Gaussian 16 GINC-CIBELES20 LAMSABHI Optimization 6Agua-solo CONF14 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2046,-1.952,.5582;-.9874,-2.8838,.6061;-.9922,-1.6749,-.3553;.0891,2.3485,-1.7661;-1.1103,-1.1674,-2.6449;-.1459,-.9257,1.626;-.8864,1.8548,1.1116;-1.81,1.6283,1.2368;2.2171,-.1029,-.2472;1.6933,.6056,-.6479;-.3754,1.1305,1.5714;2.0043,-.8741,-.7774;-.4807,-1.0502,-1.9324;-.3626,-.0836,-1.8242;.0328,1.5209,-1.2872;-.3744,1.7173,-.393;.4355,-.2362,1.9995;1.2092,-.2353,1.4111; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212859/Gau-31884.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212859/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF14 #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 6Agua-solo CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 -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 R16 R17 R18 R19 1 1 1 3 4 5 6 7 7 7 9 9 9 10 11 13 14 15 17 2 3 6 13 15 13 17 8 11 16 10 12 18 15 17 14 15 16 18 0.958 0.978 1.8205 1.7717 0.9578 0.958 0.9762 0.9592 0.9986 1.5952 0.9679 0.9598 1.9451 2.001 1.6457 0.9798 1.7375 1.002 0.9721 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 8 8 11 10 10 12 9 3 3 5 4 4 4 10 10 14 6 6 11 9 1 1 1 7 7 7 9 9 9 10 13 13 13 15 15 15 15 15 15 17 17 17 18 3 6 6 11 16 16 12 18 18 15 5 14 14 10 14 16 14 16 16 11 18 18 17 105.8491 112.7788 105.1832 105.1543 114.3182 101.978 103.853 97.0295 107.5373 156.3728 115.4087 106.5217 106.3858 120.4102 131.0501 107.5 82.2517 98.1517 111.3689 101.1659 104.0702 103.5304 158.2152 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 7 13 7 1 1 7 13 7 3 6 11 14 16 3 6 11 14 16 13 17 17 15 15 13 17 17 15 15 7 4 5 6 1 7 4 5 6 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2474 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 165.7505 166.9925 167.7112 174.2976 175.9479 181.4298 179.1321 174.5118 186.3922 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 6 6 2 2 3 3 8 8 8 11 11 11 8 8 16 16 12 18 10 12 9 9 9 3 3 3 5 5 5 6 11 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 13 13 13 13 13 13 17 17 13 13 13 13 17 17 17 17 15 15 15 15 15 15 17 17 17 17 10 10 18 18 15 15 15 15 15 15 15 15 15 18 18 5 14 5 14 11 18 11 18 4 10 14 4 10 14 6 18 6 18 15 15 17 17 4 14 16 4 10 16 4 10 16 9 9 85.0077 -157.2031 -156.4636 -38.6744 -179.6837 75.7415 66.7254 -37.8494 101.3644 -133.921 -50.9855 -147.1297 -22.4151 60.5205 40.9878 147.0594 -75.7861 30.2855 56.9288 -53.1379 37.2606 -69.7154 -174.1736 -40.6514 69.9578 -158.2607 79.8268 -14.9254 -33.9413 -155.8537 109.3941 57.1591 -48.2465 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|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 210 A 204 A 312 210 300.4598760588 18 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= 204 RedAO= T EigKep= 4.47D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 30 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00081 0.00154 0.00355 0.00479 0.00624 0.00920 0.01050 0.01126 0.01305 0.01369 0.01663 0.01779 0.02148 0.02282 0.02897 0.03617 0.03996 0.04681 0.05022 0.05093 0.05635 0.06452 0.06746 0.06967 0.07946 0.08192 0.08847 0.09230 0.09932 0.10099 0.10493 0.11228 0.12012 0.13940 0.16166 0.44590 0.45677 0.48921 0.50272 0.50531 0.51578 0.52287 0.55510 0.55743 0.55923 0.56014 0.56139 -5.51061378e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 1.81629 1.84768 3.50897 3.45371 1.81661 1.81685 1.84481 1.81629 1.88323 3.12539 1.83598 1.82338 3.64908 3.75215 3.18097 1.85457 3.37218 1.88443 1.84380 1.85858 2.14147 1.84265 1.86054 2.15772 1.79849 1.80073 1.72507 1.88335 2.70304 2.11997 1.92710 1.86070 2.13489 2.27280 1.87280 1.36154 1.74526 1.97445 1.85090 1.80759 1.82328 2.73300 2.97339 2.85104 2.94160 2.90982 3.01582 3.04394 3.19911 3.06022 2.96179 3.31041 1.06970 -3.01741 -2.93846 -0.74239 -3.01818 1.41507 1.18189 -0.66805 1.53965 -2.52662 -1.16146 -2.67877 -0.46185 0.90330 0.95327 2.82464 -1.30032 0.57106 0.95842 -0.97636 0.72665 -1.14115 -2.97068 -0.69647 1.25366 -2.78538 1.42809 -0.21583 -0.37760 -2.44732 2.19195 1.05282 -0.88193 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00018 -0.00009 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00008 -0.00002 -0.00000 0.00022 0.00006 -0.00002 0.00002 -0.00013 -0.00001 -0.00000 -0.00003 -0.00009 0.00000 -0.00005 0.00046 0.00008 0.00001 0.00017 -0.00032 -0.00049 0.00005 -0.00003 0.00002 0.00019 -0.00017 0.00001 0.00002 0.00002 0.00001 0.00020 -0.00002 -0.00024 0.00003 0.00015 -0.00024 0.00008 0.00012 0.00009 0.00029 0.00022 0.00005 0.00008 0.00025 0.00029 0.00027 0.00025 0.00023 -0.00038 -0.00011 -0.00020 0.00007 -0.00076 -0.00059 -0.00061 -0.00044 -0.00027 -0.00029 0.00082 0.00079 0.00022 0.00018 -0.00074 -0.00045 0.00044 0.00044 0.00047 0.00034 0.00034 0.00016 -0.00014 -0.00018 0.00016 -0.00014 -0.00018 0.00004 -0.00009 0.00000 0.00002 0.00024 -0.00012 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00022 -0.00058 0.00006 0.00000 -0.00003 -0.00001 -0.00001 -0.00000 0.00005 0.00009 -0.00008 0.00013 0.00003 0.00008 0.00004 0.00007 0.00023 -0.00022 -0.00018 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00014 -0.00005 0.00010 -0.00000 -0.00022 -0.00002 0.00028 0.00011 0.00006 0.00038 -0.00026 -0.00076 -0.00010 0.00012 0.00003 0.00006 0.00066 0.00049 0.00051 0.00034 -0.00069 -0.00049 -0.00079 -0.00060 0.00010 0.00014 0.00017 0.00002 0.00006 0.00008 0.00021 0.00018 0.00007 0.00003 0.00043 0.00033 -0.00002 -0.00014 -0.00005 -0.00008 -0.00016 0.00015 0.00017 0.00001 -0.00033 -0.00031 -0.00047 -0.00017 -0.00020 0.00000 0.00003 0.00043 -0.00021 0.00000 -0.00000 -0.00002 0.00002 0.00003 0.00012 -0.00000 -0.00001 0.00043 -0.00052 0.00004 0.00002 -0.00016 -0.00002 -0.00001 -0.00003 -0.00004 0.00009 -0.00013 0.00059 0.00012 0.00009 0.00021 -0.00025 -0.00026 -0.00017 -0.00021 0.00000 0.00014 -0.00019 0.00003 0.00003 0.00016 -0.00005 0.00030 -0.00002 -0.00046 0.00002 0.00043 -0.00013 0.00014 0.00049 -0.00016 -0.00047 0.00013 0.00016 0.00011 0.00031 0.00095 0.00076 0.00076 0.00057 -0.00107 -0.00060 -0.00100 -0.00053 -0.00066 -0.00045 -0.00044 -0.00042 -0.00022 -0.00021 0.00104 0.00097 0.00029 0.00022 -0.00030 -0.00012 0.00041 0.00030 0.00043 0.00026 0.00018 0.00031 0.00003 -0.00017 -0.00017 -0.00045 -0.00066 -0.00013 -0.00029 1.81629 1.84771 3.50940 3.45350 1.81661 1.81685 1.84479 1.81631 1.88327 3.12551 1.83597 1.82337 3.64951 3.75163 3.18101 1.85459 3.37202 1.88441 1.84380 1.85855 2.14143 1.84274 1.86041 2.15831 1.79861 1.80082 1.72528 1.88310 2.70278 2.11980 1.92689 1.86070 2.13503 2.27262 1.87283 1.36157 1.74542 1.97440 1.85120 1.80757 1.82282 2.73302 2.97383 2.85091 2.94174 2.91031 3.01566 3.04347 3.19923 3.06039 2.96190 3.31072 1.07065 -3.01665 -2.93770 -0.74181 -3.01925 1.41446 1.18090 -0.66858 1.53900 -2.52707 -1.16190 -2.67919 -0.46207 0.90309 0.95430 2.82561 -1.30003 0.57127 0.95812 -0.97648 0.72706 -1.14085 -2.97025 -0.69622 1.25384 -2.78507 1.42812 -0.21600 -0.37777 -2.44777 2.19130 1.05268 -0.88221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001514 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.471957e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 7 7 7 9 9 9 10 11 13 14 15 17 2 3 6 13 15 13 17 8 11 16 10 12 18 15 17 14 15 16 18 0.9611 0.9778 1.8569 1.8276 0.9613 0.9614 0.9762 0.9611 0.9966 1.6539 0.9716 0.9649 1.931 1.9856 1.6833 0.9814 1.7845 0.9972 0.9757 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 8 8 11 10 10 12 9 3 3 5 4 4 4 10 10 14 6 6 11 9 1 1 1 7 7 7 9 9 9 10 13 13 13 15 15 15 15 15 15 17 17 17 18 3 6 6 11 16 16 12 18 18 15 5 14 14 10 14 16 14 16 16 11 18 18 17 106.4888 122.6974 105.5758 106.6013 123.628 103.0461 103.1744 98.8392 107.9081 154.873 121.4655 110.4145 106.61 122.3203 130.2221 107.3037 78.0105 99.9963 113.1278 106.0489 103.5673 104.4665 156.5892 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 7 13 7 1 1 7 13 3 6 11 14 16 3 6 11 14 13 17 17 15 15 13 17 17 15 7 4 5 6 1 7 4 5 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.3629 -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 = 0.0 163.3523 168.5413 166.7203 172.7938 174.4051 183.2954 175.3379 169.6981 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 6 6 2 2 3 3 8 8 8 11 11 11 8 8 16 16 12 18 10 12 9 9 9 3 3 3 5 5 5 6 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 13 13 13 13 13 13 17 13 13 13 13 17 17 17 17 15 15 15 15 15 15 17 17 17 17 10 10 18 18 15 15 15 15 15 15 15 15 15 18 5 14 5 14 11 18 11 18 4 10 14 4 10 14 6 18 6 18 15 15 17 17 4 14 16 4 10 16 4 10 16 9 61.2892 -172.8847 -168.3616 -42.5356 -172.9287 81.0774 67.7175 -38.2764 88.2157 -144.7644 -66.5469 -153.4821 -26.4622 51.7553 54.6181 161.8402 -74.5029 32.7192 54.9136 -55.9412 41.6338 -65.383 -170.2074 -39.905 71.8292 -159.5904 81.8236 -12.3661 -21.6348 -140.2209 125.5895 60.322 -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|-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) -0.0149620753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2046,-1.952,.5582;-.9874,-2.8838,.6061;-.9922,-1.6749,-.3553;.0891,2.3485,-1.7661;-1.1103,-1.1674,-2.6449;-.1459,-.9257,1.626;-.8864,1.8548,1.1116;-1.8101,1.6283,1.2368;2.2171,-.1029,-.2472;1.6934,.6056,-.6479;-.3753,1.1305,1.5714;2.0043,-.8741,-.7774;-.4807,-1.0502,-1.9324;-.3626,-.0836,-1.8242;.0328,1.5209,-1.2872;-.3744,1.7173,-.393;.4354,-.2362,1.9995;1.2092,-.2353,1.4111; 0.000000 0.957963 0.000000 0.977973 1.544619 0.000000 5.056708 5.844946 4.398559 0.000000 3.299105 3.678324 2.348075 3.817397 0.000000 1.820476 2.362679 2.281041 4.720420 4.385072 0.000000 3.859971 4.766569 3.823890 3.078399 4.826513 2.923063 0.000000 3.694051 4.629676 3.757045 3.625322 4.834612 3.073110 0.959239 0.000000 3.971908 4.327933 3.575301 3.583959 4.237209 3.125740 3.912881 4.627915 0.000000 4.048942 4.575482 3.535311 2.619490 3.871941 3.301324 3.363253 4.107560 0.967891 0.000000 3.349038 4.173850 3.458793 3.583061 4.857750 2.069712 0.998601 1.555047 3.398462 3.079039 0.000000 3.639011 3.860485 3.130207 3.876927 3.643344 3.225315 4.401284 4.986829 0.959826 1.517547 3.898476 0.000000 2.745972 3.172242 1.771736 3.450098 0.958028 3.576277 4.227221 4.357234 3.318943 3.019567 4.128322 2.745883 0.000000 3.142570 3.760077 2.255284 2.474336 1.551568 3.558098 3.556767 3.794148 3.023600 2.466864 3.606143 2.706036 0.979772 0.000000 4.122808 4.901719 3.483121 0.957842 3.221335 3.808509 2.590492 3.127021 2.913675 2.000981 2.913876 3.143662 2.700042 1.737518 0.000000 3.880453 4.748096 3.448249 1.580734 3.732887 3.333810 1.595235 2.173755 3.170236 2.361476 2.050169 3.538564 3.168615 2.300384 1.002018 0.000000 2.776879 3.312993 3.106990 4.580441 4.982653 0.976216 2.628278 3.016686 2.870529 3.049552 1.645743 3.252622 4.118453 3.909065 3.748586 3.193122 0.000000 3.082336 3.533787 3.168428 4.245646 4.764453 1.536003 2.974860 3.552391 1.945126 2.276210 2.098082 2.414524 3.833889 3.600102 3.427699 3.094408 0.972065 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3942,1.7882,-.647;-2.0998,2.2771,-.2219;-1.6685,.8497,-.6247;.9127,-2.7116,-.6698;-2.5796,-1.2484,-1.1548;.1679,1.8507,.2857;2.0508,.1129,-1.1211;1.8363,.5538,-1.9455;.0257,-.665,2.1354;.3141,-1.247,1.4178;1.782,.7543,-.4044;-.9279,-.6289,2.033;-2.0069,-.8833,-.4792;-1.1466,-1.3436,-.5678;.5082,-1.8654,-.4753;1.1346,-1.1515,-.7945;1.0063,1.645,.7416;.7558,.986,1.4108; 1.5489408 1.4859753 1.2511419 -19.14514 -19.14444 -19.13062 -19.12782 -19.12744 -19.10822 -1.04508 -1.03330 -1.02315 -1.01952 -1.01447 -0.99410 -0.57080 -0.55857 -0.54655 -0.53762 -0.53646 -0.52081 -0.44860 -0.43182 -0.40631 -0.40140 -0.39679 -0.37379 -0.34608 -0.34087 -0.33000 -0.32479 -0.32144 -0.30426 -0.00920 0.02865 0.03673 0.04792 0.05735 0.10111 0.10703 0.11390 0.11910 0.13175 0.14566 0.15279 0.15977 0.16523 0.17263 0.18155 0.18570 0.19557 0.21106 0.21794 0.23177 0.23407 0.24765 0.25109 0.25890 0.26420 0.27692 0.27968 0.28382 0.30160 0.32310 0.34557 0.35218 0.39432 0.42139 0.44785 0.48064 0.49685 0.51293 0.52644 0.54127 0.54618 0.55271 0.57076 0.60336 0.60603 0.62330 0.64319 0.89679 0.91175 0.93658 0.96361 0.97830 0.98564 0.99491 1.00691 1.02727 1.03186 1.03613 1.04945 1.05735 1.06564 1.07007 1.09042 1.09725 1.11024 1.20710 1.23768 1.24644 1.26052 1.27137 1.29457 1.30522 1.31600 1.32847 1.36209 1.37934 1.39665 1.42053 1.43583 1.46777 1.47773 1.52351 1.54001 1.55988 1.57809 1.61391 1.63614 1.64286 1.67690 1.68825 1.73101 1.75682 1.76401 1.79472 1.82470 2.00265 2.01596 2.02738 2.03832 2.04991 2.17966 2.23936 2.27556 2.29930 2.33256 2.35348 2.42805 2.47854 2.51492 2.53753 2.55281 2.58161 2.66229 2.67283 2.68997 2.71163 2.75508 2.79307 2.81177 3.06197 3.07055 3.09511 3.10484 3.11398 3.11993 3.13944 3.14186 3.16222 3.17178 3.19339 3.21889 3.29688 3.29938 3.31702 3.32371 3.35016 3.36228 3.64091 3.67736 3.69587 3.71512 3.73525 3.77033 3.89034 3.89755 3.89789 3.90502 3.91822 3.94172 4.96868 4.97581 4.97851 4.99948 5.02045 5.04749 5.35060 5.37330 5.38084 5.40843 5.44132 5.46464 5.64066 5.65079 5.67108 5.67690 5.69406 5.70775 49.86280 49.87213 49.89698 49.90759 49.92192 49.96343 1-A. -3.1957 -2.4422 -2.7692 4.8831 -38.5980 -36.2482 -42.3295 -4.2695 -2.2879 3.4823 0.4606 2.8104 -3.2709 -4.2695 -2.2879 3.4823 -36.2120 -26.3307 -25.3348 -7.7410 -1.4680 -5.6435 -3.9926 -0.9036 -9.1771 -11.0685 -505.1527 -415.1634 -364.4725 -14.8766 35.8097 -57.2267 20.2558 -28.0532 16.3480 -130.9593 -119.3359 -144.1423 11.0657 -15.7726 17.5578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1524,-2.0917,.5714;-1.0784,-3.0495,.6008;-.9404,-1.825,-.3451;.0527,2.397,-1.8091;-.7827,-1.265,-2.7452;-.1468,-.974,1.6611;-.8437,1.9621,1.1705;-1.7567,1.9674,1.4707;2.1019,-.1453,-.3102;1.6204,.6056,-.6952;-.4071,1.1763,1.6007;1.8167,-.8908,-.8523;-.3652,-1.0623,-1.9032;-.3564,-.0843,-1.8227;.0014,1.5837,-1.2991;-.4021,1.8121,-.4163;.4122,-.2427,1.9864;1.1781,-.2538,1.3821; 0.000000 0.961140 0.000000 0.977752 1.553463 0.000000 5.221743 6.062261 4.577592 0.000000 3.438005 3.803650 2.469613 3.870962 0.000000 1.856868 2.509971 2.319259 4.842037 4.461475 0.000000 4.109405 5.049331 4.080250 3.141747 5.074548 3.057272 0.000000 4.201253 5.136803 4.283249 3.770338 5.401105 3.358615 0.961141 0.000000 3.893094 4.402173 3.475428 3.592942 3.937548 3.103115 3.912795 4.745978 0.000000 4.070361 4.724729 3.547972 2.628221 3.671028 3.342190 3.375318 4.236855 0.971557 0.000000 3.506350 4.394063 3.616396 3.650785 4.998828 2.166824 0.996563 1.569795 3.419549 3.115751 0.000000 3.504891 3.892708 2.954921 3.851809 3.237270 3.190463 4.394075 5.131747 0.964892 1.517319 3.903218 0.000000 2.793350 3.275317 1.827625 3.485700 0.961437 3.572086 4.338633 4.743335 3.076606 2.860725 4.158196 2.427855 0.000000 3.224144 3.897125 2.356825 2.514753 1.557865 3.601753 3.658493 4.125215 2.886995 2.377968 3.648503 2.512825 0.981398 0.000000 4.282329 5.122732 3.662841 0.961308 3.289604 3.914904 2.637476 3.303050 2.894719 1.985554 2.956643 3.101253 2.738771 1.784482 0.000000 4.096125 5.012748 3.677459 1.577584 3.877884 3.484723 1.653883 2.328041 3.180098 2.371543 2.114848 3.524051 3.236509 2.361499 0.997197 0.000000 2.805138 3.466973 3.125539 4.637078 4.986058 0.976234 2.665306 3.139235 2.852849 3.061089 1.683297 3.232708 4.050294 3.889082 3.781348 3.264679 0.000000 3.076734 3.676731 3.152783 4.298462 4.679938 1.533596 3.007113 3.681753 1.931008 2.291131 2.146174 2.409493 3.718680 3.557264 3.456827 3.162189 0.975699 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8559,1.4066,-.7667;-2.7477,1.7078,-.5721;-1.8848,.4294,-.7575;1.6966,-2.4152,-.5681;-2.115,-2.0049,-1.1046;-.3906,1.8718,.2747;2.1869,.6749,-.8527;2.2341,1.1438,-1.6904;-.1054,-.6829,2.0128;.4526,-1.1669,1.3817;1.6076,1.2209,-.2531;-1.0008,-.9022,1.7278;-1.6288,-1.3705,-.5701;-.6778,-1.5929,-.6665;1.0881,-1.6846,-.4268;1.563,-.848,-.6894;.4381,1.8363,.7895;.2794,1.1172,1.4295; 1.5836443 1.4684755 1.1788236 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 4.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -1.25729895e+00 -9.60821360e-01 -1.08946981e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000406035 0.002456817 0.003172192 -0.000199076 -0.004095951 0.000149162 0.000479160 -0.000257995 -0.002860804 0.000194739 0.002917921 -0.002126132 -0.001841766 -0.000592405 -0.003261558 -0.000772870 -0.001744914 -0.000404579 0.000757936 0.001344723 -0.000150902 -0.003382143 0.000412583 0.001303334 0.001005725 0.000439149 0.004473923 -0.002268336 0.002687036 -0.002684822 -0.000265421 -0.000118634 0.001281750 -0.000128844 -0.003257858 -0.002768866 0.001595527 -0.002052668 0.002988715 0.000285897 0.002952765 -0.000903216 0.002441630 -0.003052906 0.000459120 -0.000544886 0.001450424 0.000107144 0.000002735 0.001325653 0.002250763 0.003046030 -0.000813740 -0.001025223 0.004473923 0.001973908 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842338815308 -458.842340561406 -0.000001746097 -458.842340568025 -0.000000006619 -458.842340581126 -0.000000013101 -458.842340582321 -0.000000001195 -458.842340582325 -0.000000000004 -458.842340582334 -0.000000000010 -458.842340582 7 4.573786027663e+02 -1.682130715636e+03 4.675840273714e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5712S Fri Sep 30 02:24:33 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.672806 0.268479 0.401163 0.304977 0.287036 0.384771 -0.670236 0.263083 -0.577933 0.325455 0.406193 0.264496 -0.700606 0.401171 -0.784133 0.446406 -0.720983 0.373467 -0.00000 -19.14773 -19.14568 -19.12907 -19.12448 -19.12038 -19.10339 -1.04282 -1.03112 -1.01857 -1.01142 -1.01091 -0.98826 -0.56918 -0.55903 -0.54452 -0.53445 -0.52741 -0.51279 -0.44498 -0.43057 -0.40398 -0.39792 -0.39155 -0.36665 -0.34529 -0.34225 -0.32595 -0.32191 -0.31528 -0.29910 -0.00749 0.02689 0.03753 0.05350 0.06015 0.10186 0.10980 0.11333 0.11922 0.13018 0.14564 0.15072 0.16058 0.17084 0.17642 0.17994 0.18661 0.20234 0.21218 0.21921 0.23108 0.23968 0.24220 0.25031 0.25312 0.25781 0.27211 0.28023 0.28621 0.29617 0.31770 0.34275 0.36995 0.37893 0.41725 0.45584 0.48379 0.50382 0.51161 0.51841 0.54181 0.54281 0.55714 0.57517 0.59902 0.60462 0.61927 0.64394 0.90867 0.92046 0.95387 0.96480 0.97837 0.99193 0.99946 1.00398 1.01443 1.02325 1.02942 1.04287 1.05620 1.06428 1.06660 1.09066 1.09521 1.11064 1.20899 1.23767 1.24704 1.26349 1.26502 1.29252 1.30857 1.31882 1.33553 1.35972 1.38765 1.39146 1.40946 1.43401 1.44756 1.47092 1.51377 1.54388 1.56400 1.58516 1.61449 1.63190 1.65600 1.67409 1.68833 1.72931 1.74686 1.77171 1.80076 1.84363 2.00364 2.01794 2.02462 2.03662 2.04817 2.17470 2.23708 2.27956 2.29180 2.30895 2.33625 2.40440 2.45660 2.47028 2.47766 2.51084 2.53968 2.64761 2.65474 2.67098 2.72596 2.74935 2.77164 2.79470 3.05543 3.07554 3.09761 3.10857 3.12016 3.12742 3.13186 3.14658 3.15012 3.16271 3.19924 3.21758 3.29139 3.29732 3.30813 3.32057 3.35558 3.35886 3.66478 3.67978 3.69824 3.71402 3.71480 3.75858 3.88281 3.88862 3.89816 3.90401 3.91614 3.93568 4.96128 4.96914 4.97085 4.99535 5.02302 5.04875 5.35991 5.36632 5.37946 5.40914 5.43782 5.46219 5.62721 5.63651 5.65482 5.66250 5.67684 5.68768 49.86040 49.86536 49.89461 49.89893 49.92191 49.95390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.661062 0.272302 0.383821 0.302582 0.297757 0.374972 -0.681250 0.270661 -0.582164 0.319573 0.403937 0.276220 -0.701370 0.387368 -0.752290 0.426837 -0.698233 0.360339 -0.00000 -8.10843902e-01 -1.29444973e+00 -1.32522337e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0610 -3.2902 -3.3684 5.1399 -32.2696 -36.3205 -43.9904 -3.0226 -3.0150 1.6112 5.2572 1.2064 -6.4636 -3.0226 -3.0150 1.6112 -35.8621 -32.5110 -22.8004 -2.5250 -5.2673 -10.4302 4.3864 -0.4627 -17.1378 -9.8275 -493.2870 -462.5431 -345.9226 -41.8999 7.4363 -27.3481 5.8754 -23.1513 11.6625 -110.5357 -116.9068 -133.3414 5.9637 -6.9892 22.4071 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8423406 2.075E-9 1.166E-5 -5.2178602,5.3934023,-0.1755422,-1.0405799,-0.6016139,-1.2162859 C01 [X(H12O6)] -1.0701761 -0.2137616 -1.7024436 -0.000000166 -0.000005306 0.000015480 -0.000000734 -0.000005562 -0.000005622 -0.000003126 0.000010169 -0.000013547 -0.000001023 -0.000003030 -0.000007903 -0.000007491 -0.000003431 0.000001906 0.000003439 0.000005574 0.000001469 0.000003722 0.000038626 -0.000034924 -0.000007715 -0.000013573 0.000018667 -0.000012599 0.000001133 -0.000022375 0.000004467 0.000006077 0.000005712 0.000007568 -0.000019639 0.000005652 0.000001487 -0.000003580 0.000008680 0.000013279 -0.000009535 -0.000010977 0.000002521 0.000005946 0.000013117 0.000012256 0.000006029 0.000005082 -0.000004592 -0.000005924 0.000003247 -0.000007730 -0.000019764 0.000017346 -0.000003564 0.000015790 -0.000001009 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1524,-2.0917,.5714;-1.0784,-3.0495,.6008;-.9404,-1.825,-.3451;.0526,2.397,-1.8091;-.7827,-1.265,-2.7452;-.1468,-.974,1.6611;-.8437,1.9621,1.1705;-1.7567,1.9674,1.4707;2.1019,-.1453,-.3102;1.6204,.6056,-.6952;-.4071,1.1763,1.6007;1.8167,-.8908,-.8523;-.3652,-1.0623,-1.9032;-.3564,-.0843,-1.8227;.0014,1.5837,-1.2991;-.4021,1.8121,-.4163;.4122,-.2427,1.9864;1.1781,-.2538,1.3821; Gaussian 16 GINC-CIBELES20 LAMSABHI Optimization 6Agua-solo CONF14 gas EM64L-G16RevC.01 48 C1[X(H12O6)] 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 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1524,-2.0917,.5714;-1.0784,-3.0495,.6008;-.9404,-1.825,-.3451;.0527,2.397,-1.8091;-.7827,-1.265,-2.7452;-.1468,-.974,1.6611;-.8437,1.9621,1.1705;-1.7567,1.9674,1.4707;2.1019,-.1453,-.3102;1.6204,.6056,-.6952;-.4071,1.1763,1.6007;1.8167,-.8908,-.8523;-.3652,-1.0623,-1.9032;-.3564,-.0843,-1.8227;.0014,1.5837,-1.2991;-.4021,1.8121,-.4163;.4122,-.2427,1.9864;1.1781,-.2538,1.3821; Optimization 6Agua-solo CONF14 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 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF14/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 7 7 7 9 9 9 10 11 13 14 15 17 2 3 6 13 15 13 17 8 11 16 10 12 18 15 17 14 15 16 18 0.9611 0.9778 1.8569 1.8276 0.9613 0.9614 0.9762 0.9611 0.9966 1.6539 0.9716 0.9649 1.931 1.9856 1.6833 0.9814 1.7845 0.9972 0.9757 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 3 8 8 11 10 10 12 9 3 3 5 4 4 4 10 10 14 6 6 11 9 1 1 1 7 7 7 9 9 9 10 13 13 13 15 15 15 15 15 15 17 17 17 18 3 6 6 11 16 16 12 18 18 15 5 14 14 10 14 16 14 16 16 11 18 18 17 106.4888 122.6974 105.5758 106.6013 123.628 103.0461 103.1744 98.8392 107.9081 154.873 121.4655 110.4145 106.61 122.3203 130.2221 107.3037 78.0105 99.9963 113.1278 106.0489 103.5673 104.4665 156.5892 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 7 13 7 1 1 7 13 7 3 6 11 14 16 3 6 11 14 16 13 17 17 15 15 13 17 17 15 15 7 4 5 6 1 7 4 5 6 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.3629 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 163.3523 168.5413 166.7203 172.7938 174.4051 183.2954 175.3379 169.6981 189.6723 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 6 6 2 2 3 3 8 8 8 11 11 11 8 8 16 16 12 18 10 12 9 9 9 3 3 3 5 5 5 6 11 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 13 13 13 13 13 13 17 17 13 13 13 13 17 17 17 17 15 15 15 15 15 15 17 17 17 17 10 10 18 18 15 15 15 15 15 15 15 15 15 18 18 5 14 5 14 11 18 11 18 4 10 14 4 10 14 6 18 6 18 15 15 17 17 4 14 16 4 10 16 4 10 16 9 9 61.2892 -172.8847 -168.3616 -42.5356 -172.9287 81.0774 67.7175 -38.2764 88.2157 -144.7644 -66.5469 -153.4821 -26.4622 51.7553 54.6181 161.8402 -74.5029 32.7192 54.9136 -55.9412 41.6338 -65.383 -170.2074 -39.905 71.8292 -159.5904 81.8236 -12.3661 -21.6348 -140.2209 125.5895 60.322 -50.5307 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|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. 0.00023 0.00058 0.00086 0.00091 0.00122 0.00215 0.00266 0.00365 0.00475 0.00571 0.00714 0.00807 0.00990 0.01109 0.01188 0.01264 0.01311 0.01395 0.01435 0.01596 0.01713 0.01761 0.01862 0.02022 0.02122 0.02273 0.02378 0.02466 0.02764 0.02921 0.05434 0.05928 0.06277 0.06706 0.07214 0.09487 0.39862 0.40436 0.45012 0.46203 0.47181 0.48213 0.48922 0.52920 0.54200 0.54266 0.54274 0.54279 Angle between quadratic step and forces= 68.33 degrees. 1 2 0.00063067 0.00000040 0.00000041 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 1.81629 1.84768 3.50897 3.45371 1.81661 1.81685 1.84481 1.81629 1.88323 3.12539 1.83598 1.82338 3.64908 3.75215 3.18097 1.85457 3.37218 1.88443 1.84380 1.85858 2.14147 1.84265 1.86054 2.15772 1.79849 1.80073 1.72507 1.88335 2.70304 2.11997 1.92710 1.86070 2.13489 2.27280 1.87280 1.36154 1.74526 1.97445 1.85090 1.80759 1.82328 2.73300 2.97339 2.85104 2.94160 2.90982 3.01582 3.04394 3.19911 3.06022 2.96179 3.31041 1.06970 -3.01741 -2.93846 -0.74239 -3.01818 1.41507 1.18189 -0.66805 1.53965 -2.52662 -1.16146 -2.67877 -0.46185 0.90330 0.95327 2.82464 -1.30032 0.57106 0.95842 -0.97636 0.72665 -1.14115 -2.97068 -0.69647 1.25366 -2.78538 1.42809 -0.21583 -0.37760 -2.44732 2.19195 1.05282 -0.88193 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 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 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0.00186 0.00074 -0.00144 -0.00053 -0.00138 -0.00047 -0.00125 -0.00030 -0.00038 -0.00100 -0.00005 -0.00013 0.00145 0.00125 0.00037 0.00017 -0.00013 -0.00020 0.00182 0.00152 0.00049 0.00008 -0.00021 0.00081 -0.00019 -0.00044 -0.00099 -0.00199 -0.00224 -0.00120 -0.00114 0.00001 0.00004 0.00036 -0.00017 -0.00000 0.00001 -0.00002 0.00003 0.00007 0.00001 -0.00002 -0.00001 0.00051 -0.00033 0.00007 0.00003 -0.00017 -0.00001 -0.00000 -0.00009 0.00040 -0.00009 -0.00027 0.00085 0.00018 0.00013 0.00047 -0.00010 -0.00064 -0.00101 -0.00032 -0.00002 0.00074 -0.00047 0.00012 -0.00006 0.00019 -0.00024 0.00024 -0.00004 -0.00086 -0.00001 0.00083 -0.00013 0.00038 0.00061 -0.00017 -0.00021 0.00015 0.00026 0.00008 0.00036 0.00156 0.00045 0.00186 0.00074 -0.00144 -0.00053 -0.00138 -0.00047 -0.00125 -0.00030 -0.00038 -0.00100 -0.00005 -0.00013 0.00145 0.00125 0.00037 0.00017 -0.00013 -0.00020 0.00182 0.00152 0.00049 0.00008 -0.00021 0.00081 -0.00019 -0.00044 -0.00099 -0.00199 -0.00224 -0.00120 -0.00114 1.81630 1.84773 3.50934 3.45354 1.81661 1.81686 1.84480 1.81632 1.88330 3.12540 1.83596 1.82337 3.64958 3.75182 3.18104 1.85461 3.37201 1.88441 1.84380 1.85849 2.14188 1.84255 1.86027 2.15856 1.79868 1.80087 1.72554 1.88325 2.70241 2.11896 1.92678 1.86068 2.13563 2.27233 1.87292 1.36148 1.74545 1.97421 1.85114 1.80755 1.82242 2.73298 2.97422 2.85091 2.94198 2.91043 3.01565 3.04373 3.19926 3.06048 2.96187 3.31076 1.07126 -3.01696 -2.93660 -0.74164 -3.01962 1.41453 1.18052 -0.66852 1.53841 -2.52692 -1.16184 -2.67976 -0.46190 0.90317 0.95472 2.82589 -1.29995 0.57122 0.95829 -0.97656 0.72846 -1.13963 -2.97019 -0.69640 1.25345 -2.78457 1.42790 -0.21627 -0.37859 -2.44931 2.18971 1.05161 -0.88307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.002409 0.000631 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.581963e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.3404010071 18 18 18 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) -0.0146560908 0.000000 0.961140 0.000000 0.977752 1.553463 0.000000 5.221743 6.062261 4.577592 0.000000 3.438005 3.803650 2.469613 3.870962 0.000000 1.856868 2.509971 2.319259 4.842037 4.461475 0.000000 4.109405 5.049331 4.080250 3.141747 5.074548 3.057272 0.000000 4.201253 5.136803 4.283249 3.770338 5.401105 3.358615 0.961141 0.000000 3.893094 4.402173 3.475428 3.592942 3.937548 3.103115 3.912795 4.745978 0.000000 4.070361 4.724729 3.547972 2.628221 3.671028 3.342190 3.375318 4.236855 0.971557 0.000000 3.506350 4.394063 3.616396 3.650785 4.998828 2.166824 0.996563 1.569795 3.419549 3.115751 0.000000 3.504891 3.892708 2.954921 3.851809 3.237270 3.190463 4.394075 5.131747 0.964892 1.517319 3.903218 0.000000 2.793350 3.275317 1.827625 3.485700 0.961437 3.572086 4.338633 4.743335 3.076606 2.860725 4.158196 2.427855 0.000000 3.224144 3.897125 2.356825 2.514753 1.557865 3.601753 3.658493 4.125215 2.886995 2.377968 3.648503 2.512825 0.981398 0.000000 4.282329 5.122732 3.662841 0.961308 3.289604 3.914904 2.637476 3.303050 2.894719 1.985554 2.956643 3.101253 2.738771 1.784482 0.000000 4.096125 5.012748 3.677459 1.577584 3.877884 3.484723 1.653883 2.328041 3.180098 2.371543 2.114848 3.524051 3.236509 2.361499 0.997197 0.000000 2.805138 3.466973 3.125539 4.637078 4.986058 0.976234 2.665306 3.139235 2.852849 3.061089 1.683297 3.232708 4.050294 3.889082 3.781348 3.264679 0.000000 3.076734 3.676731 3.152783 4.298462 4.679938 1.533596 3.007113 3.681753 1.931008 2.291131 2.146174 2.409493 3.718680 3.557264 3.456827 3.162189 0.975699 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8559,1.4066,-.7667;-2.7477,1.7078,-.5721;-1.8848,.4294,-.7575;1.6966,-2.4152,-.5681;-2.115,-2.0049,-1.1046;-.3906,1.8718,.2747;2.1869,.6749,-.8527;2.2341,1.1438,-1.6904;-.1054,-.6829,2.0128;.4526,-1.1669,1.3817;1.6076,1.2209,-.2531;-1.0008,-.9022,1.7278;-1.6288,-1.3705,-.5701;-.6778,-1.5929,-.6665;1.0881,-1.6846,-.4268;1.563,-.848,-.6894;.4381,1.8363,.7895;.2794,1.1172,1.4295; 1.5836443 1.4684755 1.1788236 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= 204 RedAO= T EigKep= 4.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842340582337 -458.842340582 1 4.573786016446e+02 -1.682130715073e+03 4.675840279295e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.59D+01 1.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.29D+00 2.44D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.09D-02 1.67D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.84D-05 7.68D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.03D-08 2.18D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.44D-11 7.03D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.18D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.982 -0.097 54.229 -0.923 0.205 49.220 62.860 -0.641 62.415 -1.151 0.368 58.046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1371.100S Fri Sep 30 02:27:39 2022 -19.14773 -19.14568 -19.12907 -19.12448 -19.12038 -19.10339 -1.04282 -1.03112 -1.01857 -1.01142 -1.01091 -0.98826 -0.56918 -0.55903 -0.54452 -0.53445 -0.52741 -0.51279 -0.44498 -0.43057 -0.40398 -0.39792 -0.39155 -0.36665 -0.34529 -0.34225 -0.32595 -0.32191 -0.31528 -0.29910 -0.00749 0.02689 0.03753 0.05350 0.06015 0.10186 0.10980 0.11333 0.11922 0.13018 0.14564 0.15072 0.16058 0.17084 0.17642 0.17994 0.18661 0.20234 0.21218 0.21921 0.23108 0.23968 0.24220 0.25031 0.25312 0.25781 0.27211 0.28023 0.28621 0.29617 0.31770 0.34275 0.36995 0.37893 0.41725 0.45584 0.48379 0.50382 0.51161 0.51841 0.54181 0.54281 0.55714 0.57517 0.59902 0.60462 0.61927 0.64394 0.90867 0.92046 0.95387 0.96480 0.97837 0.99193 0.99946 1.00398 1.01443 1.02325 1.02942 1.04287 1.05620 1.06428 1.06660 1.09066 1.09521 1.11064 1.20899 1.23767 1.24704 1.26349 1.26502 1.29252 1.30857 1.31882 1.33553 1.35972 1.38765 1.39146 1.40946 1.43401 1.44756 1.47092 1.51377 1.54388 1.56400 1.58516 1.61449 1.63190 1.65600 1.67409 1.68833 1.72931 1.74686 1.77171 1.80076 1.84363 2.00364 2.01794 2.02462 2.03662 2.04817 2.17470 2.23708 2.27956 2.29180 2.30895 2.33625 2.40440 2.45660 2.47028 2.47766 2.51084 2.53968 2.64761 2.65474 2.67098 2.72596 2.74935 2.77164 2.79470 3.05543 3.07554 3.09761 3.10857 3.12016 3.12742 3.13186 3.14658 3.15012 3.16271 3.19924 3.21758 3.29139 3.29732 3.30813 3.32057 3.35558 3.35886 3.66478 3.67978 3.69824 3.71402 3.71480 3.75858 3.88281 3.88862 3.89816 3.90401 3.91614 3.93568 4.96128 4.96914 4.97085 4.99535 5.02302 5.04875 5.35991 5.36632 5.37946 5.40914 5.43782 5.46219 5.62721 5.63651 5.65482 5.66250 5.67684 5.68768 49.86040 49.86536 49.89461 49.89893 49.92191 49.95390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.661062 0.272302 0.383821 0.302582 0.297757 0.374972 -0.681250 0.270661 -0.582164 0.319573 0.403937 0.276220 -0.701370 0.387368 -0.752290 0.426837 -0.698233 0.360339 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.004939 -0.006652 0.013629 -0.016245 -0.022871 0.037078 0.00000 -8.10843953e-01 -1.29444963e+00 -1.32522323e+00 5.39821827e+01 -9.67446475e-02 5.42291498e+01 -9.22895213e-01 2.04719195e-01 4.92200612e+01 -3.6122 -1.1576 -0.0009 -0.0008 0.0008 2.1198 42.7744 50.1179 66.6635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.7733 50.1105 66.6628 78.3626 87.9272 161.2038 192.2905 203.4981 217.9223 225.7309 237.5745 245.9436 270.0849 275.2416 290.7605 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1524,-2.0917,.5714;-1.0784,-3.0495,.6008;-.9404,-1.825,-.3451;.0527,2.397,-1.8091;-.7827,-1.265,-2.7452;-.1468,-.974,1.6611;-.8437,1.9621,1.1705;-1.7567,1.9674,1.4707;2.1019,-.1453,-.3102;1.6204,.6056,-.6952;-.4071,1.1763,1.6007;1.8167,-.8908,-.8523;-.3652,-1.0623,-1.9032;-.3564,-.0843,-1.8227;.0014,1.5837,-1.2991;-.4021,1.8121,-.4163;.4122,-.2427,1.9864;1.1781,-.2538,1.3821; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF14 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 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.3404010071 18 18 18 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) -0.0146560908 0.000000 0.961140 0.000000 0.977752 1.553463 0.000000 5.221743 6.062261 4.577592 0.000000 3.438005 3.803650 2.469613 3.870962 0.000000 1.856868 2.509971 2.319259 4.842037 4.461475 0.000000 4.109405 5.049331 4.080250 3.141747 5.074548 3.057272 0.000000 4.201253 5.136803 4.283249 3.770338 5.401105 3.358615 0.961141 0.000000 3.893094 4.402173 3.475428 3.592942 3.937548 3.103115 3.912795 4.745978 0.000000 4.070361 4.724729 3.547972 2.628221 3.671028 3.342190 3.375318 4.236855 0.971557 0.000000 3.506350 4.394063 3.616396 3.650785 4.998828 2.166824 0.996563 1.569795 3.419549 3.115751 0.000000 3.504891 3.892708 2.954921 3.851809 3.237270 3.190463 4.394075 5.131747 0.964892 1.517319 3.903218 0.000000 2.793350 3.275317 1.827625 3.485700 0.961437 3.572086 4.338633 4.743335 3.076606 2.860725 4.158196 2.427855 0.000000 3.224144 3.897125 2.356825 2.514753 1.557865 3.601753 3.658493 4.125215 2.886995 2.377968 3.648503 2.512825 0.981398 0.000000 4.282329 5.122732 3.662841 0.961308 3.289604 3.914904 2.637476 3.303050 2.894719 1.985554 2.956643 3.101253 2.738771 1.784482 0.000000 4.096125 5.012748 3.677459 1.577584 3.877884 3.484723 1.653883 2.328041 3.180098 2.371543 2.114848 3.524051 3.236509 2.361499 0.997197 0.000000 2.805138 3.466973 3.125539 4.637078 4.986058 0.976234 2.665306 3.139235 2.852849 3.061089 1.683297 3.232708 4.050294 3.889082 3.781348 3.264679 0.000000 3.076734 3.676731 3.152783 4.298462 4.679938 1.533596 3.007113 3.681753 1.931008 2.291131 2.146174 2.409493 3.718680 3.557264 3.456827 3.162189 0.975699 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8559,1.4066,-.7667;-2.7477,1.7078,-.5721;-1.8848,.4294,-.7575;1.6966,-2.4152,-.5681;-2.115,-2.0049,-1.1046;-.3906,1.8718,.2747;2.1869,.6749,-.8527;2.2341,1.1438,-1.6904;-.1054,-.6829,2.0128;.4526,-1.1669,1.3817;1.6076,1.2209,-.2531;-1.0008,-.9022,1.7278;-1.6288,-1.3705,-.5701;-.6778,-1.5929,-.6665;1.0881,-1.6846,-.4268;1.563,-.848,-.6894;.4381,1.8363,.7895;.2794,1.1172,1.4295; 1.5836443 1.4684755 1.1788236 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= 204 RedAO= T EigKep= 4.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842340582330 -458.842340582 1 4.573786033044e+02 -1.682130715657e+03 4.675840268542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. Fock matrices will be formed incrementally for 20 cycles. PT46.900S Fri Sep 30 02:27:47 2022 -19.14773 -19.14568 -19.12907 -19.12448 -19.12038 -19.10339 -1.04282 -1.03112 -1.01857 -1.01142 -1.01091 -0.98826 -0.56918 -0.55903 -0.54452 -0.53445 -0.52741 -0.51279 -0.44498 -0.43057 -0.40398 -0.39792 -0.39155 -0.36665 -0.34529 -0.34225 -0.32595 -0.32191 -0.31528 -0.29910 -0.00749 0.02689 0.03753 0.05350 0.06015 0.10186 0.10980 0.11333 0.11922 0.13018 0.14564 0.15072 0.16058 0.17084 0.17642 0.17994 0.18661 0.20234 0.21218 0.21921 0.23108 0.23968 0.24220 0.25031 0.25312 0.25781 0.27211 0.28023 0.28621 0.29617 0.31770 0.34275 0.36995 0.37893 0.41725 0.45584 0.48379 0.50382 0.51161 0.51841 0.54181 0.54281 0.55714 0.57517 0.59902 0.60462 0.61927 0.64394 0.90867 0.92046 0.95387 0.96480 0.97837 0.99193 0.99946 1.00398 1.01443 1.02325 1.02942 1.04287 1.05620 1.06428 1.06660 1.09066 1.09521 1.11064 1.20899 1.23767 1.24704 1.26349 1.26502 1.29252 1.30857 1.31882 1.33553 1.35972 1.38765 1.39146 1.40946 1.43401 1.44756 1.47092 1.51377 1.54388 1.56400 1.58516 1.61449 1.63190 1.65600 1.67409 1.68833 1.72931 1.74686 1.77171 1.80076 1.84363 2.00364 2.01794 2.02462 2.03662 2.04817 2.17470 2.23708 2.27956 2.29180 2.30895 2.33625 2.40440 2.45660 2.47028 2.47766 2.51084 2.53968 2.64761 2.65474 2.67098 2.72596 2.74935 2.77164 2.79470 3.05543 3.07554 3.09761 3.10857 3.12016 3.12742 3.13186 3.14658 3.15012 3.16271 3.19924 3.21758 3.29139 3.29732 3.30813 3.32057 3.35558 3.35886 3.66478 3.67978 3.69824 3.71402 3.71480 3.75858 3.88281 3.88862 3.89816 3.90401 3.91614 3.93568 4.96128 4.96914 4.97085 4.99535 5.02302 5.04875 5.35991 5.36632 5.37946 5.40914 5.43782 5.46219 5.62721 5.63651 5.65482 5.66250 5.67684 5.68768 49.86040 49.86536 49.89461 49.89893 49.92191 49.95390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.661062 0.272302 0.383821 0.302582 0.297757 0.374972 -0.681249 0.270661 -0.582164 0.319573 0.403937 0.276220 -0.701370 0.387368 -0.752290 0.426837 -0.698233 0.360339 -0.00000 -2.0610 -3.2902 -3.3684 5.1399 -32.2696 -36.3205 -43.9904 -3.0226 -3.0150 1.6112 5.2572 1.2064 -6.4636 -3.0226 -3.0150 1.6112 -35.8621 -32.5110 -22.8004 -2.5250 -5.2673 -10.4302 4.3864 -0.4627 -17.1378 -9.8275 -493.2870 -462.5431 -345.9226 -41.8999 7.4363 -27.3482 5.8754 -23.1513 11.6625 -110.5357 -116.9068 -133.3414 5.9637 -6.9892 22.4071 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES20 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8423406 RMSD=9.854e-10 Dipole=-1.070176,-0.2137617,-1.7024436 Quadrupole=-5.2178602,5.3934029,-0.1755427,-1.0405797,-0.6016137,-1.2162857 PG=C01 [X(H12O6)] 0 -1.1523880601 -2.0916839994 0.5713661834 0 -1.0784191865 -3.0495212338 0.6007959332 0 -0.9404193608 -1.8250039931 -0.3451217744 0 0.0526497887 2.3969566774 -1.8090930842 0 -0.7826520769 -1.2650447746 -2.7452348653 0 -0.1467816897 -0.9740023076 1.6610926409 0 -0.8437005318 1.9620738383 1.1705052392 0 -1.7567417338 1.967438234 1.4707038779 0 2.1019251473 -0.1452664006 -0.3101595143 0 1.620395721 0.6055849812 -0.6952228202 0 -0.4071430872 1.1762746572 1.6007097008 0 1.8166744006 -0.8907670333 -0.8522648223 0 -0.3651933065 -1.0623288062 -1.903215644 0 -0.3563512003 -0.0842761612 -1.8227398917 0 0.0014272115 1.5837029525 -1.2990847401 0 -0.402128392 1.8121496468 -0.416272836 0 0.41217313 -0.2426990011 1.9863584356 0 1.1781299431 -0.2538175245 1.3820610968 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1524,-2.0917,.5714;-1.0784,-3.0495,.6008;-.9404,-1.825,-.3451;.0527,2.397,-1.8091;-.7827,-1.265,-2.7452;-.1468,-.974,1.6611;-.8437,1.9621,1.1705;-1.7567,1.9674,1.4707;2.1019,-.1453,-.3102;1.6204,.6056,-.6952;-.4071,1.1763,1.6007;1.8167,-.8908,-.8523;-.3652,-1.0623,-1.9032;-.3564,-.0843,-1.8227;.0014,1.5837,-1.2991;-.4021,1.8121,-.4163;.4122,-.2427,1.9864;1.1781,-.2538,1.3821; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF14 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 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.3404010071 18 18 18 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) -0.0146560908 0.000000 0.961140 0.000000 0.977752 1.553463 0.000000 5.221743 6.062261 4.577592 0.000000 3.438005 3.803650 2.469613 3.870962 0.000000 1.856868 2.509971 2.319259 4.842037 4.461475 0.000000 4.109405 5.049331 4.080250 3.141747 5.074548 3.057272 0.000000 4.201253 5.136803 4.283249 3.770338 5.401105 3.358615 0.961141 0.000000 3.893094 4.402173 3.475428 3.592942 3.937548 3.103115 3.912795 4.745978 0.000000 4.070361 4.724729 3.547972 2.628221 3.671028 3.342190 3.375318 4.236855 0.971557 0.000000 3.506350 4.394063 3.616396 3.650785 4.998828 2.166824 0.996563 1.569795 3.419549 3.115751 0.000000 3.504891 3.892708 2.954921 3.851809 3.237270 3.190463 4.394075 5.131747 0.964892 1.517319 3.903218 0.000000 2.793350 3.275317 1.827625 3.485700 0.961437 3.572086 4.338633 4.743335 3.076606 2.860725 4.158196 2.427855 0.000000 3.224144 3.897125 2.356825 2.514753 1.557865 3.601753 3.658493 4.125215 2.886995 2.377968 3.648503 2.512825 0.981398 0.000000 4.282329 5.122732 3.662841 0.961308 3.289604 3.914904 2.637476 3.303050 2.894719 1.985554 2.956643 3.101253 2.738771 1.784482 0.000000 4.096125 5.012748 3.677459 1.577584 3.877884 3.484723 1.653883 2.328041 3.180098 2.371543 2.114848 3.524051 3.236509 2.361499 0.997197 0.000000 2.805138 3.466973 3.125539 4.637078 4.986058 0.976234 2.665306 3.139235 2.852849 3.061089 1.683297 3.232708 4.050294 3.889082 3.781348 3.264679 0.000000 3.076734 3.676731 3.152783 4.298462 4.679938 1.533596 3.007113 3.681753 1.931008 2.291131 2.146174 2.409493 3.718680 3.557264 3.456827 3.162189 0.975699 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8559,1.4066,-.7667;-2.7477,1.7078,-.5721;-1.8848,.4294,-.7575;1.6966,-2.4152,-.5681;-2.115,-2.0049,-1.1046;-.3906,1.8718,.2747;2.1869,.6749,-.8527;2.2341,1.1438,-1.6904;-.1054,-.6829,2.0128;.4526,-1.1669,1.3817;1.6076,1.2209,-.2531;-1.0008,-.9022,1.7278;-1.6288,-1.3705,-.5701;-.6778,-1.5929,-.6665;1.0881,-1.6846,-.4268;1.563,-.848,-.6894;.4381,1.8363,.7895;.2794,1.1172,1.4295; 1.5836443 1.4684755 1.1788236 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= 204 RedAO= T EigKep= 4.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842340582330 -458.842340582 1 4.573786033044e+02 -1.682130715657e+03 4.675840268542e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.1693 172.94 0.0234 0.000 30 31 0.69538 -458.578872084 2 Singlet-A 7.5102 165.09 0.0436 0.000 29 31 0.68689 3 Singlet-A 7.6214 162.68 0.0177 0.000 28 31 0.66165 28 32 -0.15475 28 33 0.11133 4 Singlet-A 7.8035 158.88 0.0371 0.000 27 31 0.65292 27 32 0.12354 27 33 0.10265 30 32 -0.10814 5 Singlet-A 7.9810 155.35 0.0435 0.000 25 31 0.11588 25 32 -0.11833 26 31 0.66154 26 33 -0.10119 6 Singlet-A 8.1269 152.56 0.0771 0.000 25 31 0.59051 26 32 -0.14054 30 32 -0.31080 7 Singlet-A 8.1549 152.04 0.0214 0.000 25 31 0.28595 27 31 0.15025 30 32 0.60537 8 Singlet-A 8.3369 148.72 0.0207 0.000 30 33 0.65253 30 34 0.11269 9 Singlet-A 8.5107 145.68 0.0139 0.000 27 32 0.11800 28 31 0.20614 28 32 0.50730 28 33 -0.30828 28 34 0.17789 28 35 -0.12275 10 Singlet-A 8.5417 145.15 0.0059 0.000 27 32 0.10897 27 33 0.10091 29 32 0.63374 30 33 0.14399 11 Singlet-A 8.6748 142.92 0.0234 0.000 27 31 -0.13533 27 32 0.35363 27 33 0.29790 27 34 0.20946 28 32 -0.14492 28 33 -0.10764 29 32 -0.23873 29 33 0.21869 30 33 0.16347 30 34 -0.13274 12 Singlet-A 8.7802 141.21 0.0053 0.000 24 31 -0.17651 27 32 0.33853 28 32 -0.15452 28 33 -0.14711 29 33 -0.21793 29 35 0.10053 30 34 0.41054 30 35 0.22099 13 Singlet-A 8.8262 140.47 0.0231 0.000 24 31 0.33646 28 33 0.14754 29 33 0.22831 29 34 0.10540 29 35 0.17642 30 34 0.17277 30 35 0.43499 14 Singlet-A 8.8932 139.41 0.0193 0.000 24 31 0.25614 27 32 0.31199 27 34 -0.10283 28 32 0.12145 28 33 0.39737 30 34 0.18441 30 35 -0.29696 15 Singlet-A 8.9222 138.96 0.0100 0.000 24 31 0.23139 26 32 0.11804 27 33 -0.23618 28 32 -0.28482 28 33 -0.29100 29 33 0.32076 30 34 0.18877 30 35 -0.17904 16 Singlet-A 8.9502 138.53 0.0269 0.000 24 31 -0.41811 28 32 0.13946 28 33 0.15062 29 33 0.45952 29 35 -0.11596 30 34 0.17371 17 Singlet-A 8.9777 138.10 0.0139 0.000 25 32 0.15808 26 32 -0.22716 27 32 -0.21752 27 33 0.30355 27 34 0.15639 30 34 0.36736 30 35 -0.24227 18 Singlet-A 9.0387 137.17 0.0026 0.000 25 31 0.15160 25 32 -0.28013 26 32 0.46766 26 34 -0.12722 27 32 -0.18477 27 33 0.24853 28 32 0.11087 19 Singlet-A 9.1572 135.40 0.0035 0.000 25 32 0.51709 25 33 0.10323 25 34 -0.13988 26 31 0.15757 26 32 0.29382 26 33 0.20723 20 Singlet-A 9.1781 135.09 0.0258 0.000 24 31 -0.12562 25 32 -0.10013 29 34 0.25445 29 35 0.56271 30 35 -0.22843 PT1419.600S Fri Sep 30 02:31:02 2022 -19.14773 -19.14568 -19.12907 -19.12448 -19.12038 -19.10339 -1.04282 -1.03112 -1.01857 -1.01142 -1.01091 -0.98826 -0.56918 -0.55903 -0.54452 -0.53445 -0.52741 -0.51279 -0.44498 -0.43057 -0.40398 -0.39792 -0.39155 -0.36665 -0.34529 -0.34225 -0.32595 -0.32191 -0.31528 -0.29910 -0.00749 0.02689 0.03753 0.05350 0.06015 0.10186 0.10980 0.11333 0.11922 0.13018 0.14564 0.15072 0.16058 0.17084 0.17642 0.17994 0.18661 0.20234 0.21218 0.21921 0.23108 0.23968 0.24220 0.25031 0.25312 0.25781 0.27211 0.28023 0.28621 0.29617 0.31770 0.34275 0.36995 0.37893 0.41725 0.45584 0.48379 0.50382 0.51161 0.51841 0.54181 0.54281 0.55714 0.57517 0.59902 0.60462 0.61927 0.64394 0.90867 0.92046 0.95387 0.96480 0.97837 0.99193 0.99946 1.00398 1.01443 1.02325 1.02942 1.04287 1.05620 1.06428 1.06660 1.09066 1.09521 1.11064 1.20899 1.23767 1.24704 1.26349 1.26502 1.29252 1.30857 1.31882 1.33553 1.35972 1.38765 1.39146 1.40946 1.43401 1.44756 1.47092 1.51377 1.54388 1.56400 1.58516 1.61449 1.63190 1.65600 1.67409 1.68833 1.72931 1.74686 1.77171 1.80076 1.84363 2.00364 2.01794 2.02462 2.03662 2.04817 2.17470 2.23708 2.27956 2.29180 2.30895 2.33625 2.40440 2.45660 2.47028 2.47766 2.51084 2.53968 2.64761 2.65474 2.67098 2.72596 2.74935 2.77164 2.79470 3.05543 3.07554 3.09761 3.10857 3.12016 3.12742 3.13186 3.14658 3.15012 3.16271 3.19924 3.21758 3.29139 3.29732 3.30813 3.32057 3.35558 3.35886 3.66478 3.67978 3.69824 3.71402 3.71480 3.75858 3.88281 3.88862 3.89816 3.90401 3.91614 3.93568 4.96128 4.96914 4.97085 4.99535 5.02302 5.04875 5.35991 5.36632 5.37946 5.40914 5.43782 5.46219 5.62721 5.63651 5.65482 5.66250 5.67684 5.68768 49.86040 49.86536 49.89461 49.89893 49.92191 49.95390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.661062 0.272302 0.383821 0.302582 0.297757 0.374972 -0.681249 0.270661 -0.582164 0.319573 0.403937 0.276220 -0.701370 0.387368 -0.752290 0.426837 -0.698233 0.360339 -0.00000 -2.0610 -3.2902 -3.3684 5.1399 -32.2696 -36.3205 -43.9904 -3.0226 -3.0150 1.6112 5.2572 1.2064 -6.4636 -3.0226 -3.0150 1.6112 -35.8621 -32.5110 -22.8004 -2.5250 -5.2673 -10.4302 4.3864 -0.4627 -17.1378 -9.8275 -493.2870 -462.5431 -345.9226 -41.8999 7.4363 -27.3482 5.8754 -23.1513 11.6625 -110.5357 -116.9068 -133.3414 5.9637 -6.9892 22.4071 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES20 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8423406 RMSD=9.855e-10 PG=C01 [X(H12O6)] 0 -1.1523880601 -2.0916839994 0.5713661834 0 -1.0784191865 -3.0495212338 0.6007959332 0 -0.9404193608 -1.8250039931 -0.3451217744 0 0.0526497887 2.3969566774 -1.8090930842 0 -0.7826520769 -1.2650447746 -2.7452348653 0 -0.1467816897 -0.9740023076 1.6610926409 0 -0.8437005318 1.9620738383 1.1705052392 0 -1.7567417338 1.967438234 1.4707038779 0 2.1019251473 -0.1452664006 -0.3101595143 0 1.620395721 0.6055849812 -0.6952228202 0 -0.4071430872 1.1762746572 1.6007097008 0 1.8166744006 -0.8907670333 -0.8522648223 0 -0.3651933065 -1.0623288062 -1.903215644 0 -0.3563512003 -0.0842761612 -1.8227398917 0 0.0014272115 1.5837029525 -1.2990847401 0 -0.402128392 1.8121496468 -0.416272836 0 0.41217313 -0.2426990011 1.9863584356 0 1.1781299431 -0.2538175245 1.3820610968 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1524,-2.0917,.5714;-1.0784,-3.0495,.6008;-.9404,-1.825,-.3451;.0527,2.397,-1.8091;-.7827,-1.265,-2.7452;-.1468,-.974,1.6611;-.8437,1.9621,1.1705;-1.7567,1.9674,1.4707;2.1019,-.1453,-.3102;1.6204,.6056,-.6952;-.4071,1.1763,1.6007;1.8167,-.8908,-.8523;-.3652,-1.0623,-1.9032;-.3564,-.0843,-1.8227;.0014,1.5837,-1.2991;-.4021,1.8121,-.4163;.4122,-.2427,1.9864;1.1781,-.2538,1.3821; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF14 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 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 298.3404010071 18 18 18 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) -0.0146560908 0.000000 0.961140 0.000000 0.977752 1.553463 0.000000 5.221743 6.062261 4.577592 0.000000 3.438005 3.803650 2.469613 3.870962 0.000000 1.856868 2.509971 2.319259 4.842037 4.461475 0.000000 4.109405 5.049331 4.080250 3.141747 5.074548 3.057272 0.000000 4.201253 5.136803 4.283249 3.770338 5.401105 3.358615 0.961141 0.000000 3.893094 4.402173 3.475428 3.592942 3.937548 3.103115 3.912795 4.745978 0.000000 4.070361 4.724729 3.547972 2.628221 3.671028 3.342190 3.375318 4.236855 0.971557 0.000000 3.506350 4.394063 3.616396 3.650785 4.998828 2.166824 0.996563 1.569795 3.419549 3.115751 0.000000 3.504891 3.892708 2.954921 3.851809 3.237270 3.190463 4.394075 5.131747 0.964892 1.517319 3.903218 0.000000 2.793350 3.275317 1.827625 3.485700 0.961437 3.572086 4.338633 4.743335 3.076606 2.860725 4.158196 2.427855 0.000000 3.224144 3.897125 2.356825 2.514753 1.557865 3.601753 3.658493 4.125215 2.886995 2.377968 3.648503 2.512825 0.981398 0.000000 4.282329 5.122732 3.662841 0.961308 3.289604 3.914904 2.637476 3.303050 2.894719 1.985554 2.956643 3.101253 2.738771 1.784482 0.000000 4.096125 5.012748 3.677459 1.577584 3.877884 3.484723 1.653883 2.328041 3.180098 2.371543 2.114848 3.524051 3.236509 2.361499 0.997197 0.000000 2.805138 3.466973 3.125539 4.637078 4.986058 0.976234 2.665306 3.139235 2.852849 3.061089 1.683297 3.232708 4.050294 3.889082 3.781348 3.264679 0.000000 3.076734 3.676731 3.152783 4.298462 4.679938 1.533596 3.007113 3.681753 1.931008 2.291131 2.146174 2.409493 3.718680 3.557264 3.456827 3.162189 0.975699 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8559,1.4066,-.7667;-2.7477,1.7078,-.5721;-1.8848,.4294,-.7575;1.6966,-2.4152,-.5681;-2.115,-2.0049,-1.1046;-.3906,1.8718,.2747;2.1869,.6749,-.8527;2.2341,1.1438,-1.6904;-.1054,-.6829,2.0128;.4526,-1.1669,1.3817;1.6076,1.2209,-.2531;-1.0008,-.9022,1.7278;-1.6288,-1.3705,-.5701;-.6778,-1.5929,-.6665;1.0881,-1.6846,-.4268;1.563,-.848,-.6894;.4381,1.8363,.7895;.2794,1.1172,1.4295; 1.5836443 1.4684755 1.1788236 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= 342 RedAO= T EigKep= 2.91D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.847191698172 -458.861380787405 -0.014189089232 -458.861478331197 -0.000097543793 -458.861539372111 -0.000061040914 -458.861553095397 -0.000013723285 -458.861553247575 -0.000000152179 -458.861553285650 -0.000000038075 -458.861553289397 -0.000000003747 -458.861553289444 -0.000000000046 -458.861553289472 -0.000000000028 -458.861553289 10 4.573246047405e+02 -1.682198218419e+03 4.676863154723e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. Fock matrices will be formed incrementally for 20 cycles. PT508.900S Fri Sep 30 02:32:08 2022 -19.14539 -19.14354 -19.12787 -19.12374 -19.12019 -19.10330 -1.03974 -1.02816 -1.01603 -1.00928 -1.00883 -0.98655 -0.56590 -0.55596 -0.54183 -0.53232 -0.52557 -0.51141 -0.44319 -0.42973 -0.40373 -0.39772 -0.39144 -0.36705 -0.34385 -0.34074 -0.32562 -0.32132 -0.31547 -0.29960 -0.00751 0.02626 0.03702 0.05285 0.05961 0.10076 0.11002 0.11395 0.11841 0.13000 0.14500 0.14928 0.15948 0.16932 0.17438 0.17741 0.18516 0.20083 0.21041 0.21592 0.22506 0.23649 0.23904 0.24678 0.24935 0.25687 0.27036 0.27454 0.28237 0.29429 0.31195 0.33332 0.35911 0.36158 0.40120 0.43150 0.46303 0.48047 0.48764 0.48877 0.50477 0.51488 0.52063 0.53544 0.53869 0.55574 0.57244 0.58468 0.60306 0.60846 0.65751 0.66477 0.68506 0.68791 0.70035 0.70943 0.73832 0.74354 0.75941 0.76546 0.78764 0.81627 0.82029 0.83019 0.83902 0.84514 0.87158 0.88647 0.89485 0.90259 0.91525 0.92098 0.92990 0.94052 0.95568 0.95984 0.97408 0.99080 1.01110 1.01309 1.02905 1.03327 1.04090 1.05277 1.06299 1.06898 1.07956 1.09949 1.11664 1.12538 1.13387 1.15649 1.16068 1.17112 1.19580 1.20072 1.21283 1.22782 1.22928 1.26922 1.27926 1.29856 1.31034 1.32637 1.33993 1.36155 1.36684 1.38954 1.39893 1.41447 1.42344 1.44841 1.48491 1.50200 1.53498 1.54026 1.54855 1.57164 1.58485 1.59429 1.61738 1.68049 1.68552 1.70655 1.76029 1.78469 1.80924 1.81722 1.89200 1.94770 2.00038 2.02091 2.07724 2.11127 2.14752 2.20028 2.22011 2.28802 2.64205 2.66582 2.69646 2.71940 2.72710 2.75108 2.76580 2.82643 2.84434 2.89184 2.91808 2.93175 3.05848 3.11185 3.13172 3.13905 3.17683 3.19052 3.20803 3.22570 3.23610 3.28977 3.30367 3.32244 3.34181 3.35561 3.37130 3.38097 3.39883 3.40843 3.42611 3.43441 3.44903 3.46210 3.46729 3.47361 3.49550 3.50623 3.51872 3.54816 3.56020 3.60397 3.75031 3.79818 3.82071 3.85661 3.86622 3.93888 3.97645 3.99351 4.00222 4.02019 4.07069 4.11593 4.12979 4.14030 4.15691 4.18465 4.22744 4.27023 4.30780 4.32508 4.34065 4.35465 4.37664 4.39468 4.61236 4.63046 4.63140 4.65335 4.66867 4.72301 4.80153 4.80870 4.84077 4.86060 4.86892 4.87606 5.02669 5.05514 5.07644 5.10516 5.11732 5.12440 5.12850 5.14529 5.15317 5.16955 5.19221 5.22745 5.24229 5.24580 5.26806 5.28132 5.28600 5.30134 5.31205 5.33622 5.34346 5.39154 5.40142 5.42673 5.43627 5.44429 5.45755 5.46421 5.48155 5.50016 5.50953 5.54516 5.56773 5.58859 5.59774 5.60012 5.61124 5.61767 5.66420 5.68703 5.72522 5.73697 5.75181 5.77940 5.78208 5.79504 5.81205 5.89551 6.89657 6.93548 6.96407 6.97246 6.99234 7.00372 7.01662 7.03895 7.05235 7.06463 7.07802 7.12818 14.34035 14.34773 14.36066 14.36640 14.37644 14.38049 14.39865 14.41065 14.41474 14.41828 14.42406 14.43068 14.43582 14.44373 14.45118 14.47081 14.47777 14.49556 14.65681 14.66286 14.66668 14.67196 14.67998 14.70038 15.03870 15.04904 15.05416 15.07357 15.10117 15.10894 49.97955 49.99070 50.00870 50.02762 50.04204 50.06777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.657339 0.234227 0.413151 0.245110 0.255295 0.378918 -0.703579 0.225967 -0.545293 0.305653 0.461573 0.248353 -0.661014 0.398781 -0.711346 0.477574 -0.698329 0.332300 -0.00000 -1.8920 -3.0810 -3.1510 4.7959 -32.1495 -36.0760 -43.4141 -2.8887 -2.8656 1.5072 5.0637 1.1372 -6.2009 -2.8887 -2.8656 1.5072 -33.9317 -30.4214 -20.9003 -2.3583 -5.2401 -10.0219 4.4844 -0.1462 -16.7059 -9.2622 -490.7719 -459.6303 -339.2094 -40.0984 6.3218 -27.2621 6.3510 -22.1840 10.5764 -110.9737 -117.2450 -132.7648 5.8389 -5.8134 21.9565 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES20 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8615533 RMSD=1.645e-09 Dipole=-1.0000137,-0.1862281,-1.5891941 Quadrupole=-4.9925767,5.1748398,-0.1822631,-0.9741488,-0.5925635,-1.1442696 PG=C01 [X(H12O6)] 0 -1.1523880601 -2.0916839994 0.5713661834 0 -1.0784191865 -3.0495212338 0.6007959332 0 -0.9404193608 -1.8250039931 -0.3451217744 0 0.0526497887 2.3969566774 -1.8090930842 0 -0.7826520769 -1.2650447746 -2.7452348653 0 -0.1467816897 -0.9740023076 1.6610926409 0 -0.8437005318 1.9620738383 1.1705052392 0 -1.7567417338 1.967438234 1.4707038779 0 2.1019251473 -0.1452664006 -0.3101595143 0 1.620395721 0.6055849812 -0.6952228202 0 -0.4071430872 1.1762746572 1.6007097008 0 1.8166744006 -0.8907670333 -0.8522648223 0 -0.3651933065 -1.0623288062 -1.903215644 0 -0.3563512003 -0.0842761612 -1.8227398917 0 0.0014272115 1.5837029525 -1.2990847401 0 -0.402128392 1.8121496468 -0.416272836 0 0.41217313 -0.2426990011 1.9863584356 0 1.1781299431 -0.2538175245 1.3820610968