Command: jaguar run jexec.py -jobname jag_water_opt_B3LYP_6-31Gsspp -nsubjobs 1 jag_water_opt_B3LYP_6-31Gsspp.in [running at reduced cpu priority] Release: 2016-4 Exec: /usr/software/schrodinger2016-4/jaguar-v9.4/bin/Linux-x86_64 Host: lava JobId: lava-0-58e57311 JobDir: /scr/kathy/jag_water_opt_B3LYP_6-31Gsspp Date: Wed Apr 5 15:43:31 2017 Contents of /scr/kathy/jag_water_opt_B3LYP_6-31Gsspp: /scr/kathy/jag_water_opt_B3LYP_6-31Gsspp/lava-0-58e57311.recover /scr/kathy/jag_water_opt_B3LYP_6-31Gsspp/jag_water_opt_B3LYP_6-31Gsspp.mae /scr/kathy/jag_water_opt_B3LYP_6-31Gsspp/jag_water_opt_B3LYP_6-31Gsspp.in /scr/kathy/jag_water_opt_B3LYP_6-31Gsspp/lava-0-58e57311.nodes /scr/kathy/jag_water_opt_B3LYP_6-31Gsspp/lava-0-58e57311 /scr/kathy/jag_water_opt_B3LYP_6-31Gsspp/jag_water_opt_B3LYP_6-31Gsspp.log /scr/kathy/jag_water_opt_B3LYP_6-31Gsspp/jag_water_opt_B3LYP_6-31Gsspp.recover Executing subprocess: /usr/software/schrodinger2016-4/jaguar-v9.4/bin/Linux-x86_64/jexec jag_water_opt_B3LYP_6-31Gsspp.in -cwd -out /scr/kathy/jag_water_opt_B3LYP_6-31Gsspp [running at reduced cpu priority] [running at reduced cpu priority] Job jag_water_opt_B3LYP_6-31Gsspp started on lava at Wed Apr 5 15:43:31 2017 jobid: lava-0-58e57311 Jaguar version 9.4, release 15 Molecular Point Group: Cs Point Group used: Cs pre (input checking) done. onee (1-electron integrals) done. hfig (HF initial guess) done. probe (project orbitals) done. grid (grid generation) done. rwr (Q operators) done. scf type: DFT=Becke_3_Parameter/HF+Slater+Becke88+VWN+LYP (B3LYP) i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 5 M -76.19200472060 7.3E-03 2.3E-01 etot 2 Y Y 6 M -76.38624752862 1.9E-01 7.6E-03 9.2E-02 etot 3 N Y 2 U -76.42348149909 3.7E-02 2.4E-03 4.3E-02 etot 4 Y Y 6 M -76.43048639172 7.0E-03 7.1E-04 1.5E-02 etot 5 N Y 2 U -76.43144336168 9.6E-04 4.7E-05 8.8E-04 etot 6 N Y 2 U -76.43144756862 4.2E-06 6.0E-06 3.3E-05 etot 7 N Y 2 U -76.43144757576 7.1E-09 7.4E-08 2.2E-06 etot 8 N N 2 U -76.43144757578 2.0E-11 0.0E+00 0.0E+00 scf (DFT) done. der1a (1-e 1st deriv.) done. rwr (1st deriv. Q) done. der1b (2-e 1st deriv.) done. Geometry optimization step 1 Total energy: -76.43144757578 hartrees gradient maximum: 3.2474E-02 . ( 4.5000E-04 ) gradient rms: 2.7587E-02 . ( 3.0000E-04 ) displacement maximum: 7.9716E-02 . ( 1.8000E-03 ) displacement rms: 7.2665E-02 . ( 1.2000E-03 ) predicted energy change: -2.8062E-03 step size: 0.12586 trust radius: 0.30000 ---------------- geometry iteration 1 complete ---------------- geopt (optimize geometry) done. onee (1-electron integrals) done. probe (project orbitals) done. grid (grid generation) done. rwr (Q operators) done. i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 2 U -76.43329288065 9.4E-04 1.2E-02 etot 2 Y Y 6 M -76.43382211711 5.3E-04 5.4E-04 7.0E-03 etot 3 Y Y 6 M -76.43388515131 6.3E-05 2.3E-04 5.3E-03 etot 4 Y Y 6 M -76.43400373854 1.2E-04 1.4E-05 2.7E-04 etot 5 N Y 2 U -76.43408322201 7.9E-05 5.3E-06 5.5E-05 etot 6 N Y 2 U -76.43408323654 1.5E-08 7.7E-07 1.6E-05 etot 7 N N 2 U -76.43408323738 8.4E-10 0.0E+00 0.0E+00 scf (DFT) done. der1a (1-e 1st deriv.) done. rwr (1st deriv. Q) done. der1b (2-e 1st deriv.) done. Geometry optimization step 2 Total energy: -76.43408323738 hartrees energy change: -2.6357E-03 . ( 5.0000E-05 ) gradient maximum: 2.3475E-03 . ( 4.5000E-04 ) gradient rms: 2.2626E-03 . ( 3.0000E-04 ) displacement maximum: 1.2928E-02 . ( 1.8000E-03 ) displacement rms: 8.2156E-03 . ( 1.2000E-03 ) predicted energy change: -2.4510E-05 step size: 0.01423 trust radius: 0.30000 ---------------- geometry iteration 2 complete ---------------- geopt (optimize geometry) done. onee (1-electron integrals) done. probe (project orbitals) done. grid (grid generation) done. rwr (Q operators) done. i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 2 U -76.43409909678 1.3E-04 8.7E-04 etot 2 Y Y 6 M -76.43411648817 1.7E-05 4.3E-05 4.6E-04 etot 3 N Y 2 U -76.43410565875 -1.1E-05 2.0E-05 5.0E-04 etot 4 N Y 2 U -76.43410666441 1.0E-06 1.6E-06 2.0E-05 etot 5 N N 2 U -76.43410666553 1.1E-09 0.0E+00 0.0E+00 scf (DFT) done. der1a (1-e 1st deriv.) done. rwr (1st deriv. Q) done. der1b (2-e 1st deriv.) done. Geometry optimization step 3 Total energy: -76.43410666553 hartrees energy change: -2.3428E-05 * ( 5.0000E-05 ) gradient maximum: 4.1345E-04 * ( 4.5000E-04 ) gradient rms: 3.4157E-04 . ( 3.0000E-04 ) displacement maximum: 7.7416E-04 * ( 1.8000E-03 ) displacement rms: 7.7144E-04 * ( 1.2000E-03 ) predicted energy change: -3.5400E-07 step size: 0.00134 trust radius: 0.30000 ---------------- geometry iteration 3 complete ---------------- geopt (optimize geometry) done. onee (1-electron integrals) done. probe (project orbitals) done. grid (grid generation) done. rwr (Q operators) done. i u d i g t p i c r RMS maximum e d i u i energy density DIIS r t s t d total energy change change error etot 1 N N 2 U -76.43410701290 1.7E-05 1.2E-04 etot 2 N Y 2 U -76.43410709804 8.5E-08 6.3E-06 9.7E-05 etot 3 N Y 2 U -76.43410711891 2.1E-08 2.8E-06 6.1E-05 etot 4 N N 2 U -76.43410713359 1.5E-08 0.0E+00 0.0E+00 scf (DFT) done. der1a (1-e 1st deriv.) done. rwr (1st deriv. Q) done. der1b (2-e 1st deriv.) done. Geometry optimization step 4 Total energy: -76.43410713359 hartrees energy change: -4.6806E-07 # ( 5.0000E-05 ) gradient maximum: 2.8421E-05 # ( 4.5000E-04 ) gradient rms: 2.5007E-05 # ( 3.0000E-04 ) displacement maximum: 1.2707E-04 # ( 1.8000E-03 ) displacement rms: 8.8466E-05 # ( 1.2000E-03 ) predicted energy change: -2.7502E-09 step size: 0.00015 trust radius: 0.30000 ------------- final geometry iteration 4 complete ------------- geopt (optimize geometry) done. cutabab2 (abab integrals) done. der2a (1-e JK-1st deriv.) done. grid (grid generation) done. der2b (2-e JK-1st deriv.) done. der2nda (1-e 2nd deriv.) done. der2ndb (2-e 2nd deriv.) done. rwr (Q operators) done. cphfa (gradient of wave function) done. freq (vib. frequencies) done. elden (electron density) done. Job jag_water_opt_B3LYP_6-31Gsspp completed on lava at Wed Apr 5 15:43:58 2017 Timer (jaguar_backend.py) : 27.16 secs Finished: Wed Apr 5 15:43:58 2017