Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF21 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5414,.4491,-1.5073;1.5946,.9031,-.6505;1.4641,-.4887,-1.2585;.305,1.8346,1.0175;.7009,-1.0491,2.0118;-.2602,-1.0591,2.0712;-1.2725,.7354,-1.6187;-.2991,.6843,-1.688;.9198,-.1165,1.7927;-1.5321,-.1656,-1.3399;1.2183,1.4816,1.1564;1.668,2.1134,1.7257;-1.7741,-1.8871,-.7808;-.8221,-2.0977,-.7092;-2.0556,-1.7742,.1328;.9647,-2.1167,-.4457;1.4813,-2.9282,-.4276;.9325,-1.7922,.4868;-1.2978,2.241,.6177;-1.371,1.7005,-.2067;-1.2485,3.151,.3089; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071437/Gau-19602.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071437/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 7H2O-solo/ CONF21 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 -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 R20 R21 R22 R23 1 1 1 2 3 4 4 5 5 5 7 7 7 9 10 11 13 13 14 16 16 19 19 2 3 8 11 16 11 19 6 9 18 8 10 20 11 13 12 14 15 16 17 18 20 21 0.9712 0.9733 1.8643 1.9342 1.8869 0.9889 1.7011 0.963 0.9827 1.7121 0.9772 0.9782 1.7132 1.7458 1.8261 0.9621 0.9777 0.9626 1.8062 0.9622 0.9879 0.9885 0.9622 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 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 2 2 3 1 1 6 6 9 8 8 10 2 2 2 4 4 9 10 10 14 3 3 3 14 14 17 4 4 20 1 1 1 2 3 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 8 8 11 16 9 18 18 10 20 20 4 9 12 9 12 12 14 15 15 14 17 18 17 18 18 20 21 21 103.258 94.6229 93.8918 162.4333 164.2472 104.2357 100.691 100.5562 103.6696 98.3437 105.5849 98.9322 95.7387 131.1696 102.7086 106.2805 117.7378 95.536 102.6418 103.9182 100.9466 126.4156 97.5801 122.8728 95.8589 106.067 97.7682 104.6663 104.6703 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 1 5 7 13 5 7 11 1 5 7 13 5 7 4 8 9 10 14 18 20 4 8 9 10 14 18 20 19 7 11 13 16 16 19 19 7 11 13 16 16 19 6 4 3 3 4 1 2 6 4 3 3 4 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.3144 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 172.9443 172.1786 172.234 167.495 174.4268 172.376 187.4883 187.9458 175.7406 179.162 180.5687 187.4883 180.0435 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 8 2 8 2 2 3 3 1 1 1 1 1 1 6 6 6 18 18 18 6 6 6 9 9 9 8 8 20 20 8 8 10 10 2 2 9 9 12 12 10 10 10 15 15 15 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 2 2 3 3 7 7 7 7 11 11 11 16 16 16 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 11 11 16 16 10 20 10 20 4 9 12 14 17 18 2 4 12 2 4 12 3 14 17 3 14 17 14 15 14 15 4 21 4 21 20 21 20 21 20 21 3 17 18 3 17 18 -51.0352 44.0715 46.2048 -49.4782 -100.9313 5.7046 2.4145 109.0504 -58.5348 45.3287 -179.4943 55.3534 -158.5831 -42.1523 -104.0912 -4.3346 112.7968 -1.7871 97.9694 -144.8991 106.9902 5.8601 -120.8164 1.0409 -100.0892 133.2342 5.0771 110.0737 -96.1896 8.807 -19.042 87.0375 86.9207 -166.9998 19.7976 -87.0288 -76.8499 176.3237 157.7963 50.9699 -8.9911 -157.9841 89.117 -111.6835 99.3235 -13.5754 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|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 245 A 238 A 364 245 392.8824276035 21 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= 238 RedAO= T EigKep= 3.43D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 38 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00083 0.00213 0.00302 0.00387 0.00545 0.00630 0.00803 0.00886 0.01001 0.01143 0.01455 0.01585 0.01948 0.02228 0.02773 0.03092 0.03622 0.03696 0.04106 0.04400 0.04479 0.04964 0.05045 0.05365 0.05488 0.05983 0.06038 0.06193 0.06451 0.06613 0.07025 0.07242 0.07335 0.07697 0.07864 0.08376 0.08559 0.09331 0.10065 0.10422 0.13205 0.13603 0.46475 0.46920 0.47131 0.48348 0.49044 0.50739 0.51379 0.52045 0.53905 0.55075 0.55108 0.55127 0.55317 0.62933 -6.72159292e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.84662 1.84644 3.50075 3.52645 3.54724 1.86538 3.32341 1.82396 1.85798 3.30987 1.85380 1.85311 3.32846 3.36289 3.46932 1.82338 1.85664 1.82363 3.37951 1.82360 1.86558 1.86688 1.82372 1.81043 1.67513 1.64790 2.90302 2.88183 1.83421 1.93645 1.78438 1.80479 1.70817 1.82978 1.76226 1.58010 2.21213 1.91181 1.85950 2.09953 1.68145 1.91607 1.83319 1.71961 2.16753 1.66879 2.09985 1.89787 1.85571 1.72576 1.94401 1.83897 3.04775 3.02245 3.01833 2.97322 3.03598 2.97835 3.00653 3.33371 3.29494 3.13011 3.12383 3.24558 3.19920 3.19456 -0.98649 0.68981 0.72218 -0.97536 -1.81263 0.03207 0.00078 1.84548 -0.82081 1.09955 -2.92289 1.06507 -2.84519 -0.85389 -2.30910 -0.54710 1.64534 -0.30425 1.45775 -2.63299 2.23282 0.50721 -1.83114 0.30931 -1.41631 2.52853 0.23157 2.10488 -1.51634 0.35697 -0.18144 1.81090 1.65595 -2.63490 0.13960 -1.77106 -1.46454 2.90799 2.47835 0.56770 -0.20576 -2.59970 1.50285 -2.14549 1.74376 -0.43688 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00002 -0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 -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 0.00014 0.00019 -0.00144 -0.00124 -0.00179 -0.00002 0.00124 0.00003 -0.00001 -0.00019 0.00013 0.00009 0.00031 0.00091 -0.00049 0.00001 0.00015 0.00003 -0.00101 0.00005 0.00017 -0.00002 0.00003 -0.00055 -0.00045 0.00033 0.00131 -0.00166 0.00026 -0.00024 0.00034 0.00002 0.00055 0.00139 0.00079 0.00012 -0.00033 -0.00108 0.00025 0.00014 -0.00177 -0.00104 0.00024 0.00179 0.00062 0.00095 -0.00162 -0.00137 -0.00016 -0.00008 -0.00113 0.00009 -0.00115 0.00016 -0.00067 0.00005 0.00051 -0.00054 -0.00039 0.00099 -0.00112 -0.00004 0.00022 -0.00043 0.00042 0.00006 -0.00462 -0.00447 0.00692 0.00736 0.00032 0.00194 -0.00020 0.00142 0.00242 0.00141 0.00151 -0.00674 -0.00662 -0.00582 0.00253 0.00330 0.00291 0.00236 0.00312 0.00273 -0.00074 -0.00276 0.00039 -0.00099 -0.00301 0.00014 0.00031 -0.00033 -0.00056 -0.00121 0.00017 -0.00116 0.00055 -0.00078 0.00038 0.00071 0.00038 0.00071 0.00075 0.00108 -0.00074 -0.00228 0.00080 0.00082 -0.00072 0.00236 -0.00012 -0.00018 0.00163 0.00143 0.00188 0.00006 -0.00114 -0.00000 0.00005 0.00023 -0.00012 -0.00005 -0.00025 -0.00098 0.00016 0.00000 -0.00012 -0.00001 0.00081 -0.00004 -0.00016 0.00004 -0.00001 0.00060 0.00059 -0.00046 -0.00161 0.00219 -0.00031 0.00009 -0.00051 -0.00006 -0.00060 -0.00163 -0.00090 0.00009 0.00054 0.00098 -0.00027 -0.00033 0.00189 0.00109 -0.00024 -0.00245 -0.00096 -0.00077 0.00209 0.00176 0.00018 0.00024 0.00124 -0.00010 0.00119 -0.00025 0.00090 0.00001 -0.00033 0.00045 0.00036 -0.00098 0.00153 -0.00016 -0.00005 0.00021 -0.00036 -0.00008 0.00636 0.00612 -0.00868 -0.00924 -0.00061 -0.00253 -0.00005 -0.00197 -0.00363 -0.00269 -0.00273 0.00882 0.00833 0.00756 -0.00221 -0.00300 -0.00301 -0.00230 -0.00309 -0.00310 0.00005 0.00272 -0.00138 0.00051 0.00317 -0.00093 0.00001 0.00074 0.00097 0.00169 -0.00016 0.00135 -0.00062 0.00088 -0.00050 -0.00093 -0.00067 -0.00111 -0.00069 -0.00113 0.00049 0.00280 -0.00102 -0.00122 0.00110 -0.00273 0.00003 0.00001 0.00019 0.00019 0.00010 0.00003 0.00010 0.00003 0.00004 0.00004 0.00001 0.00004 0.00006 -0.00008 -0.00032 0.00001 0.00003 0.00002 -0.00020 0.00001 0.00000 0.00002 0.00002 0.00005 0.00014 -0.00013 -0.00029 0.00053 -0.00005 -0.00015 -0.00017 -0.00003 -0.00005 -0.00024 -0.00011 0.00021 0.00022 -0.00010 -0.00002 -0.00020 0.00012 0.00004 -0.00000 -0.00067 -0.00034 0.00017 0.00047 0.00039 0.00003 0.00016 0.00011 -0.00001 0.00005 -0.00009 0.00023 0.00006 0.00018 -0.00009 -0.00003 0.00001 0.00041 -0.00020 0.00016 -0.00022 0.00006 -0.00003 0.00174 0.00165 -0.00176 -0.00188 -0.00029 -0.00058 -0.00025 -0.00055 -0.00121 -0.00128 -0.00122 0.00208 0.00172 0.00175 0.00032 0.00030 -0.00010 0.00005 0.00004 -0.00037 -0.00070 -0.00004 -0.00100 -0.00049 0.00016 -0.00079 0.00033 0.00040 0.00041 0.00049 0.00002 0.00019 -0.00008 0.00010 -0.00012 -0.00022 -0.00030 -0.00040 0.00006 -0.00005 -0.00026 0.00052 -0.00022 -0.00040 0.00038 -0.00036 1.84665 1.84645 3.50094 3.52664 3.54734 1.86542 3.32350 1.82399 1.85801 3.30992 1.85381 1.85316 3.32853 3.36281 3.46900 1.82339 1.85667 1.82365 3.37932 1.82361 1.86559 1.86690 1.82374 1.81048 1.67528 1.64776 2.90273 2.88236 1.83417 1.93629 1.78421 1.80476 1.70812 1.82954 1.76215 1.58030 2.21234 1.91171 1.85947 2.09933 1.68158 1.91611 1.83318 1.71894 2.16719 1.66897 2.10031 1.89826 1.85574 1.72592 1.94412 1.83896 3.04780 3.02236 3.01856 2.97328 3.03616 2.97826 3.00650 3.33372 3.29535 3.12991 3.12399 3.24536 3.19927 3.19453 -0.98475 0.69145 0.72042 -0.97724 -1.81292 0.03149 0.00053 1.84493 -0.82202 1.09827 -2.92411 1.06714 -2.84348 -0.85214 -2.30879 -0.54680 1.64524 -0.30420 1.45779 -2.63336 2.23213 0.50716 -1.83214 0.30882 -1.41614 2.52774 0.23190 2.10528 -1.51593 0.35745 -0.18142 1.81109 1.65588 -2.63480 0.13948 -1.77128 -1.46484 2.90759 2.47841 0.56765 -0.20602 -2.59918 1.50263 -2.14589 1.74414 -0.43725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001189 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.361943e-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 R20 R21 R22 R23 1 1 1 2 3 4 4 5 5 5 7 7 7 9 10 11 13 13 14 16 16 19 19 2 3 8 11 16 11 19 6 9 18 8 10 20 11 13 12 14 15 16 17 18 20 21 0.9772 0.9771 1.8525 1.8661 1.8771 0.9871 1.7587 0.9652 0.9832 1.7515 0.981 0.9806 1.7613 1.7796 1.8359 0.9649 0.9825 0.965 1.7884 0.965 0.9872 0.9879 0.9651 -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 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 2 2 3 1 1 6 6 9 8 8 10 2 2 2 4 4 9 10 10 14 3 3 3 14 14 17 4 4 20 1 1 1 2 3 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 8 8 11 16 9 18 18 10 20 20 4 9 12 9 12 12 14 15 15 14 17 18 17 18 18 20 21 21 103.7298 95.9781 94.4175 166.331 165.1164 105.0925 110.9502 102.2375 103.4071 97.8712 104.8387 100.9703 90.5328 126.7455 109.5388 106.5414 120.294 96.3401 109.7826 105.0338 98.5265 124.1903 95.6148 120.3125 108.7397 106.3244 98.8788 111.3833 105.365 -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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 11 1 5 7 13 5 7 11 1 5 7 13 5 4 8 9 10 14 18 20 4 8 9 10 14 18 19 7 11 13 16 16 19 19 7 11 13 16 16 6 4 3 3 4 1 2 6 4 3 3 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.6234 -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 = 0.0 173.1733 172.9375 170.3531 173.9486 170.6467 172.2612 191.0074 188.7862 179.342 178.9825 185.9581 183.3009 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 8 2 8 2 2 3 3 1 1 1 1 1 1 6 6 6 18 18 18 6 6 6 9 9 9 8 8 20 20 8 8 10 10 2 2 9 9 12 12 10 10 10 15 15 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 2 2 3 3 7 7 7 7 11 11 11 16 16 16 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 16 16 16 16 16 11 11 16 16 10 20 10 20 4 9 12 14 17 18 2 4 12 2 4 12 3 14 17 3 14 17 14 15 14 15 4 21 4 21 20 21 20 21 20 21 3 17 18 3 17 -56.5219 39.5229 41.3778 -55.8842 -103.8561 1.8374 0.0445 105.738 -47.0288 62.9998 -167.4694 61.0238 -163.0176 -48.9241 -132.3019 -31.3467 94.271 -17.4323 83.5229 -150.8593 127.9313 29.0607 -104.9165 17.7221 -81.1484 144.8744 13.2681 120.6006 -86.8798 20.4527 -10.3955 103.7568 94.8791 -150.9687 7.9983 -101.4741 -83.912 166.6156 141.9991 32.5267 -11.7892 -148.9516 86.1068 -122.9277 99.91 -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|-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) -0.0187904754 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5414,.449,-1.5073;1.5946,.9031,-.6505;1.4641,-.4887,-1.2585;.305,1.8346,1.0175;.7009,-1.0491,2.0118;-.2602,-1.0591,2.0712;-1.2725,.7354,-1.6187;-.2991,.6843,-1.6879;.9198,-.1165,1.7927;-1.5321,-.1656,-1.3399;1.2183,1.4816,1.1564;1.668,2.1134,1.7257;-1.7741,-1.8871,-.7808;-.8221,-2.0977,-.7092;-2.0556,-1.7742,.1328;.9647,-2.1167,-.4457;1.4813,-2.9281,-.4276;.9325,-1.7922,.4868;-1.2978,2.241,.6177;-1.371,1.7005,-.2067;-1.2485,3.151,.3089; 0.000000 0.971163 0.000000 0.973275 1.524455 0.000000 3.134198 2.305004 3.452741 0.000000 3.915996 3.420203 3.404617 3.075855 0.000000 4.280876 3.833821 3.792810 3.130919 0.962983 0.000000 2.830666 3.030880 3.019449 3.262912 4.501060 4.226157 0.000000 1.864264 2.170364 2.160798 3.001289 4.206275 4.143902 0.977216 0.000000 3.405328 2.732059 3.121654 2.187571 0.982736 1.535756 4.143681 3.773864 0.000000 3.138834 3.375488 3.014622 3.596254 4.123187 3.748541 0.978225 1.537431 3.978403 0.000000 2.875032 1.934178 3.126382 0.988947 2.721024 3.078605 3.802939 3.320924 1.745799 4.063184 0.000000 3.638471 2.667668 3.964630 1.561089 3.319488 3.728553 4.661620 4.191047 2.353035 4.983212 0.962052 0.000000 4.120441 4.376146 3.559414 4.626778 3.824421 3.333352 2.798408 3.100071 4.124952 1.826099 4.904599 5.842474 0.000000 3.564994 3.853458 2.849066 4.440129 3.289812 3.020791 3.009428 2.995155 3.635833 2.152889 4.522742 5.464718 0.977667 0.000000 4.535575 4.594130 3.997041 4.402106 3.413888 2.737207 3.159005 3.527702 3.789031 2.242901 4.729341 5.613952 0.962585 1.528114 0.000000 2.835935 3.091585 1.886878 4.264780 2.692279 2.992255 3.809925 3.314475 3.002187 3.292462 3.946945 4.806584 2.768786 1.806239 3.094213 0.000000 3.546089 3.839421 2.577119 5.114260 3.176570 3.573605 4.735415 4.219960 3.626385 4.188650 4.692983 5.485367 3.436086 2.464716 3.762400 0.962162 0.000000 3.061147 2.999468 2.242303 3.718744 1.712125 2.114339 3.960386 3.518486 2.124531 3.472371 3.353787 4.162926 2.990296 2.145376 3.009105 0.987855 1.558115 0.000000 3.973383 3.429897 4.312684 1.701119 4.094243 3.752252 2.696160 2.955825 3.443248 3.111116 2.682795 3.168495 4.384483 4.561962 4.114806 5.023823 5.961232 4.610674 0.000000 3.426356 3.102858 3.733161 2.079795 4.095666 3.746661 1.713195 2.091857 3.542134 2.189171 2.934331 3.624894 3.655486 3.870416 3.557742 4.481429 5.441406 4.241020 0.988512 0.000000 4.287519 3.749240 4.802310 2.156022 4.933615 4.669743 3.090530 3.312622 4.192792 3.714651 3.096809 3.404352 5.181248 5.363486 4.993982 5.763300 6.704493 5.405904 0.962182 1.544251 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0911,-.1795,2.1502;-.7142,-.7157,1.6332;.7692,-.3822,1.7427;-2.0238,-.6911,-.2635;.5959,-1.9438,-1.2776;.5585,-1.2493,-1.9436;-.4482,2.0705,.4702;-.3487,1.366,1.1401;-.2606,-1.8687,-.8017;.3633,1.9918,-.0704;-1.6757,-1.5153,.1577;-2.3973,-2.1514,.1424;1.9173,1.6309,-.9589;2.142,.8356,-.4366;1.6033,1.2765,-1.797;2.1689,-.6979,.5173;2.9761,-1.1931,.6874;1.6532,-1.2314,-.1348;-2.3936,.8314,-.9261;-1.6936,1.3527,-.462;-3.215,1.0907,-.4974; 1.2464500 1.0612912 0.8770097 -19.12675 -19.12673 -19.12494 -19.12399 -19.12251 -19.11605 -19.11368 -1.03030 -1.02145 -1.01812 -1.00877 -1.00600 -1.00320 -0.99175 -0.54342 -0.54146 -0.53264 -0.52922 -0.52715 -0.52287 -0.52109 -0.43572 -0.42015 -0.41446 -0.40445 -0.39563 -0.39412 -0.37574 -0.32893 -0.32642 -0.32466 -0.32307 -0.32125 -0.31850 -0.31390 0.00447 0.04357 0.05543 0.06004 0.08191 0.09323 0.10864 0.11231 0.11599 0.13103 0.14703 0.15143 0.15710 0.16238 0.16643 0.17313 0.17951 0.19335 0.20468 0.20544 0.21115 0.22276 0.22427 0.22947 0.24035 0.24769 0.25257 0.26288 0.27020 0.27618 0.27856 0.28767 0.28880 0.29937 0.30225 0.34633 0.36908 0.42117 0.43411 0.45869 0.48256 0.49533 0.51365 0.51777 0.52621 0.53540 0.54463 0.56052 0.57495 0.59120 0.59707 0.61960 0.63546 0.64772 0.66240 0.67469 0.92266 0.94933 0.95321 0.95396 0.96492 0.97975 0.98092 0.99988 1.01040 1.02602 1.03729 1.05373 1.05633 1.06774 1.08136 1.08276 1.09236 1.09972 1.11871 1.13213 1.13869 1.21011 1.23133 1.23415 1.26210 1.27732 1.28943 1.29473 1.33456 1.33902 1.36483 1.37700 1.39361 1.41501 1.42939 1.43483 1.44899 1.45395 1.47706 1.50885 1.54701 1.56133 1.56753 1.59716 1.60774 1.61632 1.63249 1.65221 1.68165 1.70151 1.71103 1.74668 1.77306 1.79444 1.82644 1.83916 2.01929 2.03116 2.03603 2.05720 2.07635 2.21477 2.25982 2.31146 2.31971 2.32669 2.35551 2.38183 2.41420 2.47301 2.55058 2.56560 2.62216 2.63545 2.64466 2.68644 2.69527 2.71682 2.75348 2.75860 2.77976 2.80914 2.81515 2.84103 3.06128 3.06753 3.08604 3.08633 3.10796 3.11847 3.13172 3.13351 3.14577 3.15420 3.16647 3.17526 3.18823 3.21193 3.30238 3.31503 3.32167 3.33919 3.35809 3.36484 3.38264 3.67390 3.67786 3.71066 3.71881 3.73027 3.74963 3.79113 3.89645 3.90008 3.91631 3.92974 3.93957 3.95020 3.95827 5.00104 5.00879 5.02064 5.02376 5.03666 5.04448 5.06423 5.36157 5.37462 5.40731 5.42673 5.45036 5.48976 5.49901 5.65593 5.66441 5.66840 5.67783 5.68235 5.72910 5.76685 49.88079 49.89434 49.91801 49.92207 49.93234 49.93927 49.97632 1-A. -1.5178 -4.7194 -3.1149 5.8548 -31.8809 -60.1664 -55.5483 -1.7127 -1.2335 -3.4105 17.3176 -10.9679 -6.3498 -1.7127 -1.2335 -3.4105 -32.3002 -31.5957 -39.4978 -22.1641 -33.6915 17.4439 15.3667 1.6578 9.1804 -3.7690 -540.7674 -729.1726 -453.4879 -73.1369 20.4861 22.6178 -44.0868 -22.3045 -3.4847 -200.8545 -208.6111 -193.5715 4.6515 23.3067 9.3563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5519,.3751,-1.3864;1.5712,.84,-.5271;1.403,-.559,-1.1415;.2875,1.8792,1.0317;1.1174,-1.0416,2.1177;.3188,-1.1244,2.6534;-1.2088,.8111,-1.775;-.233,.7138,-1.7488;1.1502,-.0956,1.8517;-1.533,-.0882,-1.5559;1.2067,1.544,1.1622;1.6933,2.2449,1.6128;-1.8452,-1.83,-1.0671;-.9266,-2.0286,-.7806;-2.3703,-1.853,-.2578;.8056,-2.1551,-.3546;1.2647,-3.0007,-.4277;.9257,-1.8539,.5779;-1.3872,2.1864,.5912;-1.3993,1.7341,-.287;-1.535,3.1206,.3998; 0.000000 0.977192 0.000000 0.977091 1.537155 0.000000 3.115807 2.271098 3.451352 0.000000 3.804562 3.277361 3.307084 3.224709 0.000000 4.482109 3.942465 3.987033 3.413557 0.965199 0.000000 2.821785 3.047435 3.016641 3.355206 4.898643 5.068575 0.000000 1.852519 2.182614 2.159947 3.059448 4.455847 4.802362 0.980991 0.000000 3.296668 2.590559 3.039319 2.305700 0.983199 1.546763 4.420346 3.940987 0.000000 3.124014 3.399402 3.002231 3.725624 4.629157 4.713961 0.980625 1.539505 4.337151 0.000000 2.825085 1.866116 3.125424 0.987119 2.757913 3.183173 3.872919 3.352048 1.779564 4.190270 0.000000 3.537142 2.562783 3.941085 1.564531 3.374554 3.784804 4.685648 4.165957 2.414575 5.088490 0.964889 0.000000 4.062574 4.369492 3.488822 4.765668 4.420646 4.361580 2.807357 3.087799 4.527678 1.835885 5.066418 6.025628 0.000000 3.505405 3.812148 2.777998 4.475448 3.681439 3.763181 3.021948 2.989829 3.870239 2.175807 4.592375 5.554809 0.982491 0.000000 4.649937 4.781286 4.085765 4.759858 4.297227 4.029612 3.278439 3.657782 4.464588 2.345422 5.133425 6.066771 0.965025 1.545455 0.000000 2.832570 3.096164 1.877120 4.297149 2.729369 3.216727 3.856629 3.354531 3.037703 3.344309 4.018083 4.900879 2.764104 1.788362 3.191754 0.000000 3.521066 3.854194 2.547680 5.186371 3.215500 3.729450 4.739549 4.217338 3.694386 4.193203 4.815200 5.644856 3.383931 2.423127 3.815711 0.965010 0.000000 3.036294 2.982385 2.204726 3.814331 1.751510 2.282177 4.146593 3.653615 2.182775 3.703513 3.459240 4.296594 3.222507 2.303750 3.400332 0.987225 1.562500 0.000000 3.978655 3.437397 4.280704 1.758672 4.361490 4.257262 2.742659 2.996023 3.637896 3.131276 2.732608 3.245992 4.369350 4.456486 4.243131 4.954906 5.914120 4.655466 0.000000 3.429974 3.111435 3.720375 2.145975 4.452036 4.446234 1.761347 2.130243 3.797549 2.224555 2.987932 3.665260 3.675652 3.824295 3.716364 4.471230 5.434641 4.362030 0.987910 0.000000 4.500776 3.963474 4.954487 2.293892 5.225920 5.151294 3.189063 3.479131 4.434207 3.757810 3.253319 3.558091 5.172725 5.317749 5.086028 5.820714 6.781907 5.552721 0.965073 1.553246 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0498,-.1717,2.0425;-.7549,-.6171,1.5333;.7719,-.4486,1.5921;-2.1468,-.4115,-.2494;.2527,-2.429,-1.0051;.2125,-2.2052,-1.9431;-.1922,2.2032,.5252;-.162,1.4484,1.1511;-.5673,-2.0507,-.6163;.6139,2.0796,-.0193;-1.9191,-1.2499,.2193;-2.75,-1.7194,.3617;2.1383,1.5681,-.9054;2.1887,.6649,-.5221;1.9426,1.4327,-1.8406;2.0826,-.9048,.3282;2.8834,-1.4029,.5331;1.5053,-1.5108,-.1953;-2.2114,1.1697,-1.0165;-1.513,1.6249,-.4865;-3.0331,1.6299,-.8055; 1.1537495 1.0950632 0.8026600 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -5.97163280e-01 -1.85675172e+00 -1.22549414e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000038760 0.001452183 -0.002924997 0.000295594 0.002047906 0.003553107 -0.000273147 -0.003656122 0.000448066 -0.000638890 0.000642945 0.000319925 0.001377128 -0.001867095 0.001066080 -0.003121500 -0.000503800 0.001288673 -0.001854461 0.001759602 -0.001302448 0.002591533 -0.000214462 -0.000475797 0.000781014 0.002267911 -0.000804198 -0.000741862 -0.002337620 0.000056826 0.001438701 -0.002053804 -0.001919258 0.001634792 0.001842388 0.001600626 -0.002117323 0.000377735 -0.002143780 0.003468847 -0.000823525 -0.000312013 -0.001879325 0.000017934 0.002863232 -0.000978577 0.001625573 -0.002312380 0.001401927 -0.002418363 -0.000425728 0.000732235 -0.000210063 0.001151061 -0.001014911 -0.000898669 0.002292462 -0.000307225 -0.000542391 -0.001514086 -0.000755792 0.003491736 -0.000505371 0.003656122 0.001699463 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361140785801 -535.361144781350 -0.000003995549 -535.361144767035 0.000000014316 -535.361144838017 -0.000000070982 -535.361144838978 -0.000000000961 -535.361144839073 -0.000000000095 -535.361144839085 -0.000000000012 -535.361144839 7 5.335131444442e+02 -2.039222221742e+03 5.836662118200e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT8699.600S Mon Apr 24 16:27:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.703163 0.356637 0.369376 0.436424 -0.690322 0.299628 -0.804188 0.362471 0.419085 0.413049 -0.788512 0.348310 -0.687041 0.390046 0.300294 -0.776098 0.342357 0.415397 -0.766231 0.444204 0.318277 -0.00000 -19.12992 -19.12924 -19.12557 -19.12308 -19.12251 -19.11379 -19.11231 -1.02805 -1.02024 -1.01516 -1.00586 -1.00565 -1.00215 -0.98940 -0.54375 -0.54156 -0.53341 -0.53097 -0.52705 -0.52009 -0.51851 -0.43605 -0.41692 -0.41496 -0.40245 -0.39287 -0.39123 -0.37256 -0.33027 -0.32777 -0.32547 -0.32278 -0.32098 -0.31677 -0.31202 0.00639 0.04387 0.05183 0.06464 0.07954 0.08825 0.11107 0.11337 0.11488 0.12504 0.14771 0.14880 0.15842 0.15969 0.16192 0.16857 0.17792 0.18229 0.19586 0.21154 0.21491 0.21726 0.22865 0.23122 0.23620 0.24509 0.24996 0.26941 0.27099 0.27260 0.27614 0.28284 0.28996 0.29485 0.29864 0.34267 0.36155 0.37588 0.41960 0.45321 0.46082 0.48860 0.50054 0.51248 0.52242 0.53170 0.53850 0.57058 0.57739 0.59430 0.60208 0.60845 0.63089 0.63797 0.65212 0.65979 0.94107 0.94458 0.95462 0.96213 0.97098 0.98905 0.99160 0.99380 1.00890 1.02962 1.04017 1.05206 1.05961 1.06831 1.07399 1.08490 1.09363 1.10138 1.10777 1.11642 1.12826 1.23152 1.23388 1.24635 1.26157 1.27681 1.28207 1.29265 1.32173 1.33216 1.34895 1.36191 1.37925 1.38774 1.40744 1.42335 1.43073 1.43642 1.47195 1.48873 1.54835 1.55368 1.56803 1.59488 1.60239 1.61495 1.62638 1.64721 1.66593 1.69646 1.70551 1.75212 1.76169 1.79408 1.82344 1.82846 2.01661 2.02909 2.03669 2.04874 2.05128 2.21506 2.25631 2.28745 2.30730 2.30829 2.34791 2.35746 2.38107 2.44900 2.53928 2.54711 2.57996 2.59498 2.60428 2.67451 2.69050 2.70279 2.73601 2.74653 2.75931 2.79135 2.79465 2.81108 3.06716 3.07697 3.08022 3.09266 3.11096 3.11237 3.12366 3.13090 3.13810 3.15260 3.16351 3.17168 3.18080 3.20896 3.29386 3.30618 3.31415 3.32068 3.33654 3.36139 3.37997 3.68084 3.68660 3.70500 3.71174 3.72008 3.73352 3.77746 3.89431 3.89696 3.91193 3.91579 3.93122 3.93822 3.94160 4.99575 5.00196 5.01040 5.01581 5.02963 5.03739 5.06103 5.34975 5.37709 5.39448 5.41158 5.44498 5.47640 5.48489 5.64595 5.65512 5.65759 5.67125 5.67377 5.72996 5.74495 49.86952 49.89183 49.90106 49.91726 49.91895 49.92891 49.96214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.725670 0.375118 0.363370 0.420157 -0.724965 0.313102 -0.798420 0.369929 0.420365 0.405867 -0.766453 0.347835 -0.717081 0.409415 0.309079 -0.770992 0.342648 0.431995 -0.755135 0.428366 0.321472 -0.00000 -8.66876669e-01 -1.84813646e+00 -1.71266266e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2034 -4.6975 -4.3532 6.7728 -29.4796 -59.0670 -51.7809 -5.6010 -2.4464 -1.8648 17.2962 -12.2911 -5.0051 -5.6010 -2.4464 -1.8648 -46.7272 -16.6630 -44.7324 -19.6250 -30.3636 9.3205 15.6499 -8.5373 -6.0852 -0.8627 -550.3234 -901.9244 -390.6310 -96.9853 24.1760 -17.5745 -42.6818 -31.7619 19.7345 -197.4696 -184.4663 -171.0070 -15.2799 7.4181 11.9339 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3611448 1.855E-9 1.277E-5 -5.3949474,13.4104638,-8.0155164,0.1654589,-3.1308883,2.7388878 C01 [X(H14O7)] 0.2377335 0.0467524 2.6536002 0.000048294 -0.000006181 -0.000016812 -0.000040505 0.000018027 -0.000003891 -0.000029714 -0.000004179 0.000006673 0.000000721 -0.000005229 0.000001983 0.000002041 0.000014954 0.000006869 0.000000986 -0.000006529 -0.000001842 0.000003398 0.000007392 0.000001449 -0.000007202 -0.000006593 -0.000000982 0.000003075 0.000000825 0.000000074 -0.000002700 -0.000022815 0.000006106 0.000013256 0.000006924 -0.000016507 0.000003193 -0.000002461 -0.000000649 -0.000002769 0.000005604 0.000008532 0.000022945 0.000008399 -0.000002898 -0.000005972 -0.000002356 0.000002761 -0.000024417 -0.000013439 -0.000016696 0.000020018 0.000004614 0.000008302 0.000009758 0.000001477 0.000022634 -0.000000941 -0.000000700 -0.000006842 -0.000003766 0.000002849 0.000002070 -0.000009698 -0.000000582 -0.000000334 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5519,.3751,-1.3864;1.5712,.84,-.5271;1.403,-.559,-1.1415;.2875,1.8792,1.0317;1.1174,-1.0416,2.1177;.3188,-1.1244,2.6534;-1.2088,.8111,-1.775;-.233,.7138,-1.7488;1.1502,-.0956,1.8517;-1.533,-.0882,-1.5559;1.2067,1.544,1.1622;1.6933,2.2449,1.6128;-1.8452,-1.83,-1.0671;-.9266,-2.0286,-.7806;-2.3703,-1.853,-.2578;.8056,-2.1551,-.3546;1.2647,-3.0007,-.4277;.9257,-1.8539,.5779;-1.3872,2.1864,.5912;-1.3993,1.7341,-.287;-1.535,3.1206,.3998; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF21 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5519,.3751,-1.3864;1.5712,.84,-.5271;1.403,-.559,-1.1415;.2875,1.8792,1.0317;1.1174,-1.0416,2.1177;.3188,-1.1244,2.6534;-1.2088,.8111,-1.775;-.233,.7138,-1.7488;1.1502,-.0956,1.8517;-1.533,-.0882,-1.5559;1.2067,1.544,1.1622;1.6933,2.2449,1.6128;-1.8452,-1.83,-1.0671;-.9266,-2.0286,-.7806;-2.3703,-1.853,-.2578;.8056,-2.1551,-.3546;1.2647,-3.0007,-.4277;.9257,-1.8539,.5779;-1.3872,2.1864,.5912;-1.3993,1.7341,-.287;-1.535,3.1206,.3998; Optimization 7H2O-solo/ CONF21 water 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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/7H2O/7H2O-solo/water/CONF21/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 4 5 5 5 7 7 7 9 10 11 13 13 14 16 16 19 19 2 3 8 11 16 11 19 6 9 18 8 10 20 11 13 12 14 15 16 17 18 20 21 0.9772 0.9771 1.8525 1.8661 1.8771 0.9871 1.7587 0.9652 0.9832 1.7515 0.981 0.9806 1.7613 1.7796 1.8359 0.9649 0.9825 0.965 1.7884 0.965 0.9872 0.9879 0.9651 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 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 2 2 3 1 1 6 6 9 8 8 10 2 2 2 4 4 9 10 10 14 3 3 3 14 14 17 4 4 20 1 1 1 2 3 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 8 8 11 16 9 18 18 10 20 20 4 9 12 9 12 12 14 15 15 14 17 18 17 18 18 20 21 21 103.7298 95.9781 94.4175 166.331 165.1164 105.0925 110.9502 102.2375 103.4071 97.8712 104.8387 100.9703 90.5328 126.7455 109.5388 106.5414 120.294 96.3401 109.7826 105.0338 98.5265 124.1903 95.6148 120.3125 108.7397 106.3244 98.8788 111.3833 105.365 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 1 5 7 13 5 7 11 1 5 7 13 5 7 4 8 9 10 14 18 20 4 8 9 10 14 18 20 19 7 11 13 16 16 19 19 7 11 13 16 16 19 6 4 3 3 4 1 2 6 4 3 3 4 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.6234 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 173.1733 172.9375 170.3531 173.9486 170.6467 172.2612 191.0074 188.7862 179.342 178.9825 185.9581 183.3009 183.0348 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 8 2 8 2 2 3 3 1 1 1 1 1 1 6 6 6 18 18 18 6 6 6 9 9 9 8 8 20 20 8 8 10 10 2 2 9 9 12 12 10 10 10 15 15 15 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 2 2 3 3 7 7 7 7 11 11 11 16 16 16 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 11 11 16 16 10 20 10 20 4 9 12 14 17 18 2 4 12 2 4 12 3 14 17 3 14 17 14 15 14 15 4 21 4 21 20 21 20 21 20 21 3 17 18 3 17 18 -56.5219 39.5229 41.3778 -55.8842 -103.8561 1.8374 0.0445 105.738 -47.0288 62.9998 -167.4694 61.0238 -163.0176 -48.9241 -132.3019 -31.3467 94.271 -17.4323 83.5229 -150.8593 127.9313 29.0607 -104.9165 17.7221 -81.1484 144.8744 13.2681 120.6006 -86.8798 20.4527 -10.3955 103.7568 94.8791 -150.9687 7.9983 -101.4741 -83.912 166.6156 141.9991 32.5267 -11.7892 -148.9516 86.1068 -122.9277 99.91 -25.0317 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|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. 0.00019 0.00029 0.00044 0.00052 0.00093 0.00098 0.00143 0.00259 0.00269 0.00310 0.00407 0.00509 0.00528 0.00573 0.00670 0.00767 0.00823 0.00884 0.00891 0.00985 0.01070 0.01167 0.01200 0.01241 0.01293 0.01358 0.01397 0.01449 0.01598 0.01653 0.01667 0.01732 0.01777 0.01919 0.01929 0.02152 0.03968 0.04943 0.05145 0.05303 0.05421 0.05722 0.06400 0.40726 0.40993 0.42018 0.42506 0.44004 0.44282 0.46099 0.46714 0.47345 0.52630 0.52632 0.52686 0.52752 0.52767 Angle between quadratic step and forces= 72.31 degrees. 1 2 3 0.00223732 0.00000968 0.00000000 0.00001182 0.00000299 0.00000299 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.84662 1.84644 3.50075 3.52645 3.54724 1.86538 3.32341 1.82396 1.85798 3.30987 1.85380 1.85311 3.32846 3.36289 3.46932 1.82338 1.85664 1.82363 3.37951 1.82360 1.86558 1.86688 1.82372 1.81043 1.67513 1.64790 2.90302 2.88183 1.83421 1.93645 1.78438 1.80479 1.70817 1.82978 1.76226 1.58010 2.21213 1.91181 1.85950 2.09953 1.68145 1.91607 1.83319 1.71961 2.16753 1.66879 2.09985 1.89787 1.85571 1.72576 1.94401 1.83897 3.04775 3.02245 3.01833 2.97322 3.03598 2.97835 3.00653 3.33371 3.29494 3.13011 3.12383 3.24558 3.19920 3.19456 -0.98649 0.68981 0.72218 -0.97536 -1.81263 0.03207 0.00078 1.84548 -0.82081 1.09955 -2.92289 1.06507 -2.84519 -0.85389 -2.30910 -0.54710 1.64534 -0.30425 1.45775 -2.63299 2.23282 0.50721 -1.83114 0.30931 -1.41631 2.52853 0.23157 2.10488 -1.51634 0.35697 -0.18144 1.81090 1.65595 -2.63490 0.13960 -1.77106 -1.46454 2.90799 2.47835 0.56770 -0.20576 -2.59970 1.50285 -2.14549 1.74376 -0.43688 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00002 -0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 -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 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 0.00000 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 0.00004 0.00010 0.00141 -0.00093 -0.00102 -0.00003 0.00024 0.00001 0.00001 0.00006 -0.00008 0.00008 0.00031 0.00020 -0.00111 0.00000 -0.00001 0.00000 -0.00040 0.00001 0.00005 -0.00003 -0.00001 -0.00021 -0.00178 -0.00119 0.00080 0.00267 0.00006 -0.00089 -0.00078 -0.00014 0.00057 -0.00057 0.00031 0.00208 0.00077 -0.00241 0.00005 -0.00101 0.00054 0.00034 0.00007 -0.00164 -0.00418 0.00079 0.00377 0.00118 -0.00003 0.00012 0.00167 0.00015 -0.00055 -0.00040 -0.00030 0.00007 -0.00033 0.00019 -0.00013 0.00070 0.00106 -0.00043 -0.00001 -0.00059 0.00060 0.00099 0.01415 0.01242 -0.00756 -0.00539 -0.00233 -0.00295 -0.00275 -0.00337 -0.01059 -0.01260 -0.01149 0.00734 0.00737 0.00624 0.00357 0.00452 0.00132 0.00210 0.00305 -0.00015 -0.00318 -0.00178 -0.00745 -0.00250 -0.00110 -0.00677 0.00186 0.00223 0.00139 0.00176 0.00183 0.00389 0.00170 0.00375 -0.00237 -0.00305 -0.00425 -0.00493 -0.00110 -0.00178 -0.00143 0.00315 -0.00101 -0.00196 0.00262 -0.00154 0.00003 0.00010 0.00141 -0.00093 -0.00102 -0.00003 0.00024 0.00001 0.00001 0.00006 -0.00008 0.00008 0.00031 0.00020 -0.00112 0.00000 -0.00001 0.00000 -0.00040 0.00001 0.00005 -0.00003 -0.00001 -0.00022 -0.00178 -0.00119 0.00079 0.00266 0.00006 -0.00089 -0.00078 -0.00014 0.00057 -0.00057 0.00031 0.00208 0.00077 -0.00242 0.00005 -0.00101 0.00054 0.00034 0.00007 -0.00164 -0.00418 0.00079 0.00377 0.00118 -0.00004 0.00012 0.00167 0.00015 -0.00055 -0.00040 -0.00030 0.00007 -0.00033 0.00018 -0.00013 0.00070 0.00106 -0.00043 -0.00001 -0.00059 0.00060 0.00099 0.01414 0.01242 -0.00756 -0.00539 -0.00232 -0.00294 -0.00276 -0.00337 -0.01060 -0.01260 -0.01149 0.00734 0.00738 0.00624 0.00357 0.00452 0.00132 0.00210 0.00305 -0.00015 -0.00318 -0.00178 -0.00744 -0.00250 -0.00110 -0.00677 0.00186 0.00223 0.00139 0.00176 0.00184 0.00389 0.00170 0.00375 -0.00237 -0.00306 -0.00425 -0.00493 -0.00110 -0.00178 -0.00143 0.00316 -0.00101 -0.00196 0.00262 -0.00155 1.84666 1.84654 3.50217 3.52552 3.54623 1.86536 3.32365 1.82397 1.85799 3.30994 1.85373 1.85319 3.32877 3.36309 3.46820 1.82338 1.85663 1.82363 3.37911 1.82361 1.86564 1.86685 1.82372 1.81021 1.67335 1.64671 2.90381 2.88449 1.83427 1.93555 1.78360 1.80465 1.70875 1.82921 1.76258 1.58217 2.21290 1.90940 1.85955 2.09852 1.68199 1.91641 1.83325 1.71797 2.16335 1.66958 2.10362 1.89905 1.85568 1.72588 1.94568 1.83911 3.04720 3.02205 3.01802 2.97329 3.03565 2.97853 3.00640 3.33440 3.29600 3.12968 3.12383 3.24499 3.19981 3.19555 -0.97235 0.70223 0.71462 -0.98075 -1.81496 0.02913 -0.00198 1.84210 -0.83140 1.08695 -2.93438 1.07241 -2.83781 -0.84764 -2.30553 -0.54259 1.64666 -0.30215 1.46080 -2.63314 2.22964 0.50543 -1.83858 0.30681 -1.41741 2.52177 0.23343 2.10710 -1.51495 0.35873 -0.17960 1.81479 1.65765 -2.63115 0.13722 -1.77411 -1.46879 2.90306 2.47725 0.56591 -0.20719 -2.59654 1.50184 -2.14746 1.74638 -0.43843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.008597 0.002245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.956958e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.6909208875 21 21 21 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) -0.0178105047 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977192 0.000000 0.977091 1.537155 0.000000 3.115807 2.271098 3.451352 0.000000 3.804562 3.277361 3.307084 3.224709 0.000000 4.482109 3.942465 3.987033 3.413557 0.965199 0.000000 2.821785 3.047435 3.016641 3.355206 4.898643 5.068575 0.000000 1.852519 2.182614 2.159947 3.059448 4.455847 4.802362 0.980991 0.000000 3.296668 2.590559 3.039319 2.305700 0.983199 1.546763 4.420346 3.940987 0.000000 3.124014 3.399402 3.002231 3.725624 4.629157 4.713961 0.980625 1.539505 4.337151 0.000000 2.825085 1.866116 3.125424 0.987119 2.757913 3.183173 3.872919 3.352048 1.779564 4.190270 0.000000 3.537142 2.562783 3.941085 1.564531 3.374554 3.784804 4.685648 4.165957 2.414575 5.088490 0.964889 0.000000 4.062574 4.369492 3.488822 4.765668 4.420646 4.361580 2.807357 3.087799 4.527678 1.835885 5.066418 6.025628 0.000000 3.505405 3.812148 2.777998 4.475448 3.681439 3.763181 3.021948 2.989829 3.870239 2.175807 4.592375 5.554809 0.982491 0.000000 4.649937 4.781286 4.085765 4.759858 4.297227 4.029612 3.278439 3.657782 4.464588 2.345422 5.133425 6.066771 0.965025 1.545455 0.000000 2.832570 3.096164 1.877120 4.297149 2.729369 3.216727 3.856629 3.354531 3.037703 3.344309 4.018083 4.900879 2.764104 1.788362 3.191754 0.000000 3.521066 3.854194 2.547680 5.186371 3.215500 3.729450 4.739549 4.217338 3.694386 4.193203 4.815200 5.644856 3.383931 2.423127 3.815711 0.965010 0.000000 3.036294 2.982385 2.204726 3.814331 1.751510 2.282177 4.146593 3.653615 2.182775 3.703513 3.459240 4.296594 3.222507 2.303750 3.400332 0.987225 1.562500 0.000000 3.978655 3.437397 4.280704 1.758672 4.361490 4.257262 2.742659 2.996023 3.637896 3.131276 2.732608 3.245992 4.369350 4.456486 4.243131 4.954906 5.914120 4.655466 0.000000 3.429974 3.111435 3.720375 2.145975 4.452036 4.446234 1.761347 2.130243 3.797549 2.224555 2.987932 3.665260 3.675652 3.824295 3.716364 4.471230 5.434641 4.362030 0.987910 0.000000 4.500776 3.963474 4.954487 2.293892 5.225920 5.151294 3.189063 3.479131 4.434207 3.757810 3.253319 3.558091 5.172725 5.317749 5.086028 5.820714 6.781907 5.552721 0.965073 1.553246 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0498,-.1717,2.0425;-.7549,-.6171,1.5333;.7719,-.4486,1.5921;-2.1468,-.4115,-.2494;.2527,-2.429,-1.0051;.2125,-2.2052,-1.9431;-.1922,2.2032,.5252;-.162,1.4484,1.1511;-.5673,-2.0507,-.6163;.6139,2.0796,-.0193;-1.9191,-1.2499,.2193;-2.75,-1.7194,.3617;2.1383,1.5681,-.9054;2.1887,.6649,-.5221;1.9426,1.4327,-1.8406;2.0826,-.9048,.3282;2.8834,-1.4029,.5331;1.5053,-1.5108,-.1953;-2.2114,1.1697,-1.0165;-1.513,1.6249,-.4865;-3.0331,1.6299,-.8055; 1.1537495 1.0950632 0.8026600 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= 238 RedAO= T EigKep= 3.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361144839079 -535.361144839 1 5.335131394400e+02 -2.039222223909e+03 5.836662189913e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.97D+01 1.09D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.14D+00 1.52D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.19D-02 1.62D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.04D-05 5.51D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 3.69D-08 1.83D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.31D-11 5.36D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.19D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.215 0.435 75.202 0.069 -1.255 74.121 73.189 0.072 69.158 0.122 -1.299 69.108 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1854.100S Mon Apr 24 16:31:20 2023 -19.12992 -19.12924 -19.12556 -19.12308 -19.12251 -19.11379 -19.11231 -1.02805 -1.02024 -1.01516 -1.00586 -1.00565 -1.00215 -0.98940 -0.54375 -0.54156 -0.53341 -0.53097 -0.52705 -0.52009 -0.51851 -0.43605 -0.41692 -0.41496 -0.40245 -0.39287 -0.39123 -0.37256 -0.33027 -0.32777 -0.32547 -0.32278 -0.32098 -0.31677 -0.31202 0.00639 0.04387 0.05183 0.06464 0.07954 0.08825 0.11107 0.11337 0.11488 0.12504 0.14771 0.14880 0.15842 0.15969 0.16192 0.16857 0.17792 0.18229 0.19586 0.21154 0.21491 0.21726 0.22865 0.23122 0.23620 0.24509 0.24996 0.26941 0.27099 0.27260 0.27614 0.28284 0.28996 0.29485 0.29864 0.34267 0.36155 0.37588 0.41960 0.45321 0.46082 0.48860 0.50054 0.51248 0.52242 0.53170 0.53850 0.57058 0.57739 0.59430 0.60208 0.60845 0.63089 0.63797 0.65212 0.65979 0.94107 0.94458 0.95462 0.96213 0.97098 0.98905 0.99160 0.99380 1.00890 1.02962 1.04017 1.05206 1.05961 1.06831 1.07399 1.08490 1.09363 1.10138 1.10777 1.11642 1.12826 1.23152 1.23388 1.24635 1.26157 1.27681 1.28207 1.29265 1.32173 1.33216 1.34895 1.36191 1.37925 1.38774 1.40744 1.42335 1.43073 1.43642 1.47195 1.48873 1.54835 1.55368 1.56803 1.59488 1.60239 1.61495 1.62638 1.64721 1.66593 1.69646 1.70551 1.75212 1.76169 1.79408 1.82344 1.82846 2.01661 2.02909 2.03669 2.04874 2.05128 2.21506 2.25631 2.28745 2.30730 2.30829 2.34791 2.35746 2.38107 2.44900 2.53928 2.54711 2.57996 2.59498 2.60428 2.67451 2.69050 2.70279 2.73601 2.74653 2.75931 2.79135 2.79465 2.81108 3.06716 3.07697 3.08022 3.09266 3.11096 3.11237 3.12366 3.13090 3.13810 3.15260 3.16351 3.17168 3.18080 3.20896 3.29386 3.30618 3.31415 3.32068 3.33654 3.36139 3.37997 3.68084 3.68660 3.70500 3.71174 3.72008 3.73352 3.77746 3.89431 3.89696 3.91193 3.91579 3.93122 3.93822 3.94160 4.99575 5.00196 5.01040 5.01581 5.02963 5.03739 5.06103 5.34975 5.37709 5.39448 5.41158 5.44498 5.47640 5.48489 5.64595 5.65512 5.65759 5.67125 5.67377 5.72996 5.74495 49.86952 49.89183 49.90106 49.91726 49.91895 49.92891 49.96214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.725669 0.375118 0.363370 0.420157 -0.724965 0.313102 -0.798420 0.369929 0.420365 0.405866 -0.766453 0.347835 -0.717081 0.409415 0.309079 -0.770993 0.342648 0.431995 -0.755135 0.428366 0.321471 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.012818 0.008502 -0.022624 0.001539 0.001413 0.003651 -0.005297 0.00000 -8.66876626e-01 -1.84813643e+00 -1.71266262e+00 7.82149952e+01 4.34680224e-01 7.52016598e+01 6.88555757e-02 -1.25504935e+00 7.41210492e+01 -7.5125 -4.1114 -0.0007 0.0011 0.0012 7.7162 29.7939 32.1656 45.9362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5056 31.5214 45.8103 63.1690 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5519,.3751,-1.3864;1.5712,.84,-.5271;1.403,-.559,-1.1415;.2875,1.8792,1.0317;1.1174,-1.0416,2.1177;.3188,-1.1244,2.6534;-1.2088,.8111,-1.775;-.233,.7138,-1.7488;1.1502,-.0956,1.8517;-1.533,-.0882,-1.5559;1.2067,1.544,1.1622;1.6933,2.2449,1.6128;-1.8452,-1.83,-1.0671;-.9266,-2.0286,-.7806;-2.3703,-1.853,-.2578;.8056,-2.1551,-.3546;1.2647,-3.0007,-.4277;.9257,-1.8539,.5779;-1.3872,2.1864,.5912;-1.3993,1.7341,-.287;-1.535,3.1206,.3998; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5519,.3751,-1.3864;1.5712,.84,-.5271;1.403,-.559,-1.1415;.2875,1.8792,1.0317;1.1174,-1.0416,2.1177;.3188,-1.1244,2.6534;-1.2088,.8111,-1.775;-.233,.7138,-1.7488;1.1502,-.0956,1.8517;-1.533,-.0882,-1.5559;1.2067,1.544,1.1622;1.6933,2.2449,1.6128;-1.8452,-1.83,-1.0671;-.9266,-2.0286,-.7806;-2.3703,-1.853,-.2578;.8056,-2.1551,-.3546;1.2647,-3.0007,-.4277;.9257,-1.8539,.5779;-1.3872,2.1864,.5912;-1.3993,1.7341,-.287;-1.535,3.1206,.3998; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF21 water 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 386.6909208875 21 21 21 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) -0.0178105047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977192 0.000000 0.977091 1.537155 0.000000 3.115807 2.271098 3.451352 0.000000 3.804562 3.277361 3.307084 3.224709 0.000000 4.482109 3.942465 3.987033 3.413557 0.965199 0.000000 2.821785 3.047435 3.016641 3.355206 4.898643 5.068575 0.000000 1.852519 2.182614 2.159947 3.059448 4.455847 4.802362 0.980991 0.000000 3.296668 2.590559 3.039319 2.305700 0.983199 1.546763 4.420346 3.940987 0.000000 3.124014 3.399402 3.002231 3.725624 4.629157 4.713961 0.980625 1.539505 4.337151 0.000000 2.825085 1.866116 3.125424 0.987119 2.757913 3.183173 3.872919 3.352048 1.779564 4.190270 0.000000 3.537142 2.562783 3.941085 1.564531 3.374554 3.784804 4.685648 4.165957 2.414575 5.088490 0.964889 0.000000 4.062574 4.369492 3.488822 4.765668 4.420646 4.361580 2.807357 3.087799 4.527678 1.835885 5.066418 6.025628 0.000000 3.505405 3.812148 2.777998 4.475448 3.681439 3.763181 3.021948 2.989829 3.870239 2.175807 4.592375 5.554809 0.982491 0.000000 4.649937 4.781286 4.085765 4.759858 4.297227 4.029612 3.278439 3.657782 4.464588 2.345422 5.133425 6.066771 0.965025 1.545455 0.000000 2.832570 3.096164 1.877120 4.297149 2.729369 3.216727 3.856629 3.354531 3.037703 3.344309 4.018083 4.900879 2.764104 1.788362 3.191754 0.000000 3.521066 3.854194 2.547680 5.186371 3.215500 3.729450 4.739549 4.217338 3.694386 4.193203 4.815200 5.644856 3.383931 2.423127 3.815711 0.965010 0.000000 3.036294 2.982385 2.204726 3.814331 1.751510 2.282177 4.146593 3.653615 2.182775 3.703513 3.459240 4.296594 3.222507 2.303750 3.400332 0.987225 1.562500 0.000000 3.978655 3.437397 4.280704 1.758672 4.361490 4.257262 2.742659 2.996023 3.637896 3.131276 2.732608 3.245992 4.369350 4.456486 4.243131 4.954906 5.914120 4.655466 0.000000 3.429974 3.111435 3.720375 2.145975 4.452036 4.446234 1.761347 2.130243 3.797549 2.224555 2.987932 3.665260 3.675652 3.824295 3.716364 4.471230 5.434641 4.362030 0.987910 0.000000 4.500776 3.963474 4.954487 2.293892 5.225920 5.151294 3.189063 3.479131 4.434207 3.757810 3.253319 3.558091 5.172725 5.317749 5.086028 5.820714 6.781907 5.552721 0.965073 1.553246 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0498,-.1717,2.0425;-.7549,-.6171,1.5333;.7719,-.4486,1.5921;-2.1468,-.4115,-.2494;.2527,-2.429,-1.0051;.2125,-2.2052,-1.9431;-.1922,2.2032,.5252;-.162,1.4484,1.1511;-.5673,-2.0507,-.6163;.6139,2.0796,-.0193;-1.9191,-1.2499,.2193;-2.75,-1.7194,.3617;2.1383,1.5681,-.9054;2.1887,.6649,-.5221;1.9426,1.4327,-1.8406;2.0826,-.9048,.3282;2.8834,-1.4029,.5331;1.5053,-1.5108,-.1953;-2.2114,1.1697,-1.0165;-1.513,1.6249,-.4865;-3.0331,1.6299,-.8055; 1.1537495 1.0950632 0.8026600 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= 238 RedAO= T EigKep= 3.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361144839081 -535.361144839 1 5.335131468951e+02 -2.039222226367e+03 5.836662139945e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT46.200S Mon Apr 24 16:31:27 2023 -19.12992 -19.12924 -19.12557 -19.12308 -19.12251 -19.11379 -19.11231 -1.02805 -1.02024 -1.01516 -1.00586 -1.00565 -1.00215 -0.98940 -0.54375 -0.54156 -0.53341 -0.53097 -0.52705 -0.52009 -0.51851 -0.43605 -0.41692 -0.41496 -0.40245 -0.39287 -0.39123 -0.37256 -0.33027 -0.32777 -0.32547 -0.32278 -0.32098 -0.31677 -0.31202 0.00639 0.04387 0.05183 0.06464 0.07954 0.08825 0.11107 0.11337 0.11488 0.12504 0.14771 0.14880 0.15842 0.15969 0.16192 0.16857 0.17792 0.18229 0.19586 0.21154 0.21491 0.21726 0.22865 0.23122 0.23620 0.24509 0.24996 0.26941 0.27099 0.27260 0.27614 0.28284 0.28996 0.29485 0.29864 0.34267 0.36155 0.37588 0.41960 0.45321 0.46082 0.48860 0.50054 0.51248 0.52242 0.53170 0.53850 0.57058 0.57739 0.59430 0.60208 0.60845 0.63089 0.63797 0.65212 0.65979 0.94107 0.94458 0.95462 0.96213 0.97098 0.98905 0.99160 0.99380 1.00890 1.02962 1.04017 1.05206 1.05961 1.06831 1.07399 1.08490 1.09363 1.10138 1.10777 1.11642 1.12826 1.23152 1.23388 1.24635 1.26157 1.27681 1.28207 1.29265 1.32173 1.33216 1.34895 1.36191 1.37925 1.38774 1.40744 1.42335 1.43073 1.43642 1.47195 1.48873 1.54835 1.55368 1.56803 1.59488 1.60239 1.61495 1.62638 1.64721 1.66593 1.69646 1.70551 1.75212 1.76169 1.79408 1.82344 1.82846 2.01661 2.02909 2.03669 2.04874 2.05128 2.21506 2.25631 2.28745 2.30730 2.30829 2.34791 2.35746 2.38107 2.44900 2.53928 2.54711 2.57996 2.59498 2.60428 2.67451 2.69050 2.70279 2.73601 2.74653 2.75931 2.79135 2.79465 2.81108 3.06716 3.07697 3.08022 3.09266 3.11096 3.11237 3.12366 3.13090 3.13810 3.15260 3.16351 3.17168 3.18080 3.20896 3.29386 3.30618 3.31415 3.32068 3.33654 3.36139 3.37997 3.68084 3.68660 3.70500 3.71174 3.72008 3.73352 3.77746 3.89431 3.89696 3.91193 3.91579 3.93122 3.93822 3.94159 4.99575 5.00196 5.01040 5.01581 5.02963 5.03739 5.06103 5.34975 5.37709 5.39448 5.41158 5.44498 5.47640 5.48489 5.64595 5.65512 5.65759 5.67125 5.67377 5.72996 5.74495 49.86952 49.89183 49.90106 49.91726 49.91895 49.92891 49.96214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.725670 0.375118 0.363370 0.420157 -0.724965 0.313102 -0.798420 0.369929 0.420365 0.405867 -0.766453 0.347835 -0.717081 0.409415 0.309079 -0.770992 0.342648 0.431995 -0.755135 0.428366 0.321472 -0.00000 -2.2034 -4.6975 -4.3532 6.7728 -29.4796 -59.0670 -51.7809 -5.6010 -2.4464 -1.8648 17.2962 -12.2911 -5.0051 -5.6010 -2.4464 -1.8648 -46.7272 -16.6630 -44.7324 -19.6250 -30.3636 9.3205 15.6499 -8.5373 -6.0852 -0.8627 -550.3234 -901.9244 -390.6310 -96.9853 24.1760 -17.5745 -42.6818 -31.7619 19.7345 -197.4696 -184.4663 -171.0070 -15.2799 7.4181 11.9339 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611448 RMSD=1.942e-09 Dipole=0.2377334,0.0467525,2.6536002 Quadrupole=-5.3949477,13.4104642,-8.0155165,0.1654594,-3.1308888,2.7388881 PG=C01 [X(H14O7)] 0 1.5518513693 0.3751141767 -1.3864147209 0 1.5712293692 0.8399626703 -0.5270868948 0 1.4030052324 -0.5589929844 -1.1414732377 0 0.2874739327 1.8791590289 1.031735999 0 1.1174084157 -1.0415572426 2.1177244288 0 0.3188035835 -1.1244266707 2.6534213911 0 -1.2088456782 0.8110585831 -1.7749690371 0 -0.2330428215 0.7137682301 -1.7487583893 0 1.1501808653 -0.0956119725 1.8516549589 0 -1.5329685179 -0.0881548526 -1.555914706 0 1.2067378653 1.5440115069 1.1622474171 0 1.6933050076 2.2449282477 1.6127784175 0 -1.8452015687 -1.8300181187 -1.067143586 0 -0.92663746 -2.0286329626 -0.780645754 0 -2.3703365931 -1.8530383616 -0.2578370129 0 0.8056204744 -2.1550862232 -0.3545819159 0 1.2647107069 -3.0007389453 -0.4277326465 0 0.9256958623 -1.8539106082 0.5778812441 0 -1.3871964561 2.1863508457 0.5912384638 0 -1.3992758793 1.7340986387 -0.2869916944 0 -1.5349839482 3.1206298279 0.399803529 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5519,.3751,-1.3864;1.5712,.84,-.5271;1.403,-.559,-1.1415;.2875,1.8792,1.0317;1.1174,-1.0416,2.1177;.3188,-1.1244,2.6534;-1.2088,.8111,-1.775;-.233,.7138,-1.7488;1.1502,-.0956,1.8517;-1.533,-.0882,-1.5559;1.2067,1.544,1.1622;1.6933,2.2449,1.6128;-1.8452,-1.83,-1.0671;-.9266,-2.0286,-.7806;-2.3703,-1.853,-.2578;.8056,-2.1551,-.3546;1.2647,-3.0007,-.4277;.9257,-1.8539,.5779;-1.3872,2.1864,.5912;-1.3993,1.7341,-.287;-1.535,3.1206,.3998; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 7H2O-solo/ CONF21 water 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 386.6909208875 21 21 21 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) -0.0178105047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977192 0.000000 0.977091 1.537155 0.000000 3.115807 2.271098 3.451352 0.000000 3.804562 3.277361 3.307084 3.224709 0.000000 4.482109 3.942465 3.987033 3.413557 0.965199 0.000000 2.821785 3.047435 3.016641 3.355206 4.898643 5.068575 0.000000 1.852519 2.182614 2.159947 3.059448 4.455847 4.802362 0.980991 0.000000 3.296668 2.590559 3.039319 2.305700 0.983199 1.546763 4.420346 3.940987 0.000000 3.124014 3.399402 3.002231 3.725624 4.629157 4.713961 0.980625 1.539505 4.337151 0.000000 2.825085 1.866116 3.125424 0.987119 2.757913 3.183173 3.872919 3.352048 1.779564 4.190270 0.000000 3.537142 2.562783 3.941085 1.564531 3.374554 3.784804 4.685648 4.165957 2.414575 5.088490 0.964889 0.000000 4.062574 4.369492 3.488822 4.765668 4.420646 4.361580 2.807357 3.087799 4.527678 1.835885 5.066418 6.025628 0.000000 3.505405 3.812148 2.777998 4.475448 3.681439 3.763181 3.021948 2.989829 3.870239 2.175807 4.592375 5.554809 0.982491 0.000000 4.649937 4.781286 4.085765 4.759858 4.297227 4.029612 3.278439 3.657782 4.464588 2.345422 5.133425 6.066771 0.965025 1.545455 0.000000 2.832570 3.096164 1.877120 4.297149 2.729369 3.216727 3.856629 3.354531 3.037703 3.344309 4.018083 4.900879 2.764104 1.788362 3.191754 0.000000 3.521066 3.854194 2.547680 5.186371 3.215500 3.729450 4.739549 4.217338 3.694386 4.193203 4.815200 5.644856 3.383931 2.423127 3.815711 0.965010 0.000000 3.036294 2.982385 2.204726 3.814331 1.751510 2.282177 4.146593 3.653615 2.182775 3.703513 3.459240 4.296594 3.222507 2.303750 3.400332 0.987225 1.562500 0.000000 3.978655 3.437397 4.280704 1.758672 4.361490 4.257262 2.742659 2.996023 3.637896 3.131276 2.732608 3.245992 4.369350 4.456486 4.243131 4.954906 5.914120 4.655466 0.000000 3.429974 3.111435 3.720375 2.145975 4.452036 4.446234 1.761347 2.130243 3.797549 2.224555 2.987932 3.665260 3.675652 3.824295 3.716364 4.471230 5.434641 4.362030 0.987910 0.000000 4.500776 3.963474 4.954487 2.293892 5.225920 5.151294 3.189063 3.479131 4.434207 3.757810 3.253319 3.558091 5.172725 5.317749 5.086028 5.820714 6.781907 5.552721 0.965073 1.553246 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0498,-.1717,2.0425;-.7549,-.6171,1.5333;.7719,-.4486,1.5921;-2.1468,-.4115,-.2494;.2527,-2.429,-1.0051;.2125,-2.2052,-1.9431;-.1922,2.2032,.5252;-.162,1.4484,1.1511;-.5673,-2.0507,-.6163;.6139,2.0796,-.0193;-1.9191,-1.2499,.2193;-2.75,-1.7194,.3617;2.1383,1.5681,-.9054;2.1887,.6649,-.5221;1.9426,1.4327,-1.8406;2.0826,-.9048,.3282;2.8834,-1.4029,.5331;1.5053,-1.5108,-.1953;-2.2114,1.1697,-1.0165;-1.513,1.6249,-.4865;-3.0331,1.6299,-.8055; 1.1537495 1.0950632 0.8026600 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= 238 RedAO= T EigKep= 3.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361144839081 -535.361144839 1 5.335131468951e+02 -2.039222226367e+03 5.836662139945e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.7980 158.99 0.0227 0.000 35 36 0.69059 -535.074573597 2 Singlet-A 7.8865 157.21 0.0225 0.000 33 36 0.15818 34 36 0.65814 3 Singlet-A 7.9776 155.42 0.0677 0.000 31 36 0.20856 32 36 -0.17111 33 36 0.60883 34 36 -0.13917 4 Singlet-A 8.0207 154.58 0.0325 0.000 31 36 -0.10336 32 36 0.62826 33 36 0.18828 33 37 0.10958 34 36 -0.13282 5 Singlet-A 8.0734 153.57 0.0820 0.000 31 36 0.64088 32 36 0.15255 33 36 -0.16527 6 Singlet-A 8.1530 152.07 0.1596 0.000 29 36 -0.11547 30 36 0.66438 30 37 0.13186 7 Singlet-A 8.2112 150.99 0.0972 0.000 29 36 0.66688 29 37 -0.13282 30 36 0.11423 8 Singlet-A 8.9036 139.25 0.0038 0.000 32 37 -0.10120 35 37 0.67491 9 Singlet-A 9.0165 137.51 0.0177 0.000 32 37 0.30534 32 38 -0.10285 33 37 -0.21504 33 38 0.10803 34 37 0.50325 35 37 0.14284 10 Singlet-A 9.0222 137.42 0.0168 0.000 32 36 -0.14415 32 37 -0.20744 32 38 0.14256 33 37 0.37691 34 37 0.39096 34 38 0.15455 35 38 -0.17859 11 Singlet-A 9.0804 136.54 0.0457 0.000 32 37 -0.32382 34 37 0.16679 34 38 -0.23908 35 38 0.51076 12 Singlet-A 9.1275 135.84 0.0077 0.000 28 36 0.10471 29 37 -0.12128 32 37 0.29779 33 37 0.38866 33 38 0.20173 34 37 -0.16890 35 38 0.31458 13 Singlet-A 9.1988 134.78 0.0330 0.000 29 36 0.12524 29 37 0.46731 31 37 -0.33131 32 37 0.16070 32 38 0.21241 33 40 0.10051 35 38 0.13605 14 Singlet-A 9.2068 134.67 0.0178 0.000 29 37 0.12744 30 36 -0.12756 30 37 0.51570 30 39 -0.12097 30 40 -0.12675 31 37 0.18893 33 37 0.11859 33 38 -0.17346 34 38 -0.10497 15 Singlet-A 9.2721 133.72 0.0215 0.000 28 36 0.19506 29 37 0.12184 30 37 -0.12452 31 37 0.28343 33 38 -0.32154 34 38 0.42952 35 38 0.16604 16 Singlet-A 9.2820 133.57 0.0253 0.000 28 36 -0.16769 29 37 -0.15894 30 37 0.25564 31 37 -0.27739 33 37 -0.14995 33 38 0.12699 34 38 0.39643 35 38 0.14151 35 39 -0.20413 17 Singlet-A 9.3147 133.11 0.0296 0.000 28 36 0.24629 29 37 -0.18562 31 37 -0.25810 31 38 0.31873 31 39 -0.13332 32 37 0.13042 33 38 -0.21645 33 39 -0.10725 35 39 0.25425 18 Singlet-A 9.3320 132.86 0.0141 0.000 29 37 0.15903 30 37 0.13760 31 37 0.23819 31 38 0.15369 31 39 -0.10919 32 37 -0.15371 33 37 -0.13201 33 38 0.37210 34 38 0.14129 34 39 0.16832 35 39 0.30642 19 Singlet-A 9.3414 132.73 0.0119 0.000 28 36 -0.19016 31 37 -0.12811 31 38 -0.34077 31 39 0.16966 33 38 -0.12924 34 38 0.11223 34 39 0.13351 35 39 0.42583 20 Singlet-A 9.3962 131.95 0.0565 0.000 28 36 0.17743 29 37 -0.26965 31 38 -0.12585 32 38 0.53038 33 37 -0.21085 PT1712.700S Mon Apr 24 16:35:02 2023 -19.12992 -19.12924 -19.12557 -19.12308 -19.12251 -19.11379 -19.11231 -1.02805 -1.02024 -1.01516 -1.00586 -1.00565 -1.00215 -0.98940 -0.54375 -0.54156 -0.53341 -0.53097 -0.52705 -0.52009 -0.51851 -0.43605 -0.41692 -0.41496 -0.40245 -0.39287 -0.39123 -0.37256 -0.33027 -0.32777 -0.32547 -0.32278 -0.32098 -0.31677 -0.31202 0.00639 0.04387 0.05183 0.06464 0.07954 0.08825 0.11107 0.11337 0.11488 0.12504 0.14771 0.14880 0.15842 0.15969 0.16192 0.16857 0.17792 0.18229 0.19586 0.21154 0.21491 0.21726 0.22865 0.23122 0.23620 0.24509 0.24996 0.26941 0.27099 0.27260 0.27614 0.28284 0.28996 0.29485 0.29864 0.34267 0.36155 0.37588 0.41960 0.45321 0.46082 0.48860 0.50054 0.51248 0.52242 0.53170 0.53850 0.57058 0.57739 0.59430 0.60208 0.60845 0.63089 0.63797 0.65212 0.65979 0.94107 0.94458 0.95462 0.96213 0.97098 0.98905 0.99160 0.99380 1.00890 1.02962 1.04017 1.05206 1.05961 1.06831 1.07399 1.08490 1.09363 1.10138 1.10777 1.11642 1.12826 1.23152 1.23388 1.24635 1.26157 1.27681 1.28207 1.29265 1.32173 1.33216 1.34895 1.36191 1.37925 1.38774 1.40744 1.42335 1.43073 1.43642 1.47195 1.48873 1.54835 1.55368 1.56803 1.59488 1.60239 1.61495 1.62638 1.64721 1.66593 1.69646 1.70551 1.75212 1.76169 1.79408 1.82344 1.82846 2.01661 2.02909 2.03669 2.04874 2.05128 2.21506 2.25631 2.28745 2.30730 2.30829 2.34791 2.35746 2.38107 2.44900 2.53928 2.54711 2.57996 2.59498 2.60428 2.67451 2.69050 2.70279 2.73601 2.74653 2.75931 2.79135 2.79465 2.81108 3.06716 3.07697 3.08022 3.09266 3.11096 3.11237 3.12366 3.13090 3.13810 3.15260 3.16351 3.17168 3.18080 3.20896 3.29386 3.30618 3.31415 3.32068 3.33654 3.36139 3.37997 3.68084 3.68660 3.70500 3.71174 3.72008 3.73352 3.77746 3.89431 3.89696 3.91193 3.91579 3.93122 3.93822 3.94159 4.99575 5.00196 5.01040 5.01581 5.02963 5.03739 5.06103 5.34975 5.37709 5.39448 5.41158 5.44498 5.47640 5.48489 5.64595 5.65512 5.65759 5.67125 5.67377 5.72996 5.74495 49.86952 49.89183 49.90106 49.91726 49.91895 49.92891 49.96214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.725670 0.375118 0.363370 0.420157 -0.724965 0.313102 -0.798420 0.369929 0.420365 0.405867 -0.766453 0.347835 -0.717081 0.409415 0.309079 -0.770992 0.342648 0.431995 -0.755135 0.428366 0.321472 -0.00000 -2.2034 -4.6975 -4.3532 6.7728 -29.4796 -59.0670 -51.7809 -5.6010 -2.4464 -1.8648 17.2962 -12.2911 -5.0051 -5.6010 -2.4464 -1.8648 -46.7272 -16.6630 -44.7324 -19.6250 -30.3636 9.3205 15.6499 -8.5373 -6.0852 -0.8627 -550.3234 -901.9244 -390.6310 -96.9853 24.1760 -17.5745 -42.6818 -31.7619 19.7345 -197.4696 -184.4663 -171.0070 -15.2799 7.4181 11.9339 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611448 RMSD=1.942e-09 PG=C01 [X(H14O7)] 0 1.5518513693 0.3751141767 -1.3864147209 0 1.5712293692 0.8399626703 -0.5270868948 0 1.4030052324 -0.5589929844 -1.1414732377 0 0.2874739327 1.8791590289 1.031735999 0 1.1174084157 -1.0415572426 2.1177244288 0 0.3188035835 -1.1244266707 2.6534213911 0 -1.2088456782 0.8110585831 -1.7749690371 0 -0.2330428215 0.7137682301 -1.7487583893 0 1.1501808653 -0.0956119725 1.8516549589 0 -1.5329685179 -0.0881548526 -1.555914706 0 1.2067378653 1.5440115069 1.1622474171 0 1.6933050076 2.2449282477 1.6127784175 0 -1.8452015687 -1.8300181187 -1.067143586 0 -0.92663746 -2.0286329626 -0.780645754 0 -2.3703365931 -1.8530383616 -0.2578370129 0 0.8056204744 -2.1550862232 -0.3545819159 0 1.2647107069 -3.0007389453 -0.4277326465 0 0.9256958623 -1.8539106082 0.5778812441 0 -1.3871964561 2.1863508457 0.5912384638 0 -1.3992758793 1.7340986387 -0.2869916944 0 -1.5349839482 3.1206298279 0.399803529 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5519,.3751,-1.3864;1.5712,.84,-.5271;1.403,-.559,-1.1415;.2875,1.8792,1.0317;1.1174,-1.0416,2.1177;.3188,-1.1244,2.6534;-1.2088,.8111,-1.775;-.233,.7138,-1.7488;1.1502,-.0956,1.8517;-1.533,-.0882,-1.5559;1.2067,1.544,1.1622;1.6933,2.2449,1.6128;-1.8452,-1.83,-1.0671;-.9266,-2.0286,-.7806;-2.3703,-1.853,-.2578;.8056,-2.1551,-.3546;1.2647,-3.0007,-.4277;.9257,-1.8539,.5779;-1.3872,2.1864,.5912;-1.3993,1.7341,-.287;-1.535,3.1206,.3998; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF21 water 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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 441 A 399 A 399 560 441 35 35 386.6909208875 21 21 21 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) -0.0178105047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977192 0.000000 0.977091 1.537155 0.000000 3.115807 2.271098 3.451352 0.000000 3.804562 3.277361 3.307084 3.224709 0.000000 4.482109 3.942465 3.987033 3.413557 0.965199 0.000000 2.821785 3.047435 3.016641 3.355206 4.898643 5.068575 0.000000 1.852519 2.182614 2.159947 3.059448 4.455847 4.802362 0.980991 0.000000 3.296668 2.590559 3.039319 2.305700 0.983199 1.546763 4.420346 3.940987 0.000000 3.124014 3.399402 3.002231 3.725624 4.629157 4.713961 0.980625 1.539505 4.337151 0.000000 2.825085 1.866116 3.125424 0.987119 2.757913 3.183173 3.872919 3.352048 1.779564 4.190270 0.000000 3.537142 2.562783 3.941085 1.564531 3.374554 3.784804 4.685648 4.165957 2.414575 5.088490 0.964889 0.000000 4.062574 4.369492 3.488822 4.765668 4.420646 4.361580 2.807357 3.087799 4.527678 1.835885 5.066418 6.025628 0.000000 3.505405 3.812148 2.777998 4.475448 3.681439 3.763181 3.021948 2.989829 3.870239 2.175807 4.592375 5.554809 0.982491 0.000000 4.649937 4.781286 4.085765 4.759858 4.297227 4.029612 3.278439 3.657782 4.464588 2.345422 5.133425 6.066771 0.965025 1.545455 0.000000 2.832570 3.096164 1.877120 4.297149 2.729369 3.216727 3.856629 3.354531 3.037703 3.344309 4.018083 4.900879 2.764104 1.788362 3.191754 0.000000 3.521066 3.854194 2.547680 5.186371 3.215500 3.729450 4.739549 4.217338 3.694386 4.193203 4.815200 5.644856 3.383931 2.423127 3.815711 0.965010 0.000000 3.036294 2.982385 2.204726 3.814331 1.751510 2.282177 4.146593 3.653615 2.182775 3.703513 3.459240 4.296594 3.222507 2.303750 3.400332 0.987225 1.562500 0.000000 3.978655 3.437397 4.280704 1.758672 4.361490 4.257262 2.742659 2.996023 3.637896 3.131276 2.732608 3.245992 4.369350 4.456486 4.243131 4.954906 5.914120 4.655466 0.000000 3.429974 3.111435 3.720375 2.145975 4.452036 4.446234 1.761347 2.130243 3.797549 2.224555 2.987932 3.665260 3.675652 3.824295 3.716364 4.471230 5.434641 4.362030 0.987910 0.000000 4.500776 3.963474 4.954487 2.293892 5.225920 5.151294 3.189063 3.479131 4.434207 3.757810 3.253319 3.558091 5.172725 5.317749 5.086028 5.820714 6.781907 5.552721 0.965073 1.553246 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.0498,-.1717,2.0425;-.7549,-.6171,1.5333;.7719,-.4486,1.5921;-2.1468,-.4115,-.2494;.2527,-2.429,-1.0051;.2125,-2.2052,-1.9431;-.1922,2.2032,.5252;-.162,1.4484,1.1511;-.5673,-2.0507,-.6163;.6139,2.0796,-.0193;-1.9191,-1.2499,.2193;-2.75,-1.7194,.3617;2.1383,1.5681,-.9054;2.1887,.6649,-.5221;1.9426,1.4327,-1.8406;2.0826,-.9048,.3282;2.8834,-1.4029,.5331;1.5053,-1.5108,-.1953;-2.2114,1.1697,-1.0165;-1.513,1.6249,-.4865;-3.0331,1.6299,-.8055; 1.1537495 1.0950632 0.8026600 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= 399 RedAO= T EigKep= 2.39D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366622149248 -535.380124764655 -0.013502615407 -535.380186494208 -0.000061729553 -535.380198302491 -0.000011808283 -535.380204816336 -0.000006513845 -535.380204860879 -0.000000044544 -535.380204876681 -0.000000015802 -535.380204876890 -0.000000000209 -535.380204877 8 5.334650954234e+02 -2.039363580586e+03 5.838365596466e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT515.500S Mon Apr 24 16:36:07 2023 -19.12961 -19.12893 -19.12540 -19.12280 -19.12237 -19.11379 -19.11204 -1.02711 -1.01931 -1.01406 -1.00479 -1.00458 -1.00106 -0.98824 -0.54269 -0.54050 -0.53233 -0.52988 -0.52585 -0.51904 -0.51732 -0.43611 -0.41696 -0.41510 -0.40278 -0.39304 -0.39144 -0.37281 -0.33054 -0.32798 -0.32573 -0.32292 -0.32120 -0.31703 -0.31226 0.00528 0.04199 0.05061 0.06276 0.07770 0.08650 0.10963 0.11291 0.11409 0.12340 0.14634 0.14777 0.15653 0.15839 0.16041 0.16663 0.17645 0.18081 0.19385 0.20847 0.21175 0.21504 0.22562 0.22768 0.23228 0.23981 0.24670 0.26629 0.26800 0.26988 0.27435 0.27865 0.28408 0.29033 0.29604 0.32681 0.34875 0.35765 0.39324 0.43587 0.44593 0.46624 0.47235 0.48635 0.49453 0.49916 0.50228 0.53318 0.53831 0.54199 0.54659 0.56253 0.56801 0.57337 0.57984 0.59529 0.60625 0.63047 0.64478 0.66944 0.67848 0.69072 0.69220 0.71553 0.72447 0.73073 0.74064 0.76695 0.77516 0.79340 0.81062 0.81753 0.83785 0.84657 0.85018 0.85873 0.87129 0.87723 0.89082 0.89994 0.90512 0.92230 0.92696 0.93787 0.94213 0.94374 0.94742 0.97122 0.98788 0.99609 1.00189 1.01215 1.02560 1.03030 1.03193 1.05105 1.05775 1.06547 1.06958 1.08170 1.09019 1.09415 1.10242 1.10839 1.12834 1.13928 1.16409 1.17997 1.18317 1.19425 1.19803 1.22037 1.23154 1.24965 1.25109 1.26645 1.29857 1.30857 1.31974 1.33662 1.35790 1.36700 1.38321 1.39819 1.40347 1.41773 1.42799 1.45930 1.48054 1.49624 1.50888 1.52125 1.53952 1.55571 1.56604 1.58030 1.58797 1.60007 1.62732 1.64173 1.65439 1.69666 1.72492 1.74963 1.76535 1.81129 1.82336 1.86793 1.93248 1.98209 2.01604 2.04975 2.12243 2.16367 2.18668 2.19672 2.20548 2.23332 2.29869 2.31291 2.32618 2.69826 2.70739 2.72148 2.73474 2.74316 2.74564 2.76681 2.77268 2.82096 2.83686 2.86601 2.87795 2.94682 2.97086 3.07430 3.08538 3.12209 3.15937 3.17058 3.18669 3.20430 3.21541 3.23215 3.25108 3.26719 3.27135 3.30650 3.31663 3.33025 3.34746 3.36102 3.38261 3.38835 3.40700 3.41810 3.43739 3.45033 3.46715 3.47340 3.48292 3.50082 3.51007 3.51486 3.52588 3.55103 3.56068 3.58163 3.58515 3.62588 3.79141 3.80224 3.80927 3.83378 3.87719 3.96121 3.96860 4.00947 4.02584 4.04780 4.05099 4.06257 4.09719 4.13168 4.13516 4.16925 4.18366 4.19963 4.21471 4.23347 4.26112 4.29922 4.30492 4.31327 4.35366 4.36103 4.37174 4.42792 4.63762 4.64387 4.64707 4.65075 4.65772 4.76473 4.77366 4.83120 4.83275 4.84724 4.86384 4.88498 4.89385 4.89984 5.01676 5.02289 5.03420 5.04432 5.06043 5.13931 5.14331 5.16138 5.17673 5.20153 5.20896 5.21585 5.23610 5.26059 5.26332 5.27262 5.29219 5.30258 5.31793 5.32845 5.34292 5.35712 5.36926 5.38219 5.38415 5.40248 5.40477 5.41143 5.43243 5.44461 5.45000 5.46549 5.47060 5.53420 5.55284 5.57071 5.58069 5.58643 5.59558 5.59809 5.60169 5.62069 5.62296 5.64983 5.68052 5.70159 5.73171 5.74894 5.77344 5.77479 5.78317 5.83188 5.84034 5.89869 5.90989 5.93110 6.92628 6.94138 6.95980 6.97621 6.99235 6.99938 7.00576 7.01431 7.02320 7.03279 7.06812 7.08765 7.10309 7.15857 14.36367 14.36841 14.37023 14.37895 14.38245 14.38445 14.39065 14.39131 14.39616 14.40334 14.40992 14.41024 14.43441 14.44368 14.44878 14.45658 14.46591 14.47185 14.48111 14.49728 14.51131 14.66556 14.67155 14.67274 14.67755 14.68354 14.69020 14.71220 15.05670 15.05982 15.06052 15.06672 15.07125 15.08386 15.09395 50.00696 50.00880 50.01469 50.03363 50.05086 50.06838 50.07408 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.794171 0.396041 0.391872 0.463416 -0.786887 0.288635 -0.863479 0.413321 0.487891 0.439868 -0.745486 0.302834 -0.772443 0.478100 0.285180 -0.770829 0.303852 0.491038 -0.809238 0.504552 0.295933 -0.00000 -2.1076 -4.5337 -4.1701 6.5105 -29.4866 -57.9718 -51.1134 -5.3460 -2.2775 -1.8035 16.7040 -11.7812 -4.9228 -5.3460 -2.2775 -1.8035 -45.2750 -15.8978 -42.9660 -18.4919 -29.4007 9.3601 14.9455 -8.0163 -5.9310 -0.7958 -550.0220 -886.7055 -383.3529 -93.5834 25.4389 -16.5326 -40.6061 -30.8314 19.5915 -195.5004 -183.7312 -170.5180 -16.0170 5.7619 11.3413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3802049 RMSD=8.456e-09 Dipole=0.237371,0.0403331,2.5500775 Quadrupole=-5.2043848,12.9081631,-7.7037784,0.1299198,-2.9595762,2.7080541 PG=C01[X(H14O7)] 0 1.5518513693 0.3751141767 -1.3864147209 0 1.5712293692 0.8399626703 -0.5270868948 0 1.4030052324 -0.5589929844 -1.1414732377 0 0.2874739327 1.8791590289 1.031735999 0 1.1174084157 -1.0415572426 2.1177244288 0 0.3188035835 -1.1244266707 2.6534213911 0 -1.2088456782 0.8110585831 -1.7749690371 0 -0.2330428215 0.7137682301 -1.7487583893 0 1.1501808653 -0.0956119725 1.8516549589 0 -1.5329685179 -0.0881548526 -1.555914706 0 1.2067378653 1.5440115069 1.1622474171 0 1.6933050076 2.2449282477 1.6127784175 0 -1.8452015687 -1.8300181187 -1.067143586 0 -0.92663746 -2.0286329626 -0.780645754 0 -2.3703365931 -1.8530383616 -0.2578370129 0 0.8056204744 -2.1550862232 -0.3545819159 0 1.2647107069 -3.0007389453 -0.4277326465 0 0.9256958623 -1.8539106082 0.5778812441 0 -1.3871964561 2.1863508457 0.5912384638 0 -1.3992758793 1.7340986387 -0.2869916944 0 -1.5349839482 3.1206298279 0.399803529