Gaussian 16 GINC-C43-6 MARCOF SINGLE POINT - PBEPBE-GD3MBJ-SMDwater_def2-QZVP-QZVPD-SDD ES64L-G16RevC.01 4-Dec-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE GenECP SP #P # PBEPBE/GENECP 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # GFINPUT #INT=ULTRAFINE # EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCRF=(SMD,SOLVENT=WATER) # SCF=(VSHIFT=300,NOSYM,NOVARACC,MAXCYCLE=200,CONVER=5) # SP 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482.47859999999974 AuxInfo=1/0/N:1;2;3;4;5;6;7;20;21;22;23;24;25;38;39;40;41;42;43;56/rA:58HfO3O3O3O3O3O3HHHHHHHHHHHHOOOOOOHHHHHHHHHHHHOOOOOOHHHHHHHHHHHHOHH/rB:s1;s1;s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s2;s3;s4;s5;s6;s7;;;;;;;s20;s21;s22;s23;s24;s25;s20;s21;s22;s23;s24;s25;;;;;;;s38;s39;s40;s41;s42;s43;s38;s39;s40;s41;s42;s43;;s56;s56;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/marcof/5470246/Hf-19H20_conf1/Gau-2156584.inp" -scrdir="/cluster/work/users/marcof/5470246/Hf-19H20_conf1/" MEM=30000MB NPROCSHARED=32 LINDAWORKERS=cib43-6:1 CHK=Hf-19H20_conf1 #P # PBEPBE/GENECP 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # GFINPUT 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,8=11,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,70=32201,72=1,74=1009,75=-5,116=-2,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,6=5,7=200,10=300,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 SINGLE POINT - PBEPBE-GD3MBJ-SMDwater_def2-QZVP-QZVPD-SDD 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 180 16 16 16 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 16 1 1 179.9468000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1025.2800000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. (5D, 7F) 1 S 4 1.000 2.4000000000e+01 1.6000000000e+01 1.4400000000e+01 1.0304504667e+01 1.9369448644e-01 -3.5064630782e+00 4.3082581000e+00 -9.1045809742e-01 S 1 1.000 3.8372797792e+00 1.0000000000e+00 S 1 1.000 9.4649028050e-01 1.0000000000e+00 S 1 1.000 4.4397931299e-01 1.0000000000e+00 S 1 1.000 1.3656009445e-01 1.0000000000e+00 S 1 1.000 6.6549732509e-02 1.0000000000e+00 S 1 1.000 2.8719110054e-02 1.0000000000e+00 P 4 1.000 1.7000000000e+01 1.1738072097e+01 4.9203967161e+00 1.1251726138e+00 -3.0316491880e-02 1.0139279686e-01 -2.8227924657e-01 5.2032008501e-01 P 1 1.000 5.4220114055e-01 1.0000000000e+00 P 1 1.000 2.5659447877e-01 1.0000000000e+00 P 1 1.000 1.0000000000e-01 1.0000000000e+00 P 1 1.000 4.1700000000e-02 1.0000000000e+00 D 3 1.000 6.9644775309e+00 5.7275227587e+00 1.1503305416e+00 9.0606952386e-02 -1.6459899714e-01 5.1375718250e-01 D 1 1.000 4.7559482991e-01 9.7807169690e-01 D 1 1.000 1.8774414759e-01 1.0000000000e+00 D 1 1.000 6.8439488104e-02 1.0000000000e+00 F 1 1.000 8.0387000000e-01 1.0000000000e+00 F 1 1.000 3.1547000000e-01 1.0000000000e+00 F 1 1.000 1.2380000000e-01 1.0000000000e+00 G 1 1.000 2.9036000000e-01 1.0000000000e+00 2 S 8 1.000 1.1650646908e+05 1.7504349724e+04 3.9934513230e+03 1.1330063186e+03 3.6999569594e+02 1.3362074349e+02 5.2035643649e+01 2.1461939313e+01 4.0383857939e-05 3.1255139004e-04 1.6341473495e-03 6.8283224757e-03 2.4124410221e-02 7.2730206154e-02 1.7934429892e-01 3.3059588895e-01 S 2 1.000 8.9835051252e+01 2.6428010844e+01 9.6468652996e-02 9.4117481120e-01 S 1 1.000 9.2822824649e+00 1.0000000000e+00 S 1 1.000 4.0947728533e+00 1.0000000000e+00 S 1 1.000 1.3255349078e+00 1.0000000000e+00 S 1 1.000 5.1877230787e-01 1.0000000000e+00 S 1 1.000 1.9772676454e-01 1.0000000000e+00 S 1 1.000 6.9638535104e-02 1.0000000000e+00 P 5 1.000 1.9115255810e+02 4.5233356739e+01 1.4353465922e+01 5.2422371832e+00 2.0792418599e+00 2.5115697705e-03 2.0039240864e-02 9.3609064762e-02 3.0618127124e-01 6.7810501439e-01 P 1 1.000 8.4282371424e-01 1.0000000000e+00 P 1 1.000 3.3617694891e-01 1.0000000000e+00 P 1 1.000 1.2863997974e-01 1.0000000000e+00 P 1 1.000 4.3598162776e-02 1.0000000000e+00 D 1 1.000 3.7750000000e+00 1.0000000000e+00 D 1 1.000 1.3000000000e+00 1.0000000000e+00 D 1 1.000 4.4400000000e-01 1.0000000000e+00 D 1 1.000 1.2546378695e-01 1.0000000000e+00 F 1 1.000 2.6660000000e+00 1.0000000000e+00 F 1 1.000 8.5900000000e-01 1.0000000000e+00 G 1 1.000 1.8460000000e+00 1.0000000000e+00 3 S 8 1.000 1.1650646908e+05 1.7504349724e+04 3.9934513230e+03 1.1330063186e+03 3.6999569594e+02 1.3362074349e+02 5.2035643649e+01 2.1461939313e+01 4.0383857939e-05 3.1255139004e-04 1.6341473495e-03 6.8283224757e-03 2.4124410221e-02 7.2730206154e-02 1.7934429892e-01 3.3059588895e-01 S 2 1.000 8.9835051252e+01 2.6428010844e+01 9.6468652996e-02 9.4117481120e-01 S 1 1.000 9.2822824649e+00 1.0000000000e+00 S 1 1.000 4.0947728533e+00 1.0000000000e+00 S 1 1.000 1.3255349078e+00 1.0000000000e+00 S 1 1.000 5.1877230787e-01 1.0000000000e+00 S 1 1.000 1.9772676454e-01 1.0000000000e+00 S 1 1.000 6.9638535104e-02 1.0000000000e+00 P 5 1.000 1.9115255810e+02 4.5233356739e+01 1.4353465922e+01 5.2422371832e+00 2.0792418599e+00 2.5115697705e-03 2.0039240864e-02 9.3609064762e-02 3.0618127124e-01 6.7810501439e-01 P 1 1.000 8.4282371424e-01 1.0000000000e+00 P 1 1.000 3.3617694891e-01 1.0000000000e+00 P 1 1.000 1.2863997974e-01 1.0000000000e+00 P 1 1.000 4.3598162776e-02 1.0000000000e+00 D 1 1.000 3.7750000000e+00 1.0000000000e+00 D 1 1.000 1.3000000000e+00 1.0000000000e+00 D 1 1.000 4.4400000000e-01 1.0000000000e+00 D 1 1.000 1.2546378695e-01 1.0000000000e+00 F 1 1.000 2.6660000000e+00 1.0000000000e+00 F 1 1.000 8.5900000000e-01 1.0000000000e+00 G 1 1.000 1.8460000000e+00 1.0000000000e+00 4 S 8 1.000 1.1650646908e+05 1.7504349724e+04 3.9934513230e+03 1.1330063186e+03 3.6999569594e+02 1.3362074349e+02 5.2035643649e+01 2.1461939313e+01 4.0383857939e-05 3.1255139004e-04 1.6341473495e-03 6.8283224757e-03 2.4124410221e-02 7.2730206154e-02 1.7934429892e-01 3.3059588895e-01 S 2 1.000 8.9835051252e+01 2.6428010844e+01 9.6468652996e-02 9.4117481120e-01 S 1 1.000 9.2822824649e+00 1.0000000000e+00 S 1 1.000 4.0947728533e+00 1.0000000000e+00 S 1 1.000 1.3255349078e+00 1.0000000000e+00 S 1 1.000 5.1877230787e-01 1.0000000000e+00 S 1 1.000 1.9772676454e-01 1.0000000000e+00 S 1 1.000 6.9638535104e-02 1.0000000000e+00 P 5 1.000 1.9115255810e+02 4.5233356739e+01 1.4353465922e+01 5.2422371832e+00 2.0792418599e+00 2.5115697705e-03 2.0039240864e-02 9.3609064762e-02 3.0618127124e-01 6.7810501439e-01 P 1 1.000 8.4282371424e-01 1.0000000000e+00 P 1 1.000 3.3617694891e-01 1.0000000000e+00 P 1 1.000 1.2863997974e-01 1.0000000000e+00 P 1 1.000 4.3598162776e-02 1.0000000000e+00 D 1 1.000 3.7750000000e+00 1.0000000000e+00 D 1 1.000 1.3000000000e+00 1.0000000000e+00 D 1 1.000 4.4400000000e-01 1.0000000000e+00 D 1 1.000 1.2546378695e-01 1.0000000000e+00 F 1 1.000 2.6660000000e+00 1.0000000000e+00 F 1 1.000 8.5900000000e-01 1.0000000000e+00 G 1 1.000 1.8460000000e+00 1.0000000000e+00 5 S 8 1.000 1.1650646908e+05 1.7504349724e+04 3.9934513230e+03 1.1330063186e+03 3.6999569594e+02 1.3362074349e+02 5.2035643649e+01 2.1461939313e+01 4.0383857939e-05 3.1255139004e-04 1.6341473495e-03 6.8283224757e-03 2.4124410221e-02 7.2730206154e-02 1.7934429892e-01 3.3059588895e-01 S 2 1.000 8.9835051252e+01 2.6428010844e+01 9.6468652996e-02 9.4117481120e-01 S 1 1.000 9.2822824649e+00 1.0000000000e+00 S 1 1.000 4.0947728533e+00 1.0000000000e+00 S 1 1.000 1.3255349078e+00 1.0000000000e+00 S 1 1.000 5.1877230787e-01 1.0000000000e+00 S 1 1.000 1.9772676454e-01 1.0000000000e+00 S 1 1.000 6.9638535104e-02 1.0000000000e+00 P 5 1.000 1.9115255810e+02 4.5233356739e+01 1.4353465922e+01 5.2422371832e+00 2.0792418599e+00 2.5115697705e-03 2.0039240864e-02 9.3609064762e-02 3.0618127124e-01 6.7810501439e-01 P 1 1.000 8.4282371424e-01 1.0000000000e+00 P 1 1.000 3.3617694891e-01 1.0000000000e+00 P 1 1.000 1.2863997974e-01 1.0000000000e+00 P 1 1.000 4.3598162776e-02 1.0000000000e+00 D 1 1.000 3.7750000000e+00 1.0000000000e+00 D 1 1.000 1.3000000000e+00 1.0000000000e+00 D 1 1.000 4.4400000000e-01 1.0000000000e+00 D 1 1.000 1.2546378695e-01 1.0000000000e+00 F 1 1.000 2.6660000000e+00 1.0000000000e+00 F 1 1.000 8.5900000000e-01 1.0000000000e+00 G 1 1.000 1.8460000000e+00 1.0000000000e+00 6 S 8 1.000 1.1650646908e+05 1.7504349724e+04 3.9934513230e+03 1.1330063186e+03 3.6999569594e+02 1.3362074349e+02 5.2035643649e+01 2.1461939313e+01 4.0383857939e-05 3.1255139004e-04 1.6341473495e-03 6.8283224757e-03 2.4124410221e-02 7.2730206154e-02 1.7934429892e-01 3.3059588895e-01 S 2 1.000 8.9835051252e+01 2.6428010844e+01 9.6468652996e-02 9.4117481120e-01 S 1 1.000 9.2822824649e+00 1.0000000000e+00 S 1 1.000 4.0947728533e+00 1.0000000000e+00 S 1 1.000 1.3255349078e+00 1.0000000000e+00 S 1 1.000 5.1877230787e-01 1.0000000000e+00 S 1 1.000 1.9772676454e-01 1.0000000000e+00 S 1 1.000 6.9638535104e-02 1.0000000000e+00 P 5 1.000 1.9115255810e+02 4.5233356739e+01 1.4353465922e+01 5.2422371832e+00 2.0792418599e+00 2.5115697705e-03 2.0039240864e-02 9.3609064762e-02 3.0618127124e-01 6.7810501439e-01 P 1 1.000 8.4282371424e-01 1.0000000000e+00 P 1 1.000 3.3617694891e-01 1.0000000000e+00 P 1 1.000 1.2863997974e-01 1.0000000000e+00 P 1 1.000 4.3598162776e-02 1.0000000000e+00 D 1 1.000 3.7750000000e+00 1.0000000000e+00 D 1 1.000 1.3000000000e+00 1.0000000000e+00 D 1 1.000 4.4400000000e-01 1.0000000000e+00 D 1 1.000 1.2546378695e-01 1.0000000000e+00 F 1 1.000 2.6660000000e+00 1.0000000000e+00 F 1 1.000 8.5900000000e-01 1.0000000000e+00 G 1 1.000 1.8460000000e+00 1.0000000000e+00 7 S 8 1.000 1.1650646908e+05 1.7504349724e+04 3.9934513230e+03 1.1330063186e+03 3.6999569594e+02 1.3362074349e+02 5.2035643649e+01 2.1461939313e+01 4.0383857939e-05 3.1255139004e-04 1.6341473495e-03 6.8283224757e-03 2.4124410221e-02 7.2730206154e-02 1.7934429892e-01 3.3059588895e-01 S 2 1.000 8.9835051252e+01 2.6428010844e+01 9.6468652996e-02 9.4117481120e-01 S 1 1.000 9.2822824649e+00 1.0000000000e+00 S 1 1.000 4.0947728533e+00 1.0000000000e+00 S 1 1.000 1.3255349078e+00 1.0000000000e+00 S 1 1.000 5.1877230787e-01 1.0000000000e+00 S 1 1.000 1.9772676454e-01 1.0000000000e+00 S 1 1.000 6.9638535104e-02 1.0000000000e+00 P 5 1.000 1.9115255810e+02 4.5233356739e+01 1.4353465922e+01 5.2422371832e+00 2.0792418599e+00 2.5115697705e-03 2.0039240864e-02 9.3609064762e-02 3.0618127124e-01 6.7810501439e-01 P 1 1.000 8.4282371424e-01 1.0000000000e+00 P 1 1.000 3.3617694891e-01 1.0000000000e+00 P 1 1.000 1.2863997974e-01 1.0000000000e+00 P 1 1.000 4.3598162776e-02 1.0000000000e+00 D 1 1.000 3.7750000000e+00 1.0000000000e+00 D 1 1.000 1.3000000000e+00 1.0000000000e+00 D 1 1.000 4.4400000000e-01 1.0000000000e+00 D 1 1.000 1.2546378695e-01 1.0000000000e+00 F 1 1.000 2.6660000000e+00 1.0000000000e+00 F 1 1.000 8.5900000000e-01 1.0000000000e+00 G 1 1.000 1.8460000000e+00 1.0000000000e+00 8 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 9 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 10 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 11 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 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1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 51 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 52 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 53 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 54 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 55 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 56 S 8 1.000 1.1650646908e+05 1.7504349724e+04 3.9934513230e+03 1.1330063186e+03 3.6999569594e+02 1.3362074349e+02 5.2035643649e+01 2.1461939313e+01 4.0383857939e-05 3.1255139004e-04 1.6341473495e-03 6.8283224757e-03 2.4124410221e-02 7.2730206154e-02 1.7934429892e-01 3.3059588895e-01 S 2 1.000 8.9835051252e+01 2.6428010844e+01 9.6468652996e-02 9.4117481120e-01 S 1 1.000 9.2822824649e+00 1.0000000000e+00 S 1 1.000 4.0947728533e+00 1.0000000000e+00 S 1 1.000 1.3255349078e+00 1.0000000000e+00 S 1 1.000 5.1877230787e-01 1.0000000000e+00 S 1 1.000 1.9772676454e-01 1.0000000000e+00 S 1 1.000 6.9638535104e-02 1.0000000000e+00 P 5 1.000 1.9115255810e+02 4.5233356739e+01 1.4353465922e+01 5.2422371832e+00 2.0792418599e+00 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2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 58 S 4 1.000 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.000 5.9853725000e-01 1.0000000000e+00 S 1 1.000 2.1397624000e-01 1.0000000000e+00 S 1 1.000 8.0316286000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 1 72 12 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 4 2 10.2488560 10.7291270 1.9648560 478.23740400 0.38802400 -1.07123200 0.00000000 0.00000000 0.00000000 P - H 2 2 4 4 2 2 8.6834620 7.9169200 9.3792430 8.2442090 1.5966860 1.7102810 101.04681800 212.19776100 0.13264600 0.45310800 -0.40791400 -0.56181700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - H 2 2 4 4 2 2 5.1895570 5.2532290 5.9378710 5.7129060 1.0148560 0.4737120 43.11546700 65.93473200 0.02591200 0.03374100 -0.28057900 -0.08484900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - H 2 2 1.9126080 1.8807400 4.81180100 6.41857400 0.00000000 0.00000000 G - H 2 2 2.7241800 2.7089530 -4.63658500 -5.76728800 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 8 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 8 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 8 No pseudopotential on this center. 39 8 No pseudopotential on this center. 40 8 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 8 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 58 58 58 1.00e+00 60 F Grimme-D3(BJ) -0.0722539865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.2044758 0.1895838 0.1424357 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 72. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2948 2948 2948 2948 2948 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 1 1 -1500.04450569574 -1500.06270714821 -0.018201452473 -1500.11837841068 -0.055671262466 -1500.11838740723 -0.000008996552 -1500.11839337437 -0.000005967133 -1500.11839356108 -0.000000186718 -1500.11839356 6 1.461234305387e+03 -8.627386529490e+03 3.064484994695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3914297249 LenY= 3905419829 Requested convergence on RMS density matrix=1.00D-05 within 200 cycles. Requested convergence on MAX density matrix=1.00D-03. Requested convergence on energy=1.00D-03. Virtual orbitals will be shifted by 0.300 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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