Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF35 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:-.7742,.9568,-1.7361;-.3849,1.3304,-.9228;-1.6698,.6907,-1.4504;2.5589,-.1097,.7576;-1.3328,-.548,1.4228;-.889,-1.2335,.9128;-3.1831,.1363,-.5332;-2.6221,-.1375,.2218;-.7724,.2433,1.2861;-3.5482,.9839,-.2616;2.7725,.8478,.8636;3.1411,1.1083,.0135;.4171,-1.4819,-1.6529;-.3147,-2.086,-1.4916;-.0034,-.5902,-1.692;1.9822,-1.7152,.5472;1.4094,-1.627,-.2503;1.3627,-1.813,1.2772;.2241,1.6448,.7678;1.1861,1.4212,.8289;.1128,2.4925,1.2087; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071410/Gau-24225.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071410/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF3 #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/ CONF35 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 2 3 4 4 5 5 5 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 19 7 11 16 6 8 9 8 10 19 12 20 14 15 17 17 18 20 21 0.976 0.9769 1.7289 1.8243 1.8545 0.9868 1.7189 0.9628 1.8091 0.9792 0.9797 0.962 1.7962 0.9625 1.6872 0.9625 0.9867 1.7242 0.9858 0.9624 0.9895 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 8 4 4 12 14 14 15 4 4 17 2 2 2 9 9 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 15 15 8 9 9 8 10 10 12 20 20 15 17 17 17 18 18 9 20 21 20 21 21 103.0788 98.2477 99.0619 97.9569 103.7511 97.5761 89.851 100.7161 104.2472 104.5171 97.1229 104.4746 104.4656 104.3859 110.7045 102.142 102.5911 104.4 87.0026 110.0478 122.5512 110.1979 119.4133 106.4595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 11 5 5 1 13 11 1 1 11 5 5 1 13 11 2 3 4 8 9 15 17 20 2 3 4 8 9 15 17 20 19 7 16 7 19 13 16 19 19 7 16 7 19 13 16 19 6 6 1 1 3 4 5 13 6 6 1 1 3 4 5 13 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.2611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.5298 173.6887 169.4733 171.8195 180.3264 180.4843 173.2703 180.3793 173.5248 183.434 179.393 183.1513 178.5284 179.8307 177.4939 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 15 15 2 2 3 3 3 3 3 15 15 15 6 6 9 9 6 6 6 8 8 8 12 12 20 20 4 4 4 12 12 12 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 7 13 13 13 13 19 19 19 19 19 19 7 7 7 7 19 19 19 19 19 19 16 16 16 16 19 19 19 19 19 19 16 16 16 16 8 10 8 10 14 17 14 17 9 20 21 9 20 21 3 10 3 10 2 20 21 2 20 21 17 18 17 18 2 9 21 2 9 21 4 18 4 18 -40.3697 63.2879 58.591 162.2486 112.6361 1.2578 7.9825 -103.3958 36.6762 145.4584 -84.3718 -62.7741 46.0081 176.1779 -65.3189 -164.532 39.1145 -60.0986 63.2155 -45.9671 -172.0057 -35.5683 -144.7509 89.2105 -53.5172 -160.6348 52.2608 -54.8567 -67.5683 24.5383 156.0427 38.7304 130.837 -97.6586 -144.2283 -37.5219 -32.2652 74.4412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 387.7920036862 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= 2.62D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 28 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00166 0.00205 0.00328 0.00375 0.00423 0.00535 0.00661 0.00944 0.01258 0.01420 0.01574 0.01620 0.01745 0.02209 0.03291 0.03686 0.04016 0.04237 0.04552 0.04627 0.04931 0.05344 0.05521 0.05589 0.05883 0.05951 0.06239 0.06356 0.06540 0.06925 0.07065 0.07528 0.07727 0.08070 0.08396 0.08684 0.08901 0.09539 0.10641 0.11643 0.14480 0.28353 0.47695 0.47902 0.48687 0.49194 0.49996 0.50571 0.51286 0.52003 0.54973 0.55051 0.55062 0.55151 0.55990 0.61782 -1.23317595e-07 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 1.84936 1.84916 3.38737 3.45990 3.53343 1.86420 3.32544 1.82639 3.43185 1.85435 1.85764 1.82382 3.43599 1.82384 3.29367 1.82464 1.86240 3.33687 1.86269 1.82451 1.86615 1.82323 1.80807 1.72251 1.66000 1.77475 1.81440 1.72830 1.55819 1.96467 1.83381 1.83789 1.72346 1.93109 1.82514 1.87310 1.93384 1.84549 1.86796 1.83292 1.46002 1.97762 2.14481 1.87434 2.11560 1.86046 2.94105 2.86024 3.08246 2.95776 3.03929 3.14404 3.18526 2.98574 3.15061 3.14525 3.22217 3.11962 3.19918 3.08951 3.16582 3.06334 -0.64418 1.16900 1.07331 2.88649 1.89284 -0.10325 0.07025 -1.92584 0.69285 2.51953 -1.42424 -0.97723 0.84946 -3.09432 -1.24875 3.09112 0.59114 -1.35217 1.21058 -0.74135 -2.91098 -0.59224 -2.54417 1.56938 -1.26456 3.08755 0.72114 -1.20993 -1.03998 0.48711 2.77737 0.85845 2.38555 -1.60738 -2.35892 -0.37727 -0.36668 1.61497 0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00008 0.00006 0.00002 -0.00029 0.00017 0.00014 -0.00086 0.00005 -0.00024 0.00007 0.00006 0.00004 -0.00028 0.00004 -0.00055 0.00004 0.00008 -0.00043 0.00011 0.00005 0.00010 0.00003 -0.00000 -0.00023 -0.00004 0.00008 -0.00007 0.00070 -0.00021 0.00033 0.00004 0.00006 -0.00004 0.00023 0.00006 -0.00051 0.00004 0.00043 0.00037 -0.00000 -0.00030 0.00057 0.00001 -0.00001 -0.00051 0.00016 0.00049 -0.00001 -0.00020 -0.00006 -0.00037 -0.00031 -0.00004 -0.00017 -0.00032 -0.00016 0.00013 -0.00022 -0.00056 0.00035 0.00010 -0.00013 0.00038 0.00033 0.00016 0.00011 -0.00025 0.00020 -0.00024 0.00021 0.00005 -0.00005 0.00079 0.00008 -0.00001 0.00082 -0.00039 -0.00066 -0.00031 -0.00058 0.00025 -0.00023 -0.00017 0.00004 -0.00043 -0.00038 -0.00007 -0.00035 0.00013 -0.00014 0.00032 0.00004 -0.00054 0.00039 0.00011 -0.00047 -0.00067 -0.00008 -0.00086 -0.00027 -0.00002 0.00000 -0.00032 0.00001 -0.00022 -0.00004 0.00018 -0.00002 0.00007 -0.00000 -0.00001 -0.00001 -0.00007 -0.00001 0.00020 -0.00001 -0.00001 0.00017 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 0.00011 -0.00000 0.00005 0.00008 0.00005 -0.00003 -0.00012 -0.00004 0.00000 -0.00003 -0.00007 -0.00001 0.00008 -0.00000 -0.00005 -0.00004 0.00000 0.00026 0.00002 -0.00007 -0.00002 -0.00023 0.00006 -0.00032 0.00001 -0.00012 0.00018 -0.00023 0.00001 0.00027 -0.00007 -0.00002 0.00005 0.00001 0.00008 -0.00030 -0.00001 -0.00000 0.00009 -0.00024 -0.00030 -0.00013 -0.00019 0.00009 0.00000 0.00008 0.00000 0.00017 0.00021 0.00035 0.00019 0.00023 0.00037 -0.00025 -0.00016 -0.00014 -0.00004 0.00015 0.00008 0.00012 0.00010 0.00002 0.00006 -0.00001 0.00004 -0.00012 -0.00008 -0.00034 -0.00007 -0.00030 -0.00038 -0.00011 -0.00034 0.00000 0.00001 0.00009 0.00010 0.00006 0.00006 -0.00030 -0.00028 -0.00005 0.00010 -0.00068 0.00004 -0.00017 0.00007 0.00005 0.00003 -0.00035 0.00003 -0.00035 0.00003 0.00008 -0.00026 0.00008 0.00004 0.00006 0.00001 -0.00001 -0.00011 -0.00004 0.00013 0.00001 0.00076 -0.00024 0.00022 0.00000 0.00006 -0.00007 0.00016 0.00005 -0.00043 0.00004 0.00038 0.00033 0.00000 -0.00005 0.00059 -0.00006 -0.00003 -0.00074 0.00022 0.00018 -0.00000 -0.00032 0.00012 -0.00060 -0.00030 0.00024 -0.00024 -0.00034 -0.00011 0.00015 -0.00014 -0.00087 0.00034 0.00010 -0.00004 0.00014 0.00003 0.00003 -0.00009 -0.00017 0.00020 -0.00015 0.00021 0.00022 0.00017 0.00114 0.00027 0.00022 0.00120 -0.00064 -0.00082 -0.00044 -0.00062 0.00040 -0.00015 -0.00005 0.00014 -0.00041 -0.00031 -0.00008 -0.00031 0.00001 -0.00022 -0.00002 -0.00003 -0.00084 0.00001 -0.00000 -0.00081 -0.00067 -0.00007 -0.00077 -0.00018 1.84942 1.84923 3.38707 3.45962 3.53339 1.86430 3.32476 1.82643 3.43168 1.85442 1.85769 1.82385 3.43564 1.82387 3.29332 1.82466 1.86248 3.33662 1.86277 1.82454 1.86622 1.82325 1.80805 1.72239 1.65996 1.77488 1.81441 1.72906 1.55794 1.96489 1.83381 1.83795 1.72338 1.93125 1.82519 1.87267 1.93388 1.84587 1.86829 1.83292 1.45997 1.97821 2.14474 1.87431 2.11486 1.86068 2.94122 2.86024 3.08214 2.95788 3.03869 3.14375 3.18549 2.98550 3.15027 3.14514 3.22232 3.11948 3.19831 3.08984 3.16592 3.06330 -0.64404 1.16903 1.07333 2.88640 1.89267 -0.10305 0.07010 -1.92563 0.69307 2.51970 -1.42310 -0.97695 0.84968 -3.09312 -1.24939 3.09030 0.59070 -1.35279 1.21098 -0.74150 -2.91104 -0.59210 -2.54457 1.56907 -1.26464 3.08724 0.72115 -1.21015 -1.04001 0.48708 2.77653 0.85846 2.38554 -1.60819 -2.35959 -0.37734 -0.36745 1.61480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.001487 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.057838e-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 2 3 4 4 5 5 5 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 19 7 11 16 6 8 9 8 10 19 12 20 14 15 17 17 18 20 21 0.9786 0.9785 1.7925 1.8309 1.8698 0.9865 1.7597 0.9665 1.8161 0.9813 0.983 0.9651 1.8182 0.9651 1.7429 0.9656 0.9855 1.7658 0.9857 0.9655 0.9875 0.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 8 4 4 12 14 14 15 4 4 17 2 2 2 9 9 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 15 15 8 9 9 8 10 10 12 20 20 15 17 17 17 18 18 9 20 21 20 21 21 103.5945 98.6925 95.1112 101.6856 103.9576 99.0244 89.2775 112.5676 105.0696 105.3033 98.7469 110.6436 104.5728 107.3205 110.8008 105.7389 107.0264 105.0185 83.6527 113.3093 122.8884 107.3919 121.2148 106.5968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 11 5 5 1 13 11 1 1 11 5 5 1 13 2 3 4 8 9 15 17 20 2 3 4 8 9 15 17 19 7 16 7 19 13 16 19 19 7 16 7 19 13 16 6 6 1 1 3 4 5 13 6 6 1 1 3 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.5096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.8798 176.6119 169.4672 174.1385 180.1403 182.5019 171.0701 180.5167 180.2094 184.6168 178.7412 183.2995 177.0156 181.388 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 15 15 2 2 3 3 3 3 3 15 15 15 6 6 9 9 6 6 6 8 8 8 12 12 20 20 4 4 4 12 12 12 14 14 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 7 7 7 7 13 13 13 13 19 19 19 19 19 19 7 7 7 7 19 19 19 19 19 19 16 16 16 16 19 19 19 19 19 19 16 16 16 8 10 8 10 14 17 14 17 9 20 21 9 20 21 3 10 3 10 2 20 21 2 20 21 17 18 17 18 2 9 21 2 9 21 4 18 4 -36.909 66.9786 61.496 165.3836 108.4517 -5.9159 4.025 -110.3426 39.6972 144.3586 -81.6031 -55.9909 48.6704 -177.2912 -71.5483 177.108 33.87 -77.4737 69.3609 -42.4762 -166.7871 -33.9329 -145.77 89.9191 -72.454 176.9034 41.3185 -69.3241 -59.5866 27.9093 159.1314 49.1857 136.6817 -92.0962 -135.1564 -21.616 -21.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187105362 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:-.7742,.9568,-1.7361;-.3849,1.3304,-.9228;-1.6697,.6907,-1.4504;2.5588,-.1097,.7576;-1.3328,-.548,1.4228;-.889,-1.2335,.9128;-3.1831,.1363,-.5332;-2.6221,-.1375,.2218;-.7725,.2433,1.2861;-3.5482,.9838,-.2616;2.7725,.8478,.8636;3.1411,1.1083,.0135;.4171,-1.4819,-1.6529;-.3147,-2.086,-1.4916;-.0034,-.5902,-1.692;1.9822,-1.7152,.5472;1.4094,-1.627,-.2503;1.3627,-1.813,1.2772;.2241,1.6448,.7678;1.1861,1.4212,.8289;.1128,2.4925,1.2087; 0.000000 0.975977 0.000000 0.976936 1.529201 0.000000 4.297096 3.682846 4.837057 0.000000 3.543270 3.151013 3.146941 3.972344 0.000000 3.439073 3.193353 3.145967 3.629720 0.962776 0.000000 2.814793 3.067214 1.854457 5.890387 2.778050 3.038106 0.000000 2.906121 2.910338 2.095078 5.208605 1.809113 2.163804 0.979688 0.000000 3.105307 2.492319 2.914479 3.391384 0.979187 1.527721 3.022017 2.167673 0.000000 3.141636 3.250221 2.242273 6.287361 3.176770 3.656145 0.961958 1.532652 3.263272 0.000000 4.398793 3.659700 5.011300 0.986784 4.372025 4.212034 6.158458 5.521241 3.620874 6.421542 0.000000 4.291148 3.654986 5.046009 1.541510 4.974482 4.747109 6.421817 5.899988 4.205228 6.696162 0.962477 0.000000 2.715399 3.014192 3.019315 3.504348 3.659771 2.889697 4.102918 3.815547 3.609594 4.872300 4.160329 4.111763 0.000000 3.087006 3.464167 3.090013 4.149928 3.448997 2.614911 3.753032 3.472243 3.653910 4.625225 4.866742 4.940837 0.962525 0.000000 1.728924 2.103765 2.115571 3.577239 3.386810 2.825399 3.461337 3.274845 3.186717 4.133863 4.037925 3.960068 0.986683 1.540931 0.000000 4.466596 4.127932 4.807866 1.718870 3.621916 2.934210 5.592458 4.877913 3.459751 6.206815 2.700730 3.098428 2.709997 3.093482 3.197202 0.000000 3.694759 3.523880 4.036455 2.153886 3.388660 2.605833 4.927491 4.323645 3.258675 5.603064 3.037016 3.248115 1.724186 2.173458 2.269205 0.985836 0.000000 4.617114 4.216061 4.785828 2.145232 2.981127 2.353458 5.267013 4.449624 2.964328 5.857249 3.039520 3.646066 3.096598 3.248718 3.489604 0.962426 1.539495 0.000000 2.782014 1.824302 3.068846 2.920519 2.767978 3.089535 3.946846 3.402324 1.796181 3.965771 2.671818 3.060336 3.958999 4.394850 3.331335 3.798625 3.625765 3.675948 0.000000 3.261534 2.354742 3.726249 2.057505 3.252022 3.370622 4.753562 4.159381 2.330809 4.877949 1.687214 2.141225 3.896018 4.465203 3.437402 3.248173 3.241321 3.269963 0.989501 0.000000 3.437602 2.478247 3.673566 3.599708 3.373453 3.869669 4.410089 3.920514 2.418380 4.223873 3.146098 3.537668 4.906855 5.332655 4.234444 4.651553 4.558473 4.483758 0.961908 1.563248 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:1.2408,-.0516,-1.7051;.7095,-.7574,-1.2903;2.017,.0163,-1.1157;-2.6643,-.2095,.081;.9087,-.2672,1.8159;.5341,.5926,1.5983;3.2179,.0141,.2973;2.474,-.0908,.9261;.4711,-.8776,1.1876;3.5868,-.8707,.2172;-2.8072,-1.093,-.3346;-2.9425,-.9015,-1.268;-.1576,2.0836,-.7784;.4576,2.5127,-.1752;.3412,1.3075,-1.1283;-2.2056,1.2808,.8044;-1.4575,1.5684,.2302;-1.7844,.9964,1.6217;-.2438,-1.8258,-.16;-1.21,-1.6289,-.2413;-.16,-2.7841,-.1597; 1.5261513 0.8532020 0.7765812 -19.12643 -19.12396 -19.12344 -19.12278 -19.12256 -19.12231 -19.11427 -1.02964 -1.02090 -1.01806 -1.01118 -1.00806 -0.99878 -0.99461 -0.54073 -0.53340 -0.53181 -0.53010 -0.52934 -0.52828 -0.52120 -0.43652 -0.42416 -0.41182 -0.40269 -0.39993 -0.38860 -0.37872 -0.32925 -0.32654 -0.32462 -0.32254 -0.32028 -0.31771 -0.31587 0.00246 0.04278 0.04829 0.06363 0.07799 0.09350 0.10825 0.11336 0.12460 0.13541 0.14182 0.14751 0.14896 0.16334 0.16784 0.17309 0.18582 0.18850 0.19312 0.19661 0.21126 0.21529 0.21803 0.22725 0.23493 0.23910 0.25053 0.25998 0.27018 0.27216 0.28246 0.28837 0.29259 0.29534 0.30480 0.36053 0.37989 0.39948 0.40933 0.44782 0.45563 0.48848 0.49287 0.51598 0.52941 0.54199 0.55072 0.56323 0.57415 0.58272 0.59777 0.63107 0.63697 0.64470 0.66422 0.68656 0.89990 0.93323 0.94497 0.96495 0.97471 0.98385 0.99263 1.00709 1.01566 1.02633 1.04048 1.05154 1.06259 1.07532 1.07659 1.09040 1.09967 1.10216 1.10953 1.11927 1.12883 1.19419 1.23693 1.23998 1.25978 1.26770 1.28817 1.31404 1.32620 1.33674 1.35315 1.35958 1.37364 1.37646 1.41196 1.42608 1.44515 1.46971 1.47683 1.49553 1.49993 1.57159 1.58804 1.59215 1.61724 1.63803 1.66273 1.66712 1.68620 1.69709 1.73084 1.74369 1.74872 1.80373 1.81407 1.84493 2.01461 2.02793 2.04484 2.05027 2.07057 2.10139 2.22259 2.30235 2.31027 2.34561 2.37010 2.38821 2.42995 2.47286 2.57144 2.59807 2.61161 2.63687 2.64632 2.66819 2.70844 2.72823 2.73480 2.75406 2.77776 2.80678 2.81938 2.87668 3.06748 3.07898 3.09662 3.09986 3.10933 3.11347 3.12596 3.14000 3.14219 3.14755 3.15074 3.17421 3.19059 3.20185 3.30284 3.30819 3.31975 3.33221 3.34495 3.35125 3.37869 3.67187 3.69179 3.70215 3.72027 3.74621 3.75683 3.77379 3.89106 3.89947 3.91760 3.92624 3.93725 3.94538 3.94960 4.98689 5.00909 5.01479 5.02497 5.03078 5.04107 5.06671 5.35179 5.40074 5.40317 5.41194 5.42865 5.45636 5.48315 5.66184 5.67045 5.67650 5.68230 5.68633 5.70380 5.74103 49.87633 49.88391 49.90697 49.91659 49.93724 49.94389 49.97828 1-A. 0.6859 -3.2860 1.4203 3.6449 -61.8199 -42.2420 -56.7096 -2.3243 4.7212 7.2751 -8.2294 11.3485 -3.1191 -2.3243 4.7212 7.2751 22.0137 -33.7886 5.5450 28.0482 -27.1599 -19.4342 -28.1192 -0.4159 8.0277 -3.0738 -1268.1737 -403.7827 -429.2414 -107.1152 42.7238 22.8039 30.9176 11.2311 27.9086 -292.1965 -233.9145 -151.9014 -5.0851 10.8523 13.0880 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:-.7843,1.0592,-1.7589;-.3878,1.4191,-.9398;-1.6889,.8063,-1.4847;2.5747,-.1118,.7779;-1.2393,-.5108,1.3379;-.7295,-1.1985,.8892;-3.1517,.0282,-.6181;-2.5674,-.1967,.1397;-.7109,.3043,1.1991;-3.7695,.6842,-.2726;2.8092,.8272,.9684;3.3652,1.1057,.2302;.2101,-1.5284,-1.5901;-.5739,-2.0482,-1.3721;-.1207,-.6038,-1.6732;1.9939,-1.7482,.4923;1.3311,-1.6738,-.2335;1.4847,-2.0074,1.2705;.2661,1.7658,.7349;1.2191,1.5291,.839;.1421,2.6124,1.1808; 0.000000 0.978638 0.000000 0.978536 1.538001 0.000000 4.369157 3.751038 4.913330 0.000000 3.501747 3.104442 3.147046 3.875516 0.000000 3.480314 3.211469 3.251934 3.480035 0.966486 0.000000 2.822975 3.110898 1.869813 5.895809 2.788160 3.105498 0.000000 2.891578 2.920047 2.101471 5.182206 1.816055 2.223319 0.983022 0.000000 3.053734 2.433548 2.900252 3.338474 0.981281 1.534444 3.055575 2.195453 0.000000 3.355766 3.524372 2.410971 6.479642 3.228527 3.759783 0.965124 1.546327 3.415466 0.000000 4.517250 3.769916 5.123635 0.986492 4.279949 4.078260 6.220042 5.535624 3.566211 6.696269 0.000000 4.601844 3.943559 5.345522 1.551523 5.004162 4.744426 6.659655 6.074494 4.265572 7.164755 0.965136 0.000000 2.777220 3.077010 3.011366 3.633927 3.421879 2.671804 3.830069 3.532641 3.462138 4.740104 4.341723 4.495200 0.000000 3.138468 3.499121 3.066679 4.276183 3.186007 2.420749 3.394903 3.112493 3.487733 4.345967 5.019153 5.294440 0.965556 0.000000 1.792518 2.168199 2.117353 3.676275 3.213469 2.700007 3.271010 3.072143 3.069656 4.115109 4.196469 4.323977 0.985539 1.543517 0.000000 4.546169 4.213652 4.898695 1.759746 3.563725 2.806531 5.555733 4.830799 3.468156 6.302258 2.743091 3.177110 2.750707 3.187370 3.235797 0.000000 3.777703 3.608233 4.103308 2.238149 3.229433 2.394292 4.810480 4.185602 3.183553 5.619443 3.144016 3.475385 1.765797 2.250675 2.307667 0.985692 0.000000 4.871256 4.486842 5.057608 2.241396 3.108740 2.387894 5.404296 4.579956 3.188875 6.101777 3.143369 3.782822 3.168087 3.350017 3.634885 0.965488 1.548215 0.000000 2.796706 1.830903 3.109510 2.976108 2.795162 3.130778 4.065879 3.497718 1.818248 4.297703 2.720891 3.208569 4.032426 4.437557 3.400471 3.923368 3.728711 4.001086 0.000000 3.314166 2.399644 3.791925 2.129303 3.233275 3.352450 4.845655 4.219576 2.314011 5.180289 1.742937 2.270556 4.033224 4.571776 3.557426 3.385453 3.379572 3.572544 0.987525 0.000000 3.451428 2.490278 3.703926 3.674412 3.418670 3.920069 4.556679 4.039288 2.460729 4.596738 3.216465 3.682661 4.982807 5.362011 4.307860 4.787298 4.667507 4.811703 0.964814 1.565364 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:1.3065,-.4549,-1.6697;.7131,-1.0518,-1.1705;2.0793,-.3514,-1.0783;-2.698,-.057,.0318;.7678,-.0463,1.7661;.3699,.7751,1.4483;3.187,.0201,.3815;2.3986,.0023,.9684;.3477,-.7414,1.2154;3.7158,-.7418,.6485;-2.9241,-.9934,-.1808;-3.2291,-.9802,-1.0963;.1619,1.9662,-.9342;.8203,2.3452,-.3382;.554,1.1099,-1.2245;-2.1525,1.5512,.4933;-1.3067,1.696,.0083;-1.9025,1.5084,1.4249;-.3719,-1.9136,.0263;-1.3267,-1.6825,-.0751;-.3334,-2.8658,.177; 1.5191553 0.8548221 0.7557132 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= 2.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 2.69851720e-01 -1.29281808e+00 5.58781306e-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 0.000833561 0.000542271 -0.002847545 0.001261713 0.001303942 0.002687028 -0.002418201 -0.000369877 0.000105255 -0.000176672 -0.001594843 -0.000210797 -0.002596562 -0.000220495 0.001500096 0.001839941 -0.003363695 -0.001330026 -0.000309160 -0.001403024 -0.002658208 0.001496062 -0.001024539 0.002220878 0.001755430 0.002440696 -0.000681701 -0.002487059 0.002834985 0.000522251 0.001057712 0.000960899 0.002006145 0.002116137 0.001441115 -0.002348428 0.002329111 -0.000749236 -0.000592172 -0.002145632 -0.002512841 0.000119176 -0.000534497 0.001556255 -0.000702889 0.002638636 -0.000605365 0.000138285 -0.001036884 -0.000117878 -0.001770137 -0.001821553 -0.000933749 0.003068756 -0.001897762 -0.001162441 -0.001116864 0.000599628 0.000278320 0.000585330 -0.000503950 0.002699501 0.001305567 0.003363695 0.001667113 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359275054728 -535.359276230442 -0.000001175714 -535.359276219162 0.000000011280 -535.359276250423 -0.000000031261 -535.359276250583 -0.000000000160 -535.359276250614 -0.000000000031 -535.359276251 6 5.335029123649e+02 -2.036022038038e+03 5.816891528040e+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) PT5937.700S Mon Apr 24 14:30:48 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 -0.766072 0.383053 0.381678 0.432485 -0.662180 0.294696 -0.721509 0.392026 0.397868 0.313096 -0.754377 0.316877 -0.737119 0.302378 0.429848 -0.719936 0.419403 0.300380 -0.807872 0.461502 0.343775 -0.00000 -19.12891 -19.12426 -19.12404 -19.12391 -19.12356 -19.12261 -19.11404 -1.02714 -1.01788 -1.01675 -1.00980 -1.00634 -0.99936 -0.99408 -0.54192 -0.53328 -0.53111 -0.53062 -0.52893 -0.52779 -0.51958 -0.43567 -0.42318 -0.40994 -0.39978 -0.39819 -0.38538 -0.37701 -0.33010 -0.32701 -0.32553 -0.32308 -0.32084 -0.31751 -0.31537 0.00296 0.04174 0.04770 0.06579 0.07613 0.09119 0.10998 0.11314 0.12456 0.13043 0.14065 0.14826 0.15146 0.16187 0.16425 0.17570 0.18248 0.18620 0.19185 0.19407 0.20941 0.21557 0.21953 0.22706 0.23429 0.24255 0.24943 0.26113 0.27010 0.27168 0.27594 0.28259 0.28694 0.29294 0.29789 0.33985 0.36256 0.37209 0.40216 0.44012 0.45801 0.48838 0.49335 0.51696 0.53057 0.54082 0.54935 0.55855 0.56763 0.57704 0.59637 0.61588 0.63288 0.64348 0.65594 0.67443 0.90444 0.94150 0.94558 0.97128 0.97544 0.98127 0.99381 1.01012 1.01488 1.02481 1.03091 1.04439 1.06051 1.06649 1.07521 1.08820 1.09812 1.10094 1.10480 1.11243 1.13374 1.21151 1.23621 1.24052 1.25560 1.26942 1.27267 1.30818 1.32145 1.33753 1.34013 1.35431 1.37428 1.38382 1.40206 1.40920 1.43703 1.45793 1.46959 1.48354 1.50076 1.57155 1.57892 1.60001 1.61133 1.62577 1.64932 1.66925 1.67760 1.70273 1.71889 1.74303 1.77245 1.78969 1.80671 1.83933 2.01830 2.02727 2.04226 2.05443 2.05769 2.11276 2.19672 2.27593 2.28269 2.33373 2.34513 2.37591 2.39657 2.44467 2.55304 2.56301 2.58474 2.59829 2.61725 2.64437 2.68778 2.71894 2.72933 2.73716 2.75481 2.78293 2.80564 2.85491 3.06586 3.07968 3.08311 3.09674 3.10001 3.10681 3.12292 3.13506 3.14452 3.14708 3.14824 3.16707 3.18240 3.19297 3.29716 3.30887 3.31731 3.32396 3.33879 3.34492 3.36523 3.67567 3.68622 3.71152 3.72189 3.73440 3.73778 3.76516 3.88871 3.90226 3.91030 3.91848 3.92268 3.93105 3.93815 4.98772 5.00502 5.00781 5.01445 5.01923 5.03912 5.06851 5.33751 5.37820 5.39351 5.40158 5.42641 5.44822 5.46641 5.64886 5.65838 5.66606 5.67390 5.67641 5.70450 5.72782 49.86760 49.87743 49.90269 49.90448 49.92240 49.93477 49.96376 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 -0.762159 0.390552 0.376995 0.432892 -0.658397 0.292067 -0.735156 0.393990 0.395258 0.320791 -0.754494 0.321440 -0.719430 0.303528 0.408002 -0.725852 0.418142 0.305984 -0.795375 0.445436 0.345786 -0.00000 6.61981426e-02 -1.17770001e+00 1.06388303e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1683 -2.9934 2.7041 4.0375 -55.0443 -41.2275 -57.1536 -0.6902 7.6075 5.4896 -3.9025 9.9143 -6.0118 -0.6902 7.6075 5.4896 25.5801 -38.2132 7.7668 18.8899 -28.6856 -7.5846 -26.3651 2.0691 16.7574 -14.9613 -1159.5603 -424.1242 -413.9284 -85.5150 100.9767 40.9199 20.8820 14.9103 16.4019 -291.4431 -216.2516 -148.2100 2.5215 10.7910 2.0144 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3592763 8.175E-9 1.747E-5 0.0425003,8.4208007,-8.463301,1.711878,-3.7340489,1.4601738 C01 [X(H14O7)] -0.423677 0.7529708 1.3329439 0.000037856 -0.000011953 -0.000007267 -0.000003568 0.000026949 0.000017809 -0.000030489 -0.000002376 0.000025602 0.000002854 -0.000018577 -0.000001937 -0.000023109 0.000005361 -0.000018740 0.000004506 -0.000021343 -0.000012270 -0.000013181 -0.000002478 -0.000016828 0.000011641 -0.000002598 0.000008252 0.000030894 0.000012029 0.000034221 -0.000003430 0.000012482 0.000015437 0.000002274 -0.000003599 0.000003474 0.000009070 0.000000178 -0.000002187 0.000009299 -0.000008572 0.000001371 -0.000009794 0.000006967 -0.000018939 -0.000025094 0.000053023 -0.000012013 0.000013358 0.000004701 -0.000015832 -0.000008032 0.000000555 -0.000014819 -0.000004784 -0.000014643 -0.000009213 0.000038341 -0.000002420 -0.000014448 -0.000004063 -0.000017142 0.000012742 -0.000034551 -0.000016544 0.000025584 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:-.7843,1.0592,-1.7589;-.3878,1.4191,-.9398;-1.6889,.8063,-1.4847;2.5747,-.1118,.7779;-1.2393,-.5108,1.3379;-.7295,-1.1985,.8892;-3.1517,.0282,-.6181;-2.5674,-.1967,.1397;-.7109,.3043,1.1991;-3.7695,.6842,-.2726;2.8092,.8272,.9684;3.3652,1.1057,.2302;.2101,-1.5284,-1.5901;-.5739,-2.0482,-1.3721;-.1207,-.6038,-1.6732;1.9939,-1.7482,.4923;1.3311,-1.6738,-.2335;1.4847,-2.0074,1.2705;.2661,1.7658,.7349;1.2191,1.5291,.839;.1421,2.6124,1.1808; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF35 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:-.7843,1.0592,-1.7589;-.3878,1.4191,-.9398;-1.6889,.8063,-1.4847;2.5747,-.1118,.7779;-1.2393,-.5108,1.3379;-.7295,-1.1985,.8892;-3.1517,.0282,-.6181;-2.5674,-.1967,.1397;-.7109,.3043,1.1991;-3.7695,.6842,-.2726;2.8092,.8272,.9684;3.3652,1.1057,.2302;.2101,-1.5284,-1.5901;-.5739,-2.0482,-1.3721;-.1207,-.6038,-1.6732;1.9939,-1.7482,.4923;1.3311,-1.6738,-.2335;1.4847,-2.0074,1.2705;.2661,1.7658,.7349;1.2191,1.5291,.839;.1421,2.6124,1.1808; Optimization 7H2O-solo/ CONF35 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/CONF35/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 2 3 4 4 5 5 5 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 19 7 11 16 6 8 9 8 10 19 12 20 14 15 17 17 18 20 21 0.9786 0.9785 1.7925 1.8309 1.8698 0.9865 1.7597 0.9665 1.8161 0.9813 0.983 0.9651 1.8182 0.9651 1.7429 0.9656 0.9855 1.7658 0.9857 0.9655 0.9875 0.9648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 3 3 8 4 4 12 14 14 15 4 4 17 2 2 2 9 9 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 15 15 8 9 9 8 10 10 12 20 20 15 17 17 17 18 18 9 20 21 20 21 21 103.5945 98.6925 95.1112 101.6856 103.9576 99.0244 89.2775 112.5676 105.0696 105.3033 98.7469 110.6436 104.5728 107.3205 110.8008 105.7389 107.0264 105.0185 83.6527 113.3093 122.8884 107.3919 121.2148 106.5968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 11 5 5 1 13 11 1 1 11 5 5 1 13 11 2 3 4 8 9 15 17 20 2 3 4 8 9 15 17 20 19 7 16 7 19 13 16 19 19 7 16 7 19 13 16 19 6 6 1 1 3 4 5 13 6 6 1 1 3 4 5 13 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.5096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.8798 176.6119 169.4672 174.1385 180.1403 182.5019 171.0701 180.5167 180.2094 184.6168 178.7412 183.2995 177.0156 181.388 175.5166 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 15 15 2 2 3 3 3 3 3 15 15 15 6 6 9 9 6 6 6 8 8 8 12 12 20 20 4 4 4 12 12 12 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 7 13 13 13 13 19 19 19 19 19 19 7 7 7 7 19 19 19 19 19 19 16 16 16 16 19 19 19 19 19 19 16 16 16 16 8 10 8 10 14 17 14 17 9 20 21 9 20 21 3 10 3 10 2 20 21 2 20 21 17 18 17 18 2 9 21 2 9 21 4 18 4 18 -36.909 66.9786 61.496 165.3836 108.4517 -5.9159 4.025 -110.3426 39.6972 144.3586 -81.6031 -55.9909 48.6704 -177.2912 -71.5483 177.108 33.87 -77.4737 69.3609 -42.4762 -166.7871 -33.9329 -145.77 89.9191 -72.454 176.9034 41.3185 -69.3241 -59.5866 27.9093 159.1314 49.1857 136.6817 -92.0962 -135.1564 -21.616 -21.0093 92.5311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00059 0.00089 0.00135 0.00194 0.00262 0.00303 0.00362 0.00372 0.00506 0.00557 0.00658 0.00715 0.00749 0.00869 0.00895 0.00933 0.01072 0.01122 0.01148 0.01261 0.01313 0.01398 0.01429 0.01534 0.01598 0.01657 0.01751 0.01837 0.01864 0.01888 0.02112 0.02155 0.02302 0.04470 0.05066 0.05377 0.05785 0.06536 0.06581 0.06746 0.08094 0.25325 0.42858 0.43012 0.43736 0.44946 0.45509 0.45605 0.45928 0.47097 0.52564 0.52650 0.52657 0.52692 0.52822 0.53778 Angle between quadratic step and forces= 73.15 degrees. 1 2 3 0.00328664 0.00002781 0.00000000 0.00003181 0.00001562 0.00001562 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 1.84936 1.84916 3.38737 3.45990 3.53343 1.86420 3.32544 1.82639 3.43185 1.85435 1.85764 1.82382 3.43599 1.82384 3.29367 1.82464 1.86240 3.33687 1.86269 1.82451 1.86615 1.82323 1.80807 1.72251 1.66000 1.77475 1.81440 1.72830 1.55819 1.96467 1.83381 1.83789 1.72346 1.93109 1.82514 1.87310 1.93384 1.84549 1.86796 1.83292 1.46002 1.97762 2.14481 1.87434 2.11560 1.86046 2.94105 2.86024 3.08246 2.95776 3.03929 3.14404 3.18526 2.98574 3.15061 3.14525 3.22217 3.11962 3.19918 3.08951 3.16582 3.06334 -0.64418 1.16900 1.07331 2.88649 1.89284 -0.10325 0.07025 -1.92584 0.69285 2.51953 -1.42424 -0.97723 0.84946 -3.09432 -1.24875 3.09112 0.59114 -1.35217 1.21058 -0.74135 -2.91098 -0.59224 -2.54417 1.56938 -1.26456 3.08755 0.72114 -1.20993 -1.03998 0.48711 2.77737 0.85845 2.38555 -1.60738 -2.35892 -0.37727 -0.36668 1.61497 0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00011 -0.00131 0.00080 -0.00061 0.00002 -0.00020 0.00000 -0.00121 0.00030 0.00012 0.00002 -0.00199 0.00001 0.00045 0.00001 0.00014 0.00010 0.00002 0.00002 -0.00005 -0.00000 0.00003 -0.00004 0.00021 0.00067 0.00010 0.00165 -0.00060 -0.00072 -0.00006 0.00008 -0.00116 0.00040 0.00004 0.00027 0.00099 0.00114 0.00039 -0.00001 0.00036 0.00550 0.00792 -0.00123 -0.01428 0.00033 -0.00257 0.00042 -0.00073 0.00072 0.00009 -0.00013 0.00053 -0.00083 -0.00190 0.00006 0.00050 0.00013 -0.00443 0.00045 -0.00066 0.00067 -0.00133 -0.00162 -0.00135 -0.00165 0.00263 0.00173 0.00255 0.00165 0.00053 -0.00129 0.01680 0.00066 -0.00116 0.01693 -0.00402 -0.00322 -0.00340 -0.00260 0.00307 -0.00288 0.00922 0.00176 -0.00419 0.00792 -0.00229 -0.00276 -0.00242 -0.00288 0.00103 0.00193 -0.01682 0.00056 0.00146 -0.01729 -0.00156 -0.00038 -0.00073 0.00045 -0.00013 0.00012 -0.00131 0.00080 -0.00060 0.00002 -0.00020 0.00000 -0.00121 0.00030 0.00012 0.00002 -0.00199 0.00001 0.00045 0.00001 0.00014 0.00010 0.00001 0.00002 -0.00004 -0.00000 0.00002 -0.00004 0.00021 0.00066 0.00010 0.00164 -0.00060 -0.00073 -0.00006 0.00008 -0.00116 0.00040 0.00004 0.00027 0.00099 0.00113 0.00039 -0.00001 0.00037 0.00548 0.00788 -0.00125 -0.01427 0.00021 -0.00256 0.00042 -0.00073 0.00072 0.00009 -0.00012 0.00053 -0.00081 -0.00190 0.00005 0.00050 0.00014 -0.00443 0.00045 -0.00066 0.00067 -0.00132 -0.00162 -0.00135 -0.00164 0.00263 0.00173 0.00255 0.00165 0.00052 -0.00131 0.01685 0.00066 -0.00118 0.01698 -0.00402 -0.00322 -0.00340 -0.00260 0.00307 -0.00286 0.00921 0.00177 -0.00416 0.00790 -0.00229 -0.00276 -0.00241 -0.00288 0.00103 0.00193 -0.01681 0.00056 0.00146 -0.01728 -0.00156 -0.00038 -0.00073 0.00045 1.84923 1.84928 3.38605 3.46070 3.53283 1.86422 3.32524 1.82640 3.43064 1.85465 1.85776 1.82384 3.43400 1.82386 3.29413 1.82464 1.86254 3.33697 1.86270 1.82452 1.86611 1.82323 1.80809 1.72247 1.66021 1.77541 1.81450 1.72994 1.55759 1.96395 1.83375 1.83797 1.72230 1.93150 1.82518 1.87337 1.93483 1.84663 1.86836 1.83291 1.46038 1.98310 2.15269 1.87310 2.10133 1.86068 2.93849 2.86066 3.08172 2.95848 3.03938 3.14392 3.18578 2.98492 3.14871 3.14530 3.22267 3.11976 3.19475 3.08995 3.16516 3.06402 -0.64551 1.16738 1.07196 2.88485 1.89547 -0.10152 0.07280 -1.92419 0.69337 2.51822 -1.40740 -0.97657 0.84828 -3.07734 -1.25277 3.08789 0.58774 -1.35478 1.21365 -0.74421 -2.90178 -0.59047 -2.54833 1.57729 -1.26685 3.08479 0.71873 -1.21281 -1.03895 0.48904 2.76055 0.85901 2.38700 -1.62466 -2.36048 -0.37765 -0.36741 1.61542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.014766 0.003286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.157324e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 385.4810692330 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) -0.0184409260 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978638 0.000000 0.978536 1.538001 0.000000 4.369157 3.751038 4.913330 0.000000 3.501747 3.104442 3.147046 3.875516 0.000000 3.480314 3.211469 3.251934 3.480035 0.966486 0.000000 2.822975 3.110898 1.869813 5.895809 2.788160 3.105498 0.000000 2.891578 2.920047 2.101471 5.182206 1.816055 2.223319 0.983022 0.000000 3.053734 2.433548 2.900252 3.338474 0.981281 1.534444 3.055575 2.195453 0.000000 3.355766 3.524372 2.410971 6.479642 3.228527 3.759783 0.965124 1.546327 3.415466 0.000000 4.517250 3.769916 5.123635 0.986492 4.279949 4.078260 6.220042 5.535624 3.566211 6.696269 0.000000 4.601844 3.943559 5.345522 1.551523 5.004162 4.744426 6.659655 6.074494 4.265572 7.164755 0.965136 0.000000 2.777220 3.077010 3.011366 3.633927 3.421879 2.671804 3.830069 3.532641 3.462138 4.740104 4.341723 4.495200 0.000000 3.138468 3.499121 3.066679 4.276183 3.186007 2.420749 3.394903 3.112493 3.487733 4.345967 5.019153 5.294440 0.965556 0.000000 1.792518 2.168199 2.117353 3.676275 3.213469 2.700007 3.271010 3.072143 3.069656 4.115109 4.196469 4.323977 0.985539 1.543517 0.000000 4.546169 4.213652 4.898695 1.759746 3.563725 2.806531 5.555733 4.830799 3.468156 6.302258 2.743091 3.177110 2.750707 3.187370 3.235797 0.000000 3.777703 3.608233 4.103308 2.238149 3.229433 2.394292 4.810480 4.185602 3.183553 5.619443 3.144016 3.475385 1.765797 2.250675 2.307667 0.985692 0.000000 4.871256 4.486842 5.057608 2.241396 3.108740 2.387894 5.404296 4.579956 3.188875 6.101777 3.143369 3.782822 3.168087 3.350017 3.634885 0.965488 1.548215 0.000000 2.796706 1.830903 3.109510 2.976108 2.795162 3.130778 4.065879 3.497718 1.818248 4.297703 2.720891 3.208569 4.032426 4.437557 3.400471 3.923368 3.728711 4.001086 0.000000 3.314166 2.399644 3.791925 2.129303 3.233275 3.352450 4.845655 4.219576 2.314011 5.180289 1.742937 2.270556 4.033224 4.571776 3.557426 3.385453 3.379572 3.572544 0.987525 0.000000 3.451428 2.490278 3.703926 3.674412 3.418670 3.920069 4.556679 4.039288 2.460729 4.596738 3.216465 3.682661 4.982807 5.362011 4.307860 4.787298 4.667507 4.811703 0.964814 1.565364 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:1.3065,-.4549,-1.6697;.7131,-1.0518,-1.1705;2.0793,-.3514,-1.0783;-2.698,-.057,.0318;.7678,-.0463,1.7661;.3699,.7751,1.4483;3.187,.0201,.3815;2.3986,.0023,.9684;.3477,-.7414,1.2154;3.7158,-.7418,.6485;-2.9241,-.9934,-.1808;-3.2291,-.9802,-1.0963;.1619,1.9662,-.9342;.8203,2.3452,-.3382;.554,1.1099,-1.2245;-2.1525,1.5512,.4933;-1.3067,1.696,.0083;-1.9025,1.5084,1.4249;-.3719,-1.9136,.0263;-1.3267,-1.6825,-.0751;-.3334,-2.8658,.177; 1.5191553 0.8548221 0.7557132 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 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 -535.359276250605 -535.359276251 1 5.335029067494e+02 -2.036022015711e+03 5.816891360923e+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. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068056. 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= 3.05D+01 1.36D+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= 1.06D+00 1.72D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.14D-02 1.51D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.07D-05 6.06D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.99D-08 2.38D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.04D-11 8.09D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.84D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.004 0.360 75.758 -0.490 2.069 72.537 72.937 0.148 70.870 0.534 1.515 67.796 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1767.300S Mon Apr 24 14:34:30 2023 -19.12891 -19.12426 -19.12404 -19.12391 -19.12356 -19.12261 -19.11404 -1.02714 -1.01788 -1.01675 -1.00980 -1.00634 -0.99936 -0.99408 -0.54192 -0.53328 -0.53111 -0.53062 -0.52893 -0.52779 -0.51958 -0.43567 -0.42318 -0.40994 -0.39978 -0.39819 -0.38538 -0.37701 -0.33010 -0.32701 -0.32553 -0.32308 -0.32084 -0.31751 -0.31537 0.00296 0.04174 0.04770 0.06579 0.07613 0.09119 0.10998 0.11314 0.12456 0.13043 0.14065 0.14826 0.15146 0.16187 0.16425 0.17570 0.18248 0.18620 0.19185 0.19407 0.20941 0.21557 0.21953 0.22706 0.23429 0.24255 0.24943 0.26113 0.27010 0.27168 0.27594 0.28259 0.28694 0.29294 0.29789 0.33985 0.36256 0.37209 0.40216 0.44012 0.45801 0.48838 0.49335 0.51696 0.53057 0.54082 0.54935 0.55855 0.56763 0.57704 0.59637 0.61588 0.63288 0.64348 0.65594 0.67443 0.90444 0.94150 0.94558 0.97128 0.97544 0.98127 0.99381 1.01012 1.01488 1.02481 1.03091 1.04439 1.06051 1.06649 1.07521 1.08820 1.09812 1.10094 1.10480 1.11243 1.13374 1.21151 1.23621 1.24052 1.25560 1.26942 1.27267 1.30818 1.32145 1.33753 1.34013 1.35431 1.37428 1.38382 1.40206 1.40920 1.43703 1.45793 1.46959 1.48354 1.50076 1.57155 1.57892 1.60001 1.61133 1.62577 1.64932 1.66925 1.67760 1.70273 1.71889 1.74303 1.77245 1.78969 1.80671 1.83933 2.01830 2.02727 2.04226 2.05443 2.05769 2.11276 2.19672 2.27593 2.28269 2.33373 2.34513 2.37591 2.39657 2.44467 2.55304 2.56301 2.58474 2.59829 2.61725 2.64437 2.68778 2.71894 2.72933 2.73716 2.75481 2.78293 2.80564 2.85491 3.06586 3.07968 3.08311 3.09674 3.10001 3.10681 3.12292 3.13506 3.14452 3.14708 3.14824 3.16707 3.18240 3.19297 3.29716 3.30887 3.31731 3.32396 3.33879 3.34492 3.36523 3.67567 3.68622 3.71152 3.72189 3.73441 3.73778 3.76516 3.88871 3.90226 3.91030 3.91848 3.92268 3.93105 3.93815 4.98772 5.00502 5.00781 5.01445 5.01923 5.03912 5.06851 5.33751 5.37820 5.39351 5.40158 5.42641 5.44822 5.46641 5.64886 5.65838 5.66606 5.67390 5.67641 5.70450 5.72782 49.86760 49.87743 49.90269 49.90448 49.92240 49.93477 49.96376 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 -0.762159 0.390552 0.376995 0.432892 -0.658397 0.292067 -0.735155 0.393990 0.395258 0.320791 -0.754494 0.321440 -0.719430 0.303528 0.408002 -0.725852 0.418142 0.305984 -0.795375 0.445436 0.345786 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 0.005387 0.028928 -0.020374 -0.000161 -0.007901 -0.001727 -0.004153 -0.00000 6.61981139e-02 -1.17769997e+00 1.06388327e+00 7.90043965e+01 3.59555223e-01 7.57581491e+01 -4.90328628e-01 2.06859287e+00 7.25368231e+01 -23.4405 -17.5640 -0.0008 -0.0006 -0.0004 10.4931 33.4627 50.1564 57.9820 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 32.3605 50.1007 57.1675 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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:-.7843,1.0592,-1.7589;-.3878,1.4191,-.9398;-1.6889,.8063,-1.4847;2.5747,-.1118,.7779;-1.2393,-.5108,1.3379;-.7295,-1.1985,.8892;-3.1517,.0282,-.6181;-2.5674,-.1967,.1397;-.7109,.3043,1.1991;-3.7695,.6842,-.2726;2.8092,.8272,.9684;3.3652,1.1057,.2302;.2101,-1.5284,-1.5901;-.5739,-2.0482,-1.3721;-.1207,-.6038,-1.6732;1.9939,-1.7482,.4923;1.3311,-1.6738,-.2335;1.4847,-2.0074,1.2705;.2661,1.7658,.7349;1.2191,1.5291,.839;.1421,2.6124,1.1808; 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:-.7843,1.0592,-1.7589;-.3878,1.4191,-.9398;-1.6889,.8063,-1.4847;2.5747,-.1118,.7779;-1.2393,-.5108,1.3379;-.7295,-1.1985,.8892;-3.1517,.0282,-.6181;-2.5674,-.1967,.1397;-.7109,.3043,1.1991;-3.7695,.6842,-.2726;2.8092,.8272,.9684;3.3652,1.1057,.2302;.2101,-1.5284,-1.5901;-.5739,-2.0482,-1.3721;-.1207,-.6038,-1.6732;1.9939,-1.7482,.4923;1.3311,-1.6738,-.2335;1.4847,-2.0074,1.2705;.2661,1.7658,.7349;1.2191,1.5291,.839;.1421,2.6124,1.1808; 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/ CONF35 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 35 385.4810692330 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) -0.0184409260 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978638 0.000000 0.978536 1.538001 0.000000 4.369157 3.751038 4.913330 0.000000 3.501747 3.104442 3.147046 3.875516 0.000000 3.480314 3.211469 3.251934 3.480035 0.966486 0.000000 2.822975 3.110898 1.869813 5.895809 2.788160 3.105498 0.000000 2.891578 2.920047 2.101471 5.182206 1.816055 2.223319 0.983022 0.000000 3.053734 2.433548 2.900252 3.338474 0.981281 1.534444 3.055575 2.195453 0.000000 3.355766 3.524372 2.410971 6.479642 3.228527 3.759783 0.965124 1.546327 3.415466 0.000000 4.517250 3.769916 5.123635 0.986492 4.279949 4.078260 6.220042 5.535624 3.566211 6.696269 0.000000 4.601844 3.943559 5.345522 1.551523 5.004162 4.744426 6.659655 6.074494 4.265572 7.164755 0.965136 0.000000 2.777220 3.077010 3.011366 3.633927 3.421879 2.671804 3.830069 3.532641 3.462138 4.740104 4.341723 4.495200 0.000000 3.138468 3.499121 3.066679 4.276183 3.186007 2.420749 3.394903 3.112493 3.487733 4.345967 5.019153 5.294440 0.965556 0.000000 1.792518 2.168199 2.117353 3.676275 3.213469 2.700007 3.271010 3.072143 3.069656 4.115109 4.196469 4.323977 0.985539 1.543517 0.000000 4.546169 4.213652 4.898695 1.759746 3.563725 2.806531 5.555733 4.830799 3.468156 6.302258 2.743091 3.177110 2.750707 3.187370 3.235797 0.000000 3.777703 3.608233 4.103308 2.238149 3.229433 2.394292 4.810480 4.185602 3.183553 5.619443 3.144016 3.475385 1.765797 2.250675 2.307667 0.985692 0.000000 4.871256 4.486842 5.057608 2.241396 3.108740 2.387894 5.404296 4.579956 3.188875 6.101777 3.143369 3.782822 3.168087 3.350017 3.634885 0.965488 1.548215 0.000000 2.796706 1.830903 3.109510 2.976108 2.795162 3.130778 4.065879 3.497718 1.818248 4.297703 2.720891 3.208569 4.032426 4.437557 3.400471 3.923368 3.728711 4.001086 0.000000 3.314166 2.399644 3.791925 2.129303 3.233275 3.352450 4.845655 4.219576 2.314011 5.180289 1.742937 2.270556 4.033224 4.571776 3.557426 3.385453 3.379572 3.572544 0.987525 0.000000 3.451428 2.490278 3.703926 3.674412 3.418670 3.920069 4.556679 4.039288 2.460729 4.596738 3.216465 3.682661 4.982807 5.362011 4.307860 4.787298 4.667507 4.811703 0.964814 1.565364 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:1.3065,-.4549,-1.6697;.7131,-1.0518,-1.1705;2.0793,-.3514,-1.0783;-2.698,-.057,.0318;.7678,-.0463,1.7661;.3699,.7751,1.4483;3.187,.0201,.3815;2.3986,.0023,.9684;.3477,-.7414,1.2154;3.7158,-.7418,.6485;-2.9241,-.9934,-.1808;-3.2291,-.9802,-1.0963;.1619,1.9662,-.9342;.8203,2.3452,-.3382;.554,1.1099,-1.2245;-2.1525,1.5512,.4933;-1.3067,1.696,.0083;-1.9025,1.5084,1.4249;-.3719,-1.9136,.0263;-1.3267,-1.6825,-.0751;-.3334,-2.8658,.177; 1.5191553 0.8548221 0.7557132 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 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 -535.359276250594 -535.359276251 1 5.335029152131e+02 -2.036022018503e+03 5.816891304210e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT46.200S Mon Apr 24 14:34:37 2023 -19.12891 -19.12426 -19.12404 -19.12391 -19.12356 -19.12261 -19.11404 -1.02714 -1.01788 -1.01675 -1.00980 -1.00634 -0.99936 -0.99408 -0.54192 -0.53328 -0.53111 -0.53062 -0.52893 -0.52779 -0.51958 -0.43567 -0.42318 -0.40994 -0.39978 -0.39819 -0.38538 -0.37701 -0.33010 -0.32701 -0.32553 -0.32308 -0.32084 -0.31751 -0.31537 0.00296 0.04174 0.04770 0.06579 0.07613 0.09119 0.10998 0.11314 0.12456 0.13043 0.14065 0.14826 0.15146 0.16187 0.16425 0.17570 0.18248 0.18620 0.19185 0.19407 0.20941 0.21557 0.21953 0.22706 0.23429 0.24255 0.24943 0.26113 0.27010 0.27168 0.27594 0.28259 0.28694 0.29294 0.29789 0.33985 0.36256 0.37209 0.40216 0.44012 0.45801 0.48838 0.49335 0.51696 0.53057 0.54082 0.54935 0.55855 0.56763 0.57704 0.59637 0.61588 0.63288 0.64348 0.65594 0.67443 0.90444 0.94150 0.94558 0.97128 0.97544 0.98127 0.99381 1.01012 1.01488 1.02481 1.03091 1.04439 1.06051 1.06649 1.07521 1.08820 1.09812 1.10094 1.10480 1.11243 1.13374 1.21151 1.23621 1.24052 1.25560 1.26942 1.27267 1.30818 1.32145 1.33753 1.34013 1.35431 1.37428 1.38382 1.40206 1.40920 1.43703 1.45793 1.46959 1.48354 1.50076 1.57155 1.57892 1.60001 1.61133 1.62577 1.64932 1.66925 1.67760 1.70273 1.71889 1.74303 1.77245 1.78969 1.80671 1.83933 2.01830 2.02727 2.04226 2.05443 2.05769 2.11276 2.19672 2.27593 2.28269 2.33373 2.34513 2.37591 2.39657 2.44467 2.55304 2.56301 2.58474 2.59829 2.61725 2.64437 2.68778 2.71894 2.72933 2.73716 2.75481 2.78293 2.80564 2.85491 3.06586 3.07968 3.08311 3.09674 3.10001 3.10681 3.12292 3.13506 3.14452 3.14708 3.14824 3.16707 3.18240 3.19297 3.29716 3.30887 3.31731 3.32396 3.33879 3.34492 3.36523 3.67567 3.68622 3.71152 3.72189 3.73440 3.73778 3.76516 3.88871 3.90226 3.91030 3.91848 3.92268 3.93105 3.93815 4.98772 5.00502 5.00781 5.01445 5.01923 5.03912 5.06851 5.33751 5.37820 5.39351 5.40158 5.42641 5.44822 5.46641 5.64886 5.65838 5.66606 5.67390 5.67641 5.70450 5.72782 49.86760 49.87743 49.90269 49.90448 49.92240 49.93477 49.96376 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 -0.762159 0.390551 0.376995 0.432892 -0.658397 0.292067 -0.735156 0.393990 0.395259 0.320791 -0.754494 0.321440 -0.719430 0.303528 0.408002 -0.725852 0.418142 0.305984 -0.795375 0.445436 0.345786 0.00000 0.1683 -2.9934 2.7041 4.0375 -55.0443 -41.2275 -57.1536 -0.6902 7.6075 5.4896 -3.9025 9.9143 -6.0118 -0.6902 7.6075 5.4896 25.5801 -38.2132 7.7668 18.8899 -28.6856 -7.5846 -26.3651 2.0691 16.7574 -14.9613 -1159.5603 -424.1242 -413.9284 -85.5150 100.9767 40.9199 20.8820 14.9103 16.4019 -291.4431 -216.2515 -148.2100 2.5215 10.7910 2.0144 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF35water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3592763 RMSD=2.480e-09 Dipole=-0.4236769,0.7529709,1.3329436 Quadrupole=0.0424995,8.4208013,-8.4633008,1.7118779,-3.7340488,1.4601735 PG=C01 [X(H14O7)] 0 -0.7842883544 1.0591782907 -1.7589113174 0 -0.387755625 1.4190748528 -0.9397841115 0 -1.6889328823 0.8063084454 -1.4846716722 0 2.5746960431 -0.1118309875 0.7779157566 0 -1.2393364919 -0.5108269736 1.3379006914 0 -0.7294684994 -1.1984528036 0.8892359229 0 -3.1517363098 0.0281634108 -0.6181284802 0 -2.5673559813 -0.1967194477 0.139670732 0 -0.7108571791 0.3042581897 1.1991274635 0 -3.7694767601 0.68424537 -0.2725592179 0 2.8092437976 0.8272457879 0.9684092091 0 3.3651748633 1.1057195766 0.2302494209 0 0.2100825828 -1.5284199334 -1.5900585119 0 -0.5738671073 -2.0482455392 -1.3721058417 0 -0.1207170864 -0.6037826444 -1.6731509408 0 1.9939074234 -1.7482262836 0.4922576597 0 1.3311254117 -1.6738210128 -0.2335339539 0 1.4846544607 -2.0073556576 1.2705120415 0 0.2660558158 1.7658134556 0.7348823092 0 1.2191125156 1.529080009 0.8390255471 0 0.1420597492 2.6123711793 1.1807870661 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:-.7843,1.0592,-1.7589;-.3878,1.4191,-.9398;-1.6889,.8063,-1.4847;2.5747,-.1118,.7779;-1.2393,-.5108,1.3379;-.7295,-1.1985,.8892;-3.1517,.0282,-.6181;-2.5674,-.1967,.1397;-.7109,.3043,1.1991;-3.7695,.6842,-.2726;2.8092,.8272,.9684;3.3652,1.1057,.2302;.2101,-1.5284,-1.5901;-.5739,-2.0482,-1.3721;-.1207,-.6038,-1.6732;1.9939,-1.7482,.4923;1.3311,-1.6738,-.2335;1.4847,-2.0074,1.2705;.2661,1.7658,.7349;1.2191,1.5291,.839;.1421,2.6124,1.1808; 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/ CONF35 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 35 385.4810692330 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) -0.0184409260 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978638 0.000000 0.978536 1.538001 0.000000 4.369157 3.751038 4.913330 0.000000 3.501747 3.104442 3.147046 3.875516 0.000000 3.480314 3.211469 3.251934 3.480035 0.966486 0.000000 2.822975 3.110898 1.869813 5.895809 2.788160 3.105498 0.000000 2.891578 2.920047 2.101471 5.182206 1.816055 2.223319 0.983022 0.000000 3.053734 2.433548 2.900252 3.338474 0.981281 1.534444 3.055575 2.195453 0.000000 3.355766 3.524372 2.410971 6.479642 3.228527 3.759783 0.965124 1.546327 3.415466 0.000000 4.517250 3.769916 5.123635 0.986492 4.279949 4.078260 6.220042 5.535624 3.566211 6.696269 0.000000 4.601844 3.943559 5.345522 1.551523 5.004162 4.744426 6.659655 6.074494 4.265572 7.164755 0.965136 0.000000 2.777220 3.077010 3.011366 3.633927 3.421879 2.671804 3.830069 3.532641 3.462138 4.740104 4.341723 4.495200 0.000000 3.138468 3.499121 3.066679 4.276183 3.186007 2.420749 3.394903 3.112493 3.487733 4.345967 5.019153 5.294440 0.965556 0.000000 1.792518 2.168199 2.117353 3.676275 3.213469 2.700007 3.271010 3.072143 3.069656 4.115109 4.196469 4.323977 0.985539 1.543517 0.000000 4.546169 4.213652 4.898695 1.759746 3.563725 2.806531 5.555733 4.830799 3.468156 6.302258 2.743091 3.177110 2.750707 3.187370 3.235797 0.000000 3.777703 3.608233 4.103308 2.238149 3.229433 2.394292 4.810480 4.185602 3.183553 5.619443 3.144016 3.475385 1.765797 2.250675 2.307667 0.985692 0.000000 4.871256 4.486842 5.057608 2.241396 3.108740 2.387894 5.404296 4.579956 3.188875 6.101777 3.143369 3.782822 3.168087 3.350017 3.634885 0.965488 1.548215 0.000000 2.796706 1.830903 3.109510 2.976108 2.795162 3.130778 4.065879 3.497718 1.818248 4.297703 2.720891 3.208569 4.032426 4.437557 3.400471 3.923368 3.728711 4.001086 0.000000 3.314166 2.399644 3.791925 2.129303 3.233275 3.352450 4.845655 4.219576 2.314011 5.180289 1.742937 2.270556 4.033224 4.571776 3.557426 3.385453 3.379572 3.572544 0.987525 0.000000 3.451428 2.490278 3.703926 3.674412 3.418670 3.920069 4.556679 4.039288 2.460729 4.596738 3.216465 3.682661 4.982807 5.362011 4.307860 4.787298 4.667507 4.811703 0.964814 1.565364 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:1.3065,-.4549,-1.6697;.7131,-1.0518,-1.1705;2.0793,-.3514,-1.0783;-2.698,-.057,.0318;.7678,-.0463,1.7661;.3699,.7751,1.4483;3.187,.0201,.3815;2.3986,.0023,.9684;.3477,-.7414,1.2154;3.7158,-.7418,.6485;-2.9241,-.9934,-.1808;-3.2291,-.9802,-1.0963;.1619,1.9662,-.9342;.8203,2.3452,-.3382;.554,1.1099,-1.2245;-2.1525,1.5512,.4933;-1.3067,1.696,.0083;-1.9025,1.5084,1.4249;-.3719,-1.9136,.0263;-1.3267,-1.6825,-.0751;-.3334,-2.8658,.177; 1.5191553 0.8548221 0.7557132 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 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 -535.359276250594 -535.359276251 1 5.335029152131e+02 -2.036022018503e+03 5.816891304210e+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 7.7458 160.07 0.0830 0.000 32 36 -0.12225 34 36 0.65986 35 36 0.13606 -535.074621930 2 Singlet-A 7.7737 159.49 0.0186 0.000 33 36 -0.14940 34 36 -0.12424 35 36 0.65904 3 Singlet-A 7.8995 156.95 0.1125 0.000 30 36 -0.13035 31 36 0.12380 32 36 0.23416 33 36 0.59220 35 36 0.15408 4 Singlet-A 7.9298 156.35 0.0337 0.000 30 36 0.10933 31 36 0.43765 32 36 0.44998 33 36 -0.22043 5 Singlet-A 7.9553 155.85 0.0016 0.000 30 36 0.26661 31 36 0.44091 32 36 -0.40918 33 36 0.12423 33 37 -0.10001 34 36 -0.13134 6 Singlet-A 8.0408 154.19 0.0804 0.000 29 36 0.16345 30 36 0.57133 31 36 -0.25660 32 36 0.14047 33 36 0.13466 7 Singlet-A 8.1400 152.32 0.1368 0.000 29 36 0.65909 30 36 -0.16671 8 Singlet-A 8.8916 139.44 0.0493 0.000 32 37 0.15280 33 36 -0.15463 33 37 -0.26192 33 38 0.21032 33 40 0.16107 34 37 0.38013 34 38 -0.13415 35 37 -0.30726 35 38 0.10505 9 Singlet-A 8.9337 138.78 0.0031 0.000 32 36 0.10856 33 37 -0.32848 34 38 -0.11526 35 37 0.55326 10 Singlet-A 8.9584 138.40 0.0299 0.000 30 37 0.13286 31 37 -0.11495 32 36 -0.10384 32 37 0.19550 33 37 0.32979 34 37 0.40115 34 38 0.12175 35 37 0.27618 11 Singlet-A 9.0236 137.40 0.0133 0.000 30 37 0.10848 32 37 0.45131 32 38 0.16477 34 37 -0.27607 34 38 -0.30471 12 Singlet-A 9.0483 137.02 0.0044 0.000 32 37 0.13456 34 37 -0.12030 34 38 0.10484 35 38 0.61600 13 Singlet-A 9.1022 136.21 0.0157 0.000 30 37 0.13873 31 38 0.13806 32 37 0.14994 33 37 -0.19463 33 38 0.23995 34 37 -0.16451 34 38 0.47045 35 38 -0.18671 14 Singlet-A 9.1326 135.76 0.0135 0.000 29 36 -0.11258 29 37 0.34938 29 38 0.31803 30 37 -0.19826 30 38 -0.10971 31 37 -0.21925 31 38 -0.11345 32 38 0.17295 34 38 0.20775 35 38 0.16553 15 Singlet-A 9.1778 135.09 0.0282 0.000 29 37 0.11628 29 38 0.10156 30 37 -0.25561 31 37 0.51642 32 37 0.22902 34 38 0.12781 16 Singlet-A 9.2054 134.69 0.0066 0.000 29 37 0.10686 30 37 0.38828 31 36 0.10129 31 37 0.25765 32 37 -0.18219 32 38 0.37352 33 37 -0.12185 34 37 0.13617 17 Singlet-A 9.2185 134.49 0.0010 0.000 28 36 -0.10499 29 37 -0.14774 29 38 -0.12517 30 37 -0.21249 30 38 -0.25775 32 37 -0.12073 32 38 0.14409 33 37 0.20372 33 38 0.44819 34 38 -0.10709 18 Singlet-A 9.3225 132.99 0.0551 0.000 28 36 -0.20393 29 37 0.20906 31 37 -0.14661 31 38 0.56723 34 38 -0.13928 19 Singlet-A 9.3312 132.87 0.0090 0.000 29 37 -0.25871 29 38 -0.13625 30 37 -0.22982 30 38 -0.12922 31 37 -0.11681 32 37 0.14959 32 38 0.36394 33 37 -0.18081 33 38 -0.29905 33 39 0.10869 20 Singlet-A 9.3584 132.48 0.0112 0.000 28 36 0.20610 29 37 -0.15589 29 38 0.13580 30 37 -0.11966 30 38 0.49709 31 38 0.12715 32 38 0.25986 33 38 0.14269 PT1614.800S Mon Apr 24 14:38:00 2023 -19.12891 -19.12426 -19.12404 -19.12391 -19.12356 -19.12261 -19.11404 -1.02714 -1.01788 -1.01675 -1.00980 -1.00634 -0.99936 -0.99408 -0.54192 -0.53328 -0.53111 -0.53062 -0.52893 -0.52779 -0.51958 -0.43567 -0.42318 -0.40994 -0.39978 -0.39819 -0.38538 -0.37701 -0.33010 -0.32701 -0.32553 -0.32308 -0.32084 -0.31751 -0.31537 0.00296 0.04174 0.04770 0.06579 0.07613 0.09119 0.10998 0.11314 0.12456 0.13043 0.14065 0.14826 0.15146 0.16187 0.16425 0.17570 0.18248 0.18620 0.19185 0.19407 0.20941 0.21557 0.21953 0.22706 0.23429 0.24255 0.24943 0.26113 0.27010 0.27168 0.27594 0.28259 0.28694 0.29294 0.29789 0.33985 0.36256 0.37209 0.40216 0.44012 0.45801 0.48838 0.49335 0.51696 0.53057 0.54082 0.54935 0.55855 0.56763 0.57704 0.59637 0.61588 0.63288 0.64348 0.65594 0.67443 0.90444 0.94150 0.94558 0.97128 0.97544 0.98127 0.99381 1.01012 1.01488 1.02481 1.03091 1.04439 1.06051 1.06649 1.07521 1.08820 1.09812 1.10094 1.10480 1.11243 1.13374 1.21151 1.23621 1.24052 1.25560 1.26942 1.27267 1.30818 1.32145 1.33753 1.34013 1.35431 1.37428 1.38382 1.40206 1.40920 1.43703 1.45793 1.46959 1.48354 1.50076 1.57155 1.57892 1.60001 1.61133 1.62577 1.64932 1.66925 1.67760 1.70273 1.71889 1.74303 1.77245 1.78969 1.80671 1.83933 2.01830 2.02727 2.04226 2.05443 2.05769 2.11276 2.19672 2.27593 2.28269 2.33373 2.34513 2.37591 2.39657 2.44467 2.55304 2.56301 2.58474 2.59829 2.61725 2.64437 2.68778 2.71894 2.72933 2.73716 2.75481 2.78293 2.80564 2.85491 3.06586 3.07968 3.08311 3.09674 3.10001 3.10681 3.12292 3.13506 3.14452 3.14708 3.14824 3.16707 3.18240 3.19297 3.29716 3.30887 3.31731 3.32396 3.33879 3.34492 3.36523 3.67567 3.68622 3.71152 3.72189 3.73440 3.73778 3.76516 3.88871 3.90226 3.91030 3.91848 3.92268 3.93105 3.93815 4.98772 5.00502 5.00781 5.01445 5.01923 5.03912 5.06851 5.33751 5.37820 5.39351 5.40158 5.42641 5.44822 5.46641 5.64886 5.65838 5.66606 5.67390 5.67641 5.70450 5.72782 49.86760 49.87743 49.90269 49.90448 49.92240 49.93477 49.96376 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 -0.762159 0.390551 0.376995 0.432892 -0.658397 0.292067 -0.735156 0.393990 0.395259 0.320791 -0.754494 0.321440 -0.719430 0.303528 0.408002 -0.725852 0.418142 0.305984 -0.795375 0.445436 0.345786 -0.00000 0.1683 -2.9934 2.7041 4.0375 -55.0443 -41.2275 -57.1536 -0.6902 7.6075 5.4896 -3.9025 9.9143 -6.0118 -0.6902 7.6075 5.4896 25.5801 -38.2132 7.7668 18.8899 -28.6856 -7.5846 -26.3651 2.0691 16.7574 -14.9613 -1159.5603 -424.1242 -413.9284 -85.5150 100.9767 40.9199 20.8820 14.9103 16.4019 -291.4431 -216.2515 -148.2100 2.5215 10.7910 2.0144 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronicspectrum 7H2O-solo/ CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3592763 RMSD=2.480e-09 PG=C01 [X(H14O7)] 0 -0.7842883544 1.0591782907 -1.7589113174 0 -0.387755625 1.4190748528 -0.9397841115 0 -1.6889328823 0.8063084454 -1.4846716722 0 2.5746960431 -0.1118309875 0.7779157566 0 -1.2393364919 -0.5108269736 1.3379006914 0 -0.7294684994 -1.1984528036 0.8892359229 0 -3.1517363098 0.0281634108 -0.6181284802 0 -2.5673559813 -0.1967194477 0.139670732 0 -0.7108571791 0.3042581897 1.1991274635 0 -3.7694767601 0.68424537 -0.2725592179 0 2.8092437976 0.8272457879 0.9684092091 0 3.3651748633 1.1057195766 0.2302494209 0 0.2100825828 -1.5284199334 -1.5900585119 0 -0.5738671073 -2.0482455392 -1.3721058417 0 -0.1207170864 -0.6037826444 -1.6731509408 0 1.9939074234 -1.7482262836 0.4922576597 0 1.3311254117 -1.6738210128 -0.2335339539 0 1.4846544607 -2.0073556576 1.2705120415 0 0.2660558158 1.7658134556 0.7348823092 0 1.2191125156 1.529080009 0.8390255471 0 0.1420597492 2.6123711793 1.1807870661 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:-.7843,1.0592,-1.7589;-.3878,1.4191,-.9398;-1.6889,.8063,-1.4847;2.5747,-.1118,.7779;-1.2393,-.5108,1.3379;-.7295,-1.1985,.8892;-3.1517,.0282,-.6181;-2.5674,-.1967,.1397;-.7109,.3043,1.1991;-3.7695,.6842,-.2726;2.8092,.8272,.9684;3.3652,1.1057,.2302;.2101,-1.5284,-1.5901;-.5739,-2.0482,-1.3721;-.1207,-.6038,-1.6732;1.9939,-1.7482,.4923;1.3311,-1.6738,-.2335;1.4847,-2.0074,1.2705;.2661,1.7658,.7349;1.2191,1.5291,.839;.1421,2.6124,1.1808; 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/ CONF35 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 35 385.4810692330 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) -0.0184409260 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978638 0.000000 0.978536 1.538001 0.000000 4.369157 3.751038 4.913330 0.000000 3.501747 3.104442 3.147046 3.875516 0.000000 3.480314 3.211469 3.251934 3.480035 0.966486 0.000000 2.822975 3.110898 1.869813 5.895809 2.788160 3.105498 0.000000 2.891578 2.920047 2.101471 5.182206 1.816055 2.223319 0.983022 0.000000 3.053734 2.433548 2.900252 3.338474 0.981281 1.534444 3.055575 2.195453 0.000000 3.355766 3.524372 2.410971 6.479642 3.228527 3.759783 0.965124 1.546327 3.415466 0.000000 4.517250 3.769916 5.123635 0.986492 4.279949 4.078260 6.220042 5.535624 3.566211 6.696269 0.000000 4.601844 3.943559 5.345522 1.551523 5.004162 4.744426 6.659655 6.074494 4.265572 7.164755 0.965136 0.000000 2.777220 3.077010 3.011366 3.633927 3.421879 2.671804 3.830069 3.532641 3.462138 4.740104 4.341723 4.495200 0.000000 3.138468 3.499121 3.066679 4.276183 3.186007 2.420749 3.394903 3.112493 3.487733 4.345967 5.019153 5.294440 0.965556 0.000000 1.792518 2.168199 2.117353 3.676275 3.213469 2.700007 3.271010 3.072143 3.069656 4.115109 4.196469 4.323977 0.985539 1.543517 0.000000 4.546169 4.213652 4.898695 1.759746 3.563725 2.806531 5.555733 4.830799 3.468156 6.302258 2.743091 3.177110 2.750707 3.187370 3.235797 0.000000 3.777703 3.608233 4.103308 2.238149 3.229433 2.394292 4.810480 4.185602 3.183553 5.619443 3.144016 3.475385 1.765797 2.250675 2.307667 0.985692 0.000000 4.871256 4.486842 5.057608 2.241396 3.108740 2.387894 5.404296 4.579956 3.188875 6.101777 3.143369 3.782822 3.168087 3.350017 3.634885 0.965488 1.548215 0.000000 2.796706 1.830903 3.109510 2.976108 2.795162 3.130778 4.065879 3.497718 1.818248 4.297703 2.720891 3.208569 4.032426 4.437557 3.400471 3.923368 3.728711 4.001086 0.000000 3.314166 2.399644 3.791925 2.129303 3.233275 3.352450 4.845655 4.219576 2.314011 5.180289 1.742937 2.270556 4.033224 4.571776 3.557426 3.385453 3.379572 3.572544 0.987525 0.000000 3.451428 2.490278 3.703926 3.674412 3.418670 3.920069 4.556679 4.039288 2.460729 4.596738 3.216465 3.682661 4.982807 5.362011 4.307860 4.787298 4.667507 4.811703 0.964814 1.565364 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:1.3065,-.4549,-1.6697;.7131,-1.0518,-1.1705;2.0793,-.3514,-1.0783;-2.698,-.057,.0318;.7678,-.0463,1.7661;.3699,.7751,1.4483;3.187,.0201,.3815;2.3986,.0023,.9684;.3477,-.7414,1.2154;3.7158,-.7418,.6485;-2.9241,-.9934,-.1808;-3.2291,-.9802,-1.0963;.1619,1.9662,-.9342;.8203,2.3452,-.3382;.554,1.1099,-1.2245;-2.1525,1.5512,.4933;-1.3067,1.696,.0083;-1.9025,1.5084,1.4249;-.3719,-1.9136,.0263;-1.3267,-1.6825,-.0751;-.3334,-2.8658,.177; 1.5191553 0.8548221 0.7557132 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= 1.64D-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 -535.364677417958 -535.378520705489 -0.013843287530 -535.378585484884 -0.000064779395 -535.378598261225 -0.000012776341 -535.378605249488 -0.000006988263 -535.378605299178 -0.000000049690 -535.378605306358 -0.000000007180 -535.378605306718 -0.000000000360 -535.378605307 8 5.334533947235e+02 -2.036199017448e+03 5.818963207993e+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. PT470.300S Mon Apr 24 14:39:00 2023 -19.12858 -19.12392 -19.12376 -19.12371 -19.12334 -19.12230 -19.11391 -1.02612 -1.01672 -1.01568 -1.00867 -1.00510 -0.99822 -0.99289 -0.54087 -0.53207 -0.52990 -0.52940 -0.52775 -0.52658 -0.51840 -0.43568 -0.42326 -0.41007 -0.39995 -0.39842 -0.38557 -0.37720 -0.33036 -0.32726 -0.32563 -0.32328 -0.32108 -0.31766 -0.31559 0.00248 0.04052 0.04619 0.06448 0.07431 0.08993 0.10865 0.11208 0.12291 0.12954 0.13992 0.14674 0.14992 0.16009 0.16230 0.17366 0.18033 0.18348 0.18931 0.19212 0.20502 0.21283 0.21567 0.22239 0.23132 0.23639 0.24444 0.25919 0.26518 0.26697 0.27127 0.27888 0.28248 0.28998 0.29540 0.32927 0.34637 0.35112 0.38752 0.42539 0.44457 0.46544 0.47781 0.49432 0.49994 0.51364 0.52142 0.53169 0.53840 0.54742 0.55247 0.55976 0.57040 0.58172 0.59112 0.59505 0.60779 0.61653 0.63740 0.64859 0.65684 0.68508 0.69067 0.69636 0.72653 0.73214 0.74826 0.75770 0.77113 0.79272 0.80117 0.81723 0.82176 0.84048 0.85346 0.85934 0.86737 0.87185 0.88523 0.89242 0.90146 0.91848 0.92944 0.93649 0.94213 0.94759 0.95341 0.95846 0.97406 0.97801 0.99447 1.00461 1.01964 1.02575 1.03688 1.04401 1.05309 1.05845 1.07780 1.08237 1.08553 1.10198 1.11420 1.11822 1.14049 1.14653 1.15078 1.16246 1.17987 1.18815 1.20883 1.21439 1.24584 1.25187 1.27361 1.27954 1.28537 1.29770 1.30421 1.31759 1.33551 1.35473 1.36171 1.38705 1.40611 1.41804 1.42782 1.45050 1.47142 1.47705 1.50644 1.52702 1.54506 1.55819 1.56831 1.57675 1.59723 1.59984 1.61161 1.63907 1.64606 1.66275 1.68827 1.72892 1.75647 1.78819 1.82936 1.85426 1.88395 1.92508 1.97682 2.02285 2.05033 2.09690 2.14791 2.21222 2.21785 2.24509 2.28958 2.29632 2.33157 2.64983 2.67140 2.70409 2.72483 2.74642 2.74903 2.77290 2.78477 2.79546 2.82974 2.86535 2.87516 2.89242 2.98422 3.09280 3.09657 3.10360 3.12260 3.14841 3.17215 3.18276 3.19759 3.21573 3.23300 3.25899 3.29316 3.29802 3.31437 3.33681 3.33738 3.35024 3.38486 3.40045 3.41141 3.42148 3.43816 3.45815 3.46635 3.47425 3.48115 3.49067 3.50178 3.52650 3.53082 3.55204 3.56514 3.59599 3.60630 3.62508 3.80488 3.81381 3.82968 3.84284 3.86462 3.92073 3.96088 4.00780 4.01924 4.03237 4.03713 4.04523 4.09679 4.13380 4.13849 4.16729 4.17953 4.20790 4.21485 4.24960 4.27142 4.31032 4.32183 4.33840 4.34826 4.36008 4.36838 4.39396 4.63174 4.64149 4.64204 4.66311 4.66746 4.69430 4.74555 4.82590 4.84440 4.85773 4.86535 4.87669 4.88852 4.90821 5.01293 5.02022 5.03422 5.05059 5.05682 5.07961 5.14460 5.14848 5.15840 5.16595 5.17465 5.18961 5.20813 5.24113 5.27459 5.28052 5.28675 5.28993 5.30297 5.31174 5.31289 5.34064 5.35703 5.37050 5.38115 5.38848 5.40558 5.40759 5.43138 5.43734 5.44973 5.45272 5.46826 5.48135 5.54077 5.56977 5.58116 5.58504 5.58771 5.59934 5.61005 5.61252 5.62619 5.65582 5.67037 5.68876 5.69600 5.72061 5.75114 5.78246 5.79085 5.81537 5.84554 5.89037 5.92326 5.94392 6.92481 6.94687 6.95230 6.96607 6.97666 6.99664 7.01031 7.01284 7.02605 7.02870 7.06255 7.07537 7.08568 7.13695 14.34535 14.37152 14.37548 14.37648 14.38021 14.38875 14.38938 14.39316 14.39642 14.39987 14.40142 14.41216 14.42810 14.43636 14.43968 14.44738 14.45771 14.46783 14.47316 14.48677 14.50205 14.66394 14.67337 14.67461 14.67838 14.68252 14.69353 14.70706 15.05856 15.06108 15.06834 15.07144 15.07431 15.08786 15.09241 50.00027 50.00990 50.02163 50.03011 50.04528 50.05746 50.08322 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 -0.809606 0.406677 0.402195 0.514955 -0.717293 0.295703 -0.771775 0.467012 0.434371 0.290013 -0.820553 0.296488 -0.720429 0.274430 0.449071 -0.766406 0.477210 0.281892 -0.767151 0.485833 0.297364 -0.00000 0.1014 -2.8680 2.5734 3.8546 -54.1131 -40.8435 -56.2745 -0.5324 7.2992 5.1989 -3.7028 9.5668 -5.8641 -0.5324 7.2992 5.1989 24.7913 -37.3362 7.1979 17.7793 -27.5426 -7.5753 -25.5238 2.0965 16.2577 -14.4389 -1144.5487 -421.6828 -405.7592 -81.3248 96.0393 39.9338 18.9973 14.0822 15.9747 -287.2823 -215.5649 -147.1476 2.1302 10.9629 1.7099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3786053 RMSD=7.853e-09 Dipole=-0.3814291,0.7224025,1.2776645 Quadrupole=0.0561095,8.0649935,-8.121103,1.7062784,-3.5335699,1.4959433 PG=C01 [X(H14O7)] 0 -0.7842883544 1.0591782907 -1.7589113174 0 -0.387755625 1.4190748528 -0.9397841115 0 -1.6889328823 0.8063084454 -1.4846716722 0 2.5746960431 -0.1118309875 0.7779157566 0 -1.2393364919 -0.5108269736 1.3379006914 0 -0.7294684994 -1.1984528036 0.8892359229 0 -3.1517363098 0.0281634108 -0.6181284802 0 -2.5673559813 -0.1967194477 0.139670732 0 -0.7108571791 0.3042581897 1.1991274635 0 -3.7694767601 0.68424537 -0.2725592179 0 2.8092437976 0.8272457879 0.9684092091 0 3.3651748633 1.1057195766 0.2302494209 0 0.2100825828 -1.5284199334 -1.5900585119 0 -0.5738671073 -2.0482455392 -1.3721058417 0 -0.1207170864 -0.6037826444 -1.6731509408 0 1.9939074234 -1.7482262836 0.4922576597 0 1.3311254117 -1.6738210128 -0.2335339539 0 1.4846544607 -2.0073556576 1.2705120415 0 0.2660558158 1.7658134556 0.7348823092 0 1.2191125156 1.529080009 0.8390255471 0 0.1420597492 2.6123711793 1.1807870661