Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF68 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:-.8649,-2.0368,-1.3996;-.4783,-2.6021,-2.0753;-.2273,-2.0786,-.6465;2.8018,.6046,-.9755;-.3433,-.5313,2.5727;-.0214,.3419,2.2557;-.2784,.49,-2.0428;-.5401,-.4539,-1.8961;-1.2602,-.5608,2.2831;-.2969,.6313,-2.9945;1.9783,.438,-.5067;1.2656,.5086,-1.1768;-1.7863,1.7664,-.1028;-1.3198,1.3732,-.8656;-2.173,1.0096,.3476;.9695,-1.9638,.5926;.4919,-1.5406,1.3365;1.4801,-1.2286,.2091;.5121,1.8433,1.49;1.1512,1.4651,.8619;-.3005,1.9433,.9545; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071426/Gau-14631.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071426/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF6 #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/ CONF68 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 3 4 5 5 5 6 7 7 7 7 11 11 11 13 13 13 16 16 19 19 2 3 8 16 11 6 9 17 19 8 10 12 14 12 18 20 14 15 21 17 18 20 21 0.9621 0.9876 1.6905 1.7266 0.9622 0.9831 0.9621 1.8013 1.7678 0.9905 0.9623 1.7704 1.8029 0.9807 1.8809 1.9006 0.9767 0.9618 1.8321 0.98 0.9738 0.9726 0.9783 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 6 6 9 8 8 8 10 10 12 4 4 4 12 12 18 14 14 15 3 3 17 11 6 6 20 11 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 18 19 19 19 20 3 8 8 9 17 17 10 12 14 12 14 14 12 18 20 18 20 20 15 21 21 17 18 18 16 20 21 21 19 104.554 105.468 98.0276 104.0178 97.153 102.5965 106.3339 99.6731 102.5616 119.9375 124.2462 100.3243 106.0583 124.4414 129.0313 97.548 97.8668 95.135 103.947 95.8674 97.5767 103.6273 97.5259 103.2044 163.2711 98.4955 94.2023 103.417 163.9698 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 1 5 1 7 7 5 13 1 5 1 7 7 5 13 3 6 8 12 14 17 21 3 6 8 12 14 17 21 16 19 7 11 13 16 19 16 19 7 11 13 16 19 12 1 5 3 5 7 3 12 1 5 3 5 7 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.7192 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 173.1493 171.2616 169.5331 169.6291 172.7679 168.5416 180.1896 179.3326 176.5175 190.7518 177.7895 175.2133 181.7665 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 D47 2 2 2 3 3 3 2 2 8 8 6 6 9 9 9 9 17 17 8 8 8 10 10 10 14 14 14 8 8 10 10 12 12 4 12 20 4 12 18 14 14 15 15 3 17 6 21 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 19 19 7 7 7 7 7 7 16 16 16 16 16 16 16 16 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 20 20 20 19 19 19 19 18 18 20 20 10 12 14 10 12 14 17 18 17 18 3 18 3 18 20 21 20 21 4 18 20 4 18 20 4 18 20 15 21 15 21 15 21 16 16 16 19 19 19 6 20 6 20 11 11 11 11 36.5263 -88.4559 170.1189 143.3759 18.3936 -83.0315 -169.0162 86.0675 83.939 -20.9773 -92.2685 7.3484 13.1363 112.7532 -113.9783 -10.1093 -10.2153 93.6538 117.436 -11.7801 -106.9431 2.0364 -127.1797 137.6573 -138.9883 91.7956 -3.3674 5.1359 102.9235 126.1672 -136.0452 -96.2649 1.5227 -165.4485 -50.0309 48.6267 162.4007 44.2694 -54.1 -98.1893 0.1888 6.1602 104.5382 56.8539 -49.1143 54.7239 -41.6953 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|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 393.7451360965 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= 3.40D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 33 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00162 0.00202 0.00277 0.00366 0.00426 0.00591 0.00654 0.00962 0.01072 0.01301 0.01407 0.02002 0.02016 0.02351 0.02957 0.04012 0.04104 0.04213 0.04586 0.04744 0.05004 0.05043 0.05352 0.05557 0.05815 0.06010 0.06195 0.06314 0.06404 0.06558 0.06895 0.07199 0.07354 0.07594 0.07843 0.08174 0.08186 0.09388 0.09969 0.10628 0.14046 0.15474 0.45883 0.46281 0.47715 0.47939 0.48792 0.49295 0.50939 0.51327 0.52761 0.54999 0.55013 0.55058 0.55198 0.59249 -3.03931998e-06 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 D47 1.82381 1.86617 3.31434 3.33475 1.82322 1.86253 1.82456 3.46516 3.37946 1.86677 1.82373 3.41088 3.39672 1.85609 3.51294 3.53127 1.85581 1.82450 3.45946 1.85376 1.84769 1.84686 1.85433 1.83895 1.93901 1.71340 1.82518 1.64802 1.87205 1.85695 1.76362 1.88321 2.12697 2.09050 1.70808 1.85836 2.20500 2.23182 1.73295 1.74431 1.59399 1.83046 1.69193 1.82220 1.80721 1.71243 1.81083 2.90300 1.75485 1.65984 1.80184 2.88182 3.00452 3.02978 2.94377 2.91902 3.05498 3.01606 2.95138 3.07397 3.17183 3.07908 3.34763 3.04237 3.04776 3.12806 0.63677 -1.60331 2.94336 2.53737 0.29730 -1.43922 -2.79214 1.65071 1.51066 -0.32967 -1.67353 0.07791 0.17237 1.92381 -2.00410 -0.18698 -0.11985 1.69727 2.04167 -0.26729 -1.86193 -0.00988 -2.31884 2.36970 -2.34367 1.63055 0.03590 -0.16386 1.68079 1.99429 -2.44424 -1.96991 -0.12526 -2.81004 -0.74190 1.00865 2.73167 0.63601 -1.10360 -1.58758 0.17212 0.26702 2.02673 0.89609 -0.95691 1.05729 -0.65065 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00000 0.00000 0.00000 0.00005 0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00009 -0.00004 -0.00000 -0.00010 -0.00005 0.00000 -0.00001 0.00001 0.00013 -0.00010 -0.00002 0.00001 0.00004 0.00004 0.00006 0.00007 -0.00019 0.00000 -0.00002 -0.00008 0.00003 0.00004 0.00001 0.00000 0.00003 -0.00000 -0.00000 0.00001 0.00005 0.00000 0.00004 -0.00002 0.00006 -0.00001 0.00000 0.00003 -0.00001 -0.00005 0.00003 -0.00000 -0.00001 0.00002 0.00031 0.00017 0.00020 0.00025 0.00012 0.00014 -0.00011 -0.00014 -0.00001 -0.00003 -0.00006 -0.00001 -0.00010 -0.00005 0.00011 0.00012 0.00004 0.00004 -0.00001 -0.00010 0.00009 -0.00008 -0.00017 0.00002 -0.00001 -0.00010 0.00009 -0.00001 -0.00008 -0.00008 -0.00015 0.00000 -0.00007 0.00063 0.00072 0.00077 -0.00040 -0.00051 -0.00053 -0.00001 0.00002 -0.00002 0.00001 -0.00067 -0.00071 0.00046 0.00045 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 0.00005 -0.00002 -0.00000 -0.00000 0.00000 0.00005 0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00000 0.00004 0.00001 0.00000 0.00000 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00009 -0.00004 -0.00000 -0.00010 -0.00005 0.00000 -0.00001 0.00001 0.00013 -0.00010 -0.00002 0.00001 0.00004 0.00004 0.00006 0.00008 -0.00019 0.00000 -0.00002 -0.00008 0.00003 0.00004 0.00001 0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00005 0.00000 0.00004 -0.00002 0.00006 -0.00001 0.00000 0.00003 -0.00002 -0.00005 0.00003 -0.00000 -0.00001 0.00002 0.00031 0.00017 0.00020 0.00025 0.00012 0.00014 -0.00011 -0.00014 -0.00001 -0.00004 -0.00006 -0.00001 -0.00010 -0.00005 0.00011 0.00012 0.00004 0.00004 -0.00001 -0.00010 0.00009 -0.00007 -0.00017 0.00002 -0.00001 -0.00010 0.00009 -0.00001 -0.00008 -0.00008 -0.00015 0.00000 -0.00007 0.00063 0.00072 0.00077 -0.00040 -0.00051 -0.00053 -0.00001 0.00002 -0.00002 0.00001 -0.00067 -0.00071 0.00046 0.00045 1.82381 1.86617 3.31439 3.33473 1.82322 1.86253 1.82456 3.46521 3.37946 1.86677 1.82373 3.41091 3.39674 1.85608 3.51298 3.53127 1.85581 1.82450 3.45949 1.85375 1.84769 1.84686 1.85433 1.83894 1.93892 1.71336 1.82517 1.64792 1.87201 1.85695 1.76361 1.88322 2.12710 2.09040 1.70805 1.85837 2.20505 2.23185 1.73300 1.74439 1.59380 1.83046 1.69192 1.82212 1.80723 1.71248 1.81084 2.90301 1.75488 1.65983 1.80184 2.88183 3.00457 3.02978 2.94381 2.91900 3.05504 3.01606 2.95138 3.07399 3.17182 3.07904 3.34767 3.04236 3.04775 3.12808 0.63707 -1.60314 2.94356 2.53762 0.29741 -1.43908 -2.79225 1.65057 1.51065 -0.32971 -1.67359 0.07790 0.17227 1.92376 -2.00398 -0.18686 -0.11981 1.69731 2.04167 -0.26739 -1.86184 -0.00996 -2.31901 2.36972 -2.34368 1.63045 0.03600 -0.16388 1.68070 1.99421 -2.44439 -1.96990 -0.12533 -2.80940 -0.74117 1.00942 2.73127 0.63550 -1.10414 -1.58759 0.17214 0.26700 2.02673 0.89542 -0.95761 1.05774 -0.65020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.000438 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.034119e-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 3 4 5 5 5 6 7 7 7 7 11 11 11 13 13 13 16 16 19 19 2 3 8 16 11 6 9 17 19 8 10 12 14 12 18 20 14 15 21 17 18 20 21 0.9651 0.9875 1.7539 1.7647 0.9648 0.9856 0.9655 1.8337 1.7883 0.9879 0.9651 1.805 1.7975 0.9822 1.859 1.8687 0.982 0.9655 1.8307 0.981 0.9778 0.9773 0.9813 -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 6 6 9 8 8 8 10 10 12 4 4 4 12 12 18 14 14 15 3 3 17 11 6 6 20 11 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 18 19 19 19 20 3 8 8 9 17 17 10 12 14 12 14 14 12 18 20 18 20 20 15 21 21 17 18 18 16 20 21 21 19 105.3642 111.0968 98.1706 104.5749 94.4243 107.2608 106.3952 101.0479 107.8998 121.8667 119.7766 97.8657 106.4764 126.3373 127.8736 99.2905 99.9419 91.3291 104.8775 96.9406 104.4041 103.5454 98.1151 103.7529 166.3297 100.5452 95.1016 103.2379 165.1159 -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 1 5 1 7 7 5 13 1 5 1 7 7 5 3 6 8 12 14 17 21 3 6 8 12 14 17 16 19 7 11 13 16 19 16 19 7 11 13 16 12 1 5 3 5 7 3 12 1 5 3 5 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.1463 -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 = 0.0 173.5937 168.6657 167.2475 175.0373 172.8076 169.1015 176.1253 181.7326 176.4184 191.8051 174.3148 174.6238 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 2 2 2 3 3 3 2 2 8 8 6 6 9 9 9 9 17 17 8 8 8 10 10 10 14 14 14 8 8 10 10 12 12 4 12 20 4 12 18 14 14 15 15 3 17 6 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 19 7 7 7 7 7 7 16 16 16 16 16 16 16 16 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 20 20 20 19 19 19 19 18 18 20 10 12 14 10 12 14 17 18 17 18 3 18 3 18 20 21 20 21 4 18 20 4 18 20 4 18 20 15 21 15 21 15 21 16 16 16 19 19 19 6 20 6 20 11 11 11 36.4841 -91.8628 168.6421 145.3807 17.0338 -82.4613 -159.9779 94.5788 86.5544 -18.8889 -95.886 4.4641 9.8762 110.2263 -114.8262 -10.7132 -6.8667 97.2464 116.9793 -15.3143 -106.6808 -0.5662 -132.8599 135.7736 -134.2826 93.4237 2.0572 -9.3888 96.302 114.2646 -140.0446 -112.8674 -7.1766 -161.0033 -42.5075 57.7916 156.5133 36.4404 -63.2319 -90.9616 9.8618 15.2994 116.1228 51.3421 -54.8267 60.578 -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|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0189023322 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:-.8649,-2.0368,-1.3996;-.4783,-2.6021,-2.0753;-.2273,-2.0786,-.6465;2.8018,.6046,-.9755;-.3433,-.5313,2.5727;-.0214,.3419,2.2557;-.2784,.49,-2.0428;-.5401,-.4539,-1.8961;-1.2602,-.5608,2.2831;-.2969,.6313,-2.9945;1.9783,.438,-.5067;1.2656,.5086,-1.1768;-1.7863,1.7664,-.1028;-1.3198,1.3732,-.8656;-2.173,1.0096,.3476;.9695,-1.9638,.5926;.4919,-1.5406,1.3365;1.4801,-1.2285,.2091;.5121,1.8433,1.49;1.1512,1.4651,.8619;-.3005,1.9433,.9545; 0.000000 0.962101 0.000000 0.987577 1.542230 0.000000 4.538857 4.717137 4.060015 0.000000 4.279914 5.090240 3.573655 4.875641 0.000000 4.441868 5.256703 3.784666 4.298859 0.983107 0.000000 2.672565 3.098766 2.924101 3.261853 4.727642 4.308727 0.000000 1.690459 2.156574 2.073461 3.624407 4.473859 4.259085 0.990455 0.000000 3.987045 4.875809 3.457284 5.336348 0.962055 1.533049 4.558685 4.242127 0.000000 3.159885 3.366371 3.586292 3.698517 5.687513 5.265379 0.962291 1.563041 5.495618 0.000000 3.873624 4.211532 3.349254 0.962155 3.976448 3.411576 2.730317 3.011318 4.389572 3.376799 0.000000 3.326790 3.677621 3.033789 1.552306 4.210561 3.669620 1.770355 2.168965 4.415210 2.400112 0.980747 0.000000 4.122441 4.968405 4.184459 4.812657 3.810473 3.272050 2.768844 3.114226 3.374125 3.445107 4.012409 3.471210 0.000000 3.481425 4.239672 3.627225 4.194100 4.050041 3.534397 1.802910 2.237908 3.695692 2.475712 3.446839 2.743850 0.976737 0.000000 3.747559 4.667627 3.782968 5.163609 3.267046 2.952311 3.094083 3.137218 2.654362 3.851253 4.276597 3.794519 0.961752 1.527026 0.000000 2.709086 3.101829 1.726583 3.523223 2.774224 3.010599 3.811059 3.279151 3.130121 4.604972 2.827493 3.054730 4.689566 4.301537 4.333197 0.000000 3.094021 3.702454 2.176908 3.909334 1.801284 2.156881 4.017033 3.563125 2.219465 4.908844 3.085692 3.333838 4.265872 4.077006 3.818818 0.980046 0.000000 2.956306 3.307583 2.090434 2.551607 3.065571 2.984840 3.334180 3.018814 3.500942 4.108475 1.880932 2.232577 4.442501 3.970340 4.286428 0.973848 1.531306 0.000000 5.029937 5.783881 4.526861 3.585506 2.746363 1.767811 3.864803 4.224891 3.090250 4.715305 2.848062 3.075848 2.797343 3.020828 3.034717 3.938061 3.387433 3.466113 0.000000 4.630530 5.274870 4.090648 2.615548 3.024191 2.139895 3.381105 3.761613 3.455252 4.202899 1.900575 2.254839 3.106461 3.016385 3.394414 3.444222 3.113517 2.791058 0.972613 0.000000 4.658395 5.465453 4.329414 3.891110 2.957035 2.082211 3.331052 3.732215 2.992788 4.161202 3.097332 3.008808 1.832112 2.162525 2.178592 4.124181 3.593217 3.712995 0.978261 1.531183 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:-2.3527,.4806,-1.0995;-3.2293,.6703,-.7512;-1.7618,1.1346,-.654;-.4502,-.1215,2.9772;1.7554,1.6754,-.9823;2.0082,.9347,-.3875;-1.4,-1.625,.2428;-1.8322,-.9038,-.2808;1.4981,1.2398,-1.8006;-2.0913,-2.2626,.447;-.1705,-.0045,2.0641;-.6776,-.6596,1.539;.9126,-2.0328,-1.2242;.066,-1.9973,-.7383;.8356,-1.3295,-1.8756;-.6818,2.1177,.267;.1669,2.0451,-.2178;-.5625,1.508,1.017;2.2635,-.4668,.6594;1.536,-.3124,1.2862;1.8824,-1.1031,.0215; 1.2177069 1.0831653 0.8957901 -19.12882 -19.12762 -19.12375 -19.12361 -19.12154 -19.11488 -19.11404 -1.03111 -1.01908 -1.01709 -1.01483 -1.00540 -1.00035 -0.99235 -0.54960 -0.53569 -0.53161 -0.52874 -0.52717 -0.52317 -0.52084 -0.43595 -0.41707 -0.41323 -0.40708 -0.39799 -0.39314 -0.37796 -0.33128 -0.32729 -0.32350 -0.32240 -0.32051 -0.31644 -0.31387 0.00453 0.04303 0.05390 0.05934 0.09008 0.09217 0.10514 0.11219 0.11352 0.13772 0.13913 0.15425 0.15906 0.16337 0.16669 0.17111 0.18451 0.18649 0.20264 0.20318 0.21330 0.22373 0.22735 0.23660 0.23842 0.24677 0.26353 0.26662 0.27001 0.27718 0.27999 0.28447 0.28949 0.29857 0.30331 0.33624 0.36982 0.43514 0.43863 0.45998 0.48143 0.49644 0.51376 0.51967 0.53342 0.54464 0.54772 0.56377 0.56992 0.58526 0.61193 0.62102 0.62809 0.64951 0.65178 0.66883 0.93061 0.94425 0.94925 0.96238 0.96847 0.97427 0.99431 1.00580 1.01034 1.02285 1.03220 1.03448 1.05312 1.07157 1.07767 1.08892 1.09349 1.10103 1.11108 1.14040 1.14943 1.20791 1.22959 1.24600 1.25539 1.27151 1.29295 1.29932 1.31888 1.34114 1.36491 1.38001 1.39100 1.41185 1.42170 1.44510 1.45501 1.48279 1.48969 1.49623 1.53343 1.55562 1.56821 1.59642 1.60980 1.62082 1.63010 1.63918 1.69036 1.70285 1.72496 1.74886 1.75567 1.79171 1.81201 1.86301 2.02463 2.03390 2.04533 2.05936 2.07473 2.21276 2.27916 2.31395 2.32096 2.33259 2.35117 2.37327 2.43774 2.47483 2.52902 2.57535 2.61129 2.63823 2.64947 2.69659 2.70519 2.71239 2.74425 2.76001 2.76590 2.80515 2.80929 2.84154 3.05408 3.08162 3.08888 3.10404 3.11209 3.12127 3.12579 3.13987 3.14664 3.14892 3.16480 3.17879 3.18732 3.21339 3.29517 3.31517 3.33324 3.33773 3.34849 3.37088 3.38693 3.68464 3.69423 3.71140 3.71511 3.72939 3.75178 3.76845 3.89513 3.90764 3.92350 3.92884 3.93392 3.94098 3.96029 4.99974 5.01065 5.01357 5.03092 5.03599 5.04805 5.07298 5.35395 5.40110 5.40521 5.41679 5.45065 5.48440 5.52133 5.65365 5.66533 5.67611 5.69162 5.69762 5.71500 5.74480 49.88499 49.90024 49.91748 49.92218 49.93498 49.94072 49.97630 1-A. -7.5751 -3.5490 1.7446 8.5452 -50.0821 -63.5686 -38.6526 6.8709 -8.5143 -4.0589 0.6857 -12.8008 12.1152 6.8709 -8.5143 -4.0589 -91.2289 -30.5340 25.5330 -30.1732 -12.1666 2.6055 1.2031 -0.1394 14.8159 5.9416 -700.7352 -755.9679 -275.6423 6.6255 -26.7833 58.6457 -43.7037 -59.3708 -14.6370 -241.2891 -213.0578 -191.0531 5.4127 17.7815 14.5552 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:-.8175,-2.1382,-1.3974;-.5086,-2.7739,-2.0546;-.1447,-2.1609,-.6749;2.8069,.6851,-.9808;-.3951,-.6001,2.5989;-.0721,.2758,2.2828;-.323,.4636,-2.0526;-.5485,-.4912,-1.9369;-1.3263,-.6217,2.345;-.4103,.6518,-2.9951;1.9788,.4766,-.5317;1.2698,.5475,-1.2077;-1.7029,1.9226,-.1388;-1.2834,1.4065,-.8613;-2.3244,1.3104,.2747;1.0548,-1.9339,.5994;.5344,-1.5562,1.3401;1.5148,-1.1592,.2196;.544,1.7744,1.526;1.1739,1.4018,.8783;-.2605,1.9379,.9885; 0.000000 0.965118 0.000000 0.987534 1.552973 0.000000 4.613169 4.910237 4.111580 0.000000 4.302826 5.137412 3.635446 4.971746 0.000000 4.463942 5.320154 3.832854 4.371165 0.985607 0.000000 2.728213 3.242769 2.969442 3.315728 4.772092 4.346706 0.000000 1.753874 2.286062 2.131573 3.681988 4.539688 4.315226 0.987854 0.000000 4.069879 4.965561 3.589598 5.463734 0.965515 1.543561 4.639346 4.353930 0.000000 3.240818 3.553839 3.655852 3.795932 5.732381 5.302072 0.965078 1.563784 5.565768 0.000000 3.925106 4.367197 3.389135 0.964808 4.073710 3.488258 2.758927 3.049430 4.517289 3.436149 0.000000 3.406761 3.861556 3.101605 1.559842 4.310296 3.749392 1.804960 2.217454 4.552871 2.455308 0.982200 0.000000 4.342643 5.210971 4.403498 4.751730 3.945767 3.351906 2.774180 3.223762 3.575536 3.383002 3.974995 3.445388 0.000000 3.615129 4.415849 3.749322 4.155158 4.097279 3.553933 1.797469 2.301792 3.794103 2.425952 3.408142 2.716020 0.982050 0.000000 4.118191 5.040267 4.207481 5.319587 3.574037 3.189887 3.184284 3.360206 3.002490 3.845741 4.456862 3.962098 0.965483 1.543847 0.000000 2.744894 3.192695 1.764671 3.525090 2.807016 2.997818 3.831375 3.329425 3.230954 4.664032 2.818514 3.077228 4.798245 4.331171 4.695776 0.000000 3.108135 3.754313 2.210713 3.946458 1.833686 2.147711 4.040462 3.611940 2.311988 4.956038 3.118103 3.384946 4.392593 4.114340 4.186296 0.980965 0.000000 3.002108 3.445740 2.134760 2.551884 3.101766 2.972230 3.342692 3.058435 3.588599 4.161743 1.858969 2.238308 4.469849 3.947227 4.565219 0.977755 1.540890 0.000000 5.070355 5.883503 4.561235 3.548410 2.769691 1.788331 3.908500 4.280001 3.148090 4.755131 2.824369 3.083037 2.800331 3.028802 3.163667 3.856369 3.335807 3.354875 0.000000 4.655784 5.373002 4.104135 2.576130 3.070771 2.189292 3.422173 3.804715 3.535139 4.251542 1.868665 2.256188 3.095450 3.010734 3.551216 3.349517 3.061380 2.666238 0.977317 0.000000 4.755767 5.614525 4.424976 3.854459 3.008760 2.114971 3.380242 3.813348 3.086675 4.188763 3.075900 3.016372 1.830666 2.179508 2.272191 4.107650 3.600581 3.651705 0.981268 1.535335 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:-2.4403,.4248,-1.0869;-3.3567,.5866,-.8309;-1.9073,1.0864,-.5834;-.3915,-.2804,2.9858;1.6183,1.8528,-1.0302;1.9231,1.1179,-.4485;-1.3075,-1.7286,.1471;-1.819,-1.0276,-.325;1.4241,1.429,-1.8757;-1.9159,-2.4655,.2819;-.162,-.1089,2.0645;-.628,-.7887,1.5301;1.1209,-2.0595,-1.1526;.2278,-1.9911,-.7499;1.0636,-1.5503,-1.9708;-.7983,2.0615,.3827;.023,2.0747,-.1537;-.6092,1.404,1.0812;2.2764,-.2512,.6464;1.5285,-.178,1.2714;1.9779,-.9441,.019; 1.1831428 1.0692069 0.8663484 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= 3.82D-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 -2.98025461e+00 -1.39628745e+00 6.86364323e-01 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 -0.002595006 0.000309507 0.000705492 0.000440805 -0.002589793 -0.002698537 0.001278032 -0.000514928 0.001315741 0.002503045 0.000595316 -0.000944839 0.001457973 -0.002292268 0.001977055 0.001100863 0.002207082 -0.000326965 0.000213085 0.001505811 0.001648357 -0.000426935 -0.000556435 -0.000385109 -0.003935344 -0.000539725 -0.000379382 -0.000185410 0.000926190 -0.002676305 0.000122717 -0.000655081 0.003118502 -0.001821857 0.000568938 -0.001745960 -0.000269326 0.003995324 0.001145191 0.002104300 -0.001406107 -0.003292675 -0.002692618 -0.002665029 0.002237085 0.000136997 -0.002861898 0.000068220 -0.000787189 0.000712286 0.001996215 0.001809837 0.002531594 -0.001201717 0.000616737 0.001436278 0.002868405 0.002773710 -0.001508858 -0.002189870 -0.001844416 0.000801797 -0.001238905 0.003995324 0.001808538 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360709417479 -535.360746581151 -0.000037163673 -535.360746520661 0.000000060490 -535.360747061828 -0.000000541167 -535.360747073263 -0.000000011435 -535.360747073649 -0.000000000386 -535.360747073863 -0.000000000214 -535.360747074 7 5.335088329799e+02 -2.044994875359e+03 5.863699768613e+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) PT6611.500S Mon Apr 24 15:47:36 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 -0.759090 0.317091 0.437552 0.353356 -0.721233 0.401668 -0.769073 0.434386 0.303398 0.345360 -0.739633 0.389107 -0.676596 0.397043 0.297358 -0.780643 0.411793 0.366777 -0.759658 0.372407 0.378630 -0.00000 -19.13177 -19.13028 -19.12383 -19.12347 -19.12163 -19.11393 -19.11352 -1.02947 -1.01716 -1.01435 -1.01379 -1.00498 -0.99785 -0.99110 -0.54971 -0.53696 -0.53137 -0.52881 -0.52636 -0.52077 -0.52019 -0.43573 -0.41508 -0.41223 -0.40459 -0.39590 -0.39164 -0.37569 -0.33285 -0.32797 -0.32376 -0.32212 -0.32031 -0.31597 -0.31280 0.00465 0.04339 0.05330 0.05631 0.08753 0.09253 0.10375 0.11275 0.11358 0.13676 0.13887 0.15276 0.15790 0.16270 0.16413 0.16684 0.18041 0.18882 0.20068 0.20140 0.20988 0.21795 0.22719 0.23530 0.23580 0.24555 0.25870 0.26522 0.26819 0.27404 0.27695 0.28484 0.28602 0.29195 0.30898 0.32999 0.36019 0.41910 0.43302 0.44873 0.47624 0.48479 0.50053 0.51875 0.52977 0.54109 0.54743 0.56580 0.57348 0.59061 0.60909 0.61227 0.63105 0.64514 0.65019 0.66473 0.93226 0.95217 0.95561 0.96106 0.97117 0.97747 0.99057 1.00581 1.01454 1.02419 1.03280 1.03578 1.05565 1.06914 1.07959 1.08397 1.08761 1.10039 1.10762 1.12728 1.13827 1.22062 1.23472 1.24242 1.25353 1.26984 1.28561 1.29570 1.31337 1.33525 1.34915 1.37018 1.37947 1.40173 1.40698 1.42250 1.43856 1.47284 1.48255 1.48734 1.54091 1.55681 1.56962 1.59579 1.61041 1.61737 1.63226 1.64058 1.68048 1.70347 1.71737 1.74806 1.76267 1.78967 1.81108 1.85392 2.02462 2.03774 2.04461 2.04494 2.05215 2.19728 2.26907 2.29008 2.30814 2.32356 2.33951 2.35806 2.41619 2.45314 2.52577 2.56559 2.59276 2.60227 2.61711 2.69084 2.69592 2.70474 2.73294 2.75098 2.75321 2.78211 2.80166 2.83260 3.05896 3.07813 3.08635 3.09286 3.10731 3.11218 3.12710 3.13653 3.13931 3.14554 3.15445 3.17048 3.18260 3.20321 3.28928 3.31121 3.32273 3.32794 3.33439 3.36348 3.38217 3.68953 3.70059 3.70308 3.71281 3.71834 3.74290 3.75326 3.89035 3.90497 3.91120 3.92194 3.92532 3.93138 3.94976 4.99613 5.00787 5.00897 5.02421 5.03230 5.04152 5.06972 5.34322 5.38083 5.39261 5.41510 5.44085 5.47941 5.50531 5.64105 5.65122 5.66876 5.67939 5.68563 5.70438 5.74631 49.87416 49.89303 49.91237 49.91807 49.92777 49.93298 49.96482 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 -0.751434 0.320788 0.421104 0.361569 -0.712826 0.394029 -0.750909 0.419179 0.303865 0.345260 -0.734515 0.379963 -0.708410 0.411613 0.305015 -0.777160 0.405261 0.371477 -0.767829 0.376878 0.387081 0.00000 -2.83296944e+00 -1.84643984e+00 3.46708190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2007 -4.6932 0.8812 8.6402 -50.2788 -61.7778 -36.4937 7.2585 -7.7309 -3.6740 -0.7620 -12.2611 13.0231 7.2585 -7.7309 -3.6740 -91.1097 -38.0346 20.5285 -32.8437 -12.9651 -3.9605 4.7097 -6.5536 10.5478 6.2964 -697.5681 -775.9540 -256.6941 1.6218 -17.3013 68.8946 -36.5972 -61.7475 -13.3664 -252.8960 -211.8286 -185.6592 2.2724 23.0812 10.5611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3607471 4.689E-9 2.992E-5 6.4473813,-10.3560375,3.9086562,3.7109371,-7.8150909,1.1445598 C01 [X(H14O7)] -0.1878592 -0.3551464 -3.3754766 -0.000043214 -0.000038991 0.000009991 0.000004792 0.000015896 -0.000007777 -0.000001193 0.000021427 -0.000014615 -0.000001734 -0.000013663 0.000005251 -0.000029873 0.000011958 0.000035202 0.000015063 -0.000014879 -0.000014726 0.000031423 -0.000000181 -0.000023764 0.000012731 0.000042501 -0.000004621 0.000002486 -0.000004559 -0.000010470 -0.000018420 0.000000505 0.000006995 -0.000021443 0.000012903 -0.000076003 0.000028311 -0.000005763 0.000016665 -0.000030785 0.000015359 -0.000025326 0.000013081 0.000009567 0.000023865 0.000023225 0.000006019 0.000007420 -0.000022100 -0.000011887 -0.000070556 0.000009201 -0.000008083 -0.000022694 0.000007036 0.000008585 0.000122156 -0.000007124 0.000029547 -0.000044706 0.000005779 -0.000060561 0.000069436 0.000022757 -0.000015697 0.000018279 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:-.8175,-2.1382,-1.3974;-.5086,-2.7739,-2.0546;-.1447,-2.1609,-.6749;2.8069,.6851,-.9808;-.3951,-.6001,2.5989;-.0721,.2758,2.2828;-.323,.4636,-2.0526;-.5485,-.4912,-1.9369;-1.3263,-.6217,2.345;-.4103,.6518,-2.9951;1.9788,.4766,-.5317;1.2698,.5475,-1.2077;-1.7029,1.9226,-.1388;-1.2834,1.4065,-.8613;-2.3244,1.3104,.2747;1.0548,-1.9339,.5994;.5344,-1.5562,1.3402;1.5148,-1.1592,.2196;.544,1.7744,1.526;1.1739,1.4018,.8783;-.2605,1.9379,.9885; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF68 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:-.8175,-2.1382,-1.3974;-.5086,-2.7739,-2.0546;-.1447,-2.1609,-.6749;2.8069,.6851,-.9808;-.3951,-.6001,2.5989;-.0721,.2758,2.2828;-.323,.4636,-2.0526;-.5485,-.4912,-1.9369;-1.3263,-.6217,2.345;-.4103,.6518,-2.9951;1.9788,.4766,-.5317;1.2698,.5475,-1.2077;-1.7029,1.9226,-.1388;-1.2834,1.4065,-.8613;-2.3244,1.3104,.2747;1.0548,-1.9339,.5994;.5344,-1.5562,1.3401;1.5148,-1.1592,.2196;.544,1.7744,1.526;1.1739,1.4018,.8783;-.2605,1.9379,.9885; Optimization 7H2O-solo/ CONF68 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/CONF68/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 3 4 5 5 5 6 7 7 7 7 11 11 11 13 13 13 16 16 19 19 2 3 8 16 11 6 9 17 19 8 10 12 14 12 18 20 14 15 21 17 18 20 21 0.9651 0.9875 1.7539 1.7647 0.9648 0.9856 0.9655 1.8337 1.7883 0.9879 0.9651 1.805 1.7975 0.9822 1.859 1.8687 0.982 0.9655 1.8307 0.981 0.9778 0.9773 0.9813 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 6 6 9 8 8 8 10 10 12 4 4 4 12 12 18 14 14 15 3 3 17 11 6 6 20 11 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 18 19 19 19 20 3 8 8 9 17 17 10 12 14 12 14 14 12 18 20 18 20 20 15 21 21 17 18 18 16 20 21 21 19 105.3642 111.0968 98.1706 104.5749 94.4243 107.2608 106.3952 101.0479 107.8998 121.8667 119.7766 97.8657 106.4764 126.3373 127.8736 99.2905 99.9419 91.3291 104.8775 96.9406 104.4041 103.5454 98.1151 103.7529 166.3297 100.5452 95.1016 103.2379 165.1159 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 1 5 1 7 7 5 13 1 5 1 7 7 5 13 3 6 8 12 14 17 21 3 6 8 12 14 17 21 16 19 7 11 13 16 19 16 19 7 11 13 16 19 12 1 5 3 5 7 3 12 1 5 3 5 7 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.1463 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 173.5937 168.6657 167.2475 175.0373 172.8076 169.1015 176.1253 181.7326 176.4184 191.8051 174.3148 174.6238 179.2247 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 D47 2 2 2 3 3 3 2 2 8 8 6 6 9 9 9 9 17 17 8 8 8 10 10 10 14 14 14 8 8 10 10 12 12 4 12 20 4 12 18 14 14 15 15 3 17 6 21 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 19 19 7 7 7 7 7 7 16 16 16 16 16 16 16 16 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 18 18 18 20 20 20 19 19 19 19 18 18 20 20 10 12 14 10 12 14 17 18 17 18 3 18 3 18 20 21 20 21 4 18 20 4 18 20 4 18 20 15 21 15 21 15 21 16 16 16 19 19 19 6 20 6 20 11 11 11 11 36.4841 -91.8628 168.6421 145.3807 17.0338 -82.4613 -159.9779 94.5788 86.5544 -18.8889 -95.886 4.4641 9.8762 110.2263 -114.8262 -10.7132 -6.8667 97.2464 116.9793 -15.3143 -106.6808 -0.5662 -132.8599 135.7736 -134.2826 93.4237 2.0572 -9.3888 96.302 114.2646 -140.0446 -112.8674 -7.1766 -161.0033 -42.5075 57.7916 156.5133 36.4404 -63.2319 -90.9616 9.8618 15.2994 116.1228 51.3421 -54.8267 60.578 -37.2796 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|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. 0.00020 0.00027 0.00045 0.00083 0.00097 0.00131 0.00170 0.00218 0.00307 0.00382 0.00405 0.00514 0.00556 0.00572 0.00670 0.00743 0.00800 0.00907 0.00987 0.01024 0.01085 0.01183 0.01207 0.01240 0.01280 0.01316 0.01367 0.01433 0.01531 0.01618 0.01695 0.01800 0.01897 0.02000 0.02083 0.02141 0.03955 0.04692 0.05022 0.05350 0.05726 0.06260 0.06424 0.40777 0.41518 0.42310 0.42937 0.43707 0.44332 0.46098 0.46620 0.47403 0.52510 0.52560 0.52633 0.52684 0.52810 Angle between quadratic step and forces= 69.05 degrees. 1 2 3 0.00462292 0.00003335 0.00000001 0.00003455 0.00001402 0.00001402 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 D47 1.82381 1.86617 3.31434 3.33475 1.82322 1.86253 1.82456 3.46516 3.37946 1.86677 1.82373 3.41088 3.39672 1.85609 3.51294 3.53127 1.85581 1.82450 3.45946 1.85376 1.84769 1.84686 1.85433 1.83895 1.93901 1.71340 1.82518 1.64802 1.87205 1.85695 1.76362 1.88321 2.12697 2.09050 1.70808 1.85836 2.20500 2.23182 1.73295 1.74431 1.59399 1.83046 1.69193 1.82220 1.80721 1.71243 1.81083 2.90300 1.75485 1.65984 1.80184 2.88182 3.00452 3.02978 2.94377 2.91902 3.05498 3.01606 2.95138 3.07397 3.17183 3.07908 3.34763 3.04237 3.04776 3.12806 0.63677 -1.60331 2.94336 2.53737 0.29730 -1.43922 -2.79214 1.65071 1.51066 -0.32967 -1.67353 0.07791 0.17237 1.92381 -2.00410 -0.18698 -0.11985 1.69727 2.04167 -0.26729 -1.86193 -0.00988 -2.31884 2.36970 -2.34367 1.63055 0.03590 -0.16386 1.68079 1.99429 -2.44424 -1.96991 -0.12526 -2.81004 -0.74190 1.00865 2.73167 0.63601 -1.10360 -1.58758 0.17212 0.26702 2.02673 0.89609 -0.95691 1.05729 -0.65065 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00007 0.00215 -0.00104 -0.00004 0.00000 -0.00001 0.00284 -0.00025 -0.00016 -0.00000 0.00181 0.00041 -0.00029 0.00061 0.00191 0.00001 0.00001 0.00070 -0.00019 -0.00008 -0.00015 -0.00005 -0.00034 -0.00312 -0.00153 -0.00002 -0.00455 -0.00224 -0.00010 -0.00037 -0.00378 0.00667 -0.00306 0.00004 0.00027 0.00077 0.00386 0.00339 0.00327 -0.01036 -0.00005 -0.00069 -0.00305 0.00267 0.00237 0.00033 0.00172 0.00143 0.00020 0.00016 0.00076 0.00269 -0.00026 0.00031 -0.00201 0.00061 -0.00118 0.00101 0.00167 -0.00030 -0.00064 0.00167 0.00096 -0.00134 0.00145 0.01355 0.00593 0.00651 0.01154 0.00392 0.00450 0.00001 -0.00169 0.00372 0.00202 0.00059 0.00340 -0.00139 0.00142 0.00113 0.00147 -0.00246 -0.00211 -0.00176 -0.00478 0.00549 -0.00506 -0.00808 0.00219 -0.00585 -0.00887 0.00140 0.00294 -0.00033 -0.00353 -0.00680 0.00385 0.00058 0.03421 0.03817 0.03991 -0.01742 -0.02359 -0.02533 -0.00634 -0.00481 -0.00689 -0.00536 -0.03757 -0.04116 0.02596 0.02534 0.00002 0.00007 0.00216 -0.00104 -0.00004 0.00000 -0.00001 0.00284 -0.00026 -0.00014 -0.00000 0.00182 0.00042 -0.00028 0.00060 0.00191 0.00001 0.00001 0.00069 -0.00019 -0.00009 -0.00016 -0.00006 -0.00035 -0.00312 -0.00153 -0.00002 -0.00456 -0.00224 -0.00012 -0.00037 -0.00378 0.00667 -0.00307 0.00005 0.00027 0.00078 0.00384 0.00336 0.00326 -0.01036 -0.00005 -0.00069 -0.00305 0.00268 0.00233 0.00033 0.00164 0.00142 0.00021 0.00015 0.00074 0.00267 -0.00024 0.00032 -0.00203 0.00061 -0.00117 0.00099 0.00167 -0.00027 -0.00064 0.00168 0.00096 -0.00135 0.00144 0.01355 0.00593 0.00651 0.01154 0.00392 0.00449 0.00001 -0.00169 0.00372 0.00203 0.00059 0.00336 -0.00137 0.00140 0.00113 0.00147 -0.00245 -0.00212 -0.00176 -0.00478 0.00550 -0.00507 -0.00808 0.00219 -0.00585 -0.00887 0.00140 0.00294 -0.00033 -0.00352 -0.00679 0.00385 0.00058 0.03423 0.03818 0.03988 -0.01740 -0.02361 -0.02529 -0.00634 -0.00482 -0.00688 -0.00536 -0.03758 -0.04116 0.02599 0.02536 1.82382 1.86624 3.31650 3.33370 1.82318 1.86253 1.82455 3.46800 3.37920 1.86663 1.82373 3.41270 3.39714 1.85581 3.51355 3.53317 1.85582 1.82451 3.46015 1.85357 1.84760 1.84670 1.85427 1.83860 1.93589 1.71187 1.82516 1.64346 1.86982 1.85683 1.76325 1.87942 2.13364 2.08743 1.70813 1.85863 2.20578 2.23566 1.73631 1.74758 1.58364 1.83041 1.69124 1.81914 1.80989 1.71476 1.81116 2.90464 1.75626 1.66005 1.80199 2.88255 3.00719 3.02954 2.94409 2.91699 3.05559 3.01490 2.95237 3.07564 3.17157 3.07844 3.34931 3.04333 3.04641 3.12950 0.65032 -1.59737 2.94987 2.54891 0.30122 -1.43473 -2.79213 1.64903 1.51438 -0.32764 -1.67294 0.08127 0.17100 1.92521 -2.00296 -0.18551 -0.12230 1.69515 2.03991 -0.27206 -1.85644 -0.01495 -2.32692 2.37189 -2.34953 1.62169 0.03731 -0.16092 1.68046 1.99077 -2.45103 -1.96606 -0.12468 -2.77581 -0.70371 1.04853 2.71427 0.61240 -1.12890 -1.59392 0.16730 0.26014 2.02137 0.85851 -0.99807 1.08327 -0.62529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.014161 0.004645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.612810e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.7651884463 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) -0.0183028311 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965118 0.000000 0.987534 1.552973 0.000000 4.613169 4.910237 4.111580 0.000000 4.302826 5.137412 3.635446 4.971746 0.000000 4.463942 5.320154 3.832854 4.371165 0.985607 0.000000 2.728213 3.242769 2.969442 3.315728 4.772092 4.346706 0.000000 1.753874 2.286062 2.131573 3.681988 4.539688 4.315226 0.987854 0.000000 4.069879 4.965561 3.589598 5.463734 0.965515 1.543561 4.639346 4.353930 0.000000 3.240818 3.553839 3.655852 3.795932 5.732381 5.302072 0.965078 1.563784 5.565768 0.000000 3.925106 4.367197 3.389135 0.964808 4.073710 3.488258 2.758927 3.049430 4.517289 3.436149 0.000000 3.406761 3.861556 3.101605 1.559842 4.310296 3.749392 1.804960 2.217454 4.552871 2.455308 0.982200 0.000000 4.342643 5.210971 4.403498 4.751730 3.945767 3.351906 2.774180 3.223762 3.575536 3.383002 3.974995 3.445388 0.000000 3.615129 4.415849 3.749322 4.155158 4.097279 3.553933 1.797469 2.301792 3.794103 2.425952 3.408142 2.716020 0.982050 0.000000 4.118191 5.040267 4.207481 5.319587 3.574037 3.189887 3.184284 3.360206 3.002490 3.845741 4.456862 3.962098 0.965483 1.543847 0.000000 2.744894 3.192695 1.764671 3.525090 2.807016 2.997818 3.831375 3.329425 3.230954 4.664032 2.818514 3.077228 4.798245 4.331171 4.695776 0.000000 3.108135 3.754313 2.210713 3.946458 1.833686 2.147711 4.040462 3.611940 2.311988 4.956038 3.118103 3.384946 4.392593 4.114340 4.186296 0.980965 0.000000 3.002108 3.445740 2.134760 2.551884 3.101766 2.972230 3.342692 3.058435 3.588599 4.161743 1.858969 2.238308 4.469849 3.947227 4.565219 0.977755 1.540890 0.000000 5.070355 5.883503 4.561235 3.548410 2.769691 1.788331 3.908500 4.280001 3.148090 4.755131 2.824369 3.083037 2.800331 3.028802 3.163667 3.856369 3.335807 3.354875 0.000000 4.655784 5.373002 4.104135 2.576130 3.070771 2.189292 3.422173 3.804715 3.535139 4.251542 1.868665 2.256188 3.095450 3.010734 3.551216 3.349517 3.061380 2.666238 0.977317 0.000000 4.755767 5.614525 4.424976 3.854459 3.008760 2.114971 3.380242 3.813348 3.086675 4.188763 3.075900 3.016372 1.830666 2.179508 2.272191 4.107650 3.600581 3.651705 0.981268 1.535335 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:-2.4403,.4248,-1.0869;-3.3567,.5866,-.8309;-1.9073,1.0864,-.5834;-.3915,-.2804,2.9858;1.6183,1.8528,-1.0302;1.9231,1.1179,-.4485;-1.3075,-1.7286,.1471;-1.819,-1.0276,-.325;1.4241,1.429,-1.8757;-1.9159,-2.4655,.2819;-.162,-.1089,2.0645;-.628,-.7887,1.5301;1.1209,-2.0595,-1.1526;.2278,-1.9911,-.7499;1.0636,-1.5503,-1.9708;-.7983,2.0615,.3827;.023,2.0747,-.1537;-.6092,1.404,1.0812;2.2764,-.2512,.6464;1.5285,-.178,1.2714;1.9779,-.9441,.019; 1.1831428 1.0692069 0.8663484 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= 3.82D-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 -535.360747073859 -535.360747074 1 5.335088306651e+02 -2.044994875165e+03 5.863699789823e+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= 2.93D+01 1.12D+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= 1.15D+00 1.43D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.24D-02 1.56D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.57D-05 6.87D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.56D-08 2.10D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.70D-11 7.08D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.55D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.734 0.638 74.473 -0.224 -0.711 76.654 70.128 0.960 68.785 -0.572 -0.858 72.093 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1768.100S Mon Apr 24 15:51:18 2023 -19.13177 -19.13028 -19.12383 -19.12347 -19.12163 -19.11393 -19.11352 -1.02947 -1.01716 -1.01435 -1.01379 -1.00498 -0.99785 -0.99110 -0.54971 -0.53696 -0.53137 -0.52881 -0.52636 -0.52077 -0.52019 -0.43573 -0.41508 -0.41223 -0.40459 -0.39590 -0.39164 -0.37569 -0.33285 -0.32797 -0.32376 -0.32212 -0.32031 -0.31597 -0.31281 0.00465 0.04339 0.05330 0.05631 0.08753 0.09253 0.10375 0.11275 0.11358 0.13676 0.13887 0.15276 0.15790 0.16270 0.16413 0.16684 0.18041 0.18882 0.20068 0.20140 0.20988 0.21795 0.22719 0.23530 0.23580 0.24555 0.25870 0.26522 0.26819 0.27404 0.27695 0.28484 0.28602 0.29195 0.30898 0.32999 0.36019 0.41910 0.43302 0.44873 0.47624 0.48479 0.50053 0.51875 0.52977 0.54109 0.54743 0.56580 0.57348 0.59061 0.60909 0.61227 0.63105 0.64514 0.65019 0.66473 0.93226 0.95217 0.95561 0.96106 0.97117 0.97747 0.99057 1.00581 1.01454 1.02419 1.03280 1.03578 1.05565 1.06914 1.07959 1.08397 1.08761 1.10039 1.10762 1.12728 1.13827 1.22062 1.23472 1.24242 1.25353 1.26984 1.28561 1.29570 1.31337 1.33525 1.34915 1.37018 1.37947 1.40173 1.40698 1.42250 1.43856 1.47284 1.48255 1.48734 1.54091 1.55681 1.56962 1.59579 1.61041 1.61737 1.63226 1.64058 1.68048 1.70347 1.71737 1.74806 1.76267 1.78967 1.81108 1.85392 2.02462 2.03774 2.04461 2.04494 2.05215 2.19728 2.26907 2.29008 2.30814 2.32356 2.33951 2.35806 2.41619 2.45314 2.52577 2.56559 2.59276 2.60227 2.61711 2.69084 2.69592 2.70474 2.73294 2.75098 2.75321 2.78211 2.80166 2.83260 3.05896 3.07813 3.08635 3.09286 3.10731 3.11218 3.12710 3.13653 3.13931 3.14554 3.15445 3.17048 3.18260 3.20321 3.28928 3.31121 3.32273 3.32794 3.33439 3.36348 3.38217 3.68953 3.70059 3.70308 3.71281 3.71834 3.74290 3.75326 3.89035 3.90497 3.91120 3.92194 3.92532 3.93138 3.94976 4.99613 5.00787 5.00897 5.02421 5.03230 5.04152 5.06972 5.34322 5.38083 5.39261 5.41510 5.44085 5.47941 5.50531 5.64105 5.65122 5.66876 5.67939 5.68563 5.70438 5.74631 49.87416 49.89303 49.91237 49.91807 49.92777 49.93298 49.96482 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 -0.751434 0.320788 0.421104 0.361569 -0.712826 0.394029 -0.750909 0.419179 0.303865 0.345260 -0.734515 0.379963 -0.708409 0.411613 0.305015 -0.777160 0.405261 0.371477 -0.767829 0.376878 0.387081 -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 -0.009541 -0.014931 0.013530 0.007017 0.008218 -0.000421 -0.003871 0.00000 -2.83296919e+00 -1.84644049e+00 3.46708221e-01 7.57339768e+01 6.38268404e-01 7.44731793e+01 -2.24209109e-01 -7.11023017e-01 7.66540909e+01 -13.7768 -3.2553 -0.0016 -0.0013 0.0005 8.3127 35.2751 38.0146 59.3816 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 34.1702 36.1910 59.2596 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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:-.8175,-2.1382,-1.3974;-.5086,-2.7739,-2.0546;-.1447,-2.1609,-.6749;2.8069,.6851,-.9808;-.3951,-.6001,2.5989;-.0721,.2758,2.2828;-.323,.4636,-2.0526;-.5485,-.4912,-1.9369;-1.3263,-.6217,2.345;-.4103,.6518,-2.9951;1.9788,.4766,-.5317;1.2698,.5475,-1.2077;-1.7029,1.9226,-.1388;-1.2834,1.4065,-.8613;-2.3244,1.3104,.2747;1.0548,-1.9339,.5994;.5344,-1.5562,1.3402;1.5148,-1.1592,.2196;.544,1.7744,1.526;1.1739,1.4018,.8783;-.2605,1.9379,.9885; 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:-.8175,-2.1382,-1.3974;-.5086,-2.7739,-2.0546;-.1447,-2.1609,-.6749;2.8069,.6851,-.9808;-.3951,-.6001,2.5989;-.0721,.2758,2.2828;-.323,.4636,-2.0526;-.5485,-.4912,-1.9369;-1.3263,-.6217,2.345;-.4103,.6518,-2.9951;1.9788,.4766,-.5317;1.2698,.5475,-1.2077;-1.7029,1.9226,-.1388;-1.2834,1.4065,-.8613;-2.3244,1.3104,.2747;1.0548,-1.9339,.5994;.5344,-1.5562,1.3401;1.5148,-1.1592,.2196;.544,1.7744,1.526;1.1739,1.4018,.8783;-.2605,1.9379,.9885; 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/ CONF68 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 35 389.7651884463 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) -0.0183028311 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965118 0.000000 0.987534 1.552973 0.000000 4.613169 4.910237 4.111580 0.000000 4.302826 5.137412 3.635446 4.971746 0.000000 4.463942 5.320154 3.832854 4.371165 0.985607 0.000000 2.728213 3.242769 2.969442 3.315728 4.772092 4.346706 0.000000 1.753874 2.286062 2.131573 3.681988 4.539688 4.315226 0.987854 0.000000 4.069879 4.965561 3.589598 5.463734 0.965515 1.543561 4.639346 4.353930 0.000000 3.240818 3.553839 3.655852 3.795932 5.732381 5.302072 0.965078 1.563784 5.565768 0.000000 3.925106 4.367197 3.389135 0.964808 4.073710 3.488258 2.758927 3.049430 4.517289 3.436149 0.000000 3.406761 3.861556 3.101605 1.559842 4.310296 3.749392 1.804960 2.217454 4.552871 2.455308 0.982200 0.000000 4.342643 5.210971 4.403498 4.751730 3.945767 3.351906 2.774180 3.223762 3.575536 3.383002 3.974995 3.445388 0.000000 3.615129 4.415849 3.749322 4.155158 4.097279 3.553933 1.797469 2.301792 3.794103 2.425952 3.408142 2.716020 0.982050 0.000000 4.118191 5.040267 4.207481 5.319587 3.574037 3.189887 3.184284 3.360206 3.002490 3.845741 4.456862 3.962098 0.965483 1.543847 0.000000 2.744894 3.192695 1.764671 3.525090 2.807016 2.997818 3.831375 3.329425 3.230954 4.664032 2.818514 3.077228 4.798245 4.331171 4.695776 0.000000 3.108135 3.754313 2.210713 3.946458 1.833686 2.147711 4.040462 3.611940 2.311988 4.956038 3.118103 3.384946 4.392593 4.114340 4.186296 0.980965 0.000000 3.002108 3.445740 2.134760 2.551884 3.101766 2.972230 3.342692 3.058435 3.588599 4.161743 1.858969 2.238308 4.469849 3.947227 4.565219 0.977755 1.540890 0.000000 5.070355 5.883503 4.561235 3.548410 2.769691 1.788331 3.908500 4.280001 3.148090 4.755131 2.824369 3.083037 2.800331 3.028802 3.163667 3.856369 3.335807 3.354875 0.000000 4.655784 5.373002 4.104135 2.576130 3.070771 2.189292 3.422173 3.804715 3.535139 4.251542 1.868665 2.256188 3.095450 3.010734 3.551216 3.349517 3.061380 2.666238 0.977317 0.000000 4.755767 5.614525 4.424976 3.854459 3.008760 2.114971 3.380242 3.813348 3.086675 4.188763 3.075900 3.016372 1.830666 2.179508 2.272191 4.107650 3.600581 3.651705 0.981268 1.535335 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:-2.4403,.4248,-1.0869;-3.3567,.5866,-.8309;-1.9073,1.0864,-.5834;-.3915,-.2804,2.9858;1.6183,1.8528,-1.0302;1.9231,1.1179,-.4485;-1.3075,-1.7286,.1471;-1.819,-1.0276,-.325;1.4241,1.429,-1.8757;-1.9159,-2.4655,.2819;-.162,-.1089,2.0645;-.628,-.7887,1.5301;1.1209,-2.0595,-1.1526;.2278,-1.9911,-.7499;1.0636,-1.5503,-1.9708;-.7983,2.0615,.3827;.023,2.0747,-.1537;-.6092,1.404,1.0812;2.2764,-.2512,.6464;1.5285,-.178,1.2714;1.9779,-.9441,.019; 1.1831428 1.0692069 0.8663484 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= 3.82D-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 -535.360747073864 -535.360747074 1 5.335088341442e+02 -2.044994875953e+03 5.863699762914e+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. PT43.700S Mon Apr 24 15:51:24 2023 -19.13177 -19.13028 -19.12383 -19.12347 -19.12163 -19.11393 -19.11352 -1.02947 -1.01716 -1.01435 -1.01379 -1.00498 -0.99785 -0.99110 -0.54971 -0.53696 -0.53137 -0.52881 -0.52636 -0.52077 -0.52019 -0.43573 -0.41508 -0.41223 -0.40459 -0.39590 -0.39164 -0.37569 -0.33285 -0.32797 -0.32376 -0.32212 -0.32031 -0.31597 -0.31280 0.00465 0.04339 0.05330 0.05631 0.08753 0.09253 0.10375 0.11275 0.11358 0.13676 0.13887 0.15276 0.15790 0.16270 0.16413 0.16684 0.18041 0.18882 0.20068 0.20140 0.20988 0.21795 0.22719 0.23530 0.23580 0.24555 0.25870 0.26522 0.26819 0.27404 0.27695 0.28484 0.28602 0.29195 0.30898 0.32999 0.36019 0.41910 0.43302 0.44873 0.47624 0.48479 0.50053 0.51875 0.52977 0.54109 0.54743 0.56580 0.57348 0.59061 0.60909 0.61227 0.63105 0.64514 0.65019 0.66473 0.93226 0.95217 0.95561 0.96106 0.97117 0.97747 0.99057 1.00581 1.01454 1.02419 1.03280 1.03578 1.05565 1.06914 1.07959 1.08397 1.08761 1.10039 1.10762 1.12728 1.13827 1.22062 1.23472 1.24242 1.25353 1.26984 1.28561 1.29570 1.31337 1.33525 1.34915 1.37018 1.37947 1.40173 1.40698 1.42250 1.43856 1.47284 1.48255 1.48734 1.54091 1.55681 1.56962 1.59579 1.61041 1.61737 1.63226 1.64058 1.68048 1.70347 1.71737 1.74806 1.76267 1.78967 1.81108 1.85392 2.02462 2.03774 2.04461 2.04494 2.05215 2.19728 2.26907 2.29008 2.30814 2.32356 2.33951 2.35806 2.41619 2.45314 2.52577 2.56559 2.59276 2.60227 2.61711 2.69084 2.69592 2.70474 2.73294 2.75098 2.75321 2.78211 2.80166 2.83260 3.05896 3.07813 3.08635 3.09286 3.10731 3.11218 3.12711 3.13653 3.13931 3.14554 3.15445 3.17048 3.18260 3.20321 3.28928 3.31121 3.32273 3.32794 3.33439 3.36348 3.38217 3.68953 3.70059 3.70308 3.71281 3.71834 3.74290 3.75326 3.89035 3.90497 3.91120 3.92194 3.92532 3.93138 3.94976 4.99613 5.00787 5.00897 5.02421 5.03230 5.04152 5.06972 5.34322 5.38083 5.39261 5.41510 5.44085 5.47941 5.50531 5.64105 5.65122 5.66876 5.67939 5.68563 5.70438 5.74631 49.87416 49.89303 49.91237 49.91807 49.92777 49.93298 49.96482 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 -0.751434 0.320788 0.421104 0.361569 -0.712825 0.394029 -0.750909 0.419179 0.303865 0.345260 -0.734515 0.379963 -0.708410 0.411613 0.305015 -0.777160 0.405261 0.371477 -0.767829 0.376878 0.387081 -0.00000 -7.2007 -4.6932 0.8812 8.6402 -50.2787 -61.7779 -36.4937 7.2585 -7.7309 -3.6740 -0.7620 -12.2611 13.0231 7.2585 -7.7309 -3.6740 -91.1097 -38.0346 20.5285 -32.8437 -12.9651 -3.9605 4.7097 -6.5536 10.5478 6.2964 -697.5681 -775.9540 -256.6940 1.6217 -17.3013 68.8946 -36.5972 -61.7475 -13.3664 -252.8960 -211.8286 -185.6592 2.2724 23.0812 10.5611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3607471 RMSD=4.605e-09 Dipole=-0.1878592,-0.3551468,-3.3754764 Quadrupole=6.4473813,-10.3560399,3.9086586,3.7109387,-7.8150903,1.1445598 PG=C01 [X(H14O7)] 0 -0.8175209714 -2.1382123876 -1.3973760468 0 -0.5085867901 -2.7738960807 -2.054581937 0 -0.1446519893 -2.1608838606 -0.6749105063 0 2.8069162958 0.6851255583 -0.98078901 0 -0.3950617354 -0.6000578598 2.5988618089 0 -0.0721058378 0.2758444693 2.2827682113 0 -0.3229580259 0.4635549127 -2.0526318031 0 -0.5485366842 -0.4912130418 -1.9369252842 0 -1.3263478784 -0.6217003531 2.3449768612 0 -0.4102887775 0.6518115817 -2.9951332744 0 1.9788412915 0.4766349998 -0.5317024055 0 1.2698159091 0.547503806 -1.2077028913 0 -1.7029043434 1.9226428722 -0.1387658653 0 -1.2834054551 1.406458339 -0.8612590113 0 -2.3244301286 1.3103726953 0.2747425043 0 1.0548248583 -1.933939494 0.5993802841 0 0.534396534 -1.556173744 1.3401504422 0 1.5147653212 -1.1591951939 0.2196022369 0 0.5439978859 1.7744407835 1.5259627643 0 1.1739283921 1.4018198311 0.8782826309 0 -0.2605467464 1.9379046652 0.9884924685 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:-.8175,-2.1382,-1.3974;-.5086,-2.7739,-2.0546;-.1447,-2.1609,-.6749;2.8069,.6851,-.9808;-.3951,-.6001,2.5989;-.0721,.2758,2.2828;-.323,.4636,-2.0526;-.5485,-.4912,-1.9369;-1.3263,-.6217,2.345;-.4103,.6518,-2.9951;1.9788,.4766,-.5317;1.2698,.5475,-1.2077;-1.7029,1.9226,-.1388;-1.2834,1.4065,-.8613;-2.3244,1.3104,.2747;1.0548,-1.9339,.5994;.5344,-1.5562,1.3401;1.5148,-1.1592,.2196;.544,1.7744,1.526;1.1739,1.4018,.8783;-.2605,1.9379,.9885; 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/ CONF68 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 35 389.7651884463 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) -0.0183028311 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965118 0.000000 0.987534 1.552973 0.000000 4.613169 4.910237 4.111580 0.000000 4.302826 5.137412 3.635446 4.971746 0.000000 4.463942 5.320154 3.832854 4.371165 0.985607 0.000000 2.728213 3.242769 2.969442 3.315728 4.772092 4.346706 0.000000 1.753874 2.286062 2.131573 3.681988 4.539688 4.315226 0.987854 0.000000 4.069879 4.965561 3.589598 5.463734 0.965515 1.543561 4.639346 4.353930 0.000000 3.240818 3.553839 3.655852 3.795932 5.732381 5.302072 0.965078 1.563784 5.565768 0.000000 3.925106 4.367197 3.389135 0.964808 4.073710 3.488258 2.758927 3.049430 4.517289 3.436149 0.000000 3.406761 3.861556 3.101605 1.559842 4.310296 3.749392 1.804960 2.217454 4.552871 2.455308 0.982200 0.000000 4.342643 5.210971 4.403498 4.751730 3.945767 3.351906 2.774180 3.223762 3.575536 3.383002 3.974995 3.445388 0.000000 3.615129 4.415849 3.749322 4.155158 4.097279 3.553933 1.797469 2.301792 3.794103 2.425952 3.408142 2.716020 0.982050 0.000000 4.118191 5.040267 4.207481 5.319587 3.574037 3.189887 3.184284 3.360206 3.002490 3.845741 4.456862 3.962098 0.965483 1.543847 0.000000 2.744894 3.192695 1.764671 3.525090 2.807016 2.997818 3.831375 3.329425 3.230954 4.664032 2.818514 3.077228 4.798245 4.331171 4.695776 0.000000 3.108135 3.754313 2.210713 3.946458 1.833686 2.147711 4.040462 3.611940 2.311988 4.956038 3.118103 3.384946 4.392593 4.114340 4.186296 0.980965 0.000000 3.002108 3.445740 2.134760 2.551884 3.101766 2.972230 3.342692 3.058435 3.588599 4.161743 1.858969 2.238308 4.469849 3.947227 4.565219 0.977755 1.540890 0.000000 5.070355 5.883503 4.561235 3.548410 2.769691 1.788331 3.908500 4.280001 3.148090 4.755131 2.824369 3.083037 2.800331 3.028802 3.163667 3.856369 3.335807 3.354875 0.000000 4.655784 5.373002 4.104135 2.576130 3.070771 2.189292 3.422173 3.804715 3.535139 4.251542 1.868665 2.256188 3.095450 3.010734 3.551216 3.349517 3.061380 2.666238 0.977317 0.000000 4.755767 5.614525 4.424976 3.854459 3.008760 2.114971 3.380242 3.813348 3.086675 4.188763 3.075900 3.016372 1.830666 2.179508 2.272191 4.107650 3.600581 3.651705 0.981268 1.535335 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:-2.4403,.4248,-1.0869;-3.3567,.5866,-.8309;-1.9073,1.0864,-.5834;-.3915,-.2804,2.9858;1.6183,1.8528,-1.0302;1.9231,1.1179,-.4485;-1.3075,-1.7286,.1471;-1.819,-1.0276,-.325;1.4241,1.429,-1.8757;-1.9159,-2.4655,.2819;-.162,-.1089,2.0645;-.628,-.7887,1.5301;1.1209,-2.0595,-1.1526;.2278,-1.9911,-.7499;1.0636,-1.5503,-1.9708;-.7983,2.0615,.3827;.023,2.0747,-.1537;-.6092,1.404,1.0812;2.2764,-.2512,.6464;1.5285,-.178,1.2714;1.9779,-.9441,.019; 1.1831428 1.0692069 0.8663484 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= 3.82D-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 -535.360747073864 -535.360747074 1 5.335088341442e+02 -2.044994875953e+03 5.863699762914e+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 7.7378 160.23 0.0408 0.000 35 36 0.68281 -535.076388298 2 Singlet-A 7.8367 158.21 0.0128 0.000 33 36 -0.20047 34 36 0.65639 3 Singlet-A 7.8872 157.20 0.0636 0.000 32 36 0.15138 33 36 0.62677 34 36 0.21291 4 Singlet-A 7.9288 156.37 0.0188 0.000 32 36 0.65691 33 36 -0.16048 5 Singlet-A 8.0077 154.83 0.0871 0.000 31 36 0.67502 6 Singlet-A 8.1202 152.69 0.1229 0.000 30 36 0.66953 7 Singlet-A 8.2323 150.61 0.1154 0.000 29 36 0.67680 8 Singlet-A 8.8681 139.81 0.0109 0.000 35 37 0.67076 9 Singlet-A 8.9604 138.37 0.0151 0.000 31 37 -0.11411 34 37 0.65194 10 Singlet-A 9.0063 137.66 0.0167 0.000 31 36 -0.10598 31 38 0.10622 33 37 0.62377 11 Singlet-A 9.0639 136.79 0.0269 0.000 30 36 0.12397 30 37 0.21851 30 38 0.10338 31 37 -0.25586 31 38 0.16038 32 37 0.39177 32 38 0.11334 33 38 -0.14568 34 37 -0.11285 34 38 -0.13871 35 38 -0.23622 12 Singlet-A 9.0755 136.61 0.0051 0.000 31 37 0.36420 31 38 -0.13593 31 39 -0.10940 32 37 0.46026 34 37 0.18529 34 38 0.11408 13 Singlet-A 9.1342 135.74 0.0136 0.000 29 38 -0.12003 30 37 0.33005 30 38 0.16137 31 37 0.34846 32 37 -0.23827 34 39 -0.13122 35 37 0.11729 35 38 -0.26836 14 Singlet-A 9.1680 135.24 0.0441 0.000 30 37 0.23547 34 38 -0.16606 34 39 -0.10691 35 38 0.51649 35 39 -0.22891 35 41 -0.11079 15 Singlet-A 9.2215 134.45 0.0266 0.000 29 37 -0.20300 30 37 0.17589 30 38 0.21333 33 37 0.10989 33 39 0.13507 34 39 0.37633 35 38 0.17267 35 39 0.35727 16 Singlet-A 9.2481 134.07 0.0058 0.000 29 37 0.31994 30 37 0.22628 30 38 -0.12410 31 38 0.10974 31 39 0.16820 34 38 0.46151 34 39 0.10356 17 Singlet-A 9.2665 133.80 0.0043 0.000 29 37 -0.29588 30 38 0.15552 31 37 -0.12657 33 38 -0.12985 33 39 0.15151 34 38 0.42691 34 39 -0.20191 35 39 -0.21299 18 Singlet-A 9.3043 133.25 0.0179 0.000 32 39 0.14712 34 39 -0.45259 35 39 0.45265 19 Singlet-A 9.3814 132.16 0.1003 0.000 28 36 0.47248 29 37 -0.15022 30 38 -0.16564 31 39 0.17651 32 38 -0.27088 32 39 0.18700 34 39 0.12515 35 39 -0.11146 20 Singlet-A 9.4119 131.73 0.0018 0.000 29 37 -0.14092 30 37 0.27762 31 37 -0.23564 31 38 -0.31898 31 39 -0.11078 33 38 0.42415 33 39 -0.11213 PT1576.300S Mon Apr 24 15:54:42 2023 -19.13177 -19.13028 -19.12383 -19.12347 -19.12163 -19.11393 -19.11352 -1.02947 -1.01716 -1.01435 -1.01379 -1.00498 -0.99785 -0.99110 -0.54971 -0.53696 -0.53137 -0.52881 -0.52636 -0.52077 -0.52019 -0.43573 -0.41508 -0.41223 -0.40459 -0.39590 -0.39164 -0.37569 -0.33285 -0.32797 -0.32376 -0.32212 -0.32031 -0.31597 -0.31280 0.00465 0.04339 0.05330 0.05631 0.08753 0.09253 0.10375 0.11275 0.11358 0.13676 0.13887 0.15276 0.15790 0.16270 0.16413 0.16684 0.18041 0.18882 0.20068 0.20140 0.20988 0.21795 0.22719 0.23530 0.23580 0.24555 0.25870 0.26522 0.26819 0.27404 0.27695 0.28484 0.28602 0.29195 0.30898 0.32999 0.36019 0.41910 0.43302 0.44873 0.47624 0.48479 0.50053 0.51875 0.52977 0.54109 0.54743 0.56580 0.57348 0.59061 0.60909 0.61227 0.63105 0.64514 0.65019 0.66473 0.93226 0.95217 0.95561 0.96106 0.97117 0.97747 0.99057 1.00581 1.01454 1.02419 1.03280 1.03578 1.05565 1.06914 1.07959 1.08397 1.08761 1.10039 1.10762 1.12728 1.13827 1.22062 1.23472 1.24242 1.25353 1.26984 1.28561 1.29570 1.31337 1.33525 1.34915 1.37018 1.37947 1.40173 1.40698 1.42250 1.43856 1.47284 1.48255 1.48734 1.54091 1.55681 1.56962 1.59579 1.61041 1.61737 1.63226 1.64058 1.68048 1.70347 1.71737 1.74806 1.76267 1.78967 1.81108 1.85392 2.02462 2.03774 2.04461 2.04494 2.05215 2.19728 2.26907 2.29008 2.30814 2.32356 2.33951 2.35806 2.41619 2.45314 2.52577 2.56559 2.59276 2.60227 2.61711 2.69084 2.69592 2.70474 2.73294 2.75098 2.75321 2.78211 2.80166 2.83260 3.05896 3.07813 3.08635 3.09286 3.10731 3.11218 3.12711 3.13653 3.13931 3.14554 3.15445 3.17048 3.18260 3.20321 3.28928 3.31121 3.32273 3.32794 3.33439 3.36348 3.38217 3.68953 3.70059 3.70308 3.71281 3.71834 3.74290 3.75326 3.89035 3.90497 3.91120 3.92194 3.92532 3.93138 3.94976 4.99613 5.00787 5.00897 5.02421 5.03230 5.04152 5.06972 5.34322 5.38083 5.39261 5.41510 5.44085 5.47941 5.50531 5.64105 5.65122 5.66876 5.67939 5.68563 5.70438 5.74631 49.87416 49.89303 49.91237 49.91807 49.92777 49.93298 49.96482 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 -0.751434 0.320788 0.421104 0.361569 -0.712825 0.394029 -0.750909 0.419179 0.303865 0.345260 -0.734515 0.379963 -0.708410 0.411613 0.305015 -0.777160 0.405261 0.371477 -0.767829 0.376878 0.387081 -0.00000 -7.2007 -4.6932 0.8812 8.6402 -50.2787 -61.7779 -36.4937 7.2585 -7.7309 -3.6740 -0.7620 -12.2611 13.0231 7.2585 -7.7309 -3.6740 -91.1097 -38.0346 20.5285 -32.8437 -12.9651 -3.9605 4.7097 -6.5536 10.5478 6.2964 -697.5681 -775.9540 -256.6940 1.6217 -17.3013 68.8946 -36.5972 -61.7475 -13.3664 -252.8960 -211.8286 -185.6592 2.2724 23.0812 10.5611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3607471 RMSD=4.605e-09 PG=C01 [X(H14O7)] 0 -0.8175209714 -2.1382123876 -1.3973760468 0 -0.5085867901 -2.7738960807 -2.054581937 0 -0.1446519893 -2.1608838606 -0.6749105063 0 2.8069162958 0.6851255583 -0.98078901 0 -0.3950617354 -0.6000578598 2.5988618089 0 -0.0721058378 0.2758444693 2.2827682113 0 -0.3229580259 0.4635549127 -2.0526318031 0 -0.5485366842 -0.4912130418 -1.9369252842 0 -1.3263478784 -0.6217003531 2.3449768612 0 -0.4102887775 0.6518115817 -2.9951332744 0 1.9788412915 0.4766349998 -0.5317024055 0 1.2698159091 0.547503806 -1.2077028913 0 -1.7029043434 1.9226428722 -0.1387658653 0 -1.2834054551 1.406458339 -0.8612590113 0 -2.3244301286 1.3103726953 0.2747425043 0 1.0548248583 -1.933939494 0.5993802841 0 0.534396534 -1.556173744 1.3401504422 0 1.5147653212 -1.1591951939 0.2196022369 0 0.5439978859 1.7744407835 1.5259627643 0 1.1739283921 1.4018198311 0.8782826309 0 -0.2605467464 1.9379046652 0.9884924685 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:-.8175,-2.1382,-1.3974;-.5086,-2.7739,-2.0546;-.1447,-2.1609,-.6749;2.8069,.6851,-.9808;-.3951,-.6001,2.5989;-.0721,.2758,2.2828;-.323,.4636,-2.0526;-.5485,-.4912,-1.9369;-1.3263,-.6217,2.345;-.4103,.6518,-2.9951;1.9788,.4766,-.5317;1.2698,.5475,-1.2077;-1.7029,1.9226,-.1388;-1.2834,1.4065,-.8613;-2.3244,1.3104,.2747;1.0548,-1.9339,.5994;.5344,-1.5562,1.3401;1.5148,-1.1592,.2196;.544,1.7744,1.526;1.1739,1.4018,.8783;-.2605,1.9379,.9885; 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/ CONF68 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 35 389.7651884463 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) -0.0183028311 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965118 0.000000 0.987534 1.552973 0.000000 4.613169 4.910237 4.111580 0.000000 4.302826 5.137412 3.635446 4.971746 0.000000 4.463942 5.320154 3.832854 4.371165 0.985607 0.000000 2.728213 3.242769 2.969442 3.315728 4.772092 4.346706 0.000000 1.753874 2.286062 2.131573 3.681988 4.539688 4.315226 0.987854 0.000000 4.069879 4.965561 3.589598 5.463734 0.965515 1.543561 4.639346 4.353930 0.000000 3.240818 3.553839 3.655852 3.795932 5.732381 5.302072 0.965078 1.563784 5.565768 0.000000 3.925106 4.367197 3.389135 0.964808 4.073710 3.488258 2.758927 3.049430 4.517289 3.436149 0.000000 3.406761 3.861556 3.101605 1.559842 4.310296 3.749392 1.804960 2.217454 4.552871 2.455308 0.982200 0.000000 4.342643 5.210971 4.403498 4.751730 3.945767 3.351906 2.774180 3.223762 3.575536 3.383002 3.974995 3.445388 0.000000 3.615129 4.415849 3.749322 4.155158 4.097279 3.553933 1.797469 2.301792 3.794103 2.425952 3.408142 2.716020 0.982050 0.000000 4.118191 5.040267 4.207481 5.319587 3.574037 3.189887 3.184284 3.360206 3.002490 3.845741 4.456862 3.962098 0.965483 1.543847 0.000000 2.744894 3.192695 1.764671 3.525090 2.807016 2.997818 3.831375 3.329425 3.230954 4.664032 2.818514 3.077228 4.798245 4.331171 4.695776 0.000000 3.108135 3.754313 2.210713 3.946458 1.833686 2.147711 4.040462 3.611940 2.311988 4.956038 3.118103 3.384946 4.392593 4.114340 4.186296 0.980965 0.000000 3.002108 3.445740 2.134760 2.551884 3.101766 2.972230 3.342692 3.058435 3.588599 4.161743 1.858969 2.238308 4.469849 3.947227 4.565219 0.977755 1.540890 0.000000 5.070355 5.883503 4.561235 3.548410 2.769691 1.788331 3.908500 4.280001 3.148090 4.755131 2.824369 3.083037 2.800331 3.028802 3.163667 3.856369 3.335807 3.354875 0.000000 4.655784 5.373002 4.104135 2.576130 3.070771 2.189292 3.422173 3.804715 3.535139 4.251542 1.868665 2.256188 3.095450 3.010734 3.551216 3.349517 3.061380 2.666238 0.977317 0.000000 4.755767 5.614525 4.424976 3.854459 3.008760 2.114971 3.380242 3.813348 3.086675 4.188763 3.075900 3.016372 1.830666 2.179508 2.272191 4.107650 3.600581 3.651705 0.981268 1.535335 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:-2.4403,.4248,-1.0869;-3.3567,.5866,-.8309;-1.9073,1.0864,-.5834;-.3915,-.2804,2.9858;1.6183,1.8528,-1.0302;1.9231,1.1179,-.4485;-1.3075,-1.7286,.1471;-1.819,-1.0276,-.325;1.4241,1.429,-1.8757;-1.9159,-2.4655,.2819;-.162,-.1089,2.0645;-.628,-.7887,1.5301;1.1209,-2.0595,-1.1526;.2278,-1.9911,-.7499;1.0636,-1.5503,-1.9708;-.7983,2.0615,.3827;.023,2.0747,-.1537;-.6092,1.404,1.0812;2.2764,-.2512,.6464;1.5285,-.178,1.2714;1.9779,-.9441,.019; 1.1831428 1.0692069 0.8663484 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= 2.19D-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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366193720575 -535.379878802896 -0.013685082321 -535.379942845217 -0.000064042321 -535.379955267321 -0.000012422104 -535.379961916256 -0.000006648936 -535.379961965382 -0.000000049126 -535.379961973426 -0.000000008044 -535.379961973746 -0.000000000320 -535.379961974 8 5.334602800289e+02 -2.045155103585e+03 5.865595431386e+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. PT478.500S Mon Apr 24 15:55:42 2023 -19.13144 -19.13005 -19.12353 -19.12329 -19.12132 -19.11377 -19.11336 -1.02852 -1.01613 -1.01321 -1.01270 -1.00384 -0.99668 -0.98992 -0.54868 -0.53588 -0.53021 -0.52757 -0.52508 -0.51965 -0.51910 -0.43579 -0.41519 -0.41237 -0.40477 -0.39611 -0.39188 -0.37594 -0.33308 -0.32822 -0.32390 -0.32233 -0.32048 -0.31620 -0.31300 0.00380 0.04170 0.05163 0.05505 0.08610 0.09081 0.10204 0.11234 0.11275 0.13511 0.13781 0.15102 0.15644 0.16072 0.16213 0.16533 0.17832 0.18665 0.19751 0.19964 0.20712 0.21436 0.22437 0.23082 0.23323 0.23980 0.25618 0.26225 0.26603 0.27117 0.27486 0.28114 0.28190 0.28953 0.29940 0.31869 0.34347 0.39397 0.40499 0.42055 0.45496 0.46648 0.47305 0.49041 0.49453 0.50488 0.51594 0.52201 0.53316 0.54712 0.55916 0.56266 0.57426 0.57892 0.58776 0.60504 0.61486 0.62269 0.64671 0.66215 0.67931 0.68616 0.69234 0.69569 0.71075 0.73707 0.74627 0.76534 0.77638 0.78745 0.81143 0.82181 0.83646 0.84876 0.85736 0.86622 0.87102 0.87896 0.88252 0.89155 0.90971 0.91517 0.92411 0.93410 0.93801 0.95159 0.96549 0.97358 0.98007 0.99813 1.00807 1.01309 1.02041 1.02239 1.03233 1.04790 1.05368 1.06544 1.07292 1.08321 1.08392 1.10045 1.10402 1.12608 1.13528 1.14984 1.16591 1.17527 1.20356 1.20603 1.21421 1.21929 1.22703 1.24094 1.26692 1.28177 1.30306 1.30565 1.32522 1.34886 1.36117 1.36971 1.37322 1.39487 1.40999 1.42662 1.44057 1.46906 1.47744 1.49832 1.51501 1.51980 1.53902 1.55069 1.56400 1.57152 1.58948 1.60147 1.63437 1.66015 1.68090 1.70391 1.71990 1.74950 1.77192 1.81849 1.86289 1.87916 1.91361 1.99996 2.01703 2.06143 2.11425 2.17031 2.19168 2.20019 2.22070 2.25317 2.29003 2.31971 2.33071 2.69511 2.70030 2.71167 2.71951 2.74206 2.75382 2.75776 2.78410 2.82403 2.85061 2.85975 2.87420 2.95317 3.00739 3.07037 3.08430 3.13672 3.15440 3.15875 3.19189 3.19622 3.22070 3.22552 3.23860 3.26284 3.27241 3.29928 3.31961 3.33344 3.35551 3.35726 3.38887 3.39701 3.42208 3.43950 3.44421 3.44846 3.45496 3.47283 3.48101 3.48830 3.50024 3.51953 3.53445 3.53885 3.55851 3.57331 3.60284 3.62700 3.79224 3.81214 3.82842 3.84768 3.88907 3.95258 3.97058 4.01701 4.04331 4.04715 4.06139 4.07472 4.11784 4.12832 4.13948 4.14762 4.15423 4.19487 4.19973 4.21351 4.23441 4.31567 4.32294 4.33457 4.35153 4.37896 4.41175 4.42068 4.63578 4.64291 4.65307 4.66344 4.67101 4.74487 4.77341 4.82779 4.84634 4.85865 4.86391 4.88236 4.89244 4.89896 5.01078 5.01542 5.02299 5.02539 5.04023 5.14579 5.15558 5.16442 5.18666 5.19488 5.20121 5.21152 5.25152 5.26274 5.27461 5.28290 5.28868 5.30128 5.30569 5.31380 5.33166 5.34110 5.36001 5.36800 5.37856 5.39414 5.39756 5.41302 5.42693 5.43189 5.45099 5.45563 5.45834 5.52324 5.54120 5.57431 5.58215 5.59416 5.59727 5.60392 5.60620 5.60994 5.63733 5.65804 5.68610 5.70743 5.71860 5.74262 5.76234 5.77826 5.80901 5.83094 5.84604 5.89900 5.90928 5.93854 6.92584 6.94531 6.96797 6.97439 6.98828 6.99603 7.00548 7.02231 7.02936 7.04444 7.07557 7.08601 7.10138 7.16800 14.35974 14.36444 14.36834 14.37140 14.37711 14.38237 14.38482 14.39213 14.39524 14.40068 14.40823 14.41092 14.43313 14.44087 14.45441 14.46272 14.47016 14.47787 14.47940 14.48429 14.50807 14.66721 14.67411 14.67802 14.68037 14.69083 14.69443 14.70160 15.05353 15.05994 15.06910 15.07122 15.07646 15.08543 15.09038 50.00761 50.01576 50.02260 50.02812 50.06191 50.07070 50.08643 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 -0.807062 0.294983 0.499732 0.320298 -0.759461 0.466416 -0.747705 0.468280 0.281614 0.300311 -0.707647 0.414648 -0.757675 0.476051 0.283322 -0.846586 0.442183 0.393348 -0.819457 0.381189 0.423217 -0.00000 -6.9185 -4.5215 0.8660 8.3102 -49.6014 -60.5436 -36.3378 7.0596 -7.4021 -3.5667 -0.7738 -11.7160 12.4898 7.0596 -7.4021 -3.5667 -87.6684 -36.5114 20.2838 -31.4466 -12.7082 -3.8947 4.4996 -6.0657 10.0744 6.2410 -690.3389 -761.5165 -255.7003 1.4957 -14.7239 66.9661 -36.2255 -59.6937 -12.9705 -248.8743 -210.1462 -185.1055 2.9030 20.5705 10.2319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.379962 RMSD=8.765e-09 Dipole=-0.1747318,-0.3358092,-3.2474895 Quadrupole=6.1665772,-9.9809984,3.8144212,3.5926302,-7.4821623,1.0460297 PG=C01 [X(H14O7)] 0 -0.8175209714 -2.1382123876 -1.3973760468 0 -0.5085867901 -2.7738960807 -2.054581937 0 -0.1446519893 -2.1608838606 -0.6749105063 0 2.8069162958 0.6851255583 -0.98078901 0 -0.3950617354 -0.6000578598 2.5988618089 0 -0.0721058378 0.2758444693 2.2827682113 0 -0.3229580259 0.4635549127 -2.0526318031 0 -0.5485366842 -0.4912130418 -1.9369252842 0 -1.3263478784 -0.6217003531 2.3449768612 0 -0.4102887775 0.6518115817 -2.9951332744 0 1.9788412915 0.4766349998 -0.5317024055 0 1.2698159091 0.547503806 -1.2077028913 0 -1.7029043434 1.9226428722 -0.1387658653 0 -1.2834054551 1.406458339 -0.8612590113 0 -2.3244301286 1.3103726953 0.2747425043 0 1.0548248583 -1.933939494 0.5993802841 0 0.534396534 -1.556173744 1.3401504422 0 1.5147653212 -1.1591951939 0.2196022369 0 0.5439978859 1.7744407835 1.5259627643 0 1.1739283921 1.4018198311 0.8782826309 0 -0.2605467464 1.9379046652 0.9884924685