Gaussian 16 7-Dec-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen SP #P# PBEPBE/GEN 5D 7F # 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 376.1931999999997 -4 1 AuxInfo=1/0/N:11,12,18,17,13,14,16,15,25,19,23,21,50,20,24,22,7,8,10,9,51,52,1,2,5,6,3,4/E:(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)/CRV:13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:52O1O1O1O1O1O1NNNNCCCCCCCCCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHC3O1O1/rB:;;;;;;;;;s7;s8s11;s8;s9s13;s9;s10s15;s10;s7s17;s8;s1s2s19;s9;s3s4s21;s10;s5s6s23;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;s17;s17;s25;s25;s18;s18;s19;s19;s21;s21;s25;s50;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/marcof/5472868/DOTA_fromZr-DOTA_conf2/Gau-2074524.inp" -scrdir="/cluster/work/users/marcof/5472868/DOTA_fromZr-DOTA_conf2/" MEM=30000MB NPROCSHARED=32 LINDAWORKERS=cib53-6:1 CHK=DOTA_fromZr-DOTA_conf2 #P # PBEPBE/GEN 5D 7F # NOSYMM # GFINPUT # INT=ULTRAFINE # EMPIRICALDI 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,8=11,11=2,24=10,25=1,30=1,70=32201,72=1,74=1009,75=-5,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/9=2/1 5/5=2,6=5,7=200,10=300,38=1,53=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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 16 16 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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. NBasis= 2412 RedAO= T EigKep= 2.30D-06 NBF= 2412 NBsUse= 2412 1.00D-06 EigRej= -1.00D+00 NBFU= 2412 (5D, 7F) 1 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 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 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 8 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 9 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 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1.000 1.8460000000e+00 1.0000000000e+00 52 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 52 52 52 1.00e+00 60 F Grimme-D3(BJ) -0.0878963873 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 376.1931999999997 AuxInfo=1/0/N:11,12,18,17,13,14,16,15,25,19,23,21,50,20,24,22,7,8,10,9,51,52,1,2,5,6,3,4/E:(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)/CRV:13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1/rA:52O1O1O1O1O1O1NNNNCCCCCCCCCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHC3O1O1/rB:;;;;;;;;;s7;s8s11;s8;s9s13;s9;s10s15;s10;s7s17;s8;s1s2s19;s9;s3s4s21;s10;s5s6s23;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;s17;s17;s25;s25;s18;s18;s19;s19;s21;s21;s25;s50;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2083847 0.1875214 0.1579647 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= 2865 2865 2865 2865 2865 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1443.64514098483 -1444.21076003862 -0.565619053783 -1444.46637424934 -0.255614210722 -1444.53428762189 -0.067913372553 -1444.55255174153 -0.018264119634 -1444.55439794176 -0.001846200234 -1444.55460707887 -0.000209137114 -1444.55462959048 -0.000022511605 -1444.55462959 8 1.438664229582e+03 -9.761000132583e+03 3.746396115921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3932160000 LenX= 3914476766 LenY= 3905688506 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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2.14850 2.15633 2.15855 2.16215 2.16664 2.17520 2.17592 2.17858 2.18304 2.18935 2.19005 2.19837 2.20078 2.20395 2.20498 2.21211 2.21321 2.21537 2.21728 2.21949 2.22566 2.23035 2.23591 2.23613 2.23800 2.24095 2.25034 2.25355 2.25425 2.25608 2.26035 2.26550 2.26853 2.28070 2.28133 2.28180 2.28660 2.29061 2.29085 2.29292 2.29978 2.30515 2.30878 2.31272 2.32061 2.32127 2.32732 2.32894 2.33100 2.33532 2.34037 2.34506 2.34810 2.35373 2.35889 2.36139 2.36612 2.36738 2.36997 2.37120 2.37619 2.38032 2.38241 2.38533 2.38715 2.38891 2.39502 2.40276 2.40375 2.40842 2.41236 2.41453 2.41891 2.42389 2.42773 2.43555 2.43728 2.44720 2.45119 2.45340 2.45938 2.46745 2.46829 2.47126 2.47128 2.47957 2.48086 2.48250 2.48664 2.48901 2.49440 2.49840 2.49894 2.50289 2.50330 2.50617 2.51157 2.51535 2.52076 2.52497 2.52859 2.53921 2.54089 2.54585 2.54607 2.55404 2.55831 2.56139 2.57169 2.57463 2.57621 2.57966 2.58984 2.59020 2.59552 2.59581 2.59816 2.59909 2.60065 2.60227 2.60764 2.61115 2.61282 2.62477 2.63156 2.63567 2.64556 2.64695 2.65192 2.65308 2.65680 2.66295 2.66936 2.67039 2.67638 2.67951 2.68214 2.68792 2.69019 2.69537 2.69826 2.70010 2.70498 2.71018 2.71591 2.71945 2.72039 2.72462 2.72928 2.73340 2.74203 2.74360 2.74583 2.75114 2.75568 2.75768 2.76763 2.77004 2.77066 2.77691 2.78267 2.78545 2.78746 2.79366 2.79415 2.79943 2.81070 2.81505 2.81601 2.82471 2.82531 2.82937 2.83042 2.83616 2.83754 2.84660 2.84846 2.85591 2.85988 2.86265 2.86598 2.87055 2.87089 2.87252 2.88229 2.88432 2.88911 2.89175 2.90077 2.90676 2.91390 2.92153 2.92470 2.92970 2.93272 2.93538 2.93786 2.94220 2.94476 2.94581 2.95059 2.96094 2.96597 2.97174 2.97545 2.97940 2.97970 2.98283 2.99193 2.99402 3.00209 3.00694 3.00956 3.01376 3.02182 3.02257 3.03196 3.03376 3.03573 3.03754 3.04608 3.04848 3.04956 3.05144 3.05650 3.06539 3.06968 3.07647 3.08193 3.08674 3.09189 3.09220 3.09539 3.09615 3.10250 3.10334 3.10664 3.11561 3.11860 3.12166 3.12995 3.13288 3.13685 3.14019 3.14300 3.15201 3.15603 3.16349 3.16355 3.16865 3.16891 3.17263 3.18312 3.18369 3.18648 3.19331 3.19423 3.19944 3.20708 3.21364 3.21603 3.22465 3.22672 3.22731 3.23576 3.23988 3.24669 3.25509 3.26087 3.26262 3.26670 3.26976 3.27074 3.27959 3.28603 3.29192 3.29588 3.29641 3.30090 3.31221 3.31491 3.31531 3.31633 3.32679 3.33786 3.34564 3.34691 3.35203 3.35758 3.36167 3.36544 3.36893 3.37024 3.37409 3.37479 3.38200 3.38581 3.38762 3.39187 3.39217 3.39680 3.39908 3.41039 3.41518 3.41714 3.42229 3.42642 3.42737 3.43371 3.43586 3.44122 3.44372 3.45411 3.45995 3.46395 3.47051 3.47449 3.47579 3.48432 3.48746 3.49156 3.50456 3.50489 3.50665 3.50893 3.51788 3.51984 3.52221 3.52729 3.53093 3.53905 3.54358 3.54635 3.54662 3.54730 3.56179 3.56282 3.56558 3.57140 3.57356 3.57798 3.57833 3.58510 3.58901 3.59398 3.59608 3.59701 3.60653 3.61684 3.61818 3.62189 3.62654 3.62665 3.62873 3.62900 3.63481 3.64036 3.64963 3.65144 3.65593 3.66122 3.66270 3.67320 3.67353 3.68612 3.68725 3.69006 3.70114 3.70371 3.70866 3.71776 3.71814 3.72805 3.73222 3.73479 3.73523 3.74229 3.74691 3.75327 3.75490 3.75978 3.76743 3.77199 3.78244 3.78313 3.79315 3.79688 3.80160 3.80857 3.81063 3.81653 3.81760 3.82384 3.82750 3.83035 3.83371 3.83722 3.84307 3.85723 3.85960 3.86872 3.86998 3.87995 3.88219 3.88581 3.89180 3.89822 3.90372 3.90555 3.90701 3.91102 3.91647 3.91899 3.92741 3.93192 3.93413 3.93531 3.94424 3.94959 3.95548 3.95777 3.96781 3.97241 3.97378 3.97585 3.98512 3.98671 3.98820 3.99404 3.99507 4.00100 4.00928 4.01581 4.02854 4.03045 4.03085 4.03969 4.04011 4.04600 4.05528 4.05937 4.06208 4.06702 4.07864 4.08148 4.08430 4.08868 4.09269 4.09602 4.11080 4.11085 4.12394 4.12605 4.13631 4.14018 4.14477 4.14847 4.15309 4.16319 4.16752 4.16935 4.17570 4.17982 4.19153 4.19443 4.19788 4.20907 4.21057 4.21978 4.22457 4.22937 4.23238 4.24106 4.25209 4.25344 4.25902 4.26031 4.26687 4.27299 4.27966 4.27970 4.28448 4.29278 4.30082 4.30710 4.31044 4.32097 4.32576 4.32587 4.34458 4.34855 4.35620 4.35631 4.35923 4.36618 4.37205 4.37439 4.37656 4.39146 4.40338 4.40606 4.41434 4.41586 4.42001 4.43101 4.43606 4.44298 4.44858 4.45541 4.45682 4.46334 4.49036 4.49212 4.50549 4.52421 4.52851 4.53330 4.54022 4.54916 4.55386 4.55684 4.57862 4.58248 4.58668 4.58735 4.59850 4.61032 4.61470 4.62166 4.63974 4.65232 4.65582 4.66205 4.66661 4.67336 4.68148 4.69566 4.70042 4.70584 4.71329 4.71613 4.72359 4.73066 4.74113 4.75082 4.75869 4.76789 4.78104 4.78654 4.79584 4.81837 4.82640 4.83426 4.83867 4.83909 4.85337 4.86890 4.87924 4.88721 4.89095 4.91376 4.92044 4.92250 4.92936 4.92969 4.94969 4.96264 4.96803 4.97616 4.98351 4.99969 5.00393 5.02588 5.03453 5.04059 5.04244 5.06411 5.06956 5.08145 5.08726 5.08963 5.10038 5.11018 5.11043 5.11489 5.13115 5.14124 5.14265 5.15006 5.15960 5.16707 5.17298 5.17781 5.18356 5.18415 5.19747 5.21474 5.21643 5.22131 5.22275 5.23180 5.24544 5.24561 5.25054 5.25374 5.25969 5.26895 5.27802 5.27977 5.28637 5.29326 5.29524 5.30098 5.31479 5.32107 5.32870 5.33586 5.34864 5.35156 5.36085 5.36878 5.38605 5.38638 5.39731 5.41341 5.41740 5.43787 5.44115 5.44825 5.46231 5.46950 5.49039 5.49653 5.49767 5.54202 5.55117 5.56145 5.58886 5.59860 5.60303 5.60341 5.61948 5.62432 5.63088 5.63224 5.63929 5.65111 5.65617 5.65755 5.66361 5.66939 5.67405 5.67830 5.68801 5.69975 5.70157 5.70876 5.71170 5.71216 5.71728 5.72197 5.72898 5.73599 5.73921 5.74618 5.75160 5.75354 5.76373 5.77291 5.77663 5.77962 5.77981 5.78368 5.78648 5.78650 5.79243 5.79879 5.80439 5.81572 5.82080 5.82337 5.82602 5.83181 5.83537 5.84238 5.84263 5.85591 5.85891 5.86551 5.87518 5.87742 5.87867 5.88777 5.89030 5.89069 5.89241 5.89259 5.89640 5.90464 5.90543 5.91019 5.92265 5.92813 5.93033 5.94449 5.94757 5.94818 5.95150 5.95941 5.96068 5.96683 5.96975 5.97570 5.97901 5.98363 5.98600 5.99384 5.99507 6.00215 6.00276 6.00903 6.01465 6.01545 6.02385 6.02427 6.02530 6.02955 6.03912 6.04550 6.04723 6.05508 6.05898 6.06130 6.06548 6.06726 6.07121 6.07206 6.07889 6.09218 6.09228 6.09879 6.10632 6.11029 6.11310 6.12263 6.12565 6.12738 6.13220 6.14369 6.15026 6.15137 6.15300 6.15392 6.16017 6.16311 6.16646 6.17192 6.17602 6.17726 6.18286 6.18294 6.19140 6.19267 6.19803 6.20294 6.21472 6.21562 6.21791 6.21999 6.22435 6.22685 6.23554 6.24334 6.24350 6.24836 6.25192 6.25568 6.25593 6.26525 6.26845 6.27815 6.27973 6.28744 6.29038 6.30076 6.31209 6.31478 6.31741 6.31845 6.32048 6.32377 6.33037 6.33645 6.33673 6.34702 6.35294 6.35733 6.36258 6.36887 6.37413 6.37554 6.38200 6.38538 6.38694 6.39818 6.40327 6.40670 6.41109 6.41687 6.42493 6.42776 6.43084 6.44240 6.44444 6.44595 6.44708 6.45348 6.45437 6.46501 6.47289 6.47380 6.47591 6.47822 6.48515 6.49045 6.49440 6.50077 6.50712 6.51085 6.51325 6.52314 6.52353 6.53065 6.53657 6.55157 6.55252 6.55401 6.56251 6.56606 6.57496 6.58083 6.58287 6.58552 6.58989 6.59344 6.59431 6.60238 6.61033 6.61438 6.61751 6.62668 6.63083 6.63203 6.63269 6.63692 6.64279 6.64292 6.64850 6.65692 6.66998 6.67210 6.67330 6.67767 6.68058 6.69059 6.69064 6.69555 6.69688 6.70571 6.70627 6.70999 6.71809 6.72490 6.72538 6.73275 6.73526 6.74595 6.74639 6.75283 6.75635 6.76100 6.76161 6.77553 6.78029 6.78781 6.78894 6.79145 6.79518 6.81322 6.81601 6.82795 6.82850 6.83859 6.83994 6.84589 6.85909 6.86129 6.86212 6.86883 6.87166 6.87778 6.87804 6.87953 6.88510 6.88902 6.89023 6.89886 6.90756 6.91268 6.91719 6.92576 6.92614 6.93377 6.94119 6.94515 6.95831 6.96273 6.97204 6.97317 6.98299 6.98815 6.99447 6.99694 7.00733 7.01584 7.01957 7.03397 7.03657 7.04279 7.04309 7.05373 7.06011 7.06815 7.07413 7.07759 7.07853 7.08937 7.09165 7.09510 7.10342 7.10995 7.11992 7.13635 7.13975 7.14091 7.14255 7.16138 7.17316 7.17696 7.18701 7.19336 7.19947 7.20537 7.21772 7.22555 7.23250 7.23652 7.23688 7.25665 7.26810 7.28283 7.29668 7.29810 7.30416 7.31074 7.31628 7.32222 7.32289 7.33036 7.33396 7.35029 7.35058 7.35607 7.35654 7.37071 7.37757 7.38686 7.39337 7.39798 7.40480 7.41435 7.41623 7.42735 7.43006 7.43576 7.43588 7.44616 7.44817 7.45681 7.45803 7.46167 7.46612 7.47207 7.47555 7.48583 7.48805 7.48812 7.50076 7.51212 7.51620 7.51865 7.52082 7.52781 7.53484 7.54470 7.55174 7.55193 7.56356 7.57527 7.58114 7.58370 7.58956 7.59259 7.59383 7.60676 7.61381 7.61712 7.62172 7.63545 7.63569 7.64274 7.64635 7.64933 7.66309 7.66729 7.66937 7.68064 7.69502 7.70014 7.71581 7.71879 7.72784 7.73426 7.73684 7.75441 7.76337 7.77180 7.77348 7.78171 7.78632 7.79393 7.79813 7.80428 7.81090 7.81510 7.82889 7.83284 7.83663 7.83921 7.85048 7.85364 7.86071 7.86381 7.87592 7.87780 7.88261 7.89389 7.89681 7.89773 7.90250 7.90342 7.92501 7.92987 7.93169 7.93716 7.93832 7.95083 7.95151 7.96537 7.97142 7.97328 7.97514 7.98928 7.99158 8.00592 8.00604 8.01039 8.01324 8.01635 8.02351 8.03085 8.03305 8.04244 8.04611 8.04787 8.04998 8.05210 8.06883 8.07058 8.08027 8.08591 8.08609 8.09456 8.10033 8.10388 8.10790 8.11039 8.11838 8.12193 8.13067 8.14189 8.14435 8.14917 8.14919 8.15612 8.15839 8.16100 8.16120 8.18346 8.18386 8.19086 8.19371 8.19384 8.19695 8.19938 8.21786 8.21840 8.22174 8.23321 8.23954 8.24852 8.25115 8.25868 8.26069 8.26729 8.26941 8.27466 8.29247 8.29747 8.30334 8.30915 8.31238 8.31726 8.32488 8.34450 8.34491 8.35650 8.36189 8.36892 8.37190 8.38418 8.38788 8.39452 8.40785 8.40915 8.41576 8.42696 8.43399 8.44719 8.44772 8.45300 8.45790 8.46534 8.46812 8.47284 8.47866 8.48006 8.48799 8.49639 8.50793 8.51056 8.51488 8.51610 8.52313 8.53203 8.54301 8.54745 8.55033 8.55291 8.55402 8.55471 8.56503 8.56700 8.57206 8.57413 8.59685 8.59689 8.60846 8.61201 8.61521 8.62013 8.62595 8.63108 8.63942 8.64457 8.65200 8.65483 8.65688 8.65743 8.67344 8.67861 8.67901 8.69060 8.70718 8.70904 8.71539 8.72384 8.73860 8.74186 8.75151 8.75588 8.76272 8.76696 8.77188 8.77329 8.78306 8.78769 8.79213 8.79302 8.79362 8.79509 8.79572 8.80033 8.80107 8.80778 8.80898 8.81183 8.82447 8.82522 8.82791 8.83390 8.83644 8.84499 8.84530 8.84761 8.85184 8.85620 8.85717 8.86007 8.86387 8.87257 8.87339 8.87839 8.87860 8.88559 8.88738 8.89052 8.90194 8.90430 8.91515 8.92106 8.92712 8.92776 8.93176 8.93589 8.94749 8.95021 8.95614 8.95880 8.96437 8.96689 8.97345 8.97946 8.97957 8.98560 8.98717 8.98897 8.99471 9.00204 9.00508 9.00719 9.02268 9.02487 9.03041 9.03139 9.03400 9.03723 9.03818 9.04870 9.05042 9.06406 9.06590 9.06815 9.07654 9.08921 9.08989 9.09252 9.09573 9.09978 9.10556 9.11775 9.12988 9.13426 9.13602 9.14014 9.14187 9.14400 9.15219 9.16341 9.17278 9.17595 9.18299 9.19679 9.21058 9.21443 9.21868 9.23764 9.24566 9.24810 9.25710 9.26156 9.27273 9.27682 9.27699 9.29957 9.30012 9.30335 9.31095 9.31720 9.32654 9.33151 9.33477 9.35217 9.35646 9.36392 9.37501 9.37893 9.39113 9.39832 9.40305 9.40350 9.42233 9.42732 9.44204 9.45249 9.45530 9.48830 9.49876 9.50904 9.54087 9.54478 9.55575 9.57449 9.57749 9.59032 9.59216 9.60439 9.61133 9.61797 9.62644 9.64325 9.64544 9.66581 9.67534 9.67785 9.68176 9.69049 9.71326 9.71735 9.73223 9.73814 9.73909 9.75276 9.75943 9.76831 9.76960 9.77302 9.77780 9.78632 9.80185 9.80956 9.81319 9.81668 9.82471 9.83312 9.83614 9.84331 9.85230 9.85977 9.86084 9.86892 9.88270 9.88924 9.89184 9.89483 9.91156 9.91706 9.93051 9.95141 9.95541 9.96965 9.97014 9.97845 9.98271 9.99321 9.99615 10.00231 10.01826 10.02307 10.02584 10.03388 10.03768 10.04698 10.04819 10.05029 10.05939 10.05961 10.06537 10.08057 10.08918 10.09573 10.09620 10.10684 10.11130 10.11397 10.12182 10.12329 10.13415 10.14499 10.14897 10.15727 10.15788 10.16258 10.16930 10.17059 10.18205 10.18973 10.20043 10.20720 10.21556 10.22138 10.23017 10.23315 10.23622 10.23677 10.24041 10.25318 10.26757 10.27394 10.28492 10.28878 10.29166 10.29704 10.30697 10.30809 10.32372 10.32630 10.34491 10.34630 10.35551 10.35738 10.37398 10.37575 10.38666 10.38834 10.39387 10.40492 10.40860 10.41200 10.41290 10.43630 10.43775 10.44544 10.45588 10.48004 10.48075 10.49163 10.50492 10.53939 10.54121 10.55934 10.56205 10.59151 10.59440 10.61136 10.64640 10.68585 10.68815 10.71108 10.72133 10.75040 10.75836 10.77437 10.77450 10.78241 10.79276 10.79386 10.80286 10.81868 10.82901 10.91650 10.91656 10.92518 10.92551 10.97188 10.97359 10.98298 10.98505 11.02622 11.03353 11.07438 11.07909 11.08613 11.09354 11.14455 11.14893 11.19768 11.20816 11.21734 11.22240 11.24308 11.25430 11.25640 11.27043 11.27403 11.27991 11.29524 11.30219 11.31889 11.31996 11.34056 11.34655 11.39139 11.39628 11.42148 11.42454 11.56357 11.56658 11.60248 11.60443 11.78617 11.79323 11.79587 11.81052 11.83272 11.84078 11.87439 11.87617 11.88821 11.89192 11.94440 11.96084 11.98999 11.99575 12.03138 12.05488 12.05606 12.06614 12.07189 12.08277 12.10964 12.11928 12.12799 12.13729 12.13870 12.14684 12.14992 12.16101 12.16189 12.23029 12.23291 12.25279 12.25657 12.26935 12.27815 12.29947 12.33226 12.33699 12.36137 12.36268 12.38119 12.38733 12.46334 12.46900 12.48835 12.49408 12.54404 12.55364 12.58636 12.61839 12.63818 12.65867 12.67189 12.69176 12.75774 12.79424 12.80878 12.82064 12.86833 12.87361 12.96367 12.96641 12.97060 12.97386 13.00855 13.02222 13.02558 13.03386 13.07789 13.08696 13.10938 13.11150 13.12578 13.13092 13.14171 13.15237 13.17664 13.17708 13.19242 13.19494 13.34800 13.35428 13.37224 13.38404 13.77026 13.77079 13.84429 13.86049 14.09211 14.09736 14.11781 14.12245 14.22400 14.26935 14.31847 14.31983 14.37077 14.38247 14.44538 14.46830 28.29675 28.31278 28.37996 28.38563 28.83830 28.84602 28.85969 28.86895 28.91480 28.92137 28.93440 28.94300 28.94814 28.96140 28.98241 28.99771 37.76883 37.84777 37.90879 37.91931 47.84951 47.86668 47.95127 47.97272 48.05694 48.06111 48.12436 48.14034 147.01505 147.03082 147.11614 147.11995 147.61044 147.61976 147.63929 147.64763 147.67878 147.69184 147.69745 147.71742 147.74155 147.76864 147.80006 147.80082 196.74656 196.83594 196.90772 196.91779 252.45104 252.47126 252.56945 252.59381 252.68543 252.69092 252.76040 252.77989 Mulliken charges: 1 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 O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H C O O -0.722711 -0.833609 -0.819361 -0.762823 -0.722754 -0.833549 -0.065434 -0.189839 -0.065396 -0.189857 0.105460 0.137029 0.180775 0.156131 0.105455 0.137029 0.180774 0.156164 0.016043 0.409399 0.085646 0.374428 0.016077 0.409434 0.085652 -0.040848 0.025984 -0.033156 0.016290 0.019377 -0.058934 0.017282 -0.055418 -0.040852 0.025997 -0.033224 0.016341 -0.004949 0.039969 0.019330 -0.058903 -0.008283 0.011456 0.017248 -0.055371 -0.004936 0.040006 0.011501 -0.008301 0.374409 -0.762657 -0.819523 -4.00000 -0.0020 -0.0036 39.1509 39.1509 -274.4581 -283.4833 -251.4816 -16.7395 -0.0072 0.0012 -4.6505 -13.6756 18.3261 -16.7395 -0.0072 0.0012 -0.0485 -0.0783 142.4175 -0.0336 -0.0661 220.4764 0.0173 -0.0112 155.0181 -33.3592 -5988.1367 -5583.8179 -3298.8236 128.7025 -0.1079 -732.1725 -0.0788 -0.2067 -0.0059 -2141.4849 -1902.0912 -1498.4357 0.0446 -0.1192 163.2839 GINC-C53-6 MARCOF 2023-12-07T00:00:00.000+01:00 0 SINGLE POINT - PBEPBE-GD3MBJ-SMDwater_def2-QZVP-QZVPD-SDD -4 1 Version=ES64L-G16RevC.01 HF=-1444.5546296 RMSD=8.049e-06 Dipole=-0.0003686,-0.0009859,16.0868193 Quadrupole=-3.457511,-10.1674695,13.6249805,-12.4453814,-0.0053205,0.0009205 PG=C01 [X(C16H24N4O8)] 0 1.3091 1.6085 -1.1856 0 2.0567 3.7204 -1.0585 0 3.4002 -1.5984 -2.5559 0 1.3468 -1.2078 -1.7357 0 -1.3088 -1.6083 -1.1859 0 -2.0562 -3.7202 -1.0593 0 -2.2255 0.3179 0.6134 0 0.2561 1.6804 1.3523 0 2.2255 -0.3178 0.6137 0 -0.2561 -1.6804 1.3522 0 -2.2165 1.6374 1.3075 0 -0.9886 1.8665 2.1529 0 1.386 1.3612 2.2635 0 2.5804 0.8112 1.516 0 2.2165 -1.6374 1.3076 0 0.9885 -1.8665 2.1529 0 -1.3862 -1.3613 2.2632 0 -2.5805 -0.8112 1.5156 0 0.5314 2.9481 0.6219 0 1.387 2.7712 -0.6159 0 3.2209 -0.4155 -0.4775 0 2.6464 -1.1407 -1.6812 0 -0.5314 -2.948 0.6216 0 -1.3867 -2.7711 -0.6164 0 -3.2207 0.4156 -0.4778 0 -3.1213 1.7351 1.9309 0 -2.276 2.4094 0.5281 0 -1.0196 2.8877 2.567 0 -0.9565 1.186 3.008 0 1.0185 0.649 3.0069 0 1.6903 2.2693 2.8116 0 3.0326 1.5997 0.9018 0 3.3482 0.4941 2.2409 0 3.1212 -1.7351 1.9311 0 2.2761 -2.4094 0.5282 0 1.0195 -2.8878 2.567 0 0.9562 -1.1861 3.008 0 -0.9746 -3.6903 1.3027 0 0.4234 -3.3574 0.258 0 -1.0187 -0.6491 3.0067 0 -1.6905 -2.2694 2.8112 0 -3.4882 -0.5932 -0.8191 0 -4.1429 0.9113 -0.1358 0 -3.0326 -1.5997 0.9012 0 -3.3483 -0.4941 2.2404 0 0.9745 3.6903 1.3031 0 -0.4233 3.3575 0.2581 0 4.143 -0.9112 -0.1354 0 3.4884 0.5934 -0.8186 0 -2.6461 1.141 -1.6814 0 -1.3466 1.2081 -1.7358 0 -3.3999 1.5988 -2.5562