Gaussian 16 GINC-C26-8 MARCOF SINGLE POINT - PBEPBE-GD3MBJ-SMDwater_def2-QZVP-QZVPD-SDD ES64L-G16RevC.01 23-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen SP #P# PBEPBE/GEN 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 0 276.1156 AuxInfo=1/0/N:1,11,3,4,15,16,30,27,24,21,2,12,31,32,28,29,25,26,22,23/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:32CNCCHHHHHHCNHHCCHHHHC3O1O1C3O1O1C3O1O1C3O1O1/rB:s1;s2;s2;s4;s4;s1;s1;s3;s3;s1;s11;s11;s11;s12;s12;s15;s15;s16;s16;s16;s21;s21;s15;s24;s24;s4;s27;s27;s3;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/marcof/5461183/EDTA_4minus_conf0/Gau-1380012.inp" -scrdir="/cluster/work/users/marcof/5461183/EDTA_4minus_conf0/" MEM=30000MB NPROCSHARED=32 LINDAWORKERS=cib26-8:1 CHK=EDTA_4minus_conf0 #P # PBEPBE/GEN 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # GFINPUT # I 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,8=11,11=2,14=-4,24=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 12 14 12 12 1 1 1 1 1 1 12 14 1 1 12 12 1 1 1 1 12 16 16 12 16 16 12 16 16 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 0 2 0 0 1 1 1 1 1 1 0 2 1 1 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 5.6000000 (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. NBasis= 1584 RedAO= T EigKep= 8.87D-06 NBF= 1584 NBsUse= 1584 1.00D-06 EigRej= -1.00D+00 NBFU= 1584 (5D, 7F) 1 S 8 1.000 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.000 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.000 5.2403957464e+00 1.0000000000e+00 S 1 1.000 2.2905022379e+00 1.0000000000e+00 S 1 1.000 6.9673283006e-01 1.0000000000e+00 S 1 1.000 2.7599337363e-01 1.0000000000e+00 S 1 1.000 1.0739884389e-01 1.0000000000e+00 P 5 1.000 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.000 4.6050725555e-01 1.0000000000e+00 P 1 1.000 1.8937530913e-01 1.0000000000e+00 P 1 1.000 7.5983791611e-02 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 2 S 8 1.000 9.0726889210e+04 1.3590528801e+04 3.0929883781e+03 8.7599876362e+02 2.8574469982e+02 1.0311913417e+02 4.0128556777e+01 1.6528095704e+01 3.9257887368e-05 3.0513316455e-04 1.6000560446e-03 6.6982937306e-03 2.3690078765e-02 7.1455405268e-02 1.7632774876e-01 3.2677592815e-01 S 2 1.000 6.9390960983e+01 2.0428200596e+01 8.0052094386e-02 7.8268063538e-01 S 1 1.000 7.1292587972e+00 1.0000000000e+00 S 1 1.000 3.1324304893e+00 1.0000000000e+00 S 1 1.000 9.8755778723e-01 1.0000000000e+00 S 1 1.000 3.8765721307e-01 1.0000000000e+00 S 1 1.000 1.4909883075e-01 1.0000000000e+00 S 1 1.000 6.2151630318e-02 1.0000000000e+00 P 5 1.000 1.5005742670e+02 3.5491599483e+01 1.1247864223e+01 4.0900305195e+00 1.6220573146e+00 -8.6216165986e-04 -6.8571273236e-03 -3.1795688855e-02 -1.0537396822e-01 -2.4519708041e-01 P 1 1.000 6.6442261530e-01 1.0000000000e+00 P 1 1.000 2.7099770070e-01 1.0000000000e+00 P 1 1.000 1.0688749984e-01 1.0000000000e+00 D 1 1.000 2.8370000000e+00 1.0000000000e+00 D 1 1.000 9.6800000000e-01 1.0000000000e+00 D 1 1.000 3.3500000000e-01 1.0000000000e+00 D 1 1.000 1.0825280010e-01 1.0000000000e+00 F 1 1.000 2.0270000000e+00 1.0000000000e+00 F 1 1.000 6.8500000000e-01 1.0000000000e+00 G 1 1.000 1.4270000000e+00 1.0000000000e+00 3 S 8 1.000 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.000 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.000 5.2403957464e+00 1.0000000000e+00 S 1 1.000 2.2905022379e+00 1.0000000000e+00 S 1 1.000 6.9673283006e-01 1.0000000000e+00 S 1 1.000 2.7599337363e-01 1.0000000000e+00 S 1 1.000 1.0739884389e-01 1.0000000000e+00 P 5 1.000 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.000 4.6050725555e-01 1.0000000000e+00 P 1 1.000 1.8937530913e-01 1.0000000000e+00 P 1 1.000 7.5983791611e-02 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 4 S 8 1.000 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.000 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.000 5.2403957464e+00 1.0000000000e+00 S 1 1.000 2.2905022379e+00 1.0000000000e+00 S 1 1.000 6.9673283006e-01 1.0000000000e+00 S 1 1.000 2.7599337363e-01 1.0000000000e+00 S 1 1.000 1.0739884389e-01 1.0000000000e+00 P 5 1.000 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.000 4.6050725555e-01 1.0000000000e+00 P 1 1.000 1.8937530913e-01 1.0000000000e+00 P 1 1.000 7.5983791611e-02 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 5 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 6 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 7 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 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 8 1.000 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.000 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.000 5.2403957464e+00 1.0000000000e+00 S 1 1.000 2.2905022379e+00 1.0000000000e+00 S 1 1.000 6.9673283006e-01 1.0000000000e+00 S 1 1.000 2.7599337363e-01 1.0000000000e+00 S 1 1.000 1.0739884389e-01 1.0000000000e+00 P 5 1.000 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.000 4.6050725555e-01 1.0000000000e+00 P 1 1.000 1.8937530913e-01 1.0000000000e+00 P 1 1.000 7.5983791611e-02 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 12 S 8 1.000 9.0726889210e+04 1.3590528801e+04 3.0929883781e+03 8.7599876362e+02 2.8574469982e+02 1.0311913417e+02 4.0128556777e+01 1.6528095704e+01 3.9257887368e-05 3.0513316455e-04 1.6000560446e-03 6.6982937306e-03 2.3690078765e-02 7.1455405268e-02 1.7632774876e-01 3.2677592815e-01 S 2 1.000 6.9390960983e+01 2.0428200596e+01 8.0052094386e-02 7.8268063538e-01 S 1 1.000 7.1292587972e+00 1.0000000000e+00 S 1 1.000 3.1324304893e+00 1.0000000000e+00 S 1 1.000 9.8755778723e-01 1.0000000000e+00 S 1 1.000 3.8765721307e-01 1.0000000000e+00 S 1 1.000 1.4909883075e-01 1.0000000000e+00 S 1 1.000 6.2151630318e-02 1.0000000000e+00 P 5 1.000 1.5005742670e+02 3.5491599483e+01 1.1247864223e+01 4.0900305195e+00 1.6220573146e+00 -8.6216165986e-04 -6.8571273236e-03 -3.1795688855e-02 -1.0537396822e-01 -2.4519708041e-01 P 1 1.000 6.6442261530e-01 1.0000000000e+00 P 1 1.000 2.7099770070e-01 1.0000000000e+00 P 1 1.000 1.0688749984e-01 1.0000000000e+00 D 1 1.000 2.8370000000e+00 1.0000000000e+00 D 1 1.000 9.6800000000e-01 1.0000000000e+00 D 1 1.000 3.3500000000e-01 1.0000000000e+00 D 1 1.000 1.0825280010e-01 1.0000000000e+00 F 1 1.000 2.0270000000e+00 1.0000000000e+00 F 1 1.000 6.8500000000e-01 1.0000000000e+00 G 1 1.000 1.4270000000e+00 1.0000000000e+00 13 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 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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 30 S 8 1.000 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.000 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.000 5.2403957464e+00 1.0000000000e+00 S 1 1.000 2.2905022379e+00 1.0000000000e+00 S 1 1.000 6.9673283006e-01 1.0000000000e+00 S 1 1.000 2.7599337363e-01 1.0000000000e+00 S 1 1.000 1.0739884389e-01 1.0000000000e+00 P 5 1.000 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.000 4.6050725555e-01 1.0000000000e+00 P 1 1.000 1.8937530913e-01 1.0000000000e+00 P 1 1.000 7.5983791611e-02 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 31 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 32 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 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 32 32 32 1.00e+00 60 F Grimme-D3(BJ) -0.0440902487 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.467991 0.000000 2.418783 1.459175 0.000000 2.458738 1.463122 2.436839 0.000000 2.766528 2.099385 3.362343 1.100055 0.000000 3.384402 2.082309 2.592466 1.101276 1.751257 0.000000 1.107872 2.149450 2.732891 2.819759 3.283688 3.787505 0.000000 1.101542 2.073632 2.582177 3.373617 3.708735 4.151320 1.772928 0.000000 2.517735 2.080854 1.103290 3.367041 4.166786 3.629153 2.866692 2.194091 0.000000 2.824924 2.147537 1.106363 2.723787 3.774241 2.921052 2.691362 3.125109 1.764216 0.000000 1.528518 2.497327 3.791264 2.956015 2.658195 3.959597 2.155686 2.158527 3.953319 4.249270 0.000000 2.477569 3.780468 4.882753 4.368155 4.093746 5.398671 2.756770 2.661732 4.797143 5.251265 1.467843 0.000000 2.163192 2.846980 4.195091 2.745197 2.273451 3.791681 2.444426 3.064918 4.589199 4.481151 1.100099 2.078193 0.000000 2.163762 2.648164 4.008606 3.098234 2.579280 3.916251 3.068771 2.577497 4.175327 4.690294 1.107519 2.147964 1.771200 0.000000 3.138706 4.360309 5.300175 5.252616 5.014130 6.174430 3.638544 2.797756 4.948592 5.841737 2.438563 1.458698 3.338558 2.625881 0.000000 3.741519 4.926093 6.144346 5.186527 4.692753 6.231637 3.880652 4.096264 6.179916 6.444398 2.454521 1.459534 2.485090 2.962332 2.422408 0.000000 2.730289 3.822544 4.564520 4.945924 4.879156 5.770681 3.366518 2.067179 4.070472 5.191007 2.541255 2.090428 3.605741 2.636314 1.101770 3.359772 0.000000 3.814515 4.825600 5.879671 5.621724 5.204777 6.470480 4.483943 3.540102 5.584629 6.544724 2.863742 2.139300 3.691309 2.639854 1.106954 2.677839 1.763821 0.000000 3.857207 4.953592 6.171187 4.952230 4.472798 6.016656 3.775840 4.445905 6.360107 6.317885 2.674670 2.089841 2.261491 3.360881 3.360697 1.102436 4.169313 3.715493 0.000000 4.489361 5.795799 6.905846 6.166019 5.747893 7.229579 4.501747 4.675865 6.820163 7.153147 3.380880 2.085713 3.508315 3.926818 2.644865 1.100762 3.676517 2.973850 1.758868 0.000000 4.685581 5.613315 6.967284 5.722684 4.975083 6.656007 5.067068 5.054760 7.072900 7.416900 3.189612 2.614430 3.133177 3.184626 3.145789 1.549922 4.090112 2.804925 2.134811 2.142862 0.000000 4.590018 5.278516 6.662758 5.421059 4.588223 6.227361 5.221568 4.904968 6.780904 7.272810 3.108718 2.946702 3.216503 2.663618 3.193695 2.451149 3.927859 2.542437 3.087005 3.187833 1.268602 0.000000 5.858111 6.797588 8.158279 6.782119 5.992889 7.715126 6.122336 6.263803 8.293940 8.541282 4.376814 3.714132 4.154689 4.431957 4.244635 2.383522 5.259581 3.898358 2.661626 2.565749 1.276741 2.256308 0.000000 4.328227 5.661882 6.415530 6.616509 6.460336 7.568023 4.567397 3.834314 5.906386 6.839982 3.822588 2.552364 4.621590 4.156054 1.541167 3.122029 2.116276 2.150318 4.052035 2.748354 3.960882 4.293973 4.770883 0.000000 5.311357 6.531660 7.232557 7.567605 7.375896 8.450839 5.680302 4.680718 6.624207 7.762946 4.812756 3.659744 5.678257 4.922797 2.378134 4.144204 2.733220 2.509479 5.159125 3.737449 4.654517 4.805841 5.389249 1.276217 0.000000 4.601296 6.039875 6.705897 6.918750 6.854697 7.931813 4.530951 4.212734 6.221981 6.933334 4.228862 2.867088 4.860392 4.830441 2.440756 3.266412 2.985467 3.245939 3.957771 2.641938 4.415071 5.028141 5.058762 1.268802 2.255961 0.000000 3.123124 2.617954 3.229810 1.548718 2.139899 2.136928 2.907768 4.144221 4.165209 2.949210 3.612338 4.803200 3.068415 4.111472 5.945673 5.422382 5.783463 6.468684 4.897901 6.320303 6.153318 6.140958 7.051105 7.147762 8.244697 7.186982 0.000000 4.229663 3.714961 4.411896 2.383671 2.537860 2.694086 4.050367 5.295468 5.392787 4.154204 4.390845 5.561099 3.608379 4.788719 6.797844 5.907394 6.766020 7.212600 5.238958 6.841995 6.443926 6.447177 7.189747 8.031820 9.138286 8.064937 1.276755 0.000000 3.130741 2.952755 3.182006 2.449160 3.203985 3.065086 2.511503 4.023884 3.953571 2.539591 3.922359 4.866572 3.525420 4.652251 5.994335 5.584095 5.789146 6.701984 5.043242 6.327550 6.582282 6.733737 7.468674 6.997262 8.147565 6.851918 1.268841 2.256553 0.000000 3.816157 2.553288 1.541466 3.119505 3.988869 2.681774 4.247389 3.921995 2.120825 2.149142 5.017768 6.220762 5.376398 4.979507 6.532784 7.452346 5.730856 6.959928 7.497483 8.277575 8.095921 7.614151 9.303256 7.715172 8.413405 8.122735 4.054339 5.024503 4.234694 0.000000 4.240083 2.862852 2.440463 3.225630 3.821613 2.575877 4.896405 4.387421 2.994522 3.241458 5.148991 6.446043 5.491597 4.845275 6.692384 7.595379 5.928873 6.922675 7.698687 8.498003 8.001616 7.346099 9.208425 8.001388 8.609999 8.566427 4.447432 5.229526 4.941582 1.268574 0.000000 4.794484 3.663756 2.378064 4.165166 5.125539 3.676767 5.030359 4.820354 2.730841 2.512443 6.120915 7.246124 6.462860 6.182702 7.545423 8.511483 6.695400 8.055660 8.516139 9.281297 9.258579 8.835638 10.458038 8.611128 9.306788 8.924756 4.803196 5.754340 4.757649 1.276139 2.256190 0.000000 0.4431937 0.1590323 0.1371924 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1880 1878 1878 1880 1880 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1099.55020181397 -1099.56379816427 -0.013596350299 -1099.57755169922 -0.013753534956 -1099.57755660361 -0.000004904382 -1099.57755835002 -0.000001746417 -1099.57755857659 -0.000000226566 -1099.57755864410 -0.000000067512 -1099.57755864 7 1.094830146421e+03 -5.750182178190e+03 2.008965846684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3924449576 LenY= 3920629506 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. PT23874.300S 2023-11-23T09:54:54.000+01:00 -18.69372 -18.69341 -18.69328 -13.97223 -13.97194 -9.96144 -9.96116 -9.95931 -9.95924 -9.89111 -9.88993 -9.88986 -9.88983 -9.88967 -9.88744 -0.93152 -0.93130 -0.92965 -0.92959 -0.84679 -0.84624 -0.84545 -0.84532 -0.83080 -0.81844 -0.66637 -0.64073 -0.63845 -0.59923 -0.54777 -0.51110 -0.46476 -0.45651 -0.43888 -0.42841 -0.42477 -0.41587 -0.40880 -0.40102 -0.39273 -0.38476 -0.37609 -0.36777 -0.36443 -0.36173 -0.35947 -0.35335 -0.35079 -0.34724 -0.34666 -0.33992 -0.33133 -0.30863 -0.30130 -0.29469 -0.29434 -0.29114 -0.27523 -0.22177 -0.22107 -0.22083 -0.22059 -0.21913 -0.21844 -0.20440 -0.20262 -0.19549 -0.19441 -0.18977 -0.18942 -0.15941 -0.15807 -0.00239 0.00213 0.00296 0.00443 0.00734 0.01450 0.01927 0.02204 0.02830 0.03351 0.03511 0.04304 0.04470 0.04605 0.05151 0.05268 0.05484 0.05825 0.06835 0.07178 0.07364 0.08048 0.08378 0.08457 0.08840 0.08866 0.09182 0.09390 0.10091 0.10801 0.11111 0.11164 0.12233 0.12580 0.12744 0.12840 0.13513 0.14071 0.14344 0.14534 0.14751 0.14948 0.15945 0.16041 0.16443 0.16873 0.17101 0.17604 0.18215 0.18227 0.18622 0.18907 0.19242 0.19860 0.19937 0.20735 0.21360 0.21784 0.21978 0.22596 0.22907 0.23455 0.23698 0.23911 0.24532 0.24614 0.24838 0.25606 0.25733 0.25909 0.26232 0.26492 0.27031 0.27136 0.27480 0.27581 0.27855 0.28217 0.28529 0.28798 0.28991 0.29198 0.29869 0.30127 0.30510 0.30686 0.31326 0.31721 0.32103 0.32560 0.32706 0.33001 0.33321 0.33692 0.33860 0.34500 0.34765 0.35321 0.35734 0.35822 0.35966 0.36279 0.36542 0.36875 0.37151 0.37191 0.37779 0.38016 0.38178 0.38208 0.38501 0.38964 0.39274 0.40107 0.40172 0.40610 0.40747 0.40761 0.41106 0.41494 0.41669 0.42180 0.42436 0.42924 0.43120 0.43196 0.43754 0.44086 0.44338 0.44773 0.44894 0.45112 0.45836 0.46080 0.46533 0.47347 0.47807 0.47898 0.48066 0.48819 0.49071 0.49654 0.50116 0.50473 0.50832 0.51247 0.51497 0.51669 0.51725 0.52535 0.52566 0.53131 0.53675 0.54376 0.54517 0.54818 0.55122 0.55269 0.55515 0.55779 0.56331 0.56523 0.56845 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