Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF13 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3288,.7518,2.0835;-.8289,.0028,1.6755;.1431,.3704,2.8258;-1.1461,-1.5177,.0978;-.3338,-1.769,-1.3559;-.8663,-1.9412,-2.1334;1.1256,.3766,-1.9459;1.1482,.968,-1.1532;.2257,-.9861,-1.5826;2.0415,.1506,-2.1156;-1.606,-1.2802,.939;-2.5058,-1.059,.6938;1.229,1.8682,.2477;.8885,2.7588,.1515;.6807,1.4512,.9576; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070857/Gau-86679.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070857/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF13/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -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 /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9887 0.9587 1.6661 1.671 1.6841 0.9877 0.958 0.9886 0.9892 1.673 0.9585 1.6671 0.9585 0.9583 0.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 105.4957 110.2165 113.0809 117.3418 110.6547 105.7126 108.9806 105.1334 111.125 110.0862 111.8459 105.9461 113.5942 110.403 105.4774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 2 4 8 9 15 2 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1807 177.8545 178.6055 177.9795 178.4762 177.6549 176.2847 181.6762 176.7596 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 15 -105.7812 136.8982 15.7361 -101.5844 -5.8603 115.9489 112.172 -126.0187 11.2775 126.8139 138.5913 -105.8722 -136.7673 -17.2791 -16.62 102.8682 -122.2199 -3.5457 119.9206 -121.4052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 175 A 170 A 260 175 207.4827287192 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 7.07D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 27 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00093 0.00239 0.00378 0.00516 0.01120 0.01276 0.01420 0.01803 0.01914 0.01963 0.02377 0.02507 0.02680 0.03490 0.03557 0.06125 0.06504 0.07660 0.07858 0.08260 0.08974 0.09264 0.09471 0.10740 0.11728 0.12360 0.15627 0.16165 0.47482 0.48466 0.48563 0.49706 0.50031 0.55803 0.55857 0.55896 0.56019 0.57320 -1.26485895e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86430 1.81658 3.24607 3.24990 3.28193 1.86217 1.81552 1.86453 1.86454 3.25149 1.81675 3.24875 1.81602 1.81626 1.86479 1.85158 1.95556 2.08133 2.18688 1.97107 1.85520 1.95067 1.84755 2.06565 1.96728 2.07723 1.85642 2.10589 1.95069 1.85440 3.07074 3.02489 3.06376 3.07481 3.05862 3.13168 3.16627 3.09101 3.15953 3.12488 -2.04789 2.05424 0.23304 -1.94801 -0.29625 2.01220 1.86661 -2.10813 -0.11501 2.02775 2.33235 -1.80807 -2.37391 -0.08290 -0.08264 2.20837 -1.94148 0.24982 2.09938 -1.99250 0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00005 0.00003 -0.00009 -0.00007 -0.00006 -0.00005 -0.00006 -0.00004 -0.00005 -0.00003 -0.00001 0.00002 0.00002 0.00004 0.00005 0.00008 0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00005 0.00003 -0.00009 -0.00007 -0.00006 -0.00005 -0.00006 -0.00004 -0.00005 -0.00003 -0.00001 0.00002 0.00002 0.00004 0.00005 0.00008 0.00004 0.00007 1.86430 1.81658 3.24606 3.24989 3.28191 1.86217 1.81552 1.86453 1.86454 3.25148 1.81675 3.24873 1.81602 1.81626 1.86479 1.85159 1.95557 2.08135 2.18689 1.97107 1.85521 1.95068 1.84755 2.06566 1.96730 2.07724 1.85642 2.10590 1.95071 1.85440 3.07072 3.02487 3.06375 3.07482 3.05859 3.13166 3.16628 3.09098 3.15955 3.12487 -2.04786 2.05425 0.23309 -1.94799 -0.29634 2.01212 1.86654 -2.10818 -0.11508 2.02771 2.33230 -1.80810 -2.37392 -0.08288 -0.08263 2.20841 -1.94143 0.24990 2.09942 -1.99243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000014 0.000121 0.000039 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.394242e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9865 0.9613 1.7177 1.7198 1.7367 0.9854 0.9607 0.9867 0.9867 1.7206 0.9614 1.7192 0.961 0.9611 0.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 106.088 112.0451 119.2517 125.2993 112.9338 106.2953 111.7653 105.8569 118.353 112.717 119.0165 106.3651 120.6586 111.7665 106.2492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 5 1 1 5 7 5 2 4 8 9 15 2 4 8 9 11 11 13 7 13 11 11 13 7 7 13 4 1 5 7 13 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.9402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.3136 175.5406 176.1736 175.246 179.432 181.4138 177.1018 181.0275 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 -117.3354 117.6993 13.3525 -111.6128 -16.9738 115.2904 106.9487 -120.7871 -6.5899 116.1815 133.6337 -103.595 -136.0152 -4.7497 -4.7351 126.5303 -111.2384 14.3139 120.2857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0099605498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3288,.7518,2.0835;-.8289,.0028,1.6755;.1431,.3704,2.8258;-1.1461,-1.5177,.0978;-.3338,-1.769,-1.3559;-.8663,-1.9412,-2.1334;1.1256,.3766,-1.9459;1.1482,.968,-1.1532;.2257,-.9861,-1.5826;2.0415,.1506,-2.1156;-1.606,-1.2802,.939;-2.5058,-1.059,.6939;1.229,1.8682,.2477;.8885,2.7588,.1515;.6807,1.4512,.9576; 0.000000 0.988702 0.000000 0.958650 1.550159 0.000000 3.124322 2.213936 3.559272 0.000000 4.264213 3.545885 4.721252 1.684076 0.000000 5.032262 4.276477 5.563796 2.288240 0.958046 0.000000 4.300220 4.132043 4.871726 3.595221 2.661140 3.061928 0.000000 3.564358 3.583553 4.147244 3.606593 3.119077 3.671890 0.989222 0.000000 4.094842 3.564374 4.613039 2.233370 0.988593 1.551822 1.672996 2.203184 0.000000 4.859240 4.757430 5.298045 4.224119 3.147098 3.582126 0.958514 1.546735 2.207610 0.000000 2.658927 1.671019 3.056679 0.987703 2.669059 3.228626 4.304563 4.125217 3.130474 4.968114 0.000000 3.154275 2.214287 3.688458 1.553866 3.069693 3.385216 4.713423 4.568606 3.556454 5.480356 0.958514 0.000000 2.653939 3.122981 3.173201 4.138536 4.271139 4.956953 2.654615 1.667111 3.536005 3.032373 4.292695 4.766135 0.000000 3.040197 3.587115 3.662236 4.736101 4.926139 5.512729 3.182719 2.230788 4.179764 3.643010 4.812079 5.137224 0.958277 0.000000 1.666134 2.211797 2.224263 3.590371 4.092808 4.843168 3.127741 2.215294 3.549652 3.603881 3.562279 4.065031 0.989177 1.550058 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0772,-.8767,-.1168;-1.8864,.0873,-.0087;-2.5316,-.9551,-.9573;-.5253,1.8334,-.0261;1.1452,1.914,-.2232;1.6307,2.4907,.368;2.2012,-.5063,.107;1.4671,-1.1692,.1215;1.5523,1.0192,-.1184;2.753,-.76,-.6345;-1.4919,1.7051,.1315;-1.6613,2.0383,1.0141;.1936,-2.2417,.0361;.0964,-2.7849,.8195;-.6622,-1.7542,-.055; 2.1502354 2.1317642 1.0921751 -19.12581 -19.12486 -19.12463 -19.12453 -19.12447 -1.03211 -1.02128 -1.02077 -1.00269 -1.00190 -0.54608 -0.54150 -0.53951 -0.53826 -0.53731 -0.43830 -0.43413 -0.39305 -0.39075 -0.36373 -0.32776 -0.32436 -0.32303 -0.32272 -0.31796 0.00290 0.03559 0.03830 0.06623 0.06874 0.11114 0.12194 0.12820 0.13074 0.14348 0.15106 0.16385 0.17264 0.18555 0.19946 0.20280 0.20859 0.22444 0.23667 0.24899 0.25571 0.27720 0.27971 0.29959 0.30232 0.30844 0.32560 0.33571 0.35863 0.38157 0.47461 0.48556 0.49031 0.51101 0.52092 0.57570 0.57955 0.58461 0.63374 0.63886 0.87780 0.92715 0.93636 0.95756 0.96263 0.97768 1.02407 1.02683 1.02896 1.03410 1.07689 1.08561 1.09571 1.09820 1.11694 1.22793 1.23509 1.25353 1.27691 1.29479 1.29918 1.31194 1.32308 1.36616 1.38094 1.38793 1.39539 1.40385 1.43919 1.45833 1.56460 1.58978 1.60493 1.62310 1.62889 1.70378 1.75614 1.77012 1.78395 1.80305 2.01337 2.02149 2.02437 2.02993 2.04147 2.28470 2.31403 2.31867 2.33850 2.34591 2.50557 2.54094 2.55322 2.57294 2.58991 2.68484 2.69195 2.72749 2.75585 2.76403 3.09625 3.10003 3.10928 3.11630 3.12334 3.13563 3.14153 3.18596 3.19269 3.20851 3.29984 3.30366 3.31676 3.32436 3.33711 3.62253 3.66860 3.70590 3.73762 3.76170 3.88846 3.89677 3.90381 3.91486 3.92803 4.95982 4.97256 4.98109 4.98933 5.00115 5.35608 5.36202 5.40467 5.40701 5.43146 5.66737 5.67279 5.67647 5.68079 5.68333 49.86106 49.86387 49.91734 49.91965 49.93586 1-A. 0.4440 0.0902 1.1056 1.1948 -31.7158 -30.8866 -30.6854 1.5467 -0.6425 4.6333 -0.6199 0.2093 0.4106 1.5467 -0.6425 4.6333 9.3008 3.1286 1.5513 7.3778 0.7441 -15.4380 -6.2174 -1.9714 25.7429 -2.7259 -524.5924 -506.9950 -39.1966 4.1976 -9.5901 24.4292 0.7286 -0.3201 6.2428 -172.3303 -83.3566 -84.9380 39.6490 3.8451 -4.4109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2761,.7454,2.1182;-.7848,-.0087,1.7365;.1621,.4017,2.9017;-1.2468,-1.5107,.0726;-.4918,-1.6991,-1.48;-.9546,-1.858,-2.3068;1.3095,.2754,-1.9019;1.2636,.942,-1.176;.1797,-1.0011,-1.6682;2.2397,.0507,-1.9938;-1.5954,-1.3202,.9745;-2.5527,-1.2935,.8947;1.1543,1.9827,.1881;.8069,2.8742,.0978;.653,1.5646,.9281; 0.000000 0.986547 0.000000 0.961291 1.556587 0.000000 3.196355 2.288578 3.694051 0.000000 4.355369 3.645362 4.903073 1.736722 0.000000 5.178634 4.449269 5.786292 2.422295 0.960732 0.000000 4.347020 4.207689 4.940374 3.691028 2.705786 3.137043 0.000000 3.641592 3.685431 4.258266 3.725224 3.185843 3.746876 0.986672 0.000000 4.194660 3.675165 4.780417 2.307632 0.986669 1.558356 1.720615 2.278828 0.000000 4.870409 4.802728 5.329706 4.343262 3.284313 3.734188 0.961381 1.554394 2.335788 0.000000 2.704718 1.719775 3.125391 0.985417 2.717670 3.386175 4.388369 4.232746 3.199437 5.039621 0.000000 3.291938 2.341893 3.777810 1.558269 3.170327 3.622420 5.019848 4.883604 3.757641 5.754758 0.960998 0.000000 2.702309 3.181761 3.293608 4.240584 4.364374 5.042044 2.703148 1.719163 3.646747 3.109887 4.369044 4.997467 0.000000 3.128423 3.678378 3.793602 4.842094 5.009124 5.592673 3.317424 2.358896 4.304681 3.794766 4.912534 5.412189 0.961124 0.000000 1.717748 2.279485 2.342755 3.714598 4.214363 4.976148 3.178351 2.277608 3.680687 3.653378 3.657770 4.294863 0.986805 1.558307 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0238,2.2819,-.1716;.8063,1.7565,-.0804;.0708,2.7909,-.9816;1.9566,-.2186,.0346;1.3575,-1.8467,-.0452;1.645,-2.5722,.5152;-1.3478,-1.858,-.0967;-1.697,-.9455,.0415;.3723,-1.8929,-.0743;-1.8013,-2.198,-.8732;2.1859,.7394,.0606;2.7766,.8563,.8095;-2.1808,.6967,.1984;-2.6306,1.0015,.9912;-1.4262,1.3159,.0537; 2.0624622 2.0504652 1.0495787 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 1.74672062e-01 3.54685185e-02 4.34986339e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 0.000544196 0.001632611 -0.000892985 -0.000763292 -0.001425365 0.000535832 0.000894020 -0.000886291 0.003501671 -0.000238692 -0.000904769 -0.001210108 0.000191093 -0.001182264 0.002305968 -0.001392810 -0.001469409 -0.003140278 -0.002022562 -0.001039593 -0.000444668 0.000979199 0.001060304 0.000569570 0.000418620 0.001015597 -0.001452409 0.003689562 -0.000144247 -0.001564866 0.001115354 0.000355426 0.002281410 -0.003369309 -0.000299943 -0.000611070 0.001228559 -0.001183874 -0.001325150 -0.000460838 0.003925481 0.000162600 -0.000813099 0.000546337 0.001284485 0.003925481 0.001577972 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366845105031 -382.366845742492 -0.000000637461 -382.366845738042 0.000000004451 -382.366845755443 -0.000000017401 -382.366845755596 -0.000000000153 -382.366845755609 -0.000000000013 -382.366845755613 -0.000000000004 -382.366845756 7 3.811502476219e+02 -1.312673851846e+03 3.452234873555e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5109.600S Fri Apr 21 23:19:55 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.705509 0.441216 0.266227 0.449307 -0.705264 0.266079 -0.685374 0.426045 0.428306 0.261482 -0.703489 0.260048 -0.696913 0.264242 0.433597 0.00000 -19.12470 -19.12348 -19.12318 -19.12293 -19.12240 -1.02563 -1.01662 -1.01578 -1.00089 -0.99992 -0.54495 -0.54001 -0.53799 -0.53412 -0.53264 -0.43303 -0.43027 -0.38856 -0.38680 -0.35898 -0.32622 -0.32196 -0.32096 -0.32024 -0.31513 0.00580 0.03659 0.03848 0.06572 0.06739 0.11461 0.12290 0.12704 0.12922 0.14406 0.14968 0.16058 0.17323 0.18703 0.20398 0.20571 0.21203 0.22792 0.23638 0.24425 0.24997 0.27674 0.28238 0.29031 0.29552 0.29878 0.30917 0.33034 0.34973 0.37128 0.48622 0.48942 0.49585 0.50884 0.51226 0.56620 0.59174 0.59486 0.62647 0.63244 0.89005 0.93748 0.94669 0.95731 0.97113 0.98627 1.02619 1.02941 1.03243 1.03775 1.07320 1.07684 1.07787 1.08365 1.11757 1.23871 1.25897 1.26900 1.28800 1.29461 1.29736 1.30148 1.32621 1.35682 1.36036 1.36695 1.39346 1.41480 1.42574 1.45408 1.54147 1.58395 1.59813 1.61325 1.61935 1.70382 1.74850 1.76246 1.77835 1.80662 2.01713 2.02409 2.02682 2.02774 2.03318 2.30704 2.30849 2.31544 2.31653 2.32806 2.45955 2.49092 2.49483 2.50126 2.50785 2.67781 2.68339 2.70046 2.73405 2.73795 3.10294 3.10876 3.11252 3.11657 3.12261 3.13713 3.14002 3.17898 3.18435 3.20346 3.29682 3.30633 3.31280 3.31386 3.32178 3.65105 3.68832 3.70613 3.72610 3.74777 3.88303 3.88876 3.89502 3.90709 3.91182 4.95040 4.97093 4.97520 4.97780 4.98774 5.37672 5.38168 5.38833 5.39290 5.40527 5.65069 5.65656 5.65974 5.67047 5.67578 49.85579 49.85930 49.90859 49.91082 49.92362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700648 0.432438 0.268535 0.436771 -0.705828 0.270984 -0.693492 0.428622 0.430881 0.266000 -0.700424 0.266830 -0.701493 0.268869 0.431956 -0.00000 6.65787199e-02 -7.52771835e-02 3.69795257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1692 -0.1913 0.9399 0.9740 -30.0290 -29.2477 -30.0668 -0.7585 4.5884 -1.1370 -0.2478 0.5334 -0.2856 -0.7585 4.5884 -1.1370 4.0935 -8.5697 0.3484 4.5657 -1.4650 22.1843 -3.5206 4.0103 -10.4631 -12.7694 -531.3804 -517.3051 -39.7926 0.9120 21.4855 -18.3625 -38.7536 2.7765 -0.8529 -167.3244 -81.8006 -82.5414 26.5507 27.2694 2.7840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -382.3668458 1.373E-9 2.045E-5 2.7155354,-3.0191272,0.3035918,0.9476733,1.1855044,1.4811688 C01 [X(H10O5)] -0.3011106 0.1322309 -0.1967112 -0.000028005 -0.000035877 0.000022198 -0.000002549 0.000029674 -0.000010695 0.000020587 0.000012016 0.000009152 0.000030804 -0.000003066 0.000005887 0.000020456 -0.000024908 -0.000049483 -0.000038247 -0.000007158 -0.000007344 0.000011404 0.000014802 -0.000023326 -0.000016564 -0.000013644 -0.000002809 0.000001993 0.000013234 0.000043160 0.000022207 -0.000004603 0.000000831 -0.000031851 0.000001203 -0.000005361 -0.000015279 -0.000010310 0.000010220 -0.000011711 0.000021558 0.000020526 -0.000001770 0.000016181 -0.000016797 0.000038525 -0.000009104 0.000003840 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2761,.7454,2.1182;-.7848,-.0087,1.7365;.1621,.4017,2.9017;-1.2468,-1.5107,.0726;-.4918,-1.6991,-1.48;-.9546,-1.858,-2.3068;1.3095,.2754,-1.9019;1.2636,.942,-1.176;.1797,-1.0011,-1.6682;2.2397,.0507,-1.9938;-1.5954,-1.3202,.9745;-2.5527,-1.2935,.8947;1.1543,1.9827,.1881;.8069,2.8742,.0978;.653,1.5646,.9281; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF13 gas EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2761,.7454,2.1182;-.7848,-.0087,1.7365;.1621,.4017,2.9017;-1.2468,-1.5107,.0726;-.4918,-1.6991,-1.48;-.9546,-1.858,-2.3068;1.3095,.2754,-1.9019;1.2636,.942,-1.176;.1797,-1.0011,-1.6682;2.2397,.0507,-1.9938;-1.5954,-1.3202,.9745;-2.5527,-1.2935,.8947;1.1543,1.9827,.1881;.8069,2.8742,.0978;.653,1.5646,.9281; Optimization 5H2O-solo/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9865 0.9613 1.7177 1.7198 1.7367 0.9854 0.9607 0.9867 0.9867 1.7206 0.9614 1.7192 0.961 0.9611 0.9868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 106.088 112.0451 119.2517 125.2993 112.9338 106.2953 111.7653 105.8569 118.353 112.717 119.0165 106.3651 120.6586 111.7665 106.2492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 2 4 8 9 15 2 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.9402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.3136 175.5406 176.1736 175.246 179.432 181.4138 177.1018 181.0275 179.0424 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 15 -117.3354 117.6993 13.3525 -111.6128 -16.9738 115.2904 106.9487 -120.7871 -6.5899 116.1815 133.6337 -103.595 -136.0152 -4.7497 -4.7351 126.5303 -111.2384 14.3139 120.2857 -114.1621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00012 0.00060 0.00119 0.00165 0.00255 0.00325 0.00417 0.00778 0.00841 0.01025 0.01206 0.01472 0.01579 0.01694 0.01783 0.02027 0.02104 0.02211 0.02369 0.02380 0.02395 0.02541 0.02657 0.02708 0.06912 0.07187 0.07222 0.07354 0.07869 0.43965 0.44103 0.45138 0.45813 0.46155 0.54212 0.54256 0.54309 0.54335 0.54442 Angle between quadratic step and forces= 81.43 degrees. 1 2 3 0.01163768 0.00010149 0.00000000 0.00009235 0.00001382 0.00001382 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86430 1.81658 3.24607 3.24990 3.28193 1.86217 1.81552 1.86453 1.86454 3.25149 1.81675 3.24875 1.81602 1.81626 1.86479 1.85158 1.95556 2.08133 2.18688 1.97107 1.85520 1.95067 1.84755 2.06565 1.96728 2.07723 1.85642 2.10589 1.95069 1.85440 3.07074 3.02489 3.06376 3.07481 3.05862 3.13168 3.16627 3.09101 3.15953 3.12488 -2.04789 2.05424 0.23304 -1.94801 -0.29625 2.01220 1.86661 -2.10813 -0.11501 2.02775 2.33235 -1.80807 -2.37391 -0.08290 -0.08264 2.20837 -1.94148 0.24982 2.09938 -1.99250 0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00003 0.00166 0.00150 0.00201 0.00002 0.00010 -0.00004 -0.00009 0.00098 0.00002 0.00132 -0.00004 0.00003 -0.00009 -0.00011 -0.00047 -0.00220 -0.00450 -0.00428 -0.00067 0.00103 0.00034 0.00151 0.00254 0.00590 0.00057 -0.00086 -0.00056 0.00015 -0.00017 0.00108 0.00022 0.00159 -0.00074 -0.00293 -0.00051 0.00132 0.00185 0.00058 -0.00809 -0.01768 -0.01238 -0.02198 0.00026 -0.00128 -0.00240 -0.00394 -0.01621 -0.01290 -0.02864 -0.02532 0.03337 0.04429 0.02047 0.03139 0.00927 0.00784 0.00605 0.00463 -0.00020 0.00003 0.00166 0.00150 0.00201 0.00002 0.00010 -0.00004 -0.00009 0.00098 0.00002 0.00132 -0.00004 0.00003 -0.00009 -0.00011 -0.00048 -0.00220 -0.00453 -0.00433 -0.00071 0.00101 0.00034 0.00151 0.00251 0.00590 0.00054 -0.00085 -0.00056 0.00015 -0.00018 0.00106 0.00020 0.00157 -0.00074 -0.00293 -0.00053 0.00132 0.00187 0.00059 -0.00808 -0.01770 -0.01238 -0.02200 0.00026 -0.00128 -0.00240 -0.00394 -0.01621 -0.01290 -0.02864 -0.02532 0.03337 0.04427 0.02048 0.03138 0.00927 0.00785 0.00605 0.00463 1.86410 1.81661 3.24773 3.25140 3.28393 1.86219 1.81562 1.86449 1.86445 3.25247 1.81677 3.25007 1.81599 1.81629 1.86470 1.85148 1.95508 2.07913 2.18236 1.96674 1.85450 1.95168 1.84790 2.06716 1.96979 2.08313 1.85696 2.10504 1.95013 1.85455 3.07055 3.02595 3.06397 3.07638 3.05788 3.12875 3.16574 3.09233 3.16139 3.12547 -2.05597 2.03654 0.22066 -1.97001 -0.29599 2.01092 1.86421 -2.11207 -0.13123 2.01485 2.30371 -1.83340 -2.34054 -0.03863 -0.06216 2.23975 -1.93221 0.25767 2.10543 -1.98788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000014 0.044857 0.011639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.243882e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.9427700183 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0094989055 0.000000 0.986547 0.000000 0.961291 1.556587 0.000000 3.196355 2.288578 3.694051 0.000000 4.355369 3.645362 4.903073 1.736722 0.000000 5.178634 4.449269 5.786292 2.422295 0.960732 0.000000 4.347020 4.207689 4.940374 3.691028 2.705786 3.137043 0.000000 3.641592 3.685431 4.258266 3.725224 3.185843 3.746876 0.986672 0.000000 4.194660 3.675165 4.780417 2.307632 0.986669 1.558356 1.720615 2.278828 0.000000 4.870409 4.802728 5.329706 4.343262 3.284313 3.734188 0.961381 1.554394 2.335788 0.000000 2.704718 1.719775 3.125391 0.985417 2.717670 3.386175 4.388369 4.232746 3.199437 5.039621 0.000000 3.291938 2.341893 3.777810 1.558269 3.170327 3.622420 5.019848 4.883604 3.757641 5.754758 0.960998 0.000000 2.702309 3.181761 3.293608 4.240584 4.364374 5.042044 2.703148 1.719163 3.646747 3.109887 4.369044 4.997467 0.000000 3.128423 3.678378 3.793602 4.842094 5.009124 5.592673 3.317424 2.358896 4.304681 3.794766 4.912534 5.412189 0.961124 0.000000 1.717748 2.279485 2.342755 3.714598 4.214363 4.976148 3.178351 2.277608 3.680687 3.653378 3.657770 4.294863 0.986805 1.558307 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0238,2.2819,-.1716;.8063,1.7565,-.0804;.0708,2.7909,-.9816;1.9566,-.2186,.0346;1.3575,-1.8467,-.0452;1.645,-2.5722,.5152;-1.3478,-1.858,-.0967;-1.697,-.9455,.0415;.3723,-1.8929,-.0743;-1.8013,-2.198,-.8732;2.1859,.7394,.0606;2.7766,.8563,.8095;-2.1808,.6967,.1984;-2.6306,1.0015,.9912;-1.4262,1.3159,.0537; 2.0624622 2.0504652 1.0495787 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. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366845755614 -382.366845756 1 3.811502486004e+02 -1.312673853563e+03 3.452234880938e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.14D+01 1.19D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.19D+00 1.68D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.21D-03 1.31D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.19D-05 8.16D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.65D-08 1.79D-05. 23 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.60D-11 6.95D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.14D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 251 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.088 -0.115 46.876 0.646 -0.048 37.297 51.383 -0.214 51.389 1.252 -0.325 46.812 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1678.300S Fri Apr 21 23:27:02 2023 -19.12470 -19.12348 -19.12318 -19.12293 -19.12240 -1.02563 -1.01662 -1.01578 -1.00089 -0.99992 -0.54495 -0.54001 -0.53799 -0.53412 -0.53264 -0.43303 -0.43027 -0.38856 -0.38680 -0.35898 -0.32622 -0.32196 -0.32096 -0.32024 -0.31513 0.00580 0.03659 0.03848 0.06572 0.06739 0.11461 0.12290 0.12704 0.12922 0.14406 0.14968 0.16058 0.17323 0.18703 0.20398 0.20571 0.21203 0.22792 0.23638 0.24425 0.24997 0.27674 0.28238 0.29031 0.29552 0.29878 0.30917 0.33034 0.34973 0.37128 0.48622 0.48942 0.49585 0.50884 0.51226 0.56620 0.59174 0.59486 0.62647 0.63244 0.89005 0.93748 0.94669 0.95731 0.97113 0.98627 1.02619 1.02941 1.03243 1.03775 1.07320 1.07684 1.07787 1.08365 1.11757 1.23871 1.25897 1.26900 1.28800 1.29461 1.29736 1.30148 1.32621 1.35682 1.36036 1.36695 1.39346 1.41480 1.42574 1.45408 1.54147 1.58395 1.59813 1.61325 1.61935 1.70382 1.74850 1.76246 1.77835 1.80662 2.01713 2.02409 2.02682 2.02774 2.03318 2.30704 2.30849 2.31544 2.31653 2.32806 2.45955 2.49092 2.49483 2.50126 2.50785 2.67781 2.68339 2.70046 2.73405 2.73795 3.10294 3.10876 3.11252 3.11657 3.12261 3.13713 3.14002 3.17898 3.18435 3.20346 3.29682 3.30633 3.31280 3.31386 3.32178 3.65105 3.68832 3.70613 3.72610 3.74777 3.88303 3.88876 3.89502 3.90709 3.91182 4.95040 4.97093 4.97520 4.97780 4.98774 5.37672 5.38168 5.38833 5.39290 5.40527 5.65069 5.65656 5.65974 5.67047 5.67578 49.85579 49.85930 49.90859 49.91082 49.92362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700648 0.432438 0.268535 0.436771 -0.705828 0.270984 -0.693492 0.428622 0.430881 0.266000 -0.700424 0.266830 -0.701493 0.268869 0.431955 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.000324 -0.003962 0.001130 0.003177 -0.000669 -0.00000 6.65786267e-02 -7.52772922e-02 3.69795253e-01 4.70878387e+01 -1.15219275e-01 4.68761960e+01 6.46344410e-01 -4.82476506e-02 3.72967711e+01 -3.6889 -3.3500 -0.0007 0.0005 0.0006 0.5488 25.0783 46.4788 70.8315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0715 46.4775 70.8315 75.3828 184.5454 188.8093 201.5570 233.3875 246.5048 250.0007 275.1309 308.9974 313.4592 315.5672 429.0926 447.1556 473.7104 487.8147 554.4855 749.4698 836.4930 896.5174 920.2150 1027.2692 1641.3683 1652.1748 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0.474943 8 0.147983e+01 0.170211 0.391926 9 0.143752e+01 0.157614 0.362919 10 0.142707e+01 0.154447 0.355626 11 0.136071e+01 0.133765 0.308004 12 0.129052e+01 0.110765 0.255047 13 0.128258e+01 0.108086 0.248877 14 0.127893e+01 0.106846 0.246021 15 0.114430e+01 0.058539 0.134792 16 0.113068e+01 0.053339 0.122818 17 0.111318e+01 0.046566 0.107223 18 0.110495e+01 0.043344 0.099804 19 0.107395e+01 0.030982 0.071339 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.411947e+06 5.614841 12.928650 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1692 -0.1913 0.9399 0.9740 -30.0290 -29.2477 -30.0668 -0.7585 4.5884 -1.1370 -0.2478 0.5334 -0.2856 -0.7585 4.5884 -1.1370 4.0935 -8.5697 0.3484 4.5657 -1.4650 22.1843 -3.5206 4.0103 -10.4631 -12.7694 -531.3804 -517.3051 -39.7926 0.9120 21.4855 -18.3625 -38.7536 2.7765 -0.8529 -167.3244 -81.8006 -82.5414 26.5507 27.2694 2.7840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -382.3668458 8.421E-10 2.045E-5 0.1237882 0.1363277 -382.230518 -382.2295738 -382.2815455 2.7155359,-3.0191279,0.303592,0.9476736,1.1855047,1.4811687 C01 [X(H10O5)] -0.3011106 0.1322309 -0.1967113 -0.7761868 -0.2143009 0.0821464 -0.2215887 -0.7449828 -0.1447711 0.0785684 -0.0977838 -0.7857887 0.4888764 0.2708032 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-0.0347984 0.2695426 -0.6413658 -0.2095146 0.0815419 -0.1654974 -0.7261676 -0.0090545 0.0925035 0.010357 -0.9418852 0.28181 0.0995898 0.0310634 0.0548002 0.2364176 -0.0002416 0.0395254 -0.0351687 0.2801423 0.4271948 0.2100865 -0.2036757 0.2186633 0.4458327 -0.276725 -0.2225751 -0.2640444 0.6368217 42.3634777|4.2240405|43.438395|-2.4784402|2.2929019|45.4589332 -0.000028007 -0.000035873 0.000022199 -0.000002551 0.000029669 -0.000010700 0.000020589 0.000012014 0.000009157 0.000030807 -0.000003064 0.000005881 0.000020453 -0.000024921 -0.000049467 -0.000038256 -0.000007160 -0.000007355 0.000011400 0.000014798 -0.000023328 -0.000016564 -0.000013643 -0.000002806 0.000002008 0.000013253 0.000043159 0.000022208 -0.000004604 0.000000831 -0.000031845 0.000001201 -0.000005356 -0.000015286 -0.000010308 0.000010219 -0.000011726 0.000021559 0.000020533 -0.000001766 0.000016171 -0.000016793 0.000038536 -0.000009093 0.000003826 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2761,.7454,2.1182;-.7848,-.0087,1.7365;.1621,.4017,2.9017;-1.2468,-1.5107,.0726;-.4918,-1.6991,-1.48;-.9546,-1.858,-2.3068;1.3095,.2754,-1.9019;1.2636,.942,-1.176;.1797,-1.0011,-1.6682;2.2397,.0507,-1.9938;-1.5954,-1.3202,.9745;-2.5527,-1.2935,.8947;1.1543,1.9827,.1881;.8069,2.8742,.0978;.653,1.5646,.9281; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2761,.7454,2.1182;-.7848,-.0087,1.7365;.1621,.4017,2.9017;-1.2468,-1.5107,.0726;-.4918,-1.6991,-1.48;-.9546,-1.858,-2.3068;1.3095,.2754,-1.9019;1.2636,.942,-1.176;.1797,-1.0011,-1.6682;2.2397,.0507,-1.9938;-1.5954,-1.3202,.9745;-2.5527,-1.2935,.8947;1.1543,1.9827,.1881;.8069,2.8742,.0978;.653,1.5646,.9281; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.9427700183 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0094989055 0.000000 0.986547 0.000000 0.961291 1.556587 0.000000 3.196355 2.288578 3.694051 0.000000 4.355369 3.645362 4.903073 1.736722 0.000000 5.178634 4.449269 5.786292 2.422295 0.960732 0.000000 4.347020 4.207689 4.940374 3.691028 2.705786 3.137043 0.000000 3.641592 3.685431 4.258266 3.725224 3.185843 3.746876 0.986672 0.000000 4.194660 3.675165 4.780417 2.307632 0.986669 1.558356 1.720615 2.278828 0.000000 4.870409 4.802728 5.329706 4.343262 3.284313 3.734188 0.961381 1.554394 2.335788 0.000000 2.704718 1.719775 3.125391 0.985417 2.717670 3.386175 4.388369 4.232746 3.199437 5.039621 0.000000 3.291938 2.341893 3.777810 1.558269 3.170327 3.622420 5.019848 4.883604 3.757641 5.754758 0.960998 0.000000 2.702309 3.181761 3.293608 4.240584 4.364374 5.042044 2.703148 1.719163 3.646747 3.109887 4.369044 4.997467 0.000000 3.128423 3.678378 3.793602 4.842094 5.009124 5.592673 3.317424 2.358896 4.304681 3.794766 4.912534 5.412189 0.961124 0.000000 1.717748 2.279485 2.342755 3.714598 4.214363 4.976148 3.178351 2.277608 3.680687 3.653378 3.657770 4.294863 0.986805 1.558307 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0238,2.2819,-.1716;.8063,1.7565,-.0804;.0708,2.7909,-.9816;1.9566,-.2186,.0346;1.3575,-1.8467,-.0452;1.645,-2.5722,.5152;-1.3478,-1.858,-.0967;-1.697,-.9455,.0415;.3723,-1.8929,-.0743;-1.8013,-2.198,-.8732;2.1859,.7394,.0606;2.7766,.8563,.8095;-2.1808,.6967,.1984;-2.6306,1.0015,.9912;-1.4262,1.3159,.0537; 2.0624622 2.0504652 1.0495787 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. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366845755613 -382.366845756 1 3.811502471070e+02 -1.312673853095e+03 3.452234891199e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT37.400S Fri Apr 21 23:27:13 2023 -19.12470 -19.12348 -19.12318 -19.12293 -19.12240 -1.02563 -1.01662 -1.01578 -1.00089 -0.99992 -0.54495 -0.54001 -0.53799 -0.53412 -0.53264 -0.43303 -0.43027 -0.38856 -0.38680 -0.35898 -0.32622 -0.32196 -0.32096 -0.32024 -0.31513 0.00580 0.03659 0.03848 0.06572 0.06739 0.11461 0.12290 0.12704 0.12922 0.14406 0.14968 0.16058 0.17323 0.18703 0.20398 0.20571 0.21203 0.22792 0.23638 0.24425 0.24997 0.27674 0.28238 0.29031 0.29552 0.29878 0.30917 0.33034 0.34973 0.37128 0.48622 0.48942 0.49585 0.50884 0.51226 0.56620 0.59174 0.59486 0.62647 0.63244 0.89005 0.93748 0.94669 0.95731 0.97113 0.98627 1.02619 1.02941 1.03243 1.03775 1.07320 1.07684 1.07787 1.08365 1.11757 1.23871 1.25897 1.26900 1.28800 1.29461 1.29736 1.30148 1.32621 1.35682 1.36036 1.36695 1.39346 1.41480 1.42574 1.45408 1.54147 1.58395 1.59813 1.61325 1.61935 1.70382 1.74850 1.76246 1.77835 1.80662 2.01713 2.02409 2.02682 2.02774 2.03318 2.30704 2.30849 2.31544 2.31653 2.32806 2.45955 2.49092 2.49483 2.50126 2.50785 2.67781 2.68339 2.70046 2.73405 2.73795 3.10294 3.10876 3.11252 3.11657 3.12261 3.13713 3.14002 3.17898 3.18435 3.20346 3.29682 3.30633 3.31280 3.31386 3.32178 3.65105 3.68832 3.70613 3.72610 3.74777 3.88303 3.88876 3.89502 3.90709 3.91182 4.95040 4.97093 4.97520 4.97780 4.98774 5.37672 5.38168 5.38833 5.39290 5.40527 5.65069 5.65656 5.65974 5.67047 5.67578 49.85579 49.85930 49.90859 49.91082 49.92362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700648 0.432438 0.268534 0.436771 -0.705828 0.270984 -0.693492 0.428622 0.430881 0.266000 -0.700424 0.266830 -0.701493 0.268869 0.431956 -0.00000 0.1692 -0.1913 0.9399 0.9740 -30.0290 -29.2477 -30.0668 -0.7585 4.5884 -1.1370 -0.2478 0.5334 -0.2856 -0.7585 4.5884 -1.1370 4.0935 -8.5697 0.3484 4.5657 -1.4650 22.1843 -3.5206 4.0103 -10.4631 -12.7694 -531.3804 -517.3051 -39.7926 0.9120 21.4855 -18.3625 -38.7536 2.7765 -0.8529 -167.3244 -81.8006 -82.5414 26.5507 27.2694 2.7840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-solo/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668458 RMSD=1.296e-09 Dipole=-0.3011107,0.1322309,-0.1967111 Quadrupole=2.7155351,-3.0191267,0.3035916,0.9476729,1.1855045,1.4811688 PG=C01 [X(H10O5)] 0 -0.2761320235 0.7454231407 2.1182221395 0 -0.784820471 -0.0087481193 1.7364666318 0 0.1621124599 0.4016921751 2.9017214036 0 -1.246833312 -1.5106841459 0.0726397335 0 -0.491763187 -1.6991294781 -1.4799584532 0 -0.9545740716 -1.8579540652 -2.3067514262 0 1.3094912741 0.2753875179 -1.9019085032 0 1.2636354056 0.9420358837 -1.1759620138 0 0.1796859751 -1.0011077197 -1.6682048087 0 2.2397082155 0.0506538339 -1.9938004019 0 -1.5953681758 -1.3202357476 0.9744710555 0 -2.5526775289 -1.2935043472 0.8947147578 0 1.1543355512 1.9826828082 0.1880863278 0 0.8068730724 2.8742371408 0.0977565855 0 0.6529516085 1.5645846085 0.9280807334 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2761,.7454,2.1182;-.7848,-.0087,1.7365;.1621,.4017,2.9017;-1.2468,-1.5107,.0726;-.4918,-1.6991,-1.48;-.9546,-1.858,-2.3068;1.3095,.2754,-1.9019;1.2636,.942,-1.176;.1797,-1.0011,-1.6682;2.2397,.0507,-1.9938;-1.5954,-1.3202,.9745;-2.5527,-1.2935,.8947;1.1543,1.9827,.1881;.8069,2.8742,.0978;.653,1.5646,.9281; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.9427700183 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0094989055 0.000000 0.986547 0.000000 0.961291 1.556587 0.000000 3.196355 2.288578 3.694051 0.000000 4.355369 3.645362 4.903073 1.736722 0.000000 5.178634 4.449269 5.786292 2.422295 0.960732 0.000000 4.347020 4.207689 4.940374 3.691028 2.705786 3.137043 0.000000 3.641592 3.685431 4.258266 3.725224 3.185843 3.746876 0.986672 0.000000 4.194660 3.675165 4.780417 2.307632 0.986669 1.558356 1.720615 2.278828 0.000000 4.870409 4.802728 5.329706 4.343262 3.284313 3.734188 0.961381 1.554394 2.335788 0.000000 2.704718 1.719775 3.125391 0.985417 2.717670 3.386175 4.388369 4.232746 3.199437 5.039621 0.000000 3.291938 2.341893 3.777810 1.558269 3.170327 3.622420 5.019848 4.883604 3.757641 5.754758 0.960998 0.000000 2.702309 3.181761 3.293608 4.240584 4.364374 5.042044 2.703148 1.719163 3.646747 3.109887 4.369044 4.997467 0.000000 3.128423 3.678378 3.793602 4.842094 5.009124 5.592673 3.317424 2.358896 4.304681 3.794766 4.912534 5.412189 0.961124 0.000000 1.717748 2.279485 2.342755 3.714598 4.214363 4.976148 3.178351 2.277608 3.680687 3.653378 3.657770 4.294863 0.986805 1.558307 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0238,2.2819,-.1716;.8063,1.7565,-.0804;.0708,2.7909,-.9816;1.9566,-.2186,.0346;1.3575,-1.8467,-.0452;1.645,-2.5722,.5152;-1.3478,-1.858,-.0967;-1.697,-.9455,.0415;.3723,-1.8929,-.0743;-1.8013,-2.198,-.8732;2.1859,.7394,.0606;2.7766,.8563,.8095;-2.1808,.6967,.1984;-2.6306,1.0015,.9912;-1.4262,1.3159,.0537; 2.0624622 2.0504652 1.0495787 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. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366845755613 -382.366845756 1 3.811502471070e+02 -1.312673853095e+03 3.452234891199e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 1 Singlet-A 7.7137 160.73 0.0289 0.000 25 26 0.66339 25 27 -0.19022 -382.083370750 2 Singlet-A 7.8936 157.07 0.0345 0.000 23 26 0.19996 23 28 0.10160 24 26 0.61326 24 27 0.10726 24 28 0.13142 3 Singlet-A 7.9081 156.78 0.0654 0.000 22 28 -0.10981 23 26 0.62477 23 27 0.12061 24 26 -0.20266 4 Singlet-A 7.9184 156.58 0.0444 0.000 22 26 0.64625 22 27 0.14267 23 28 -0.12528 5 Singlet-A 8.0125 154.74 0.1104 0.000 21 26 0.63105 21 27 -0.16786 25 28 -0.17328 25 30 -0.10701 6 Singlet-A 8.6441 143.43 0.0021 0.000 21 30 0.13549 25 26 0.22669 25 27 0.60935 25 28 -0.14757 7 Singlet-A 8.6859 142.74 0.0037 0.000 20 26 0.25776 21 26 0.19178 21 27 0.18143 22 27 -0.10126 23 27 0.11031 23 28 0.12369 24 28 0.10599 25 27 0.12042 25 28 0.46675 25 30 0.16573 8 Singlet-A 8.7561 141.60 0.0050 0.000 22 26 -0.13791 22 27 0.27269 22 29 -0.14675 23 27 -0.20971 23 29 0.12157 24 26 -0.20370 24 27 0.45225 24 29 -0.12123 25 28 0.12793 9 Singlet-A 8.7652 141.45 0.0051 0.000 21 26 -0.17548 22 26 0.11335 22 27 -0.16119 23 27 0.21231 23 28 0.26832 24 26 -0.12459 24 27 0.19380 24 28 0.33807 24 29 0.11911 24 30 -0.14532 25 28 -0.22391 25 30 -0.12240 10 Singlet-A 8.7934 141.00 0.0041 0.000 22 26 0.12380 22 28 0.34636 22 29 -0.16191 23 26 0.21549 23 27 -0.20107 23 28 0.35196 23 29 -0.18625 24 28 -0.22687 25 28 -0.10191 11 Singlet-A 8.9143 139.08 0.0045 0.000 20 26 0.28014 21 28 -0.10507 22 27 0.18018 22 28 0.17119 23 27 0.41960 23 28 -0.17202 24 27 0.23442 24 28 -0.22174 25 28 -0.10250 12 Singlet-A 8.9330 138.79 0.0228 0.000 20 26 0.19377 21 27 0.27745 22 27 0.39170 24 27 -0.27391 24 28 0.24683 25 28 -0.21956 13 Singlet-A 8.9547 138.46 0.0051 0.000 20 26 -0.13684 21 27 -0.33186 22 27 0.34358 23 27 0.24701 23 28 0.27787 24 27 -0.20849 25 28 0.19276 14 Singlet-A 8.9751 138.14 0.0039 0.000 20 26 0.11806 21 27 -0.30586 22 28 0.37137 23 27 -0.15694 23 28 -0.24627 24 28 0.33526 25 28 0.10573 15 Singlet-A 9.0267 137.35 0.0134 0.000 20 26 0.38531 21 27 -0.20110 21 28 -0.32055 22 28 -0.33342 23 27 -0.17848 16 Singlet-A 9.0724 136.66 0.0078 0.000 20 26 0.31151 21 27 -0.12971 21 28 0.55341 21 30 0.10866 25 27 -0.12888 17 Singlet-A 9.4636 131.01 0.0154 0.000 20 27 -0.12577 21 27 -0.24564 24 29 -0.13951 25 28 -0.15337 25 29 0.17408 25 30 0.53767 18 Singlet-A 9.4976 130.54 0.0017 0.000 22 27 0.17652 22 29 0.21958 22 30 -0.12407 23 27 -0.11023 23 29 -0.32764 24 27 0.14002 24 29 0.38741 24 30 -0.18143 25 29 0.11272 25 30 0.16643 19 Singlet-A 9.5201 130.23 0.0147 0.000 19 26 -0.13075 20 28 0.12544 22 28 0.19738 22 29 0.37155 23 28 0.13296 23 29 0.40480 24 28 -0.13914 24 30 -0.20819 20 Singlet-A 9.5456 129.89 0.0023 0.000 22 29 0.37064 22 30 -0.18418 23 28 0.19127 23 30 0.30467 24 27 0.13282 24 28 0.11335 24 29 -0.14320 24 30 0.30200 25 29 -0.15483 PT1698.400S Fri Apr 21 23:34:19 2023 -19.12470 -19.12348 -19.12318 -19.12293 -19.12240 -1.02563 -1.01662 -1.01578 -1.00089 -0.99992 -0.54495 -0.54001 -0.53799 -0.53412 -0.53264 -0.43303 -0.43027 -0.38856 -0.38680 -0.35898 -0.32622 -0.32196 -0.32096 -0.32024 -0.31513 0.00580 0.03659 0.03848 0.06572 0.06739 0.11461 0.12290 0.12704 0.12922 0.14406 0.14968 0.16058 0.17323 0.18703 0.20398 0.20571 0.21203 0.22792 0.23638 0.24425 0.24997 0.27674 0.28238 0.29031 0.29552 0.29878 0.30917 0.33034 0.34973 0.37128 0.48622 0.48942 0.49585 0.50884 0.51226 0.56620 0.59174 0.59486 0.62647 0.63244 0.89005 0.93748 0.94669 0.95731 0.97113 0.98627 1.02619 1.02941 1.03243 1.03775 1.07320 1.07684 1.07787 1.08365 1.11757 1.23871 1.25897 1.26900 1.28800 1.29461 1.29736 1.30148 1.32621 1.35682 1.36036 1.36695 1.39346 1.41480 1.42574 1.45408 1.54147 1.58395 1.59813 1.61325 1.61935 1.70382 1.74850 1.76246 1.77835 1.80662 2.01713 2.02409 2.02682 2.02774 2.03318 2.30704 2.30849 2.31544 2.31653 2.32806 2.45955 2.49092 2.49483 2.50126 2.50785 2.67781 2.68339 2.70046 2.73405 2.73795 3.10294 3.10876 3.11252 3.11657 3.12261 3.13713 3.14002 3.17898 3.18435 3.20346 3.29682 3.30633 3.31280 3.31386 3.32178 3.65105 3.68832 3.70613 3.72610 3.74777 3.88303 3.88876 3.89502 3.90709 3.91182 4.95040 4.97093 4.97520 4.97780 4.98774 5.37672 5.38168 5.38833 5.39290 5.40527 5.65069 5.65656 5.65974 5.67047 5.67578 49.85579 49.85930 49.90859 49.91082 49.92362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700648 0.432438 0.268534 0.436771 -0.705828 0.270984 -0.693492 0.428622 0.430881 0.266000 -0.700424 0.266830 -0.701493 0.268869 0.431956 -0.00000 0.1692 -0.1913 0.9399 0.9740 -30.0290 -29.2477 -30.0668 -0.7585 4.5884 -1.1370 -0.2478 0.5334 -0.2856 -0.7585 4.5884 -1.1370 4.0935 -8.5697 0.3484 4.5657 -1.4650 22.1843 -3.5206 4.0103 -10.4631 -12.7694 -531.3804 -517.3051 -39.7926 0.9120 21.4855 -18.3625 -38.7536 2.7765 -0.8529 -167.3244 -81.8006 -82.5414 26.5507 27.2694 2.7840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668458 RMSD=1.296e-09 PG=C01 [X(H10O5)] 0 -0.2761320235 0.7454231407 2.1182221395 0 -0.784820471 -0.0087481193 1.7364666318 0 0.1621124599 0.4016921751 2.9017214036 0 -1.246833312 -1.5106841459 0.0726397335 0 -0.491763187 -1.6991294781 -1.4799584532 0 -0.9545740716 -1.8579540652 -2.3067514262 0 1.3094912741 0.2753875179 -1.9019085032 0 1.2636354056 0.9420358837 -1.1759620138 0 0.1796859751 -1.0011077197 -1.6682048087 0 2.2397082155 0.0506538339 -1.9938004019 0 -1.5953681758 -1.3202357476 0.9744710555 0 -2.5526775289 -1.2935043472 0.8947147578 0 1.1543355512 1.9826828082 0.1880863278 0 0.8068730724 2.8742371408 0.0977565855 0 0.6529516085 1.5645846085 0.9280807334 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2761,.7454,2.1182;-.7848,-.0087,1.7365;.1621,.4017,2.9017;-1.2468,-1.5107,.0726;-.4918,-1.6991,-1.48;-.9546,-1.858,-2.3068;1.3095,.2754,-1.9019;1.2636,.942,-1.176;.1797,-1.0011,-1.6682;2.2397,.0507,-1.9938;-1.5954,-1.3202,.9745;-2.5527,-1.2935,.8947;1.1543,1.9827,.1881;.8069,2.8742,.0978;.653,1.5646,.9281; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.9427700183 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0094989055 0.000000 0.986547 0.000000 0.961291 1.556587 0.000000 3.196355 2.288578 3.694051 0.000000 4.355369 3.645362 4.903073 1.736722 0.000000 5.178634 4.449269 5.786292 2.422295 0.960732 0.000000 4.347020 4.207689 4.940374 3.691028 2.705786 3.137043 0.000000 3.641592 3.685431 4.258266 3.725224 3.185843 3.746876 0.986672 0.000000 4.194660 3.675165 4.780417 2.307632 0.986669 1.558356 1.720615 2.278828 0.000000 4.870409 4.802728 5.329706 4.343262 3.284313 3.734188 0.961381 1.554394 2.335788 0.000000 2.704718 1.719775 3.125391 0.985417 2.717670 3.386175 4.388369 4.232746 3.199437 5.039621 0.000000 3.291938 2.341893 3.777810 1.558269 3.170327 3.622420 5.019848 4.883604 3.757641 5.754758 0.960998 0.000000 2.702309 3.181761 3.293608 4.240584 4.364374 5.042044 2.703148 1.719163 3.646747 3.109887 4.369044 4.997467 0.000000 3.128423 3.678378 3.793602 4.842094 5.009124 5.592673 3.317424 2.358896 4.304681 3.794766 4.912534 5.412189 0.961124 0.000000 1.717748 2.279485 2.342755 3.714598 4.214363 4.976148 3.178351 2.277608 3.680687 3.653378 3.657770 4.294863 0.986805 1.558307 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0238,2.2819,-.1716;.8063,1.7565,-.0804;.0708,2.7909,-.9816;1.9566,-.2186,.0346;1.3575,-1.8467,-.0452;1.645,-2.5722,.5152;-1.3478,-1.858,-.0967;-1.697,-.9455,.0415;.3723,-1.8929,-.0743;-1.8013,-2.198,-.8732;2.1859,.7394,.0606;2.7766,.8563,.8095;-2.1808,.6967,.1984;-2.6306,1.0015,.9912;-1.4262,1.3159,.0537; 2.0624622 2.0504652 1.0495787 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. One-electron integral symmetry used in STVInt NBasis= 285 RedAO= T EigKep= 6.06D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.370956436482 -382.382452254600 -0.011495818118 -382.382519817615 -0.000067563015 -382.382553964128 -0.000034146513 -382.382564077734 -0.000010113606 -382.382564136517 -0.000000058783 -382.382564138574 -0.000000002057 -382.382564139507 -0.000000000933 -382.382564139549 -0.000000000043 -382.382564140 9 3.811087687104e+02 -1.312706592458e+03 3.452819884951e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT395.600S Fri Apr 21 23:36:15 2023 -19.12412 -19.12291 -19.12254 -19.12232 -19.12169 -1.02393 -1.01489 -1.01400 -0.99904 -0.99806 -0.54307 -0.53814 -0.53612 -0.53238 -0.53083 -0.43274 -0.42994 -0.38851 -0.38674 -0.35935 -0.32612 -0.32180 -0.32104 -0.32033 -0.31526 0.00477 0.03543 0.03734 0.06434 0.06644 0.11429 0.12356 0.12675 0.12868 0.14265 0.14849 0.15948 0.17191 0.18585 0.20085 0.20366 0.20695 0.22528 0.23489 0.24249 0.24803 0.26941 0.27453 0.28809 0.29239 0.29554 0.30370 0.32320 0.34390 0.36332 0.46515 0.47205 0.47675 0.48947 0.49339 0.52577 0.55786 0.56113 0.57618 0.58696 0.58798 0.60663 0.61451 0.63637 0.66377 0.69576 0.70008 0.71542 0.76763 0.77910 0.79024 0.80217 0.81237 0.82035 0.83646 0.84828 0.85231 0.86792 0.86985 0.89097 0.91270 0.93193 0.94166 0.94476 0.95498 1.00176 1.01404 1.02849 1.03443 1.05339 1.08019 1.08709 1.10020 1.11636 1.12232 1.13328 1.13497 1.14652 1.14947 1.15927 1.18209 1.19166 1.19474 1.20496 1.25228 1.26526 1.28181 1.29549 1.30836 1.33199 1.36207 1.38473 1.44083 1.47891 1.48785 1.49623 1.52021 1.55865 1.56593 1.57991 1.59055 1.60466 1.65076 1.67866 1.70617 1.75654 1.80747 1.86765 1.88412 1.89326 2.16780 2.17645 2.18666 2.20837 2.21385 2.67904 2.69746 2.70287 2.72692 2.75053 2.76647 2.77302 2.83124 2.83991 2.87734 3.02797 3.11299 3.13200 3.14057 3.15249 3.16351 3.16488 3.20647 3.28538 3.29038 3.31357 3.32653 3.33090 3.33702 3.35429 3.39020 3.40911 3.41762 3.42340 3.43042 3.51487 3.51706 3.53429 3.53945 3.54974 3.75868 3.77084 3.79307 3.79848 3.82549 3.98113 3.99222 3.99668 4.01431 4.01736 4.12415 4.14686 4.18877 4.21194 4.25676 4.27632 4.28291 4.30651 4.31922 4.35047 4.63196 4.63959 4.64755 4.64958 4.65451 4.81268 4.82390 4.84452 4.84545 4.87885 5.08117 5.08913 5.10273 5.11110 5.11288 5.12219 5.14662 5.17478 5.19216 5.20173 5.25188 5.25718 5.26509 5.26876 5.27770 5.37847 5.38815 5.39069 5.41800 5.42864 5.46526 5.48157 5.48644 5.50218 5.50930 5.54588 5.57821 5.58309 5.58697 5.59179 5.59672 5.61957 5.63025 5.70368 5.70737 5.78178 5.78428 5.79948 5.85698 5.86844 6.92352 6.93128 6.97548 6.99117 7.00273 7.00345 7.00917 7.04747 7.06284 7.09053 14.36604 14.37184 14.37562 14.37976 14.38112 14.39196 14.40549 14.40973 14.41981 14.42442 14.43649 14.43807 14.44652 14.45486 14.46995 14.65437 14.65641 14.65785 14.66406 14.66996 15.06357 15.06554 15.06733 15.06921 15.07829 49.98982 49.99951 50.01303 50.01746 50.01867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.712564 0.481785 0.231011 0.467222 -0.696901 0.225321 -0.709745 0.478834 0.474073 0.230995 -0.696542 0.226454 -0.710635 0.229760 0.480933 -0.00000 0.1596 -0.1698 0.8618 0.8927 -29.7657 -29.0401 -29.9691 -0.7084 4.3131 -1.0783 -0.1741 0.5515 -0.3775 -0.7084 4.3131 -1.0783 3.9181 -8.2097 0.2920 4.3626 -1.3846 21.1654 -3.4067 3.9225 -9.9736 -12.2877 -529.3216 -515.5253 -39.3705 0.9890 20.4873 -17.7648 -37.8680 2.5721 -0.7597 -166.9929 -81.3399 -82.1692 25.9629 26.2921 2.7813 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 5H2O-solo/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825641 RMSD=3.489e-09 Dipole=-0.2776299,0.1207384,-0.178067 Quadrupole=2.527588,-2.8395948,0.3120069,0.9453925,1.0831928,1.4117719 PG=C01 [X(H10O5)] 0 -0.2761320235 0.7454231407 2.1182221395 0 -0.784820471 -0.0087481193 1.7364666318 0 0.1621124599 0.4016921751 2.9017214036 0 -1.246833312 -1.5106841459 0.0726397335 0 -0.491763187 -1.6991294781 -1.4799584532 0 -0.9545740716 -1.8579540652 -2.3067514262 0 1.3094912741 0.2753875179 -1.9019085032 0 1.2636354056 0.9420358837 -1.1759620138 0 0.1796859751 -1.0011077197 -1.6682048087 0 2.2397082155 0.0506538339 -1.9938004019 0 -1.5953681758 -1.3202357476 0.9744710555 0 -2.5526775289 -1.2935043472 0.8947147578 0 1.1543355512 1.9826828082 0.1880863278 0 0.8068730724 2.8742371408 0.0977565855 0 0.6529516085 1.5645846085 0.9280807334