Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF113 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:-.962,2.3296,-1.1319;-1.4368,2.8348,-.4656;-.0378,2.2828,-.796;1.7247,1.1974,-.0867;-1.952,-.8496,1.6735;-1.9278,-.6214,.7084;-1.8693,-.2551,-.9215;-1.5629,.6746,-.994;-2.3147,-1.7402,1.7042;-1.1292,-.7856,-1.2803;1.5864,2.1612,-.2141;2.1338,2.3859,-.9725;.3419,-1.6452,-1.8748;.9431,-1.2976,-1.1829;.554,-1.1252,-2.6558;.6177,-1.1179,2.3678;.7994,-.3834,2.9623;-.3387,-1.0202,2.1314;1.8578,-.5283,.1074;1.4226,-.7598,.9718;2.7703,-.8254,.1849; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071480/Gau-13373.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071480/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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/ CONF113 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 1 1 1 3 4 4 5 5 5 6 7 7 10 11 13 13 14 16 16 16 19 19 2 3 8 11 11 19 6 9 18 7 8 10 13 12 14 15 19 17 18 20 20 21 0.9615 0.9845 1.7661 1.7295 0.982 1.7417 0.992 0.9621 1.6857 1.6716 0.9815 0.9787 1.8046 0.962 0.9803 0.9619 1.7588 0.9622 0.99 1.6507 0.9951 0.9628 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 2 2 3 6 6 9 6 6 8 3 3 4 10 10 14 17 17 18 4 4 4 14 14 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 8 8 9 18 18 8 10 10 4 12 12 14 15 15 18 20 20 14 20 21 20 21 21 104.6022 105.6732 104.3689 104.6676 105.3216 104.9787 106.8882 105.3752 104.5031 104.1739 104.6411 104.5517 95.6606 100.9342 104.2537 104.7517 105.3601 104.3433 108.1723 107.0891 112.78 107.9417 114.6438 105.8338 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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 5 1 7 13 5 16 1 11 5 1 7 13 5 16 3 4 6 8 10 14 18 20 3 4 6 8 10 14 18 20 11 19 7 7 13 19 16 19 11 19 7 7 13 19 16 19 5 7 4 14 3 1 3 1 5 7 4 14 3 1 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.2307 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 176.1274 179.6984 178.269 174.8657 173.2586 178.5864 177.0517 178.9038 179.9034 179.1295 180.0959 177.956 177.113 181.3811 181.5358 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 2 2 3 3 2 2 8 8 9 9 18 18 6 6 9 9 6 6 8 8 3 3 3 12 12 12 10 10 10 15 15 15 17 17 17 18 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 7 7 7 7 11 11 11 11 7 7 7 7 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 6 10 6 10 4 12 4 12 8 10 8 10 17 20 17 20 14 15 14 15 14 20 21 14 20 21 4 20 21 4 20 21 4 14 21 4 14 21 -44.143 -155.1238 65.8304 -45.1504 117.5206 -133.1369 6.8137 116.1563 176.0584 -73.2308 -73.7676 36.9432 112.3003 2.043 -137.7312 112.0115 -51.09 -156.3898 59.9941 -45.3057 35.2904 -80.1301 163.2899 -73.6898 170.8897 54.3098 -58.3922 55.8068 174.3793 43.17 157.369 -84.0586 -35.9377 -151.1546 85.2556 73.7363 -41.4806 -165.0703 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 364 245 381.1581556410 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= 2.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 41 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00100 0.00142 0.00208 0.00338 0.00384 0.00572 0.00692 0.00792 0.00943 0.01149 0.01194 0.01374 0.01475 0.01688 0.01794 0.01811 0.02441 0.03626 0.04021 0.04185 0.04418 0.04522 0.04904 0.05398 0.05819 0.05895 0.06046 0.06268 0.06644 0.06769 0.06891 0.07305 0.07578 0.07954 0.08136 0.08513 0.08923 0.09379 0.10237 0.11073 0.12122 0.13010 0.45256 0.47495 0.48262 0.48850 0.49072 0.49648 0.50224 0.50938 0.54647 0.54743 0.55006 0.55130 0.55170 0.55350 -2.78410117e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.82351 1.86126 3.40508 3.34176 1.85833 3.36169 1.87012 1.82355 3.29699 3.27749 1.85590 1.85454 3.42059 1.82380 1.85770 1.82359 3.36214 1.82395 1.86592 3.25267 1.87200 1.82451 1.83718 1.91109 1.83346 1.83933 1.87503 1.94457 1.82407 1.82928 1.82818 1.87978 1.92374 1.83683 1.72829 1.90230 1.83518 1.83604 1.91019 1.84916 1.84985 1.85168 2.01243 1.87531 2.01328 1.85102 3.12205 3.05988 3.08525 3.11264 3.10600 3.05195 3.10218 3.06629 3.08658 3.19820 3.16547 3.11866 3.06782 3.04398 3.17133 3.17952 -0.75633 -2.66556 1.20371 -0.70553 2.09540 -2.20339 0.07824 2.06263 2.88633 -1.48695 -1.31528 0.59463 2.08324 0.06859 -2.19953 2.06901 -0.96179 -2.86777 0.93381 -0.97217 0.62799 -1.34651 2.89366 -1.42663 2.88206 0.83905 -0.94022 1.01216 3.07287 1.00817 2.96056 -1.26192 -0.69450 -2.64233 1.46939 1.26515 -0.68269 -2.85415 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00005 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00003 -0.00000 -0.00002 -0.00001 -0.00000 -0.00003 -0.00007 -0.00000 0.00000 0.00002 0.00000 0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00007 -0.00011 -0.00007 -0.00011 0.00011 0.00009 0.00011 0.00009 -0.00004 -0.00003 -0.00007 -0.00006 0.00014 0.00011 0.00011 0.00009 0.00001 0.00005 0.00003 0.00007 -0.00009 -0.00009 -0.00008 -0.00006 -0.00006 -0.00004 0.00002 0.00003 0.00001 -0.00007 -0.00006 -0.00008 -0.00007 -0.00013 -0.00011 -0.00005 -0.00011 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00003 -0.00000 -0.00002 -0.00001 -0.00000 -0.00003 -0.00007 -0.00000 0.00000 0.00002 0.00000 0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00007 -0.00011 -0.00007 -0.00011 0.00011 0.00009 0.00011 0.00009 -0.00004 -0.00003 -0.00007 -0.00006 0.00014 0.00011 0.00011 0.00009 0.00001 0.00005 0.00003 0.00007 -0.00009 -0.00009 -0.00008 -0.00006 -0.00006 -0.00004 0.00002 0.00003 0.00001 -0.00007 -0.00006 -0.00008 -0.00007 -0.00013 -0.00011 -0.00005 -0.00011 -0.00009 1.82351 1.86126 3.40507 3.34176 1.85833 3.36170 1.87012 1.82355 3.29701 3.27749 1.85590 1.85454 3.42062 1.82380 1.85770 1.82359 3.36214 1.82395 1.86592 3.25267 1.87200 1.82451 1.83718 1.91109 1.83347 1.83933 1.87502 1.94455 1.82408 1.82931 1.82818 1.87976 1.92373 1.83683 1.72826 1.90222 1.83518 1.83604 1.91021 1.84916 1.84990 1.85167 2.01241 1.87530 2.01327 1.85101 3.12204 3.05987 3.08526 3.11263 3.10598 3.05196 3.10217 3.06631 3.08659 3.19818 3.16546 3.11867 3.06782 3.04398 3.17134 3.17952 -0.75640 -2.66567 1.20364 -0.70563 2.09551 -2.20330 0.07835 2.06272 2.88629 -1.48697 -1.31535 0.59457 2.08337 0.06870 -2.19942 2.06909 -0.96177 -2.86772 0.93384 -0.97210 0.62790 -1.34660 2.89359 -1.42668 2.88200 0.83900 -0.94021 1.01219 3.07288 1.00810 2.96050 -1.26200 -0.69457 -2.64246 1.46929 1.26509 -0.68280 -2.85424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000013 0.000339 0.000076 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.079609e-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 1 1 1 3 4 4 5 5 5 6 7 7 10 11 13 13 14 16 16 16 19 19 2 3 8 11 11 19 6 9 18 7 8 10 13 12 14 15 19 17 18 20 20 21 0.965 0.9849 1.8019 1.7684 0.9834 1.7789 0.9896 0.965 1.7447 1.7344 0.9821 0.9814 1.8101 0.9651 0.9831 0.965 1.7792 0.9652 0.9874 1.7212 0.9906 0.9655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 6 6 8 3 3 4 10 10 14 17 17 18 4 4 4 14 14 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 8 8 9 18 18 8 10 10 4 12 12 14 15 15 18 20 20 14 20 21 20 21 21 105.2624 109.4975 105.0495 105.3859 107.4315 111.4156 104.5118 104.8098 104.747 107.7034 110.2223 105.2426 99.0236 108.9935 105.1479 105.1971 109.4456 105.949 105.9886 106.0933 115.3039 107.4476 115.3522 106.0554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 11 5 1 7 13 5 16 1 11 5 1 7 13 5 3 4 6 8 10 14 18 20 3 4 6 8 10 14 18 11 19 7 7 13 19 16 19 11 19 7 7 13 19 16 5 7 4 14 3 1 3 1 5 7 4 14 3 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.8801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.3184 176.7721 178.3411 177.9605 174.8639 177.7417 175.6857 176.848 183.2435 181.368 178.6861 175.7729 174.4073 181.7038 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 2 2 3 3 2 2 8 8 9 9 18 18 6 6 9 9 6 6 8 8 3 3 3 12 12 12 10 10 10 15 15 15 17 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 7 7 7 7 11 11 11 11 7 7 7 7 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 6 10 6 10 4 12 4 12 8 10 8 10 17 20 17 20 14 15 14 15 14 20 21 14 20 21 4 20 21 4 20 21 4 14 21 4 14 -43.3343 -152.7255 68.9674 -40.4238 120.0577 -126.2451 4.4827 118.1799 165.3746 -85.1957 -75.3598 34.0699 119.3607 3.9299 -126.0238 118.5454 -55.1063 -164.3109 53.5034 -55.7012 35.9812 -77.1493 165.7948 -81.7396 165.1299 48.074 -53.8708 57.9926 176.0624 57.7641 169.6275 -72.3028 -39.7917 -151.3945 84.1899 72.4875 -39.1153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0167262508 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:-.962,2.3296,-1.1319;-1.4368,2.8348,-.4656;-.0378,2.2828,-.796;1.7247,1.1974,-.0867;-1.952,-.8496,1.6734;-1.9278,-.6214,.7084;-1.8693,-.2551,-.9215;-1.5629,.6746,-.994;-2.3147,-1.7402,1.7042;-1.1292,-.7856,-1.2803;1.5864,2.1612,-.2141;2.1338,2.3859,-.9725;.3419,-1.6452,-1.8748;.9431,-1.2976,-1.1829;.554,-1.1252,-2.6558;.6177,-1.1179,2.3678;.7994,-.3834,2.9623;-.3387,-1.0202,2.1314;1.8578,-.5283,.1074;1.4226,-.7598,.9718;2.7703,-.8254,.1849; 0.000000 0.961532 0.000000 0.984475 1.539814 0.000000 3.097176 3.580399 2.187983 0.000000 4.354043 4.291322 4.424233 4.561419 0.000000 3.609438 3.682980 3.777472 4.157042 0.991996 0.000000 2.747383 3.153087 3.132186 3.965232 2.663510 1.671587 0.000000 1.766138 2.227402 2.225177 3.450364 3.096768 2.170458 0.981534 0.000000 5.141657 5.138940 5.255380 5.305984 0.962092 1.546933 3.049328 3.698198 0.000000 3.123282 3.723654 3.292539 3.674504 3.066906 2.149330 0.978713 1.549980 3.350208 0.000000 2.713820 3.107445 1.729512 0.981994 5.014766 4.576392 4.275555 3.568821 5.841148 4.146733 0.000000 3.100430 3.634245 2.181228 1.537683 5.844960 5.325981 4.796038 4.073705 6.631634 4.560788 0.962003 0.000000 4.248673 5.021890 4.091044 3.631724 4.299383 3.587786 2.780350 3.128218 4.458181 1.804559 4.335365 4.502717 0.000000 4.097456 4.822355 3.732432 2.835075 4.091598 3.503766 3.010776 3.194668 4.375442 2.136892 3.649134 3.876891 0.980260 0.000000 4.068962 4.943834 3.927270 3.655855 5.009776 4.210737 3.104304 3.237628 5.255136 2.200053 4.222409 4.202060 0.961918 1.533142 0.000000 5.160258 5.279384 4.690727 3.551111 2.675343 3.078922 4.212952 4.389738 3.070289 4.058429 4.284455 5.072695 4.284046 3.570068 5.023939 0.000000 5.217807 5.206482 4.683348 3.556915 3.073878 3.546065 4.714065 4.727842 3.622340 4.677747 4.145328 4.993230 5.019786 4.247229 5.672129 0.962220 0.000000 4.717931 4.776048 4.423719 3.754369 1.685710 2.170115 3.499790 3.760238 2.146062 3.509983 4.396405 5.229612 4.111339 3.564349 4.870813 0.989998 1.546313 0.000000 4.201798 4.742679 3.508779 1.741720 4.131648 3.834166 3.876148 3.789705 4.629070 3.303706 2.722279 3.120091 2.733899 1.758785 3.113101 2.644752 3.048223 3.027074 0.000000 4.433525 4.812764 3.809802 2.245509 3.447941 3.363585 3.830878 3.851657 3.932550 3.403589 3.156805 3.765809 3.170867 2.271938 3.747938 1.650715 2.119478 2.124769 0.995060 0.000000 5.061481 5.614256 4.302142 2.293271 4.951440 4.731606 4.803670 4.734688 5.385394 4.165930 3.237474 3.472361 3.288039 2.330754 3.615446 3.079644 3.434216 3.673251 0.962778 1.562010 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:2.1836,-1.3908,-.8929;2.0143,-1.6966,-1.7886;2.16,-.4087,-.9573;1.3419,1.5576,-.4555;-2.1698,-1.3172,-.914;-1.3828,-1.5808,-.3707;-.0634,-2.0077,.5627;.7379,-1.8041,.0337;-2.9296,-1.5894,-.3904;-.044,-1.3601,1.2962;2.0952,1.3177,-1.0381;2.8751,1.613,-.5586;.062,-.0539,2.5368;.0223,.6891,1.8986;.9911,-.1081,2.7799;-2.1839,1.3567,-.8276;-1.9802,1.6421,-1.7236;-2.1943,.3679,-.8741;-.0131,1.868,.5939;-.8382,1.7102,.0606;-.0584,2.7853,.8828; 1.1006766 0.9546636 0.8319178 -19.12813 -19.12328 -19.12278 -19.12167 -19.12030 -19.11957 -19.10958 -1.02993 -1.01920 -1.01645 -1.01428 -1.00305 -0.99869 -0.98958 -0.54098 -0.53283 -0.53078 -0.52993 -0.52974 -0.52845 -0.52204 -0.43761 -0.42622 -0.42051 -0.40114 -0.38924 -0.38803 -0.37219 -0.33031 -0.32458 -0.32286 -0.32158 -0.32048 -0.31907 -0.31287 0.00624 0.04608 0.05094 0.05512 0.08257 0.08915 0.10934 0.11275 0.11571 0.13533 0.13852 0.14499 0.14792 0.15633 0.16017 0.17191 0.18002 0.18572 0.18822 0.20584 0.21532 0.21725 0.22220 0.22703 0.24130 0.24578 0.24862 0.26050 0.26812 0.28012 0.28313 0.29562 0.29646 0.30325 0.31879 0.36004 0.37085 0.37728 0.38647 0.42208 0.45458 0.46651 0.49265 0.50399 0.51326 0.52480 0.54439 0.56202 0.56491 0.58998 0.61937 0.62641 0.63832 0.64212 0.66747 0.67325 0.92534 0.93781 0.95379 0.96611 0.97653 0.99192 0.99860 1.01020 1.01061 1.02368 1.03691 1.05109 1.06654 1.07048 1.08802 1.10137 1.10747 1.11549 1.12749 1.13366 1.15271 1.19294 1.22374 1.23711 1.25742 1.28964 1.30009 1.30975 1.31250 1.33141 1.34134 1.34338 1.37545 1.38414 1.40179 1.41178 1.43027 1.43928 1.44296 1.46466 1.49615 1.54621 1.57717 1.60648 1.60891 1.61605 1.64061 1.66026 1.68305 1.69009 1.71794 1.75216 1.76573 1.77738 1.83181 1.84943 2.01196 2.02476 2.03092 2.03493 2.04319 2.06120 2.28624 2.29654 2.32008 2.32901 2.37301 2.41123 2.41848 2.45352 2.59529 2.60642 2.62185 2.63867 2.64677 2.66267 2.71559 2.72716 2.74549 2.77926 2.79291 2.80671 2.83803 2.84325 3.07729 3.07795 3.08063 3.09113 3.10289 3.10830 3.12161 3.12601 3.12916 3.14105 3.16011 3.16888 3.17110 3.19138 3.29364 3.30086 3.30833 3.32964 3.33892 3.34653 3.36912 3.63563 3.68249 3.69684 3.71461 3.74042 3.76237 3.77517 3.89982 3.91076 3.91554 3.92381 3.93136 3.94406 3.95822 4.99257 4.99784 5.00490 5.01671 5.03334 5.03922 5.06540 5.38290 5.39853 5.40322 5.40888 5.41879 5.45415 5.49218 5.66283 5.66915 5.67480 5.68158 5.68486 5.69315 5.76783 49.88095 49.88766 49.89124 49.91703 49.92376 49.95497 49.97170 1-A. 1.8740 5.5905 -0.4928 5.9167 -45.6219 -46.6950 -49.2048 6.4389 4.9647 4.8762 1.5519 0.4789 -2.0309 6.4389 4.9647 4.8762 3.5234 56.2550 -22.0196 1.1665 2.4432 13.1102 16.7696 3.6027 1.0925 17.8996 -766.1531 -620.9773 -510.4375 145.8313 0.5066 14.9016 52.0527 49.9240 7.3131 -242.6207 -204.2209 -175.7843 -3.5785 -2.4471 -50.8841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0362,2.3811,-1.0479;-1.5049,2.886,-.3722;-.1028,2.3355,-.7366;1.7717,1.2039,-.1388;-1.9768,-.8262,1.6537;-1.9777,-.6484,.6802;-1.9058,-.2629,-1.0092;-1.6174,.6755,-1.0355;-2.4695,-1.6486,1.7642;-1.1377,-.7699,-1.3498;1.5816,2.1648,-.2261;2.1741,2.4786,-.9203;.3417,-1.6849,-1.8507;.9816,-1.3079,-1.2067;.6327,-1.3638,-2.7128;.6401,-1.1004,2.3863;.8094,-.4044,3.0332;-.3142,-1.008,2.1504;1.9516,-.5524,.0793;1.5181,-.7676,.9437;2.8612,-.8684,.1508; 0.000000 0.964962 0.000000 0.984936 1.549720 0.000000 3.177505 3.690579 2.269772 0.000000 4.297710 4.255325 4.384267 4.624515 0.000000 3.612544 3.717947 3.798134 4.261408 0.989625 0.000000 2.783576 3.237581 3.174355 4.053806 2.722833 1.734372 0.000000 1.801889 2.310548 2.266834 3.545301 3.101016 2.196863 0.982102 0.000000 5.118630 5.104621 5.265712 5.453978 0.964983 1.554765 3.151177 3.737089 0.000000 3.167073 3.802148 3.330245 3.718486 3.119065 2.200295 0.981381 1.555093 3.498974 0.000000 2.752276 3.173059 1.768384 0.983387 5.014220 4.626429 4.320766 3.620289 5.908849 4.155697 0.000000 3.214240 3.741827 2.288777 1.548395 5.897237 5.438425 4.916168 4.199887 6.767772 4.658833 0.965111 0.000000 4.367517 5.146730 4.195520 3.649780 4.288777 3.585936 2.789487 3.173968 4.579438 1.810100 4.358545 4.643038 0.000000 4.207696 4.946441 3.830250 2.841409 4.143211 3.571040 3.076992 3.273781 4.566426 2.191123 3.657968 3.980068 0.983051 0.000000 4.425030 5.301705 4.258041 3.809994 5.115238 4.340337 3.249322 3.469152 5.454247 2.311857 4.419834 4.511348 0.965001 1.547061 0.000000 5.169508 5.301106 4.702047 3.600827 2.731341 3.157150 4.325789 4.467472 3.218255 4.150630 4.286255 5.108370 4.287443 3.615078 5.105903 0.000000 5.274516 5.270684 4.748747 3.684313 3.137530 3.655667 4.871740 4.858986 3.729554 4.809935 4.221379 5.079808 5.070571 4.338492 5.828274 0.965192 0.000000 4.715526 4.790065 4.422483 3.805808 1.744694 2.248949 3.615488 3.831758 2.281362 3.603650 4.394156 5.270431 4.110624 3.611001 4.967376 0.987404 1.551200 0.000000 4.336237 4.896360 3.636830 1.778929 4.241056 3.976119 4.018518 3.935521 4.856615 3.410772 2.759230 3.199335 2.756689 1.779168 3.192810 2.709654 3.170492 3.103424 0.000000 4.517197 4.921322 3.883308 2.263385 3.566844 3.507715 3.973890 3.978815 4.165387 3.509005 3.157748 3.800346 3.167598 2.281154 3.809120 1.721241 2.236162 2.207183 0.990618 0.000000 5.213910 5.781990 4.453913 2.359020 5.066240 4.872652 4.943286 4.883438 5.623850 4.272230 3.313485 3.580703 3.319693 2.359797 3.662219 3.159764 3.568367 3.755165 0.965490 1.562859 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:2.1995,-1.4477,-.8641;2.0558,-1.7956,-1.7526;2.1782,-.468,-.9627;1.3707,1.5933,-.4618;-2.098,-1.4332,-.9027;-1.3598,-1.6738,-.2891;-.0047,-2.0278,.7339;.7809,-1.8443,.1738;-2.8939,-1.8063,-.5045;-.0045,-1.3129,1.4063;2.1053,1.297,-1.0445;2.9035,1.682,-.6622;-.0542,.0933,2.545;-.0292,.8244,1.8883;.7872,.1471,3.0144;-2.1804,1.2958,-.9785;-2.0216,1.5411,-1.8984;-2.1756,.3085,-.9694;-.0455,1.9859,.5407;-.84,1.7844,-.0156;-.1263,2.9136,.7955; 1.0448417 0.9443790 0.8155336 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= 3.10D-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 7.37279367e-01 2.19945318e+00 -1.93875670e-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 -0.000995974 -0.000931581 -0.002471612 -0.002410200 0.002336907 0.002002824 0.001937408 0.000176410 0.000668005 0.000535304 -0.003044577 0.000466262 -0.000083217 0.001562308 0.001751962 -0.000358886 0.000199713 -0.001204280 -0.002847574 -0.000416571 -0.000329359 0.000407736 0.001854484 -0.000640134 -0.002000626 -0.002852579 0.000808166 0.001441278 -0.001509709 -0.001020267 -0.001245853 0.002031713 0.001493406 0.002337916 0.001708136 -0.002314453 -0.002278498 -0.002382283 0.000013299 0.002196755 0.001163819 0.002555731 0.000646607 0.000927478 -0.003713772 0.000819859 -0.001823885 0.000459489 0.000978531 0.001991813 0.002728435 -0.001172824 -0.000014585 -0.000007204 -0.000725152 0.000301409 -0.000931187 0.000128583 -0.000456605 -0.000167603 0.002688825 -0.000821813 -0.000147707 0.003713772 0.001608042 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359454211105 -535.359456079385 -0.000001868280 -535.359456083078 -0.000000003693 -535.359456100723 -0.000000017644 -535.359456101451 -0.000000000728 -535.359456101475 -0.000000000024 -535.359456101484 -0.000000000008 -535.359456101 7 5.335140507215e+02 -2.018050305099e+03 5.733316337955e+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) PT8587S Mon Apr 24 18:53:44 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 -0.742586 0.309764 0.427407 0.434276 -0.776546 0.446005 -0.810273 0.417236 0.317564 0.394349 -0.748614 0.316049 -0.724301 0.411294 0.309001 -0.757300 0.313342 0.446739 -0.781721 0.462721 0.335592 -0.00000 -19.13089 -19.12413 -19.12381 -19.12250 -19.12139 -19.12106 -19.11000 -1.02747 -1.01650 -1.01479 -1.01216 -1.00263 -0.99965 -0.98955 -0.54227 -0.53266 -0.53085 -0.53008 -0.52948 -0.52820 -0.52109 -0.43433 -0.42486 -0.41879 -0.39689 -0.38949 -0.38594 -0.37052 -0.33195 -0.32498 -0.32337 -0.32248 -0.32142 -0.31942 -0.31288 0.00557 0.04546 0.04865 0.05382 0.08088 0.08813 0.10829 0.11231 0.11494 0.13313 0.13397 0.14536 0.14836 0.15407 0.15929 0.16934 0.17756 0.17908 0.18661 0.20123 0.21159 0.21606 0.22422 0.22841 0.23638 0.24875 0.25175 0.26042 0.26617 0.27473 0.28242 0.28750 0.28897 0.29144 0.30753 0.33892 0.35552 0.36388 0.38691 0.40301 0.45172 0.45953 0.49428 0.50312 0.50987 0.52242 0.54430 0.56112 0.57272 0.59404 0.60478 0.61303 0.62622 0.63676 0.65198 0.65943 0.93457 0.95083 0.97024 0.97191 0.97303 0.99224 0.99869 1.00755 1.01364 1.03148 1.03326 1.04847 1.05985 1.06759 1.08676 1.09332 1.09952 1.10900 1.12087 1.12142 1.14055 1.20615 1.22149 1.24558 1.27166 1.28045 1.29860 1.30261 1.31051 1.32155 1.32552 1.33289 1.35261 1.37101 1.38512 1.38837 1.41369 1.41519 1.42464 1.46234 1.46597 1.52268 1.56714 1.58742 1.60273 1.62306 1.64455 1.65046 1.66960 1.69278 1.71850 1.74142 1.76252 1.77278 1.81500 1.84332 2.01313 2.02421 2.03109 2.03234 2.03860 2.05359 2.25809 2.27997 2.29785 2.30381 2.33988 2.37900 2.38322 2.42229 2.56222 2.57129 2.57623 2.59806 2.60196 2.62437 2.69437 2.70942 2.72448 2.74852 2.76743 2.78896 2.79890 2.81698 3.07369 3.07838 3.08018 3.09587 3.09849 3.10337 3.11392 3.12143 3.12584 3.13621 3.15362 3.16326 3.16592 3.18495 3.28903 3.29598 3.30526 3.32161 3.32735 3.33262 3.35642 3.65892 3.68396 3.70061 3.70895 3.73159 3.74053 3.75214 3.89283 3.90331 3.90695 3.90896 3.91676 3.92993 3.93990 4.98643 4.99540 5.00025 5.01223 5.01496 5.03383 5.05965 5.36794 5.38453 5.39771 5.40019 5.41268 5.44332 5.47571 5.64757 5.65677 5.65841 5.66680 5.67534 5.68741 5.74692 49.87159 49.87893 49.88408 49.90541 49.91125 49.93890 49.95345 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 -0.733431 0.310497 0.419494 0.422594 -0.763083 0.426265 -0.805734 0.409568 0.322270 0.403203 -0.746851 0.321079 -0.740229 0.412402 0.317254 -0.740531 0.313002 0.430108 -0.751085 0.440067 0.333139 -0.00000 6.46997517e-01 2.31284643e+00 -2.69706902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6445 5.8787 -0.6855 6.1427 -44.8645 -44.2482 -45.8424 8.2988 5.5019 6.1511 0.1205 0.7368 -0.8574 8.2988 5.5019 6.1511 1.7370 59.4824 -10.9921 -0.8113 1.8987 4.1487 17.5433 6.6711 -2.7683 16.6965 -748.9006 -628.6137 -469.8965 162.6155 -0.6500 25.8491 60.6725 67.6078 10.0146 -225.6689 -202.0439 -188.0074 1.9059 -7.3268 -45.0088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3594561 1.154E-9 2.946E-5 4.3540669,-4.5454833,0.1914163,1.1903367,-7.4042667,0.0618109 C01 [X(H14O7)] 2.3532793 0.4405734 0.3295113 0.000009965 0.000015390 -0.000013702 -0.000001933 -0.000011640 -0.000015741 -0.000008017 -0.000002557 -0.000003291 -0.000060278 0.000013694 -0.000032709 -0.000057471 0.000009755 -0.000018606 0.000042513 -0.000022174 0.000006034 -0.000061700 0.000028275 -0.000048998 0.000028770 -0.000014931 0.000006210 0.000012664 0.000003826 0.000000757 0.000041063 -0.000032137 0.000041648 0.000050509 -0.000001324 0.000026517 -0.000022611 -0.000001378 -0.000000968 -0.000032697 0.000016365 0.000014640 -0.000002341 -0.000011463 -0.000045201 0.000042150 -0.000007388 0.000014875 0.000026385 -0.000035600 0.000007075 -0.000036528 0.000030351 0.000005912 -0.000004878 0.000018583 -0.000007886 0.000039660 -0.000015224 0.000107729 0.000007550 0.000013381 -0.000042899 -0.000012777 0.000006196 -0.000001397 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0362,2.3811,-1.0479;-1.5049,2.886,-.3722;-.1028,2.3355,-.7366;1.7717,1.2039,-.1388;-1.9768,-.8262,1.6537;-1.9777,-.6484,.6802;-1.9058,-.2629,-1.0092;-1.6174,.6755,-1.0355;-2.4695,-1.6486,1.7642;-1.1377,-.7699,-1.3498;1.5816,2.1648,-.2261;2.1741,2.4786,-.9203;.3417,-1.6849,-1.8507;.9816,-1.3079,-1.2067;.6327,-1.3638,-2.7128;.6401,-1.1004,2.3863;.8094,-.4044,3.0332;-.3142,-1.008,2.1504;1.9516,-.5524,.0793;1.5181,-.7676,.9437;2.8612,-.8684,.1508; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF113 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0362,2.3811,-1.0479;-1.5049,2.886,-.3722;-.1028,2.3355,-.7366;1.7717,1.2039,-.1388;-1.9768,-.8262,1.6537;-1.9777,-.6484,.6802;-1.9058,-.2629,-1.0092;-1.6174,.6755,-1.0355;-2.4695,-1.6486,1.7642;-1.1377,-.7699,-1.3498;1.5816,2.1648,-.2261;2.1741,2.4786,-.9203;.3417,-1.6849,-1.8507;.9816,-1.3079,-1.2067;.6327,-1.3638,-2.7128;.6401,-1.1004,2.3863;.8094,-.4044,3.0332;-.3142,-1.008,2.1504;1.9516,-.5524,.0793;1.5181,-.7676,.9437;2.8612,-.8684,.1508; Optimization 7H2O-solo/ CONF113 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/CONF113/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 1 1 1 3 4 4 5 5 5 6 7 7 10 11 13 13 14 16 16 16 19 19 2 3 8 11 11 19 6 9 18 7 8 10 13 12 14 15 19 17 18 20 20 21 0.965 0.9849 1.8019 1.7684 0.9834 1.7789 0.9896 0.965 1.7447 1.7344 0.9821 0.9814 1.8101 0.9651 0.9831 0.965 1.7792 0.9652 0.9874 1.7212 0.9906 0.9655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 6 6 8 3 3 4 10 10 14 17 17 18 4 4 4 14 14 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 8 8 9 18 18 8 10 10 4 12 12 14 15 15 18 20 20 14 20 21 20 21 21 105.2624 109.4975 105.0495 105.3859 107.4315 111.4156 104.5118 104.8098 104.747 107.7034 110.2223 105.2426 99.0236 108.9935 105.1479 105.1971 109.4456 105.949 105.9886 106.0933 115.3039 107.4476 115.3522 106.0554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 11 5 1 7 13 5 16 1 11 5 1 7 13 5 16 3 4 6 8 10 14 18 20 3 4 6 8 10 14 18 20 11 19 7 7 13 19 16 19 11 19 7 7 13 19 16 19 5 7 4 14 3 1 3 1 5 7 4 14 3 1 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.8801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.3184 176.7721 178.3411 177.9605 174.8639 177.7417 175.6857 176.848 183.2435 181.368 178.6861 175.7729 174.4073 181.7038 182.1728 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 2 2 3 3 2 2 8 8 9 9 18 18 6 6 9 9 6 6 8 8 3 3 3 12 12 12 10 10 10 15 15 15 17 17 17 18 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 7 7 7 7 11 11 11 11 7 7 7 7 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 6 10 6 10 4 12 4 12 8 10 8 10 17 20 17 20 14 15 14 15 14 20 21 14 20 21 4 20 21 4 20 21 4 14 21 4 14 21 -43.3343 -152.7255 68.9674 -40.4238 120.0577 -126.2451 4.4827 118.1799 165.3746 -85.1957 -75.3598 34.0699 119.3607 3.9299 -126.0238 118.5454 -55.1063 -164.3109 53.5034 -55.7012 35.9812 -77.1493 165.7948 -81.7396 165.1299 48.074 -53.8708 57.9926 176.0624 57.7641 169.6275 -72.3028 -39.7917 -151.3945 84.1899 72.4875 -39.1153 -163.5309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00001 0.00022 0.00064 0.00145 0.00194 0.00213 0.00238 0.00277 0.00366 0.00370 0.00439 0.00540 0.00618 0.00636 0.00729 0.00946 0.00979 0.01092 0.01143 0.01296 0.01325 0.01362 0.01389 0.01509 0.01533 0.01624 0.01696 0.01762 0.01800 0.01853 0.01880 0.01921 0.01945 0.02020 0.02038 0.02187 0.04455 0.05429 0.05690 0.06117 0.06596 0.06683 0.06753 0.41944 0.42798 0.43421 0.44381 0.44529 0.45213 0.45897 0.46573 0.52547 0.52607 0.52682 0.52697 0.52706 0.52710 Angle between NR and scaled steps= 2.14 degrees. Angle between quadratic step and forces= 83.62 degrees. 1 2 3 0.04754986 0.00132874 0.00000053 0.00091036 0.00018984 0.00018983 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.82351 1.86126 3.40508 3.34176 1.85833 3.36169 1.87012 1.82355 3.29699 3.27749 1.85590 1.85454 3.42059 1.82380 1.85770 1.82359 3.36214 1.82395 1.86592 3.25267 1.87200 1.82451 1.83718 1.91109 1.83346 1.83933 1.87503 1.94457 1.82407 1.82928 1.82818 1.87978 1.92374 1.83683 1.72829 1.90230 1.83518 1.83604 1.91019 1.84916 1.84985 1.85168 2.01243 1.87531 2.01328 1.85102 3.12205 3.05988 3.08525 3.11264 3.10600 3.05195 3.10218 3.06629 3.08658 3.19820 3.16547 3.11866 3.06782 3.04398 3.17133 3.17952 -0.75633 -2.66556 1.20371 -0.70553 2.09540 -2.20339 0.07824 2.06263 2.88633 -1.48695 -1.31528 0.59463 2.08324 0.06859 -2.19953 2.06901 -0.96179 -2.86777 0.93381 -0.97217 0.62799 -1.34651 2.89366 -1.42663 2.88206 0.83905 -0.94022 1.01216 3.07287 1.00817 2.96056 -1.26192 -0.69450 -2.64233 1.46939 1.26515 -0.68269 -2.85415 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00005 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00032 0.00036 0.00166 -0.00007 -0.00119 -0.00013 -0.00006 -0.00319 0.00118 -0.00004 0.00013 -0.00370 -0.00010 -0.00016 0.00002 0.00049 0.00013 0.00028 0.00020 -0.00010 -0.00009 0.00042 0.00158 -0.00182 0.00103 0.00560 0.00665 -0.01305 -0.00706 0.00080 0.00778 0.00636 0.00136 0.00724 0.00438 -0.00034 -0.00096 -0.00714 -0.00253 -0.02812 -0.00734 0.00850 0.01837 0.00822 0.00109 0.00193 0.00249 -0.00312 0.00469 0.00606 -0.00276 0.00374 -0.00349 -0.00115 0.01517 0.00960 -0.00537 0.00036 0.00625 -0.00457 -0.00890 0.04869 0.06057 0.04811 0.05999 -0.06442 -0.05588 -0.06576 -0.05722 0.02958 0.02286 0.04279 0.03607 -0.07654 -0.06686 -0.06782 -0.05814 0.00595 0.00112 -0.00936 -0.01419 0.05709 0.05128 0.05384 0.04183 0.03603 0.03858 -0.02334 -0.03535 -0.01510 -0.01628 -0.02829 -0.00805 0.05140 0.07908 0.05462 0.04429 0.07197 0.04751 -0.00009 -0.00031 0.00035 0.00166 -0.00007 -0.00118 -0.00008 -0.00006 -0.00317 0.00124 -0.00005 0.00015 -0.00369 -0.00010 -0.00021 0.00002 0.00044 0.00013 0.00029 0.00016 -0.00014 -0.00009 0.00041 0.00180 -0.00228 0.00110 0.00526 0.00677 -0.01315 -0.00702 0.00065 0.00734 0.00646 0.00145 0.00699 0.00454 -0.00037 -0.00096 -0.00698 -0.00313 -0.02799 -0.00722 0.00852 0.01801 0.00811 0.00109 0.00139 0.00200 -0.00351 0.00423 0.00597 -0.00296 0.00313 -0.00400 -0.00120 0.01533 0.00957 -0.00556 0.00031 0.00614 -0.00449 -0.00852 0.04858 0.06059 0.04787 0.05988 -0.06456 -0.05597 -0.06579 -0.05719 0.02967 0.02287 0.04288 0.03608 -0.07664 -0.06686 -0.06788 -0.05810 0.00596 0.00116 -0.00950 -0.01430 0.05708 0.05131 0.05383 0.04184 0.03607 0.03860 -0.02322 -0.03559 -0.01512 -0.01617 -0.02854 -0.00807 0.05120 0.07923 0.05462 0.04398 0.07202 0.04740 1.82343 1.86095 3.40543 3.34343 1.85826 3.36051 1.87004 1.82350 3.29383 3.27872 1.85586 1.85469 3.41690 1.82369 1.85749 1.82361 3.36258 1.82408 1.86622 3.25283 1.87185 1.82443 1.83758 1.91289 1.83118 1.84043 1.88029 1.95134 1.81092 1.82225 1.82883 1.88712 1.93020 1.83828 1.73528 1.90684 1.83480 1.83508 1.90321 1.84603 1.82186 1.84446 2.02095 1.89332 2.02139 1.85210 3.12344 3.06188 3.08175 3.11687 3.11197 3.04899 3.10531 3.06229 3.08538 3.21354 3.17503 3.11310 3.06813 3.05012 3.16683 3.17099 -0.70775 -2.60497 1.25158 -0.64564 2.03084 -2.25936 0.01245 2.00544 2.91600 -1.46408 -1.27239 0.63071 2.00659 0.00173 -2.26741 2.01091 -0.95582 -2.86660 0.92431 -0.98647 0.68507 -1.29520 2.94750 -1.38478 2.91813 0.87764 -0.96345 0.97657 3.05775 0.99200 2.93202 -1.26999 -0.64330 -2.56310 1.52401 1.30913 -0.61067 -2.80675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000013 0.222790 0.047633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.286963e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 375.8518013216 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) -0.0160263537 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964962 0.000000 0.984936 1.549720 0.000000 3.177505 3.690579 2.269772 0.000000 4.297710 4.255325 4.384267 4.624515 0.000000 3.612544 3.717947 3.798134 4.261408 0.989625 0.000000 2.783576 3.237581 3.174355 4.053806 2.722833 1.734372 0.000000 1.801889 2.310548 2.266834 3.545301 3.101016 2.196863 0.982102 0.000000 5.118630 5.104621 5.265712 5.453978 0.964983 1.554765 3.151177 3.737089 0.000000 3.167073 3.802148 3.330245 3.718486 3.119065 2.200295 0.981381 1.555093 3.498974 0.000000 2.752276 3.173059 1.768384 0.983387 5.014220 4.626429 4.320766 3.620289 5.908849 4.155697 0.000000 3.214240 3.741827 2.288777 1.548395 5.897237 5.438425 4.916168 4.199887 6.767772 4.658833 0.965111 0.000000 4.367517 5.146730 4.195520 3.649780 4.288777 3.585936 2.789487 3.173968 4.579438 1.810100 4.358545 4.643038 0.000000 4.207696 4.946441 3.830250 2.841409 4.143211 3.571040 3.076992 3.273781 4.566426 2.191123 3.657968 3.980068 0.983051 0.000000 4.425030 5.301705 4.258041 3.809994 5.115238 4.340337 3.249322 3.469152 5.454247 2.311857 4.419834 4.511348 0.965001 1.547061 0.000000 5.169508 5.301106 4.702047 3.600827 2.731341 3.157150 4.325789 4.467472 3.218255 4.150630 4.286255 5.108370 4.287443 3.615078 5.105903 0.000000 5.274516 5.270684 4.748747 3.684313 3.137530 3.655667 4.871740 4.858986 3.729554 4.809935 4.221379 5.079808 5.070571 4.338492 5.828274 0.965192 0.000000 4.715526 4.790065 4.422483 3.805808 1.744694 2.248949 3.615488 3.831758 2.281362 3.603650 4.394156 5.270431 4.110624 3.611001 4.967376 0.987404 1.551200 0.000000 4.336237 4.896360 3.636830 1.778929 4.241056 3.976119 4.018518 3.935521 4.856615 3.410772 2.759230 3.199335 2.756689 1.779168 3.192810 2.709654 3.170492 3.103424 0.000000 4.517197 4.921322 3.883308 2.263385 3.566844 3.507715 3.973890 3.978815 4.165387 3.509005 3.157748 3.800346 3.167598 2.281154 3.809120 1.721241 2.236162 2.207183 0.990618 0.000000 5.213910 5.781990 4.453913 2.359020 5.066240 4.872652 4.943286 4.883438 5.623850 4.272230 3.313485 3.580703 3.319693 2.359797 3.662219 3.159764 3.568367 3.755165 0.965490 1.562859 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:2.1995,-1.4477,-.8641;2.0558,-1.7956,-1.7526;2.1782,-.468,-.9627;1.3707,1.5933,-.4618;-2.098,-1.4332,-.9027;-1.3598,-1.6738,-.2891;-.0047,-2.0278,.7339;.7809,-1.8443,.1738;-2.8939,-1.8063,-.5045;-.0045,-1.3129,1.4063;2.1053,1.297,-1.0445;2.9035,1.682,-.6622;-.0542,.0933,2.545;-.0292,.8244,1.8883;.7872,.1471,3.0144;-2.1804,1.2958,-.9785;-2.0216,1.5411,-1.8984;-2.1756,.3085,-.9694;-.0455,1.9859,.5407;-.84,1.7844,-.0156;-.1263,2.9136,.7955; 1.0448417 0.9443790 0.8155336 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= 3.10D-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 -535.359456101486 -535.359456101 1 5.335140473139e+02 -2.018050304222e+03 5.733316363265e+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= 2.94D+01 1.19D+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= 1.09D+00 1.66D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.09D-02 1.04D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.05D-05 5.69D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.80D-08 2.43D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.49D-11 8.72D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.63D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.334 0.120 77.126 0.819 0.342 74.251 69.815 0.692 71.226 0.925 0.548 69.266 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1765.400S Mon Apr 24 18:57:25 2023 -19.13089 -19.12413 -19.12381 -19.12250 -19.12139 -19.12106 -19.11000 -1.02747 -1.01650 -1.01479 -1.01216 -1.00263 -0.99965 -0.98955 -0.54227 -0.53266 -0.53085 -0.53008 -0.52948 -0.52820 -0.52109 -0.43433 -0.42486 -0.41879 -0.39689 -0.38949 -0.38594 -0.37052 -0.33195 -0.32498 -0.32337 -0.32248 -0.32142 -0.31942 -0.31288 0.00557 0.04546 0.04865 0.05382 0.08088 0.08813 0.10829 0.11231 0.11494 0.13313 0.13397 0.14536 0.14836 0.15407 0.15929 0.16934 0.17756 0.17908 0.18661 0.20123 0.21159 0.21606 0.22422 0.22841 0.23638 0.24875 0.25175 0.26042 0.26617 0.27473 0.28242 0.28750 0.28897 0.29144 0.30753 0.33892 0.35552 0.36388 0.38691 0.40301 0.45172 0.45953 0.49428 0.50312 0.50987 0.52242 0.54430 0.56112 0.57272 0.59404 0.60478 0.61303 0.62622 0.63676 0.65198 0.65943 0.93457 0.95083 0.97024 0.97191 0.97303 0.99224 0.99869 1.00755 1.01364 1.03148 1.03326 1.04847 1.05985 1.06759 1.08676 1.09332 1.09952 1.10900 1.12087 1.12142 1.14055 1.20615 1.22149 1.24558 1.27166 1.28045 1.29860 1.30261 1.31051 1.32155 1.32552 1.33289 1.35261 1.37101 1.38512 1.38837 1.41369 1.41519 1.42464 1.46234 1.46597 1.52268 1.56714 1.58742 1.60273 1.62306 1.64455 1.65046 1.66960 1.69278 1.71850 1.74142 1.76252 1.77278 1.81500 1.84332 2.01313 2.02421 2.03109 2.03234 2.03860 2.05359 2.25809 2.27997 2.29785 2.30381 2.33988 2.37900 2.38322 2.42229 2.56222 2.57129 2.57623 2.59806 2.60196 2.62437 2.69437 2.70942 2.72448 2.74852 2.76743 2.78896 2.79890 2.81698 3.07369 3.07838 3.08018 3.09587 3.09849 3.10337 3.11392 3.12143 3.12584 3.13621 3.15362 3.16326 3.16592 3.18495 3.28903 3.29598 3.30526 3.32161 3.32735 3.33262 3.35642 3.65892 3.68396 3.70061 3.70895 3.73159 3.74053 3.75214 3.89283 3.90331 3.90695 3.90896 3.91676 3.92993 3.93990 4.98643 4.99540 5.00025 5.01223 5.01496 5.03383 5.05965 5.36794 5.38453 5.39771 5.40019 5.41268 5.44332 5.47571 5.64757 5.65677 5.65841 5.66680 5.67534 5.68741 5.74692 49.87159 49.87893 49.88408 49.90541 49.91125 49.93890 49.95345 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 -0.733431 0.310497 0.419494 0.422594 -0.763083 0.426265 -0.805734 0.409568 0.322270 0.403203 -0.746851 0.321079 -0.740229 0.412402 0.317254 -0.740531 0.313002 0.430108 -0.751085 0.440067 0.333139 -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 -0.003439 -0.014547 0.007038 -0.003179 -0.010573 0.002580 0.022121 0.00000 6.46997596e-01 2.31284639e+00 -2.69706838e-01 7.53338765e+01 1.19501804e-01 7.71256913e+01 8.18584024e-01 3.42215260e-01 7.42512077e+01 -19.7850 -5.1559 -0.0010 -0.0008 0.0010 8.1790 13.1579 24.4726 39.4800 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 -5.6425 23.3794 38.8028 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0362,2.3811,-1.0479;-1.5049,2.886,-.3722;-.1028,2.3355,-.7366;1.7717,1.2039,-.1388;-1.9768,-.8262,1.6537;-1.9777,-.6484,.6802;-1.9058,-.2629,-1.0092;-1.6174,.6755,-1.0355;-2.4695,-1.6486,1.7642;-1.1377,-.7699,-1.3498;1.5816,2.1648,-.2261;2.1741,2.4786,-.9203;.3417,-1.6849,-1.8507;.9816,-1.3079,-1.2067;.6327,-1.3638,-2.7128;.6401,-1.1004,2.3863;.8094,-.4044,3.0332;-.3142,-1.008,2.1504;1.9516,-.5524,.0793;1.5181,-.7676,.9437;2.8612,-.8684,.1508; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0362,2.3811,-1.0479;-1.5049,2.886,-.3722;-.1028,2.3355,-.7366;1.7717,1.2039,-.1388;-1.9768,-.8262,1.6537;-1.9777,-.6484,.6802;-1.9058,-.2629,-1.0092;-1.6174,.6755,-1.0355;-2.4695,-1.6486,1.7642;-1.1377,-.7699,-1.3498;1.5816,2.1648,-.2261;2.1741,2.4786,-.9203;.3417,-1.6849,-1.8507;.9816,-1.3079,-1.2067;.6327,-1.3638,-2.7128;.6401,-1.1004,2.3863;.8094,-.4044,3.0332;-.3142,-1.008,2.1504;1.9516,-.5524,.0793;1.5181,-.7676,.9437;2.8612,-.8684,.1508; 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/ CONF113 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 35 375.8518013216 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) -0.0160263537 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964962 0.000000 0.984936 1.549720 0.000000 3.177505 3.690579 2.269772 0.000000 4.297710 4.255325 4.384267 4.624515 0.000000 3.612544 3.717947 3.798134 4.261408 0.989625 0.000000 2.783576 3.237581 3.174355 4.053806 2.722833 1.734372 0.000000 1.801889 2.310548 2.266834 3.545301 3.101016 2.196863 0.982102 0.000000 5.118630 5.104621 5.265712 5.453978 0.964983 1.554765 3.151177 3.737089 0.000000 3.167073 3.802148 3.330245 3.718486 3.119065 2.200295 0.981381 1.555093 3.498974 0.000000 2.752276 3.173059 1.768384 0.983387 5.014220 4.626429 4.320766 3.620289 5.908849 4.155697 0.000000 3.214240 3.741827 2.288777 1.548395 5.897237 5.438425 4.916168 4.199887 6.767772 4.658833 0.965111 0.000000 4.367517 5.146730 4.195520 3.649780 4.288777 3.585936 2.789487 3.173968 4.579438 1.810100 4.358545 4.643038 0.000000 4.207696 4.946441 3.830250 2.841409 4.143211 3.571040 3.076992 3.273781 4.566426 2.191123 3.657968 3.980068 0.983051 0.000000 4.425030 5.301705 4.258041 3.809994 5.115238 4.340337 3.249322 3.469152 5.454247 2.311857 4.419834 4.511348 0.965001 1.547061 0.000000 5.169508 5.301106 4.702047 3.600827 2.731341 3.157150 4.325789 4.467472 3.218255 4.150630 4.286255 5.108370 4.287443 3.615078 5.105903 0.000000 5.274516 5.270684 4.748747 3.684313 3.137530 3.655667 4.871740 4.858986 3.729554 4.809935 4.221379 5.079808 5.070571 4.338492 5.828274 0.965192 0.000000 4.715526 4.790065 4.422483 3.805808 1.744694 2.248949 3.615488 3.831758 2.281362 3.603650 4.394156 5.270431 4.110624 3.611001 4.967376 0.987404 1.551200 0.000000 4.336237 4.896360 3.636830 1.778929 4.241056 3.976119 4.018518 3.935521 4.856615 3.410772 2.759230 3.199335 2.756689 1.779168 3.192810 2.709654 3.170492 3.103424 0.000000 4.517197 4.921322 3.883308 2.263385 3.566844 3.507715 3.973890 3.978815 4.165387 3.509005 3.157748 3.800346 3.167598 2.281154 3.809120 1.721241 2.236162 2.207183 0.990618 0.000000 5.213910 5.781990 4.453913 2.359020 5.066240 4.872652 4.943286 4.883438 5.623850 4.272230 3.313485 3.580703 3.319693 2.359797 3.662219 3.159764 3.568367 3.755165 0.965490 1.562859 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:2.1995,-1.4477,-.8641;2.0558,-1.7956,-1.7526;2.1782,-.468,-.9627;1.3707,1.5933,-.4618;-2.098,-1.4332,-.9027;-1.3598,-1.6738,-.2891;-.0047,-2.0278,.7339;.7809,-1.8443,.1738;-2.8939,-1.8063,-.5045;-.0045,-1.3129,1.4063;2.1053,1.297,-1.0445;2.9035,1.682,-.6622;-.0542,.0933,2.545;-.0292,.8244,1.8883;.7872,.1471,3.0144;-2.1804,1.2958,-.9785;-2.0216,1.5411,-1.8984;-2.1756,.3085,-.9694;-.0455,1.9859,.5407;-.84,1.7844,-.0156;-.1263,2.9136,.7955; 1.0448417 0.9443790 0.8155336 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= 3.10D-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 -535.359456101489 -535.359456101 1 5.335140523906e+02 -2.018050305703e+03 5.733316327304e+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. PT43.100S Mon Apr 24 18:57:31 2023 -19.13089 -19.12413 -19.12381 -19.12250 -19.12139 -19.12106 -19.11000 -1.02747 -1.01650 -1.01479 -1.01216 -1.00263 -0.99965 -0.98955 -0.54227 -0.53266 -0.53085 -0.53008 -0.52948 -0.52820 -0.52109 -0.43433 -0.42486 -0.41879 -0.39689 -0.38949 -0.38594 -0.37052 -0.33195 -0.32498 -0.32337 -0.32248 -0.32142 -0.31942 -0.31288 0.00557 0.04546 0.04865 0.05382 0.08088 0.08813 0.10829 0.11231 0.11494 0.13313 0.13397 0.14536 0.14836 0.15407 0.15929 0.16934 0.17756 0.17908 0.18661 0.20123 0.21159 0.21606 0.22422 0.22841 0.23638 0.24875 0.25175 0.26042 0.26617 0.27473 0.28242 0.28750 0.28897 0.29144 0.30753 0.33892 0.35552 0.36388 0.38691 0.40301 0.45172 0.45953 0.49428 0.50312 0.50987 0.52242 0.54430 0.56112 0.57272 0.59404 0.60478 0.61303 0.62622 0.63676 0.65198 0.65943 0.93457 0.95083 0.97024 0.97191 0.97303 0.99224 0.99869 1.00755 1.01364 1.03148 1.03326 1.04847 1.05985 1.06759 1.08676 1.09332 1.09952 1.10900 1.12087 1.12142 1.14055 1.20615 1.22149 1.24558 1.27166 1.28045 1.29860 1.30261 1.31051 1.32155 1.32552 1.33289 1.35261 1.37101 1.38512 1.38837 1.41369 1.41519 1.42464 1.46234 1.46597 1.52268 1.56714 1.58742 1.60273 1.62306 1.64455 1.65046 1.66960 1.69278 1.71850 1.74142 1.76252 1.77278 1.81500 1.84332 2.01313 2.02421 2.03109 2.03234 2.03860 2.05359 2.25809 2.27997 2.29785 2.30381 2.33988 2.37900 2.38322 2.42229 2.56222 2.57129 2.57623 2.59806 2.60196 2.62437 2.69437 2.70942 2.72448 2.74852 2.76743 2.78896 2.79890 2.81698 3.07369 3.07838 3.08018 3.09587 3.09849 3.10337 3.11392 3.12143 3.12584 3.13621 3.15362 3.16326 3.16592 3.18495 3.28903 3.29598 3.30526 3.32161 3.32735 3.33262 3.35642 3.65892 3.68396 3.70061 3.70895 3.73159 3.74053 3.75214 3.89283 3.90331 3.90695 3.90896 3.91676 3.92993 3.93990 4.98643 4.99540 5.00025 5.01223 5.01496 5.03383 5.05965 5.36794 5.38453 5.39771 5.40019 5.41268 5.44332 5.47571 5.64757 5.65677 5.65841 5.66680 5.67534 5.68741 5.74692 49.87159 49.87893 49.88408 49.90541 49.91125 49.93890 49.95345 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 -0.733431 0.310497 0.419494 0.422594 -0.763083 0.426265 -0.805734 0.409568 0.322270 0.403203 -0.746851 0.321079 -0.740229 0.412402 0.317254 -0.740531 0.313002 0.430108 -0.751085 0.440067 0.333139 -0.00000 1.6445 5.8787 -0.6855 6.1427 -44.8645 -44.2482 -45.8424 8.2988 5.5019 6.1511 0.1205 0.7368 -0.8574 8.2988 5.5019 6.1511 1.7370 59.4824 -10.9921 -0.8113 1.8987 4.1487 17.5433 6.6711 -2.7683 16.6965 -748.9006 -628.6137 -469.8965 162.6155 -0.6500 25.8491 60.6725 67.6078 10.0147 -225.6689 -202.0439 -188.0074 1.9059 -7.3268 -45.0088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF113 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3594561 RMSD=1.322e-09 Dipole=2.3532793,0.4405734,0.3295114 Quadrupole=4.3540669,-4.5454829,0.191416,1.1903371,-7.4042666,0.0618113 PG=C01 [X(H14O7)] 0 -1.0361614753 2.3810773273 -1.0478782446 0 -1.5049053808 2.8859979127 -0.3722400852 0 -0.1028285198 2.3354788609 -0.7365770795 0 1.7717324949 1.203883162 -0.1387684888 0 -1.9768361439 -0.826205389 1.6537468299 0 -1.9776547672 -0.6483973684 0.6802268472 0 -1.9057985501 -0.2628842468 -1.0092294555 0 -1.617361097 0.6755399273 -1.0354612216 0 -2.4694989773 -1.6485612637 1.7642265677 0 -1.1376670601 -0.7699389056 -1.3497842396 0 1.5816397262 2.1647638434 -0.2260811224 0 2.174067809 2.4785564049 -0.9203448392 0 0.3416535615 -1.6849261524 -1.850652565 0 0.9815749879 -1.3078561047 -1.2066749605 0 0.6326816892 -1.3637514383 -2.7128448483 0 0.6401231023 -1.1003884992 2.3862562264 0 0.8094255608 -0.4044189672 3.0332168143 0 -0.3142468468 -1.0079867677 2.1504448408 0 1.9516231183 -0.5524385239 0.0793223322 0 1.5181210345 -0.7676474448 0.9436632302 0 2.8611506816 -0.868386749 0.150787366 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0362,2.3811,-1.0479;-1.5049,2.886,-.3722;-.1028,2.3355,-.7366;1.7717,1.2039,-.1388;-1.9768,-.8262,1.6537;-1.9777,-.6484,.6802;-1.9058,-.2629,-1.0092;-1.6174,.6755,-1.0355;-2.4695,-1.6486,1.7642;-1.1377,-.7699,-1.3498;1.5816,2.1648,-.2261;2.1741,2.4786,-.9203;.3417,-1.6849,-1.8507;.9816,-1.3079,-1.2067;.6327,-1.3638,-2.7128;.6401,-1.1004,2.3863;.8094,-.4044,3.0332;-.3142,-1.008,2.1504;1.9516,-.5524,.0793;1.5181,-.7676,.9437;2.8612,-.8684,.1508; 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/ CONF113 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 35 375.8518013216 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) -0.0160263537 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964962 0.000000 0.984936 1.549720 0.000000 3.177505 3.690579 2.269772 0.000000 4.297710 4.255325 4.384267 4.624515 0.000000 3.612544 3.717947 3.798134 4.261408 0.989625 0.000000 2.783576 3.237581 3.174355 4.053806 2.722833 1.734372 0.000000 1.801889 2.310548 2.266834 3.545301 3.101016 2.196863 0.982102 0.000000 5.118630 5.104621 5.265712 5.453978 0.964983 1.554765 3.151177 3.737089 0.000000 3.167073 3.802148 3.330245 3.718486 3.119065 2.200295 0.981381 1.555093 3.498974 0.000000 2.752276 3.173059 1.768384 0.983387 5.014220 4.626429 4.320766 3.620289 5.908849 4.155697 0.000000 3.214240 3.741827 2.288777 1.548395 5.897237 5.438425 4.916168 4.199887 6.767772 4.658833 0.965111 0.000000 4.367517 5.146730 4.195520 3.649780 4.288777 3.585936 2.789487 3.173968 4.579438 1.810100 4.358545 4.643038 0.000000 4.207696 4.946441 3.830250 2.841409 4.143211 3.571040 3.076992 3.273781 4.566426 2.191123 3.657968 3.980068 0.983051 0.000000 4.425030 5.301705 4.258041 3.809994 5.115238 4.340337 3.249322 3.469152 5.454247 2.311857 4.419834 4.511348 0.965001 1.547061 0.000000 5.169508 5.301106 4.702047 3.600827 2.731341 3.157150 4.325789 4.467472 3.218255 4.150630 4.286255 5.108370 4.287443 3.615078 5.105903 0.000000 5.274516 5.270684 4.748747 3.684313 3.137530 3.655667 4.871740 4.858986 3.729554 4.809935 4.221379 5.079808 5.070571 4.338492 5.828274 0.965192 0.000000 4.715526 4.790065 4.422483 3.805808 1.744694 2.248949 3.615488 3.831758 2.281362 3.603650 4.394156 5.270431 4.110624 3.611001 4.967376 0.987404 1.551200 0.000000 4.336237 4.896360 3.636830 1.778929 4.241056 3.976119 4.018518 3.935521 4.856615 3.410772 2.759230 3.199335 2.756689 1.779168 3.192810 2.709654 3.170492 3.103424 0.000000 4.517197 4.921322 3.883308 2.263385 3.566844 3.507715 3.973890 3.978815 4.165387 3.509005 3.157748 3.800346 3.167598 2.281154 3.809120 1.721241 2.236162 2.207183 0.990618 0.000000 5.213910 5.781990 4.453913 2.359020 5.066240 4.872652 4.943286 4.883438 5.623850 4.272230 3.313485 3.580703 3.319693 2.359797 3.662219 3.159764 3.568367 3.755165 0.965490 1.562859 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:2.1995,-1.4477,-.8641;2.0558,-1.7956,-1.7526;2.1782,-.468,-.9627;1.3707,1.5933,-.4618;-2.098,-1.4332,-.9027;-1.3598,-1.6738,-.2891;-.0047,-2.0278,.7339;.7809,-1.8443,.1738;-2.8939,-1.8063,-.5045;-.0045,-1.3129,1.4063;2.1053,1.297,-1.0445;2.9035,1.682,-.6622;-.0542,.0933,2.545;-.0292,.8244,1.8883;.7872,.1471,3.0144;-2.1804,1.2958,-.9785;-2.0216,1.5411,-1.8984;-2.1756,.3085,-.9694;-.0455,1.9859,.5407;-.84,1.7844,-.0156;-.1263,2.9136,.7955; 1.0448417 0.9443790 0.8155336 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= 3.10D-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 -535.359456101489 -535.359456101 1 5.335140523906e+02 -2.018050305703e+03 5.733316327304e+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 7.7908 159.14 0.0304 0.000 35 36 0.68929 35 38 0.10133 -535.073149715 2 Singlet-A 7.8975 156.99 0.0083 0.000 32 36 0.13421 33 36 -0.17887 34 36 0.63980 3 Singlet-A 7.9793 155.38 0.0284 0.000 31 36 0.11603 32 36 -0.24867 33 36 0.57329 34 36 0.22752 4 Singlet-A 8.0218 154.56 0.0321 0.000 31 36 -0.30973 32 36 0.51985 33 36 0.29627 33 38 0.10927 5 Singlet-A 8.0435 154.14 0.1004 0.000 30 36 0.34345 31 36 0.50621 31 37 -0.12823 32 36 0.27331 6 Singlet-A 8.0740 153.56 0.1693 0.000 30 36 0.57235 31 36 -0.30407 32 36 -0.17387 32 37 0.13903 7 Singlet-A 8.2278 150.69 0.1541 0.000 29 36 0.68108 29 38 -0.11198 8 Singlet-A 8.9340 138.78 0.0163 0.000 32 36 -0.13131 32 38 0.16307 33 37 0.12532 33 38 0.16290 35 37 0.56540 35 38 0.16257 35 40 0.10975 9 Singlet-A 8.9516 138.50 0.0209 0.000 31 37 0.11016 32 37 0.23209 32 40 0.10472 33 37 0.10958 33 38 0.15665 34 37 -0.11730 35 36 -0.10703 35 37 -0.18283 35 38 0.52323 10 Singlet-A 9.0486 137.02 0.0336 0.000 31 37 0.29922 31 38 -0.16724 32 37 0.33541 32 38 -0.12980 33 37 -0.10932 34 36 -0.10304 34 37 -0.11323 34 39 0.20092 35 37 0.20785 35 38 -0.25315 11 Singlet-A 9.0573 136.89 0.0345 0.000 31 39 0.20122 34 36 -0.12593 34 37 0.32288 34 38 -0.22861 34 39 0.43016 35 37 -0.12132 35 39 0.10592 12 Singlet-A 9.0935 136.34 0.0058 0.000 28 36 -0.15550 30 36 0.14511 30 39 0.17136 31 37 0.22900 32 37 -0.28471 33 37 0.35616 33 38 0.14454 34 37 -0.20784 35 38 -0.16449 13 Singlet-A 9.1144 136.03 0.0205 0.000 30 36 -0.10511 31 37 -0.23923 32 37 0.24485 32 38 0.18037 33 37 0.14221 33 38 0.31458 33 40 0.10886 34 37 0.15586 35 37 -0.20641 35 38 -0.26079 35 39 -0.11550 14 Singlet-A 9.1389 135.67 0.0433 0.000 28 36 -0.15683 30 37 0.53134 30 40 -0.12202 32 39 -0.15153 33 39 0.10635 34 39 -0.13964 35 39 -0.14606 15 Singlet-A 9.1677 135.24 0.0070 0.000 28 36 0.10094 30 37 0.14814 33 38 0.15643 35 39 0.62931 16 Singlet-A 9.2240 134.42 0.0253 0.000 28 36 -0.21185 29 38 -0.14092 31 38 -0.27242 32 38 0.25937 33 37 0.10409 33 38 -0.28746 34 38 0.35137 35 39 0.11393 17 Singlet-A 9.2700 133.75 0.0230 0.000 28 36 0.23038 30 37 0.16398 31 38 0.10217 31 39 0.15898 32 38 0.23646 33 37 -0.18458 33 38 0.12380 34 37 -0.26655 34 38 0.25735 34 39 0.28854 18 Singlet-A 9.2998 133.32 0.0035 0.000 28 36 0.14501 29 37 -0.11669 31 37 0.31311 33 37 -0.13814 33 38 0.22184 34 37 0.42667 34 38 0.22097 19 Singlet-A 9.3239 132.97 0.0246 0.000 31 37 0.14000 31 38 -0.21192 32 38 0.36642 33 37 -0.31750 34 38 -0.35608 34 39 -0.14727 20 Singlet-A 9.3379 132.78 0.0144 0.000 28 36 0.32288 31 37 0.22188 31 38 0.19355 31 39 0.11782 32 37 0.23661 32 38 0.15518 33 37 0.27426 33 38 -0.26192 34 38 -0.10442 PT1647.600S Mon Apr 24 19:00:59 2023 -19.13089 -19.12413 -19.12381 -19.12250 -19.12139 -19.12106 -19.11000 -1.02747 -1.01650 -1.01479 -1.01216 -1.00263 -0.99965 -0.98955 -0.54227 -0.53266 -0.53085 -0.53008 -0.52948 -0.52820 -0.52109 -0.43433 -0.42486 -0.41879 -0.39689 -0.38949 -0.38594 -0.37052 -0.33195 -0.32498 -0.32337 -0.32248 -0.32142 -0.31942 -0.31288 0.00557 0.04546 0.04865 0.05382 0.08088 0.08813 0.10829 0.11231 0.11494 0.13313 0.13397 0.14536 0.14836 0.15407 0.15929 0.16934 0.17756 0.17908 0.18661 0.20123 0.21159 0.21606 0.22422 0.22841 0.23638 0.24875 0.25175 0.26042 0.26617 0.27473 0.28242 0.28750 0.28897 0.29144 0.30753 0.33892 0.35552 0.36388 0.38691 0.40301 0.45172 0.45953 0.49428 0.50312 0.50987 0.52242 0.54430 0.56112 0.57272 0.59404 0.60478 0.61303 0.62622 0.63676 0.65198 0.65943 0.93457 0.95083 0.97024 0.97191 0.97303 0.99224 0.99869 1.00755 1.01364 1.03148 1.03326 1.04847 1.05985 1.06759 1.08676 1.09332 1.09952 1.10900 1.12087 1.12142 1.14055 1.20615 1.22149 1.24558 1.27166 1.28045 1.29860 1.30261 1.31051 1.32155 1.32552 1.33289 1.35261 1.37101 1.38512 1.38837 1.41369 1.41519 1.42464 1.46234 1.46597 1.52268 1.56714 1.58742 1.60273 1.62306 1.64455 1.65046 1.66960 1.69278 1.71850 1.74142 1.76252 1.77278 1.81500 1.84332 2.01313 2.02421 2.03109 2.03234 2.03860 2.05359 2.25809 2.27997 2.29785 2.30381 2.33988 2.37900 2.38322 2.42229 2.56222 2.57129 2.57623 2.59806 2.60196 2.62437 2.69437 2.70942 2.72448 2.74852 2.76743 2.78896 2.79890 2.81698 3.07369 3.07838 3.08018 3.09587 3.09849 3.10337 3.11392 3.12143 3.12584 3.13621 3.15362 3.16326 3.16592 3.18495 3.28903 3.29598 3.30526 3.32161 3.32735 3.33262 3.35642 3.65892 3.68396 3.70061 3.70895 3.73159 3.74053 3.75214 3.89283 3.90331 3.90695 3.90896 3.91676 3.92993 3.93990 4.98643 4.99540 5.00025 5.01223 5.01496 5.03383 5.05965 5.36794 5.38453 5.39771 5.40019 5.41268 5.44332 5.47571 5.64757 5.65677 5.65841 5.66680 5.67534 5.68741 5.74692 49.87159 49.87893 49.88408 49.90541 49.91125 49.93890 49.95345 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 -0.733431 0.310497 0.419494 0.422594 -0.763083 0.426265 -0.805734 0.409568 0.322270 0.403203 -0.746851 0.321079 -0.740229 0.412402 0.317254 -0.740531 0.313002 0.430108 -0.751085 0.440067 0.333139 0.00000 1.6445 5.8787 -0.6855 6.1427 -44.8645 -44.2482 -45.8424 8.2988 5.5019 6.1511 0.1205 0.7368 -0.8574 8.2988 5.5019 6.1511 1.7370 59.4824 -10.9921 -0.8113 1.8987 4.1487 17.5433 6.6711 -2.7683 16.6965 -748.9006 -628.6137 -469.8965 162.6155 -0.6500 25.8491 60.6725 67.6078 10.0147 -225.6689 -202.0439 -188.0074 1.9059 -7.3268 -45.0088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF113 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3594561 RMSD=1.322e-09 PG=C01 [X(H14O7)] 0 -1.0361614753 2.3810773273 -1.0478782446 0 -1.5049053808 2.8859979127 -0.3722400852 0 -0.1028285198 2.3354788609 -0.7365770795 0 1.7717324949 1.203883162 -0.1387684888 0 -1.9768361439 -0.826205389 1.6537468299 0 -1.9776547672 -0.6483973684 0.6802268472 0 -1.9057985501 -0.2628842468 -1.0092294555 0 -1.617361097 0.6755399273 -1.0354612216 0 -2.4694989773 -1.6485612637 1.7642265677 0 -1.1376670601 -0.7699389056 -1.3497842396 0 1.5816397262 2.1647638434 -0.2260811224 0 2.174067809 2.4785564049 -0.9203448392 0 0.3416535615 -1.6849261524 -1.850652565 0 0.9815749879 -1.3078561047 -1.2066749605 0 0.6326816892 -1.3637514383 -2.7128448483 0 0.6401231023 -1.1003884992 2.3862562264 0 0.8094255608 -0.4044189672 3.0332168143 0 -0.3142468468 -1.0079867677 2.1504448408 0 1.9516231183 -0.5524385239 0.0793223322 0 1.5181210345 -0.7676474448 0.9436632302 0 2.8611506816 -0.868386749 0.150787366 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0362,2.3811,-1.0479;-1.5049,2.886,-.3722;-.1028,2.3355,-.7366;1.7717,1.2039,-.1388;-1.9768,-.8262,1.6537;-1.9777,-.6484,.6802;-1.9058,-.2629,-1.0092;-1.6174,.6755,-1.0355;-2.4695,-1.6486,1.7642;-1.1377,-.7699,-1.3498;1.5816,2.1648,-.2261;2.1741,2.4786,-.9203;.3417,-1.6849,-1.8507;.9816,-1.3079,-1.2067;.6327,-1.3638,-2.7128;.6401,-1.1004,2.3863;.8094,-.4044,3.0332;-.3142,-1.008,2.1504;1.9516,-.5524,.0793;1.5181,-.7676,.9437;2.8612,-.8684,.1508; 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/ CONF113 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 35 375.8518013216 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) -0.0160263537 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964962 0.000000 0.984936 1.549720 0.000000 3.177505 3.690579 2.269772 0.000000 4.297710 4.255325 4.384267 4.624515 0.000000 3.612544 3.717947 3.798134 4.261408 0.989625 0.000000 2.783576 3.237581 3.174355 4.053806 2.722833 1.734372 0.000000 1.801889 2.310548 2.266834 3.545301 3.101016 2.196863 0.982102 0.000000 5.118630 5.104621 5.265712 5.453978 0.964983 1.554765 3.151177 3.737089 0.000000 3.167073 3.802148 3.330245 3.718486 3.119065 2.200295 0.981381 1.555093 3.498974 0.000000 2.752276 3.173059 1.768384 0.983387 5.014220 4.626429 4.320766 3.620289 5.908849 4.155697 0.000000 3.214240 3.741827 2.288777 1.548395 5.897237 5.438425 4.916168 4.199887 6.767772 4.658833 0.965111 0.000000 4.367517 5.146730 4.195520 3.649780 4.288777 3.585936 2.789487 3.173968 4.579438 1.810100 4.358545 4.643038 0.000000 4.207696 4.946441 3.830250 2.841409 4.143211 3.571040 3.076992 3.273781 4.566426 2.191123 3.657968 3.980068 0.983051 0.000000 4.425030 5.301705 4.258041 3.809994 5.115238 4.340337 3.249322 3.469152 5.454247 2.311857 4.419834 4.511348 0.965001 1.547061 0.000000 5.169508 5.301106 4.702047 3.600827 2.731341 3.157150 4.325789 4.467472 3.218255 4.150630 4.286255 5.108370 4.287443 3.615078 5.105903 0.000000 5.274516 5.270684 4.748747 3.684313 3.137530 3.655667 4.871740 4.858986 3.729554 4.809935 4.221379 5.079808 5.070571 4.338492 5.828274 0.965192 0.000000 4.715526 4.790065 4.422483 3.805808 1.744694 2.248949 3.615488 3.831758 2.281362 3.603650 4.394156 5.270431 4.110624 3.611001 4.967376 0.987404 1.551200 0.000000 4.336237 4.896360 3.636830 1.778929 4.241056 3.976119 4.018518 3.935521 4.856615 3.410772 2.759230 3.199335 2.756689 1.779168 3.192810 2.709654 3.170492 3.103424 0.000000 4.517197 4.921322 3.883308 2.263385 3.566844 3.507715 3.973890 3.978815 4.165387 3.509005 3.157748 3.800346 3.167598 2.281154 3.809120 1.721241 2.236162 2.207183 0.990618 0.000000 5.213910 5.781990 4.453913 2.359020 5.066240 4.872652 4.943286 4.883438 5.623850 4.272230 3.313485 3.580703 3.319693 2.359797 3.662219 3.159764 3.568367 3.755165 0.965490 1.562859 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:2.1995,-1.4477,-.8641;2.0558,-1.7956,-1.7526;2.1782,-.468,-.9627;1.3707,1.5933,-.4618;-2.098,-1.4332,-.9027;-1.3598,-1.6738,-.2891;-.0047,-2.0278,.7339;.7809,-1.8443,.1738;-2.8939,-1.8063,-.5045;-.0045,-1.3129,1.4063;2.1053,1.297,-1.0445;2.9035,1.682,-.6622;-.0542,.0933,2.545;-.0292,.8244,1.8883;.7872,.1471,3.0144;-2.1804,1.2958,-.9785;-2.0216,1.5411,-1.8984;-2.1756,.3085,-.9694;-.0455,1.9859,.5407;-.84,1.7844,-.0156;-.1263,2.9136,.7955; 1.0448417 0.9443790 0.8155336 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= 1.88D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.365026838451 -535.378296938026 -0.013270099575 -535.378355978194 -0.000059040168 -535.378367411568 -0.000011433374 -535.378373908690 -0.000006497122 -535.378373952031 -0.000000043341 -535.378373962279 -0.000000010248 -535.378373962525 -0.000000000246 -535.378373963 8 5.334695946260e+02 -2.018161751590e+03 5.734686185213e+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. PT477.200S Mon Apr 24 19:01:59 2023 -19.13057 -19.12397 -19.12358 -19.12236 -19.12117 -19.12084 -19.10981 -1.02659 -1.01551 -1.01381 -1.01113 -1.00157 -0.99862 -0.98848 -0.54125 -0.53158 -0.52974 -0.52900 -0.52843 -0.52709 -0.52006 -0.43435 -0.42498 -0.41894 -0.39717 -0.38964 -0.38623 -0.37086 -0.33218 -0.32527 -0.32364 -0.32278 -0.32163 -0.31963 -0.31316 0.00441 0.04398 0.04710 0.05244 0.07886 0.08632 0.10685 0.11119 0.11392 0.13164 0.13277 0.14425 0.14761 0.15288 0.15772 0.16809 0.17529 0.17708 0.18482 0.19760 0.20996 0.21222 0.22072 0.22522 0.23376 0.24468 0.24769 0.25709 0.26172 0.27035 0.27828 0.28169 0.28581 0.28887 0.30555 0.33021 0.34609 0.35195 0.37399 0.38656 0.43594 0.44524 0.47908 0.48395 0.48881 0.49779 0.51224 0.51985 0.53246 0.53664 0.54383 0.55838 0.56835 0.58663 0.59614 0.59994 0.60884 0.61941 0.62554 0.63478 0.64811 0.67502 0.68669 0.69862 0.71575 0.73275 0.75399 0.77704 0.78275 0.79924 0.81317 0.82324 0.83063 0.83828 0.83926 0.84138 0.84835 0.86977 0.87177 0.88378 0.88753 0.91216 0.91457 0.92491 0.93105 0.94735 0.95440 0.95474 0.97420 0.98480 0.99792 1.01592 1.02209 1.03741 1.04615 1.05147 1.05908 1.06243 1.06778 1.08123 1.08969 1.09677 1.10079 1.10722 1.12119 1.12501 1.13829 1.14583 1.15450 1.17398 1.18519 1.19997 1.21283 1.22110 1.22901 1.23851 1.27167 1.28302 1.30896 1.32010 1.33369 1.33688 1.35699 1.35767 1.38064 1.38982 1.44120 1.44926 1.48511 1.51266 1.52171 1.53008 1.54461 1.54997 1.55752 1.57335 1.58263 1.59397 1.60154 1.61379 1.63740 1.65026 1.67821 1.71851 1.74909 1.76671 1.81387 1.82670 1.86167 1.88268 1.89631 2.01093 2.05978 2.20307 2.20654 2.21582 2.22241 2.24485 2.24612 2.28041 2.30022 2.67466 2.69053 2.72129 2.73593 2.73917 2.75104 2.76510 2.78204 2.80422 2.82602 2.86991 2.88109 2.89007 2.95011 3.07717 3.09310 3.10481 3.12929 3.15018 3.16236 3.17557 3.18322 3.20364 3.21290 3.23132 3.26937 3.29156 3.29778 3.31861 3.32896 3.34037 3.35899 3.37729 3.38680 3.41078 3.42172 3.43829 3.44966 3.46289 3.46871 3.48738 3.49560 3.52422 3.53653 3.54320 3.57942 3.59217 3.59649 3.63109 3.77197 3.77598 3.79262 3.81705 3.82909 3.89548 3.95178 4.01119 4.01613 4.02267 4.02706 4.04900 4.05343 4.10311 4.12118 4.16755 4.20016 4.21257 4.24171 4.25033 4.26028 4.29240 4.29755 4.31472 4.33747 4.34926 4.36956 4.39655 4.62114 4.63070 4.63384 4.64829 4.65394 4.65983 4.75212 4.83792 4.84389 4.84815 4.85371 4.86312 4.87070 4.89968 5.03028 5.04228 5.05436 5.07094 5.08471 5.09562 5.11163 5.14101 5.14743 5.15179 5.15403 5.19491 5.21965 5.27307 5.27534 5.28337 5.28932 5.29235 5.30992 5.32823 5.34407 5.34935 5.36614 5.37670 5.38060 5.39262 5.41771 5.43213 5.44847 5.45418 5.45751 5.46781 5.47253 5.48241 5.56986 5.57645 5.57870 5.58214 5.58382 5.58953 5.60062 5.61853 5.64435 5.66625 5.68875 5.68904 5.70475 5.71125 5.74728 5.76527 5.78901 5.81315 5.87656 5.91165 5.92890 5.97070 6.92636 6.93292 6.94045 6.96596 6.98218 6.98574 6.99399 7.00102 7.00513 7.01439 7.05241 7.07180 7.09813 7.14023 14.37230 14.38264 14.38645 14.38772 14.39116 14.39488 14.39700 14.39845 14.39938 14.40716 14.41235 14.41406 14.42213 14.43585 14.43938 14.44695 14.45524 14.46248 14.47322 14.47582 14.48000 14.66032 14.66143 14.66554 14.67241 14.67600 14.68290 14.69735 15.04813 15.05930 15.06086 15.06623 15.06635 15.06994 15.07605 50.00154 50.00268 50.00845 50.01316 50.01814 50.05204 50.08035 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 -0.781965 0.292546 0.490033 0.500707 -0.830344 0.515982 -0.901398 0.461955 0.302945 0.453717 -0.809490 0.301437 -0.796541 0.491645 0.293748 -0.802550 0.295280 0.504337 -0.791585 0.512642 0.296895 -0.00000 1.5399 5.6792 -0.6618 5.9214 -44.4345 -43.7650 -45.3662 7.9375 5.2545 5.8998 0.0874 0.7569 -0.8443 7.9375 5.2545 5.8998 1.5677 57.4229 -10.5968 -0.9174 1.8316 4.1256 16.7887 6.1400 -2.6156 16.2236 -743.7101 -624.2195 -465.0426 157.8376 -0.6107 23.3763 59.2135 65.0547 8.4557 -223.2862 -201.1457 -186.9594 1.6721 -7.2414 -43.2765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF113 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.378374 RMSD=8.176e-09 Dipole=2.2692197,0.4110614,0.3301045 Quadrupole=4.202032,-4.3593766,0.1573446,1.1251819,-7.0761605,0.0590882 PG=C01 [X(H14O7)] 0 -1.0361614753 2.3810773273 -1.0478782446 0 -1.5049053808 2.8859979127 -0.3722400852 0 -0.1028285198 2.3354788609 -0.7365770795 0 1.7717324949 1.203883162 -0.1387684888 0 -1.9768361439 -0.826205389 1.6537468299 0 -1.9776547672 -0.6483973684 0.6802268472 0 -1.9057985501 -0.2628842468 -1.0092294555 0 -1.617361097 0.6755399273 -1.0354612216 0 -2.4694989773 -1.6485612637 1.7642265677 0 -1.1376670601 -0.7699389056 -1.3497842396 0 1.5816397262 2.1647638434 -0.2260811224 0 2.174067809 2.4785564049 -0.9203448392 0 0.3416535615 -1.6849261524 -1.850652565 0 0.9815749879 -1.3078561047 -1.2066749605 0 0.6326816892 -1.3637514383 -2.7128448483 0 0.6401231023 -1.1003884992 2.3862562264 0 0.8094255608 -0.4044189672 3.0332168143 0 -0.3142468468 -1.0079867677 2.1504448408 0 1.9516231183 -0.5524385239 0.0793223322 0 1.5181210345 -0.7676474448 0.9436632302 0 2.8611506816 -0.868386749 0.150787366