - MO Center= 3.1D-11, 3.0D-11, -1.4D-12, r^2= 6.7D+00 + 18 9.029793 1 Si pz 68 9.029793 2 Si pz + 6 -5.193464 1 Si s 56 5.193464 2 Si s + 24 -2.366235 1 Si d 0 74 2.366235 2 Si d 0 + 103 -2.245419 3 H s 126 -2.245419 4 H s + 149 -2.245419 5 H s 172 2.245419 6 H s + + Vector 126 Occ=0.000000D+00 E= 1.285444D+00 Symmetry=a1g + MO Center= 4.4D-13, -2.1D-13, -1.6D-13, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 28.408534 1 Si s 55 28.408534 2 Si s - 103 -10.012410 3 H s 126 -10.012410 4 H s - 149 -10.012410 5 H s 172 -10.012410 6 H s - 195 -10.012410 7 H s 218 -10.012410 8 H s - 18 7.606947 1 Si pz 68 -7.606947 2 Si pz - + 5 28.408069 1 Si s 55 28.408069 2 Si s + 103 -10.012265 3 H s 126 -10.012265 4 H s + 149 -10.012265 5 H s 172 -10.012265 6 H s + 195 -10.012265 7 H s 218 -10.012265 8 H s + 18 7.606853 1 Si pz 68 -7.606853 2 Si pz + Vector 127 Occ=0.000000D+00 E= 1.293367D+00 Symmetry=a1u - MO Center= 4.7D-13, 4.8D-13, -3.9D-13, r^2= 8.2D+00 + MO Center= 2.6D-13, 3.2D-13, -3.1D-13, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.686721 1 Si f -3 50 0.686721 1 Si f 3 - 94 0.686721 2 Si f -3 100 0.686721 2 Si f 3 + 44 0.686722 1 Si f -3 50 0.686722 1 Si f 3 + 94 0.686722 2 Si f -3 100 0.686722 2 Si f 3 123 0.666016 3 H d 2 192 -0.666016 6 H d 2 - 142 -0.576787 4 H d -2 165 0.576787 5 H d -2 - 211 -0.576787 7 H d -2 234 0.576787 8 H d -2 - + 142 -0.576786 4 H d -2 165 0.576786 5 H d -2 + 211 -0.576786 7 H d -2 234 0.576786 8 H d -2 + Vector 128 Occ=0.000000D+00 E= 1.313887D+00 Symmetry=eg - MO Center= -2.9D-13, -2.8D-14, 1.3D-12, r^2= 7.6D+00 + MO Center= -3.7D-13, -2.7D-13, 2.2D-12, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 4.579116 1 Si py 67 -4.579116 2 Si py - 126 -1.999529 4 H s 218 -1.999529 8 H s - 46 1.666729 1 Si f -1 96 -1.666729 2 Si f -1 - 103 1.514307 3 H s 172 1.514307 6 H s - 33 -1.025237 1 Si d -1 83 -1.025237 2 Si d -1 - + 17 4.032864 1 Si py 67 -4.032864 2 Si py + 16 2.172512 1 Si px 66 -2.172512 2 Si px + 126 -2.029910 4 H s 218 -2.029910 8 H s + 46 1.467896 1 Si f -1 96 -1.467896 2 Si f -1 + 149 1.430888 5 H s 195 1.430888 7 H s + Vector 129 Occ=0.000000D+00 E= 1.313887D+00 Symmetry=eg - MO Center= 1.3D-13, -1.0D-14, 7.2D-13, r^2= 7.6D+00 + MO Center= -1.8D-13, 3.4D-14, 9.9D-13, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 4.579116 1 Si px 66 -4.579116 2 Si px - 149 2.028714 5 H s 195 2.028714 7 H s - 48 -1.666729 1 Si f 1 98 1.666729 2 Si f 1 - 103 -1.434572 3 H s 172 -1.434572 6 H s - 35 1.025237 1 Si d 1 85 1.025237 2 Si d 1 - - Vector 130 Occ=0.000000D+00 E= 1.329892D+00 Symmetry=a2g - MO Center= 8.7D-13, -1.7D-12, -4.8D-14, r^2= 8.1D+00 + 16 4.032864 1 Si px 66 -4.032864 2 Si px + 17 -2.172512 1 Si py 67 2.172512 2 Si py + 103 -1.998093 3 H s 172 -1.998093 6 H s + 149 1.517815 5 H s 195 1.517815 7 H s + 48 -1.467896 1 Si f 1 98 1.467896 2 Si f 1 + + Vector 130 Occ=0.000000D+00 E= 1.329893D+00 Symmetry=a2g + MO Center= 1.0D-12, -1.4D-12, 9.6D-13, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.886437 3 H d 2 192 0.886437 6 H d 2 + 123 0.886438 3 H d 2 192 0.886438 6 H d 2 134 0.852191 4 H px 158 0.852191 5 H py 204 -0.852191 7 H py 226 -0.852191 8 H px 142 -0.767677 4 H d -2 165 0.767677 5 H d -2 211 0.767677 7 H d -2 234 -0.767677 8 H d -2 - + Vector 131 Occ=0.000000D+00 E= 1.332086D+00 Symmetry=a1g - MO Center= -1.2D-12, -1.1D-12, -6.5D-13, r^2= 7.9D+00 + MO Center= -3.4D-14, 3.3D-14, 2.2D-14, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.169941 1 Si s 55 2.169941 2 Si s - 44 -1.409422 1 Si f -3 50 1.409422 1 Si f 3 - 94 1.409422 2 Si f -3 100 -1.409422 2 Si f 3 - 18 -1.305328 1 Si pz 68 1.305328 2 Si pz - 34 -1.279834 1 Si d 0 84 -1.279834 2 Si d 0 - + 5 2.170091 1 Si s 55 2.170091 2 Si s + 44 -1.409429 1 Si f -3 50 1.409429 1 Si f 3 + 94 1.409429 2 Si f -3 100 -1.409429 2 Si f 3 + 18 -1.305287 1 Si pz 68 1.305287 2 Si pz + 34 -1.279838 1 Si d 0 84 -1.279838 2 Si d 0 + Vector 132 Occ=0.000000D+00 E= 1.340933D+00 Symmetry=eu - MO Center= -7.9D-13, -1.1D-12, 6.2D-13, r^2= 6.8D+00 + MO Center= -1.4D-12, 2.0D-12, -2.0D-12, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 -4.052493 4 H s 218 4.052493 8 H s - 17 3.941964 1 Si py 67 3.941964 2 Si py - 103 2.679930 3 H s 172 -2.679930 6 H s - 136 1.582921 4 H pz 228 1.582921 8 H pz - 149 1.372563 5 H s 195 -1.372563 7 H s - + 149 3.802984 5 H s 195 -3.802984 7 H s + 126 -3.278998 4 H s 218 3.278998 8 H s + 16 3.128534 1 Si px 66 3.128534 2 Si px + 17 2.417764 1 Si py 67 2.417764 2 Si py + 159 -1.485447 5 H pz 205 -1.485447 7 H pz + Vector 133 Occ=0.000000D+00 E= 1.340933D+00 Symmetry=eu - MO Center= 1.1D-12, 1.3D-12, -1.2D-12, r^2= 6.8D+00 + MO Center= -1.2D-13, -1.7D-13, 2.7D-14, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 3.941964 1 Si px 66 3.941964 2 Si px - 149 3.886966 5 H s 195 -3.886966 7 H s - 103 -3.132157 3 H s 172 3.132157 6 H s - 159 -1.518266 5 H pz 205 -1.518266 7 H pz - 113 1.223434 3 H pz 150 1.220534 5 H s - + 103 4.088784 3 H s 172 -4.088784 6 H s + 17 3.128534 1 Si py 67 3.128534 2 Si py + 126 -2.498178 4 H s 218 2.498178 8 H s + 16 -2.417764 1 Si px 66 -2.417764 2 Si px + 113 -1.597080 3 H pz 149 -1.590607 5 H s + Vector 134 Occ=0.000000D+00 E= 1.347282D+00 Symmetry=a1u - MO Center= 1.5D-14, -2.1D-13, 7.1D-13, r^2= 6.7D+00 + MO Center= 1.0D-12, -5.6D-13, -4.8D-13, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 1.091724 4 H px 158 1.091724 5 H py - 204 1.091724 7 H py 226 1.091724 8 H px + 134 1.091725 4 H px 158 1.091725 5 H py + 204 1.091725 7 H py 226 1.091725 8 H px 44 -0.858109 1 Si f -3 50 -0.858109 1 Si f 3 94 -0.858109 2 Si f -3 100 -0.858109 2 Si f 3 111 -0.799198 3 H px 112 -0.799198 3 H py - + Vector 135 Occ=0.000000D+00 E= 1.363209D+00 Symmetry=eu - MO Center= 6.9D-13, 4.2D-12, -1.2D-13, r^2= 6.3D+00 + MO Center= -1.4D-13, 7.8D-13, 4.5D-13, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 7.422715 4 H s 218 -7.422715 8 H s - 17 -5.279306 1 Si py 67 -5.279306 2 Si py - 103 -4.585790 3 H s 172 4.585790 6 H s - 149 -2.836926 5 H s 195 2.836926 7 H s - 23 -1.638281 1 Si d -1 73 1.638281 2 Si d -1 - + 126 6.795579 4 H s 218 -6.795579 8 H s + 149 -6.127615 5 H s 195 6.127615 7 H s + 17 -4.083691 1 Si py 67 -4.083691 2 Si py + 16 -3.412587 1 Si px 66 -3.412587 2 Si px + 26 1.872362 1 Si d 2 76 -1.872362 2 Si d 2 + Vector 136 Occ=0.000000D+00 E= 1.363209D+00 Symmetry=eu - MO Center= 7.2D-14, 8.7D-14, -1.1D-13, r^2= 6.3D+00 + MO Center= 2.9D-13, 1.2D-13, 5.1D-15, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 6.933113 5 H s 195 -6.933113 7 H s - 103 -5.923406 3 H s 172 5.923406 6 H s - 16 5.279306 1 Si px 66 5.279306 2 Si px - 25 -1.638281 1 Si d 1 75 1.638281 2 Si d 1 - 22 -1.486454 1 Si d -2 72 1.486454 2 Si d -2 - - Vector 137 Occ=0.000000D+00 E= 1.409665D+00 Symmetry=eg - MO Center= 3.0D-13, 8.3D-14, 9.9D-13, r^2= 6.7D+00 + 103 7.461209 3 H s 172 -7.461209 6 H s + 149 -4.309079 5 H s 195 4.309079 7 H s + 16 -4.083691 1 Si px 66 -4.083691 2 Si px + 17 3.412587 1 Si py 67 3.412587 2 Si py + 126 -3.152131 4 H s 218 3.152131 8 H s + + Vector 137 Occ=0.000000D+00 E= 1.409667D+00 Symmetry=eg + MO Center= 8.8D-14, 9.6D-14, -2.0D-13, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 7.933454 3 H s 172 7.933454 6 H s - 149 -5.585524 5 H s 195 -5.585524 7 H s - 16 -4.930561 1 Si px 66 4.930561 2 Si px - 17 3.050191 1 Si py 67 -3.050191 2 Si py - 22 2.745431 1 Si d -2 72 2.745431 2 Si d -2 - - Vector 138 Occ=0.000000D+00 E= 1.409665D+00 Symmetry=eg - MO Center= 3.6D-14, 2.0D-13, -1.2D-12, r^2= 6.7D+00 + 149 7.770507 5 H s 195 7.770507 7 H s + 103 -6.015675 3 H s 172 -6.015675 6 H s + 16 5.791807 1 Si px 66 -5.791807 2 Si px + 22 -2.081763 1 Si d -2 72 -2.081763 2 Si d -2 + 26 -1.903122 1 Si d 2 76 -1.903122 2 Si d 2 + + Vector 138 Occ=0.000000D+00 E= 1.409667D+00 Symmetry=eg + MO Center= 1.4D-13, 6.2D-14, 1.7D-13, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 7.805185 4 H s 218 7.805185 8 H s - 149 -5.935959 5 H s 195 -5.935959 7 H s - 17 -4.930561 1 Si py 67 4.930561 2 Si py - 16 -3.050191 1 Si px 66 3.050191 2 Si px - 26 2.745431 1 Si d 2 76 2.745431 2 Si d 2 - - Vector 139 Occ=0.000000D+00 E= 1.450710D+00 Symmetry=eg - MO Center= -1.9D-13, 2.3D-13, 6.1D-13, r^2= 6.1D+00 + 126 7.959456 4 H s 218 7.959456 8 H s + 17 -5.791807 1 Si py 67 5.791807 2 Si py + 103 -5.499457 3 H s 172 -5.499457 6 H s + 149 -2.459999 5 H s 195 -2.459999 7 H s + 26 2.081763 1 Si d 2 76 2.081763 2 Si d 2 + + Vector 139 Occ=0.000000D+00 E= 1.450711D+00 Symmetry=eg + MO Center= -2.2D-13, 2.6D-13, 1.8D-13, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 6.480607 1 Si px 66 -6.480607 2 Si px - 149 4.831351 5 H s 195 4.831351 7 H s - 17 4.104479 1 Si py 67 -4.104479 2 Si py - 126 -3.722718 4 H s 218 -3.722718 8 H s - 159 -2.117495 5 H pz 205 2.117495 7 H pz - - Vector 140 Occ=0.000000D+00 E= 1.450710D+00 Symmetry=eg - MO Center= 2.9D-13, -7.1D-14, 5.7D-13, r^2= 6.1D+00 + 16 5.473495 1 Si px 66 -5.473495 2 Si px + 17 5.374834 1 Si py 67 -5.374834 2 Si py + 149 4.406528 5 H s 195 4.406528 7 H s + 126 -4.360495 4 H s 218 -4.360495 8 H s + 159 -1.931225 5 H pz 205 1.931225 7 H pz + + Vector 140 Occ=0.000000D+00 E= 1.450711D+00 Symmetry=eg + MO Center= 1.3D-13, 1.3D-13, 1.4D-13, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 6.480607 1 Si py 67 -6.480607 2 Si py - 103 4.938694 3 H s 172 4.938694 6 H s - 16 -4.104479 1 Si px 66 4.104479 2 Si px - 126 -3.429451 4 H s 218 -3.429451 8 H s - 113 -2.164541 3 H pz 182 2.164541 6 H pz - + 17 -5.473495 1 Si py 67 5.473495 2 Si py + 16 5.374834 1 Si px 66 -5.374834 2 Si px + 103 -5.061643 3 H s 172 -5.061643 6 H s + 126 2.570688 4 H s 218 2.570688 8 H s + 149 2.490956 5 H s 195 2.490956 7 H s + Vector 141 Occ=0.000000D+00 E= 1.451215D+00 Symmetry=eu - MO Center= 2.9D-12, -4.4D-12, -7.2D-14, r^2= 5.7D+00 + MO Center= -9.9D-14, -2.6D-14, -8.8D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.069438 3 H s 172 -2.069438 6 H s - 32 1.344855 1 Si d -2 82 -1.344855 2 Si d -2 - 104 1.329315 3 H s 173 -1.329315 6 H s - 17 1.243312 1 Si py 67 1.243312 2 Si py - 126 -1.214141 4 H s 218 1.214141 8 H s - + 103 2.063447 3 H s 172 -2.063447 6 H s + 32 1.340955 1 Si d -2 82 -1.340955 2 Si d -2 + 104 1.325445 3 H s 173 -1.325445 6 H s + 16 -1.268954 1 Si px 66 -1.268954 2 Si px + 149 -1.256995 5 H s 195 1.256995 7 H s + Vector 142 Occ=0.000000D+00 E= 1.451215D+00 Symmetry=eu - MO Center= -5.8D-13, -8.1D-13, -3.5D-13, r^2= 5.7D+00 + MO Center= 1.2D-13, -1.8D-13, -1.9D-13, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 1.895775 5 H s 195 -1.895775 7 H s - 126 -1.688597 4 H s 218 1.688597 8 H s - 36 -1.344855 1 Si d 2 86 1.344855 2 Si d 2 - 16 1.243312 1 Si px 66 1.243312 2 Si px - 150 1.217761 5 H s 196 -1.217761 7 H s - - Vector 143 Occ=0.000000D+00 E= 1.456122D+00 Symmetry=a1g - MO Center= -2.3D-12, 3.3D-12, 2.2D-12, r^2= 7.1D+00 + 126 1.917059 4 H s 218 -1.917059 8 H s + 149 -1.656937 5 H s 195 1.656937 7 H s + 36 1.340955 1 Si d 2 86 -1.340955 2 Si d 2 + 17 -1.268954 1 Si py 67 -1.268954 2 Si py + 127 1.231413 4 H s 219 -1.231413 8 H s + + Vector 143 Occ=0.000000D+00 E= 1.456124D+00 Symmetry=a1g + MO Center= 7.7D-14, 9.7D-14, 5.3D-13, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 22.717191 1 Si s 55 22.717191 2 Si s - 103 -7.590380 3 H s 126 -7.590380 4 H s - 149 -7.590380 5 H s 172 -7.590380 6 H s - 195 -7.590380 7 H s 218 -7.590380 8 H s - 18 5.253546 1 Si pz 68 -5.253546 2 Si pz - + 5 22.717061 1 Si s 55 22.717061 2 Si s + 103 -7.590367 3 H s 126 -7.590367 4 H s + 149 -7.590367 5 H s 172 -7.590367 6 H s + 195 -7.590367 7 H s 218 -7.590367 8 H s + 18 5.253476 1 Si pz 68 -5.253476 2 Si pz + Vector 144 Occ=0.000000D+00 E= 1.456832D+00 Symmetry=a2g - MO Center= 4.3D-13, 1.3D-12, -2.4D-13, r^2= 7.0D+00 + MO Center= 1.4D-13, 5.9D-13, -1.5D-13, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.921793 1 Si f -3 50 1.921793 1 Si f 3 94 -1.921793 2 Si f -3 100 -1.921793 2 Si f 3 - 134 -0.958299 4 H px 158 -0.958299 5 H py - 204 0.958299 7 H py 226 0.958299 8 H px + 134 -0.958300 4 H px 158 -0.958300 5 H py + 204 0.958300 7 H py 226 0.958300 8 H px 111 0.701524 3 H px 112 0.701524 3 H py - - Vector 145 Occ=0.000000D+00 E= 1.469545D+00 Symmetry=a2u - MO Center= 1.3D-13, 5.2D-14, -1.0D-13, r^2= 6.4D+00 + + Vector 145 Occ=0.000000D+00 E= 1.469546D+00 Symmetry=a2u + MO Center= 1.4D-13, 4.2D-13, -1.5D-13, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 22.219039 1 Si s 55 -22.219039 2 Si s - 103 -6.239078 3 H s 126 -6.239078 4 H s - 149 -6.239078 5 H s 172 6.239078 6 H s - 195 6.239078 7 H s 218 6.239078 8 H s - 6 -2.952866 1 Si s 56 2.952866 2 Si s - + 5 22.217597 1 Si s 55 -22.217597 2 Si s + 103 -6.238613 3 H s 126 -6.238613 4 H s + 149 -6.238613 5 H s 172 6.238613 6 H s + 195 6.238613 7 H s 218 6.238613 8 H s + 6 -2.952795 1 Si s 56 2.952795 2 Si s + Vector 146 Occ=0.000000D+00 E= 1.508854D+00 Symmetry=eu - MO Center= -3.1D-13, -5.2D-13, 7.6D-14, r^2= 5.7D+00 + MO Center= -2.0D-14, -3.7D-13, -6.0D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.885875 1 Si d -2 72 -2.885875 2 Si d -2 - 45 -1.921805 1 Si f -2 95 -1.921805 2 Si f -2 - 103 1.082271 3 H s 172 -1.082271 6 H s - 32 1.036050 1 Si d -2 82 -1.036050 2 Si d -2 - 104 0.852698 3 H s 173 -0.852698 6 H s - + 22 2.356274 1 Si d -2 72 -2.356274 2 Si d -2 + 26 1.688006 1 Si d 2 76 -1.688006 2 Si d 2 + 45 -1.569130 1 Si f -2 95 -1.569130 2 Si f -2 + 49 -1.124105 1 Si f 2 99 -1.124105 2 Si f 2 + 149 -0.990048 5 H s 195 0.990048 7 H s + Vector 147 Occ=0.000000D+00 E= 1.508854D+00 Symmetry=eu - MO Center= 2.9D-13, -1.3D-13, -3.9D-13, r^2= 5.7D+00 + MO Center= 7.5D-16, -2.5D-13, 1.9D-13, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.885875 1 Si d 2 76 -2.885875 2 Si d 2 - 49 -1.921805 1 Si f 2 99 -1.921805 2 Si f 2 - 36 1.036050 1 Si d 2 86 -1.036050 2 Si d 2 - 126 0.987984 4 H s 218 -0.987984 8 H s - 149 -0.886565 5 H s 195 0.886565 7 H s - - Vector 148 Occ=0.000000D+00 E= 1.523127D+00 Symmetry=a2u - MO Center= 6.7D-13, -1.7D-13, 3.0D-12, r^2= 6.6D+00 + 26 2.356274 1 Si d 2 76 -2.356274 2 Si d 2 + 22 -1.688006 1 Si d -2 72 1.688006 2 Si d -2 + 49 -1.569130 1 Si f 2 99 -1.569130 2 Si f 2 + 45 1.124105 1 Si f -2 95 1.124105 2 Si f -2 + 126 1.081779 4 H s 218 -1.081779 8 H s + + Vector 148 Occ=0.000000D+00 E= 1.523131D+00 Symmetry=a2u + MO Center= 2.8D-13, -2.7D-13, -3.3D-13, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 22.518838 1 Si s 55 -22.518838 2 Si s - 103 -10.165121 3 H s 126 -10.165121 4 H s - 149 -10.165121 5 H s 172 10.165121 6 H s - 195 10.165121 7 H s 218 10.165121 8 H s - 18 8.743140 1 Si pz 68 8.743140 2 Si pz - - Vector 149 Occ=0.000000D+00 E= 1.568949D+00 Symmetry=a2u - MO Center= 6.4D-13, -3.2D-13, -3.6D-12, r^2= 6.6D+00 + 5 22.516297 1 Si s 55 -22.516297 2 Si s + 103 -10.164603 3 H s 126 -10.164603 4 H s + 149 -10.164603 5 H s 172 10.164603 6 H s + 195 10.164603 7 H s 218 10.164603 8 H s + 18 8.743707 1 Si pz 68 8.743707 2 Si pz + + Vector 149 Occ=0.000000D+00 E= 1.568955D+00 Symmetry=a2u + MO Center= 7.1D-14, 2.8D-13, -2.9D-13, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 68.003069 1 Si s 55 -68.003069 2 Si s - 103 -17.316650 3 H s 126 -17.316650 4 H s - 149 -17.316650 5 H s 172 17.316650 6 H s - 195 17.316650 7 H s 218 17.316650 8 H s - 135 3.841361 4 H py 157 -3.841361 5 H px - + 5 68.005945 1 Si s 55 -68.005945 2 Si s + 103 -17.317740 3 H s 126 -17.317740 4 H s + 149 -17.317740 5 H s 172 17.317740 6 H s + 195 17.317740 7 H s 218 17.317740 8 H s + 135 3.841639 4 H py 157 -3.841639 5 H px + Vector 150 Occ=0.000000D+00 E= 1.569773D+00 Symmetry=eu - MO Center= -7.0D-15, 5.3D-13, 7.0D-15, r^2= 5.5D+00 + MO Center= 8.8D-14, 5.9D-14, 5.7D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.836342 3 H s 172 -2.836342 6 H s - 45 2.339639 1 Si f -2 95 2.339639 2 Si f -2 - 126 -2.240429 4 H s 218 2.240429 8 H s - 158 1.178920 5 H py 204 1.178920 7 H py - 112 0.858841 3 H py 181 0.858841 6 H py - + 126 2.910040 4 H s 218 -2.910040 8 H s + 49 2.363982 1 Si f 2 99 2.363982 2 Si f 2 + 149 -2.053764 5 H s 195 2.053764 7 H s + 158 -1.057847 5 H py 204 -1.057847 7 H py + 112 -1.046891 3 H py 181 -1.046891 6 H py + Vector 151 Occ=0.000000D+00 E= 1.569773D+00 Symmetry=eu - MO Center= 2.5D-13, 3.4D-13, -3.9D-13, r^2= 5.5D+00 + MO Center= 2.4D-14, -1.3D-14, 1.9D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 2.931075 5 H s 195 -2.931075 7 H s - 49 -2.339639 1 Si f 2 99 -2.339639 2 Si f 2 - 126 -1.981613 4 H s 218 1.981613 8 H s - 134 1.080056 4 H px 226 1.080056 8 H px - 111 1.056568 3 H px 180 1.056568 6 H px - - Vector 152 Occ=0.000000D+00 E= 1.594282D+00 Symmetry=a1g - MO Center= 1.3D-13, -1.5D-13, 8.2D-13, r^2= 6.8D+00 + 103 2.865853 3 H s 172 -2.865853 6 H s + 45 2.363982 1 Si f -2 95 2.363982 2 Si f -2 + 149 -2.174483 5 H s 195 2.174483 7 H s + 134 -1.163141 4 H px 226 -1.163141 8 H px + 111 -0.836302 3 H px 180 -0.836302 6 H px + + Vector 152 Occ=0.000000D+00 E= 1.594287D+00 Symmetry=a1g + MO Center= 1.7D-13, 7.6D-14, -2.6D-13, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 24.838687 1 Si s 55 24.838687 2 Si s - 18 8.898922 1 Si pz 68 -8.898922 2 Si pz - 103 -7.698540 3 H s 126 -7.698540 4 H s - 149 -7.698540 5 H s 172 -7.698540 6 H s - 195 -7.698540 7 H s 218 -7.698540 8 H s - + 5 24.839751 1 Si s 55 24.839751 2 Si s + 18 8.899229 1 Si pz 68 -8.899229 2 Si pz + 103 -7.698919 3 H s 126 -7.698919 4 H s + 149 -7.698919 5 H s 172 -7.698919 6 H s + 195 -7.698919 7 H s 218 -7.698919 8 H s + Vector 153 Occ=0.000000D+00 E= 1.600987D+00 Symmetry=eg - MO Center= -2.1D-14, -2.0D-14, 1.2D-12, r^2= 5.2D+00 + MO Center= -1.8D-13, 1.6D-13, -6.4D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.404203 1 Si px 66 -2.404203 2 Si px - 25 2.083759 1 Si d 1 75 2.083759 2 Si d 1 - 48 -1.132698 1 Si f 1 98 1.132698 2 Si f 1 - 17 -1.083186 1 Si py 67 1.083186 2 Si py - 23 0.938813 1 Si d -1 73 0.938813 2 Si d -1 - + 17 -1.879083 1 Si py 67 1.879083 2 Si py + 16 1.849930 1 Si px 66 -1.849930 2 Si px + 23 1.628655 1 Si d -1 73 1.628655 2 Si d -1 + 25 1.603388 1 Si d 1 75 1.603388 2 Si d 1 + 46 -0.885315 1 Si f -1 96 0.885315 2 Si f -1 + Vector 154 Occ=0.000000D+00 E= 1.600987D+00 Symmetry=eg - MO Center= 1.3D-13, 2.0D-13, -5.5D-13, r^2= 5.2D+00 + MO Center= 1.5D-13, 3.5D-13, 1.9D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.404203 1 Si py 67 -2.404203 2 Si py - 23 -2.083759 1 Si d -1 73 -2.083759 2 Si d -1 - 46 1.132698 1 Si f -1 96 -1.132698 2 Si f -1 - 16 1.083186 1 Si px 66 -1.083186 2 Si px - 25 0.938813 1 Si d 1 75 0.938813 2 Si d 1 - - Vector 155 Occ=0.000000D+00 E= 1.752339D+00 Symmetry=a2u - MO Center= -1.6D-14, -1.7D-13, 3.3D-13, r^2= 4.5D+00 + 16 1.879083 1 Si px 66 -1.879083 2 Si px + 17 1.849930 1 Si py 67 -1.849930 2 Si py + 25 1.628655 1 Si d 1 75 1.628655 2 Si d 1 + 23 -1.603388 1 Si d -1 73 -1.603388 2 Si d -1 + 48 -0.885315 1 Si f 1 98 0.885315 2 Si f 1 + + Vector 155 Occ=0.000000D+00 E= 1.752340D+00 Symmetry=a2u + MO Center= -7.3D-14, -3.4D-13, -3.8D-13, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 25.256112 1 Si s 55 -25.256112 2 Si s - 18 -6.599948 1 Si pz 68 -6.599948 2 Si pz - 103 -4.217874 3 H s 126 -4.217874 4 H s - 149 -4.217874 5 H s 172 4.217874 6 H s - 195 4.217874 7 H s 218 4.217874 8 H s - - Vector 156 Occ=0.000000D+00 E= 1.805030D+00 Symmetry=a1g - MO Center= -4.7D-13, -3.2D-13, 1.0D-12, r^2= 5.1D+00 + 5 25.258042 1 Si s 55 -25.258042 2 Si s + 18 -6.599889 1 Si pz 68 -6.599889 2 Si pz + 103 -4.218422 3 H s 126 -4.218422 4 H s + 149 -4.218422 5 H s 172 4.218422 6 H s + 195 4.218422 7 H s 218 4.218422 8 H s + + Vector 156 Occ=0.000000D+00 E= 1.805032D+00 Symmetry=a1g + MO Center= 2.6D-14, 3.0D-13, 7.7D-13, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 4.028134 1 Si s 55 4.028134 2 Si s - 102 -1.523917 3 H s 125 -1.523917 4 H s - 148 -1.523917 5 H s 171 -1.523917 6 H s - 194 -1.523917 7 H s 217 -1.523917 8 H s - 24 -1.033418 1 Si d 0 74 -1.033418 2 Si d 0 - - Vector 157 Occ=0.000000D+00 E= 1.832040D+00 Symmetry=eg - MO Center= -1.3D-13, -5.3D-13, 2.7D-13, r^2= 6.4D+00 + 5 4.028973 1 Si s 55 4.028973 2 Si s + 102 -1.523949 3 H s 125 -1.523949 4 H s + 148 -1.523949 5 H s 171 -1.523949 6 H s + 194 -1.523949 7 H s 217 -1.523949 8 H s + 24 -1.033463 1 Si d 0 74 -1.033463 2 Si d 0 + + Vector 157 Occ=0.000000D+00 E= 1.832041D+00 Symmetry=eg + MO Center= -3.3D-14, -2.2D-13, 3.3D-14, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.759396 1 Si d 1 75 5.759396 2 Si d 1 - 23 2.617225 1 Si d -1 73 2.617225 2 Si d -1 - 103 2.592637 3 H s 172 2.592637 6 H s - 149 -2.138553 5 H s 195 -2.138553 7 H s - 102 1.639197 3 H s 171 1.639197 6 H s - - Vector 158 Occ=0.000000D+00 E= 1.832040D+00 Symmetry=eg - MO Center= 1.2D-13, -1.6D-13, -1.4D-13, r^2= 6.4D+00 + 25 6.065397 1 Si d 1 75 6.065397 2 Si d 1 + 103 2.433656 3 H s 172 2.433656 6 H s + 149 -2.360773 5 H s 195 -2.360773 7 H s + 23 1.797602 1 Si d -1 73 1.797602 2 Si d -1 + 35 1.599613 1 Si d 1 85 1.599613 2 Si d 1 + + Vector 158 Occ=0.000000D+00 E= 1.832041D+00 Symmetry=eg + MO Center= -1.0D-14, 3.3D-14, -1.4D-13, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 5.759396 1 Si d -1 73 5.759396 2 Si d -1 - 126 -2.731554 4 H s 218 -2.731554 8 H s - 25 -2.617225 1 Si d 1 75 -2.617225 2 Si d 1 - 149 1.759025 5 H s 195 1.759025 7 H s - 125 -1.727028 4 H s 217 -1.727028 8 H s - + 23 6.065397 1 Si d -1 73 6.065397 2 Si d -1 + 126 -2.768064 4 H s 218 -2.768064 8 H s + 25 -1.797602 1 Si d 1 75 -1.797602 2 Si d 1 + 125 -1.750105 4 H s 217 -1.750105 8 H s + 33 1.599613 1 Si d -1 83 1.599613 2 Si d -1 + Vector 159 Occ=0.000000D+00 E= 1.895999D+00 Symmetry=a1u - MO Center= 2.0D-15, 6.4D-13, 8.1D-14, r^2= 4.4D+00 + MO Center= -7.9D-14, 7.3D-13, 1.3D-13, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.050536 1 Si f -3 43 1.050536 1 Si f 3 87 1.050536 2 Si f -3 93 1.050536 2 Si f 3 - 131 -0.810583 4 H px 155 -0.810583 5 H py - 201 -0.810583 7 H py 223 -0.810583 8 H px + 131 -0.810584 4 H px 155 -0.810584 5 H py + 201 -0.810584 7 H py 223 -0.810584 8 H px 108 0.593388 3 H px 109 0.593388 3 H py - - Vector 160 Occ=0.000000D+00 E= 1.929207D+00 Symmetry=a1g - MO Center= -5.4D-14, -8.2D-14, 5.4D-15, r^2= 5.6D+00 + + Vector 160 Occ=0.000000D+00 E= 1.929208D+00 Symmetry=a1g + MO Center= 2.5D-14, 2.7D-14, 1.8D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 13.692074 1 Si s 55 13.692074 2 Si s - 103 -5.281517 3 H s 126 -5.281517 4 H s - 149 -5.281517 5 H s 172 -5.281517 6 H s - 195 -5.281517 7 H s 218 -5.281517 8 H s - 3 2.029037 1 Si s 53 2.029037 2 Si s - + 5 13.692384 1 Si s 55 13.692384 2 Si s + 103 -5.281597 3 H s 126 -5.281597 4 H s + 149 -5.281597 5 H s 172 -5.281597 6 H s + 195 -5.281597 7 H s 218 -5.281597 8 H s + 3 2.029004 1 Si s 53 2.029004 2 Si s + Vector 161 Occ=0.000000D+00 E= 1.962674D+00 Symmetry=eu - MO Center= 1.2D-13, -4.0D-13, -5.2D-14, r^2= 6.4D+00 + MO Center= -1.4D-13, -5.1D-13, -1.6D-13, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.633650 1 Si d -2 72 -3.633650 2 Si d -2 - 158 2.161591 5 H py 204 2.161591 7 H py - 134 -1.843798 4 H px 226 -1.843798 8 H px - 32 1.771021 1 Si d -2 82 -1.771021 2 Si d -2 - 102 1.387769 3 H s 171 -1.387769 6 H s - + 26 3.653318 1 Si d 2 76 -3.653318 2 Si d 2 + 36 1.780611 1 Si d 2 86 -1.780611 2 Si d 2 + 111 -1.695425 3 H px 180 -1.695425 6 H px + 112 -1.512515 3 H py 181 -1.512515 6 H py + 125 1.308998 4 H s 217 -1.308998 8 H s + Vector 162 Occ=0.000000D+00 E= 1.962674D+00 Symmetry=eu - MO Center= -1.3D-13, -2.6D-13, -7.1D-14, r^2= 6.4D+00 + MO Center= 3.8D-14, -3.4D-13, 7.9D-14, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 3.633650 1 Si d 2 76 -3.633650 2 Si d 2 - 36 1.771021 1 Si d 2 86 -1.771021 2 Si d 2 - 112 -1.707935 3 H py 181 -1.707935 6 H py - 111 -1.482732 3 H px 180 -1.482732 6 H px - 148 -1.325759 5 H s 194 1.325759 7 H s - + 22 3.653318 1 Si d -2 72 -3.653318 2 Si d -2 + 134 -2.142593 4 H px 226 -2.142593 8 H px + 158 1.884479 5 H py 204 1.884479 7 H py + 32 1.780611 1 Si d -2 82 -1.780611 2 Si d -2 + 102 1.395285 3 H s 171 -1.395285 6 H s + Vector 163 Occ=0.000000D+00 E= 1.963632D+00 Symmetry=eg - MO Center= -6.9D-13, 1.1D-12, -3.3D-13, r^2= 5.5D+00 + MO Center= 1.5D-12, 1.3D-12, 4.0D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.962753 1 Si d -2 72 2.962753 2 Si d -2 - 103 1.870166 3 H s 172 1.870166 6 H s - 158 1.736065 5 H py 204 -1.736065 7 H py - 126 -1.670729 4 H s 218 -1.670729 8 H s - 26 -1.345717 1 Si d 2 76 -1.345717 2 Si d 2 - + 26 3.170201 1 Si d 2 76 3.170201 2 Si d 2 + 126 1.964653 4 H s 218 1.964653 8 H s + 149 -1.501396 5 H s 195 -1.501396 7 H s + 125 1.395109 4 H s 217 1.395109 8 H s + 111 -1.288351 3 H px 180 1.288351 6 H px + Vector 164 Occ=0.000000D+00 E= 1.963632D+00 Symmetry=eg - MO Center= 2.0D-12, 6.6D-14, 1.2D-12, r^2= 5.5D+00 + MO Center= -6.8D-13, -1.8D-13, 1.6D-12, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.962753 1 Si d 2 76 2.962753 2 Si d 2 - 149 -2.044336 5 H s 195 -2.044336 7 H s - 148 -1.451703 5 H s 194 -1.451703 7 H s - 134 -1.365172 4 H px 226 1.365172 8 H px - 22 1.345717 1 Si d -2 72 1.345717 2 Si d -2 - + 22 3.170201 1 Si d -2 72 3.170201 2 Si d -2 + 103 2.001124 3 H s 172 2.001124 6 H s + 134 -1.684485 4 H px 226 1.684485 8 H px + 102 1.421007 3 H s 171 1.421007 6 H s + 149 -1.401754 5 H s 195 -1.401754 7 H s + Vector 165 Occ=0.000000D+00 E= 1.976601D+00 Symmetry=a2u - MO Center= -1.2D-12, -1.2D-12, -1.2D-12, r^2= 6.0D+00 + MO Center= -4.2D-13, -1.5D-12, -7.3D-13, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 10.947523 1 Si s 55 -10.947523 2 Si s - 103 -3.201499 3 H s 126 -3.201499 4 H s - 149 -3.201499 5 H s 172 3.201499 6 H s - 195 3.201499 7 H s 218 3.201499 8 H s - 24 2.285207 1 Si d 0 74 -2.285207 2 Si d 0 - - Vector 166 Occ=0.000000D+00 E= 2.064862D+00 Symmetry=a2g - MO Center= 1.1D-13, 5.2D-13, -9.4D-14, r^2= 4.8D+00 + 5 10.947526 1 Si s 55 -10.947526 2 Si s + 103 -3.201527 3 H s 126 -3.201527 4 H s + 149 -3.201527 5 H s 172 3.201527 6 H s + 195 3.201527 7 H s 218 3.201527 8 H s + 24 2.285194 1 Si d 0 74 -2.285194 2 Si d 0 + + Vector 166 Occ=0.000000D+00 E= 2.064863D+00 Symmetry=a2g + MO Center= 1.2D-13, 6.1D-13, -1.5D-13, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.087586 1 Si f -3 43 1.087586 1 Si f 3 @@ -3076,259 +3124,259 @@ File balance: exchanges= 1 moved= 213 time= 2.3 131 -0.922914 4 H px 155 -0.922914 5 H py 201 0.922914 7 H py 223 0.922914 8 H px 108 0.675620 3 H px 109 0.675620 3 H py - - Vector 167 Occ=0.000000D+00 E= 2.078084D+00 Symmetry=eg - MO Center= 3.8D-13, -3.0D-13, -1.5D-13, r^2= 4.6D+00 + + Vector 167 Occ=0.000000D+00 E= 2.078085D+00 Symmetry=eg + MO Center= -1.1D-14, -5.8D-14, 4.9D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.030827 1 Si d 1 75 3.030827 2 Si d 1 - 22 3.001431 1 Si d -2 72 3.001431 2 Si d -2 - 102 2.397214 3 H s 171 2.397214 6 H s - 103 2.217321 3 H s 172 2.217321 6 H s - 148 -2.116827 5 H s 194 -2.116827 7 H s - - Vector 168 Occ=0.000000D+00 E= 2.078084D+00 Symmetry=eg - MO Center= -2.1D-13, -8.1D-13, -4.0D-13, r^2= 4.6D+00 + 25 3.230737 1 Si d 1 75 3.230737 2 Si d 1 + 22 2.556623 1 Si d -2 72 2.556623 2 Si d -2 + 148 -2.444334 5 H s 194 -2.444334 7 H s + 149 -2.260876 5 H s 195 -2.260876 7 H s + 26 2.057821 1 Si d 2 76 2.057821 2 Si d 2 + + Vector 168 Occ=0.000000D+00 E= 2.078085D+00 Symmetry=eg + MO Center= 4.5D-14, -3.0D-14, 3.4D-14, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.030827 1 Si d -1 73 3.030827 2 Si d -1 - 26 -3.001431 1 Si d 2 76 -3.001431 2 Si d 2 - 125 -2.606183 4 H s 217 -2.606183 8 H s - 126 -2.410607 4 H s 218 -2.410607 8 H s - 148 1.545914 5 H s 194 1.545914 7 H s - + 23 3.230737 1 Si d -1 73 3.230737 2 Si d -1 + 125 -2.590154 4 H s 217 -2.590154 8 H s + 26 -2.556623 1 Si d 2 76 -2.556623 2 Si d 2 + 126 -2.395751 4 H s 218 -2.395751 8 H s + 22 2.057821 1 Si d -2 72 2.057821 2 Si d -2 + Vector 169 Occ=0.000000D+00 E= 2.088175D+00 Symmetry=eu - MO Center= -6.4D-13, -4.3D-13, -8.5D-13, r^2= 5.4D+00 + MO Center= -6.2D-14, -7.6D-13, -2.0D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 113 1.708154 3 H pz 182 1.708154 6 H pz - 134 -1.526990 4 H px 226 -1.526990 8 H px - 103 -1.515414 3 H s 172 1.515414 6 H s - 102 1.443865 3 H s 171 -1.443865 6 H s - 158 1.359790 5 H py 204 1.359790 7 H py - + 159 1.681122 5 H pz 205 1.681122 7 H pz + 149 -1.491423 5 H s 195 1.491423 7 H s + 16 -1.418756 1 Si px 66 -1.418756 2 Si px + 148 1.421019 5 H s 194 -1.421019 7 H s + 10 -1.390887 1 Si px 60 -1.390887 2 Si px + Vector 170 Occ=0.000000D+00 E= 2.088175D+00 Symmetry=eu - MO Center= -1.4D-13, -2.8D-13, -1.3D-13, r^2= 5.4D+00 + MO Center= -1.3D-13, -6.8D-14, 1.7D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 136 1.619617 4 H pz 228 1.619617 8 H pz - 126 -1.436867 4 H s 218 1.436867 8 H s - 125 1.369027 4 H s 217 -1.369027 8 H s - 36 1.347174 1 Si d 2 86 -1.347174 2 Si d 2 - 159 -1.338992 5 H pz 205 -1.338992 7 H pz - - Vector 171 Occ=0.000000D+00 E= 2.121001D+00 Symmetry=a2u - MO Center= -5.1D-14, 7.6D-13, 3.5D-13, r^2= 5.2D+00 + 136 1.662270 4 H pz 228 1.662270 8 H pz + 126 -1.474698 4 H s 218 1.474698 8 H s + 17 1.418756 1 Si py 67 1.418756 2 Si py + 158 -1.412739 5 H py 204 -1.412739 7 H py + 125 1.405084 4 H s 217 -1.405084 8 H s + + Vector 171 Occ=0.000000D+00 E= 2.121003D+00 Symmetry=a2u + MO Center= -1.0D-13, -1.8D-13, 4.4D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.553274 1 Si s 55 -6.553274 2 Si s - 103 -4.175878 3 H s 126 -4.175878 4 H s - 149 -4.175878 5 H s 172 4.175878 6 H s - 195 4.175878 7 H s 218 4.175878 8 H s - 18 4.129884 1 Si pz 68 4.129884 2 Si pz - - Vector 172 Occ=0.000000D+00 E= 2.222408D+00 Symmetry=eg - MO Center= 1.6D-13, -2.3D-13, 2.7D-13, r^2= 6.1D+00 + 5 6.554196 1 Si s 55 -6.554196 2 Si s + 103 -4.176173 3 H s 126 -4.176173 4 H s + 149 -4.176173 5 H s 172 4.176173 6 H s + 195 4.176173 7 H s 218 4.176173 8 H s + 18 4.130024 1 Si pz 68 4.130024 2 Si pz + + Vector 172 Occ=0.000000D+00 E= 2.222410D+00 Symmetry=eg + MO Center= 2.8D-14, 9.4D-14, 2.7D-14, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 5.717980 4 H s 218 5.717980 8 H s - 103 -4.940891 3 H s 172 -4.940891 6 H s - 17 -4.238549 1 Si py 67 4.238549 2 Si py - 11 -3.112605 1 Si py 61 3.112605 2 Si py - 135 -2.001126 4 H py 227 2.001126 8 H py - - Vector 173 Occ=0.000000D+00 E= 2.222408D+00 Symmetry=eg - MO Center= -2.5D-13, -1.5D-13, -8.3D-14, r^2= 6.1D+00 + 126 6.192766 4 H s 218 6.192766 8 H s + 17 -4.062569 1 Si py 67 4.062569 2 Si py + 149 -3.402735 5 H s 195 -3.402735 7 H s + 11 -2.983322 1 Si py 61 2.983322 2 Si py + 103 -2.790030 3 H s 172 -2.790030 6 H s + + Vector 173 Occ=0.000000D+00 E= 2.222410D+00 Symmetry=eg + MO Center= 2.5D-14, -8.0D-15, 3.3D-14, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 6.153902 5 H s 195 6.153902 7 H s - 16 4.238549 1 Si px 66 -4.238549 2 Si px - 103 -3.749930 3 H s 172 -3.749930 6 H s - 10 3.112605 1 Si px 60 -3.112605 2 Si px - 126 -2.403972 4 H s 218 -2.403972 8 H s - - Vector 174 Occ=0.000000D+00 E= 2.228057D+00 Symmetry=eu - MO Center= 8.3D-13, -9.5D-13, 1.3D-13, r^2= 5.9D+00 + 103 5.539965 3 H s 172 5.539965 6 H s + 149 -5.186220 5 H s 195 -5.186220 7 H s + 16 -4.062569 1 Si px 66 4.062569 2 Si px + 10 -2.983322 1 Si px 60 2.983322 2 Si px + 157 -1.808618 5 H px 203 1.808618 7 H px + + Vector 174 Occ=0.000000D+00 E= 2.228056D+00 Symmetry=eu + MO Center= 9.1D-14, -2.9D-14, -6.8D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.710030 3 H s 172 -4.710030 6 H s - 126 -3.135975 4 H s 218 3.135975 8 H s - 11 2.529733 1 Si py 61 2.529733 2 Si py - 10 -1.716715 1 Si px 60 -1.716715 2 Si px - 17 1.689163 1 Si py 67 1.689163 2 Si py - - Vector 175 Occ=0.000000D+00 E= 2.228057D+00 Symmetry=eu - MO Center= 6.9D-14, 2.7D-14, -1.5D-14, r^2= 5.9D+00 + 126 4.631710 4 H s 218 -4.631710 8 H s + 103 -3.392266 3 H s 172 3.392266 6 H s + 11 -3.057239 1 Si py 61 -3.057239 2 Si py + 17 -2.041391 1 Si py 67 -2.041391 2 Si py + 135 -2.024709 4 H py 227 -2.024709 8 H py + + Vector 175 Occ=0.000000D+00 E= 2.228056D+00 Symmetry=eu + MO Center= -3.4D-14, -6.7D-15, 4.5D-14, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 4.529893 5 H s 195 -4.529893 7 H s - 126 -3.628119 4 H s 218 3.628119 8 H s - 10 2.529733 1 Si px 60 2.529733 2 Si px - 157 2.015615 5 H px 203 2.015615 7 H px - 154 1.770219 5 H px 200 1.770219 7 H px - + 149 4.632645 5 H s 195 -4.632645 7 H s + 103 -3.389712 3 H s 172 3.389712 6 H s + 10 3.057239 1 Si px 60 3.057239 2 Si px + 16 2.041391 1 Si px 66 2.041391 2 Si px + 157 2.025165 5 H px 203 2.025165 7 H px + Vector 176 Occ=0.000000D+00 E= 2.229438D+00 Symmetry=a1g - MO Center= -8.7D-13, 9.9D-13, -5.0D-15, r^2= 4.7D+00 + MO Center= -3.1D-14, -2.4D-14, 6.7D-14, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 2.850878 1 Si pz 62 -2.850878 2 Si pz - 24 2.779541 1 Si d 0 74 2.779541 2 Si d 0 - 29 -1.110541 1 Si d 0 79 -1.110541 2 Si d 0 - 34 1.086957 1 Si d 0 84 1.086957 2 Si d 0 - 18 -1.059555 1 Si pz 68 1.059555 2 Si pz - + 12 2.850875 1 Si pz 62 -2.850875 2 Si pz + 24 2.779545 1 Si d 0 74 2.779545 2 Si d 0 + 29 -1.110542 1 Si d 0 79 -1.110542 2 Si d 0 + 34 1.086961 1 Si d 0 84 1.086961 2 Si d 0 + 18 -1.059583 1 Si pz 68 1.059583 2 Si pz + Vector 177 Occ=0.000000D+00 E= 3.045188D+00 Symmetry=eg - MO Center= 1.4D-13, 3.5D-14, 4.1D-14, r^2= 4.3D+00 + MO Center= 6.1D-14, 2.9D-14, 4.5D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 5.648067 5 H s 195 5.648067 7 H s - 16 4.721759 1 Si px 66 -4.721759 2 Si px - 126 -2.957804 4 H s 218 -2.957804 8 H s - 103 -2.690263 3 H s 172 -2.690263 6 H s - 10 2.169852 1 Si px 60 -2.169852 2 Si px - + 149 5.468415 5 H s 195 5.468415 7 H s + 16 4.284507 1 Si px 66 -4.284507 2 Si px + 126 -3.965418 4 H s 218 -3.965418 8 H s + 17 2.431284 1 Si py 67 -2.431284 2 Si py + 10 1.968910 1 Si px 60 -1.968910 2 Si px + Vector 178 Occ=0.000000D+00 E= 3.045188D+00 Symmetry=eg - MO Center= -1.5D-13, 3.5D-13, -2.8D-14, r^2= 4.3D+00 + MO Center= -4.2D-14, 8.5D-14, -2.9D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.968602 3 H s 172 4.968602 6 H s - 126 -4.814137 4 H s 218 -4.814137 8 H s - 17 4.721759 1 Si py 67 -4.721759 2 Si py - 11 2.169852 1 Si py 61 -2.169852 2 Si py - 16 -1.404616 1 Si px 66 1.404616 2 Si px - + 103 5.446626 3 H s 172 5.446626 6 H s + 17 4.284507 1 Si py 67 -4.284507 2 Si py + 126 -4.024947 4 H s 218 -4.024947 8 H s + 16 -2.431284 1 Si px 66 2.431284 2 Si px + 11 1.968910 1 Si py 61 -1.968910 2 Si py + Vector 179 Occ=0.000000D+00 E= 3.086977D+00 Symmetry=eu - MO Center= 4.3D-15, -3.2D-13, -6.0D-14, r^2= 4.8D+00 + MO Center= 1.3D-14, 2.5D-14, -1.4D-14, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 5.040354 4 H s 218 -5.040354 8 H s - 103 -4.304861 3 H s 172 4.304861 6 H s - 17 -4.245517 1 Si py 67 -4.245517 2 Si py - 11 -1.687835 1 Si py 61 -1.687835 2 Si py - 135 -1.025576 4 H py 227 -1.025576 8 H py - + 149 5.270169 5 H s 195 -5.270169 7 H s + 126 -3.821637 4 H s 218 3.821637 8 H s + 16 3.722097 1 Si px 66 3.722097 2 Si px + 17 2.112116 1 Si py 67 2.112116 2 Si py + 10 1.479741 1 Si px 60 1.479741 2 Si px + Vector 180 Occ=0.000000D+00 E= 3.086977D+00 Symmetry=eu - MO Center= 2.1D-14, -1.5D-14, -3.2D-14, r^2= 4.8D+00 + MO Center= -3.6D-14, 1.8D-14, -6.1D-14, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 5.395462 5 H s 195 -5.395462 7 H s - 16 4.245517 1 Si px 66 4.245517 2 Si px - 103 -3.334686 3 H s 172 3.334686 6 H s - 126 -2.060776 4 H s 218 2.060776 8 H s - 10 1.687835 1 Si px 60 1.687835 2 Si px - - Vector 181 Occ=0.000000D+00 E= 3.100879D+00 Symmetry=a1g - MO Center= 1.2D-13, 3.7D-13, -1.2D-12, r^2= 4.0D+00 + 103 5.249157 3 H s 172 -5.249157 6 H s + 126 -3.879043 4 H s 218 3.879043 8 H s + 17 3.722097 1 Si py 67 3.722097 2 Si py + 16 -2.112116 1 Si px 66 -2.112116 2 Si px + 11 1.479741 1 Si py 61 1.479741 2 Si py + + Vector 181 Occ=0.000000D+00 E= 3.100882D+00 Symmetry=a1g + MO Center= 6.8D-14, -7.6D-15, 8.4D-13, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 16.158892 1 Si s 55 16.158892 2 Si s - 103 -5.945228 3 H s 126 -5.945228 4 H s - 149 -5.945228 5 H s 172 -5.945228 6 H s - 195 -5.945228 7 H s 218 -5.945228 8 H s - 12 3.289870 1 Si pz 62 -3.289870 2 Si pz - - Vector 182 Occ=0.000000D+00 E= 3.352195D+00 Symmetry=a2u - MO Center= 2.7D-14, 5.6D-14, 5.1D-13, r^2= 5.4D+00 + 5 16.158950 1 Si s 55 16.158950 2 Si s + 103 -5.945253 3 H s 126 -5.945253 4 H s + 149 -5.945253 5 H s 172 -5.945253 6 H s + 195 -5.945253 7 H s 218 -5.945253 8 H s + 12 3.289858 1 Si pz 62 -3.289858 2 Si pz + + Vector 182 Occ=0.000000D+00 E= 3.352192D+00 Symmetry=a2u + MO Center= 4.5D-14, 3.3D-14, -1.3D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 18.386636 1 Si s 55 -18.386636 2 Si s - 18 -5.352712 1 Si pz 68 -5.352712 2 Si pz - 103 -2.552779 3 H s 126 -2.552779 4 H s - 149 -2.552779 5 H s 172 2.552779 6 H s - 195 2.552779 7 H s 218 2.552779 8 H s - - Vector 183 Occ=0.000000D+00 E= 3.427317D+00 Symmetry=a1g - MO Center= 5.6D-14, -1.6D-13, -2.6D-14, r^2= 5.4D+00 + 5 18.386616 1 Si s 55 -18.386616 2 Si s + 18 -5.352705 1 Si pz 68 -5.352705 2 Si pz + 103 -2.552778 3 H s 126 -2.552778 4 H s + 149 -2.552778 5 H s 172 2.552778 6 H s + 195 2.552778 7 H s 218 2.552778 8 H s + + Vector 183 Occ=0.000000D+00 E= 3.427322D+00 Symmetry=a1g + MO Center= -6.0D-14, 4.7D-14, 7.5D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 11.509888 1 Si s 55 11.509888 2 Si s - 18 3.465342 1 Si pz 68 -3.465342 2 Si pz - 103 -3.063714 3 H s 126 -3.063714 4 H s - 149 -3.063714 5 H s 172 -3.063714 6 H s - 195 -3.063714 7 H s 218 -3.063714 8 H s - - Vector 184 Occ=0.000000D+00 E= 3.625621D+00 Symmetry=eu - MO Center= 4.7D-15, -1.4D-14, -1.0D-14, r^2= 4.1D+00 + 5 11.510300 1 Si s 55 11.510300 2 Si s + 18 3.465440 1 Si pz 68 -3.465440 2 Si pz + 103 -3.063851 3 H s 126 -3.063851 4 H s + 149 -3.063851 5 H s 172 -3.063851 6 H s + 195 -3.063851 7 H s 218 -3.063851 8 H s + + Vector 184 Occ=0.000000D+00 E= 3.625617D+00 Symmetry=eu + MO Center= -6.5D-15, -1.9D-14, -8.3D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 3.639191 1 Si px 60 3.639191 2 Si px - 102 -3.243686 3 H s 171 3.243686 6 H s - 148 2.603197 5 H s 194 -2.603197 7 H s - 103 -1.947986 3 H s 172 1.947986 6 H s - 7 1.787101 1 Si px 57 1.787101 2 Si px - - Vector 185 Occ=0.000000D+00 E= 3.625621D+00 Symmetry=eu - MO Center= -1.3D-15, -2.8D-15, 4.2D-15, r^2= 4.1D+00 + 10 3.799779 1 Si px 60 3.799779 2 Si px + 148 3.423543 5 H s 194 -3.423543 7 H s + 149 2.056015 5 H s 195 -2.056015 7 H s + 125 -1.964133 4 H s 217 1.964133 8 H s + 7 1.865961 1 Si px 57 1.865961 2 Si px + + Vector 185 Occ=0.000000D+00 E= 3.625617D+00 Symmetry=eu + MO Center= -1.2D-14, -6.2D-15, -2.5D-14, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 3.639191 1 Si py 61 3.639191 2 Si py - 125 -3.375699 4 H s 217 3.375699 8 H s - 148 2.242530 5 H s 194 -2.242530 7 H s - 126 -2.027266 4 H s 218 2.027266 8 H s - 8 1.787101 1 Si py 58 1.787101 2 Si py - - Vector 186 Occ=0.000000D+00 E= 3.641775D+00 Symmetry=eg - MO Center= 7.4D-14, -2.3D-14, 3.8D-14, r^2= 4.8D+00 + 11 3.799779 1 Si py 61 3.799779 2 Si py + 102 3.110576 3 H s 171 -3.110576 6 H s + 125 -2.819174 4 H s 217 2.819174 8 H s + 8 1.865961 1 Si py 58 1.865961 2 Si py + 103 1.868062 3 H s 172 -1.868062 6 H s + + Vector 186 Occ=0.000000D+00 E= 3.641779D+00 Symmetry=eg + MO Center= -6.5D-14, 1.8D-14, -4.0D-14, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 -3.521221 3 H s 148 3.509039 5 H s - 171 -3.521221 6 H s 194 3.509039 7 H s - 10 3.476601 1 Si px 60 -3.476601 2 Si px - 25 -2.763978 1 Si d 1 75 -2.763978 2 Si d 1 - 103 -1.944456 3 H s 149 1.937728 5 H s - - Vector 187 Occ=0.000000D+00 E= 3.641775D+00 Symmetry=eg - MO Center= 2.0D-14, 4.3D-14, 2.8D-14, r^2= 4.8D+00 + 148 3.725340 5 H s 194 3.725340 7 H s + 10 3.563581 1 Si px 60 -3.563581 2 Si px + 102 -3.258249 3 H s 171 -3.258249 6 H s + 25 -2.833145 1 Si d 1 75 -2.833145 2 Si d 1 + 149 2.057190 5 H s 195 2.057190 7 H s + + Vector 187 Occ=0.000000D+00 E= 3.641779D+00 Symmetry=eg + MO Center= 8.4D-16, 1.1D-14, 1.3D-14, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 125 4.058922 4 H s 217 4.058922 8 H s - 11 -3.476601 1 Si py 61 3.476601 2 Si py - 23 -2.763978 1 Si d -1 73 -2.763978 2 Si d -1 - 126 2.241380 4 H s 218 2.241380 8 H s - 148 -2.040012 5 H s 194 -2.040012 7 H s - + 125 4.031977 4 H s 217 4.031977 8 H s + 11 -3.563581 1 Si py 61 3.563581 2 Si py + 23 -2.833145 1 Si d -1 73 -2.833145 2 Si d -1 + 102 -2.420501 3 H s 171 -2.420501 6 H s + 126 2.226519 4 H s 218 2.226519 8 H s + Vector 188 Occ=0.000000D+00 E= 3.656011D+00 Symmetry=a2u - MO Center= -1.1D-14, 3.2D-15, 1.6D-13, r^2= 2.9D+00 + MO Center= -4.8D-15, 4.1D-14, 1.4D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 6.977835 1 Si s 55 -6.977835 2 Si s - 18 -6.774097 1 Si pz 68 -6.774097 2 Si pz - 12 -3.227980 1 Si pz 62 -3.227980 2 Si pz - 6 2.984089 1 Si s 56 -2.984089 2 Si s - 24 2.837741 1 Si d 0 74 -2.837741 2 Si d 0 - - Vector 189 Occ=0.000000D+00 E= 3.956654D+00 Symmetry=eg - MO Center= -2.4D-14, -1.1D-13, -1.4D-13, r^2= 5.5D+00 + 5 6.977692 1 Si s 55 -6.977692 2 Si s + 18 -6.774155 1 Si pz 68 -6.774155 2 Si pz + 12 -3.227981 1 Si pz 62 -3.227981 2 Si pz + 6 2.984148 1 Si s 56 -2.984148 2 Si s + 24 2.837755 1 Si d 0 74 -2.837755 2 Si d 0 + + Vector 189 Occ=0.000000D+00 E= 3.956655D+00 Symmetry=eg + MO Center= -3.7D-14, -6.9D-14, -9.9D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.637733 1 Si py 67 -0.637733 2 Si py - 11 -0.527699 1 Si py 61 0.527699 2 Si py - 139 -0.435012 4 H d 0 231 -0.435012 8 H d 0 - 126 -0.385177 4 H s 218 -0.385177 8 H s - 161 0.325576 5 H d -1 207 0.325576 7 H d -1 - - Vector 190 Occ=0.000000D+00 E= 3.956654D+00 Symmetry=eg - MO Center= -6.9D-14, -6.8D-14, 7.4D-15, r^2= 5.5D+00 + 16 0.497559 1 Si px 66 -0.497559 2 Si px + 116 -0.442318 3 H d 0 185 -0.442318 6 H d 0 + 10 -0.411719 1 Si px 60 0.411719 2 Si px + 17 -0.400221 1 Si py 67 0.400221 2 Si py + 103 -0.391638 3 H s 172 -0.391638 6 H s + + Vector 190 Occ=0.000000D+00 E= 3.956655D+00 Symmetry=eg + MO Center= -3.4D-14, -1.2D-13, -1.5D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.637733 1 Si px 66 -0.637733 2 Si px - 10 -0.527699 1 Si px 60 0.527699 2 Si px - 162 0.423396 5 H d 0 208 0.423396 7 H d 0 - 149 0.374892 5 H s 195 0.374892 7 H s - 116 -0.330067 3 H d 0 140 -0.331608 4 H d 1 - - Vector 191 Occ=0.000000D+00 E= 3.974392D+00 Symmetry=a2g - MO Center= -2.5D-14, -5.0D-14, -7.2D-13, r^2= 5.7D+00 + 17 0.497559 1 Si py 67 -0.497559 2 Si py + 11 -0.411719 1 Si py 61 0.411719 2 Si py + 139 -0.407037 4 H d 0 231 -0.407037 8 H d 0 + 16 0.400221 1 Si px 66 -0.400221 2 Si px + 126 -0.360399 4 H s 162 0.359081 5 H d 0 + + Vector 191 Occ=0.000000D+00 E= 3.974391D+00 Symmetry=a2g + MO Center= -1.6D-14, -5.9D-14, -9.2D-13, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 -0.328504 4 H d 1 161 0.328504 5 H d -1 207 0.328504 7 H d -1 232 -0.328504 8 H d 1 - 118 0.324466 3 H d 2 187 0.324466 6 H d 2 + 118 0.324465 3 H d 2 187 0.324465 6 H d 2 137 -0.280995 4 H d -2 160 0.280995 5 H d -2 206 0.280995 7 H d -2 229 -0.280995 8 H d -2 - + Vector 192 Occ=0.000000D+00 E= 3.995512D+00 Symmetry=a1u - MO Center= -4.4D-15, -3.9D-14, 7.1D-13, r^2= 5.7D+00 + MO Center= 1.8D-15, -7.0D-14, 9.2D-13, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.353822 3 H d 2 187 -0.353822 6 H d 2 @@ -3336,149 +3384,149 @@ File balance: exchanges= 1 moved= 213 time= 2.3 206 -0.306419 7 H d -2 229 0.306419 8 H d -2 140 -0.304636 4 H d 1 161 0.304636 5 H d -1 207 -0.304636 7 H d -1 232 0.304636 8 H d 1 - + Vector 193 Occ=0.000000D+00 E= 4.057836D+00 Symmetry=eu - MO Center= -7.5D-13, -6.0D-13, 6.0D-14, r^2= 5.6D+00 + MO Center= -2.2D-13, -3.4D-13, -1.3D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 162 0.453440 5 H d 0 208 -0.453440 7 H d 0 - 149 -0.432447 5 H s 195 0.432447 7 H s - 167 -0.420775 5 H d 0 213 0.420775 7 H d 0 - 139 -0.414725 4 H d 0 231 0.414725 8 H d 0 - 48 0.398123 1 Si f 1 98 0.398123 2 Si f 1 - + 139 0.484559 4 H d 0 231 -0.484559 8 H d 0 + 126 -0.462123 4 H s 218 0.462123 8 H s + 46 0.451911 1 Si f -1 96 0.451911 2 Si f -1 + 144 -0.449652 4 H d 0 236 0.449652 8 H d 0 + 11 -0.365150 1 Si py 61 -0.365150 2 Si py + Vector 194 Occ=0.000000D+00 E= 4.057836D+00 Symmetry=eu - MO Center= -3.9D-13, 5.0D-13, -1.9D-14, r^2= 5.6D+00 + MO Center= -4.2D-13, 2.9D-13, -1.3D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 -0.501235 3 H d 0 185 0.501235 6 H d 0 - 103 0.478029 3 H s 172 -0.478029 6 H s - 121 0.465127 3 H d 0 190 -0.465127 6 H d 0 - 46 0.398123 1 Si f -1 96 0.398123 2 Si f -1 - 48 0.341031 1 Si f 1 98 0.341031 2 Si f 1 - + 116 -0.486606 3 H d 0 185 0.486606 6 H d 0 + 103 0.464075 3 H s 172 -0.464075 6 H s + 48 0.451911 1 Si f 1 98 0.451911 2 Si f 1 + 121 0.451551 3 H d 0 190 -0.451551 6 H d 0 + 10 0.365150 1 Si px 60 0.365150 2 Si px + Vector 195 Occ=0.000000D+00 E= 4.059265D+00 Symmetry=a1g - MO Center= 1.1D-12, 7.5D-14, -3.2D-12, r^2= 5.7D+00 + MO Center= 6.1D-13, -3.2D-14, -1.9D-12, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.704385 1 Si s 55 2.704385 2 Si s - 18 1.825045 1 Si pz 68 -1.825045 2 Si pz - 103 -0.842910 3 H s 126 -0.842910 4 H s - 149 -0.842910 5 H s 172 -0.842910 6 H s - 195 -0.842910 7 H s 218 -0.842910 8 H s - + 5 2.704352 1 Si s 55 2.704352 2 Si s + 18 1.825036 1 Si pz 68 -1.825036 2 Si pz + 103 -0.842899 3 H s 126 -0.842899 4 H s + 149 -0.842899 5 H s 172 -0.842899 6 H s + 195 -0.842899 7 H s 218 -0.842899 8 H s + Vector 196 Occ=0.000000D+00 E= 4.092435D+00 Symmetry=a2u - MO Center= 2.1D-13, 3.1D-13, 3.1D-12, r^2= 5.6D+00 + MO Center= -8.3D-15, 8.3D-15, 1.6D-12, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 2.335260 1 Si s 55 -2.335260 2 Si s + 5 2.335254 1 Si s 55 -2.335254 2 Si s 24 1.051026 1 Si d 0 74 -1.051026 2 Si d 0 - 6 0.486311 1 Si s 56 -0.486311 2 Si s - 103 -0.435352 3 H s 126 -0.435352 4 H s - 149 -0.435352 5 H s 172 0.435352 6 H s - + 6 0.486313 1 Si s 56 -0.486313 2 Si s + 103 -0.435349 3 H s 126 -0.435349 4 H s + 149 -0.435349 5 H s 172 0.435349 6 H s + Vector 197 Occ=0.000000D+00 E= 4.107457D+00 Symmetry=eu - MO Center= 3.7D-13, 4.0D-13, 9.6D-13, r^2= 5.5D+00 + MO Center= 1.4D-13, 3.9D-13, 6.4D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.773233 1 Si d -2 72 -0.773233 2 Si d -2 - 16 0.616041 1 Si px 66 0.616041 2 Si px - 148 -0.615208 5 H s 194 0.615208 7 H s - 102 0.608922 3 H s 171 -0.608922 6 H s - 140 0.597253 4 H d 1 232 -0.597253 8 H d 1 - + 26 0.870452 1 Si d 2 76 -0.870452 2 Si d 2 + 148 -0.679732 5 H s 194 0.679732 7 H s + 49 -0.614833 1 Si f 2 99 -0.614833 2 Si f 2 + 16 0.545965 1 Si px 66 0.545965 2 Si px + 125 0.507551 4 H s 217 -0.507551 8 H s + Vector 198 Occ=0.000000D+00 E= 4.107457D+00 Symmetry=eu - MO Center= -5.3D-14, 1.3D-13, -3.1D-14, r^2= 5.5D+00 + MO Center= 6.1D-14, 5.0D-13, -7.4D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.773233 1 Si d 2 76 -0.773233 2 Si d 2 - 125 0.706752 4 H s 217 -0.706752 8 H s - 17 0.616041 1 Si py 67 0.616041 2 Si py - 49 -0.546158 1 Si f 2 99 -0.546158 2 Si f 2 - 161 -0.536381 5 H d -1 207 0.536381 7 H d -1 - + 22 0.870452 1 Si d -2 72 -0.870452 2 Si d -2 + 102 0.685478 3 H s 171 -0.685478 6 H s + 45 -0.614833 1 Si f -2 95 -0.614833 2 Si f -2 + 161 0.564812 5 H d -1 207 -0.564812 7 H d -1 + 17 -0.545965 1 Si py 67 -0.545965 2 Si py + Vector 199 Occ=0.000000D+00 E= 4.124527D+00 Symmetry=eg - MO Center= 3.1D-13, -3.1D-14, -2.4D-12, r^2= 5.4D+00 + MO Center= -1.3D-13, -1.1D-15, -3.8D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 2.458328 1 Si py 67 -2.458328 2 Si py - 103 1.859767 3 H s 172 1.859767 6 H s - 126 -1.683493 4 H s 218 -1.683493 8 H s - 16 -0.891110 1 Si px 66 0.891110 2 Si px - 158 -0.630388 5 H py 204 0.630388 7 H py - + 16 2.378399 1 Si px 66 -2.378399 2 Si px + 149 2.024815 5 H s 195 2.024815 7 H s + 126 -1.307546 4 H s 218 -1.307546 8 H s + 17 1.086603 1 Si py 67 -1.086603 2 Si py + 103 -0.717268 3 H s 172 -0.717268 6 H s + Vector 200 Occ=0.000000D+00 E= 4.124527D+00 Symmetry=eg - MO Center= -8.7D-13, -3.4D-13, -1.3D-12, r^2= 5.4D+00 + MO Center= 1.3D-13, -8.4D-14, 1.6D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.458328 1 Si px 66 -2.458328 2 Si px - 149 2.045702 5 H s 195 2.045702 7 H s - 126 -1.175509 4 H s 218 -1.175509 8 H s - 17 0.891110 1 Si py 67 -0.891110 2 Si py - 103 -0.870194 3 H s 172 -0.870194 6 H s - + 17 2.378399 1 Si py 67 -2.378399 2 Si py + 103 1.923939 3 H s 172 1.923939 6 H s + 126 -1.583142 4 H s 218 -1.583142 8 H s + 16 -1.086603 1 Si px 66 1.086603 2 Si px + 158 -0.631690 5 H py 204 0.631690 7 H py + Vector 201 Occ=0.000000D+00 E= 4.138098D+00 Symmetry=eg - MO Center= -4.1D-15, -2.6D-14, -2.6D-12, r^2= 5.7D+00 + MO Center= 1.1D-13, -3.3D-14, 1.3D-12, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.346234 1 Si py 67 -1.346234 2 Si py - 103 0.969682 3 H s 172 0.969682 6 H s - 16 -0.955951 1 Si px 66 0.955951 2 Si px - 126 -0.627205 4 H s 218 -0.627205 8 H s - 161 0.510040 5 H d -1 207 0.510040 7 H d -1 - + 17 1.266570 1 Si py 67 -1.266570 2 Si py + 16 1.059233 1 Si px 66 -1.059233 2 Si px + 126 -0.892052 4 H s 218 -0.892052 8 H s + 149 0.804722 5 H s 195 0.804722 7 H s + 46 0.429255 1 Si f -1 96 -0.429255 2 Si f -1 + Vector 202 Occ=0.000000D+00 E= 4.138098D+00 Symmetry=eg - MO Center= 7.4D-13, 4.2D-13, -3.5D-12, r^2= 5.7D+00 + MO Center= -1.4D-13, -8.7D-14, -2.5D-12, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.346234 1 Si px 66 -1.346234 2 Si px - 17 0.955951 1 Si py 67 -0.955951 2 Si py - 149 0.921963 5 H s 195 0.921963 7 H s - 126 -0.757575 4 H s 218 -0.757575 8 H s - 48 -0.456254 1 Si f 1 98 0.456254 2 Si f 1 - + 16 1.266570 1 Si px 66 -1.266570 2 Si px + 17 -1.059233 1 Si py 67 1.059233 2 Si py + 103 -0.979633 3 H s 172 -0.979633 6 H s + 149 0.565447 5 H s 195 0.565447 7 H s + 140 -0.494229 4 H d 1 232 -0.494229 8 H d 1 + Vector 203 Occ=0.000000D+00 E= 4.146871D+00 Symmetry=eu - MO Center= -1.1D-13, -2.3D-13, 3.8D-12, r^2= 5.4D+00 + MO Center= -3.5D-15, -1.7D-13, -4.1D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.114392 1 Si py 67 1.114392 2 Si py - 126 -1.070915 4 H s 218 1.070915 8 H s - 149 0.925908 5 H s 195 -0.925908 7 H s - 16 0.865378 1 Si px 66 0.865378 2 Si px - 111 -0.708297 3 H px 180 -0.708297 6 H px - + 17 1.067366 1 Si py 67 1.067366 2 Si py + 126 -1.045735 4 H s 218 1.045735 8 H s + 149 0.961525 5 H s 195 -0.961525 7 H s + 16 0.922756 1 Si px 66 0.922756 2 Si px + 111 -0.697014 3 H px 180 -0.697014 6 H px + Vector 204 Occ=0.000000D+00 E= 4.146871D+00 Symmetry=eu - MO Center= -1.4D-13, -2.2D-13, 5.1D-12, r^2= 5.4D+00 + MO Center= -1.9D-14, -2.6D-13, 2.3D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -1.152866 3 H s 172 1.152866 6 H s - 16 1.114392 1 Si px 66 1.114392 2 Si px - 134 -0.894152 4 H px 226 -0.894152 8 H px - 17 -0.865378 1 Si py 67 -0.865378 2 Si py - 158 0.800906 5 H py 204 0.800906 7 H py - + 103 -1.158892 3 H s 172 1.158892 6 H s + 16 1.067366 1 Si px 66 1.067366 2 Si px + 17 -0.922756 1 Si py 67 -0.922756 2 Si py + 134 -0.879040 4 H px 226 -0.879040 8 H px + 158 0.824888 5 H py 204 0.824888 7 H py + Vector 205 Occ=0.000000D+00 E= 4.188232D+00 Symmetry=a2u - MO Center= -6.4D-13, -4.2D-13, 4.1D-14, r^2= 5.5D+00 + MO Center= -1.8D-13, -1.9D-13, 1.8D-13, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.665317 1 Si s 55 -5.665317 2 Si s - 18 3.025014 1 Si pz 68 3.025014 2 Si pz - 103 -2.483485 3 H s 126 -2.483485 4 H s - 149 -2.483485 5 H s 172 2.483485 6 H s - 195 2.483485 7 H s 218 2.483485 8 H s - + 5 5.665379 1 Si s 55 -5.665379 2 Si s + 18 3.025021 1 Si pz 68 3.025021 2 Si pz + 103 -2.483502 3 H s 126 -2.483502 4 H s + 149 -2.483502 5 H s 172 2.483502 6 H s + 195 2.483502 7 H s 218 2.483502 8 H s + Vector 206 Occ=0.000000D+00 E= 4.200086D+00 Symmetry=a1g - MO Center= 4.2D-13, 2.4D-13, -5.1D-13, r^2= 5.7D+00 + MO Center= 1.6D-13, 7.3D-14, 2.9D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.023282 1 Si s 55 5.023282 2 Si s - 18 2.450521 1 Si pz 68 -2.450521 2 Si pz - 103 -1.547063 3 H s 126 -1.547063 4 H s - 149 -1.547063 5 H s 172 -1.547063 6 H s - 195 -1.547063 7 H s 218 -1.547063 8 H s - + 5 5.023256 1 Si s 55 5.023256 2 Si s + 18 2.450510 1 Si pz 68 -2.450510 2 Si pz + 103 -1.547054 3 H s 126 -1.547054 4 H s + 149 -1.547054 5 H s 172 -1.547054 6 H s + 195 -1.547054 7 H s 218 -1.547054 8 H s + Vector 207 Occ=0.000000D+00 E= 4.204728D+00 Symmetry=a1u - MO Center= 1.7D-14, 6.2D-14, -1.7D-13, r^2= 5.7D+00 + MO Center= 2.8D-14, 7.3D-14, -1.6D-13, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.396374 1 Si f -3 43 0.396374 1 Si f 3 @@ -3486,49 +3534,49 @@ File balance: exchanges= 1 moved= 213 time= 2.3 131 -0.341224 4 H px 155 -0.341224 5 H py 201 -0.341224 7 H py 223 -0.341224 8 H px 118 -0.329427 3 H d 2 187 0.329427 6 H d 2 - + Vector 208 Occ=0.000000D+00 E= 4.247838D+00 Symmetry=eg - MO Center= -1.6D-13, -1.8D-13, -1.2D-13, r^2= 5.7D+00 + MO Center= -1.4D-13, -1.0D-13, -2.3D-13, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.854160 1 Si d -2 72 0.854160 2 Si d -2 - 113 -0.701792 3 H pz 182 0.701792 6 H pz - 134 -0.593112 4 H px 226 0.593112 8 H px - 158 0.575478 5 H py 204 -0.575478 7 H py - 102 0.455817 3 H s 104 0.457623 3 H s - + 26 0.819247 1 Si d 2 76 0.819247 2 Si d 2 + 136 -0.683080 4 H pz 228 0.683080 8 H pz + 111 -0.506106 3 H px 180 0.506106 6 H px + 159 0.482770 5 H pz 205 -0.482770 7 H pz + 138 -0.479795 4 H d -1 230 -0.479795 8 H d -1 + Vector 209 Occ=0.000000D+00 E= 4.247838D+00 Symmetry=eg - MO Center= -2.9D-13, -1.6D-13, 1.4D-13, r^2= 5.7D+00 + MO Center= -4.3D-14, -1.3D-13, 1.1D-13, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.854160 1 Si d 2 76 0.854160 2 Si d 2 - 136 -0.620800 4 H pz 228 0.620800 8 H pz - 159 0.594739 5 H pz 205 -0.594739 7 H pz - 111 -0.466116 3 H px 180 0.466116 6 H px - 112 -0.448563 3 H py 181 0.448563 6 H py - + 22 0.819247 1 Si d -2 72 0.819247 2 Si d -2 + 113 -0.673104 3 H pz 182 0.673104 6 H pz + 134 -0.628183 4 H px 226 0.628183 8 H px + 159 0.510025 5 H pz 205 -0.510025 7 H pz + 158 0.492636 5 H py 204 -0.492636 7 H py + Vector 210 Occ=0.000000D+00 E= 4.277642D+00 Symmetry=eu - MO Center= 1.5D-13, 1.2D-13, 8.5D-13, r^2= 5.4D+00 + MO Center= 1.6D-13, 1.4D-13, 2.5D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 158 -0.669152 5 H py 204 -0.669152 7 H py - 23 0.656750 1 Si d -1 73 -0.656750 2 Si d -1 - 32 -0.583997 1 Si d -2 82 0.583997 2 Si d -2 - 113 0.533915 3 H pz 182 0.533915 6 H pz - 134 0.521814 4 H px 226 0.521814 8 H px - + 23 0.655381 1 Si d -1 73 -0.655381 2 Si d -1 + 36 0.584866 1 Si d 2 86 -0.584866 2 Si d 2 + 111 -0.563557 3 H px 180 -0.563557 6 H px + 136 -0.555029 4 H pz 228 -0.555029 8 H pz + 127 0.512665 4 H s 219 -0.512665 8 H s + Vector 211 Occ=0.000000D+00 E= 4.277642D+00 Symmetry=eu - MO Center= 8.7D-14, 1.6D-14, -8.8D-13, r^2= 5.4D+00 + MO Center= 6.2D-14, 1.6D-14, -1.2D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.656750 1 Si d 1 75 -0.656750 2 Si d 1 - 36 -0.583997 1 Si d 2 86 0.583997 2 Si d 2 - 112 0.564231 3 H py 181 0.564231 6 H py - 159 -0.555488 5 H pz 205 -0.555488 7 H pz - 150 0.513093 5 H s 196 -0.513093 7 H s - + 134 0.669129 4 H px 226 0.669129 8 H px + 25 0.655381 1 Si d 1 75 -0.655381 2 Si d 1 + 32 -0.584866 1 Si d -2 82 0.584866 2 Si d -2 + 113 0.534713 3 H pz 182 0.534713 6 H pz + 158 -0.523611 5 H py 204 -0.523611 7 H py + Vector 212 Occ=0.000000D+00 E= 4.299143D+00 Symmetry=a2g - MO Center= 2.4D-14, 5.2D-14, 1.6D-13, r^2= 5.2D+00 + MO Center= 2.1D-14, 6.1D-14, 1.4D-13, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.426630 1 Si f -3 43 0.426630 1 Si f 3 @@ -3536,307 +3584,307 @@ File balance: exchanges= 1 moved= 213 time= 2.3 118 -0.385508 3 H d 2 187 -0.385508 6 H d 2 137 0.333860 4 H d -2 160 -0.333860 5 H d -2 206 -0.333860 7 H d -2 229 0.333860 8 H d -2 - - Vector 213 Occ=0.000000D+00 E= 4.359103D+00 Symmetry=a2u - MO Center= 1.4D-13, 3.3D-14, 4.9D-14, r^2= 5.2D+00 + + Vector 213 Occ=0.000000D+00 E= 4.359104D+00 Symmetry=a2u + MO Center= -1.3D-14, 2.4D-15, 4.3D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.427916 1 Si s 55 -3.427916 2 Si s - 103 -2.245227 3 H s 126 -2.245227 4 H s - 149 -2.245227 5 H s 172 2.245227 6 H s - 195 2.245227 7 H s 218 2.245227 8 H s - 18 1.570137 1 Si pz 68 1.570137 2 Si pz - - Vector 214 Occ=0.000000D+00 E= 4.371344D+00 Symmetry=a1g - MO Center= -3.5D-15, 6.1D-14, 8.5D-15, r^2= 5.2D+00 + 5 3.428000 1 Si s 55 -3.428000 2 Si s + 103 -2.245262 3 H s 126 -2.245262 4 H s + 149 -2.245262 5 H s 172 2.245262 6 H s + 195 2.245262 7 H s 218 2.245262 8 H s + 18 1.570170 1 Si pz 68 1.570170 2 Si pz + + Vector 214 Occ=0.000000D+00 E= 4.371343D+00 Symmetry=a1g + MO Center= 3.3D-14, 3.3D-14, -5.0D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.281034 1 Si s 53 1.281034 2 Si s - 2 1.130136 1 Si s 52 1.130136 2 Si s - 102 0.763850 3 H s 125 0.763850 4 H s - 148 0.763850 5 H s 171 0.763850 6 H s - 194 0.763850 7 H s 217 0.763850 8 H s - + 3 1.281048 1 Si s 53 1.281048 2 Si s + 2 1.130146 1 Si s 52 1.130146 2 Si s + 102 0.763848 3 H s 125 0.763848 4 H s + 148 0.763848 5 H s 171 0.763848 6 H s + 194 0.763848 7 H s 217 0.763848 8 H s + Vector 215 Occ=0.000000D+00 E= 4.424720D+00 Symmetry=a1u - MO Center= 2.6D-15, 1.2D-13, 6.7D-14, r^2= 5.1D+00 + MO Center= -5.5D-14, 1.4D-13, 1.2D-13, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 128 0.517297 4 H px 131 -0.517060 4 H px - 152 0.517297 5 H py 155 -0.517060 5 H py - 198 0.517297 7 H py 201 -0.517060 7 H py - 220 0.517297 8 H px 223 -0.517060 8 H px + 128 0.517297 4 H px 131 -0.517061 4 H px + 152 0.517297 5 H py 155 -0.517061 5 H py + 198 0.517297 7 H py 201 -0.517061 7 H py + 220 0.517297 8 H px 223 -0.517061 8 H px 134 -0.425079 4 H px 158 -0.425079 5 H py - + Vector 216 Occ=0.000000D+00 E= 4.532594D+00 Symmetry=eg - MO Center= -5.9D-14, -3.2D-16, 2.3D-14, r^2= 5.3D+00 + MO Center= -1.6D-15, -4.4D-14, 8.6D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.645707 3 H s 172 2.645707 6 H s - 149 -1.843345 5 H s 195 -1.843345 7 H s - 16 -1.179142 1 Si px 66 1.179142 2 Si px - 22 1.027331 1 Si d -2 72 1.027331 2 Si d -2 - 25 0.872453 1 Si d 1 75 0.872453 2 Si d 1 - + 149 2.463145 5 H s 195 2.463145 7 H s + 103 -2.216686 3 H s 172 -2.216686 6 H s + 16 1.373211 1 Si px 66 -1.373211 2 Si px + 25 -1.016047 1 Si d 1 75 -1.016047 2 Si d 1 + 22 -0.860742 1 Si d -2 72 -0.860742 2 Si d -2 + Vector 217 Occ=0.000000D+00 E= 4.532594D+00 Symmetry=eg - MO Center= 5.5D-14, 3.3D-14, 2.6D-14, r^2= 5.3D+00 + MO Center= 8.2D-14, -1.4D-14, 7.6D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 2.591755 4 H s 218 2.591755 8 H s - 149 -1.990743 5 H s 195 -1.990743 7 H s - 17 -1.179142 1 Si py 67 1.179142 2 Si py - 26 1.027331 1 Si d 2 76 1.027331 2 Si d 2 - 23 -0.872453 1 Si d -1 73 -0.872453 2 Si d -1 - + 126 2.701902 4 H s 218 2.701902 8 H s + 103 -1.564391 3 H s 172 -1.564391 6 H s + 17 -1.373211 1 Si py 67 1.373211 2 Si py + 149 -1.137511 5 H s 195 -1.137511 7 H s + 23 -1.016047 1 Si d -1 73 -1.016047 2 Si d -1 + Vector 218 Occ=0.000000D+00 E= 4.545667D+00 Symmetry=eu - MO Center= -2.1D-14, 9.6D-15, -6.5D-15, r^2= 5.6D+00 + MO Center= 2.6D-14, 1.6D-14, 1.1D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 2.192506 3 H s 172 -2.192506 6 H s - 45 1.307859 1 Si f -2 95 1.307859 2 Si f -2 - 126 -1.312326 4 H s 218 1.312326 8 H s - 149 -0.880180 5 H s 195 0.880180 7 H s - 22 0.733123 1 Si d -2 72 -0.733123 2 Si d -2 - + 149 -1.956722 5 H s 195 1.956722 7 H s + 126 1.861779 4 H s 218 -1.861779 8 H s + 49 1.315081 1 Si f 2 99 1.315081 2 Si f 2 + 26 0.737172 1 Si d 2 76 -0.737172 2 Si d 2 + 16 -0.616485 1 Si px 66 -0.616485 2 Si px + Vector 219 Occ=0.000000D+00 E= 4.545667D+00 Symmetry=eu - MO Center= 3.0D-14, 4.9D-15, 1.5D-14, r^2= 5.6D+00 + MO Center= -2.9D-14, 6.8D-14, -3.3D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 2.023516 5 H s 195 -2.023516 7 H s - 126 -1.774016 4 H s 218 1.774016 8 H s - 49 -1.307859 1 Si f 2 99 -1.307859 2 Si f 2 - 26 -0.733123 1 Si d 2 76 0.733123 2 Si d 2 - 16 0.654675 1 Si px 66 0.654675 2 Si px - + 103 2.204613 3 H s 172 -2.204613 6 H s + 45 1.315081 1 Si f -2 95 1.315081 2 Si f -2 + 126 -1.184529 4 H s 218 1.184529 8 H s + 149 -1.020084 5 H s 195 1.020084 7 H s + 22 0.737172 1 Si d -2 72 -0.737172 2 Si d -2 + Vector 220 Occ=0.000000D+00 E= 4.561360D+00 Symmetry=a1g - MO Center= -7.0D-14, 3.1D-14, 2.1D-13, r^2= 5.5D+00 + MO Center= -7.1D-14, 5.7D-15, 1.5D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 11.149339 1 Si s 55 11.149339 2 Si s - 103 -3.881412 3 H s 126 -3.881412 4 H s - 149 -3.881412 5 H s 172 -3.881412 6 H s - 195 -3.881412 7 H s 218 -3.881412 8 H s - 18 2.067573 1 Si pz 68 -2.067573 2 Si pz - + 5 11.149389 1 Si s 55 11.149389 2 Si s + 103 -3.881425 3 H s 126 -3.881425 4 H s + 149 -3.881425 5 H s 172 -3.881425 6 H s + 195 -3.881425 7 H s 218 -3.881425 8 H s + 18 2.067579 1 Si pz 68 -2.067579 2 Si pz + Vector 221 Occ=0.000000D+00 E= 4.585499D+00 Symmetry=a2g - MO Center= 1.3D-15, 6.7D-15, -5.5D-14, r^2= 5.6D+00 + MO Center= -1.4D-17, -7.6D-16, -1.1D-13, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.821122 1 Si f -3 50 0.821122 1 Si f 3 94 -0.821122 2 Si f -3 100 -0.821122 2 Si f 3 - 131 -0.820919 4 H px 155 -0.820919 5 H py - 201 0.820919 7 H py 223 0.820919 8 H px + 131 -0.820920 4 H px 155 -0.820920 5 H py + 201 0.820920 7 H py 223 0.820920 8 H px 108 0.600955 3 H px 109 0.600955 3 H py - + Vector 222 Occ=0.000000D+00 E= 4.671470D+00 Symmetry=eu - MO Center= -5.8D-13, 6.7D-13, -1.2D-12, r^2= 5.4D+00 + MO Center= -6.3D-14, 3.1D-14, -8.6D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 149 -1.903683 5 H s 195 1.903683 7 H s - 103 1.852842 3 H s 172 -1.852842 6 H s - 16 -0.856513 1 Si px 66 -0.856513 2 Si px - 25 -0.733215 1 Si d 1 75 0.733215 2 Si d 1 - 156 0.732792 5 H pz 202 0.732792 7 H pz - + 149 -1.952946 5 H s 195 1.952946 7 H s + 103 1.794588 3 H s 172 -1.794588 6 H s + 16 -0.865785 1 Si px 66 -0.865785 2 Si px + 156 0.751758 5 H pz 202 0.751758 7 H pz + 25 -0.741151 1 Si d 1 75 0.741151 2 Si d 1 + Vector 223 Occ=0.000000D+00 E= 4.671470D+00 Symmetry=eu - MO Center= -1.3D-12, 2.2D-14, -1.3D-12, r^2= 5.4D+00 + MO Center= -1.1D-14, 4.5D-14, 1.6D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 2.168831 4 H s 218 -2.168831 8 H s - 103 -1.128444 3 H s 172 1.128444 6 H s - 149 -1.040386 5 H s 195 1.040386 7 H s - 17 -0.856513 1 Si py 67 -0.856513 2 Si py - 133 -0.834857 4 H pz 225 -0.834857 8 H pz - + 126 2.163640 4 H s 218 -2.163640 8 H s + 103 -1.218962 3 H s 172 1.218962 6 H s + 149 -0.944677 5 H s 195 0.944677 7 H s + 17 -0.865785 1 Si py 67 -0.865785 2 Si py + 133 -0.832862 4 H pz 225 -0.832862 8 H pz + Vector 224 Occ=0.000000D+00 E= 4.681667D+00 Symmetry=eg - MO Center= 1.3D-12, -6.0D-13, 3.0D-12, r^2= 5.3D+00 + MO Center= -1.7D-14, -3.1D-14, -1.6D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.319920 1 Si d 1 75 2.319920 2 Si d 1 - 23 1.443524 1 Si d -1 73 1.443524 2 Si d -1 - 102 1.339735 3 H s 171 1.339735 6 H s - 16 1.070734 1 Si px 66 -1.070734 2 Si px - 103 -1.012502 3 H s 172 -1.012502 6 H s - + 25 2.255995 1 Si d 1 75 2.255995 2 Si d 1 + 23 1.541515 1 Si d -1 73 1.541515 2 Si d -1 + 102 1.351875 3 H s 171 1.351875 6 H s + 16 1.041226 1 Si px 66 -1.041226 2 Si px + 103 -1.021667 3 H s 172 -1.021667 6 H s + Vector 225 Occ=0.000000D+00 E= 4.681667D+00 Symmetry=eg - MO Center= 5.5D-13, -3.9D-14, -6.3D-13, r^2= 5.3D+00 + MO Center= 1.8D-13, 2.1D-13, -1.4D-13, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 2.319920 1 Si d -1 73 2.319920 2 Si d -1 - 25 -1.443524 1 Si d 1 75 -1.443524 2 Si d 1 - 125 -1.316237 4 H s 217 -1.316237 8 H s - 17 -1.070734 1 Si py 67 1.070734 2 Si py - 148 1.004252 5 H s 194 1.004252 7 H s - + 23 2.255995 1 Si d -1 73 2.255995 2 Si d -1 + 25 -1.541515 1 Si d 1 75 -1.541515 2 Si d 1 + 125 -1.297932 4 H s 217 -1.297932 8 H s + 17 -1.041226 1 Si py 67 1.041226 2 Si py + 148 1.043584 5 H s 194 1.043584 7 H s + Vector 226 Occ=0.000000D+00 E= 4.727654D+00 Symmetry=a2u - MO Center= 2.0D-14, 6.9D-14, 4.5D-15, r^2= 5.6D+00 + MO Center= -3.8D-13, -5.1D-13, -1.7D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.675669 1 Si s 55 -5.675669 2 Si s - 24 2.324947 1 Si d 0 74 -2.324947 2 Si d 0 - 18 -1.532637 1 Si pz 68 -1.532637 2 Si pz - 110 -0.933452 3 H pz 133 -0.933452 4 H pz - 156 -0.933452 5 H pz 179 -0.933452 6 H pz - + 5 5.675644 1 Si s 55 -5.675644 2 Si s + 24 2.324953 1 Si d 0 74 -2.324953 2 Si d 0 + 18 -1.532655 1 Si pz 68 -1.532655 2 Si pz + 110 -0.933453 3 H pz 133 -0.933453 4 H pz + 156 -0.933453 5 H pz 179 -0.933453 6 H pz + Vector 227 Occ=0.000000D+00 E= 4.775708D+00 Symmetry=eu - MO Center= 1.9D-14, -1.2D-14, 1.1D-14, r^2= 5.4D+00 + MO Center= -9.8D-15, -5.5D-14, 4.2D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.043479 1 Si d -2 72 -2.043479 2 Si d -2 - 102 1.221929 3 H s 171 -1.221929 6 H s - 155 1.079422 5 H py 201 1.079422 7 H py - 125 -1.011229 4 H s 217 1.011229 8 H s - 26 -0.772930 1 Si d 2 76 0.772930 2 Si d 2 - + 26 2.181365 1 Si d 2 76 -2.181365 2 Si d 2 + 125 1.166077 4 H s 217 -1.166077 8 H s + 148 -1.093183 5 H s 194 1.093183 7 H s + 108 -0.801766 3 H px 177 -0.801766 6 H px + 109 -0.780143 3 H py 135 0.781399 4 H py + Vector 228 Occ=0.000000D+00 E= 4.775708D+00 Symmetry=eu - MO Center= 7.7D-13, 2.2D-13, 9.9D-12, r^2= 5.4D+00 + MO Center= -2.0D-15, -2.0D-14, 1.2D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.043479 1 Si d 2 76 -2.043479 2 Si d 2 - 148 -1.289315 5 H s 194 1.289315 7 H s - 125 0.827129 4 H s 217 -0.827129 8 H s - 109 -0.809507 3 H py 178 -0.809507 6 H py - 157 0.797674 5 H px 203 0.797674 7 H px - + 22 2.181365 1 Si d -2 72 -2.181365 2 Si d -2 + 102 1.304384 3 H s 171 -1.304384 6 H s + 131 -0.997878 4 H px 223 -0.997878 8 H px + 155 0.944352 5 H py 201 0.944352 7 H py + 134 -0.748659 4 H px 226 -0.748659 8 H px + Vector 229 Occ=0.000000D+00 E= 4.784967D+00 Symmetry=eg - MO Center= 4.4D-14, -2.4D-13, 1.5D-13, r^2= 5.4D+00 + MO Center= 7.4D-14, -3.5D-14, 8.0D-16, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.054716 1 Si d -2 72 2.054716 2 Si d -2 - 102 1.265706 3 H s 171 1.265706 6 H s - 155 1.152772 5 H py 201 -1.152772 7 H py - 125 -1.106671 4 H s 217 -1.106671 8 H s - 17 1.063491 1 Si py 67 -1.063491 2 Si py - + 26 2.226985 1 Si d 2 76 2.226985 2 Si d 2 + 125 1.257758 4 H s 217 1.257758 8 H s + 148 -1.118296 5 H s 194 -1.118296 7 H s + 17 -0.886603 1 Si py 67 0.886603 2 Si py + 108 -0.852617 3 H px 177 0.852617 6 H px + Vector 230 Occ=0.000000D+00 E= 4.784967D+00 Symmetry=eg - MO Center= -7.2D-13, -4.3D-14, -1.0D-11, r^2= 5.4D+00 + MO Center= -6.5D-14, -2.4D-14, 5.8D-15, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.054716 1 Si d 2 76 2.054716 2 Si d 2 - 148 -1.369692 5 H s 194 -1.369692 7 H s - 16 -1.063491 1 Si px 66 1.063491 2 Si px - 131 -0.904732 4 H px 223 0.904732 8 H px - 22 0.888179 1 Si d -2 72 0.888179 2 Si d -2 - + 22 2.226985 1 Si d -2 72 2.226985 2 Si d -2 + 102 1.371815 3 H s 171 1.371815 6 H s + 131 -1.070326 4 H px 223 1.070326 8 H px + 155 0.960179 5 H py 201 -0.960179 7 H py + 16 -0.886603 1 Si px 66 0.886603 2 Si px + Vector 231 Occ=0.000000D+00 E= 4.921840D+00 Symmetry=a1g - MO Center= -1.9D-13, -9.6D-14, -1.8D-13, r^2= 5.4D+00 + MO Center= -2.4D-14, 3.3D-14, -7.0D-14, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 11.772677 1 Si s 55 11.772677 2 Si s - 103 -4.303843 3 H s 126 -4.303843 4 H s - 149 -4.303843 5 H s 172 -4.303843 6 H s - 195 -4.303843 7 H s 218 -4.303843 8 H s - 12 2.230453 1 Si pz 62 -2.230453 2 Si pz - + 5 11.772722 1 Si s 55 11.772722 2 Si s + 103 -4.303853 3 H s 126 -4.303853 4 H s + 149 -4.303853 5 H s 172 -4.303853 6 H s + 195 -4.303853 7 H s 218 -4.303853 8 H s + 12 2.230454 1 Si pz 62 -2.230454 2 Si pz + Vector 232 Occ=0.000000D+00 E= 4.987021D+00 Symmetry=a2u - MO Center= 1.3D-13, 7.8D-14, 8.9D-13, r^2= 5.6D+00 + MO Center= -5.8D-14, 5.6D-13, 6.7D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 43.769597 1 Si s 55 -43.769597 2 Si s - 103 -12.012046 3 H s 126 -12.012046 4 H s - 149 -12.012046 5 H s 172 12.012046 6 H s - 195 12.012046 7 H s 218 12.012046 8 H s - 6 -3.166214 1 Si s 56 3.166214 2 Si s - - Vector 233 Occ=0.000000D+00 E= 5.093401D+00 Symmetry=eu - MO Center= -7.8D-14, -1.5D-13, 2.5D-13, r^2= 5.6D+00 + 5 43.769666 1 Si s 55 -43.769666 2 Si s + 103 -12.012082 3 H s 126 -12.012082 4 H s + 149 -12.012082 5 H s 172 12.012082 6 H s + 195 12.012082 7 H s 218 12.012082 8 H s + 6 -3.166248 1 Si s 56 3.166248 2 Si s + + Vector 233 Occ=0.000000D+00 E= 5.093400D+00 Symmetry=eu + MO Center= -4.0D-14, 9.7D-15, 4.5D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 3.429097 3 H s 172 -3.429097 6 H s - 10 -3.111730 1 Si px 60 -3.111730 2 Si px - 102 2.989073 3 H s 171 -2.989073 6 H s - 149 -2.240672 5 H s 195 2.240672 7 H s - 11 2.175092 1 Si py 61 2.175092 2 Si py - - Vector 234 Occ=0.000000D+00 E= 5.093401D+00 Symmetry=eu - MO Center= 4.7D-13, -2.7D-13, -1.1D-12, r^2= 5.6D+00 + 10 3.609773 1 Si px 60 3.609773 2 Si px + 149 3.477570 5 H s 195 -3.477570 7 H s + 148 3.031324 5 H s 194 -3.031324 7 H s + 16 2.455756 1 Si px 66 2.455756 2 Si px + 154 2.097481 5 H px 200 2.097481 7 H px + + Vector 234 Occ=0.000000D+00 E= 5.093400D+00 Symmetry=eu + MO Center= 5.3D-14, 2.3D-14, 9.9D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 -3.273443 4 H s 218 3.273443 8 H s - 11 3.111730 1 Si py 61 3.111730 2 Si py - 125 -2.853393 4 H s 217 2.853393 8 H s - 149 2.665928 5 H s 195 -2.665928 7 H s - 148 2.323834 5 H s 194 -2.323834 7 H s - - Vector 235 Occ=0.000000D+00 E= 5.171962D+00 Symmetry=eg - MO Center= -6.8D-13, 1.2D-13, -1.1D-13, r^2= 5.6D+00 + 11 3.609773 1 Si py 61 3.609773 2 Si py + 103 3.104226 3 H s 172 -3.104226 6 H s + 126 -2.919102 4 H s 218 2.919102 8 H s + 102 2.705888 3 H s 171 -2.705888 6 H s + 125 -2.544519 4 H s 217 2.544519 8 H s + + Vector 235 Occ=0.000000D+00 E= 5.171965D+00 Symmetry=eg + MO Center= -7.2D-14, 3.1D-14, 3.3D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 4.384412 3 H s 172 4.384412 6 H s - 149 -3.901950 5 H s 195 -3.901950 7 H s - 10 -3.791244 1 Si px 60 3.791244 2 Si px - 102 3.367964 3 H s 171 3.367964 6 H s - 148 -2.997353 5 H s 194 -2.997353 7 H s - - Vector 236 Occ=0.000000D+00 E= 5.171962D+00 Symmetry=eg - MO Center= 1.0D-14, 2.6D-13, 9.1D-13, r^2= 5.6D+00 + 149 4.241130 5 H s 195 4.241130 7 H s + 103 -4.082819 3 H s 172 -4.082819 6 H s + 10 3.948738 1 Si px 60 -3.948738 2 Si px + 148 3.257883 5 H s 194 3.257883 7 H s + 102 -3.136275 3 H s 171 -3.136275 6 H s + + Vector 236 Occ=0.000000D+00 E= 5.171965D+00 Symmetry=eg + MO Center= 6.5D-16, 8.8D-14, 2.2D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 126 4.784134 4 H s 218 4.784134 8 H s - 11 -3.791244 1 Si py 61 3.791244 2 Si py - 125 3.675018 4 H s 217 3.675018 8 H s - 17 -2.938305 1 Si py 67 2.938305 2 Si py - 149 -2.809891 5 H s 195 -2.809891 7 H s - - Vector 237 Occ=0.000000D+00 E= 7.819792D+00 Symmetry=a1g - MO Center= -1.5D-14, 1.4D-14, 4.0D-13, r^2= 3.5D+00 + 126 4.805834 4 H s 218 4.805834 8 H s + 11 -3.948738 1 Si py 61 3.948738 2 Si py + 125 3.691669 4 H s 217 3.691669 8 H s + 17 -3.060382 1 Si py 67 3.060382 2 Si py + 103 -2.540018 3 H s 172 -2.540018 6 H s + + Vector 237 Occ=0.000000D+00 E= 7.819737D+00 Symmetry=a1g + MO Center= 3.9D-15, 4.8D-15, -2.2D-13, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 13.372594 1 Si s 53 13.372594 2 Si s - 2 9.658377 1 Si s 52 9.658377 2 Si s - 5 -3.906403 1 Si s 55 -3.906403 2 Si s - 4 -3.233345 1 Si s 54 -3.233345 2 Si s - 102 -2.921559 3 H s 125 -2.921559 4 H s - - Vector 238 Occ=0.000000D+00 E= 8.417604D+00 Symmetry=a2u - MO Center= -4.7D-14, 7.9D-14, 2.5D-13, r^2= 3.7D+00 + 3 13.372579 1 Si s 53 13.372579 2 Si s + 2 9.658365 1 Si s 52 9.658365 2 Si s + 5 -3.906018 1 Si s 55 -3.906018 2 Si s + 4 -3.233349 1 Si s 54 -3.233349 2 Si s + 102 -2.921574 3 H s 125 -2.921574 4 H s + + Vector 238 Occ=0.000000D+00 E= 8.417613D+00 Symmetry=a2u + MO Center= -8.2D-14, 5.7D-15, -6.3D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 59.305459 1 Si s 55 -59.305459 2 Si s - 3 -15.023867 1 Si s 53 15.023867 2 Si s - 103 -12.551594 3 H s 126 -12.551594 4 H s - 149 -12.551594 5 H s 172 12.551594 6 H s - 195 12.551594 7 H s 218 12.551594 8 H s - + 5 59.305666 1 Si s 55 -59.305666 2 Si s + 3 -15.023871 1 Si s 53 15.023871 2 Si s + 103 -12.551630 3 H s 126 -12.551630 4 H s + 149 -12.551630 5 H s 172 12.551630 6 H s + 195 12.551630 7 H s 218 12.551630 8 H s + center of mass -------------- - x = -0.00000000 y = 0.00000000 z = 0.00000000 + x = -0.00000000 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ 362.089591109156 -0.000000000000 0.000000000000 -0.000000000000 362.089591109156 -0.000000000000 0.000000000000 -0.000000000000 42.355335679168 - + Mulliken analysis of the total density -------------------------------------- - + Bfn. Population Atom+Function --------------------------------- 1 2.000320 1 Si s - 2 1.924422 1 Si s + 2 1.924423 1 Si s 3 0.854635 1 Si s - 4 0.132775 1 Si s - 5 -0.293732 1 Si s - 6 -0.030926 1 Si s + 4 0.132774 1 Si s + 5 -0.293647 1 Si s + 6 -0.030935 1 Si s 7 1.830267 1 Si px 8 1.830267 1 Si py 9 1.830863 1 Si pz 10 0.564386 1 Si px 11 0.564386 1 Si py - 12 0.569220 1 Si pz + 12 0.569221 1 Si pz 13 0.192189 1 Si px 14 0.192189 1 Si py 15 0.193176 1 Si pz - 16 0.190804 1 Si px - 17 0.190804 1 Si py - 18 0.271529 1 Si pz - 19 -0.003887 1 Si px - 20 -0.003887 1 Si py - 21 0.000674 1 Si pz + 16 0.190803 1 Si px + 17 0.190803 1 Si py + 18 0.271538 1 Si pz + 19 -0.003888 1 Si px + 20 -0.003888 1 Si py + 21 0.000673 1 Si pz 22 0.051408 1 Si d -2 23 0.033385 1 Si d -1 - 24 0.040358 1 Si d 0 + 24 0.040359 1 Si d 0 25 0.033385 1 Si d 1 26 0.051408 1 Si d 2 27 0.029998 1 Si d -2 @@ -3846,47 +3894,47 @@ File balance: exchanges= 1 moved= 213 time= 2.3 31 0.029998 1 Si d 2 32 0.006786 1 Si d -2 33 -0.008573 1 Si d -1 - 34 0.007959 1 Si d 0 + 34 0.007958 1 Si d 0 35 -0.008573 1 Si d 1 36 0.006786 1 Si d 2 37 0.003151 1 Si f -3 38 0.005385 1 Si f -2 39 0.001535 1 Si f -1 - 40 0.003568 1 Si f 0 + 40 0.003569 1 Si f 0 41 0.001535 1 Si f 1 42 0.005385 1 Si f 2 43 0.003151 1 Si f 3 - 44 -0.001339 1 Si f -3 + 44 -0.001338 1 Si f -3 45 -0.000790 1 Si f -2 46 0.005289 1 Si f -1 47 0.002152 1 Si f 0 48 0.005289 1 Si f 1 49 -0.000790 1 Si f 2 - 50 -0.001339 1 Si f 3 + 50 -0.001338 1 Si f 3 51 2.000320 2 Si s - 52 1.924422 2 Si s + 52 1.924423 2 Si s 53 0.854635 2 Si s - 54 0.132775 2 Si s - 55 -0.293732 2 Si s - 56 -0.030926 2 Si s + 54 0.132774 2 Si s + 55 -0.293647 2 Si s + 56 -0.030935 2 Si s 57 1.830267 2 Si px 58 1.830267 2 Si py 59 1.830863 2 Si pz 60 0.564386 2 Si px 61 0.564386 2 Si py - 62 0.569220 2 Si pz + 62 0.569221 2 Si pz 63 0.192189 2 Si px 64 0.192189 2 Si py 65 0.193176 2 Si pz - 66 0.190804 2 Si px - 67 0.190804 2 Si py - 68 0.271529 2 Si pz - 69 -0.003887 2 Si px - 70 -0.003887 2 Si py - 71 0.000674 2 Si pz + 66 0.190803 2 Si px + 67 0.190803 2 Si py + 68 0.271538 2 Si pz + 69 -0.003888 2 Si px + 70 -0.003888 2 Si py + 71 0.000673 2 Si pz 72 0.051408 2 Si d -2 73 0.033385 2 Si d -1 - 74 0.040358 2 Si d 0 + 74 0.040359 2 Si d 0 75 0.033385 2 Si d 1 76 0.051408 2 Si d 2 77 0.029998 2 Si d -2 @@ -3896,35 +3944,35 @@ File balance: exchanges= 1 moved= 213 time= 2.3 81 0.029998 2 Si d 2 82 0.006786 2 Si d -2 83 -0.008573 2 Si d -1 - 84 0.007959 2 Si d 0 + 84 0.007958 2 Si d 0 85 -0.008573 2 Si d 1 86 0.006786 2 Si d 2 87 0.003151 2 Si f -3 88 0.005385 2 Si f -2 89 0.001535 2 Si f -1 - 90 0.003568 2 Si f 0 + 90 0.003569 2 Si f 0 91 0.001535 2 Si f 1 92 0.005385 2 Si f 2 93 0.003151 2 Si f 3 - 94 -0.001339 2 Si f -3 + 94 -0.001338 2 Si f -3 95 -0.000790 2 Si f -2 96 0.005289 2 Si f -1 97 0.002152 2 Si f 0 98 0.005289 2 Si f 1 99 -0.000790 2 Si f 2 - 100 -0.001339 2 Si f 3 + 100 -0.001338 2 Si f 3 101 0.238969 3 H s - 102 0.522361 3 H s - 103 0.399983 3 H s - 104 0.011106 3 H s + 102 0.522360 3 H s + 103 0.399961 3 H s + 104 0.011107 3 H s 105 0.001172 3 H px 106 0.001172 3 H py 107 0.000464 3 H pz 108 0.004509 3 H px 109 0.004509 3 H py 110 0.002345 3 H pz - 111 0.016358 3 H px - 112 0.016358 3 H py + 111 0.016355 3 H px + 112 0.016355 3 H py 113 -0.009215 3 H pz 114 0.000230 3 H d -2 115 0.000092 3 H d -1 @@ -3937,9 +3985,9 @@ File balance: exchanges= 1 moved= 213 time= 2.3 122 -0.000300 3 H d 1 123 0.000953 3 H d 2 124 0.238969 4 H s - 125 0.522361 4 H s - 126 0.399983 4 H s - 127 0.011106 4 H s + 125 0.522360 4 H s + 126 0.399961 4 H s + 127 0.011107 4 H s 128 0.000227 4 H px 129 0.002117 4 H py 130 0.000464 4 H pz @@ -3947,7 +3995,7 @@ File balance: exchanges= 1 moved= 213 time= 2.3 132 0.006156 4 H py 133 0.002345 4 H pz 134 0.008049 4 H px - 135 0.024667 4 H py + 135 0.024662 4 H py 136 -0.009215 4 H pz 137 0.000185 4 H d -2 138 0.000169 4 H d -1 @@ -3960,16 +4008,16 @@ File balance: exchanges= 1 moved= 213 time= 2.3 145 -0.000014 4 H d 1 146 0.000630 4 H d 2 147 0.238969 5 H s - 148 0.522361 5 H s - 149 0.399983 5 H s - 150 0.011106 5 H s + 148 0.522360 5 H s + 149 0.399961 5 H s + 150 0.011107 5 H s 151 0.002117 5 H px 152 0.000227 5 H py 153 0.000464 5 H pz 154 0.006156 5 H px 155 0.002862 5 H py 156 0.002345 5 H pz - 157 0.024667 5 H px + 157 0.024662 5 H px 158 0.008049 5 H py 159 -0.009215 5 H pz 160 0.000185 5 H d -2 @@ -3983,17 +4031,17 @@ File balance: exchanges= 1 moved= 213 time= 2.3 168 -0.000586 5 H d 1 169 0.000630 5 H d 2 170 0.238969 6 H s - 171 0.522361 6 H s - 172 0.399983 6 H s - 173 0.011106 6 H s + 171 0.522360 6 H s + 172 0.399961 6 H s + 173 0.011107 6 H s 174 0.001172 6 H px 175 0.001172 6 H py 176 0.000464 6 H pz 177 0.004509 6 H px 178 0.004509 6 H py 179 0.002345 6 H pz - 180 0.016358 6 H px - 181 0.016358 6 H py + 180 0.016355 6 H px + 181 0.016355 6 H py 182 -0.009215 6 H pz 183 0.000230 6 H d -2 184 0.000092 6 H d -1 @@ -4006,16 +4054,16 @@ File balance: exchanges= 1 moved= 213 time= 2.3 191 -0.000300 6 H d 1 192 0.000953 6 H d 2 193 0.238969 7 H s - 194 0.522361 7 H s - 195 0.399983 7 H s - 196 0.011106 7 H s + 194 0.522360 7 H s + 195 0.399961 7 H s + 196 0.011107 7 H s 197 0.002117 7 H px 198 0.000227 7 H py 199 0.000464 7 H pz 200 0.006156 7 H px 201 0.002862 7 H py 202 0.002345 7 H pz - 203 0.024667 7 H px + 203 0.024662 7 H px 204 0.008049 7 H py 205 -0.009215 7 H pz 206 0.000185 7 H d -2 @@ -4029,9 +4077,9 @@ File balance: exchanges= 1 moved= 213 time= 2.3 214 -0.000586 7 H d 1 215 0.000630 7 H d 2 216 0.238969 8 H s - 217 0.522361 8 H s - 218 0.399983 8 H s - 219 0.011106 8 H s + 217 0.522360 8 H s + 218 0.399961 8 H s + 219 0.011107 8 H s 220 0.000227 8 H px 221 0.002117 8 H py 222 0.000464 8 H pz @@ -4039,7 +4087,7 @@ File balance: exchanges= 1 moved= 213 time= 2.3 224 0.006156 8 H py 225 0.002345 8 H pz 226 0.008049 8 H px - 227 0.024667 8 H py + 227 0.024662 8 H py 228 -0.009215 8 H pz 229 0.000185 8 H d -2 230 0.000169 8 H d -1 @@ -4062,74 +4110,59 @@ File balance: exchanges= 1 moved= 213 time= 2.3 6 H 1 1.21 0.24 0.52 0.40 0.01 0.00 0.01 0.02 0.00 0.00 7 H 1 1.21 0.24 0.52 0.40 0.01 0.00 0.01 0.02 0.00 0.00 8 H 1 1.21 0.24 0.52 0.40 0.01 0.00 0.01 0.02 0.00 0.00 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 34.000000 - + 1 1 0 0 -0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 - + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + 2 2 0 0 -23.698028 0.000000 21.013239 - 2 1 1 0 -0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 -0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -23.698028 0.000000 21.013239 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -24.466668 0.000000 201.098349 + - - Wrote molecular orbitals to ./disilane.movecs - - ------------------------------------------------------------- -EAF file 0: "./disilane.aoints.0" size=314048512 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 812 15 0 8584 8584 - data(b): 4.26e+08 7.86e+06 0.00e+00 4.50e+09 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - Parallel integral file used 1196 records with 0 large values + Wrote molecular orbitals to /scratch/disilane.movecs NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- - - + + disilane, Si2H6 - - - - + + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Si 14.0000 0.00000000 0.00000000 1.18142400 - 2 Si 14.0000 0.00000000 -0.00000000 -1.18142400 + 2 Si 14.0000 0.00000000 0.00000000 -1.18142400 3 H 1.0000 0.99031200 -0.99031200 1.69469400 4 H 1.0000 0.36247935 1.35279135 1.69469400 5 H 1.0000 -1.35279135 -0.36247935 1.69469400 6 H 1.0000 -0.99031200 0.99031200 -1.69469400 7 H 1.0000 1.35279135 0.36247935 -1.69469400 8 H 1.0000 -0.36247935 -1.35279135 -1.69469400 - + Atomic Mass ----------- - + Si 27.976930 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 90.1274120146 @@ -4138,26 +4171,26 @@ rate(mb/s): 0.00e+00 0.00e+00 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D3d Group number 33 Group order 12 No. of unique centers 2 - + Symmetry unique atoms - + 1 3 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 2.36285 @@ -4188,7 +4221,7 @@ rate(mb/s): 0.00e+00 0.00e+00 26 Torsion 5 1 2 6 60.00000 27 Torsion 5 1 2 7 180.00000 28 Torsion 5 1 2 8 -60.00000 - + Basis "ao basis" -> "ao basis" (spherical) ----- H (Hydrogen) @@ -4198,23 +4231,23 @@ rate(mb/s): 0.00e+00 0.00e+00 1 S 3.38700000E+01 0.006068 1 S 5.09500000E+00 0.045308 1 S 1.15900000E+00 0.202822 - + 2 S 3.25800000E-01 1.000000 - + 3 S 1.02700000E-01 1.000000 - + 4 S 2.52600000E-02 1.000000 - + 5 P 1.40700000E+00 1.000000 - + 6 P 3.88000000E-01 1.000000 - + 7 P 1.02000000E-01 1.000000 - + 8 D 1.05700000E+00 1.000000 - + 9 D 2.47000000E-01 1.000000 - + Si (Silicon) ------------ Exponent Coefficients @@ -4232,7 +4265,7 @@ rate(mb/s): 0.00e+00 0.00e+00 1 S 3.34000000E+00 -0.004024 1 S 1.40200000E+00 0.002580 1 S 2.07000000E-01 0.000608 - + 2 S 2.54900000E+05 -0.000017 2 S 3.81900000E+04 -0.000129 2 S 8.69000000E+03 -0.000679 @@ -4246,27 +4279,27 @@ rate(mb/s): 0.00e+00 0.00e+00 2 S 3.34000000E+00 0.547441 2 S 1.40200000E+00 0.480119 2 S 2.07000000E-01 -0.010700 - + 3 S 2.54900000E+05 0.000004 3 S 3.81900000E+04 0.000033 3 S 8.69000000E+03 0.000174 3 S 2.46200000E+03 0.000728 3 S 8.04800000E+02 0.002583 3 S 2.91300000E+02 0.007864 - 3 S 1.13600000E+02 0.020216 + 3 S 1.13600000E+02 0.020215 3 S 4.67500000E+01 0.040732 3 S 1.98200000E+01 0.049936 3 S 7.70800000E+00 -0.024940 3 S 3.34000000E+00 -0.190350 3 S 1.40200000E+00 -0.318350 3 S 2.07000000E-01 0.681180 - + 4 S 4.38700000E-01 1.000000 - + 5 S 7.94400000E-02 1.000000 - + 6 S 3.30000000E-02 1.000000 - + 7 P 4.81500000E+02 0.001920 7 P 1.13900000E+02 0.015355 7 P 3.62300000E+01 0.071399 @@ -4274,7 +4307,7 @@ rate(mb/s): 0.00e+00 0.00e+00 7 P 5.25200000E+00 0.390354 7 P 2.12000000E+00 0.393721 7 P 2.52800000E-01 0.003956 - + 8 P 4.81500000E+02 -0.000405 8 P 1.13900000E+02 -0.003359 8 P 3.62300000E+01 -0.015286 @@ -4282,25 +4315,25 @@ rate(mb/s): 0.00e+00 0.00e+00 8 P 5.25200000E+00 -0.085501 8 P 2.12000000E+00 -0.112137 8 P 2.52800000E-01 0.551919 - + 9 P 8.56100000E-01 1.000000 - + 10 P 7.88900000E-02 1.000000 - + 11 P 2.37000000E-02 1.000000 - + 12 D 1.59000000E-01 1.000000 - + 13 D 4.81000000E-01 1.000000 - + 14 D 5.56000000E-02 1.000000 - + 15 F 3.36000000E-01 1.000000 - + 16 F 1.25000000E-01 1.000000 + - - Read molecular orbitals from ./disilane.movecs + Read molecular orbitals from /scratch/disilane.movecs Basis functions = 238 Molecular orbitals = 238 @@ -4314,15 +4347,77 @@ rate(mb/s): 0.00e+00 0.00e+00 Use skeleton AO sym = T AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 - 0: nuse= 2( 1.9) avail= 20824Mb (out of 20824Mb) on . - 1: nuse= 2( 1.9) avail= 20824Mb (out of 20824Mb) on . + 32: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 0: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 16: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 48: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 33: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 1: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 17: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 50: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 34: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 6: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 18: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 51: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 35: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 7: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 19: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 52: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 36: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 9: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 20: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 54: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 37: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 10: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 21: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 55: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 39: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 12: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 22: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 56: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 40: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 13: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 23: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 57: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 41: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 14: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 24: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 58: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 42: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 15: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 25: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 60: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 43: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 3: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 26: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 61: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 44: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 4: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 27: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 62: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 45: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 5: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 28: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 49: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 46: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 8: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 29: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 53: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 47: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 11: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 30: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 59: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 38: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 2: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 31: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch + 63: nuse= 64( 64.0) avail= 1562500Mb (out of 1562500Mb) on /scratch GA uses MA = F GA memory limited = T Available: - local mem= 2.62D+07 - global mem= 2.61D+07 - local disk= 2.73D+09 + local mem= 2.29D+07 + global mem= 2.62D+07 + local disk= 0.00D+00 Schwarz integral screening summary ---------------------------------- @@ -4349,10 +4444,13 @@ rate(mb/s): 0.00e+00 0.00e+00 1.00D-06 31 1.00D-05 147 1.00D-04 129 1.00D-03 236 1.00D-02 492 1.00D-01 2032 1.00D+00 545 1.00D+01 0 - - 1 passes of 7: 4274151 1070163 24562880. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 181.2s + + mp2_memr nvloc 4 + nvloc new 4 + 1 passes of 7: 6291456 82735 1940590. + 1 passes of 7: M 22873938 G 26208616 F 16582482. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 8.8s Schwarz integral screening summary ---------------------------------- @@ -4379,30 +4477,41 @@ rate(mb/s): 0.00e+00 0.00e+00 1.00D-06 31 1.00D-05 147 1.00D-04 129 1.00D-03 236 1.00D-02 492 1.00D-01 2032 1.00D+00 545 1.00D+01 0 - - - Integer Lmemory 86 12 56644 7482 4 - Real Lmemory 56644 1306144 3332326 - Total Lmemory 5199951 + + + Integer Lmemory 86 12 56644 7482 128 + Real Lmemory 56644 1306144 3530697 + Total Lmemory 5453621 Block length 112 - Local GA available 2.61D+07 - Local memory required 5.20D+06 - Adjusted GA available 2.61D+07 - Aggregate GA available 5.21D+07 - Maximum record length 98 + Local GA available 2.62D+07 + Local memory required 5.45D+06 + Adjusted GA available 2.62D+07 + Aggregate GA available 1.68D+09 + Maximum record length 56644 No. of segments 7 Virtuals dimension 221 No. of functions 238 Max. functions/shell 7 - Number of nodes 2 + Number of nodes 64 Semi-direct integral transformation - Local Memory required: 5199951 words - Global Memory remaining: 13025701 words per node - IO Buffer length: 98 words -Node 0 wrote 173.2 Mb in 0.3 s Agg I/O rate: 1084.3 Mb/s + Local Memory required: 5453621 words + Global Memory remaining: 204755 words per node + IO Buffer length: 56644 words +33: WARNING:armci_set_mem_offset: offset changed -123748745216 to -123650887680 +34: WARNING:armci_set_mem_offset: offset changed -18522046464 to -18423844864 +2: WARNING:armci_set_mem_offset: offset changed -669276700672 to -669173907456 +3: WARNING:armci_set_mem_offset: offset changed -740948967424 to -740846174208 +50: WARNING:armci_set_mem_offset: offset changed 579082387456 to 579180589056 +17: WARNING:armci_set_mem_offset: offset changed -238840446976 to -238743277568 +21: WARNING:armci_set_mem_offset: offset changed -276824064000 to -276726206464 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 +Node 0 wrote 6.2 Mb in 0.0 s Agg I/O rate: 8261.4 Mb/s @@ -4410,15 +4519,15 @@ Node 0 wrote 173.2 Mb in 0.3 s Agg I/O rate: 1084.3 Mb/s ----------------------- Number of passes: 0 Number of tasks: 3666 - Number of synchs: 314 + Number of synchs: 2 ------------------------------------------------------------ Node 0 Aggregate Average ------------------------------------------------------------ - MFlop count: 1st idx 15402.14 30362.99 15181.49 - Integrals: 68.22 132.77 66.39 - 1st index: 6.42 12.67 6.33 - 2nd index K: 24.53 51.99 25.99 - Disk I/O: 0.32 0.64 0.32 + MFlop count: 1st idx 384.25 30362.99 474.42 + Integrals: 1.60 105.94 1.66 + 1st index: 0.05 3.15 0.05 + 2nd index K: 0.04 2.75 0.04 + Disk I/O: 0.04 2.67 0.04 Synchronization: 0.00 0.00 0.00 Four-fold shell: 0.00 0.00 0.00 Total: 0.00 0.00 0.00 @@ -4428,14 +4537,22 @@ Node 0 wrote 173.2 Mb in 0.3 s Agg I/O rate: 1084.3 Mb/s --------------------------------------------------------- max min avg --------------------------------------------------------- - Synch: 0.0720 -0.0000 0.0030 - Task: 0.6920 0.0040 0.0539 + Synch: 0.0260 0.0000 0.0058 + Task: 0.2870 0.0050 0.0305 --------------------------------------------------------- - Done moints_semi at 334.2s - Done maket at 340.5s - Done pijab at 340.9s - Done wijab at 341.3s - Done lai at 363.1s + Done moints_semi at 10.9s + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + mp2_eaftype 10 avail_ma_in_mb 188 + EAF : mp2_eaftype filesize 10 86632. + mp2_eaf for ta tb 10 + mp2_eaf for ta 10 + mp2_eaf for tb 10 + Done maket at 11.0s + Done pijab at 11.0s + Done wijab at 11.0s + Done lai at 11.2s Schwarz integral screening summary ---------------------------------- @@ -4462,65 +4579,68 @@ Node 0 wrote 173.2 Mb in 0.3 s Agg I/O rate: 1084.3 Mb/s 1.00D-06 31 1.00D-05 147 1.00D-04 129 1.00D-03 236 1.00D-02 492 1.00D-01 2032 1.00D+00 545 1.00D+01 0 - + + mp2_eaftype 10 avail_ma_in_mb 167 + EAF : mp2_eaftype filesize 10 241903. + mp2_eaf for 2pdm 10 ------------------------------------------------------------ -EAF file 0: "./disilane.2pdm.0" size=53285344 bytes +EAF file 0: "/scratch/disilane.2pdm.00" size=10485760 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- - calls: 3346 478 0 0 0 - data(b): 5.33e+07 5.33e+07 0.00e+00 0.00e+00 + calls: 105 15 0 0 0 + data(b): 1.61e+06 1.61e+06 0.00e+00 0.00e+00 time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------ - Done nonsep at 421.8s + Done nonsep at 13.3s ------------------------------------------------------------ -EAF file 1: "./disilane.ta.0" size=9616153 bytes +EAF file 1: "/scratch/disilane.ta.00" size=10485760 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- - calls: 777 3108 0 0 0 - data(b): 9.62e+06 3.85e+07 0.00e+00 0.00e+00 + calls: 28 112 0 0 0 + data(b): 3.47e+05 1.39e+06 0.00e+00 0.00e+00 time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------ ------------------------------------------------------------ -EAF file 2: "./disilane.tb.0" size=9616153 bytes +EAF file 2: "/scratch/disilane.tb.00" size=10485760 bytes ------------------------------------------------------------ write read awrite aread wait ----- ---- ------ ----- ---- - calls: 777 3108 0 0 0 - data(b): 9.62e+06 3.85e+07 0.00e+00 0.00e+00 + calls: 28 112 0 0 0 + data(b): 3.47e+05 1.39e+06 0.00e+00 0.00e+00 time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------ - Done multipass loop at 421.8s + Done multipass loop at 13.3s ------------------------------------------- - SCF energy -581.371364239152 - Correlation energy -0.269440881879 - Singlet pairs -0.217469879762 - Triplet pairs -0.051971002118 - Total MP2 energy -581.640805121031 + SCF energy -581.371364079198 + Correlation energy -0.269440880522 + Singlet pairs -0.217469877967 + Triplet pairs -0.051971002555 + Total MP2 energy -581.640804959720 ------------------------------------------- --------------------------------------------------- Spin Component Scaled (SCS) MP2 - Same spin pairs -0.034647334745 + Same spin pairs -0.034647335037 Same spin scaling factor 0.333333333333 - Opposite spin pairs -0.234793547134 + Opposite spin pairs -0.234793545485 Opposite spin scaling fact. 1.200000000000 - SCS-MP2 correlation energy -0.293301368143 - Total SCS-MP2 energy -581.664665607295 + SCS-MP2 correlation energy -0.293301366261 + Total SCS-MP2 energy -581.664665445459 --------------------------------------------------- @@ -4558,14 +4678,14 @@ rate(mb/s): 0.00e+00 0.00e+00 1.00D-06 31 1.00D-05 147 1.00D-04 129 1.00D-03 236 1.00D-02 492 1.00D-01 2032 1.00D+00 545 1.00D+01 0 + - - Wrote mp2g: rhs to ./disilane.cphf_rhs.0 + Wrote mp2g: rhs to /scratch/disilane.cphf_rhs NWChem CPHF Module ------------------ - - + + Setting fock-build task_bf : -1 maxquartet: 10000 @@ -4601,9 +4721,9 @@ rate(mb/s): 0.00e+00 0.00e+00 1.00D-06 31 1.00D-05 147 1.00D-04 129 1.00D-03 236 1.00D-02 492 1.00D-01 2032 1.00D+00 545 1.00D+01 0 + - - Read molecular orbitals from ./disilane.movecs + Read molecular orbitals from /scratch/disilane.movecs scftype = RHF nclosed = 17 @@ -4613,26 +4733,12 @@ rate(mb/s): 0.00e+00 0.00e+00 max. iter = 100 - Read mp2g: rhs from ./disilane.cphf_rhs.0 - - 0: nuse= 2( 1.9) avail= 20824Mb (out of 20824Mb) on . - 1: nuse= 2( 1.9) avail= 20824Mb (out of 20824Mb) on . - - Integral file = ./disilane.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 39565 - No. of bits per label = 8 No. of bits per value = 64 + Read mp2g: rhs from /scratch/disilane.cphf_rhs - #quartets = 9.728D+05 #integrals = 5.218D+07 #direct = 0.0% #cached =100.0% + Wrote rohf: cfock to /scratch/disilane.cfock - -File balance: exchanges= 1 moved= 205 time= 0.7 - - - Wrote rohf: cfock to ./disilane.cfock - - SCF residual: 4.8712606526099940E-007 + SCF residual: 7.895366408440008E-008 ----- linear solve (tol: 1.0E-04 prod-acc: 9.3E-13) ----- @@ -4640,60 +4746,45 @@ File balance: exchanges= 1 moved= 205 time= 0.7 ---- ---- ----------- ----------- --------- ------- rohf_wrap.F: in g_x = 1 0.05693348 rohf_wrap.F: out g_x = 1 0.01461990 - 1 1 1.2878E-02 2.2619E-01 0.0000 262.4 + 1 1 1.2878E-02 2.2619E-01 0.0000 14.3 rohf_wrap.F: in g_x = 1 0.01287751 rohf_wrap.F: out g_x = 1 0.00333370 - 2 2 3.2375E-03 5.6864E-02 0.2514 263.2 + 2 2 3.2375E-03 5.6864E-02 0.2514 14.8 rohf_wrap.F: in g_x = 1 0.00323748 rohf_wrap.F: out g_x = 1 0.00079034 - 3 3 5.3346E-04 9.3698E-03 0.1648 264.0 + 3 3 5.3346E-04 9.3698E-03 0.1648 15.2 rohf_wrap.F: in g_x = 1 0.00053346 rohf_wrap.F: out g_x = 1 0.00015192 - 4 4 9.1929E-05 1.6147E-03 0.1723 264.8 + 4 4 9.1929E-05 1.6147E-03 0.1723 15.7 rohf_wrap.F: in g_x = 1 0.00009193 rohf_wrap.F: out g_x = 1 0.00002317 - 5 5 1.2224E-05 2.1471E-04 0.1330 265.7 + 5 5 1.2224E-05 2.1471E-04 0.1330 16.1 rohf_wrap.F: in g_x = 1 0.00001222 rohf_wrap.F: out g_x = 1 0.00000367 - 6 6 2.4984E-06 4.3883E-05 0.2044 266.4 + 6 6 2.4984E-06 4.3883E-05 0.2044 16.6 CPHF converged to 4.4D-05 in 6 iters - Wrote cphf_solve: grad to ./disilane.cphf_sol.0 + Wrote cphf_solve: grad to /scratch/disilane.cphf_sol ------------------------------------------------------------- -EAF file 0: "./disilane.aoints.0" size=313524224 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 803 7 0 3786 3786 - data(b): 4.21e+08 3.67e+06 0.00e+00 1.98e+09 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- + Read cphf_solve: grad from /scratch/disilane.cphf_sol - Parallel integral file used 1195 records with 0 large values + Wrote scratch to /scratch/disilane.p_a_ao.00 - Read cphf_solve: grad from ./disilane.cphf_sol.0 - - - Wrote scratch to ./disilane.p_a_ao.0 - - - Wrote scratch to ./disilane.p_b_ao.0 + Wrote scratch to /scratch/disilane.p_b_ao.00 Dipole Moments (a.u.) -------------- Nuclear SCF SCF+MP2 ----------- ----------- ----------- X 0.000000 -0.000000 -0.000000 - Y 0.000000 -0.000000 -0.000000 - Z 0.000000 -0.000000 -0.000000 - + Y 0.000000 0.000000 0.000000 + Z 0.000000 0.000000 -0.000000 + MP2 RHF natural orbital occupation numbers @@ -4938,11 +5029,11 @@ rate(mb/s): 0.00e+00 0.00e+00 237 -0.0000 238 -0.0000 - Wrote molecular orbitals to ./disilane.mp2nos - - - MP2 natural orbitals output to ./disilane.mp2nos + Wrote molecular orbitals to /scratch/disilane.mp2nos + + MP2 natural orbitals output to /scratch/disilane.mp2nos + Setting fock-build task_bf : -1 maxquartet: 10000 @@ -4978,35 +5069,35 @@ rate(mb/s): 0.00e+00 0.00e+00 1.00D-06 31 1.00D-05 147 1.00D-04 129 1.00D-03 236 1.00D-02 492 1.00D-01 2032 1.00D+00 545 1.00D+01 0 + + + Wrote scratch to /scratch/disilane.w_a_ao.00 - Wrote scratch to ./disilane.w_a_ao.0 - - - Wrote scratch to ./disilane.w_b_ao.0 - + Wrote scratch to /scratch/disilane.w_b_ao.00 + Non-separable gradient - + X Y Z - 0.10872733 0.14699135 0.20542865 - -0.01258761 0.36250303 0.20257770 - 0.00616320 0.00203885 0.01026797 - -0.02116388 0.02796687 0.09067574 - 0.18176654 0.13736477 -0.32424750 - 0.01518676 -0.24558703 -0.06274885 - -0.17821658 0.03295792 0.66336826 - -0.09987575 -0.46423575 -0.78532198 + 0.10875203 0.14700958 0.20545166 + -0.01270348 0.36242943 0.20259976 + 0.00616373 0.00204031 0.01026482 + -0.02117074 0.02795921 0.09067027 + 0.18176541 0.13736686 -0.32426193 + 0.01522651 -0.24557591 -0.06274393 + -0.17817501 0.03299181 0.66331070 + -0.09985845 -0.46422128 -0.78529133 Using symmetry - Read molecular orbitals from ./disilane.movecs + Read molecular orbitals from /scratch/disilane.movecs - Read scratch from ./disilane.w_a_ao.0 + Read scratch from /scratch/disilane.w_a_ao.00 - Read scratch from ./disilane.p_a_ao.0 + Read scratch from /scratch/disilane.p_a_ao.00 Schwarz integral screening summary @@ -5034,7 +5125,7 @@ rate(mb/s): 0.00e+00 0.00e+00 1.00D-06 31 1.00D-05 147 1.00D-04 129 1.00D-03 236 1.00D-02 492 1.00D-01 2032 1.00D+00 545 1.00D+01 0 - + nuclear repulsion gradient 0.000000 -0.000000 -9.045027 -0.000000 0.000000 9.045027 @@ -5046,47 +5137,47 @@ nuclear repulsion gradient 0.497395 1.856303 1.000420 weighted density gradient - -0.068972 -0.257408 -0.303991 - 0.046459 0.173386 -0.260002 + -0.068970 -0.257401 -0.303966 + 0.046439 0.173311 -0.260022 0.000000 0.000000 0.000000 0.005173 0.019307 0.027836 - -0.020815 0.020815 0.081642 + -0.020814 0.020814 0.081639 0.000000 0.000000 0.000000 - -0.450376 -0.450376 0.000000 - 0.488531 0.494275 0.454514 + -0.450337 -0.450337 0.000000 + 0.488510 0.494306 0.454512 kinetic energy gradient - 0.416430 1.927722 24.969743 - 3.113538 15.453540 -13.005971 - 0.290334 -0.215214 0.817015 - 0.041255 0.165336 0.443663 - -0.291335 -0.080790 0.519635 - -2.137802 2.405057 -1.077574 - 6.938286 4.020650 -1.728810 - -8.370707 -23.676301 -10.937700 + 0.416448 1.927742 24.969650 + 3.113891 15.454255 -13.005658 + 0.290334 -0.215213 0.817015 + 0.041255 0.165332 0.443660 + -0.291331 -0.080790 0.519631 + -2.137802 2.405062 -1.077573 + 6.937612 4.020117 -1.728702 + -8.370408 -23.676506 -10.938023 2-electron gradient - -0.517853 -1.807297 -14.641901 - -2.734617 -13.322558 5.198371 - -0.084828 0.031754 -0.016195 - -0.062719 -0.021612 0.168534 - 0.361846 0.120884 -0.034623 - 0.122253 -0.083134 0.024045 - -3.843043 -2.884979 0.660947 - 6.758960 17.966941 8.640821 + -0.517888 -1.807311 -14.641815 + -2.734836 -13.323088 5.198094 + -0.084810 0.031749 -0.016193 + -0.062704 -0.021601 0.168533 + 0.361832 0.120876 -0.034632 + 0.122232 -0.083119 0.024041 + -3.842520 -2.884556 0.660885 + 6.758695 17.967049 8.641087 mp2 non-separable gradient - -0.108727 -0.146991 -0.205429 - 0.012588 -0.362503 -0.202578 - -0.006163 -0.002039 -0.010268 - 0.021164 -0.027967 -0.090676 - -0.181767 -0.137365 0.324248 - -0.015187 0.245587 0.062749 - 0.178217 -0.032958 -0.663368 - 0.099876 0.464236 0.785322 + -0.108752 -0.147010 -0.205452 + 0.012703 -0.362429 -0.202600 + -0.006164 -0.002040 -0.010265 + 0.021171 -0.027959 -0.090670 + -0.181765 -0.137367 0.324262 + -0.015227 0.245576 0.062744 + 0.178175 -0.032992 -0.663311 + 0.099858 0.464221 0.785291 total mp2 gradient - 0.000000 0.000000 -0.000725 + 0.000000 -0.000000 -0.000725 -0.000000 0.000000 0.000725 0.002533 -0.002533 0.001224 0.000927 0.003460 0.001224 @@ -5101,113 +5192,230 @@ total mp2 gradient atom coordinates gradient x y z x y z - 1 Si 0.000000 0.000000 2.232568 0.000000 0.000000 -0.000725 - 2 Si 0.000000 -0.000000 -2.232568 -0.000000 0.000000 0.000725 + 1 Si 0.000000 0.000000 2.232568 0.000000 -0.000000 -0.000725 + 2 Si 0.000000 0.000000 -2.232568 -0.000000 0.000000 0.000725 3 H 1.871418 -1.871418 3.202507 0.002533 -0.002533 0.001224 4 H 0.684987 2.556405 3.202507 0.000927 0.003460 0.001224 5 H -2.556405 -0.684987 3.202507 -0.003460 -0.000927 0.001224 6 H -1.871418 1.871418 -3.202507 -0.002533 0.002533 -0.001224 7 H 2.556405 0.684987 -3.202507 0.003460 0.000927 -0.001224 8 H -0.684987 -2.556405 -3.202507 -0.000927 -0.003460 -0.001224 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 41.20 | + | CPU | 0.01 | 0.80 | ---------------------------------------- - | WALL | 0.02 | 41.93 | + | WALL | 0.01 | 1.07 | ---------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = -1.69D-18 seconds/call + Timer overhead = 0.00D+00 seconds/call Nr. of calls CPU time (s) Wall time (s) GFlops --------------- ------------------- ------------------------------ ------------------- Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum -mp2: moin 1 1 1 1.03E+2 1.03E+2 1.03E+2 1.53E+2 1.53E+2 1.53E+2 1.53E+2 0.0 0.0 0.0 -mp2: make 1 1 1 2.6 2.6 2.7 6.3 6.3 6.3 6.3 0.0 0.0 0.0 -mp2: pija 1 1 1 0.41 0.42 0.42 0.43 0.43 0.43 0.43 0.0 0.0 0.0 -mp2: wija 1 1 1 0.41 0.41 0.42 0.42 0.42 0.42 0.42 0.0 0.0 0.0 -mp2: lai 1 1 1 21. 21. 21. 22. 22. 22. 22. 0.0 0.0 0.0 -mp2: back 1 1 1 7.4 7.4 7.4 11. 11. 11. 11. 0.0 0.0 0.0 -mp2: nons 1 1 1 46. 46. 47. 46. 47. 47. 47. 0.0 0.0 0.0 -mp2: laif 1 1 1 30. 34. 38. 38. 38. 38. 38. 0.0 0.0 0.0 -mp2: cphf 1 1 1 13. 15. 16. 60. 60. 60. 60. 0.0 0.0 0.0 -mp2: wijf 1 1 1 30. 34. 38. 38. 38. 38. 38. 0.0 0.0 0.0 -mp2: sep 1 1 1 28. 35. 41. 42. 42. 42. 42. 0.0 0.0 0.0 -mp2: tota 1 1 1 2.84E+2 3.01E+2 3.17E+2 4.21E+2 4.21E+2 4.21E+2 4.21E+2 0.0 0.0 0.0 +mp2: moin 1 1 1 1.8 2.0 2.0 2.1 2.1 2.1 2.1 0.0 0.0 0.0 +mp2: make 1 1 1 0.10 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +mp2: pija 1 1 1 5.00E-3 5.92E-3 6.00E-3 6.04E-3 6.05E-3 6.27E-3 6.27E-3 0.0 0.0 0.0 +mp2: wija 1 1 1 5.00E-3 6.45E-3 7.00E-3 6.46E-3 6.47E-3 6.48E-3 6.48E-3 0.0 0.0 0.0 +mp2: lai 1 1 1 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +mp2: back 1 1 1 5.60E-2 6.44E-2 6.60E-2 6.54E-2 6.54E-2 6.54E-2 6.54E-2 0.0 0.0 0.0 +mp2: nons 1 1 1 0.64 1.1 1.9 0.64 1.1 1.9 1.9 0.0 0.0 0.0 +mp2: laif 1 1 1 0.80 0.82 0.82 0.82 0.82 0.82 0.82 0.0 0.0 0.0 +mp2: cphf 1 1 1 3.2 3.3 3.3 3.3 3.3 3.3 3.3 0.0 0.0 0.0 +mp2: wijf 1 1 1 0.80 0.81 0.81 0.81 0.81 0.81 0.81 0.0 0.0 0.0 +mp2: sep 1 1 1 0.90 1.2 1.2 1.2 1.2 1.2 1.2 0.0 0.0 0.0 +mp2: tota 1 1 1 10. 11. 11. 11. 11. 11. 11. 0.0 0.0 0.0 The average no. of pstat calls per process was 1.20D+01 - with a timing overhead of-2.03D-17s - - - Task times cpu: 346.6s wall: 602.0s + with a timing overhead of 0.00D+00s + Task times cpu: 18.4s wall: 19.4s + + NWChem Input Module ------------------- - - + + NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 3 - Reference energy -581.64080512 + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + Reference energy -581.64080496 Saving state for mp2 with suffix numg - ./disilane.movecs - + /scratch/disilane.movecs + Finite difference step 3.00000D-02 Use five point formula T - step 1 +2 -581.64053732 - step 1 +1 -581.64069320 - step 1 -1 -581.64087338 - step 1 -2 -581.64089831 - gradient 0.003001 (3pt was 0.003003) - step 2 +2 -581.63997942 - step 2 +1 -581.64046646 - step 2 -1 -581.64099158 - step 2 -2 -581.64102194 - gradient 0.008773 (3pt was 0.008752) - step 3 +2 -581.64029204 - step 3 +1 -581.64068937 - step 3 -1 -581.64062213 - step 3 -2 -581.64012239 - gradient -0.001023 (3pt was -0.001121) + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + step 1 +2 -581.64053715 + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + step 1 +1 -581.64069303 + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + step 1 -1 -581.64087323 + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + step 1 -2 -581.64089816 + gradient 0.003002 (3pt was 0.003003) + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + step 2 +2 -581.63997925 + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + step 2 +1 -581.64046630 + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + step 2 -1 -581.64099143 + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + step 2 -2 -581.64102179 + gradient 0.008774 (3pt was 0.008752) + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + step 3 +2 -581.64029191 + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + step 3 +1 -581.64068923 + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + step 3 -1 -581.64062195 + mp2_memr nvloc 4 + nvloc new 4 + vrange nnbf 27862 + mp2_eaftype 10 avail_ma_in_mb 198 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for mointskh 10 + mp2_eaftype 10 avail_ma_in_mb 189 + EAF : mp2_eaftype filesize 10 970295. + mp2_eaf for kh 10 + step 3 -2 -581.64012218 + gradient -0.001024 (3pt was -0.001121) MP2 ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 Si 0.000000 0.000000 2.232568 0.000000 0.000000 -0.000723 - 2 Si 0.000000 -0.000000 -2.232568 0.000000 0.000000 0.000723 + 1 Si 0.000000 0.000000 2.232568 0.000000 0.000000 -0.000724 + 2 Si 0.000000 0.000000 -2.232568 0.000000 0.000000 0.000724 3 H 1.871418 -1.871418 3.202507 0.002533 -0.002533 0.001225 4 H 0.684987 2.556405 3.202507 0.000927 0.003460 0.001225 5 H -2.556405 -0.684987 3.202507 -0.003460 -0.000927 0.001225 6 H -1.871418 1.871418 -3.202507 -0.002533 0.002533 -0.001225 7 H 2.556405 0.684987 -3.202507 0.003460 0.000927 -0.001225 8 H -0.684987 -2.556405 -3.202507 -0.000927 -0.003460 -0.001225 - - + + Deleting state for mp2 with suffix numg - ./disilane.movecs - - - Task times cpu: 1632.3s wall: 3067.2s - + /scratch/disilane.movecs + + Task times cpu: 86.0s wall: 89.3s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -5218,12 +5426,12 @@ mp2: tota 1 1 1 2.84E+2 3.01E+2 3.17E+2 4.21E+2 4.21E+2 4.21E+2 4 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3864 3864 5.36e+06 2.76e+06 4.96e+06 0 0 3.49e+04 -number of processes/call 1.02e+00 1.07e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 1.88e+09 3.29e+09 1.14e+09 0.00e+00 0.00e+00 1.40e+05 -bytes remote: 3.77e+08 1.32e+09 1.57e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 8372448 bytes - +calls: 4055 4055 2.15e+05 2.38e+04 1.06e+05 0 0 3337 +number of processes/call 2.02e+00 2.98e+00 1.48e+00 0.00e+00 0.00e+00 +bytes total: 8.31e+08 3.35e+08 4.03e+08 0.00e+00 0.00e+00 2.67e+04 +bytes remote: 7.78e+08 3.03e+08 3.48e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 23689064 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -5234,16 +5442,16 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 24 36 current total bytes 0 0 - maximum total bytes 305132 42554204 - maximum total K-bytes 306 42555 - maximum total M-bytes 1 43 - - + maximum total bytes 32020016 43566344 + maximum total K-bytes 32021 43567 + maximum total M-bytes 33 44 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -5251,24 +5459,26 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - - AUTHORS & CONTRIBUTORS - ---------------------- + + AUTHORS + ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, - J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, - M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, - R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 1978.9s wall: 3669.7s + Total times cpu: 104.5s wall: 109.0s