diff --git a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out index 1d47e78e6b..de6886d712 100644 --- a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out +++ b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out @@ -1,5 +1,4 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw - NWChem w/ OpenMP: maximum threads = 1 + argument 1 = /data/edo/nwchem/nwchem-symrot/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw @@ -58,7 +57,7 @@ task dft property - Northwest Computational Chemistry Package (NWChem) 7.0.1 + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- @@ -91,21 +90,21 @@ task dft property Job information --------------- - hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Sat Oct 22 17:57:49 2022 + hostname = durian + program = /data/edo/nwchem/nwchem-symrot/bin/LINUX64/nwchem + date = Mon Aug 21 13:09:52 2023 - compiled = Sat_Oct_22_17:54:05_2022 - source = /Users/edo/nwchem/nwchem - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-4191-g39d87d64de + compiled = Wed_Aug_16_15:41:23_2023 + source = /data/edo/nwchem/nwchem-symrot + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-664-g1840480707 ga revision = 5.8.0 use scalapack = T - input = /Users/edo/nwchem/nwchem/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw + input = /data/edo/nwchem/nwchem-symrot/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw prefix = ch3f_trans_cam_nmr. data base = ./ch3f_trans_cam_nmr.db status = startup - nproc = 3 + nproc = 2 time left = -1s @@ -113,10 +112,10 @@ task dft property Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 26214394 doubles = 200.0 Mbytes + stack = 26214399 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -423,39 +422,39 @@ task dft property LUMO = 0.112239 WARNING: movecs_in_org=atomic not equal to movecs_in=./ch3f_trans_cam_nmr.movecs - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 Grid_pts file = ./ch3f_trans_cam_nmr.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 337750284 + Max. records in memory = 35 Max. recs in file = 601830 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 54 + Heap Space remaining (MW): 25.78 25783634 Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -139.6531680978 -1.77D+02 1.43D-02 5.15D-01 0.4 - d= 0,ls=0.0,diis 2 -139.6666943315 -1.35D-02 7.27D-03 3.99D-01 0.6 - d= 0,ls=0.0,diis 3 -139.6973921440 -3.07D-02 1.42D-03 2.70D-02 0.9 - d= 0,ls=0.0,diis 4 -139.6990027108 -1.61D-03 3.72D-04 7.74D-04 1.1 - d= 0,ls=0.0,diis 5 -139.6990819583 -7.92D-05 7.21D-05 2.51D-05 1.3 + d= 0,ls=0.0,diis 1 -139.6531685439 -1.77D+02 1.43D-02 5.15D-01 1.1 + d= 0,ls=0.0,diis 2 -139.6666947897 -1.35D-02 7.27D-03 3.99D-01 1.5 + d= 0,ls=0.0,diis 3 -139.6973921509 -3.07D-02 1.42D-03 2.70D-02 1.9 + d= 0,ls=0.0,diis 4 -139.6990027165 -1.61D-03 3.72D-04 7.74D-04 2.3 + d= 0,ls=0.0,diis 5 -139.6990819633 -7.92D-05 7.21D-05 2.51D-05 2.7 Resetting Diis - d= 0,ls=0.0,diis 6 -139.6990844043 -2.45D-06 1.32D-05 1.15D-07 1.6 - d= 0,ls=0.0,diis 7 -139.6990844271 -2.28D-08 1.34D-06 4.44D-10 1.8 + d= 0,ls=0.0,diis 6 -139.6990844093 -2.45D-06 1.32D-05 1.15D-07 3.2 + d= 0,ls=0.0,diis 7 -139.6990844321 -2.28D-08 1.34D-06 4.43D-10 3.6 - Total DFT energy = -139.699084427076 - One electron energy = -266.574472995816 - Coulomb energy = 106.437400128924 - Exchange-Corr. energy = -16.979414155089 + Total DFT energy = -139.699084432126 + One electron energy = -266.574472973245 + Coulomb energy = 106.437400102950 + Exchange-Corr. energy = -16.979414156737 Nuclear repulsion energy = 37.417402594906 - Numeric. integr. density = 18.000000049088 + Numeric. integr. density = 18.000000078972 - Total iterative time = 1.7s + Total iterative time = 3.1s @@ -502,7 +501,7 @@ task dft property 24 0.222053 2 F px 16 0.179110 2 F px 3 0.175158 1 C px 11 0.175950 1 C px 28 0.143486 3 H s 27 0.128199 3 H s - 31 -0.071837 4 H s 34 -0.071824 5 H s + 31 -0.071830 4 H s 34 -0.071830 5 H s Vector 6 Occ=2.000000D+00 E=-5.580498D-01 MO Center= 8.8D-01, 3.0D+00, 5.4D+00, r^2= 1.4D+00 @@ -511,8 +510,8 @@ task dft property 8 0.276251 1 C py 21 0.255101 2 F py 25 0.222068 2 F py 17 0.179117 2 F py 4 0.175172 1 C py 12 0.175926 1 C py - 31 0.124318 4 H s 34 -0.124325 5 H s - 30 0.111094 4 H s 33 -0.111100 5 H s + 31 0.124321 4 H s 34 -0.124321 5 H s + 30 0.111097 4 H s 33 -0.111097 5 H s Vector 7 Occ=2.000000D+00 E=-5.478233D-01 MO Center= 1.0D+00, 3.0D+00, 5.9D+00, r^2= 1.3D+00 @@ -531,18 +530,18 @@ task dft property 24 0.390742 2 F px 20 0.370194 2 F px 16 0.267819 2 F px 28 -0.221693 3 H s 7 -0.187926 1 C px 3 -0.125322 1 C px - 27 -0.121756 3 H s 31 0.110880 4 H s - 34 0.110812 5 H s 29 -0.101773 3 H s + 27 -0.121756 3 H s 31 0.110845 4 H s + 34 0.110847 5 H s 29 -0.101773 3 H s Vector 9 Occ=2.000000D+00 E=-4.096568D-01 MO Center= 8.8D-01, 3.0D+00, 5.8D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.390737 2 F py 21 0.370189 2 F py - 17 0.267816 2 F py 31 -0.191974 4 H s - 34 0.192014 5 H s 8 -0.187936 1 C py - 4 -0.125344 1 C py 30 -0.105438 4 H s - 33 0.105460 5 H s 32 -0.088129 4 H s + 17 0.267816 2 F py 31 -0.191995 4 H s + 34 0.191994 5 H s 8 -0.187936 1 C py + 4 -0.125344 1 C py 30 -0.105449 4 H s + 33 0.105449 5 H s 32 -0.088138 4 H s Vector 10 Occ=0.000000D+00 E= 8.910683D-02 MO Center= 1.0D+00, 3.0D+00, 4.5D+00, r^2= 4.8D+00 @@ -559,7 +558,7 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.045475 3 H s 11 -1.093398 1 C px - 32 -1.023625 4 H s 35 -1.023619 5 H s + 32 -1.023622 4 H s 35 -1.023622 5 H s 7 -0.222174 1 C px 3 -0.169710 1 C px 24 0.099908 2 F px 27 0.027406 3 H s 16 0.026293 2 F px 20 0.025841 2 F px @@ -568,7 +567,7 @@ task dft property MO Center= 2.5D-01, 3.0D+00, 4.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.772386 4 H s 35 -1.772389 5 H s + 32 1.772388 4 H s 35 -1.772387 5 H s 12 -1.093389 1 C py 8 -0.222145 1 C py 4 -0.169701 1 C py 25 0.099892 2 F py 17 0.026288 2 F py 21 0.025836 2 F py @@ -598,7 +597,7 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.632102 1 C px 28 -1.319568 3 H s - 31 0.659365 4 H s 34 0.659367 5 H s + 31 0.659366 4 H s 34 0.659366 5 H s 24 -0.287424 2 F px 29 0.146612 3 H s 20 -0.096619 2 F px 27 -0.083114 3 H s 16 -0.082576 2 F px 32 -0.072780 4 H s @@ -668,9 +667,9 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.336470 2 F py 21 -0.785192 2 F py - 12 -0.736100 1 C py 31 0.289714 4 H s - 34 -0.289672 5 H s 17 -0.260422 2 F py - 32 0.117597 4 H s 35 -0.117579 5 H s + 12 -0.736100 1 C py 31 0.289693 4 H s + 34 -0.289693 5 H s 17 -0.260422 2 F py + 32 0.117588 4 H s 35 -0.117588 5 H s 8 -0.064254 1 C py Vector 23 Occ=0.000000D+00 E= 1.123726D+00 @@ -679,9 +678,9 @@ task dft property ----- ------------ --------------- ----- ------------ --------------- 24 1.336523 2 F px 20 -0.785195 2 F px 11 -0.736343 1 C px 28 0.334466 3 H s - 16 -0.260420 2 F px 31 -0.167457 4 H s - 34 -0.167531 5 H s 29 0.135688 3 H s - 32 -0.067987 4 H s 35 -0.068017 5 H s + 16 -0.260420 2 F px 31 -0.167494 4 H s + 34 -0.167494 5 H s 29 0.135688 3 H s + 32 -0.068002 4 H s 35 -0.068002 5 H s Vector 24 Occ=0.000000D+00 E= 1.768589D+00 MO Center= 1.0D+00, 3.0D+00, 6.0D+00, r^2= 1.3D+00 @@ -708,10 +707,10 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.761591 3 H s 27 -1.157671 3 H s - 29 -0.964085 3 H s 31 -0.881569 4 H s + 29 -0.964085 3 H s 31 -0.881570 4 H s 34 -0.881570 5 H s 7 -0.699941 1 C px - 30 0.579206 4 H s 33 0.579207 5 H s - 3 0.497458 1 C px 32 0.482013 4 H s + 30 0.579207 4 H s 33 0.579207 5 H s + 3 0.497458 1 C px 32 0.482014 4 H s Vector 27 Occ=0.000000D+00 E= 2.266080D+00 MO Center= 4.8D-01, 3.0D+00, 4.6D+00, r^2= 1.8D+00 @@ -738,7 +737,7 @@ task dft property Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.596594 1 C py 4 -1.258481 1 C py - 12 -1.093935 1 C py 30 -0.533662 4 H s + 12 -1.093935 1 C py 30 -0.533661 4 H s 33 0.533661 5 H s 31 0.417816 4 H s 34 -0.417816 5 H s 32 0.361254 4 H s 35 -0.361254 5 H s 25 0.044771 2 F py @@ -750,7 +749,7 @@ task dft property 7 1.596421 1 C px 3 -1.258423 1 C px 11 -1.093933 1 C px 27 -0.616197 3 H s 28 0.482529 3 H s 29 0.416795 3 H s - 30 0.308348 4 H s 33 0.308349 5 H s + 30 0.308349 4 H s 33 0.308349 5 H s 31 -0.241540 4 H s 34 -0.241540 5 H s Vector 31 Occ=0.000000D+00 E= 6.170269D+00 @@ -759,9 +758,9 @@ task dft property ----- ------------ --------------- ----- ------------ --------------- 21 1.412929 2 F py 17 -1.250932 2 F py 25 -0.630430 2 F py 12 0.275283 1 C py - 31 -0.078115 4 H s 34 0.078089 5 H s - 8 -0.070527 1 C py 32 -0.064125 4 H s - 35 0.064103 5 H s 4 0.050188 1 C py + 31 -0.078102 4 H s 34 0.078102 5 H s + 8 -0.070527 1 C py 32 -0.064114 4 H s + 35 0.064114 5 H s 4 0.050188 1 C py Vector 32 Occ=0.000000D+00 E= 6.170279D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.6D-01 @@ -771,7 +770,7 @@ task dft property 24 -0.630451 2 F px 11 0.275347 1 C px 28 -0.090149 3 H s 29 -0.074009 3 H s 7 -0.070529 1 C px 3 0.050188 1 C px - 31 0.045156 4 H s 34 0.045202 5 H s + 31 0.045179 4 H s 34 0.045179 5 H s Vector 33 Occ=0.000000D+00 E= 6.184786D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.7D-01 @@ -822,7 +821,7 @@ task dft property 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 1 1 0 0 -0.000104 -17.007586 -17.007586 34.015068 - 1 0 1 0 -0.000000 -51.022602 -51.022602 102.045203 + 1 0 1 0 0.000000 -51.022602 -51.022602 102.045203 1 0 0 1 -0.877410 -96.244978 -96.244978 191.612546 2 2 0 0 -8.793836 -39.366879 -39.366879 69.939923 @@ -830,7 +829,7 @@ task dft property 2 1 0 1 -1.658938 -181.877073 -181.877073 362.095208 2 0 2 0 -8.794159 -296.481929 -296.481929 584.169699 2 0 1 1 -4.974195 -545.629909 -545.629909 1086.285624 - 2 0 0 2 -28.059533 -1052.409029 -1052.409029 2076.758525 + 2 0 0 2 -28.059534 -1052.409029 -1052.409029 2076.758525 ----------------------------------------- @@ -838,6 +837,8 @@ task dft property ----------------------------------------- int_init: cando_txs set to always be F + fock_xcd3d: ctype 2 + fock_xc: ctype 4 NWChem CPHF Module ------------------ @@ -853,7 +854,8 @@ task dft property max iterations = 50 max subspace = 30 - SCF residual: 1.0895179956740881E-005 + fock_xc: ctype 1 + SCF residual: 1.0892218050936118E-005 Iterative solution of linear equations @@ -862,16 +864,21 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 6.8 + Start time 8.7 iter nsub residual time ---- ------ -------- --------- - 1 3 1.75D+00 7.6 - 2 6 1.37D-01 8.4 - 3 9 1.21D-02 9.1 - 4 12 8.45D-04 9.9 - 5 15 9.11D-05 10.7 + fock_xcd3d: ctype 2 + 1 3 1.75D+00 10.1 + fock_xcd3d: ctype 2 + 2 6 1.37D-01 11.6 + fock_xcd3d: ctype 2 + 3 9 1.21D-02 13.0 + fock_xcd3d: ctype 2 + 4 12 8.45D-04 14.4 + fock_xcd3d: ctype 2 + 5 15 9.11D-05 15.8 Wrote CPHF data to ./ch3f_trans_cam_nmr.shieldcphf @@ -880,8 +887,8 @@ Iterative solution of linear equations Atom: 1 C Diamagnetic 243.3144 -0.0000 0.0002 - -0.0000 243.3172 -0.0000 - 0.0002 -0.0000 257.0833 + -0.0000 243.3172 0.0000 + 0.0002 0.0000 257.0833 Paramagnetic -153.7288 -0.0009 -0.0160 @@ -908,8 +915,8 @@ Iterative solution of linear equations Atom: 2 F Diamagnetic - 464.5114 -0.0000 0.0011 - -0.0000 464.5118 -0.0000 + 464.5114 0.0000 0.0011 + 0.0000 464.5118 -0.0000 0.0011 -0.0000 494.1448 Paramagnetic @@ -927,7 +934,7 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 493.8463 493.8268 415.0189 + 493.8464 493.8268 415.0189 1 0.8913 -0.4535 0.0003 2 0.4535 0.8913 -0.0001 @@ -937,9 +944,9 @@ Iterative solution of linear equations Atom: 3 H Diamagnetic - 35.6095 0.0000 -5.9841 - 0.0000 23.1593 -0.0000 - -5.9841 -0.0000 28.7129 + 35.6095 -0.0000 -5.9841 + -0.0000 23.1593 0.0000 + -5.9841 0.0000 28.7129 Paramagnetic -6.8812 -0.0002 3.1756 @@ -1023,7 +1030,7 @@ Iterative solution of linear equations - Task times cpu: 10.8s wall: 10.8s + Task times cpu: 15.9s wall: 15.9s NWChem Input Module @@ -1057,19 +1064,19 @@ Iterative solution of linear equations h 6-311G 3 3 3s + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -1190,63 +1197,63 @@ Iterative solution of linear equations ch3f_trans_cam_nmr - Time after variat. SCF: 10.9 - Time prior to 1st pass: 10.9 + Time after variat. SCF: 16.1 + Time prior to 1st pass: 16.1 Grid_pts file = ./ch3f_trans_cam_nmr.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 337750284 + Max. records in memory = 35 Max. recs in file = 601830 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 54 + Heap Space remaining (MW): 25.78 25783250 Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -139.6990844272 -1.77D+02 3.72D-07 5.94D-11 11.2 - d= 0,ls=0.0,diis 2 -139.6990844272 -8.73D-12 6.97D-08 4.41D-11 11.4 + d= 0,ls=0.0,diis 1 -139.6990844325 -1.77D+02 3.72D-07 5.93D-11 16.8 + d= 0,ls=0.0,diis 2 -139.6990844325 -8.84D-12 6.97D-08 4.41D-11 17.2 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 30 + Heap Space remaining (MW): 25.78 25782890 Stack Space remaining (MW): 26.21 26214036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -139.7043987181 -5.31D-03 2.24D-03 2.14D-03 11.7 - d= 0,ls=0.0,diis 2 -139.7050233898 -6.25D-04 4.16D-04 1.02D-03 11.9 - d= 0,ls=0.0,diis 3 -139.7050864636 -6.31D-05 2.60D-04 2.29D-04 12.2 - d= 0,ls=0.0,diis 4 -139.7051054756 -1.90D-05 4.57D-05 2.16D-06 12.4 - d= 0,ls=0.0,diis 5 -139.7051057785 -3.03D-07 1.24D-05 6.93D-07 12.7 - d= 0,ls=0.0,diis 6 -139.7051058623 -8.39D-08 2.60D-06 6.20D-09 12.9 + d= 0,ls=0.0,diis 1 -139.7043983715 -5.31D-03 2.24D-03 2.14D-03 17.6 + d= 0,ls=0.0,diis 2 -139.7050229551 -6.25D-04 4.15D-04 1.02D-03 18.1 + d= 0,ls=0.0,diis 3 -139.7050860202 -6.31D-05 2.60D-04 2.29D-04 18.5 + d= 0,ls=0.0,diis 4 -139.7051050292 -1.90D-05 4.57D-05 2.16D-06 18.9 + d= 0,ls=0.0,diis 5 -139.7051053320 -3.03D-07 1.24D-05 6.93D-07 19.4 + d= 0,ls=0.0,diis 6 -139.7051054159 -8.38D-08 2.60D-06 6.20D-09 19.8 - Total DFT energy = -139.705105862342 - One electron energy = -266.783434600716 - Coulomb energy = 106.546567170288 - Exchange-Corr. energy = -16.986381996021 + Total DFT energy = -139.705105415851 + One electron energy = -266.783418717338 + Coulomb energy = 106.546559072707 + Exchange-Corr. energy = -16.986381490746 Nuclear repulsion energy = 37.417402594906 - COSMO energy = 0.100740969201 + COSMO energy = 0.100733124620 - Numeric. integr. density = 18.000000046267 + Numeric. integr. density = 18.000000077502 - Total iterative time = 2.1s + Total iterative time = 3.7s COSMO solvation results ----------------------- - gas phase energy = -139.699084427203 - sol phase energy = -139.705105862342 - (electrostatic) solvation energy = 0.006021435140 ( 3.78 kcal/mol) + gas phase energy = -139.699084432482 + sol phase energy = -139.705105415851 + (electrostatic) solvation energy = 0.006020983369 ( 3.78 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 1 Occ=2.000000D+00 E=-2.472005D+01 + Vector 1 Occ=2.000000D+00 E=-2.472004D+01 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1258,283 +1265,283 @@ ch3f_trans_cam_nmr ----- ------------ --------------- ----- ------------ --------------- 1 0.563154 1 C s 2 0.463641 1 C s - Vector 3 Occ=2.000000D+00 E=-1.276186D+00 + Vector 3 Occ=2.000000D+00 E=-1.276185D+00 MO Center= 1.0D+00, 3.0D+00, 6.2D+00, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.572212 2 F s 23 0.459667 2 F s + 19 0.572212 2 F s 23 0.459666 2 F s 15 -0.193716 2 F s 6 0.139969 1 C s 14 -0.120033 2 F s 22 -0.079976 2 F pz 9 0.066048 1 C pz 2 -0.053510 1 C s 26 -0.049110 2 F pz 5 0.046722 1 C pz - Vector 4 Occ=2.000000D+00 E=-7.789031D-01 + Vector 4 Occ=2.000000D+00 E=-7.789036D-01 MO Center= 1.0D+00, 3.0D+00, 5.1D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.460819 1 C s 10 0.309232 1 C s + 6 0.460819 1 C s 10 0.309233 1 C s 23 -0.223715 2 F s 19 -0.192492 2 F s - 2 -0.165707 1 C s 22 -0.128974 2 F pz - 1 -0.104299 1 C s 18 -0.091721 2 F pz - 26 -0.091739 2 F pz 27 0.089900 3 H s + 2 -0.165707 1 C s 22 -0.128973 2 F pz + 1 -0.104299 1 C s 18 -0.091720 2 F pz + 26 -0.091738 2 F pz 27 0.089900 3 H s - Vector 5 Occ=2.000000D+00 E=-5.557449D-01 + Vector 5 Occ=2.000000D+00 E=-5.557450D-01 MO Center= 1.1D+00, 3.0D+00, 5.5D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.281255 2 F px 7 0.261315 1 C px - 24 0.254807 2 F px 16 0.198779 2 F px - 11 0.170985 1 C px 3 0.165247 1 C px - 28 0.124167 3 H s 27 0.117860 3 H s - 31 -0.063040 4 H s 34 -0.063036 5 H s + 20 0.281253 2 F px 7 0.261316 1 C px + 24 0.254804 2 F px 16 0.198778 2 F px + 11 0.170985 1 C px 3 0.165248 1 C px + 28 0.124169 3 H s 27 0.117861 3 H s + 31 -0.063039 4 H s 34 -0.063039 5 H s - Vector 6 Occ=2.000000D+00 E=-5.557256D-01 + Vector 6 Occ=2.000000D+00 E=-5.557257D-01 MO Center= 9.0D-01, 3.0D+00, 5.5D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.281313 2 F py 8 0.261325 1 C py - 25 0.254911 2 F py 17 0.198828 2 F py - 12 0.170860 1 C py 4 0.165264 1 C py - 31 0.108136 4 H s 34 -0.108138 5 H s - 30 0.102683 4 H s 33 -0.102685 5 H s + 21 0.281311 2 F py 8 0.261326 1 C py + 25 0.254908 2 F py 17 0.198826 2 F py + 12 0.170861 1 C py 4 0.165265 1 C py + 31 0.108138 4 H s 34 -0.108138 5 H s + 30 0.102685 4 H s 33 -0.102684 5 H s - Vector 7 Occ=2.000000D+00 E=-5.528076D-01 + Vector 7 Occ=2.000000D+00 E=-5.528072D-01 MO Center= 1.0D+00, 3.0D+00, 5.9D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.355190 2 F pz 26 0.331234 2 F pz - 18 0.249563 2 F pz 9 -0.243527 1 C pz - 5 -0.155392 1 C pz 10 0.134629 1 C s - 23 0.111734 2 F s 19 0.110961 2 F s - 13 -0.057203 1 C pz 27 0.057045 3 H s + 22 0.355190 2 F pz 26 0.331233 2 F pz + 18 0.249563 2 F pz 9 -0.243528 1 C pz + 5 -0.155392 1 C pz 10 0.134627 1 C s + 23 0.111736 2 F s 19 0.110962 2 F s + 13 -0.057204 1 C pz 27 0.057044 3 H s Vector 8 Occ=2.000000D+00 E=-4.112764D-01 MO Center= 1.1D+00, 3.0D+00, 5.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.376057 2 F px 20 0.348741 2 F px - 16 0.253101 2 F px 28 -0.223913 3 H s - 7 -0.213953 1 C px 3 -0.140139 1 C px - 27 -0.130693 3 H s 31 0.111912 4 H s - 34 0.111891 5 H s 29 -0.094244 3 H s + 24 0.376058 2 F px 20 0.348743 2 F px + 16 0.253102 2 F px 28 -0.223913 3 H s + 7 -0.213951 1 C px 3 -0.140138 1 C px + 27 -0.130693 3 H s 31 0.111902 4 H s + 34 0.111901 5 H s 29 -0.094244 3 H s - Vector 9 Occ=2.000000D+00 E=-4.112650D-01 + Vector 9 Occ=2.000000D+00 E=-4.112649D-01 MO Center= 8.6D-01, 3.0D+00, 5.7D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.375979 2 F py 21 0.348713 2 F py - 17 0.253073 2 F py 8 -0.214004 1 C py - 31 -0.193993 4 H s 34 0.194004 5 H s - 4 -0.140180 1 C py 30 -0.113190 4 H s - 33 0.113196 5 H s 12 -0.081709 1 C py + 25 0.375980 2 F py 21 0.348714 2 F py + 17 0.253074 2 F py 8 -0.214002 1 C py + 31 -0.193998 4 H s 34 0.193999 5 H s + 4 -0.140178 1 C py 30 -0.113192 4 H s + 33 0.113193 5 H s 12 -0.081706 1 C py - Vector 10 Occ=0.000000D+00 E= 1.030798D-01 + Vector 10 Occ=0.000000D+00 E= 1.030788D-01 MO Center= 1.0D+00, 3.0D+00, 4.6D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.871805 1 C s 29 -0.936314 3 H s + 10 1.871813 1 C s 29 -0.936315 3 H s 32 -0.936813 4 H s 35 -0.936813 5 H s - 13 -0.466571 1 C pz 6 0.160636 1 C s - 23 0.113259 2 F s 9 -0.089247 1 C pz - 2 -0.081648 1 C s 5 -0.079567 1 C pz + 13 -0.466562 1 C pz 6 0.160636 1 C s + 23 0.113253 2 F s 9 -0.089247 1 C pz + 2 -0.081648 1 C s 5 -0.079566 1 C pz - Vector 11 Occ=0.000000D+00 E= 1.555031D-01 + Vector 11 Occ=0.000000D+00 E= 1.555026D-01 MO Center= 9.9D-01, 3.0D+00, 5.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.114429 1 C pz 23 -0.849418 2 F s - 10 0.742156 1 C s 26 0.495773 2 F pz - 9 0.257643 1 C pz 22 0.201702 2 F pz - 6 0.169059 1 C s 19 -0.167267 2 F s + 13 1.114434 1 C pz 23 -0.849419 2 F s + 10 0.742139 1 C s 26 0.495772 2 F pz + 9 0.257642 1 C pz 22 0.201703 2 F pz + 6 0.169058 1 C s 19 -0.167267 2 F s 5 0.160886 1 C pz 18 0.154544 2 F pz - Vector 12 Occ=0.000000D+00 E= 1.625808D-01 + Vector 12 Occ=0.000000D+00 E= 1.625797D-01 MO Center= 1.8D+00, 3.0D+00, 4.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.047088 3 H s 11 -1.087246 1 C px - 32 -1.020810 4 H s 35 -1.020797 5 H s - 7 -0.221579 1 C px 3 -0.168799 1 C px + 32 -1.020803 4 H s 35 -1.020805 5 H s + 7 -0.221580 1 C px 3 -0.168799 1 C px 24 0.098178 2 F px 27 0.029999 3 H s - Vector 13 Occ=0.000000D+00 E= 1.625919D-01 + Vector 13 Occ=0.000000D+00 E= 1.625908D-01 MO Center= 2.5D-01, 3.0D+00, 4.5D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.771964 4 H s 35 -1.771971 5 H s + 32 1.771968 4 H s 35 -1.771967 5 H s 12 -1.088916 1 C py 8 -0.221424 1 C py 4 -0.168807 1 C py 25 0.098490 2 F py 30 0.026000 4 H s 33 -0.026000 5 H s - Vector 14 Occ=0.000000D+00 E= 3.648318D-01 + Vector 14 Occ=0.000000D+00 E= 3.648312D-01 MO Center= 1.2D+00, 3.0D+00, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.642606 1 C py 31 -1.138397 4 H s - 34 1.138396 5 H s 25 -0.279124 2 F py - 32 0.112643 4 H s 35 -0.112643 5 H s + 12 1.642605 1 C py 31 -1.138397 4 H s + 34 1.138397 5 H s 25 -0.279125 2 F py + 32 0.112644 4 H s 35 -0.112644 5 H s 21 -0.099966 2 F py 17 -0.082728 2 F py 30 -0.071867 4 H s 33 0.071867 5 H s - Vector 15 Occ=0.000000D+00 E= 3.649464D-01 + Vector 15 Occ=0.000000D+00 E= 3.649457D-01 MO Center= 7.7D-01, 3.0D+00, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.643335 1 C px 28 -1.315027 3 H s - 31 0.657091 4 H s 34 0.657092 5 H s - 24 -0.279175 2 F px 29 0.129259 3 H s + 11 1.643334 1 C px 28 -1.315028 3 H s + 31 0.657092 4 H s 34 0.657091 5 H s + 24 -0.279175 2 F px 29 0.129260 3 H s 20 -0.099990 2 F px 16 -0.082747 2 F px - 27 -0.083106 3 H s 32 -0.063968 4 H s + 27 -0.083106 3 H s 32 -0.063969 4 H s - Vector 16 Occ=0.000000D+00 E= 4.930522D-01 + Vector 16 Occ=0.000000D+00 E= 4.930516D-01 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.197236 1 C pz 9 -0.807986 1 C pz - 6 -0.520823 1 C s 10 -0.403360 1 C s - 28 0.402606 3 H s 31 0.401784 4 H s - 34 0.401784 5 H s 23 -0.290367 2 F s - 5 -0.273119 1 C pz 22 -0.237796 2 F pz + 13 1.197234 1 C pz 9 -0.807984 1 C pz + 6 -0.520822 1 C s 10 -0.403381 1 C s + 28 0.402614 3 H s 31 0.401793 4 H s + 34 0.401793 5 H s 23 -0.290363 2 F s + 5 -0.273118 1 C pz 22 -0.237796 2 F pz - Vector 17 Occ=0.000000D+00 E= 5.454743D-01 + Vector 17 Occ=0.000000D+00 E= 5.454735D-01 MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.894656 1 C s 28 -1.182086 3 H s - 31 -1.183229 4 H s 34 -1.183229 5 H s - 9 -0.465139 1 C pz 23 -0.446247 2 F s - 29 0.233138 3 H s 32 0.231878 4 H s - 35 0.231878 5 H s 26 0.204722 2 F pz + 10 1.894650 1 C s 28 -1.182083 3 H s + 31 -1.183226 4 H s 34 -1.183226 5 H s + 9 -0.465144 1 C pz 23 -0.446251 2 F s + 29 0.233139 3 H s 32 0.231879 4 H s + 35 0.231879 5 H s 26 0.204721 2 F pz - Vector 18 Occ=0.000000D+00 E= 6.231335D-01 + Vector 18 Occ=0.000000D+00 E= 6.231327D-01 MO Center= 1.3D+00, 3.0D+00, 4.8D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.885468 3 H s 11 1.873295 1 C px - 7 -1.057422 1 C px 32 0.942964 4 H s - 35 0.942967 5 H s 28 0.553804 3 H s - 31 -0.277708 4 H s 34 -0.277709 5 H s + 29 -1.885468 3 H s 11 1.873296 1 C px + 7 -1.057422 1 C px 32 0.942965 4 H s + 35 0.942966 5 H s 28 0.553804 3 H s + 31 -0.277708 4 H s 34 -0.277708 5 H s 3 -0.274187 1 C px 24 -0.127685 2 F px - Vector 19 Occ=0.000000D+00 E= 6.231566D-01 + Vector 19 Occ=0.000000D+00 E= 6.231558D-01 MO Center= 7.4D-01, 3.0D+00, 4.8D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.872683 1 C py 32 -1.633062 4 H s + 12 1.872684 1 C py 32 -1.633061 4 H s 35 1.633060 5 H s 8 -1.057492 1 C py - 31 0.480469 4 H s 34 -0.480468 5 H s + 31 0.480468 4 H s 34 -0.480468 5 H s 4 -0.274203 1 C py 25 -0.127630 2 F py 30 0.074637 4 H s 33 -0.074637 5 H s - Vector 20 Occ=0.000000D+00 E= 7.798428D-01 + Vector 20 Occ=0.000000D+00 E= 7.798419D-01 MO Center= 1.0D+00, 3.0D+00, 4.7D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 5.024336 1 C s 6 -2.061098 1 C s - 29 -0.931130 3 H s 32 -0.931764 4 H s - 35 -0.931764 5 H s 13 -0.573233 1 C pz - 23 -0.499007 2 F s 26 0.452130 2 F pz + 10 5.024338 1 C s 6 -2.061099 1 C s + 29 -0.931130 3 H s 32 -0.931763 4 H s + 35 -0.931763 5 H s 13 -0.573230 1 C pz + 23 -0.499009 2 F s 26 0.452128 2 F pz 28 -0.435662 3 H s 31 -0.435671 4 H s - Vector 21 Occ=0.000000D+00 E= 1.073435D+00 + Vector 21 Occ=0.000000D+00 E= 1.073437D+00 MO Center= 1.0D+00, 3.0D+00, 6.9D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.348850 2 F pz 22 -0.728184 2 F pz - 6 0.589491 1 C s 19 -0.419680 2 F s - 9 0.397811 1 C pz 10 -0.282601 1 C s - 23 0.271048 2 F s 18 -0.217568 2 F pz + 26 1.348851 2 F pz 22 -0.728183 2 F pz + 6 0.589489 1 C s 19 -0.419680 2 F s + 9 0.397811 1 C pz 10 -0.282592 1 C s + 23 0.271047 2 F s 18 -0.217568 2 F pz 13 -0.088279 1 C pz 15 0.075571 2 F s - Vector 22 Occ=0.000000D+00 E= 1.109192D+00 + Vector 22 Occ=0.000000D+00 E= 1.109193D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.337431 2 F py 21 -0.786502 2 F py - 12 -0.749673 1 C py 31 0.293961 4 H s - 34 -0.293924 5 H s 17 -0.260249 2 F py - 32 0.119768 4 H s 35 -0.119753 5 H s + 12 -0.749672 1 C py 31 0.293942 4 H s + 34 -0.293942 5 H s 17 -0.260249 2 F py + 32 0.119761 4 H s 35 -0.119761 5 H s 8 -0.061832 1 C py - Vector 23 Occ=0.000000D+00 E= 1.109212D+00 + Vector 23 Occ=0.000000D+00 E= 1.109214D+00 MO Center= 9.6D-01, 3.0D+00, 6.4D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.337493 2 F px 20 -0.786504 2 F px - 11 -0.750037 1 C px 28 0.339361 3 H s - 16 -0.260246 2 F px 31 -0.169878 4 H s - 34 -0.169942 5 H s 29 0.138402 3 H s - 32 -0.069312 4 H s 35 -0.069338 5 H s + 11 -0.750036 1 C px 28 0.339360 3 H s + 16 -0.260246 2 F px 31 -0.169910 4 H s + 34 -0.169910 5 H s 29 0.138402 3 H s + 32 -0.069324 4 H s 35 -0.069325 5 H s Vector 24 Occ=0.000000D+00 E= 1.762569D+00 MO Center= 1.0D+00, 3.0D+00, 6.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.001128 2 F s 10 -2.727202 1 C s + 23 3.001128 2 F s 10 -2.727200 1 C s 19 -1.782968 2 F s 26 -1.347455 2 F pz 9 -0.655668 1 C pz 13 -0.482120 1 C pz - 28 0.467385 3 H s 31 0.467733 4 H s - 34 0.467733 5 H s 22 0.290273 2 F pz + 28 0.467385 3 H s 31 0.467732 4 H s + 34 0.467732 5 H s 22 0.290273 2 F pz - Vector 25 Occ=0.000000D+00 E= 2.263864D+00 + Vector 25 Occ=0.000000D+00 E= 2.263863D+00 MO Center= 1.0D+00, 3.0D+00, 4.7D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.450368 3 H s 31 1.452505 4 H s - 34 1.452505 5 H s 10 -1.290809 1 C s - 27 -0.867121 3 H s 30 -0.868365 4 H s + 28 1.450368 3 H s 31 1.452504 4 H s + 34 1.452504 5 H s 10 -1.290809 1 C s + 27 -0.867122 3 H s 30 -0.868365 4 H s 33 -0.868365 5 H s 23 0.454835 2 F s - 9 0.389564 1 C pz 5 -0.332253 1 C pz + 9 0.389564 1 C pz 5 -0.332252 1 C pz - Vector 26 Occ=0.000000D+00 E= 2.280022D+00 + Vector 26 Occ=0.000000D+00 E= 2.280021D+00 MO Center= 1.5D+00, 3.0D+00, 4.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.762796 3 H s 27 -1.157584 3 H s - 29 -0.963484 3 H s 31 -0.879952 4 H s - 34 -0.879949 5 H s 7 -0.702776 1 C px - 30 0.577837 4 H s 33 0.577835 5 H s - 3 0.498944 1 C px 32 0.481319 4 H s + 29 -0.963484 3 H s 31 -0.879967 4 H s + 34 -0.879935 5 H s 7 -0.702776 1 C px + 30 0.577847 4 H s 33 0.577826 5 H s + 3 0.498944 1 C px 32 0.481327 4 H s - Vector 27 Occ=0.000000D+00 E= 2.280029D+00 + Vector 27 Occ=0.000000D+00 E= 2.280028D+00 MO Center= 4.8D-01, 3.0D+00, 4.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.525909 4 H s 34 -1.525911 5 H s - 30 -1.002055 4 H s 33 1.002056 5 H s - 32 -0.834297 4 H s 35 0.834298 5 H s + 31 1.525901 4 H s 34 -1.525919 5 H s + 30 -1.002049 4 H s 33 1.002061 5 H s + 32 -0.834292 4 H s 35 0.834302 5 H s 8 -0.702413 1 C py 4 0.498723 1 C py 12 0.112338 1 C py 25 0.052980 2 F py - Vector 28 Occ=0.000000D+00 E= 2.849820D+00 + Vector 28 Occ=0.000000D+00 E= 2.849819D+00 MO Center= 1.0D+00, 3.0D+00, 4.9D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.661778 1 C pz 5 -1.306732 1 C pz - 10 1.065607 1 C s 13 -0.706764 1 C pz - 28 -0.427427 3 H s 31 -0.427511 4 H s + 10 1.065606 1 C s 13 -0.706764 1 C pz + 28 -0.427426 3 H s 31 -0.427511 4 H s 34 -0.427511 5 H s 26 0.294667 2 F pz 27 0.287136 3 H s 30 0.287213 4 H s - Vector 29 Occ=0.000000D+00 E= 2.912269D+00 + Vector 29 Occ=0.000000D+00 E= 2.912268D+00 MO Center= 1.0D+00, 3.0D+00, 5.0D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.595414 1 C py 4 -1.257896 1 C py - 12 -1.094098 1 C py 30 -0.535006 4 H s - 33 0.535005 5 H s 31 0.419735 4 H s + 12 -1.094098 1 C py 30 -0.535005 4 H s + 33 0.535006 5 H s 31 0.419735 4 H s 34 -0.419735 5 H s 32 0.360699 4 H s - 35 -0.360699 5 H s 25 0.045701 2 F py + 35 -0.360700 5 H s 25 0.045701 2 F py - Vector 30 Occ=0.000000D+00 E= 2.912380D+00 + Vector 30 Occ=0.000000D+00 E= 2.912379D+00 MO Center= 9.9D-01, 3.0D+00, 5.0D+00, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.595214 1 C px 3 -1.257812 1 C px + 7 1.595215 1 C px 3 -1.257812 1 C px 11 -1.094181 1 C px 27 -0.617927 3 H s 28 0.485017 3 H s 29 0.416230 3 H s - 30 0.309036 4 H s 33 0.309037 5 H s - 31 -0.242534 4 H s 34 -0.242535 5 H s + 30 0.309037 4 H s 33 0.309036 5 H s + 31 -0.242535 4 H s 34 -0.242534 5 H s Vector 31 Occ=0.000000D+00 E= 6.159992D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.6D-01 @@ -1542,11 +1549,11 @@ ch3f_trans_cam_nmr ----- ------------ --------------- ----- ------------ --------------- 21 1.412529 2 F py 17 -1.251076 2 F py 25 -0.629967 2 F py 12 0.275875 1 C py - 31 -0.078372 4 H s 34 0.078349 5 H s - 8 -0.071220 1 C py 32 -0.064174 4 H s - 35 0.064155 5 H s 4 0.050592 1 C py + 31 -0.078360 4 H s 34 0.078360 5 H s + 8 -0.071220 1 C py 32 -0.064165 4 H s + 35 0.064165 5 H s 4 0.050592 1 C py - Vector 32 Occ=0.000000D+00 E= 6.160003D+00 + Vector 32 Occ=0.000000D+00 E= 6.160004D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1554,14 +1561,14 @@ ch3f_trans_cam_nmr 24 -0.629988 2 F px 11 0.275944 1 C px 28 -0.090450 3 H s 29 -0.074076 3 H s 7 -0.071223 1 C px 3 0.050593 1 C px - 31 0.045312 4 H s 34 0.045352 5 H s + 31 0.045332 4 H s 34 0.045332 5 H s - Vector 33 Occ=0.000000D+00 E= 6.174199D+00 + Vector 33 Occ=0.000000D+00 E= 6.174200D+00 MO Center= 1.0D+00, 3.0D+00, 6.4D+00, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.445750 2 F pz 18 -1.256768 2 F pz - 26 -0.713772 2 F pz 23 0.340618 2 F s + 26 -0.713773 2 F pz 23 0.340618 2 F s 10 -0.318704 1 C s 13 -0.178569 1 C pz 19 -0.157905 2 F s 9 0.085679 1 C pz 5 -0.075481 1 C pz 29 0.029590 3 H s @@ -1605,15 +1612,15 @@ ch3f_trans_cam_nmr 0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000 1 1 0 0 -0.000012 -17.007540 -17.007540 34.015068 - 1 0 1 0 -0.000000 -51.022602 -51.022602 102.045203 - 1 0 0 1 -1.015726 -96.314136 -96.314136 191.612546 + 1 0 1 0 0.000000 -51.022602 -51.022602 102.045203 + 1 0 0 1 -1.015715 -96.314131 -96.314131 191.612546 - 2 2 0 0 -8.706181 -39.323052 -39.323052 69.939923 + 2 2 0 0 -8.706187 -39.323055 -39.323055 69.939923 2 1 1 0 -0.000066 -96.418769 -96.418769 192.837473 - 2 1 0 1 -1.920149 -182.007678 -182.007678 362.095208 - 2 0 2 0 -8.706287 -296.437993 -296.437993 584.169699 - 2 0 1 1 -5.758330 -546.021977 -546.021977 1086.285624 - 2 0 0 2 -30.906131 -1053.832328 -1053.832328 2076.758525 + 2 1 0 1 -1.920129 -182.007669 -182.007669 362.095208 + 2 0 2 0 -8.706293 -296.437996 -296.437996 584.169699 + 2 0 1 1 -5.758271 -546.021948 -546.021948 1086.285624 + 2 0 0 2 -30.905919 -1053.832222 -1053.832222 2076.758525 ----------------------------------------- @@ -1621,23 +1628,25 @@ ch3f_trans_cam_nmr ----------------------------------------- int_init: cando_txs set to always be F + fock_xcd3d: ctype 2 + fock_xc: ctype 4 NWChem CPHF Module ------------------ + in cosmo_initialize ... solvent parameters - solvname_short: h2o - solvname_long: water - dielec: 78.4000 - dielecinf: 1.7769 + solvname_short: unkn + solvname_long: unknown + dielec: 78.0000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 78.40 - screen = (eps-1)/(eps ) = 0.98724 + dielectric constant -eps- = 78.00 + screen = (eps-1)/(eps ) = 0.98718 surface charge correction = lagrangian solvent accessible surface @@ -1689,7 +1698,8 @@ ch3f_trans_cam_nmr max iterations = 50 max subspace = 30 - SCF residual: 5.9216368739672875E-006 + fock_xc: ctype 1 + SCF residual: 5.9212246040467385E-006 Iterative solution of linear equations @@ -1698,17 +1708,23 @@ Iterative solution of linear equations Maximum subspace 30 Iterations 50 Convergence 1.0D-04 - Start time 18.1 + Start time 25.0 iter nsub residual time ---- ------ -------- --------- - 1 3 1.69D+00 18.9 - 2 6 1.31D-01 19.7 - 3 9 1.12D-02 20.4 - 4 12 9.97D-04 21.2 - 5 15 1.42D-04 22.0 - 6 18 1.76D-05 22.8 + fock_xcd3d: ctype 2 + 1 3 1.69D+00 26.4 + fock_xcd3d: ctype 2 + 2 6 1.31D-01 27.8 + fock_xcd3d: ctype 2 + 3 9 1.12D-02 29.2 + fock_xcd3d: ctype 2 + 4 12 9.97D-04 30.7 + fock_xcd3d: ctype 2 + 5 15 1.42D-04 32.1 + fock_xcd3d: ctype 2 + 6 18 1.76D-05 33.5 Wrote CPHF data to ./ch3f_trans_cam_nmr.shieldcphf @@ -1716,26 +1732,26 @@ Iterative solution of linear equations Calc. par tensor-> nonrel Atom: 1 C Diamagnetic - 243.2554 -0.0000 -0.0051 - -0.0000 243.2658 -0.0000 - -0.0051 -0.0000 258.6249 + 243.2555 0.0000 -0.0051 + 0.0000 243.2658 0.0000 + -0.0051 0.0000 258.6248 Paramagnetic - -158.0245 -0.0004 -0.0704 - -0.0004 -158.0323 0.0004 + -158.0242 -0.0004 -0.0704 + -0.0004 -158.0319 0.0004 -0.0704 0.0004 -65.1033 Total Shielding Tensor - 85.2309 -0.0004 -0.0755 - -0.0004 85.2335 0.0004 - -0.0755 0.0004 193.5217 + 85.2313 -0.0004 -0.0755 + -0.0004 85.2339 0.0004 + -0.0755 0.0004 193.5215 - isotropic = 121.3287 - anisotropy = 108.2895 + isotropic = 121.3289 + anisotropy = 108.2891 Principal Components and Axis System 1 2 3 - 193.5217 85.2336 85.2308 + 193.5216 85.2339 85.2311 1 -0.0007 -0.1443 0.9895 2 0.0000 0.9895 0.1443 @@ -1745,26 +1761,26 @@ Iterative solution of linear equations Atom: 2 F Diamagnetic - 466.6281 -0.0000 0.0059 - -0.0000 466.6269 -0.0000 - 0.0059 -0.0000 493.8305 + 466.6279 0.0000 0.0059 + 0.0000 466.6267 0.0000 + 0.0059 0.0000 493.8306 Paramagnetic - 39.7295 0.0018 -0.0857 - 0.0018 39.6576 0.0010 - -0.0857 0.0010 -69.8700 + 39.7289 0.0018 -0.0857 + 0.0018 39.6570 0.0010 + -0.0857 0.0010 -69.8706 Total Shielding Tensor - 506.3576 0.0018 -0.0798 - 0.0018 506.2845 0.0010 - -0.0798 0.0010 423.9606 + 506.3567 0.0018 -0.0798 + 0.0018 506.2837 0.0010 + -0.0798 0.0010 423.9599 - isotropic = 478.8676 - anisotropy = 41.2352 + isotropic = 478.8668 + anisotropy = 41.2351 Principal Components and Axis System 1 2 3 - 506.3577 506.2845 423.9605 + 506.3569 506.2836 423.9599 1 0.9997 -0.0248 0.0010 2 0.0248 0.9997 -0.0000 @@ -1775,25 +1791,25 @@ Iterative solution of linear equations Atom: 3 H Diamagnetic 35.3866 0.0000 -6.0954 - 0.0000 22.8063 -0.0000 - -6.0954 -0.0000 28.6010 + 0.0000 22.8063 0.0000 + -6.0954 0.0000 28.6010 Paramagnetic - -7.1975 -0.0000 3.2654 + -7.1974 -0.0000 3.2654 -0.0000 2.2694 0.0000 3.2654 0.0000 2.8079 Total Shielding Tensor 28.1891 -0.0000 -2.8300 - -0.0000 25.0756 0.0000 + -0.0000 25.0757 0.0000 -2.8300 0.0000 31.4088 isotropic = 28.2245 - anisotropy = 7.2455 + anisotropy = 7.2454 Principal Components and Axis System 1 2 3 - 33.0548 26.5431 25.0756 + 33.0548 26.5431 25.0757 1 -0.5028 0.8644 0.0000 2 0.0000 -0.0000 1.0000 @@ -1817,12 +1833,12 @@ Iterative solution of linear equations -1.3455 27.4143 -2.4487 1.4139 -2.4487 31.4119 - isotropic = 28.2280 + isotropic = 28.2281 anisotropy = 7.2410 Principal Components and Axis System 1 2 3 - 33.0554 26.5470 25.0817 + 33.0554 26.5470 25.0818 1 0.2512 -0.4316 0.8664 2 -0.4352 0.7491 0.4994 @@ -1837,8 +1853,8 @@ Iterative solution of linear equations 3.0480 5.2793 28.6100 Paramagnetic - -0.0998 -4.1041 -1.6340 - -4.1041 -4.8352 -2.8306 + -0.0998 -4.1040 -1.6340 + -4.1040 -4.8351 -2.8306 -1.6340 -2.8306 2.8019 Total Shielding Tensor @@ -1851,7 +1867,7 @@ Iterative solution of linear equations Principal Components and Axis System 1 2 3 - 33.0554 26.5470 25.0817 + 33.0554 26.5470 25.0818 1 0.2512 0.4316 0.8664 2 0.4352 0.7491 -0.4994 @@ -1860,7 +1876,7 @@ Iterative solution of linear equations - Task times cpu: 12.1s wall: 12.1s + Task times cpu: 17.7s wall: 17.7s NWChem Input Module @@ -1873,24 +1889,18 @@ Iterative solution of linear equations MA_summarize_allocated_blocks: starting scan ... -heap block 'gridpts', handle 93, address 0x123fb67b8: - type of elements: double precision - number of elements: 33554432 - address of client space: 0x123fb6840 - index for client space: 39201965 - total number of bytes: 268435600 -MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 1 0 - maximum number of blocks 27 59 - current total bytes 268435600 0 - maximum total bytes 270805976 22511656 - maximum total K-bytes 270806 22512 - maximum total M-bytes 271 23 + current number of blocks 0 0 + maximum number of blocks 26 53 + current total bytes 0 0 + maximum total bytes 3451816 22511640 + maximum total K-bytes 3452 22512 + maximum total M-bytes 4 23 CITATION @@ -1946,7 +1956,4 @@ 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: 23.0s wall: 23.0s - 0 freed nb_state ptr 0x613000005d00 - 1 freed nb_state ptr 0x613000005d00 - 2 freed nb_state ptr 0x613000005d00 + Total times cpu: 33.8s wall: 33.8s