diff --git a/QA/tests/localize-ibo-aa/localize-ibo-aa.out b/QA/tests/localize-ibo-aa/localize-ibo-aa.out index 0c4f10657b..0590841457 100644 --- a/QA/tests/localize-ibo-aa/localize-ibo-aa.out +++ b/QA/tests/localize-ibo-aa/localize-ibo-aa.out @@ -1,4 +1,4 @@ - argument 1 = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw + argument 1 = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-aa/localize-ibo-aa.nw @@ -89,7 +89,7 @@ task scf property - Northwest Computational Chemistry Package (NWChem) 7.2.1 + Northwest Computational Chemistry Package (NWChem) 7.2.3 -------------------------------------------------------- @@ -122,17 +122,17 @@ task scf property Job information --------------- - hostname = ja04 - program = /home/workspace/jochena/nwchem/loc-bugfix/bin/LINUX64/nwchem - date = Wed Jan 3 09:35:21 2024 + hostname = ja31 + program = /home/workspace/jochena/nwchem/iboloc-improvements/bin/LINUX64/nwchem + date = Thu Jan 16 16:36:35 2025 - compiled = Wed_Jan_03_09:30:30_2024 - source = /home/workspace/jochena/nwchem/loc-bugfix - nwchem branch = 7.2.1 - nwchem revision = nwchem_on_git-5270-g7a744690ee + compiled = Thu_Jan_16_16:28:10_2025 + source = /home/workspace/jochena/nwchem/iboloc-improvements + nwchem branch = 7.2.3 + nwchem revision = nwchem_on_git-5635-gd15debf189 ga revision = 5.8.0 use scalapack = F - input = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw + input = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-aa/localize-ibo-aa.nw prefix = testjob. data base = ./testjob.db status = startup @@ -144,8 +144,8 @@ task scf property Memory information ------------------ - heap = 6553594 doubles = 50.0 Mbytes - stack = 6553599 doubles = 50.0 Mbytes + heap = 6553598 doubles = 50.0 Mbytes + stack = 6553595 doubles = 50.0 Mbytes global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack) total = 26214393 doubles = 200.0 Mbytes verify = yes @@ -264,7 +264,7 @@ task scf property library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/> + /home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/> @@ -277,7 +277,7 @@ task scf property library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/> + /home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/> Basis "iao basis" -> "" (spherical) ----- @@ -486,7 +486,7 @@ task scf property LUMO = -0.055429 - Starting SCF solution at 0.2s + Starting SCF solution at 0.1s @@ -504,19 +504,19 @@ task scf property 1 -265.3310324443 1.42D+00 2.92D-01 0.2 2 -265.4360577045 4.13D-01 8.78D-02 0.3 3 -265.4514376314 3.64D-02 9.22D-03 0.5 - 4 -265.4516512505 1.03D-03 2.34D-04 0.7 - 5 -265.4516513711 7.80D-06 1.92D-06 0.9 + 4 -265.4516512505 1.03D-03 2.34D-04 0.8 + 5 -265.4516513711 7.80D-06 1.92D-06 1.1 Final RHF results ------------------ - Total SCF energy = -265.451651371051 + Total SCF energy = -265.451651371050 One-electron energy = -682.442839763841 - Two-electron energy = 255.473969802116 + Two-electron energy = 255.473969802115 Nuclear repulsion energy = 161.517218590675 - Time for solution = 0.7s + Time for solution = 1.0s Final eigenvalues @@ -557,7 +557,7 @@ task scf property ------------------------------------- Vector 6 Occ=2.000000D+00 E=-1.441125D+00 - MO Center= -1.1D+00, 2.6D-02, 7.5D-17, r^2= 1.2D+00 + MO Center= -1.1D+00, 2.6D-02, 5.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.413566 5 O s 30 0.293845 3 C s @@ -565,7 +565,7 @@ task scf property 57 0.208468 5 O s 45 0.150994 4 O s Vector 7 Occ=2.000000D+00 E=-1.338769D+00 - MO Center= -9.1D-01, -4.1D-01, -5.3D-17, r^2= 1.4D+00 + MO Center= -9.1D-01, -4.1D-01, 1.3D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.424994 4 O s 58 -0.352816 5 O s @@ -574,7 +574,7 @@ task scf property 57 -0.176450 5 O s Vector 8 Occ=2.000000D+00 E=-1.070923D+00 - MO Center= 1.1D+00, 2.8D-01, 1.6D-17, r^2= 1.5D+00 + MO Center= 1.1D+00, 2.8D-01, 7.0D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.400200 2 C s 2 0.337172 1 C s @@ -582,7 +582,7 @@ task scf property 17 0.160365 2 C s Vector 9 Occ=2.000000D+00 E=-8.974613D-01 - MO Center= 2.3D-01, 2.6D-01, -3.0D-17, r^2= 3.3D+00 + MO Center= 2.3D-01, 2.6D-01, -1.1D-18, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 -0.305983 3 C s 2 0.303431 1 C s @@ -591,7 +591,7 @@ task scf property 1 -0.152955 1 C s Vector 10 Occ=2.000000D+00 E=-7.642057D-01 - MO Center= 1.6D-01, 3.0D-01, 1.4D-16, r^2= 4.1D+00 + MO Center= 1.6D-01, 3.0D-01, 1.1D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.316925 5 O px 16 -0.241192 2 C s @@ -601,7 +601,7 @@ task scf property 4 0.156757 1 C px 71 0.155748 6 H s Vector 11 Occ=2.000000D+00 E=-7.114488D-01 - MO Center= 2.7D-01, 9.8D-03, -2.5D-16, r^2= 3.1D+00 + MO Center= 2.7D-01, 9.8D-03, -1.4D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.248395 2 C py 81 0.212079 8 H s @@ -611,7 +611,7 @@ task scf property 44 0.168207 4 O s 46 -0.165171 4 O px Vector 12 Occ=2.000000D+00 E=-6.942998D-01 - MO Center= -5.7D-01, -1.8D-01, -7.4D-17, r^2= 3.0D+00 + MO Center= -5.7D-01, -1.8D-01, 2.2D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.332130 5 O py 47 -0.285481 4 O py @@ -621,7 +621,7 @@ task scf property 33 0.150516 3 C py Vector 13 Occ=2.000000D+00 E=-6.290129D-01 - MO Center= -9.9D-01, 1.2D-01, 4.4D-16, r^2= 1.6D+00 + MO Center= -9.9D-01, 1.2D-01, -5.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.438625 5 O pz 65 0.308876 5 O pz @@ -629,7 +629,7 @@ task scf property 51 0.167682 4 O pz 37 0.158757 3 C pz Vector 14 Occ=2.000000D+00 E=-6.234118D-01 - MO Center= 8.0D-01, 1.3D-02, -4.6D-16, r^2= 3.8D+00 + MO Center= 8.0D-01, 1.3D-02, -3.4D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.334286 1 C px 76 0.262842 7 H s @@ -638,7 +638,7 @@ task scf property 18 -0.161739 2 C px Vector 15 Occ=2.000000D+00 E=-5.982438D-01 - MO Center= -2.3D-02, 2.4D-01, -8.4D-17, r^2= 3.5D+00 + MO Center= -2.3D-02, 2.4D-01, -8.5D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.305744 5 O py 18 0.273635 2 C px @@ -648,7 +648,7 @@ task scf property 33 -0.180575 3 C py 71 -0.170295 6 H s Vector 16 Occ=2.000000D+00 E=-5.496397D-01 - MO Center= 1.1D+00, 6.0D-02, 5.2D-17, r^2= 3.3D+00 + MO Center= 1.1D+00, 6.0D-02, 1.5D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.298431 1 C py 71 -0.271981 6 H s @@ -657,7 +657,7 @@ task scf property 33 0.163556 3 C py 61 -0.150120 5 O py Vector 17 Occ=2.000000D+00 E=-4.889073D-01 - MO Center= -9.0D-01, -2.5D-01, -2.7D-16, r^2= 2.0D+00 + MO Center= -9.0D-01, -2.5D-01, -3.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.430815 5 O pz 48 0.407766 4 O pz @@ -665,7 +665,7 @@ task scf property 34 0.166236 3 C pz Vector 18 Occ=2.000000D+00 E=-4.582158D-01 - MO Center= -5.2D-01, -7.3D-01, 1.5D-18, r^2= 1.9D+00 + MO Center= -5.2D-01, -7.3D-01, 4.7D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.549426 4 O px 49 0.417524 4 O px @@ -673,7 +673,7 @@ task scf property 64 -0.174821 5 O py 18 0.151160 2 C px Vector 19 Occ=2.000000D+00 E=-4.009704D-01 - MO Center= 1.1D+00, 1.5D-01, 2.8D-16, r^2= 2.0D+00 + MO Center= 1.1D+00, 1.5D-01, -3.6D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.384445 2 C pz 6 0.352495 1 C pz @@ -681,7 +681,7 @@ task scf property 48 -0.214439 4 O pz 51 -0.173233 4 O pz Vector 20 Occ=0.000000D+00 E= 9.067747D-02 - MO Center= 8.9D-01, 1.5D-02, 1.4D-16, r^2= 3.0D+00 + MO Center= 8.9D-01, 1.5D-02, 2.9D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.621145 1 C pz 23 -0.459696 2 C pz @@ -691,7 +691,7 @@ task scf property 65 0.155474 5 O pz Vector 21 Occ=0.000000D+00 E= 1.933962D-01 - MO Center= -2.6D+00, 1.3D-01, -3.8D-16, r^2= 2.6D+00 + MO Center= -2.6D+00, 1.3D-01, 3.3D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.532433 9 H s 17 -0.762684 2 C s @@ -701,7 +701,7 @@ task scf property 60 0.181785 5 O px 3 0.180050 1 C s Vector 22 Occ=0.000000D+00 E= 1.990748D-01 - MO Center= 2.4D+00, 1.2D+00, 7.7D-17, r^2= 4.4D+00 + MO Center= 2.4D+00, 1.2D+00, 8.2D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.857859 1 C s 77 -1.791874 7 H s @@ -711,7 +711,7 @@ task scf property 8 0.218519 1 C py 35 0.169789 3 C px Vector 23 Occ=0.000000D+00 E= 2.314259D-01 - MO Center= 1.7D+00, -2.0D-01, -1.4D-15, r^2= 6.0D+00 + MO Center= 1.7D+00, -2.0D-01, 1.2D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.936960 1 C s 72 -1.805329 6 H s @@ -720,7 +720,7 @@ task scf property 8 -0.489914 1 C py 5 -0.154259 1 C py Vector 24 Occ=0.000000D+00 E= 2.626515D-01 - MO Center= 1.3D-01, -2.5D-02, 3.0D-15, r^2= 2.9D+00 + MO Center= 1.3D-01, -2.5D-02, 6.0D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.804941 3 C pz 23 0.756689 2 C pz @@ -730,7 +730,7 @@ task scf property 62 0.158924 5 O pz Vector 25 Occ=0.000000D+00 E= 2.688800D-01 - MO Center= 1.9D+00, 3.8D-01, -1.9D-16, r^2= 6.9D+00 + MO Center= 1.9D+00, 3.8D-01, -1.1D-15, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -1.706163 7 H s 72 1.689090 6 H s @@ -740,7 +740,7 @@ task scf property 87 -0.319009 9 H s 3 -0.288918 1 C s Vector 26 Occ=0.000000D+00 E= 3.855495D-01 - MO Center= -4.6D-01, -2.3D-01, -1.3D-15, r^2= 3.7D+00 + MO Center= -4.6D-01, -2.3D-01, 5.2D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 4.026240 3 C s 45 -1.439431 4 O s @@ -750,7 +750,7 @@ task scf property 50 -0.560923 4 O py 82 -0.528079 8 H s Vector 27 Occ=0.000000D+00 E= 4.475195D-01 - MO Center= 5.8D-01, 2.5D-01, 3.0D-16, r^2= 3.9D+00 + MO Center= 5.8D-01, 2.5D-01, 1.5D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.533345 2 C px 3 -2.731556 1 C s @@ -760,7 +760,7 @@ task scf property 7 0.878572 1 C px 30 0.524028 3 C s Vector 28 Occ=0.000000D+00 E= 4.523376D-01 - MO Center= 1.5D+00, -1.4D-01, 5.7D-17, r^2= 4.3D+00 + MO Center= 1.5D+00, -1.4D-01, -2.4D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 6.048068 2 C s 3 -4.672145 1 C s @@ -770,7 +770,7 @@ task scf property 59 -0.983223 5 O s 36 0.975052 3 C py Vector 29 Occ=0.000000D+00 E= 4.789847D-01 - MO Center= 2.6D-01, 3.3D-01, -2.4D-17, r^2= 3.8D+00 + MO Center= 2.6D-01, 3.3D-01, 1.2D-17, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.858248 2 C s 3 -2.090889 1 C s @@ -780,7 +780,7 @@ task scf property 35 0.814942 3 C px 63 0.614144 5 O px Vector 30 Occ=0.000000D+00 E= 5.702926D-01 - MO Center= 1.4D+00, 5.8D-01, 4.7D-15, r^2= 2.8D+00 + MO Center= 1.4D+00, 5.8D-01, 1.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.332617 2 C s 31 -1.303425 3 C s @@ -830,7 +830,7 @@ task scf property 2 1 1 0 0.077897 0.000000 0.000002 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -24.880694 0.000000 90.697964 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -22.450650 0.000000 0.000000 @@ -860,45 +860,40 @@ task scf property 3 2.1535052593 1.5156908043 6.80D-01 4 2.1555044144 1.5083642626 1.99D-01 5 2.1555070455 1.5083594177 8.89D-03 - 6 2.1555070209 1.5083589529 8.63D-05 - 7 2.1555070209 1.5083589538 6.36D-06 - 8 2.1555070209 1.5083589538 9.22D-08 - 9 2.1555070209 1.5083589538 5.27D-09 + 6 2.1555070222 1.5083589530 8.63D-05 + 7 2.1555070222 1.5083589538 6.36D-06 + 8 2.1555070222 1.5083589538 9.22D-08 + 9 2.1555070222 1.5083589538 5.27D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis - IAO-IBO localized orbitals + IBOs (occ) : - 1 -20.408687 2.000 5( 1.00) - 2 -20.147892 2.000 4( 1.00) - 3 -11.292087 2.000 3( 1.00) - 4 -11.136773 2.000 1( 1.00) - 5 -11.124537 2.000 2( 1.00) - 6 -1.380469 2.000 4( 0.60) 3( 0.40) - 7 -1.136467 2.000 5( 0.64) 3( 0.36) - 8 -1.090083 2.000 4( 1.00) - 9 -1.040643 2.000 5( 0.69) 9( 0.31) - 10 -1.025814 2.000 2( 0.50) 1( 0.50) - 11 -0.908331 2.000 3( 0.51) 2( 0.48) - 12 -0.840377 2.000 5( 0.99) - 13 -0.734854 2.000 1( 0.57) 7( 0.42) - 14 -0.727325 2.000 1( 0.58) 6( 0.41) - 15 -0.726630 2.000 2( 0.57) 8( 0.42) - 16 -0.567506 2.000 5( 0.93) 3( 0.06) 4( 0.01) - 17 -0.527005 2.000 4( 0.73) 3( 0.26) - 18 -0.507592 2.000 4( 0.93) 3( 0.04) 5( 0.01) 2( 0.01) - 19 -0.424380 2.000 2( 0.53) 1( 0.43) 3( 0.04) + orbital e(au) occ atom(weight) ... + 1 -20.40869 2.000 5( 1.00) + 2 -20.14789 2.000 4( 1.00) + 3 -11.29209 2.000 3( 1.00) + 4 -11.13677 2.000 1( 1.00) + 5 -11.12454 2.000 2( 1.00) + 6 -1.38047 2.000 4( 0.60) 3( 0.40) + 7 -1.13647 2.000 5( 0.64) 3( 0.36) + 8 -1.09008 2.000 4( 1.00) + 9 -1.04064 2.000 5( 0.69) 9( 0.31) + 10 -1.02581 2.000 2( 0.50) 1( 0.50) + 11 -0.90833 2.000 3( 0.51) 2( 0.48) + 12 -0.84038 2.000 5( 0.99) + 13 -0.73485 2.000 1( 0.57) 7( 0.42) + 14 -0.72732 2.000 1( 0.58) 6( 0.41) + 15 -0.72663 2.000 2( 0.57) 8( 0.42) + 16 -0.56751 2.000 5( 0.93) 3( 0.06) 4( 0.01) + 17 -0.52700 2.000 4( 0.73) 3( 0.26) + 18 -0.50759 2.000 4( 0.93) 3( 0.04) 5( 0.01) 2( 0.01) + 19 -0.42438 2.000 2( 0.53) 1( 0.43) 3( 0.04) IBO localization (occ): IBOs will be stored - in file locorb.movecs, number - 1 to 19 - - - IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 - Significant deviations from zero may indicate - elevated numerical noise in the IAO generation + in file locorb.movecs, number 1 to 19 non-zero singular values: 10 @@ -907,41 +902,60 @@ task scf property iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 7.4855751970 4.3168336458 0.00D+00 - 2 2.3398085416 2.0873841008 7.55D-01 - 3 2.1346570467 1.9908868937 3.58D-01 - 4 2.1348158454 1.9903813928 2.36D-02 - 5 2.1348018590 1.9903804763 1.30D-03 - 6 2.1348017645 1.9903804752 8.92D-05 - 7 2.1348017626 1.9903804751 5.81D-06 - 8 2.1348017626 1.9903804751 3.87D-07 - 9 2.1348017626 1.9903804751 2.53D-08 - 10 2.1348017626 1.9903804751 0.00D+00 + 1 6.6031445756 4.4384470629 0.00D+00 + 2 3.0584618366 2.2466979528 7.65D-01 + 3 2.1352648694 1.9905418351 6.92D-01 + 4 2.1347623003 1.9903836321 1.34D-02 + 5 2.1348015924 1.9903804792 3.23D-03 + 6 2.1348017600 1.9903804746 2.04D-04 + 7 2.1348017624 1.9903804750 1.43D-05 + 8 2.1348017624 1.9903804750 9.45D-07 + 9 2.1348017624 1.9903804750 6.17D-08 + 10 2.1348017624 1.9903804750 5.27D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis - IAO-IBO localized orbitals + IBOs (vir) : - 1 0.209314 0.000 1( 0.55) 2( 0.44) - 2 0.251712 0.000 3( 0.64) 4( 0.25) 5( 0.07) 2( 0.03) - 3 0.441767 0.000 9( 0.69) 5( 0.30) - 4 0.571110 0.000 7( 0.57) 1( 0.42) - 5 0.576430 0.000 6( 0.58) 1( 0.41) - 6 0.588168 0.000 8( 0.57) 2( 0.42) - 7 0.612417 0.000 3( 0.61) 5( 0.34) 4( 0.04) - 8 0.678788 0.000 2( 0.50) 3( 0.47) 4( 0.02) - 9 0.845663 0.000 3( 0.59) 4( 0.40) - 10 0.862369 0.000 1( 0.50) 2( 0.50) + orbital e(au) occ atom(weight) ... + 1 0.20931 0.000 1( 0.55) 2( 0.44) + 2 0.25171 0.000 3( 0.64) 4( 0.25) 5( 0.07) 2( 0.03) + 3 0.44177 0.000 9( 0.69) 5( 0.30) + 4 0.57111 0.000 7( 0.57) 1( 0.42) + 5 0.57643 0.000 6( 0.58) 1( 0.41) + 6 0.58817 0.000 8( 0.57) 2( 0.42) + 7 0.61242 0.000 3( 0.61) 5( 0.34) 4( 0.04) + 8 0.67879 0.000 2( 0.50) 3( 0.47) 4( 0.02) + 9 0.84566 0.000 3( 0.59) 4( 0.40) + 10 0.86237 0.000 1( 0.50) 2( 0.50) IBO localization (vir): IBOs will be stored - in file locorb.movecs, number - 20 to 29 + in file locorb.movecs, number 20 to 29 IBO transformation (occ.) written to file ./testjob.lmotrans + IAO-based populations + ---------------------------- + + Atom # Charge + --------- ---------------- + C 1 -0.184 + C 2 -0.209 + C 3 0.641 + O 4 -0.545 + O 5 -0.537 + H 6 0.161 + H 7 0.148 + H 8 0.150 + H 9 0.375 + ---------------------------- + sum 0.000 + + IAOs saved to file iaos.movecs (29 orbitals) + Exiting Localization driver routine ------------- @@ -967,7 +981,7 @@ task scf property 1 a.u. = 2.541766 Debyes - Task times cpu: 0.9s wall: 0.9s + Task times cpu: 1.1s wall: 1.1s NWChem Input Module @@ -989,7 +1003,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 22 14 current total bytes 0 0 - maximum total bytes 139408 22511320 + maximum total bytes 139376 22511288 maximum total K-bytes 140 22512 maximum total M-bytes 1 23 @@ -1047,4 +1061,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 1.0s wall: 1.0s + Total times cpu: 1.2s wall: 1.2s diff --git a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out index 1a483d94de..e188c300c6 100644 --- a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out +++ b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out @@ -1,9 +1,9 @@ - argument 1 = /home/workspace/jochena/nwchem/loc-unr-pr/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw + argument 1 = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw - Northwest Computational Chemistry Package (NWChem) 7.2.1 + Northwest Computational Chemistry Package (NWChem) 7.2.3 -------------------------------------------------------- @@ -36,21 +36,21 @@ Job information --------------- - hostname = ja04 - program = /home/workspace/jochena/nwchem/loc-unr-pr/bin/LINUX64/nwchem - date = Thu Dec 28 11:01:01 2023 + hostname = ja31 + program = /home/workspace/jochena/nwchem/iboloc-improvements/bin/LINUX64/nwchem + date = Thu Jan 16 16:36:41 2025 - compiled = Thu_Dec_28_11:00:19_2023 - source = /home/workspace/jochena/nwchem/loc-unr-pr - nwchem branch = 7.2.1 - nwchem revision = nwchem_on_git-5262-g4cee1d3a03 + compiled = Thu_Jan_16_16:28:10_2025 + source = /home/workspace/jochena/nwchem/iboloc-improvements + nwchem branch = 7.2.3 + nwchem revision = nwchem_on_git-5635-gd15debf189 ga revision = 5.8.0 use scalapack = F - input = /home/workspace/jochena/nwchem/loc-unr-pr/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw + input = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw prefix = testjob. data base = ./testjob.db status = startup - nproc = 3 + nproc = 7 time left = -1s @@ -58,10 +58,10 @@ Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -225,7 +225,7 @@ library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/> + /home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/> @@ -238,7 +238,7 @@ library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/> + /home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/> @@ -445,7 +445,7 @@ Integral file = ./testjob.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 7 Max. records in file = 866317 + Max. records in memory = 4 Max. records in file = 366363 No. of bits per label = 8 No. of bits per value = 64 @@ -457,41 +457,41 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./testjob.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 4619938 + Max. records in memory = 11 Max. recs in file = 1953760 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.46 25457148 - Stack Space remaining (MW): 26.21 26213660 + Heap Space remaining (MW): 25.81 25813518 + Stack Space remaining (MW): 26.21 26213652 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -117.2264534955 -1.82D+02 4.20D-03 7.87D-02 0.4 + d= 0,ls=0.0,diis 1 -117.2264534786 -1.82D+02 4.20D-03 7.87D-02 0.4 4.37D-03 7.80D-02 - d= 0,ls=0.0,diis 2 -117.2587196811 -3.23D-02 7.78D-04 1.26D-03 0.4 + d= 0,ls=0.0,diis 2 -117.2587196631 -3.23D-02 7.78D-04 1.26D-03 0.5 1.07D-03 1.84D-03 - d= 0,ls=0.0,diis 3 -117.2598149260 -1.10D-03 4.64D-04 8.89D-04 0.5 + d= 0,ls=0.0,diis 3 -117.2598149263 -1.10D-03 4.64D-04 8.89D-04 0.5 2.72D-04 3.90D-04 - d= 0,ls=0.0,diis 4 -117.2602063094 -3.91D-04 8.96D-05 3.18D-05 0.6 + d= 0,ls=0.0,diis 4 -117.2602063095 -3.91D-04 8.96D-05 3.18D-05 0.6 2.25D-04 1.42D-04 - d= 0,ls=0.0,diis 5 -117.2602941371 -8.78D-05 1.43D-04 2.90D-05 0.6 + d= 0,ls=0.0,diis 5 -117.2602941371 -8.78D-05 1.43D-04 2.90D-05 0.7 7.98D-05 6.96D-06 Resetting Diis d= 0,ls=0.0,diis 6 -117.2603166651 -2.25D-05 3.71D-05 4.15D-06 0.7 6.09D-05 7.84D-06 - d= 0,ls=0.0,diis 7 -117.2603215407 -4.88D-06 1.28D-05 2.23D-07 0.7 + d= 0,ls=0.0,diis 7 -117.2603215407 -4.88D-06 1.28D-05 2.23D-07 0.8 8.81D-06 1.11D-07 - d= 0,ls=0.0,diis 8 -117.2603216042 -6.36D-08 4.92D-06 1.14D-07 0.8 + d= 0,ls=0.0,diis 8 -117.2603216043 -6.36D-08 4.92D-06 1.14D-07 0.8 6.04D-06 1.72D-07 - Total DFT energy = -117.260321604226 - One electron energy = -284.181892305191 - Coulomb energy = 120.312079336051 - Exchange-Corr. energy = -18.079953400152 + Total DFT energy = -117.260321604256 + One electron energy = -284.181892325079 + Coulomb energy = 120.312079357638 + Exchange-Corr. energy = -18.079953401880 Nuclear repulsion energy = 64.689444765066 - Numeric. integr. density = 23.000000853201 + Numeric. integr. density = 23.000000853283 Total iterative time = 0.5s @@ -512,21 +512,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.019144D+01 Symmetry=a1 - MO Center= -3.2D-14, 1.0D-27, 3.9D-01, r^2= 1.8D-01 + MO Center= -2.4D-15, -5.6D-28, 3.9D-01, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.952067 4 C s 1 0.198740 1 C s 37 0.198740 6 C s 21 0.046701 4 C s Vector 2 Occ=1.000000D+00 E=-1.019007D+01 Symmetry=b1 - MO Center= 2.9D-11, 7.8D-19, -2.0D-01, r^2= 1.5D+00 + MO Center= -8.6D-11, -7.4D-19, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701862 1 C s 37 -0.701862 6 C s 2 0.035620 1 C s 38 -0.035620 6 C s Vector 3 Occ=1.000000D+00 E=-1.018994D+01 Symmetry=a1 - MO Center= -2.9D-11, -1.7D-26, -1.4D-01, r^2= 1.5D+00 + MO Center= 8.6D-11, 8.8D-27, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.673109 1 C s 37 0.673109 6 C s @@ -534,7 +534,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.034080 6 C s Vector 4 Occ=1.000000D+00 E=-7.875894D-01 Symmetry=a1 - MO Center= 5.0D-15, -2.5D-17, 8.8D-02, r^2= 1.5D+00 + MO Center= 1.3D-14, -3.1D-17, 8.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.309509 4 C s 2 0.226557 1 C s @@ -544,7 +544,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.116999 6 C s 35 0.078408 5 H s Vector 5 Occ=1.000000D+00 E=-6.775622D-01 Symmetry=b1 - MO Center= -5.4D-15, -2.6D-16, -1.1D-01, r^2= 2.6D+00 + MO Center= -1.4D-15, 1.7D-16, -1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.291922 1 C s 38 -0.291922 6 C s @@ -554,7 +554,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 -0.110854 8 H s 16 0.097001 2 H s Vector 6 Occ=1.000000D+00 E=-5.546573D-01 Symmetry=a1 - MO Center= 1.1D-15, 7.9D-17, 4.6D-02, r^2= 2.8D+00 + MO Center= -1.3D-14, 2.6D-30, 4.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.244705 4 C s 25 0.225790 4 C s @@ -564,7 +564,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.138568 1 C pz 41 0.138568 6 C pz Vector 7 Occ=1.000000D+00 E=-4.739162D-01 Symmetry=a1 - MO Center= 2.1D-15, 2.1D-17, 1.8D-01, r^2= 2.9D+00 + MO Center= 1.1D-14, -7.8D-17, 1.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.272435 4 C pz 3 0.258895 1 C px @@ -574,7 +574,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.110893 3 H s 55 0.110893 8 H s Vector 8 Occ=1.000000D+00 E=-4.318944D-01 Symmetry=b1 - MO Center= -9.1D-15, -4.1D-18, -4.1D-01, r^2= 2.4D+00 + MO Center= -1.6D-15, -1.9D-32, -4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.304576 1 C pz 41 -0.304576 6 C pz @@ -584,7 +584,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.130192 6 C px 9 0.126798 1 C pz Vector 9 Occ=1.000000D+00 E=-3.826093D-01 Symmetry=b1 - MO Center= 6.4D-15, -1.1D-18, 4.8D-03, r^2= 3.3D+00 + MO Center= -1.3D-14, 2.9D-18, 4.8D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.319026 1 C px 39 0.319026 6 C px @@ -594,7 +594,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.125357 6 C px 5 0.120630 1 C pz Vector 10 Occ=1.000000D+00 E=-3.580975D-01 Symmetry=a1 - MO Center= -1.9D-15, 1.4D-17, 1.3D-01, r^2= 2.8D+00 + MO Center= 3.2D-15, -7.9D-18, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.325098 4 C pz 5 -0.253720 1 C pz @@ -604,7 +604,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 0.167195 7 H s 28 0.095924 4 C pz Vector 11 Occ=1.000000D+00 E=-3.155329D-01 Symmetry=b2 - MO Center= 5.3D-15, -1.5D-16, 5.4D-02, r^2= 1.9D+00 + MO Center= -4.6D-15, 2.7D-16, 5.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.352195 4 C py 4 0.315364 1 C py @@ -612,7 +612,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 44 0.215742 6 C py 27 0.205267 4 C py Vector 12 Occ=1.000000D+00 E=-1.929868D-01 Symmetry=a2 - MO Center= -5.9D-15, 2.9D-16, -1.9D-01, r^2= 2.6D+00 + MO Center= 3.7D-15, -2.3D-16, -1.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.435275 1 C py 40 -0.435275 6 C py @@ -620,7 +620,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.053428 4 C dxy Vector 13 Occ=0.000000D+00 E= 4.890987D-02 Symmetry=b2 - MO Center= 4.0D-16, -4.2D-16, 1.8D-01, r^2= 2.3D+00 + MO Center= 9.3D-16, 1.7D-16, 1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.742887 4 C py 23 0.494038 4 C py @@ -630,7 +630,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.029054 1 C dyz 50 0.029054 6 C dyz Vector 14 Occ=0.000000D+00 E= 1.104751D-01 Symmetry=a1 - MO Center= 5.4D-16, -3.1D-17, 6.1D-01, r^2= 5.6D+00 + MO Center= -9.5D-15, 1.4D-17, 6.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.062176 3 H s 55 1.062176 8 H s @@ -640,7 +640,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.422910 4 C pz 17 0.361915 2 H s Vector 15 Occ=0.000000D+00 E= 1.344455D-01 Symmetry=a1 - MO Center= 3.9D-14, -1.4D-17, -7.2D-01, r^2= 4.8D+00 + MO Center= 3.8D-14, 3.6D-17, -7.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.251323 2 H s 53 1.251323 7 H s @@ -650,7 +650,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.278675 4 C pz 5 0.227735 1 C pz Vector 16 Occ=0.000000D+00 E= 1.506067D-01 Symmetry=b1 - MO Center= -4.1D-14, 1.3D-16, -4.5D-01, r^2= 6.2D+00 + MO Center= -3.2D-14, -5.8D-17, -4.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.774875 1 C s 42 -1.774875 6 C s @@ -660,7 +660,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.195376 6 C px 2 0.138501 1 C s Vector 17 Occ=0.000000D+00 E= 1.954423D-01 Symmetry=b1 - MO Center= 3.8D-16, 2.5D-18, -2.9D-01, r^2= 6.4D+00 + MO Center= 5.1D-15, -1.6D-17, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.319508 3 H s 55 -1.319508 8 H s @@ -670,7 +670,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.238701 1 C pz 41 0.238701 6 C pz Vector 18 Occ=0.000000D+00 E= 1.999659D-01 Symmetry=a1 - MO Center= 1.2D-14, -8.2D-18, 7.5D-01, r^2= 5.3D+00 + MO Center= -6.5D-15, 1.7D-17, 7.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.196924 4 C s 36 -1.558443 5 H s @@ -680,7 +680,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 -0.703306 7 H s 6 -0.649042 1 C s Vector 19 Occ=0.000000D+00 E= 3.087357D-01 Symmetry=a1 - MO Center= 1.6D-15, -3.3D-17, -2.0D-01, r^2= 4.9D+00 + MO Center= 1.1D-15, -7.3D-17, -2.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.443353 4 C s 28 -2.413506 4 C pz @@ -690,7 +690,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 -0.863600 8 H s 17 0.503457 2 H s Vector 20 Occ=0.000000D+00 E= 3.730297D-01 Symmetry=b1 - MO Center= -1.2D-14, -1.5D-17, -1.3D-01, r^2= 4.4D+00 + MO Center= -3.4D-15, 1.2D-16, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.400554 4 C px 6 -1.984631 1 C s @@ -700,7 +700,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 1.070686 7 H s 22 0.359473 4 C px Vector 21 Occ=0.000000D+00 E= 4.993834D-01 Symmetry=b1 - MO Center= 6.5D-16, 3.9D-17, 3.5D-01, r^2= 3.5D+00 + MO Center= 9.3D-16, 2.1D-17, 3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.032454 4 C px 7 -0.495359 1 C px @@ -710,7 +710,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.338940 1 C pz 41 0.338940 6 C pz Vector 22 Occ=0.000000D+00 E= 5.173637D-01 Symmetry=a1 - MO Center= 7.8D-16, 1.7D-15, -2.9D-01, r^2= 2.8D+00 + MO Center= -1.1D-15, 1.4D-15, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.582212 1 C px 43 -0.582212 6 C px @@ -720,7 +720,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.245895 1 C s 42 -0.245895 6 C s Vector 23 Occ=0.000000D+00 E= 5.255651D-01 Symmetry=b2 - MO Center= 1.1D-15, -8.9D-16, -1.4D-01, r^2= 3.1D+00 + MO Center= -2.3D-15, -1.5D-15, -1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.678296 1 C py 40 0.678296 6 C py @@ -730,7 +730,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.034594 6 C dxy 14 0.031037 1 C dyz Vector 24 Occ=0.000000D+00 E= 5.897374D-01 Symmetry=a2 - MO Center= -6.0D-16, -6.1D-17, -2.0D-01, r^2= 3.7D+00 + MO Center= 4.6D-17, -9.9D-16, -2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.872708 1 C py 44 -0.872708 6 C py @@ -739,7 +739,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.049938 6 C dxy Vector 25 Occ=0.000000D+00 E= 6.216112D-01 Symmetry=a1 - MO Center= -3.8D-15, -8.7D-16, 5.9D-01, r^2= 2.4D+00 + MO Center= 6.9D-15, -1.1D-15, 5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.160720 4 C s 21 -0.593664 4 C s @@ -749,7 +749,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.427398 6 C pz 18 -0.301836 3 H s Vector 26 Occ=0.000000D+00 E= 6.440811D-01 Symmetry=a1 - MO Center= 4.7D-14, 9.1D-17, -3.8D-01, r^2= 3.4D+00 + MO Center= -1.4D-14, -8.4D-16, -3.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.879404 4 C s 9 -0.718417 1 C pz @@ -759,7 +759,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.419258 2 H s 52 -0.419258 7 H s Vector 27 Occ=0.000000D+00 E= 6.575335D-01 Symmetry=b1 - MO Center= -3.8D-14, -9.6D-17, -1.9D-01, r^2= 3.6D+00 + MO Center= 1.4D-14, 1.2D-15, -1.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.803179 4 C px 22 -0.674073 4 C px @@ -769,7 +769,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.357264 3 H s 54 0.357264 8 H s Vector 28 Occ=0.000000D+00 E= 6.633980D-01 Symmetry=b2 - MO Center= 5.2D-17, 5.6D-16, 4.1D-01, r^2= 2.6D+00 + MO Center= 2.1D-15, 1.7D-15, 4.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.581315 4 C py 23 -0.996718 4 C py @@ -779,7 +779,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 0.044518 4 C dyz Vector 29 Occ=0.000000D+00 E= 8.464557D-01 Symmetry=a1 - MO Center= -3.1D-14, 2.3D-17, -5.2D-01, r^2= 4.0D+00 + MO Center= -4.5D-14, 1.5D-17, -5.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.301288 4 C pz 9 -1.764844 1 C pz @@ -789,7 +789,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 1.071625 8 H s 7 -1.033651 1 C px Vector 30 Occ=0.000000D+00 E= 8.626675D-01 Symmetry=b1 - MO Center= 1.8D-14, -2.6D-18, -1.4D-01, r^2= 4.9D+00 + MO Center= 7.7D-14, 1.6D-17, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.619782 1 C pz 45 -1.619782 6 C pz @@ -799,7 +799,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.713957 4 C px 5 -0.676726 1 C pz Vector 31 Occ=0.000000D+00 E= 8.833233D-01 Symmetry=a1 - MO Center= -2.2D-15, -6.2D-18, 1.2D+00, r^2= 1.9D+00 + MO Center= -1.4D-14, 6.5D-18, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.486162 4 C pz 36 -2.429060 5 H s @@ -809,7 +809,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.481149 1 C px 43 0.481149 6 C px Vector 32 Occ=0.000000D+00 E= 9.215954D-01 Symmetry=a1 - MO Center= 1.8D-14, -6.1D-17, -1.5D-01, r^2= 5.0D+00 + MO Center= -2.1D-14, -1.3D-17, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.242249 4 C s 19 -1.175595 3 H s @@ -819,7 +819,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.718653 6 C s 17 -0.588252 2 H s Vector 33 Occ=0.000000D+00 E= 9.405175D-01 Symmetry=b1 - MO Center= -2.1D-15, 1.5D-17, -4.0D-01, r^2= 4.1D+00 + MO Center= 9.4D-15, 2.7D-17, -4.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.588414 4 C px 7 1.422824 1 C px @@ -829,7 +829,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 1.014710 6 C s 19 -0.679485 3 H s Vector 34 Occ=0.000000D+00 E= 9.945514D-01 Symmetry=b1 - MO Center= 5.5D-14, -7.7D-17, -1.8D-01, r^2= 3.7D+00 + MO Center= 7.0D-15, -2.2D-17, -1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.130016 1 C s 42 -4.130016 6 C s @@ -839,7 +839,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.677197 7 H s 19 -0.563915 3 H s Vector 35 Occ=0.000000D+00 E= 1.116321D+00 Symmetry=b1 - MO Center= -5.3D-15, -1.0D-17, -2.4D-02, r^2= 3.7D+00 + MO Center= -1.6D-13, -2.0D-16, -2.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.458815 4 C px 9 -2.391694 1 C pz @@ -849,7 +849,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.653128 7 H s 18 0.570703 3 H s Vector 36 Occ=0.000000D+00 E= 1.136036D+00 Symmetry=a1 - MO Center= -7.3D-14, -2.4D-17, 3.7D-01, r^2= 3.1D+00 + MO Center= 1.3D-13, 6.4D-17, 3.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 6.019867 4 C s 6 -3.465096 1 C s @@ -859,7 +859,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.707987 1 C px 43 -0.707987 6 C px Vector 37 Occ=0.000000D+00 E= 1.324032D+00 Symmetry=a1 - MO Center= 4.0D-15, -8.2D-17, 3.3D-02, r^2= 3.3D+00 + MO Center= 8.5D-15, -6.0D-18, 3.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 4.802933 4 C pz 25 -3.657206 4 C s @@ -869,7 +869,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -1.452212 6 C pz 21 0.836613 4 C s Vector 38 Occ=0.000000D+00 E= 1.363767D+00 Symmetry=a2 - MO Center= -3.4D-15, -6.1D-18, 6.6D-02, r^2= 1.6D+00 + MO Center= -2.2D-15, 2.0D-16, 6.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.977038 4 C dxy 11 -0.612249 1 C dxy @@ -878,7 +878,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.125983 6 C py Vector 39 Occ=0.000000D+00 E= 1.464994D+00 Symmetry=b2 - MO Center= -1.1D-15, -3.1D-17, 1.4D-01, r^2= 1.5D+00 + MO Center= 6.2D-15, 5.0D-18, 1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.122325 4 C dyz 11 0.751855 1 C dxy @@ -888,7 +888,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 -0.039799 4 C py Vector 40 Occ=0.000000D+00 E= 1.662901D+00 Symmetry=a2 - MO Center= -3.5D-15, -2.6D-17, -2.0D-01, r^2= 2.1D+00 + MO Center= 1.2D-14, -7.9D-18, -2.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.969638 1 C dyz 50 -0.969638 6 C dyz @@ -898,7 +898,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.026174 4 C dxy Vector 41 Occ=0.000000D+00 E= 1.708594D+00 Symmetry=b2 - MO Center= 7.3D-15, 1.3D-19, -1.3D-01, r^2= 2.1D+00 + MO Center= -1.6D-14, -7.0D-17, -1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.186376 1 C dyz 50 1.186376 6 C dyz @@ -908,7 +908,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.053411 6 C dxy 4 -0.049333 1 C py Vector 42 Occ=0.000000D+00 E= 1.855904D+00 Symmetry=a1 - MO Center= -3.1D-15, -7.5D-18, 7.4D-02, r^2= 2.0D+00 + MO Center= 3.3D-15, 1.6D-17, 7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.528929 4 C s 32 -0.617958 4 C dyy @@ -918,7 +918,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 0.435676 4 C dzz 18 -0.328060 3 H s Vector 43 Occ=0.000000D+00 E= 1.913622D+00 Symmetry=b1 - MO Center= -1.6D-15, 5.6D-19, 7.1D-03, r^2= 1.9D+00 + MO Center= 2.9D-17, 1.4D-18, 7.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.107155 4 C dxz 26 -0.487225 4 C px @@ -928,7 +928,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.273865 1 C s 38 -0.273865 6 C s Vector 44 Occ=0.000000D+00 E= 1.947782D+00 Symmetry=a1 - MO Center= -7.8D-16, 1.9D-17, 1.8D-01, r^2= 2.0D+00 + MO Center= 4.4D-15, -4.9D-18, 1.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.127875 4 C pz 12 0.756990 1 C dxz @@ -938,7 +938,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.312872 1 C s 42 0.312872 6 C s Vector 45 Occ=0.000000D+00 E= 2.101913D+00 Symmetry=b1 - MO Center= 5.5D-15, 9.5D-18, -1.6D-01, r^2= 2.6D+00 + MO Center= 4.4D-15, 2.1D-17, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.367107 1 C s 42 -1.367107 6 C s @@ -948,7 +948,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 0.535185 8 H s 15 0.372899 1 C dzz Vector 46 Occ=0.000000D+00 E= 2.189658D+00 Symmetry=b2 - MO Center= 1.1D-15, 1.3D-16, 5.8D-02, r^2= 1.7D+00 + MO Center= 2.7D-16, -3.6D-18, 5.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.336057 4 C dyz 11 -1.065414 1 C dxy @@ -958,7 +958,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.096204 4 C py 4 0.026693 1 C py Vector 47 Occ=0.000000D+00 E= 2.216936D+00 Symmetry=a1 - MO Center= -2.7D-15, 5.0D-18, -1.4D-01, r^2= 2.2D+00 + MO Center= -5.8D-15, 1.7D-18, -1.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.667641 1 C dxz 48 -0.667641 6 C dxz @@ -968,7 +968,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.444709 4 C dyy 6 0.390761 1 C s Vector 48 Occ=0.000000D+00 E= 2.314741D+00 Symmetry=b1 - MO Center= 2.2D-15, 4.6D-18, -1.9D-01, r^2= 2.5D+00 + MO Center= -3.7D-15, -8.0D-18, -1.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.192320 1 C dxz 48 1.192320 6 C dxz @@ -978,7 +978,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 -0.415523 7 H s 13 0.399540 1 C dyy Vector 49 Occ=0.000000D+00 E= 2.443102D+00 Symmetry=a2 - MO Center= -5.6D-16, 6.7D-17, 1.7D-01, r^2= 1.6D+00 + MO Center= -1.2D-15, -1.5D-16, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.654040 4 C dxy 11 0.862748 1 C dxy @@ -988,7 +988,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.085619 6 C py Vector 50 Occ=0.000000D+00 E= 2.533427D+00 Symmetry=a1 - MO Center= -1.8D-15, 5.8D-18, 9.2D-02, r^2= 2.0D+00 + MO Center= -1.8D-14, -2.6D-17, 9.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.191104 4 C s 6 -1.848199 1 C s @@ -998,7 +998,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 -0.669902 6 C dxx 13 0.523227 1 C dyy Vector 51 Occ=0.000000D+00 E= 2.778110D+00 Symmetry=b1 - MO Center= 4.2D-15, 9.3D-19, 1.4D-01, r^2= 1.8D+00 + MO Center= 1.1D-14, -2.9D-18, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.994653 4 C dxz 26 1.832278 4 C px @@ -1008,7 +1008,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.587356 4 C px 7 0.580886 1 C px Vector 52 Occ=0.000000D+00 E= 2.904610D+00 Symmetry=a1 - MO Center= 1.1D-15, 1.2D-17, 1.5D-01, r^2= 1.7D+00 + MO Center= 2.0D-15, 1.0D-18, 1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.749688 4 C s 12 1.130343 1 C dxz @@ -1018,7 +1018,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.527528 1 C px 43 -0.527528 6 C px Vector 53 Occ=0.000000D+00 E= 4.069168D+00 Symmetry=a1 - MO Center= 1.5D-14, 1.6D-18, 3.3D-02, r^2= 1.7D+00 + MO Center= 2.5D-15, 2.5D-18, 3.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.860006 4 C s 2 1.783752 1 C s @@ -1028,7 +1028,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -1.011424 6 C dyy 10 -1.005816 1 C dxx Vector 54 Occ=0.000000D+00 E= 4.132941D+00 Symmetry=b1 - MO Center= -1.6D-14, 3.2D-18, -2.1D-01, r^2= 2.3D+00 + MO Center= -8.1D-16, -7.3D-17, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.109301 1 C s 38 -2.109301 6 C s @@ -1038,7 +1038,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 1.300055 6 C dyy 51 1.305840 6 C dzz Vector 55 Occ=0.000000D+00 E= 4.378798D+00 Symmetry=a1 - MO Center= 7.8D-18, -6.2D-19, 2.2D-01, r^2= 1.6D+00 + MO Center= 1.4D-15, 2.0D-18, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.305576 4 C s 25 2.249791 4 C s @@ -1052,20 +1052,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.019474D+01 Symmetry=a1 - MO Center= -8.8D-17, -4.6D-30, 4.4D-01, r^2= 3.0D-02 + MO Center= 1.4D-19, 0.0D+00, 4.4D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.992296 4 C s 21 0.049641 4 C s Vector 2 Occ=1.000000D+00 E=-1.018112D+01 Symmetry=b1 - MO Center= 5.0D-10, -3.5D-17, -2.0D-01, r^2= 1.5D+00 + MO Center= 1.3D-16, 2.4D-35, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702106 1 C s 37 -0.702106 6 C s 2 0.033995 1 C s 38 -0.033995 6 C s Vector 3 Occ=1.000000D+00 E=-1.018110D+01 Symmetry=a1 - MO Center= -5.0D-10, -4.4D-27, -2.0D-01, r^2= 1.5D+00 + MO Center= 7.9D-16, -4.5D-26, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701782 1 C s 37 0.701782 6 C s @@ -1073,7 +1073,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.029557 4 C s Vector 4 Occ=1.000000D+00 E=-7.769008D-01 Symmetry=a1 - MO Center= -3.0D-15, -3.4D-17, 1.4D-01, r^2= 1.4D+00 + MO Center= 1.3D-15, 2.7D-18, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.331598 4 C s 25 0.223429 4 C s @@ -1083,7 +1083,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.109586 6 C s 35 0.085654 5 H s Vector 5 Occ=1.000000D+00 E=-6.523638D-01 Symmetry=b1 - MO Center= 1.5D-16, 7.0D-17, -1.0D-01, r^2= 2.6D+00 + MO Center= -1.1D-15, -7.8D-33, -1.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.283500 1 C s 38 -0.283500 6 C s @@ -1093,7 +1093,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 -0.118511 8 H s 16 0.101912 2 H s Vector 6 Occ=1.000000D+00 E=-5.479289D-01 Symmetry=a1 - MO Center= 6.0D-15, 3.5D-31, 7.0D-03, r^2= 2.9D+00 + MO Center= -1.9D-15, -6.1D-18, 7.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.227759 4 C s 25 0.206542 4 C s @@ -1103,7 +1103,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.142813 2 H s 52 -0.142813 7 H s Vector 7 Occ=1.000000D+00 E=-4.691647D-01 Symmetry=a1 - MO Center= -1.8D-14, 7.2D-17, 2.0D-01, r^2= 3.0D+00 + MO Center= -1.2D-14, -2.8D-17, 2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.277367 4 C pz 3 0.256734 1 C px @@ -1113,7 +1113,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.122014 6 C pz 55 0.122187 8 H s Vector 8 Occ=1.000000D+00 E=-4.259626D-01 Symmetry=b1 - MO Center= 2.3D-15, 1.8D-17, -4.2D-01, r^2= 2.4D+00 + MO Center= -1.5D-15, -1.4D-17, -4.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.310586 4 C px 5 0.296500 1 C pz @@ -1123,7 +1123,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.129585 6 C px 9 0.116956 1 C pz Vector 9 Occ=1.000000D+00 E=-3.768311D-01 Symmetry=b1 - MO Center= -7.0D-15, 1.2D-17, 5.9D-03, r^2= 3.3D+00 + MO Center= 1.6D-14, 2.0D-17, 5.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.310358 1 C px 39 0.310358 6 C px @@ -1133,7 +1133,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.120007 6 C pz 7 0.115093 1 C px Vector 10 Occ=1.000000D+00 E=-3.555026D-01 Symmetry=a1 - MO Center= 2.1D-14, -1.7D-17, 9.0D-02, r^2= 2.9D+00 + MO Center= -1.9D-16, -5.4D-32, 9.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.323425 4 C pz 5 -0.251006 1 C pz @@ -1143,7 +1143,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 0.172854 7 H s 18 -0.097878 3 H s Vector 11 Occ=1.000000D+00 E=-2.835423D-01 Symmetry=b2 - MO Center= -2.2D-15, -4.1D-16, 1.8D-01, r^2= 1.6D+00 + MO Center= -7.1D-16, -1.1D-16, 1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.442357 4 C py 27 0.298528 4 C py @@ -1151,7 +1151,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.163551 1 C py 44 0.163551 6 C py Vector 12 Occ=0.000000D+00 E=-6.761653D-02 Symmetry=a2 - MO Center= 2.3D-15, -7.4D-17, -1.9D-01, r^2= 2.7D+00 + MO Center= 6.8D-15, 2.3D-16, -1.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.428097 1 C py 44 -0.428097 6 C py @@ -1159,7 +1159,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.060469 4 C dxy Vector 13 Occ=0.000000D+00 E= 7.656088D-02 Symmetry=b2 - MO Center= -1.8D-16, 4.4D-16, 4.4D-02, r^2= 2.6D+00 + MO Center= -5.9D-15, -1.1D-16, 4.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.697685 4 C py 8 -0.549964 1 C py @@ -1169,7 +1169,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.034002 6 C dxy 14 0.025565 1 C dyz Vector 14 Occ=0.000000D+00 E= 1.140651D-01 Symmetry=a1 - MO Center= -2.7D-15, -4.8D-17, 8.4D-01, r^2= 5.0D+00 + MO Center= -9.1D-16, -2.0D-17, 8.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -1.200264 5 H s 25 1.141660 4 C s @@ -1179,7 +1179,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.470279 4 C pz 24 0.240722 4 C pz Vector 15 Occ=0.000000D+00 E= 1.390082D-01 Symmetry=a1 - MO Center= -3.4D-16, 1.3D-16, -9.1D-01, r^2= 4.6D+00 + MO Center= -2.7D-16, -4.0D-18, -9.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.297363 2 H s 53 1.297363 7 H s @@ -1189,7 +1189,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.229626 4 C pz 5 0.220610 1 C pz Vector 16 Occ=0.000000D+00 E= 1.597482D-01 Symmetry=b1 - MO Center= -7.3D-15, -7.1D-17, -4.3D-01, r^2= 6.3D+00 + MO Center= -1.6D-15, -5.5D-17, -4.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.773036 1 C s 42 -1.773036 6 C s @@ -1199,7 +1199,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.227097 6 C px 2 0.138620 1 C s Vector 17 Occ=0.000000D+00 E= 1.995138D-01 Symmetry=b1 - MO Center= 1.4D-13, -5.2D-18, -3.2D-01, r^2= 6.4D+00 + MO Center= 7.8D-17, -5.1D-17, -3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.311277 3 H s 55 -1.311277 8 H s @@ -1209,7 +1209,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.239504 1 C pz 41 0.239504 6 C pz Vector 18 Occ=0.000000D+00 E= 2.028556D-01 Symmetry=a1 - MO Center= -1.3D-13, -4.3D-16, 7.3D-01, r^2= 5.4D+00 + MO Center= -5.5D-16, 1.6D-16, 7.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.099978 4 C s 36 -1.526444 5 H s @@ -1219,7 +1219,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 -0.696301 7 H s 6 -0.667051 1 C s Vector 19 Occ=0.000000D+00 E= 3.114851D-01 Symmetry=a1 - MO Center= -2.5D-15, -1.4D-16, -2.3D-01, r^2= 4.9D+00 + MO Center= -2.6D-14, -1.5D-17, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.500319 4 C s 28 -2.411788 4 C pz @@ -1229,7 +1229,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 -0.834764 8 H s 17 0.516670 2 H s Vector 20 Occ=0.000000D+00 E= 3.768865D-01 Symmetry=b1 - MO Center= -3.2D-15, -2.9D-31, -1.2D-01, r^2= 4.4D+00 + MO Center= 1.2D-14, 6.8D-17, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.437614 4 C px 6 -2.016033 1 C s @@ -1239,7 +1239,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 1.059208 7 H s 22 0.341559 4 C px Vector 21 Occ=0.000000D+00 E= 5.028433D-01 Symmetry=b1 - MO Center= 1.9D-15, 1.4D-16, 3.3D-01, r^2= 3.6D+00 + MO Center= 1.6D-15, 2.5D-17, 3.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.021134 4 C px 7 -0.505202 1 C px @@ -1249,7 +1249,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.332847 1 C pz 41 0.332847 6 C pz Vector 22 Occ=0.000000D+00 E= 5.202561D-01 Symmetry=a1 - MO Center= -7.1D-16, -1.1D-15, -2.9D-01, r^2= 2.8D+00 + MO Center= 3.2D-15, -8.6D-16, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.555773 1 C px 43 -0.555773 6 C px @@ -1259,7 +1259,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.246382 1 C s 38 0.246382 6 C s Vector 23 Occ=0.000000D+00 E= 5.571645D-01 Symmetry=b2 - MO Center= 1.5D-17, 1.2D-15, 4.1D-02, r^2= 2.7D+00 + MO Center= -3.2D-16, 3.4D-16, 4.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.614597 1 C py 40 0.614597 6 C py @@ -1269,7 +1269,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.042663 6 C dxy 14 0.028284 1 C dyz Vector 24 Occ=0.000000D+00 E= 6.241132D-01 Symmetry=a1 - MO Center= 4.1D-17, 2.9D-16, 6.5D-01, r^2= 2.2D+00 + MO Center= -4.3D-15, 1.2D-16, 6.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.099269 4 C s 35 -0.574098 5 H s @@ -1279,7 +1279,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 0.375126 6 C s 5 -0.304644 1 C pz Vector 25 Occ=0.000000D+00 E= 6.352573D-01 Symmetry=a2 - MO Center= 8.4D-15, -1.9D-15, -2.0D-01, r^2= 3.6D+00 + MO Center= -4.3D-15, -3.5D-16, -2.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.851980 1 C py 44 -0.851980 6 C py @@ -1288,7 +1288,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.050706 6 C dxy Vector 26 Occ=0.000000D+00 E= 6.548109D-01 Symmetry=a1 - MO Center= 1.9D-16, 1.3D-16, -4.2D-01, r^2= 3.5D+00 + MO Center= -3.9D-15, 1.5D-15, -4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.052954 4 C s 9 -0.661538 1 C pz @@ -1298,7 +1298,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.419259 2 H s 52 -0.419259 7 H s Vector 27 Occ=0.000000D+00 E= 6.662205D-01 Symmetry=b2 - MO Center= -8.3D-15, 1.7D-17, 2.4D-01, r^2= 3.0D+00 + MO Center= 4.5D-15, -1.4D-15, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.506410 4 C py 23 -0.881895 4 C py @@ -1308,7 +1308,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 0.027194 4 C dyz Vector 28 Occ=0.000000D+00 E= 6.717053D-01 Symmetry=b1 - MO Center= 6.7D-18, 1.7D-15, -1.7D-01, r^2= 3.6D+00 + MO Center= 1.4D-14, 3.3D-16, -1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.837672 4 C px 22 -0.700328 4 C px @@ -1318,7 +1318,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.348244 3 H s 54 0.348244 8 H s Vector 29 Occ=0.000000D+00 E= 8.520725D-01 Symmetry=a1 - MO Center= 1.0D-15, -1.6D-17, -4.2D-01, r^2= 4.0D+00 + MO Center= -9.6D-14, 7.6D-18, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.457751 4 C pz 9 -1.758125 1 C pz @@ -1328,7 +1328,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -1.077018 1 C px 43 1.077018 6 C px Vector 30 Occ=0.000000D+00 E= 8.688124D-01 Symmetry=b1 - MO Center= 1.3D-15, -5.8D-18, -1.6D-01, r^2= 4.8D+00 + MO Center= 9.7D-14, -9.3D-19, -1.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.597590 1 C pz 45 -1.597590 6 C pz @@ -1338,7 +1338,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.687320 1 C pz 26 -0.684001 4 C px Vector 31 Occ=0.000000D+00 E= 8.814865D-01 Symmetry=a1 - MO Center= -2.6D-16, 5.4D-17, 1.2D+00, r^2= 2.1D+00 + MO Center= 4.3D-15, -7.1D-17, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -2.366623 5 H s 28 2.321887 4 C pz @@ -1348,7 +1348,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.391498 1 C px 43 0.391498 6 C px Vector 32 Occ=0.000000D+00 E= 9.300733D-01 Symmetry=a1 - MO Center= 1.1D-13, -1.5D-17, -1.7D-01, r^2= 4.9D+00 + MO Center= 6.1D-14, 2.6D-16, -1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.450458 4 C s 19 -1.125088 3 H s @@ -1358,7 +1358,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.691022 6 C s 17 -0.606399 2 H s Vector 33 Occ=0.000000D+00 E= 9.475574D-01 Symmetry=b1 - MO Center= -1.3D-13, -3.0D-18, -3.9D-01, r^2= 4.1D+00 + MO Center= -7.7D-14, -2.5D-18, -3.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.582639 4 C px 7 1.434236 1 C px @@ -1368,7 +1368,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 1.047775 6 C s 19 -0.696168 3 H s Vector 34 Occ=0.000000D+00 E= 1.012077D+00 Symmetry=b1 - MO Center= 1.3D-13, 5.1D-17, -1.7D-01, r^2= 3.7D+00 + MO Center= 5.8D-14, -1.8D-16, -1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.147133 1 C s 42 -4.147133 6 C s @@ -1378,7 +1378,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.655361 7 H s 19 -0.582730 3 H s Vector 35 Occ=0.000000D+00 E= 1.121951D+00 Symmetry=b1 - MO Center= 3.4D-13, -2.1D-17, -3.3D-02, r^2= 3.7D+00 + MO Center= 2.6D-13, -1.5D-17, -3.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.426464 4 C px 9 -2.401597 1 C pz @@ -1388,7 +1388,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.668465 7 H s 18 0.566084 3 H s Vector 36 Occ=0.000000D+00 E= 1.142663D+00 Symmetry=a1 - MO Center= -4.8D-13, 3.2D-17, 3.5D-01, r^2= 3.2D+00 + MO Center= -3.1D-13, 8.7D-17, 3.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 5.900483 4 C s 6 -3.482659 1 C s @@ -1398,7 +1398,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.666599 1 C px 43 -0.666599 6 C px Vector 37 Occ=0.000000D+00 E= 1.325929D+00 Symmetry=a1 - MO Center= 1.8D-14, 3.0D-18, 3.0D-02, r^2= 3.3D+00 + MO Center= 2.3D-14, 1.1D-17, 3.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 4.804745 4 C pz 25 -3.700914 4 C s @@ -1408,7 +1408,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -1.452669 6 C pz 21 0.853267 4 C s Vector 38 Occ=0.000000D+00 E= 1.385096D+00 Symmetry=a2 - MO Center= 2.7D-17, -3.7D-18, 7.9D-02, r^2= 1.5D+00 + MO Center= -5.9D-17, 2.5D-17, 7.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.015955 4 C dxy 11 -0.593627 1 C dxy @@ -1417,7 +1417,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.135300 6 C py Vector 39 Occ=0.000000D+00 E= 1.478302D+00 Symmetry=b2 - MO Center= -6.6D-18, -5.4D-19, 1.7D-01, r^2= 1.4D+00 + MO Center= 4.1D-16, 6.7D-18, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.186783 4 C dyz 11 0.716035 1 C dxy @@ -1427,7 +1427,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 -0.051846 4 C py Vector 40 Occ=0.000000D+00 E= 1.707307D+00 Symmetry=a2 - MO Center= 7.1D-15, 2.5D-17, -2.0D-01, r^2= 2.1D+00 + MO Center= -9.9D-15, 8.2D-19, -2.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.972016 1 C dyz 50 -0.972016 6 C dyz @@ -1436,7 +1436,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 0.032172 1 C py 40 -0.032172 6 C py Vector 41 Occ=0.000000D+00 E= 1.748061D+00 Symmetry=b2 - MO Center= -6.7D-15, -2.1D-18, -1.4D-01, r^2= 2.1D+00 + MO Center= 8.7D-15, 1.1D-18, -1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.194517 1 C dyz 50 1.194517 6 C dyz @@ -1446,7 +1446,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 -0.048399 6 C py Vector 42 Occ=0.000000D+00 E= 1.878364D+00 Symmetry=a1 - MO Center= -5.4D-16, -2.2D-17, 1.4D-01, r^2= 1.9D+00 + MO Center= -7.4D-15, 9.7D-18, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.584048 4 C s 32 -0.652518 4 C dyy @@ -1456,7 +1456,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.455578 4 C s 35 -0.428338 5 H s Vector 43 Occ=0.000000D+00 E= 1.918223D+00 Symmetry=b1 - MO Center= 3.6D-15, 9.0D-18, 2.7D-03, r^2= 1.9D+00 + MO Center= -5.9D-15, -2.6D-18, 2.7D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.116981 4 C dxz 26 -0.531814 4 C px @@ -1466,7 +1466,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.270794 1 C px 39 -0.270794 6 C px Vector 44 Occ=0.000000D+00 E= 1.954984D+00 Symmetry=a1 - MO Center= -2.9D-15, 2.7D-18, 1.5D-01, r^2= 1.9D+00 + MO Center= 8.1D-15, 1.4D-17, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.205644 4 C pz 25 -0.818059 4 C s @@ -1476,7 +1476,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.374202 1 C s 42 0.374202 6 C s Vector 45 Occ=0.000000D+00 E= 2.140517D+00 Symmetry=b1 - MO Center= 5.0D-16, 3.1D-17, -1.4D-01, r^2= 2.6D+00 + MO Center= 1.0D-14, -3.3D-17, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.269775 1 C s 42 -1.269775 6 C s @@ -1486,7 +1486,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 0.557648 8 H s 15 0.329000 1 C dzz Vector 46 Occ=0.000000D+00 E= 2.208672D+00 Symmetry=b2 - MO Center= 3.8D-16, -1.2D-16, 3.6D-02, r^2= 1.8D+00 + MO Center= -1.8D-16, 7.5D-17, 3.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.288523 4 C dyz 11 -1.091455 1 C dxy @@ -1496,7 +1496,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.100501 4 C py 4 0.025523 1 C py Vector 47 Occ=0.000000D+00 E= 2.221835D+00 Symmetry=a1 - MO Center= 2.2D-15, -1.7D-18, -1.6D-01, r^2= 2.2D+00 + MO Center= 1.7D-15, -1.3D-18, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.663944 1 C dxz 48 -0.663944 6 C dxz @@ -1506,7 +1506,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.414591 4 C dyy 6 0.389316 1 C s Vector 48 Occ=0.000000D+00 E= 2.332996D+00 Symmetry=b1 - MO Center= -9.4D-17, 7.6D-17, -2.0D-01, r^2= 2.4D+00 + MO Center= -4.6D-15, -3.1D-18, -2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.123845 1 C dxz 48 1.123845 6 C dxz @@ -1516,7 +1516,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -0.457673 6 C dyy 16 0.433024 2 H s Vector 49 Occ=0.000000D+00 E= 2.459175D+00 Symmetry=a2 - MO Center= -1.2D-15, -3.2D-17, 1.5D-01, r^2= 1.6D+00 + MO Center= 6.5D-16, 2.1D-17, 1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.629339 4 C dxy 11 0.878132 1 C dxy @@ -1526,7 +1526,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.086018 6 C py Vector 50 Occ=0.000000D+00 E= 2.544212D+00 Symmetry=a1 - MO Center= -8.1D-16, -3.0D-17, 7.4D-02, r^2= 2.0D+00 + MO Center= -1.8D-14, -1.6D-17, 7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.129233 4 C s 6 -1.842098 1 C s @@ -1536,7 +1536,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 -0.679052 6 C dxx 13 0.546774 1 C dyy Vector 51 Occ=0.000000D+00 E= 2.781456D+00 Symmetry=b1 - MO Center= -4.7D-15, -4.8D-19, 1.4D-01, r^2= 1.8D+00 + MO Center= 1.7D-14, 8.9D-20, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.986705 4 C dxz 26 1.837413 4 C px @@ -1546,7 +1546,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.591318 4 C px 7 0.585709 1 C px Vector 52 Occ=0.000000D+00 E= 2.907000D+00 Symmetry=a1 - MO Center= -2.4D-16, 1.2D-17, 1.4D-01, r^2= 1.8D+00 + MO Center= -8.3D-16, 5.5D-18, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.747237 4 C s 12 1.134931 1 C dxz @@ -1556,7 +1556,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.527041 1 C px 43 -0.527041 6 C px Vector 53 Occ=0.000000D+00 E= 4.080901D+00 Symmetry=a1 - MO Center= 9.1D-16, -1.7D-18, 6.6D-02, r^2= 1.6D+00 + MO Center= -1.1D-16, 2.0D-18, 6.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.964956 4 C s 2 1.726785 1 C s @@ -1566,7 +1566,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 -0.976638 1 C dyy 49 -0.976638 6 C dyy Vector 54 Occ=0.000000D+00 E= 4.156034D+00 Symmetry=b1 - MO Center= -3.6D-14, -8.2D-19, -2.1D-01, r^2= 2.3D+00 + MO Center= -5.2D-14, -1.4D-17, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.112558 1 C s 38 -2.112558 6 C s @@ -1576,7 +1576,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 1.301436 6 C dyy 51 1.305459 6 C dzz Vector 55 Occ=0.000000D+00 E= 4.383931D+00 Symmetry=a1 - MO Center= 3.9D-14, 1.2D-18, 1.9D-01, r^2= 1.7D+00 + MO Center= 5.2D-14, 2.2D-18, 1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.212183 4 C s 25 2.210254 4 C s @@ -1642,19 +1642,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -12.000000 -11.000000 23.000000 - 1 1 0 0 0.000000 -0.000000 0.000000 -0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.029417 0.297778 -0.268360 -0.000000 2 2 0 0 -13.057064 -65.484941 -58.407650 110.835527 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 0.000000 -0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 -0.000000 2 0 2 0 -16.001954 -9.089789 -6.912165 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -12.950424 -20.189863 -19.682288 26.921727 - Parallel integral file used 9 records with 0 large values + Parallel integral file used 14 records with 0 large values @@ -1732,42 +1732,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 6.2221048180 3.9203211597 0.00D+00 - 2 2.5158058741 1.8009209511 7.85D-01 - 3 2.0298484265 1.6763692530 3.01D-01 - 4 2.0299137638 1.6758126183 3.28D-02 - 5 2.0299156297 1.6758142466 7.96D-04 - 6 2.0299156265 1.6758142475 8.28D-06 - 7 2.0299156263 1.6758142474 6.32D-08 - 8 2.0299156263 1.6758142474 0.00D+00 + 1 6.2221048125 3.9203211801 0.00D+00 + 2 2.4899784549 1.7943101662 7.85D-01 + 3 2.0298351737 1.6762039493 2.79D-01 + 4 2.0299148086 1.6758132210 3.10D-02 + 5 2.0299156371 1.6758142560 4.25D-04 + 6 2.0299156266 1.6758142475 5.52D-06 + 7 2.0299156263 1.6758142474 3.67D-08 + 8 2.0299156263 1.6758142474 3.73D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis - IAO-IBO localized orbitals + IBOs (occ) : - 1 -10.167032 1.000 1( 1.00) - 2 -10.167032 1.000 6( 1.00) - 3 -10.166338 1.000 4( 1.00) - 4 -0.604638 1.000 1( 0.51) 4( 0.49) - 5 -0.604638 1.000 6( 0.51) 4( 0.49) - 6 -0.508921 1.000 6( 0.54) 8( 0.46) - 7 -0.508921 1.000 1( 0.54) 3( 0.46) - 8 -0.506698 1.000 1( 0.54) 2( 0.46) - 9 -0.506698 1.000 6( 0.54) 7( 0.46) - 10 -0.496862 1.000 4( 0.52) 5( 0.48) - 11 -0.254260 1.000 6( 0.78) 4( 0.20) 1( 0.01) - 12 -0.254260 1.000 1( 0.78) 4( 0.20) 6( 0.01) + orbital e(au) occ atom(weight) ... + 1 -10.16703 1.000 1( 1.00) + 2 -10.16703 1.000 6( 1.00) + 3 -10.16634 1.000 4( 1.00) + 4 -0.60464 1.000 1( 0.51) 4( 0.49) + 5 -0.60464 1.000 6( 0.51) 4( 0.49) + 6 -0.50892 1.000 6( 0.54) 8( 0.46) + 7 -0.50892 1.000 1( 0.54) 3( 0.46) + 8 -0.50670 1.000 6( 0.54) 7( 0.46) + 9 -0.50670 1.000 1( 0.54) 2( 0.46) + 10 -0.49686 1.000 4( 0.52) 5( 0.48) + 11 -0.25426 1.000 6( 0.78) 4( 0.20) 1( 0.01) + 12 -0.25426 1.000 1( 0.78) 4( 0.20) 6( 0.01) IBO localization (occ): IBOs will be stored - in file locorb.movecs, number - 1 to 12 - - - IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 - Significant deviations from zero may indicate - elevated numerical noise in the IAO generation + in file locorb.movecs, number 1 to 12 non-zero singular values: 8 @@ -1776,33 +1771,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 4.7031131004 3.3016795118 0.00D+00 - 2 2.3150314351 2.0735786161 6.78D-01 - 3 2.2982830800 2.0448341721 1.35D-01 - 4 2.2982608689 2.0448239504 5.31D-03 - 5 2.2982608435 2.0448237682 8.38D-05 - 6 2.2982608435 2.0448237682 5.35D-06 - 7 2.2982608435 2.0448237681 1.44D-08 - 8 2.2982608435 2.0448237680 3.73D-09 + 1 4.5623249262 3.6088503924 0.00D+00 + 2 2.3358533455 2.1450893210 7.39D-01 + 3 2.2983017791 2.0451686619 2.31D-01 + 4 2.2982608442 2.0448246155 1.33D-02 + 5 2.2982608423 2.0448237688 9.89D-05 + 6 2.2982608423 2.0448237679 9.12D-07 + 7 2.2982608423 2.0448237679 2.96D-08 + 8 2.2982608423 2.0448237679 0.00D+00 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis - IAO-IBO localized orbitals + IBOs (vir) : - 1 0.106693 0.000 4( 0.59) 1( 0.20) 6( 0.20) - 2 0.440568 0.000 7( 0.53) 6( 0.46) - 3 0.440568 0.000 2( 0.53) 1( 0.46) - 4 0.441301 0.000 8( 0.54) 6( 0.46) - 5 0.441301 0.000 3( 0.54) 1( 0.46) - 6 0.451580 0.000 5( 0.52) 4( 0.48) - 7 0.553018 0.000 4( 0.51) 1( 0.49) - 8 0.553018 0.000 4( 0.51) 6( 0.49) + orbital e(au) occ atom(weight) ... + 1 0.10669 0.000 4( 0.59) 1( 0.20) 6( 0.20) + 2 0.44057 0.000 2( 0.53) 1( 0.46) + 3 0.44057 0.000 7( 0.53) 6( 0.46) + 4 0.44130 0.000 3( 0.54) 1( 0.46) + 5 0.44130 0.000 8( 0.54) 6( 0.46) + 6 0.45158 0.000 5( 0.52) 4( 0.48) + 7 0.55302 0.000 4( 0.51) 6( 0.49) + 8 0.55302 0.000 4( 0.51) 1( 0.49) IBO localization (vir): IBOs will be stored - in file locorb.movecs, number - 13 to 20 + in file locorb.movecs, number 13 to 20 IBO transformation (occ.) written to file ./testjob.lmotrans_A @@ -1821,41 +1816,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 6.4228858707 4.0514866125 0.00D+00 - 2 2.4932638396 1.9087989589 7.85D-01 - 3 2.3650454255 1.7690811136 3.00D-01 - 4 2.3650454255 1.7685447145 1.97D-02 - 5 2.3650454255 1.7685448937 4.84D-04 - 6 2.3650454255 1.7685448944 4.65D-06 - 7 2.3650454255 1.7685448944 3.73D-08 - 8 2.3650454255 1.7685448944 3.73D-09 + 1 6.4228858636 4.0514866117 0.00D+00 + 2 2.4932638425 1.8953601714 7.85D-01 + 3 2.3650454245 1.7689631580 2.78D-01 + 4 2.3650454245 1.7685446197 2.86D-02 + 5 2.3650454245 1.7685448939 3.29D-04 + 6 2.3650454245 1.7685448943 4.01D-06 + 7 2.3650454245 1.7685448943 1.83D-08 + 8 2.3650454245 1.7685448943 3.73D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis - IAO-IBO localized orbitals + IBOs (occ) : - 1 -10.169001 1.000 4( 1.00) - 2 -10.159296 1.000 6( 1.00) - 3 -10.159296 1.000 1( 1.00) - 4 -0.597440 1.000 4( 0.51) 1( 0.49) - 5 -0.597440 1.000 4( 0.51) 6( 0.49) - 6 -0.500868 1.000 4( 0.52) 5( 0.47) - 7 -0.495381 1.000 1( 0.52) 3( 0.48) - 8 -0.495381 1.000 6( 0.52) 8( 0.48) - 9 -0.493757 1.000 1( 0.52) 2( 0.48) - 10 -0.493757 1.000 6( 0.52) 7( 0.48) - 11 -0.283542 1.000 4( 0.58) 6( 0.21) 1( 0.21) + orbital e(au) occ atom(weight) ... + 1 -10.16900 1.000 4( 1.00) + 2 -10.15930 1.000 6( 1.00) + 3 -10.15930 1.000 1( 1.00) + 4 -0.59744 1.000 4( 0.51) 6( 0.49) + 5 -0.59744 1.000 4( 0.51) 1( 0.49) + 6 -0.50087 1.000 4( 0.52) 5( 0.47) + 7 -0.49538 1.000 1( 0.52) 3( 0.48) + 8 -0.49538 1.000 6( 0.52) 8( 0.48) + 9 -0.49376 1.000 1( 0.52) 2( 0.48) + 10 -0.49376 1.000 6( 0.52) 7( 0.48) + 11 -0.28354 1.000 4( 0.58) 6( 0.21) 1( 0.21) IBO localization (occ): IBOs will be stored - in file locorb.movecs, number - 1 to 11 - - - IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 - Significant deviations from zero may indicate - elevated numerical noise in the IAO generation + in file locorb.movecs, number 1 to 11 non-zero singular values: 9 @@ -1864,40 +1854,58 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 6.1106104110 4.2529669264 0.00D+00 - 2 3.1146608386 2.2563977151 7.53D-01 - 3 2.0217711710 1.9109971975 6.32D-01 - 4 2.0200416670 1.9103211873 2.09D-02 - 5 2.0200397583 1.9103199895 8.22D-04 - 6 2.0200397661 1.9103199885 4.26D-05 - 7 2.0200397661 1.9103199885 2.90D-06 - 8 2.0200397661 1.9103199885 2.06D-07 - 9 2.0200397661 1.9103199885 1.44D-08 - 10 2.0200397661 1.9103199885 0.00D+00 + 1 4.9850951463 4.0099516543 0.00D+00 + 2 2.7728103458 2.2264906928 7.04D-01 + 3 2.0222557451 1.9133971372 3.75D-01 + 4 2.0200452296 1.9103203789 5.04D-02 + 5 2.0200397869 1.9103199860 2.70D-03 + 6 2.0200397663 1.9103199884 1.83D-04 + 7 2.0200397661 1.9103199884 1.22D-05 + 8 2.0200397661 1.9103199884 8.05D-07 + 9 2.0200397661 1.9103199884 5.31D-08 + 10 2.0200397661 1.9103199884 3.73D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis - IAO-IBO localized orbitals + IBOs (vir) : - 1 0.059594 0.000 1( 0.77) 4( 0.21) 6( 0.01) - 2 0.059594 0.000 6( 0.77) 4( 0.21) 1( 0.01) - 3 0.446191 0.000 5( 0.52) 4( 0.47) - 4 0.452446 0.000 7( 0.52) 6( 0.48) - 5 0.452446 0.000 2( 0.52) 1( 0.48) - 6 0.453454 0.000 3( 0.52) 1( 0.48) - 7 0.453454 0.000 8( 0.52) 6( 0.48) - 8 0.560559 0.000 1( 0.51) 4( 0.49) - 9 0.560559 0.000 6( 0.51) 4( 0.49) + orbital e(au) occ atom(weight) ... + 1 0.05959 0.000 6( 0.77) 4( 0.21) 1( 0.01) + 2 0.05959 0.000 1( 0.77) 4( 0.21) 6( 0.01) + 3 0.44619 0.000 5( 0.52) 4( 0.47) + 4 0.45245 0.000 2( 0.52) 1( 0.48) + 5 0.45245 0.000 7( 0.52) 6( 0.48) + 6 0.45345 0.000 8( 0.52) 6( 0.48) + 7 0.45345 0.000 3( 0.52) 1( 0.48) + 8 0.56056 0.000 1( 0.51) 4( 0.49) + 9 0.56056 0.000 6( 0.51) 4( 0.49) IBO localization (vir): IBOs will be stored - in file locorb.movecs, number - 12 to 20 + in file locorb.movecs, number 12 to 20 IBO transformation (occ.) written to file ./testjob.lmotrans_B + IAO-based populations + ---------------------------- + + Atom # Charge + --------- ---------------- + C 1 -0.121 + H 2 0.054 + H 3 0.057 + C 4 -0.031 + H 5 0.050 + C 6 -0.121 + H 7 0.054 + H 8 0.057 + ---------------------------- + sum 0.000 + + IAOs saved to file iaos.movecs (20 orbitals) + Exiting Localization driver routine ------------- @@ -1907,19 +1915,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Center of charge (in au) is the expansion point X = -0.0000000 Y = 0.0000000 Z = -0.0000000 - Dipole moment 0.0294172911 A.U. + Dipole moment 0.0294172915 A.U. DMX 0.0000000000 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ 0.0294172911 DMZEFC 0.0000000000 + DMZ 0.0294172915 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.0294172911 A.U. + Total dipole 0.0294172915 A.U. - Dipole moment 0.0747718610 Debye(s) + Dipole moment 0.0747718621 Debye(s) DMX 0.0000000000 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ 0.0747718610 DMZEFC 0.0000000000 + DMZ 0.0747718621 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.0747718610 DEBYE(S) + Total dipole 0.0747718621 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -1943,11 +1951,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 57 + maximum number of blocks 25 57 current total bytes 0 0 - maximum total bytes 6057992 22514728 - maximum total K-bytes 6058 22515 - maximum total M-bytes 7 23 + maximum total bytes 3207056 22514744 + maximum total K-bytes 3208 22515 + maximum total M-bytes 4 23 CITATION @@ -2003,4 +2011,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 1.0s wall: 1.0s + Total times cpu: 0.9s wall: 0.9s diff --git a/src/property/hnd_vec_write.F b/src/property/hnd_vec_write.F index fe045af76f..472dd4cc45 100644 --- a/src/property/hnd_vec_write.F +++ b/src/property/hnd_vec_write.F @@ -64,6 +64,15 @@ c name continue ! let's hope the file name is OK ... end if +c ... jochen: nwchem gives an error if the number of MOs in subroutine +c argument nmo, and more importantly the column dimensions of GA vectors +c is smaller than what's in the movecs file from the SCF. The following +c small code block is intended to fix this + + if (nmo.lt.nmo_molec(1) .or. nmo.lt.nmo_molec(2)) then + nmo_molec(:) = nmo + end if + c write (luout,*) 'writing localized MOs to file ',trim(movecs) if (.not. movecs_write(rtdb, basis, filename, diff --git a/src/property/ibo_localization.F b/src/property/ibo_localization.F index 269a51fd8d..492c08866b 100644 --- a/src/property/ibo_localization.F +++ b/src/property/ibo_localization.F @@ -1,6 +1,8 @@ - subroutine ibo_localization(rtdb, geom, ltyp, basis, g_movecs, - & nocc, nvir, nmo, nbf, natoms, eval, occ, c, pop, list) + subroutine ibo_localization(rtdb, geom, ltyp, basis, + & g_smat, g_movecs, + & nocc, nvir, nmo, nbf, natoms, eval, occ, c, pop, cpop, list, + & have_iao, g_iao, have_mbs, minbas) c ================================================================= c IAO construction and generation of occupied or virtual IBOs. @@ -43,18 +45,19 @@ c subroutine arguments: integer rtdb, geom, basis character*(3) ltyp - integer g_movecs + integer g_smat, g_movecs, g_iao integer nocc, nvir, nmo, nbf, natoms double precision eval(nbf), occ(nbf), c(nbf,2) - double precision pop(natoms) + double precision pop(natoms), cpop(natoms) integer list(natoms) + logical have_iao, have_mbs + integer minbas c local GA handles: integer g_s2, g_s12, g_p12, g_p21 - integer g_ctilde, g_iao, g_mo + integer g_ctilde, g_mo integer g_temp, g_tmp1, g_tmp2, g_cib, g_u, g_vt - integer g_smat c local variables: @@ -74,8 +77,7 @@ c local variables: integer & mnbf, iao_mxprim, iao_mxang, iao_mxcont, - & iao_mxnbf_cn, iao_mxnbf_ce, iao_nshells, - & minbas + & iao_mxnbf_cn, iao_mxnbf_ce, iao_nshells double precision minval, swap integer l_val, k_val @@ -86,53 +88,69 @@ c local variables: integer ga_create_atom_blocked external ga_create_atom_blocked - character*(16) pname + character*(16) pname, st1, st2 c ================================================================= pname = 'ibo_localization' - dbg = 0 - master = ga_nodeid().eq.0 + dbg = 0 ! set >0 for code development + master = ga_nodeid().eq.0 ! running on master node? debug = (dbg>0) .and. master ! .true. during development if (ltyp.ne.'occ' .and. ltyp.ne.'vir') call errquit & (pname//': loc. type unknown', 0, BASIS_ERR) if(debug) then - if (ltyp.eq.'occ') write (luout,*) - & 'entering occupied IBO localization' - if (ltyp.eq.'vir') write (luout,*) - & 'entering virtual IBO localization' - end if + write(luout,*) 'entering IBO localization '//ltyp + if (have_iao) then + write(luout,*) 'IAOs already available. skipping...' + else + write(luout,*) 'IAOs need to be generated.' + end if + if (have_mbs) then + write(luout,*) 'minbas already available. skipping...' + else + write(luout,*) 'minbas needs to be generated.' + end if + end if ! debug if (.not. geom_num_core(rtdb, geom, 'ddscf', ncore)) ncore = 0 if (debug) write (luout,*) 'ncore = ',ncore +c copy the occupied CMOs to g_mo. Maybe needed later + if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:g_mo', + & nbf, 0, g_mo)) call errquit(pname//': g_mo',0, GA_ERR) + + call ga_copy_patch('n', + & g_movecs, 1, nbf, 1, nocc, + & g_mo, 1, nbf, 1, nocc) + + if (debug) write (luout,*) 'movecs(occ) -> mo' -c ------------------------------ -c construct IAOs in the AO basis -c ------------------------------ +c ------------------------------------------ +c create or query the minimal basis (minbas) +c ------------------------------------------ c Note: c Basis 1 is the AO basis used in the SCF calculation -c Basis 2 is the minimal auxiliary basis +c Basis 2 is minbas -c AO Overlap Matrix S1 -> g_smat: +c minbas overlap S2 -> g_s2 basis needs to defined in +c the input as "iao basis" - g_smat = ga_create_atom_blocked(geom, basis, 'loc:smat') - call ga_zero(g_smat) - call int_1e_ga(basis, basis, g_smat, 'overlap', .false.) + if (.not.have_mbs) then + if (.not. bas_create(minbas, 'iao basis')) + & call errquit(pname//': cannot create iao bas', 86, BASIS_ERR) + have_mbs = .true. + if (debug) write(luout,*) 'minbas created: ',minbas + else + if (debug) write(luout,*) 'minbas used is: ',minbas + end if -c auxiliary basis overlap S2 -> g_s2 basis needs to defined in -c the input as "iao basis". we will now create the basis here and -c then calculate the overlap and the mixed ao-iao basis overlap -c S12 - - if (.not. bas_create(minbas, 'iao basis')) - & call errquit(pname//': cannot create iao bas', 86, BASIS_ERR) +c load information about minbas if (.not. bas_rtdb_load(rtdb, geom, minbas, 'iao basis')) & call errquit(pname//': iao basis not present', 86, BASIS_ERR) @@ -168,6 +186,12 @@ c here and exit with an error if nbf < mnbf if (nbf.lt.mnbf) call errquit & (pname//': nbf < mnbf. cannot handle!', 66, UNKNOWN_ERR) +c -------------------------------------------------------- +c construct IAOs in the AO basis if we don't have them yet +c -------------------------------------------------------- + + if (have_iao) goto 1000 + c create overlap for minbas, and the mixed basis-minbas c overlap S12. c Then we calculate the projectors P12 and P21 @@ -242,25 +266,14 @@ c P21 is no longer needed if (.not. ga_destroy(g_p21)) & call errquit(pname//': ga_destroy failed g_p21',61, GA_ERR) -c construct IAOS from occ. MOs: - -c copy the relevant CMOs to g_mo - - if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:g_mo', - & nbf, 0, g_mo)) call errquit(pname//': g_mo',0, GA_ERR) - - call ga_copy_patch('n', - & g_movecs, 1, nbf, 1, nocc, - & g_mo, 1, nbf, 1, nocc) - - if (debug) write (luout,*) 'movecs(occ) -> mo' +c construct IAOS from occ. MOs stored in g_mo: c create C-tilde from Appendix C of Knizia's IBO paper. g_temp c holds P12 * P21; we won't need it after the next matrix c multiplication if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:ctilde', - & nbf, 0, g_ctilde)) call errquit('loc_driver: sc',0, GA_ERR) + & nbf, 0, g_ctilde)) call errquit(pname//': sc',0, GA_ERR) call ga_dgemm('n', 'n', nbf, nocc, nbf, & 1.0d0, g_temp, g_mo, 0.0d0, g_ctilde) @@ -391,6 +404,11 @@ c g_p12 no longer needed if (.not. ga_destroy(g_p12)) & call errquit(pname//': ga_destroy failed g_p12',61, GA_ERR) + have_iao = .true. + +c we jump here in case IAOs were already created + 1000 continue + c --------------------------------------------------------------- c IAOs are now in array g_iao. Next, generate occupied or virtual c IBOs, depending on the input settings (ltyp) @@ -404,10 +422,6 @@ c ----------------------- c note: g_mo already holds the occupied MOs - if (debug) then - write(luout,*) 'movecs(occ) -> mo' - end if - c few more sanity check, just in case if (nocc.gt.mnbf) call errquit & (pname//': nocc > mnbf', 66, UNKNOWN_ERR) @@ -446,6 +460,8 @@ c save a copy of the starting MOs for later c perform localization of the MOs in IAO basis: + if (debug) write(luout,*) 'calling loc. with parameters ', + & minbas, nocc, nbf, mnbf, natoms call localizeIBO(minbas, c, g_cib, nocc, nbf, mnbf, & natoms) @@ -493,9 +509,11 @@ c via C(iao,T) S C(MO), store in g_tmp2 (and keep the array) call ga_dgemm('n', 'n', nbf, nvir, nbf, & 1.0d0, g_smat, g_mo, 0.0d0, g_tmp1) + if(debug) write (luout,*) 'smat*mo -> tmp1' call ga_dgemm('t', 'n', mnbf, nvir, nbf, & 1.0d0, g_iao, g_tmp1, 0.0d0, g_tmp2) + if(debug) write (luout,*) 'iao*tmp1 -> tmp2' if (.not. ga_destroy(g_tmp1)) & call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR) @@ -591,6 +609,8 @@ c dellocate memory used for SVD c perform localization of the MOs in IAO basis: + if (debug) write(luout,*) 'calling loc. with parameters ', + & minbas, nsing, nbf, mnbf, natoms call localizeIBO(minbas, c, g_cib, nsing, nbf, mnbf, & natoms) @@ -602,6 +622,10 @@ c calculate the localization transform. The starting MOs were c saved in g_tmp2 in the IAO basis c CMOs(iao,T) * LMOs(iao) = localization transform -> g_tmp1 + noff = 0 ! initialize so some compilers stay happy + n1 = 0 + n2 = 0 + if (ltyp.eq.'occ') then if (.not. ga_create(MT_DBL, nocc, nocc, 'loc:tmp1', @@ -628,6 +652,8 @@ c CMOs(iao,T) * LMOs(iao) = localization transform -> g_tmp1 call ga_dgemm('t', 'n', nvir, nsing, mnbf, & 1.0d0, g_tmp2, g_cib, 0.0d0, g_tmp1) + else + call errquit(pname//': ltyp wrong',0, GA_ERR) end if ! ltyp if(noff+n1 > nbf) call errquit (pname// @@ -726,11 +752,13 @@ c copy the IBOs into the relevant part of movecs c Analyze localization of each MO: per LMO, a list of atomic c populations is printed in decreasing magnitude, with the -c polulations in parentheses. This code is equivalent to the on +c populations in parentheses. This code is equivalent to the one c found in the Pipek-Mezey localization routine if (master) then - write(luout,'(/1x,a/)') 'IAO-IBO localized orbitals' + write(luout,'(/1x,a/)') 'IBOs ('//ltyp//') :' + write(luout,*) + & 'orbital e(au) occ atom(weight) ...' do s = 1, n2 call ga_get(g_cib, 1, mnbf, s, s, c(1,1), 1) nlist = 0 @@ -742,6 +770,12 @@ c found in the Pipek-Mezey localization routine do u = bflo, bfhi qas = qas + c(u,1)*c(u,1) end do + +c save cumulative IAO populations for later use: + if(ltyp.eq.'occ') then + cpop(a) = cpop(a) + qas + end if + if (abs(qas) .gt. 0.01d0) then nlist = nlist + 1 list(nlist) = a @@ -762,31 +796,24 @@ c found in the Pipek-Mezey localization routine end do write(luout,9002) s, eval(s+noff), & occ(s+noff),(list(a), pop(a), a=1,nlist) - 9002 format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')')) - end do + 9002 format(i8, 1x, f13.5,1x, f5.3,1x,100(2x,i5,'(',f5.2,')')) + end do ! loop s write(luout,*) call util_flush(luout) - end if + + end if ! master if (.not. ga_destroy(g_cib)) & call errquit(pname//': ga_destroy failed g_cib',0, GA_ERR) -c deallocate remaining arrays that are no longer needed + call ga_brdcst(MT_DBL,cpop,natoms,0) - if (.not. ga_destroy(g_iao)) call errquit( - & pname//': error destroying g_iao',0, GA_ERR) +c deallocate remaining arrays that are no longer needed, +c write a summary about the IBOs stored on file, and return if (.not. ga_destroy(g_mo)) call errquit( & pname//': error destroying g_mo',0, GA_ERR) -c smat not needed anymore - if (.not. ga_destroy(g_smat)) call errquit( - & pname//': error destroying g_smat',0, GA_ERR) - -c destroy minimal basis (iao basis) - if (.not.bas_destroy(minbas)) - & call errquit(pname//'iao bas_destroy failed',0,BASIS_ERR) - if (ltyp.eq.'occ') then n1 = 1 n2 = nocc @@ -795,11 +822,17 @@ c destroy minimal basis (iao basis) n2 = nocc + nsing end if - if (master) write(luout, - & '(/1x,a,a,a/1x,a/1x,i10,2x,a,1x,i10/)') - & 'IBO localization (',ltyp,'): IBOs will be stored', - & 'in file locorb.movecs, number ',n1, 'to', n2 + write(st1,'(i0)') n1 + write(st2,'(i0)') n2 + if (master) write(luout, + & '(/1x,a,a,a/1x,a,1x,a,1x,a,1x,a/)') + & 'IBO localization (',ltyp,'): IBOs will be stored', + & 'in file locorb.movecs, number', + & trim(st1), 'to', trim(st2) + + call ga_sync() + return end @@ -946,8 +979,8 @@ c ----------------------------------------------------------------- end if - call ga_sync() - call ga_brdcst(1,values,nsing*8,0) +c call ga_sync() + call ga_brdcst(MT_DBL,values,nsing*8,0) call ga_sync() end diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F index 8860c38dfe..b8b11ef6d5 100644 --- a/src/property/localization_driver.F +++ b/src/property/localization_driver.F @@ -46,12 +46,12 @@ c subroutine arguments: c local GA handles: integer g_uc(4), g_smat, g_sc, g_t integer g_movecs(2), g_cmo(2), g_temp, g_tmp1, g_tmp2 - integer g_sc0 + integer g_sc0, g_iao(2) c MA variables: integer l_c, k_c, l_sc, k_sc, l_eval, k_eval, l_occ, k_occ integer l_dip(3), k_dip(3) - integer l_pop, k_pop, l_list, k_list + integer l_pop, k_pop, l_cpop, k_cpop, l_list, k_list integer l_iloc, k_iloc c other local variables: @@ -87,7 +87,10 @@ c other local variables: external file_write_ga logical debug, master - logical oprint + logical oprint, have_iao(2), have_mbs + data have_iao(1), have_iao(2)/.false.,.false./ + integer minbas + data have_mbs/.false./ integer ga_create_atom_blocked external ga_create_atom_blocked @@ -98,6 +101,9 @@ c other local variables: character*(19) pname character*(3) ltyp + character*(16) tag + double precision atxyz(3), q_nuc, q_mol + c ================================================================== pname = 'localization_driver' @@ -591,12 +597,23 @@ c allocate memory if (.not. ma_push_get(mt_dbl, natoms, 'pop', l_pop, k_pop)) & call errquit(pname//': loc:pop', 0, MA_ERR) + if (.not. ma_push_get(mt_dbl, natoms*nspin,'cpop', + & l_cpop,k_cpop)) + & call errquit(pname//': loc:cpop', 0, MA_ERR) + if (.not. ma_push_get(mt_int, natoms, 'list', l_list, & k_list)) call errquit(pname//': loc:list', 0, MA_ERR) if (.not. ga_create(MT_DBL, nbf, nmo, 'loc:sc0', & nbf, 0, g_sc0)) call errquit(pname//' ibo: sc0',0, GA_ERR) +c initialize cumulative IAO populations with zeros + do i=1,natoms*nspin + dbl_mb(k_cpop+i-1)=0.0d0 + enddo + +c begin loop over spins + do ispin = 1,nspin if (nspin.eq.1) then @@ -626,49 +643,63 @@ c the localization transformation later for this spin call ga_dgemm('n', 'n', nbf, nmo, nbf, $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc0) - if (loc_opt.eq.0) then +c note: upon first run of the IBO loc., we need to create the +c set of IAOs and the minimal basis (minbas). In a subsequent +c run, this is not required again. the corresponsing variable +c have_iao(ispin) is initialized as .false. in the declarations +c block of this routine. The GA g_iao(ispin) is allocated in +c routine ibo_localization and deallocated here. Likewise, +c minbas is created in ibo_localization but needs to be +c destroyed here. + + have_mbs = .false. + +c localize occupied MOs: + + if (loc_opt.eq.0 .or. loc_opt.eq.2) then ltyp = 'occ' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_smat, & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, & dbl_mb(k_eval+(ispin-1)*nbf), & dbl_mb(k_occ+(ispin-1)*nbf), & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) + & dbl_mb(k_pop), + & dbl_mb(k_cpop+(ispin-1)*natoms), + & int_mb(k_list), + & have_iao(ispin), g_iao(ispin), have_mbs, minbas) - else if (loc_opt.eq.1) then + if (debug) write (luout,*) + & pname//': back from ibo_localization (occ)' + + end if + +c localize virtual MOs: + + if(loc_opt.eq.1 .or. loc_opt.eq.2) then ltyp = 'vir' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_smat, & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, & dbl_mb(k_eval+(ispin-1)*nbf), & dbl_mb(k_occ+(ispin-1)*nbf), & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) + & dbl_mb(k_pop), + & dbl_mb(k_cpop+(ispin-1)*natoms), + & int_mb(k_list), + & have_iao(ispin), g_iao(ispin), have_mbs, minbas) - else if(loc_opt.eq.2) then - ltyp = 'occ' - call ibo_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) + if (debug) write (luout,*) + & pname//': back from ibo_localization (vir)' - ltyp = 'vir' - call ibo_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) + end if - else - call errquit(pname//': loc_opt out of range',loc_opt, - & UNKNOWN_ERR) - - end if ! loc_opt - - if (debug) write (luout,*) - & pname//': back from ibo_localization' +c destroy minimal basis (iao basis), it was created in +c routine ibo_localization + if (.not.bas_destroy(minbas)) + & call errquit(pname//'iao bas_destroy failed',0,BASIS_ERR) c write transformation for this spin to scratch file c (occ-occ transformation only) @@ -704,12 +735,97 @@ c (occ-occ transformation only) end if ! save lmotrans for occ MOs - end do ! ispin + end do ! ispin + +c Print IAO population-based atomic charges: + + if (.not. rtdb_get(rtdb, 'charge', mt_dbl, 1, q_mol)) + & q_mol = 0.0d0 + + if(master .and. loc_opt.ne.1) then + write(luout,'(/10x,a)') " IAO-based populations " + write(luout, '(10x,a)') "----------------------------" + + write(luout,'(/10x,a)') "Atom # Charge" + write(luout, '(10x,a)') "--------- ----------------" + + do i=1,natoms +c fetch nuclear charge for this atom + if (.not.geom_cent_get(geom, i, tag, atxyz, q_nuc)) + & call errquit ( + & pname//': cannot get atom info iao chg',1, + & UNKNOWN_ERR) - if (.not. ga_destroy(g_smat)) call errquit( - & pname//' ibo: error destroying g_smat',1, GA_ERR) - if (.not. ga_destroy(g_sc0)) call errquit( - & pname//' ibo: error destroying g_sc0',1, GA_ERR) +c IAO atomic charges: + rtmp = -dbl_mb(k_cpop+i-1) + if (nspin.eq.1) rtmp = rtmp * 2.0d0 + rtmp = rtmp + q_nuc + if (nspin.eq.2) rtmp = rtmp - dbl_mb(k_cpop+i-1+natoms) + write(luout, '(t11,a,t14,i6,t23,f10.3)') trim(tag),i, rtmp + dbl_mb(k_pop+i-1) = rtmp + end do ! i=1,natoms + write(luout, '(10x,a)') "----------------------------" + +c Now the IAO populations are in k_pop MA array. +c Check if total charge = population; print warning if not. +c Use q_nuc to store the total charge temporarily + + q_nuc = 0.0d0 + do i=1,natoms + q_nuc = q_nuc + dbl_mb(k_pop+i-1) + end do + write(luout, '(t11, a3, t23, f10.3/)') 'sum', q_nuc + + if (dabs(q_mol - q_nuc).gt.1e-8) then + write(luout,'(/1x,a,1x,a/)') + & "WARNING: sum of IAO-population based atomic", + & "charges not equal to total mol. charge in RTDB" + write(luout,*) "mol charge:", q_mol + write(luout,*) "sum of atomic charges", q_nuc + end if + end if ! master + +c save IAOs to an 'movecs' file in case we want to +c visualize them + + alo(:) = 0 + ahi(:) = 0 + do ispin = 1,nspin + call ga_inquire (g_iao(ispin), info, alo(ispin), ahi(ispin)) + if (debug) write(luout,*) + & 'g_iao dims:', alo(ispin), ahi(ispin) + end do + + if (nspin.eq.2 .and. ahi(1).ne.ahi(2)) then + if (master) then + write(luout,'(1x,a/1x,a/1x,a)') + & 'Warning: The IAO sets for the two spins do not have', + & 'the same column dimension. Unable to save iaos.movecs.', + & 'You probably want to check what went wrong !' + end if + else + + call hnd_vec_write(rtdb,geom,basis,nbf,nclosed,nopen, + & nvirt,scftyp,g_iao,dbl_mb(k_occ), + & dbl_mb(k_eval),ahi(1), 'iaos.movecs') + + write(tag,'(i0)') ahi(1) + if (master) write(luout,'(1x,a,a,a)') + & 'IAOs saved to file iaos.movecs (',trim(tag),' orbitals)' + + end if + +c clean up arrays. g_iao(ispin) was allocated in routine +c ibo_localization + + do ispin = 1,nspin + if (.not. ga_destroy(g_iao(ispin))) call errquit( + & pname//': error destroying g_iao',ispin, GA_ERR) + end do ! ispin + if (.not. ga_destroy(g_smat)) call errquit( + & pname//' ibo: error destroying g_smat',1, GA_ERR) + if (.not. ga_destroy(g_sc0)) call errquit( + & pname//' ibo: error destroying g_sc0',1, GA_ERR) end if ! loctype