Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 8h2O-solo CONF15 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0617,1.353,-1.2869;1.237,1.5402,-.3298;1.4146,2.0992,-1.7811;-1.2883,-1.326,-1.9151;-.6546,-.8878,1.2626;1.432,1.6244,1.3524;.5163,1.8458,1.6274;-1.5007,.5105,-1.5031;-2.1282,1.2335,-1.4029;1.4862,.6638,1.5041;-.6068,.9166,-1.4532;-.9528,-2.2373,-1.9346;-1.2094,-2.5907,-1.0767;-1.5729,-.5849,1.1269;-1.5911,-.2925,.197;-1.2176,1.9755,2.0437;-1.2265,1.9472,3.0052;-1.4213,1.0538,1.7682;1.6461,-1.4231,-1.2593;.7796,-1.7732,-1.5477;1.5757,-.4651,-1.4167;1.1537,-1.1875,1.3799;1.5456,-1.9046,1.8875;1.3908,-1.3558,.4355; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083815/Gau-19358.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083815/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-solo CONF15 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 4 4 5 5 6 6 7 8 8 8 10 12 12 14 14 16 16 19 19 19 22 22 2 3 11 21 6 8 12 14 22 7 10 16 9 11 15 22 13 20 15 18 17 18 20 21 24 23 24 0.9908 0.9621 1.7327 1.8938 1.6956 1.8941 0.9712 0.9764 1.8368 0.9813 0.974 1.7879 0.9625 0.9831 1.8824 1.885 0.9626 1.8348 0.975 1.7663 0.9619 0.9833 0.9779 0.9735 1.7153 0.962 0.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 11 8 2 2 7 4 4 4 9 9 11 6 4 4 13 5 5 15 7 7 17 20 20 21 1 5 5 5 10 10 23 1 1 1 1 1 1 4 6 6 6 8 8 8 8 8 8 10 12 12 12 14 14 14 16 16 16 19 19 19 21 22 22 22 22 22 22 3 11 21 11 21 21 12 7 10 10 9 11 15 11 15 15 22 13 20 20 15 18 18 17 18 18 21 24 24 19 10 23 24 23 24 24 106.5504 108.0978 101.5133 119.9511 127.5754 90.7407 162.3284 100.4778 96.4228 103.3419 145.4899 108.0353 77.7711 106.0944 101.2467 100.0209 161.5396 103.5599 94.8533 99.0124 104.0764 99.015 93.9918 103.8635 93.8829 104.5115 103.9231 99.9944 96.3331 162.4384 91.0072 123.8069 101.7089 128.7174 100.8269 106.241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 14 6 1 8 14 12 19 1 14 6 1 8 14 12 19 2 5 7 11 15 18 20 24 2 5 7 11 15 18 20 24 6 22 16 8 14 16 19 22 6 22 16 8 14 16 19 22 5 1 4 5 6 1 5 2 5 1 4 5 6 1 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.4157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.759 171.8748 172.704 172.3014 171.8719 172.7432 171.9309 177.6777 176.6309 175.2103 187.0349 175.9094 182.3176 184.2678 175.2522 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 11 11 21 21 2 2 2 3 3 3 21 21 21 2 3 11 12 12 12 8 8 2 2 10 10 4 4 9 9 11 11 4 4 13 13 5 5 15 15 15 15 15 18 18 18 2 7 6 6 6 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 14 14 6 6 10 10 10 19 19 19 19 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 21 21 21 8 8 8 12 12 16 16 16 16 14 14 14 14 14 14 19 19 19 19 16 16 16 16 22 22 22 22 22 22 10 10 22 22 22 21 21 22 22 22 22 22 22 7 10 7 10 7 10 4 9 15 4 9 15 4 9 15 19 19 19 9 11 15 13 20 17 18 17 18 5 18 5 18 5 18 21 24 21 24 7 17 7 17 10 23 24 10 23 24 22 22 5 23 24 1 1 5 10 23 5 10 23 105.7129 -150.0953 -25.8661 78.3257 -118.5636 -14.3718 -109.3683 74.1618 -30.5986 126.1691 -50.3008 -155.0612 -8.1472 175.3829 70.6224 54.1191 175.6883 -54.5243 -148.63 40.1913 -56.5091 72.0061 -28.4918 174.4702 69.2991 76.7245 -28.4466 69.3874 168.3251 -145.6632 -46.7254 -37.6898 61.2479 -14.1868 83.4738 -118.2503 -20.5897 24.9551 -79.2435 -79.539 176.2624 76.9303 -143.6302 -23.7257 -17.9554 121.4841 -118.6114 -40.1504 62.252 -40.0613 -176.7227 62.0618 68.7931 -33.1779 -29.3152 -121.2433 101.9905 75.3749 -16.5532 -153.3194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 280 A 272 A 416 280 503.1737849888 24 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= 272 RedAO= T EigKep= 2.12D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 52 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00045 0.00095 0.00129 0.00243 0.00332 0.00502 0.00561 0.00669 0.00878 0.00912 0.00929 0.01154 0.01281 0.01369 0.01499 0.01894 0.02397 0.02658 0.02725 0.02901 0.03461 0.03895 0.04090 0.04199 0.04401 0.04769 0.04869 0.05195 0.05397 0.05463 0.05684 0.05916 0.06015 0.06109 0.06433 0.06660 0.06768 0.06896 0.07180 0.07347 0.07600 0.07994 0.08164 0.08807 0.09865 0.10230 0.10830 0.12844 0.17891 0.42952 0.44024 0.44798 0.47102 0.47322 0.47690 0.49502 0.50204 0.50893 0.51159 0.53170 0.54899 0.55001 0.55082 0.55148 0.60798 -1.39025507e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1.86934 1.82319 3.35107 3.51459 3.30888 3.40031 1.85349 1.84848 3.50072 1.85225 1.84930 3.47699 1.82329 1.85969 3.46442 3.49060 1.82378 3.48513 1.84994 3.36951 1.82372 1.86300 1.85202 1.84788 3.32163 1.82301 1.86708 1.86159 1.89949 1.78893 2.12867 2.21641 1.52491 2.92645 1.82861 1.67570 1.81161 2.19474 1.89519 1.57655 1.86019 2.10179 1.78837 2.88888 1.83356 1.60050 1.90250 1.81931 1.76035 1.74798 1.94591 1.59129 1.83506 1.81753 1.79081 1.67804 2.88920 1.50774 2.21289 1.83433 2.19969 1.78428 1.85967 2.97207 2.98183 2.95621 2.94470 3.02036 2.98288 3.02885 2.95082 3.04804 3.09863 3.06029 3.26059 3.17853 3.18883 3.26494 3.06193 1.79438 -2.65792 -0.57741 1.25347 -2.13121 -0.30033 -1.98156 1.85348 -0.37881 2.08881 -0.35933 -2.59162 -0.21625 -2.66439 1.38651 0.87037 3.00526 -1.02701 2.57082 0.34010 -1.46245 1.96919 0.04576 3.03539 1.19837 1.32942 -0.50760 1.09429 2.88754 -2.84788 -1.05463 -0.80829 0.98496 -0.42959 1.27977 -2.26954 -0.56018 0.47154 -1.46924 -1.37654 2.96587 1.41326 -2.55034 -0.35145 -0.36243 1.95715 -2.12714 -0.55135 1.31352 -0.86444 3.07800 0.96253 1.33015 -0.49692 -0.61978 -2.14608 1.79404 1.21226 -0.31404 -2.65710 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00004 -0.00002 0.00000 -0.00006 -0.00006 -0.00087 0.00006 0.00001 -0.00014 -0.00004 -0.00003 0.00017 -0.00000 0.00001 -0.00019 0.00031 -0.00000 -0.00043 0.00001 -0.00031 -0.00001 -0.00003 -0.00001 0.00000 -0.00027 -0.00001 -0.00000 0.00013 0.00012 -0.00011 -0.00037 0.00019 0.00006 0.00009 -0.00009 -0.00006 0.00004 0.00042 -0.00010 0.00041 -0.00007 -0.00082 0.00018 0.00006 -0.00011 0.00009 0.00022 0.00001 -0.00005 0.00022 -0.00089 -0.00001 0.00001 -0.00006 0.00009 -0.00007 0.00015 -0.00008 0.00022 -0.00012 0.00022 -0.00035 -0.00003 -0.00010 0.00020 0.00034 -0.00029 -0.00000 -0.00014 -0.00005 0.00015 -0.00011 0.00019 -0.00008 0.00004 0.00011 0.00010 -0.00000 0.00022 -0.00009 -0.00008 0.00015 0.00016 0.00013 0.00013 -0.00030 -0.00085 0.00010 -0.00031 -0.00085 0.00010 -0.00042 -0.00096 -0.00001 0.00100 0.00121 0.00087 0.00166 0.00148 0.00116 -0.00074 -0.00099 -0.00011 -0.00009 -0.00009 -0.00007 -0.00013 -0.00013 0.00025 0.00025 -0.00011 -0.00011 0.00003 -0.00005 0.00011 0.00003 0.00023 0.00121 0.00020 0.00118 -0.00011 0.00031 0.00023 -0.00037 0.00005 -0.00003 -0.00169 -0.00179 0.00173 0.00137 0.00160 -0.00075 -0.00081 -0.00013 -0.00000 0.00004 -0.00019 -0.00006 -0.00002 -0.00001 0.00000 -0.00031 0.00010 0.00011 0.00009 0.00001 0.00000 0.00015 -0.00001 0.00002 0.00017 0.00001 0.00005 0.00012 -0.00027 0.00001 -0.00006 -0.00000 -0.00035 0.00000 0.00003 0.00001 0.00001 -0.00004 -0.00000 0.00000 -0.00000 0.00001 -0.00014 -0.00001 0.00008 0.00004 0.00016 -0.00002 -0.00014 -0.00003 -0.00007 0.00000 0.00023 -0.00004 -0.00003 -0.00009 0.00016 -0.00002 -0.00005 0.00023 -0.00000 0.00008 -0.00008 0.00016 -0.00001 0.00001 -0.00003 0.00000 -0.00021 0.00024 0.00009 -0.00005 0.00002 -0.00010 0.00001 0.00005 0.00004 -0.00008 -0.00013 0.00011 -0.00000 0.00010 0.00003 0.00002 0.00002 -0.00019 0.00007 0.00018 0.00021 -0.00009 0.00014 0.00006 -0.00004 -0.00010 -0.00002 -0.00008 -0.00003 -0.00010 -0.00000 0.00021 0.00023 -0.00007 0.00014 0.00017 -0.00016 0.00005 0.00008 0.00007 -0.00002 0.00005 0.00007 0.00020 0.00021 0.00007 -0.00015 0.00001 0.00001 0.00019 0.00018 -0.00027 -0.00020 -0.00020 -0.00013 -0.00030 -0.00023 0.00011 -0.00012 0.00014 -0.00009 -0.00011 -0.00031 -0.00012 -0.00031 -0.00007 -0.00021 -0.00008 0.00001 -0.00012 0.00000 -0.00007 -0.00014 0.00014 0.00018 0.00018 -0.00001 0.00005 0.00001 -0.00009 0.00001 -0.00007 -0.00017 -0.00007 -0.00005 -0.00002 -0.00031 0.00003 0.00005 -0.00078 0.00007 0.00002 0.00002 -0.00005 -0.00002 0.00034 0.00001 0.00006 -0.00007 0.00004 0.00001 -0.00049 0.00001 -0.00066 -0.00001 0.00000 -0.00001 0.00001 -0.00031 -0.00001 -0.00000 0.00013 0.00014 -0.00025 -0.00038 0.00027 0.00010 0.00025 -0.00011 -0.00020 0.00002 0.00034 -0.00010 0.00064 -0.00011 -0.00085 0.00010 0.00022 -0.00013 0.00004 0.00046 0.00001 0.00003 0.00014 -0.00073 -0.00001 0.00002 -0.00010 0.00009 -0.00028 0.00039 0.00001 0.00017 -0.00010 0.00013 -0.00034 0.00001 -0.00006 0.00012 0.00021 -0.00019 -0.00001 -0.00004 -0.00002 0.00017 -0.00008 0.00000 -0.00001 0.00022 0.00032 0.00000 0.00014 0.00028 -0.00012 -0.00018 0.00013 0.00007 0.00010 0.00004 -0.00031 -0.00064 0.00034 -0.00037 -0.00070 0.00027 -0.00058 -0.00091 0.00007 0.00107 0.00119 0.00091 0.00173 0.00168 0.00136 -0.00066 -0.00114 -0.00010 -0.00009 0.00010 0.00011 -0.00040 -0.00033 0.00005 0.00012 -0.00040 -0.00034 0.00015 -0.00016 0.00025 -0.00006 0.00012 0.00091 0.00008 0.00087 -0.00019 0.00011 0.00015 -0.00036 -0.00007 -0.00002 -0.00176 -0.00193 0.00187 0.00155 0.00177 -0.00076 -0.00076 -0.00012 -0.00009 0.00005 -0.00026 -0.00023 -0.00008 1.86928 1.82317 3.35076 3.51462 3.30893 3.39953 1.85356 1.84850 3.50074 1.85220 1.84929 3.47733 1.82330 1.85975 3.46435 3.49064 1.82379 3.48464 1.84995 3.36884 1.82372 1.86300 1.85201 1.84789 3.32132 1.82300 1.86708 1.86172 1.89963 1.78868 2.12828 2.21668 1.52501 2.92670 1.82850 1.67550 1.81163 2.19508 1.89510 1.57719 1.86008 2.10094 1.78847 2.88910 1.83343 1.60054 1.90295 1.81932 1.76037 1.74812 1.94518 1.59128 1.83508 1.81743 1.79091 1.67776 2.88959 1.50774 2.21306 1.83423 2.19981 1.78394 1.85968 2.97200 2.98195 2.95642 2.94452 3.02035 2.98284 3.02883 2.95098 3.04796 3.09863 3.06028 3.26082 3.17885 3.18884 3.26508 3.06221 1.79426 -2.65811 -0.57728 1.25354 -2.13111 -0.30029 -1.98187 1.85284 -0.37847 2.08844 -0.36003 -2.59135 -0.21683 -2.66530 1.38657 0.87144 3.00646 -1.02610 2.57255 0.34178 -1.46108 1.96852 0.04462 3.03530 1.19829 1.32952 -0.50749 1.09389 2.88720 -2.84782 -1.05451 -0.80869 0.98462 -0.42944 1.27961 -2.26929 -0.56024 0.47165 -1.46833 -1.37646 2.96674 1.41307 -2.55024 -0.35130 -0.36279 1.95708 -2.12716 -0.55312 1.31159 -0.86257 3.07955 0.96431 1.32939 -0.49768 -0.61990 -2.14617 1.79409 1.21200 -0.31426 -2.65719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001427 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.314629e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 4 4 5 5 6 6 7 8 8 8 10 12 12 14 14 16 16 19 19 19 22 22 2 3 11 21 6 8 12 14 22 7 10 16 9 11 15 22 13 20 15 18 17 18 20 21 24 23 24 0.9892 0.9648 1.7733 1.8598 1.751 1.7994 0.9808 0.9782 1.8525 0.9802 0.9786 1.8399 0.9648 0.9841 1.8333 1.8471 0.9651 1.8443 0.9789 1.7831 0.9651 0.9859 0.98 0.9779 1.7577 0.9647 0.988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 11 8 2 2 7 4 4 4 9 9 11 6 4 4 13 5 5 15 7 7 17 20 20 21 1 5 5 5 10 10 23 1 1 1 1 1 1 4 6 6 6 8 8 8 8 8 8 10 12 12 12 14 14 14 16 16 16 19 19 19 21 22 22 22 22 22 22 3 11 21 11 21 21 12 7 10 10 9 11 15 11 15 15 22 13 20 20 15 18 18 17 18 18 21 24 24 19 10 23 24 23 24 24 106.6614 108.8327 102.4979 121.9636 126.9908 87.3708 167.6734 104.7717 96.0105 103.7978 125.7494 108.5867 90.3298 106.5811 120.4238 102.466 165.5205 105.0552 91.7019 109.0049 104.2388 100.8605 100.1517 111.4924 91.1744 105.1412 104.1367 102.6061 96.1446 165.5388 86.387 126.7891 105.0992 126.0327 102.2317 106.551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 14 6 1 8 14 12 19 1 14 6 1 8 14 12 2 5 7 11 15 18 20 24 2 5 7 11 15 18 20 6 22 16 8 14 16 19 22 6 22 16 8 14 16 19 5 1 4 5 6 1 5 2 5 1 4 5 6 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.2868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.8463 169.3783 168.719 173.0539 170.9065 173.5405 169.0692 174.6401 177.5383 175.3419 186.8182 182.1164 182.7065 187.067 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 11 11 21 21 2 2 2 3 3 3 21 21 21 2 3 11 12 12 12 8 8 2 2 10 10 4 4 9 9 11 11 4 4 13 13 5 5 15 15 15 15 15 18 18 18 2 7 6 6 6 20 24 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 14 14 6 6 10 10 10 19 19 19 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 21 21 21 8 8 8 12 12 16 16 16 16 14 14 14 14 14 14 19 19 19 19 16 16 16 16 22 22 22 22 22 22 10 10 22 22 22 21 21 22 22 22 22 22 7 10 7 10 7 10 4 9 15 4 9 15 4 9 15 19 19 19 9 11 15 13 20 17 18 17 18 5 18 5 18 5 18 21 24 21 24 7 17 7 17 10 23 24 10 23 24 22 22 5 23 24 1 1 5 10 23 5 10 102.8104 -152.2879 -33.0834 71.8183 -122.1093 -17.2076 -113.535 106.1968 -21.704 119.6802 -20.588 -148.4888 -12.3901 -152.6583 79.441 49.8686 172.1889 -58.8434 147.2969 19.4861 -83.7921 112.826 2.6219 173.9151 68.6618 76.1701 -29.0832 62.6982 165.4437 -163.1713 -60.4258 -46.3113 56.4342 -24.6136 73.3254 -130.0349 -32.096 27.017 -84.1811 -78.8702 169.9317 80.9737 -146.1239 -20.1365 -20.766 112.1365 -121.8762 -31.5902 75.259 -49.5288 176.3566 55.1491 76.212 -28.4715 -35.5109 -122.9614 102.7909 69.4575 -17.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0234815589 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0617,1.353,-1.2869;1.237,1.5402,-.3298;1.4146,2.0992,-1.7811;-1.2883,-1.3261,-1.9151;-.6546,-.8878,1.2626;1.432,1.6244,1.3525;.5163,1.8458,1.6274;-1.5007,.5105,-1.5031;-2.1282,1.2335,-1.4029;1.4861,.6638,1.5041;-.6068,.9166,-1.4532;-.9528,-2.2373,-1.9346;-1.2094,-2.5907,-1.0767;-1.5729,-.5849,1.1269;-1.5911,-.2925,.197;-1.2176,1.9755,2.0437;-1.2265,1.9472,3.0052;-1.4213,1.0538,1.7682;1.6461,-1.4231,-1.2593;.7797,-1.7732,-1.5477;1.5757,-.465,-1.4167;1.1537,-1.1875,1.3799;1.5456,-1.9046,1.8875;1.3908,-1.3558,.4355; 0.000000 0.990785 0.000000 0.962069 1.565340 0.000000 3.618692 4.135887 4.365335 0.000000 3.803583 3.465461 4.740094 3.269760 0.000000 2.678932 1.695631 3.169383 5.175130 3.267014 0.000000 3.005504 2.107930 3.533985 5.085879 2.996127 0.981327 0.000000 2.706061 3.151485 3.331722 1.894134 3.212565 4.242141 3.956190 0.000000 3.194279 3.545404 3.666621 2.742056 3.711622 4.518784 4.068264 0.962530 0.000000 2.905952 2.047784 3.585817 4.831959 2.654959 0.974036 1.533914 4.241253 4.673165 0.000000 1.732711 2.247335 2.364822 2.388962 3.260963 3.539695 3.408057 0.983061 1.554831 3.631813 0.000000 4.167558 4.651884 4.943033 0.971232 3.483102 5.603988 5.614033 2.834908 3.702748 5.117553 3.209106 0.000000 4.555808 4.858708 5.420050 1.519345 2.946164 5.535784 5.474706 3.143893 3.946469 4.951592 3.578520 0.962650 0.000000 4.064863 3.812276 4.958453 3.143871 0.976358 3.736449 3.243985 2.849979 3.164627 3.325520 3.137641 3.533752 3.001824 0.000000 3.456460 3.410919 4.320586 2.370789 1.538503 3.761474 3.325584 1.882380 2.275206 3.477437 2.270190 2.955176 2.655089 0.975014 0.000000 4.083561 3.442085 4.644693 5.155331 3.020871 2.760622 1.787861 3.847947 3.641297 3.053162 3.704444 5.800400 5.530564 2.742743 2.948546 0.000000 4.900071 4.166121 5.468764 5.909919 3.376523 3.146895 2.223944 4.739672 4.555635 3.355398 4.617747 6.479676 6.103642 3.171693 3.610457 0.961935 0.000000 3.948230 3.421235 4.661876 4.387254 2.147897 2.939341 2.097970 3.317093 3.253863 2.945397 3.325610 4.976087 4.628251 1.766281 2.076096 0.983326 1.538272 0.000000 2.837111 3.132519 3.568258 3.008306 3.455442 4.019318 4.505026 3.701407 4.617679 3.466612 3.253802 2.805892 3.090382 4.093678 3.725369 5.537261 6.147910 4.970936 0.000000 3.149760 3.559644 3.931049 2.147416 3.277033 4.514452 4.821566 3.227590 4.185282 3.968815 3.027571 1.834820 2.201507 3.754970 3.294969 5.562372 6.212466 4.881760 0.977933 0.000000 1.893782 2.305880 2.595006 3.031854 3.511671 3.472003 3.965935 3.228512 4.074771 3.132626 2.583319 3.130882 3.520064 4.049397 3.558401 5.072775 5.764041 4.629541 0.973454 1.536910 0.000000 3.684385 3.220364 4.567588 4.103635 1.836782 2.825822 3.109424 4.270998 4.937232 1.885025 3.943793 4.065160 3.686244 2.803814 3.120029 4.008537 4.258316 3.435898 2.695131 3.008977 2.919111 0.000000 4.574151 4.108336 5.431968 4.777608 2.503070 3.571147 3.897734 5.158412 5.845585 2.597517 4.873641 4.578350 4.104580 3.470555 3.910973 4.765969 4.875413 4.191559 3.185082 3.522026 3.604316 0.961964 0.000000 3.226810 2.999331 4.104947 3.564222 2.255430 3.118342 3.526364 3.949940 4.739938 2.286835 3.566680 3.447738 3.251614 3.139351 3.174776 4.526292 4.935893 3.935784 1.715273 2.116779 2.063528 0.988178 1.559997 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.0506,-.9748,1.9045;-.7776,-1.1827,1.402;-.0877,-1.2898,2.803;2.3,1.3319,.257;-.325,.5854,-1.5439;-2.0688,-1.4412,.3338;-2.4321,-.5319,.2696;.7495,1.5728,1.318;.178,2.2133,1.7535;-1.5283,-1.5247,-.4723;.4484,.6878,1.6223;2.9362,.9753,-.3844;2.5421,1.1895,-1.2361;-.4418,1.5153,-1.2703;.0432,1.577,-.4268;-2.8472,1.187,.006;-3.5348,1.1576,-.6661;-2.0223,1.3789,-.4937;1.9196,-1.6273,-.1278;2.3583,-.7591,-.2283;1.3849,-1.5275,.6795;-.186,-1.233,-1.7632;-.0682,-1.6618,-2.6162;.6251,-1.437,-1.2369; 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1.1523244 0.7244266 0.6611229 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 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= 272 RedAO= T EigKep= 2.25D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 -8.36891290e-01 2.26036187e-01 -3.81409861e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000060909 -0.002603256 -0.000836211 0.000448639 0.000670869 0.000389668 0.000982579 0.002029735 -0.001656337 -0.001280392 0.004097707 0.000176723 0.002583067 -0.000943014 0.000659489 0.001770096 0.001844811 0.000331904 -0.001160172 0.000930262 0.000680947 -0.001110369 -0.003346164 0.000255379 -0.001864767 0.001435337 -0.000584763 0.000074434 -0.003374102 0.000575793 0.001917289 0.000868090 -0.000079168 0.001549566 -0.001548608 -0.002241074 -0.001194337 -0.002312107 0.002696163 -0.002014630 -0.000223038 0.001470717 -0.000276314 0.000674130 -0.003531659 0.000159536 0.002459316 -0.001359194 -0.000613176 0.000760913 0.003668821 -0.000785915 -0.002157798 -0.000564604 0.002251047 -0.001495095 -0.000286781 -0.001698776 -0.001004223 -0.001169001 -0.000385004 0.003411046 -0.000518328 -0.001299366 0.002592739 0.000849161 0.001024652 -0.001996136 0.001815011 0.000861403 -0.000771412 -0.000742658 0.004097707 0.001673062 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.845367156492 -611.845368453920 -0.000001297429 -611.845368455349 -0.000000001429 -611.845368468430 -0.000000013081 -611.845368468783 -0.000000000353 -611.845368468795 -0.000000000012 -611.845368469 6 6.097363577790e+02 -2.439462760716e+03 7.213530301184e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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) PT18770S Thu May 4 16:12:33 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.778894 0.409466 0.351964 0.367811 0.387998 -0.730574 0.399305 -0.760398 0.337705 0.352381 0.422904 -0.673453 0.308123 -0.751170 0.384181 -0.754546 0.322527 0.411228 -0.755591 0.402826 0.357878 -0.783823 0.352963 0.419188 0.00000 -19.13130 -19.12966 -19.12748 -19.12360 -19.12128 -19.11510 -19.11455 -19.11398 -1.02936 -1.01938 -1.01550 -1.01400 -1.00894 -0.99990 -0.99604 -0.99130 -0.54770 -0.54227 -0.53548 -0.53104 -0.52953 -0.52415 -0.52112 -0.51890 -0.43576 -0.43491 -0.40758 -0.40519 -0.40163 -0.38802 -0.38554 -0.36912 -0.33207 -0.32850 -0.32719 -0.32324 -0.32014 -0.31893 -0.31673 -0.31396 0.00606 0.04316 0.04932 0.05380 0.07432 0.09500 0.09620 0.10787 0.10851 0.12593 0.13418 0.13963 0.14398 0.15480 0.16117 0.16494 0.16793 0.17654 0.18638 0.19237 0.20091 0.20941 0.21331 0.21785 0.22515 0.23243 0.23897 0.24822 0.24996 0.25557 0.26128 0.26928 0.27500 0.27862 0.28266 0.28625 0.28824 0.29065 0.29831 0.31902 0.35852 0.36554 0.37513 0.42256 0.44252 0.46068 0.47538 0.49935 0.50731 0.51956 0.53492 0.54112 0.55512 0.56163 0.57021 0.58032 0.58648 0.60308 0.62078 0.62438 0.63969 0.64618 0.66930 0.68743 0.89976 0.92210 0.96426 0.96918 0.97909 0.98420 0.99448 1.01373 1.01731 1.03463 1.03969 1.05724 1.05812 1.05949 1.06120 1.06894 1.08218 1.08456 1.08900 1.10492 1.11199 1.11642 1.12624 1.14182 1.22482 1.24474 1.25664 1.28121 1.28477 1.29565 1.30189 1.30878 1.31820 1.33890 1.35825 1.36336 1.38828 1.39768 1.40806 1.42029 1.42389 1.45314 1.47062 1.48879 1.50771 1.52594 1.55210 1.56889 1.57667 1.59633 1.61032 1.62193 1.63251 1.66746 1.68204 1.69813 1.71094 1.73355 1.75505 1.77183 1.78304 1.79223 1.82780 1.85370 2.02771 2.03379 2.04294 2.05094 2.06514 2.18432 2.20786 2.24058 2.28941 2.31116 2.35410 2.36055 2.36982 2.40058 2.43831 2.44637 2.53120 2.54334 2.56633 2.58255 2.58999 2.67680 2.68772 2.70631 2.71712 2.72583 2.72793 2.75138 2.78406 2.80575 2.84105 2.87951 3.06281 3.07125 3.08624 3.09081 3.09702 3.10474 3.12483 3.12865 3.13425 3.14716 3.15327 3.17097 3.17336 3.17984 3.19480 3.20406 3.29663 3.31373 3.31743 3.32164 3.33576 3.34626 3.37312 3.37584 3.68871 3.69827 3.70425 3.72362 3.73155 3.74445 3.75230 3.75770 3.89561 3.90539 3.91486 3.92412 3.93343 3.93942 3.94552 3.95843 5.00141 5.00873 5.01432 5.01669 5.02207 5.03802 5.04742 5.06790 5.35460 5.36302 5.40601 5.43159 5.44310 5.46672 5.48439 5.50473 5.64663 5.65503 5.66320 5.67309 5.68540 5.70265 5.72993 5.76080 49.87262 49.87931 49.90927 49.92431 49.92935 49.93290 49.93937 49.98102 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.752304 0.397065 0.356064 0.390335 0.375023 -0.737480 0.389036 -0.726141 0.345738 0.363673 0.386373 -0.710091 0.310506 -0.750329 0.387373 -0.754318 0.323034 0.409068 -0.747699 0.396038 0.357218 -0.767025 0.354780 0.404064 -0.00000 -2.60479941e-01 5.49589537e-01 1.40467455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6621 1.3969 0.3570 1.5866 -70.5004 -60.2099 -35.8334 3.6889 4.7523 5.2948 -14.9858 -4.6953 19.6811 3.6889 4.7523 5.2948 -67.9997 19.4286 16.3337 9.8978 21.5553 -35.4642 12.3089 -18.9855 9.6969 -2.3198 -1332.9888 -650.3252 -291.7955 -52.2931 69.0791 36.3476 53.1609 1.7127 32.1529 -381.7869 -255.3898 -123.6616 -39.5167 16.7710 24.1269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8453685 7.037E-9 2.269E-5 -3.8550874,0.8483553,3.0067321,-0.7263149,4.1437137,-13.4427761 C01 [X(H16O8)] -0.5487005 0.2830771 0.0917859 -0.000004408 0.000035440 0.000000997 -0.000012600 -0.000022451 -0.000020781 -0.000018465 0.000015146 0.000013125 0.000025685 0.000033905 -0.000052196 0.000003413 -0.000025517 -0.000003265 -0.000016189 0.000016200 0.000053354 0.000029460 -0.000022537 -0.000003702 -0.000032039 -0.000058091 0.000030584 -0.000006302 0.000021404 0.000003100 0.000010367 -0.000029454 -0.000024670 0.000041248 0.000048488 0.000000539 0.000020071 -0.000020277 0.000002753 -0.000012785 0.000011426 -0.000009230 -0.000001735 -0.000004128 0.000009993 -0.000005205 0.000025113 0.000010925 -0.000029778 -0.000017451 0.000013541 0.000001121 -0.000023191 0.000017789 -0.000006800 -0.000033382 -0.000009412 0.000014964 -0.000017829 -0.000024033 0.000007852 0.000032547 -0.000025257 -0.000023799 0.000014806 0.000045172 0.000019618 -0.000000476 -0.000013550 -0.000000214 -0.000000469 -0.000001826 -0.000003480 0.000020778 -0.000013951 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0437,1.3508,-1.2999;1.2172,1.556,-.3479;1.4033,2.0856,-1.8113;-1.2399,-1.3582,-1.9484;-.6624,-.766,1.3557;1.4547,1.596,1.3864;.5919,1.8859,1.7502;-1.5037,.3505,-1.45;-2.1561,.9533,-1.8268;1.4473,.6257,1.5133;-.6398,.8211,-1.4737;-.8954,-2.2493,-2.1706;-1.2869,-2.84,-1.5154;-1.5685,-.4127,1.2506;-1.6235,-.1685,.3042;-1.1518,2.1089,2.2933;-1.2301,2.073,3.2546;-1.3859,1.2032,1.982;1.64,-1.4027,-1.2865;.8047,-1.7886,-1.6239;1.5298,-.4404,-1.4206;1.1402,-1.1916,1.3914;1.5618,-1.8755,1.9254;1.3784,-1.3816,.4515; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization 8h2O-solo CONF15 water EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0437,1.3508,-1.2999;1.2172,1.556,-.3479;1.4033,2.0856,-1.8113;-1.2399,-1.3582,-1.9484;-.6624,-.766,1.3557;1.4547,1.596,1.3864;.5919,1.8859,1.7502;-1.5037,.3505,-1.45;-2.1561,.9533,-1.8268;1.4473,.6257,1.5133;-.6398,.8211,-1.4737;-.8954,-2.2493,-2.1706;-1.2869,-2.84,-1.5154;-1.5685,-.4127,1.2506;-1.6235,-.1685,.3042;-1.1518,2.1089,2.2933;-1.2301,2.073,3.2546;-1.3859,1.2032,1.982;1.64,-1.4027,-1.2865;.8047,-1.7886,-1.6239;1.5298,-.4404,-1.4206;1.1402,-1.1916,1.3914;1.5618,-1.8755,1.9254;1.3784,-1.3816,.4515; Optimization 8h2O-solo CONF15 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/8H2O/8h2O-solo/water/CONF15/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 4 4 5 5 6 6 7 8 8 8 10 12 12 14 14 16 16 19 19 19 22 22 2 3 11 21 6 8 12 14 22 7 10 16 9 11 15 22 13 20 15 18 17 18 20 21 24 23 24 0.9892 0.9648 1.7733 1.8598 1.751 1.7994 0.9808 0.9782 1.8525 0.9802 0.9786 1.8399 0.9648 0.9841 1.8333 1.8471 0.9651 1.8443 0.9789 1.7831 0.9651 0.9859 0.98 0.9779 1.7577 0.9647 0.988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 11 8 2 2 7 4 4 4 9 9 11 6 4 4 13 5 5 15 7 7 17 20 20 21 1 5 5 5 10 10 23 1 1 1 1 1 1 4 6 6 6 8 8 8 8 8 8 10 12 12 12 14 14 14 16 16 16 19 19 19 21 22 22 22 22 22 22 3 11 21 11 21 21 12 7 10 10 9 11 15 11 15 15 22 13 20 20 15 18 18 17 18 18 21 24 24 19 10 23 24 23 24 24 106.6614 108.8327 102.4979 121.9636 126.9908 87.3708 167.6734 104.7717 96.0105 103.7978 125.7494 108.5867 90.3298 106.5811 120.4238 102.466 165.5205 105.0552 91.7019 109.0049 104.2388 100.8605 100.1517 111.4924 91.1744 105.1412 104.1367 102.6061 96.1446 165.5388 86.387 126.7891 105.0992 126.0327 102.2317 106.551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 14 6 1 8 14 12 19 1 14 6 1 8 14 12 19 2 5 7 11 15 18 20 24 2 5 7 11 15 18 20 24 6 22 16 8 14 16 19 22 6 22 16 8 14 16 19 22 5 1 4 5 6 1 5 2 5 1 4 5 6 1 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.2868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.8463 169.3783 168.719 173.0539 170.9065 173.5405 169.0692 174.6401 177.5383 175.3419 186.8182 182.1164 182.7065 187.067 175.4358 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 11 11 21 21 2 2 2 3 3 3 21 21 21 2 3 11 12 12 12 8 8 2 2 10 10 4 4 9 9 11 11 4 4 13 13 5 5 15 15 15 15 15 18 18 18 2 7 6 6 6 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 14 14 6 6 10 10 10 19 19 19 19 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 21 21 21 8 8 8 12 12 16 16 16 16 14 14 14 14 14 14 19 19 19 19 16 16 16 16 22 22 22 22 22 22 10 10 22 22 22 21 21 22 22 22 22 22 22 7 10 7 10 7 10 4 9 15 4 9 15 4 9 15 19 19 19 9 11 15 13 20 17 18 17 18 5 18 5 18 5 18 21 24 21 24 7 17 7 17 10 23 24 10 23 24 22 22 5 23 24 1 1 5 10 23 5 10 23 102.8104 -152.2879 -33.0834 71.8183 -122.1093 -17.2076 -113.535 106.1968 -21.704 119.6802 -20.588 -148.4888 -12.3901 -152.6583 79.441 49.8686 172.1889 -58.8434 147.2969 19.4861 -83.7921 112.826 2.6219 173.9151 68.6618 76.1701 -29.0832 62.6982 165.4437 -163.1713 -60.4258 -46.3113 56.4342 -24.6136 73.3254 -130.0349 -32.096 27.017 -84.1811 -78.8702 169.9317 80.9737 -146.1239 -20.1365 -20.766 112.1365 -121.8762 -31.5902 75.259 -49.5288 176.3566 55.1491 76.212 -28.4715 -35.5109 -122.9614 102.7909 69.4575 -17.993 -152.2408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00025 0.00027 0.00064 0.00067 0.00108 0.00131 0.00136 0.00159 0.00278 0.00393 0.00431 0.00489 0.00511 0.00542 0.00586 0.00633 0.00674 0.00799 0.00821 0.00861 0.00908 0.00942 0.01001 0.01044 0.01067 0.01120 0.01148 0.01192 0.01248 0.01253 0.01365 0.01417 0.01443 0.01464 0.01558 0.01598 0.01670 0.01717 0.01849 0.02053 0.02144 0.03595 0.03858 0.04674 0.04794 0.05030 0.05548 0.05808 0.06109 0.37336 0.38316 0.39962 0.42216 0.42874 0.43040 0.44908 0.45406 0.45514 0.46409 0.47265 0.52659 0.52672 0.52813 0.52821 0.52846 Angle between quadratic step and forces= 78.19 degrees. 1 2 3 0.00345616 0.00002531 0.00000000 0.00001795 0.00000675 0.00000675 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1.86934 1.82319 3.35107 3.51459 3.30888 3.40031 1.85349 1.84848 3.50072 1.85225 1.84930 3.47699 1.82329 1.85969 3.46442 3.49060 1.82378 3.48513 1.84994 3.36951 1.82372 1.86300 1.85202 1.84788 3.32163 1.82301 1.86708 1.86159 1.89949 1.78893 2.12867 2.21641 1.52491 2.92645 1.82861 1.67570 1.81161 2.19474 1.89519 1.57655 1.86019 2.10179 1.78837 2.88888 1.83356 1.60050 1.90250 1.81931 1.76035 1.74798 1.94591 1.59129 1.83506 1.81753 1.79081 1.67804 2.88920 1.50774 2.21289 1.83433 2.19969 1.78428 1.85967 2.97207 2.98183 2.95621 2.94470 3.02036 2.98288 3.02885 2.95082 3.04804 3.09863 3.06029 3.26059 3.17853 3.18883 3.26494 3.06193 1.79438 -2.65792 -0.57741 1.25347 -2.13121 -0.30033 -1.98156 1.85348 -0.37881 2.08881 -0.35933 -2.59162 -0.21625 -2.66439 1.38651 0.87037 3.00526 -1.02701 2.57082 0.34010 -1.46245 1.96919 0.04576 3.03539 1.19837 1.32942 -0.50760 1.09429 2.88754 -2.84788 -1.05463 -0.80829 0.98496 -0.42959 1.27977 -2.26954 -0.56018 0.47154 -1.46924 -1.37654 2.96587 1.41326 -2.55034 -0.35145 -0.36243 1.95715 -2.12714 -0.55135 1.31352 -0.86444 3.07800 0.96253 1.33015 -0.49692 -0.61978 -2.14608 1.79404 1.21226 -0.31404 -2.65710 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00001 -0.00134 0.00036 0.00119 -0.00076 0.00016 -0.00000 0.00050 -0.00013 0.00012 0.00184 0.00007 0.00022 -0.00073 -0.00195 0.00003 -0.00022 0.00007 -0.00158 0.00000 0.00010 -0.00000 -0.00002 -0.00019 -0.00001 0.00000 0.00007 0.00036 -0.00172 -0.00057 0.00207 -0.00047 0.00151 -0.00124 -0.00099 0.00005 -0.00345 -0.00230 0.00921 -0.00045 -0.00181 -0.00022 0.00123 -0.00039 -0.00100 0.00120 -0.00017 0.00044 -0.00020 -0.00139 -0.00022 0.00003 -0.00028 0.00250 -0.00124 0.00167 0.00101 0.00047 0.00105 -0.00206 -0.00045 0.00016 0.00010 -0.00121 0.00037 0.00107 0.00021 0.00050 0.00005 -0.00052 -0.00031 -0.00037 0.00030 0.00048 0.00197 -0.00016 0.00105 0.00138 -0.00256 -0.00292 -0.00213 -0.00249 -0.00118 -0.00154 -0.00567 0.00167 0.00382 -0.00570 0.00164 0.00379 -0.00764 -0.00030 0.00185 0.00638 0.00623 0.00616 0.02501 0.03182 0.02906 -0.02529 -0.02619 0.00065 0.00071 0.00182 0.00188 -0.00385 -0.00340 -0.00175 -0.00130 -0.00309 -0.00264 0.00049 -0.00049 0.00127 0.00028 -0.00045 0.00099 -0.00036 0.00108 -0.00009 -0.00185 0.00028 0.00025 -0.00151 0.00063 -0.00431 -0.00588 0.00439 0.00404 0.00568 -0.00188 -0.00409 -0.00036 -0.00142 0.00183 -0.00068 -0.00174 0.00151 -0.00013 -0.00001 -0.00135 0.00035 0.00119 -0.00076 0.00015 -0.00000 0.00050 -0.00013 0.00012 0.00184 0.00007 0.00022 -0.00073 -0.00194 0.00003 -0.00021 0.00007 -0.00158 0.00000 0.00010 0.00000 -0.00003 -0.00018 -0.00001 0.00000 0.00007 0.00036 -0.00172 -0.00056 0.00207 -0.00047 0.00147 -0.00124 -0.00099 0.00005 -0.00345 -0.00232 0.00920 -0.00046 -0.00181 -0.00022 0.00123 -0.00039 -0.00103 0.00120 -0.00017 0.00044 -0.00020 -0.00139 -0.00022 0.00003 -0.00028 0.00250 -0.00124 0.00168 0.00101 0.00047 0.00105 -0.00205 -0.00045 0.00016 0.00009 -0.00121 0.00037 0.00106 0.00020 0.00050 0.00005 -0.00053 -0.00032 -0.00036 0.00030 0.00048 0.00197 -0.00016 0.00106 0.00137 -0.00255 -0.00292 -0.00213 -0.00249 -0.00117 -0.00154 -0.00565 0.00168 0.00382 -0.00569 0.00164 0.00379 -0.00762 -0.00029 0.00185 0.00637 0.00623 0.00616 0.02502 0.03181 0.02907 -0.02529 -0.02619 0.00065 0.00071 0.00182 0.00188 -0.00386 -0.00341 -0.00175 -0.00130 -0.00309 -0.00265 0.00047 -0.00052 0.00127 0.00028 -0.00045 0.00099 -0.00036 0.00108 -0.00009 -0.00186 0.00028 0.00025 -0.00151 0.00063 -0.00431 -0.00588 0.00439 0.00405 0.00568 -0.00188 -0.00409 -0.00036 -0.00141 0.00183 -0.00069 -0.00174 0.00151 1.86920 1.82318 3.34972 3.51494 3.31007 3.39955 1.85364 1.84847 3.50123 1.85212 1.84942 3.47883 1.82336 1.85991 3.46369 3.48866 1.82381 3.48492 1.85001 3.36793 1.82373 1.86310 1.85202 1.84785 3.32145 1.82301 1.86709 1.86166 1.89985 1.78721 2.12810 2.21848 1.52444 2.92792 1.82737 1.67471 1.81166 2.19129 1.89288 1.58575 1.85973 2.09998 1.78815 2.89011 1.83317 1.59947 1.90370 1.81914 1.76079 1.74778 1.94452 1.59107 1.83509 1.81725 1.79332 1.67680 2.89088 1.50875 2.21336 1.83538 2.19763 1.78383 1.85982 2.97215 2.98062 2.95658 2.94577 3.02056 2.98338 3.02890 2.95029 3.04773 3.09826 3.06059 3.26107 3.18050 3.18868 3.26600 3.06331 1.79183 -2.66084 -0.57954 1.25097 -2.13238 -0.30187 -1.98721 1.85516 -0.37499 2.08313 -0.35769 -2.58783 -0.22387 -2.66468 1.38836 0.87675 3.01149 -1.02085 2.59584 0.37191 -1.43338 1.94390 0.01957 3.03604 1.19909 1.33124 -0.50572 1.09043 2.88413 -2.84962 -1.05593 -0.81138 0.98232 -0.42912 1.27925 -2.26827 -0.55990 0.47108 -1.46825 -1.37690 2.96695 1.41317 -2.55220 -0.35117 -0.36218 1.95564 -2.12651 -0.55566 1.30764 -0.86005 3.08205 0.96821 1.32827 -0.50101 -0.62014 -2.14749 1.79587 1.21157 -0.31578 -2.65560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.019660 0.003478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.735283e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 496.5413221520 24 24 24 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) -0.0225178707 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989210 0.000000 0.964790 1.567363 0.000000 3.601897 4.134146 4.343387 0.000000 3.800472 3.438997 4.735870 3.406003 0.000000 2.728649 1.750982 3.235395 5.206622 3.172080 0.000000 3.129471 2.214011 3.658193 5.249664 2.959989 0.980166 0.000000 2.740829 3.173477 3.404661 1.799365 3.134649 4.283507 4.121893 0.000000 3.267089 3.732176 3.735150 2.489427 3.913448 4.875988 4.606062 0.964844 0.000000 2.933051 2.093433 3.631276 4.810384 2.532283 0.978608 1.541405 4.191060 4.924183 0.000000 1.773310 2.292528 2.426284 2.309763 3.244230 3.628708 3.611688 0.984106 1.562471 3.649136 0.000000 4.180680 4.718564 4.919748 0.980823 3.832594 5.741177 5.889304 2.765515 3.458878 5.227263 3.158835 0.000000 4.800036 5.192118 5.620139 1.544406 3.596496 5.967851 6.043863 3.198494 3.903989 5.353508 3.718094 0.965103 0.000000 4.054447 3.767108 4.944539 3.351943 0.978173 3.632206 3.193818 2.807130 3.417861 3.200336 3.131624 3.940894 3.690814 0.000000 3.463435 3.386559 4.326437 2.576172 1.544740 3.709443 3.349558 1.833294 2.466445 3.394464 2.260161 3.314246 3.249784 0.978948 0.000000 4.278612 3.590856 4.835019 5.479063 3.063225 2.807034 1.839945 4.150650 4.395360 3.092515 4.013875 6.243810 6.246254 2.760243 3.060289 0.000000 5.141506 4.385714 5.709466 6.232486 3.462372 3.305376 2.370212 5.017431 5.285018 3.506446 4.926713 6.944509 6.847898 3.210772 3.726096 0.965073 0.000000 4.086048 3.511301 4.790367 4.693598 2.189384 2.928828 2.105152 3.538282 3.893910 2.929205 3.555960 5.422533 5.346874 1.783065 2.180133 0.985856 1.549290 0.000000 2.817318 3.132646 3.535473 2.955281 3.561974 4.021348 4.597275 3.603223 4.500287 3.462723 3.190247 2.815374 3.268798 4.208512 3.834588 5.739386 6.398395 5.160427 0.000000 3.165066 3.603391 3.924646 2.114408 3.475022 4.576027 4.993146 3.151917 4.040432 4.010433 2.986570 1.844251 2.343487 3.973382 3.498321 5.861950 6.546109 5.172216 0.980046 0.000000 1.859842 2.287754 2.559123 2.965126 3.552408 3.468725 4.042919 3.135018 3.961398 3.122689 2.510192 3.117032 3.701474 4.090925 3.604474 5.242431 5.982599 4.772892 0.977855 1.544284 0.000000 3.703545 3.252775 4.589849 4.104410 1.852504 2.805364 3.146548 4.176309 5.081589 1.847148 3.927879 4.236675 4.130059 2.821952 3.141114 4.118265 4.443848 3.530616 2.732297 3.092020 2.936589 0.000000 4.591292 4.130599 5.447786 4.808647 2.550079 3.514763 3.888426 5.074026 5.991977 2.537526 4.865478 4.791076 4.570009 3.520520 3.960858 4.834723 5.015239 4.262736 3.247455 3.630157 3.640941 0.964698 0.000000 3.262744 3.048701 4.140356 3.551822 2.315492 3.121894 3.603043 3.862970 4.809893 2.271882 3.554110 3.577469 3.619368 3.203383 3.241120 4.688052 5.157133 4.082304 1.757732 2.191356 2.100899 0.988018 1.565203 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1961,-.9584,1.9;-.6669,-1.1641,1.4624;.1321,-1.286,2.8053;2.373,1.3016,.1317;-.5464,.6105,-1.481;-2.0288,-1.4659,.4041;-2.5096,-.6126,.366;.8995,1.5755,1.1275;.7968,2.2517,1.808;-1.5119,-1.4797,-.4268;.6354,.7212,1.5384;3.116,.9506,-.4038;2.9768,1.3072,-1.2898;-.7057,1.5257,-1.1748;-.1298,1.6204,-.3889;-3.1028,1.113,.13;-3.8247,1.1545,-.5092;-2.2923,1.3432,-.3818;1.9423,-1.6015,-.2153;2.4324,-.7607,-.3309;1.4338,-1.4699,.6096;-.2711,-1.1992,-1.766;-.2426,-1.6522,-2.6173;.5804,-1.4051,-1.309; 1.1523244 0.7244266 0.6611229 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= 272 RedAO= T EigKep= 2.25D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.845368468813 -611.845368469 1 6.097363597312e+02 -2.439462766659e+03 7.213530341089e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7300 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369272. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.46D+01 1.28D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.06D+00 1.48D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.20D-02 1.47D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.99D-05 6.03D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 6.90D-08 2.51D-05. 40 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 7.06D-11 6.92D-07. 4 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 4.61D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 404 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.867 0.506 86.455 -0.804 0.418 87.146 82.482 0.223 79.597 -0.863 0.638 82.621 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3198.600S Thu May 4 16:19:14 2023 -19.13130 -19.12966 -19.12748 -19.12360 -19.12128 -19.11510 -19.11455 -19.11398 -1.02936 -1.01938 -1.01550 -1.01400 -1.00894 -0.99990 -0.99604 -0.99130 -0.54770 -0.54227 -0.53548 -0.53104 -0.52953 -0.52415 -0.52112 -0.51890 -0.43576 -0.43491 -0.40758 -0.40519 -0.40163 -0.38802 -0.38554 -0.36912 -0.33207 -0.32850 -0.32719 -0.32324 -0.32014 -0.31893 -0.31673 -0.31396 0.00606 0.04316 0.04932 0.05380 0.07432 0.09500 0.09620 0.10787 0.10851 0.12593 0.13418 0.13963 0.14398 0.15480 0.16117 0.16494 0.16793 0.17654 0.18638 0.19237 0.20091 0.20941 0.21331 0.21785 0.22515 0.23243 0.23897 0.24822 0.24996 0.25557 0.26128 0.26928 0.27500 0.27862 0.28266 0.28625 0.28824 0.29065 0.29831 0.31902 0.35852 0.36554 0.37513 0.42256 0.44252 0.46068 0.47538 0.49935 0.50731 0.51956 0.53492 0.54112 0.55512 0.56163 0.57021 0.58032 0.58648 0.60308 0.62078 0.62438 0.63969 0.64618 0.66930 0.68743 0.89976 0.92210 0.96426 0.96918 0.97909 0.98420 0.99448 1.01373 1.01731 1.03463 1.03969 1.05724 1.05812 1.05949 1.06120 1.06894 1.08218 1.08456 1.08900 1.10492 1.11199 1.11642 1.12624 1.14182 1.22482 1.24474 1.25664 1.28121 1.28477 1.29565 1.30189 1.30878 1.31820 1.33890 1.35825 1.36336 1.38828 1.39768 1.40806 1.42029 1.42389 1.45314 1.47062 1.48879 1.50771 1.52594 1.55210 1.56889 1.57667 1.59633 1.61032 1.62193 1.63251 1.66746 1.68204 1.69813 1.71094 1.73355 1.75505 1.77183 1.78304 1.79223 1.82780 1.85370 2.02771 2.03379 2.04294 2.05094 2.06514 2.18432 2.20786 2.24058 2.28941 2.31116 2.35409 2.36055 2.36982 2.40058 2.43831 2.44637 2.53120 2.54334 2.56633 2.58255 2.58999 2.67680 2.68772 2.70631 2.71712 2.72583 2.72793 2.75138 2.78406 2.80575 2.84105 2.87951 3.06281 3.07125 3.08624 3.09081 3.09702 3.10474 3.12483 3.12865 3.13425 3.14716 3.15327 3.17097 3.17336 3.17984 3.19480 3.20406 3.29663 3.31373 3.31743 3.32164 3.33576 3.34626 3.37312 3.37584 3.68871 3.69827 3.70425 3.72362 3.73155 3.74445 3.75230 3.75770 3.89561 3.90539 3.91486 3.92412 3.93343 3.93942 3.94552 3.95843 5.00141 5.00873 5.01432 5.01669 5.02207 5.03802 5.04742 5.06790 5.35460 5.36302 5.40601 5.43159 5.44310 5.46672 5.48439 5.50473 5.64663 5.65503 5.66320 5.67309 5.68540 5.70265 5.72993 5.76080 49.87262 49.87931 49.90927 49.92431 49.92935 49.93290 49.93937 49.98102 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.752304 0.397065 0.356064 0.390335 0.375023 -0.737480 0.389036 -0.726141 0.345738 0.363673 0.386373 -0.710091 0.310506 -0.750329 0.387373 -0.754318 0.323034 0.409068 -0.747699 0.396038 0.357218 -0.767025 0.354780 0.404064 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O 0.000825 0.015229 0.005970 -0.009250 0.012067 -0.022216 0.005557 -0.008182 -0.00000 -2.60479886e-01 5.49589702e-01 1.40467391e-01 8.98673122e+01 5.06077647e-01 8.64545019e+01 -8.03797412e-01 4.17546523e-01 8.71459144e+01 -9.0446 -0.0011 -0.0008 -0.0002 3.0144 7.6674 29.7854 45.4098 49.8547 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 58 59 60 61 62 63 64 65 66 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8453685 8.917E-10 2.269E-5 0.1958466 0.2160404 -611.6293281 -611.6283839 -611.6968762 -3.8550876,0.8483552,3.0067324,-0.7263154,4.1437134,-13.4427762 C01 [X(H16O8)] -0.5487007 0.283077 0.0917859 -1.0312489 0.0402481 -0.0688391 0.0454875 -0.9012291 -0.0586656 -0.0477393 -0.0085472 -1.1653905 0.39333 -0.0435201 0.069816 -0.0447963 0.3349467 0.0244174 0.084782 0.040257 1.1508038 0.3933849 -0.0569922 0.0047276 -0.0563292 0.3125659 0.0226922 -0.0256829 -0.03412 0.3879151 0.4028305 -0.0860999 0.0305972 -0.1086898 0.9211327 0.1180607 0.0364505 0.0825879 0.3928037 0.7991243 -0.1349053 0.0497653 -0.1447455 0.4660333 -0.0018117 0.1048327 -0.0290188 0.362503 -0.986721 0.1013471 -0.0110639 0.1193286 -1.0295465 -0.0851606 -0.014345 -0.0713619 -1.1996209 0.8228814 -0.1034488 -0.156772 -0.1493373 0.4117761 0.0793166 -0.1530316 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0.2936379 0.0615661 0.3146546 0.4912554 -0.963635 -0.1138747 0.0298327 -0.1277543 -1.0460135 -0.0684661 0.0479163 -0.069996 -1.1841617 0.8011094 0.1685984 0.1218725 0.219582 0.4539238 0.0897786 0.0979028 0.0601237 0.4512976 0.3646798 -0.0111031 -0.0352195 -0.0645447 0.8456324 0.00917 -0.0354651 0.024097 0.4016381 -0.9778409 -0.0702404 0.0544494 -0.0637787 -0.9291336 -0.0490717 0.0110777 0.0016212 -1.1631101 0.3742886 0.0748034 -0.0151609 0.0689481 0.322849 0.0280102 0.0266539 -0.0278449 0.3897523 0.3924859 0.0488038 -0.0869669 0.0543562 0.3449864 0.0195128 -0.097044 0.0362805 1.1232841 86.4061326|-0.013985|89.0275996|0.6219166|1.4809624|88.0339962 -0.000004404 0.000035449 0.000001001 -0.000012603 -0.000022452 -0.000020793 -0.000018468 0.000015138 0.000013131 0.000025683 0.000033914 -0.000052193 0.000003415 -0.000025515 -0.000003264 -0.000016168 0.000016221 0.000053352 0.000029438 -0.000022532 -0.000003695 -0.000032046 -0.000058089 0.000030586 -0.000006299 0.000021400 0.000003102 0.000010364 -0.000029484 -0.000024671 0.000041251 0.000048489 0.000000536 0.000020072 -0.000020284 0.000002749 -0.000012786 0.000011424 -0.000009229 -0.000001737 -0.000004127 0.000009992 -0.000005205 0.000025113 0.000010926 -0.000029773 -0.000017440 0.000013537 0.000001124 -0.000023191 0.000017796 -0.000006803 -0.000033396 -0.000009418 0.000014962 -0.000017829 -0.000024034 0.000007855 0.000032548 -0.000025256 -0.000023799 0.000014805 0.000045174 0.000019616 -0.000000471 -0.000013551 -0.000000213 -0.000000470 -0.000001824 -0.000003479 0.000020779 -0.000013953 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0437,1.3508,-1.2999;1.2172,1.556,-.3479;1.4033,2.0856,-1.8113;-1.2399,-1.3582,-1.9484;-.6624,-.766,1.3557;1.4547,1.596,1.3864;.5919,1.8859,1.7502;-1.5037,.3505,-1.45;-2.1561,.9533,-1.8268;1.4473,.6257,1.5133;-.6398,.8211,-1.4737;-.8954,-2.2493,-2.1706;-1.2869,-2.84,-1.5154;-1.5685,-.4127,1.2506;-1.6235,-.1685,.3042;-1.1518,2.1089,2.2933;-1.2301,2.073,3.2546;-1.3859,1.2032,1.982;1.64,-1.4027,-1.2865;.8047,-1.7886,-1.6239;1.5298,-.4404,-1.4206;1.1402,-1.1916,1.3914;1.5618,-1.8755,1.9254;1.3784,-1.3816,.4515; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0437,1.3508,-1.2999;1.2172,1.556,-.3479;1.4033,2.0856,-1.8113;-1.2399,-1.3582,-1.9484;-.6624,-.766,1.3557;1.4547,1.596,1.3864;.5919,1.8859,1.7502;-1.5037,.3505,-1.45;-2.1561,.9533,-1.8268;1.4473,.6257,1.5133;-.6398,.8211,-1.4737;-.8954,-2.2493,-2.1706;-1.2869,-2.84,-1.5154;-1.5685,-.4127,1.2506;-1.6235,-.1685,.3042;-1.1518,2.1089,2.2933;-1.2301,2.073,3.2546;-1.3859,1.2032,1.982;1.64,-1.4027,-1.2865;.8047,-1.7886,-1.6239;1.5298,-.4404,-1.4206;1.1402,-1.1916,1.3914;1.5618,-1.8755,1.9254;1.3784,-1.3816,.4515; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF15 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 280 A 272 A 272 416 280 40 40 496.5413221520 24 24 24 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) -0.0225178707 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989210 0.000000 0.964790 1.567363 0.000000 3.601897 4.134146 4.343387 0.000000 3.800472 3.438997 4.735870 3.406003 0.000000 2.728649 1.750982 3.235395 5.206622 3.172080 0.000000 3.129471 2.214011 3.658193 5.249664 2.959989 0.980166 0.000000 2.740829 3.173477 3.404661 1.799365 3.134649 4.283507 4.121893 0.000000 3.267089 3.732176 3.735150 2.489427 3.913448 4.875988 4.606062 0.964844 0.000000 2.933051 2.093433 3.631276 4.810384 2.532283 0.978608 1.541405 4.191060 4.924183 0.000000 1.773310 2.292528 2.426284 2.309763 3.244230 3.628708 3.611688 0.984106 1.562471 3.649136 0.000000 4.180680 4.718564 4.919748 0.980823 3.832594 5.741177 5.889304 2.765515 3.458878 5.227263 3.158835 0.000000 4.800036 5.192118 5.620139 1.544406 3.596496 5.967851 6.043863 3.198494 3.903989 5.353508 3.718094 0.965103 0.000000 4.054447 3.767108 4.944539 3.351943 0.978173 3.632206 3.193818 2.807130 3.417861 3.200336 3.131624 3.940894 3.690814 0.000000 3.463435 3.386559 4.326437 2.576172 1.544740 3.709443 3.349558 1.833294 2.466445 3.394464 2.260161 3.314246 3.249784 0.978948 0.000000 4.278612 3.590856 4.835019 5.479063 3.063225 2.807034 1.839945 4.150650 4.395360 3.092515 4.013875 6.243810 6.246254 2.760243 3.060289 0.000000 5.141506 4.385714 5.709466 6.232486 3.462372 3.305376 2.370212 5.017431 5.285018 3.506446 4.926713 6.944509 6.847898 3.210772 3.726096 0.965073 0.000000 4.086048 3.511301 4.790367 4.693598 2.189384 2.928828 2.105152 3.538282 3.893910 2.929205 3.555960 5.422533 5.346874 1.783065 2.180133 0.985856 1.549290 0.000000 2.817318 3.132646 3.535473 2.955281 3.561974 4.021348 4.597275 3.603223 4.500287 3.462723 3.190247 2.815374 3.268798 4.208512 3.834588 5.739386 6.398395 5.160427 0.000000 3.165066 3.603391 3.924646 2.114408 3.475022 4.576027 4.993146 3.151917 4.040432 4.010433 2.986570 1.844251 2.343487 3.973382 3.498321 5.861950 6.546109 5.172216 0.980046 0.000000 1.859842 2.287754 2.559123 2.965126 3.552408 3.468725 4.042919 3.135018 3.961398 3.122689 2.510192 3.117032 3.701474 4.090925 3.604474 5.242431 5.982599 4.772892 0.977855 1.544284 0.000000 3.703545 3.252775 4.589849 4.104410 1.852504 2.805364 3.146548 4.176309 5.081589 1.847148 3.927879 4.236675 4.130059 2.821952 3.141114 4.118265 4.443848 3.530616 2.732297 3.092020 2.936589 0.000000 4.591292 4.130599 5.447786 4.808647 2.550079 3.514763 3.888426 5.074026 5.991977 2.537526 4.865478 4.791076 4.570009 3.520520 3.960858 4.834723 5.015239 4.262736 3.247455 3.630157 3.640941 0.964698 0.000000 3.262744 3.048701 4.140356 3.551822 2.315492 3.121894 3.603043 3.862970 4.809893 2.271882 3.554110 3.577469 3.619368 3.203383 3.241120 4.688052 5.157133 4.082304 1.757732 2.191356 2.100899 0.988018 1.565203 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1961,-.9584,1.9;-.6669,-1.1641,1.4624;.1321,-1.286,2.8053;2.373,1.3016,.1317;-.5464,.6105,-1.481;-2.0288,-1.4659,.4041;-2.5096,-.6126,.366;.8995,1.5755,1.1275;.7968,2.2517,1.808;-1.5119,-1.4797,-.4268;.6354,.7212,1.5384;3.116,.9506,-.4038;2.9768,1.3072,-1.2898;-.7057,1.5257,-1.1748;-.1298,1.6204,-.3889;-3.1028,1.113,.13;-3.8247,1.1545,-.5092;-2.2923,1.3432,-.3818;1.9423,-1.6015,-.2153;2.4324,-.7607,-.3309;1.4338,-1.4699,.6096;-.2711,-1.1992,-1.766;-.2426,-1.6522,-2.6173;.5804,-1.4051,-1.309; 1.1523244 0.7244266 0.6611229 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= 272 RedAO= T EigKep= 2.25D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.845368468803 -611.845368469 1 6.097363568192e+02 -2.439462765802e+03 7.213530361635e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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. PT65.300S Thu May 4 16:19:22 2023 -19.13130 -19.12966 -19.12748 -19.12360 -19.12128 -19.11510 -19.11455 -19.11398 -1.02936 -1.01938 -1.01550 -1.01400 -1.00894 -0.99990 -0.99604 -0.99130 -0.54770 -0.54227 -0.53548 -0.53104 -0.52953 -0.52415 -0.52112 -0.51890 -0.43576 -0.43491 -0.40758 -0.40519 -0.40163 -0.38802 -0.38554 -0.36912 -0.33207 -0.32850 -0.32719 -0.32324 -0.32014 -0.31893 -0.31673 -0.31396 0.00606 0.04316 0.04932 0.05380 0.07432 0.09500 0.09620 0.10787 0.10851 0.12593 0.13418 0.13963 0.14398 0.15480 0.16117 0.16494 0.16793 0.17654 0.18638 0.19237 0.20091 0.20941 0.21331 0.21785 0.22515 0.23243 0.23897 0.24822 0.24996 0.25557 0.26128 0.26928 0.27500 0.27862 0.28266 0.28625 0.28824 0.29065 0.29831 0.31902 0.35852 0.36554 0.37513 0.42256 0.44252 0.46068 0.47538 0.49935 0.50731 0.51956 0.53492 0.54112 0.55512 0.56163 0.57021 0.58032 0.58648 0.60308 0.62078 0.62438 0.63969 0.64618 0.66930 0.68743 0.89976 0.92210 0.96426 0.96918 0.97909 0.98421 0.99448 1.01373 1.01731 1.03463 1.03969 1.05724 1.05812 1.05949 1.06120 1.06894 1.08218 1.08456 1.08900 1.10492 1.11199 1.11642 1.12624 1.14182 1.22482 1.24474 1.25664 1.28121 1.28477 1.29565 1.30189 1.30878 1.31820 1.33890 1.35825 1.36336 1.38828 1.39768 1.40806 1.42029 1.42389 1.45314 1.47062 1.48879 1.50771 1.52594 1.55210 1.56889 1.57667 1.59633 1.61032 1.62193 1.63251 1.66746 1.68204 1.69813 1.71094 1.73355 1.75505 1.77183 1.78304 1.79223 1.82780 1.85370 2.02771 2.03379 2.04294 2.05094 2.06514 2.18432 2.20786 2.24058 2.28941 2.31116 2.35410 2.36055 2.36982 2.40058 2.43831 2.44637 2.53120 2.54334 2.56633 2.58255 2.58999 2.67680 2.68772 2.70631 2.71712 2.72583 2.72793 2.75138 2.78406 2.80575 2.84105 2.87951 3.06281 3.07125 3.08624 3.09081 3.09702 3.10474 3.12483 3.12865 3.13425 3.14716 3.15327 3.17097 3.17336 3.17984 3.19480 3.20406 3.29663 3.31373 3.31743 3.32164 3.33576 3.34626 3.37312 3.37584 3.68871 3.69827 3.70425 3.72362 3.73155 3.74445 3.75230 3.75770 3.89561 3.90539 3.91486 3.92412 3.93343 3.93942 3.94552 3.95843 5.00141 5.00873 5.01432 5.01669 5.02207 5.03802 5.04742 5.06790 5.35460 5.36302 5.40601 5.43159 5.44310 5.46672 5.48439 5.50473 5.64663 5.65503 5.66320 5.67309 5.68540 5.70265 5.72993 5.76080 49.87262 49.87931 49.90927 49.92431 49.92935 49.93290 49.93937 49.98102 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.752304 0.397065 0.356064 0.390335 0.375023 -0.737480 0.389036 -0.726141 0.345738 0.363673 0.386373 -0.710091 0.310506 -0.750329 0.387373 -0.754318 0.323034 0.409068 -0.747699 0.396038 0.357218 -0.767025 0.354780 0.404064 0.00000 -0.6621 1.3969 0.3570 1.5866 -70.5004 -60.2099 -35.8334 3.6889 4.7523 5.2948 -14.9858 -4.6953 19.6811 3.6889 4.7523 5.2948 -67.9997 19.4286 16.3337 9.8978 21.5553 -35.4642 12.3089 -18.9855 9.6969 -2.3198 -1332.9888 -650.3252 -291.7955 -52.2931 69.0791 36.3476 53.1609 1.7127 32.1528 -381.7869 -255.3898 -123.6616 -39.5167 16.7710 24.1269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8453685 RMSD=8.698e-10 Dipole=-0.5487005,0.2830772,0.0917858 Quadrupole=-3.8550875,0.848356,3.0067316,-0.7263147,4.143714,-13.4427757 PG=C01[X(H16O8)] 0 1.0436736834 1.350767655 -1.2999366176 0 1.2171936498 1.5559907228 -0.3479335515 0 1.4032939144 2.0855985964 -1.8113225804 0 -1.2398809623 -1.3582162141 -1.9483547046 0 -0.6624057589 -0.7659735894 1.3556770675 0 1.4546759362 1.5960414663 1.3864068532 0 0.5919063548 1.8859350913 1.7501602422 0 -1.5036991812 0.3505079043 -1.4499809106 0 -2.1560599387 0.9532959907 -1.8268034599 0 1.4472873729 0.625720542 1.5132803236 0 -0.6397501541 0.8211382025 -1.4737378796 0 -0.8953776826 -2.2492569494 -2.1705635003 0 -1.2869277295 -2.8399602701 -1.5154442392 0 -1.568483316 -0.4126873451 1.2506327712 0 -1.6235033428 -0.1685141257 0.3042230684 0 -1.1518480753 2.1088507771 2.2933230028 0 -1.2300980884 2.0730438754 3.2545520149 0 -1.385919129 1.2032019056 1.9819976711 0 1.6399947677 -1.4026852804 -1.2865200954 0 0.804674758 -1.7885935005 -1.623869768 0 1.5297806492 -0.4403616788 -1.4206329864 0 1.1401783124 -1.1916339075 1.3913685842 0 1.5618469689 -1.8754967206 1.9253809206 0 1.3784249636 -1.3816051942 0.4515129588 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0437,1.3508,-1.2999;1.2172,1.556,-.3479;1.4033,2.0856,-1.8113;-1.2399,-1.3582,-1.9484;-.6624,-.766,1.3557;1.4547,1.596,1.3864;.5919,1.8859,1.7502;-1.5037,.3505,-1.45;-2.1561,.9533,-1.8268;1.4473,.6257,1.5133;-.6398,.8211,-1.4737;-.8954,-2.2493,-2.1706;-1.2869,-2.84,-1.5154;-1.5685,-.4127,1.2506;-1.6235,-.1685,.3042;-1.1518,2.1089,2.2933;-1.2301,2.073,3.2546;-1.3859,1.2032,1.982;1.64,-1.4027,-1.2865;.8047,-1.7886,-1.6239;1.5298,-.4404,-1.4206;1.1402,-1.1916,1.3914;1.5618,-1.8755,1.9254;1.3784,-1.3816,.4515; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF15 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 280 A 272 A 272 416 280 40 40 496.5413221520 24 24 24 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) -0.0225178707 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989210 0.000000 0.964790 1.567363 0.000000 3.601897 4.134146 4.343387 0.000000 3.800472 3.438997 4.735870 3.406003 0.000000 2.728649 1.750982 3.235395 5.206622 3.172080 0.000000 3.129471 2.214011 3.658193 5.249664 2.959989 0.980166 0.000000 2.740829 3.173477 3.404661 1.799365 3.134649 4.283507 4.121893 0.000000 3.267089 3.732176 3.735150 2.489427 3.913448 4.875988 4.606062 0.964844 0.000000 2.933051 2.093433 3.631276 4.810384 2.532283 0.978608 1.541405 4.191060 4.924183 0.000000 1.773310 2.292528 2.426284 2.309763 3.244230 3.628708 3.611688 0.984106 1.562471 3.649136 0.000000 4.180680 4.718564 4.919748 0.980823 3.832594 5.741177 5.889304 2.765515 3.458878 5.227263 3.158835 0.000000 4.800036 5.192118 5.620139 1.544406 3.596496 5.967851 6.043863 3.198494 3.903989 5.353508 3.718094 0.965103 0.000000 4.054447 3.767108 4.944539 3.351943 0.978173 3.632206 3.193818 2.807130 3.417861 3.200336 3.131624 3.940894 3.690814 0.000000 3.463435 3.386559 4.326437 2.576172 1.544740 3.709443 3.349558 1.833294 2.466445 3.394464 2.260161 3.314246 3.249784 0.978948 0.000000 4.278612 3.590856 4.835019 5.479063 3.063225 2.807034 1.839945 4.150650 4.395360 3.092515 4.013875 6.243810 6.246254 2.760243 3.060289 0.000000 5.141506 4.385714 5.709466 6.232486 3.462372 3.305376 2.370212 5.017431 5.285018 3.506446 4.926713 6.944509 6.847898 3.210772 3.726096 0.965073 0.000000 4.086048 3.511301 4.790367 4.693598 2.189384 2.928828 2.105152 3.538282 3.893910 2.929205 3.555960 5.422533 5.346874 1.783065 2.180133 0.985856 1.549290 0.000000 2.817318 3.132646 3.535473 2.955281 3.561974 4.021348 4.597275 3.603223 4.500287 3.462723 3.190247 2.815374 3.268798 4.208512 3.834588 5.739386 6.398395 5.160427 0.000000 3.165066 3.603391 3.924646 2.114408 3.475022 4.576027 4.993146 3.151917 4.040432 4.010433 2.986570 1.844251 2.343487 3.973382 3.498321 5.861950 6.546109 5.172216 0.980046 0.000000 1.859842 2.287754 2.559123 2.965126 3.552408 3.468725 4.042919 3.135018 3.961398 3.122689 2.510192 3.117032 3.701474 4.090925 3.604474 5.242431 5.982599 4.772892 0.977855 1.544284 0.000000 3.703545 3.252775 4.589849 4.104410 1.852504 2.805364 3.146548 4.176309 5.081589 1.847148 3.927879 4.236675 4.130059 2.821952 3.141114 4.118265 4.443848 3.530616 2.732297 3.092020 2.936589 0.000000 4.591292 4.130599 5.447786 4.808647 2.550079 3.514763 3.888426 5.074026 5.991977 2.537526 4.865478 4.791076 4.570009 3.520520 3.960858 4.834723 5.015239 4.262736 3.247455 3.630157 3.640941 0.964698 0.000000 3.262744 3.048701 4.140356 3.551822 2.315492 3.121894 3.603043 3.862970 4.809893 2.271882 3.554110 3.577469 3.619368 3.203383 3.241120 4.688052 5.157133 4.082304 1.757732 2.191356 2.100899 0.988018 1.565203 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1961,-.9584,1.9;-.6669,-1.1641,1.4624;.1321,-1.286,2.8053;2.373,1.3016,.1317;-.5464,.6105,-1.481;-2.0288,-1.4659,.4041;-2.5096,-.6126,.366;.8995,1.5755,1.1275;.7968,2.2517,1.808;-1.5119,-1.4797,-.4268;.6354,.7212,1.5384;3.116,.9506,-.4038;2.9768,1.3072,-1.2898;-.7057,1.5257,-1.1748;-.1298,1.6204,-.3889;-3.1028,1.113,.13;-3.8247,1.1545,-.5092;-2.2923,1.3432,-.3818;1.9423,-1.6015,-.2153;2.4324,-.7607,-.3309;1.4338,-1.4699,.6096;-.2711,-1.1992,-1.766;-.2426,-1.6522,-2.6173;.5804,-1.4051,-1.309; 1.1523244 0.7244266 0.6611229 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= 272 RedAO= T EigKep= 2.25D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.845368468803 -611.845368469 1 6.097363568192e+02 -2.439462765802e+03 7.213530361635e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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 7.8037 158.88 0.0360 0.000 40 41 0.68492 -611.558585984 2 Singlet-A 7.9079 156.78 0.0473 0.000 38 41 -0.13321 39 41 0.67333 3 Singlet-A 7.9679 155.61 0.0307 0.000 37 41 -0.30115 38 41 0.59979 39 41 0.12109 4 Singlet-A 8.0136 154.72 0.0308 0.000 34 41 -0.12159 36 41 0.11174 37 41 0.57746 37 42 0.14088 38 41 0.29101 5 Singlet-A 8.0380 154.25 0.0235 0.000 35 41 0.16258 36 41 0.63705 36 42 -0.13892 6 Singlet-A 8.1290 152.52 0.0631 0.000 34 41 -0.16732 34 43 0.10842 35 41 0.63756 36 41 -0.17065 7 Singlet-A 8.1811 151.55 0.1765 0.000 33 41 0.13569 34 41 0.63448 35 41 0.17160 35 43 0.11579 8 Singlet-A 8.2528 150.23 0.1499 0.000 33 41 0.66505 33 43 -0.10437 34 41 -0.12195 9 Singlet-A 8.8614 139.92 0.0324 0.000 37 41 0.17799 37 42 -0.36769 37 44 0.18584 37 45 -0.11920 38 42 -0.12471 40 42 0.45073 40 44 -0.12230 10 Singlet-A 8.9601 138.37 0.0017 0.000 36 41 0.13273 36 42 0.11655 37 42 0.34996 38 42 0.11210 39 42 -0.24470 40 42 0.43361 11 Singlet-A 8.9922 137.88 0.0326 0.000 36 41 -0.10489 36 42 -0.26075 37 42 0.22620 39 42 0.45415 40 42 0.20105 40 43 0.18151 12 Singlet-A 9.0602 136.84 0.0077 0.000 32 41 0.11034 38 42 0.46248 39 42 0.22847 39 43 0.11468 40 43 -0.35194 13 Singlet-A 9.0996 136.25 0.0139 0.000 37 42 -0.17864 38 42 0.40464 39 43 -0.10058 40 43 0.42265 40 44 0.19353 14 Singlet-A 9.1348 135.73 0.0063 0.000 32 41 0.13688 36 42 0.33772 38 42 -0.17331 39 42 0.25629 39 43 0.39566 40 42 -0.10523 40 43 0.18090 15 Singlet-A 9.1374 135.69 0.0118 0.000 35 43 0.13181 36 42 -0.33220 36 43 0.18363 37 42 -0.11145 39 42 -0.19751 39 43 0.42468 40 43 0.16350 16 Singlet-A 9.1823 135.02 0.0316 0.000 34 43 0.18049 35 43 0.27570 37 43 -0.19099 38 43 0.38152 39 43 -0.25587 40 43 0.21389 40 44 -0.14921 17 Singlet-A 9.1965 134.82 0.0096 0.000 32 41 -0.11042 34 43 0.19362 35 42 0.16120 35 43 0.20179 35 44 0.13890 37 43 -0.12858 39 44 0.16713 40 42 0.10253 40 44 0.48686 18 Singlet-A 9.2403 134.18 0.0476 0.000 32 41 0.25687 33 44 -0.10046 34 43 -0.17710 34 44 0.11055 35 44 -0.11283 38 43 0.27903 39 44 -0.21774 40 43 -0.12136 40 44 0.36625 19 Singlet-A 9.2548 133.97 0.0195 0.000 32 41 -0.19192 33 42 -0.11552 33 44 -0.15993 34 41 -0.10838 34 43 -0.23897 34 44 0.18350 35 43 0.37514 35 44 -0.15120 36 42 0.11784 37 43 0.12033 37 44 -0.12244 38 43 -0.21301 39 43 -0.10636 20 Singlet-A 9.2846 133.54 0.0084 0.000 32 41 -0.29734 34 42 -0.15989 34 43 -0.17647 35 43 -0.10084 38 43 0.41201 39 44 0.34045 PT2976.600S Thu May 4 16:25:35 2023 -19.13130 -19.12966 -19.12748 -19.12360 -19.12128 -19.11510 -19.11455 -19.11398 -1.02936 -1.01938 -1.01550 -1.01400 -1.00894 -0.99990 -0.99604 -0.99130 -0.54770 -0.54227 -0.53548 -0.53104 -0.52953 -0.52415 -0.52112 -0.51890 -0.43576 -0.43491 -0.40758 -0.40519 -0.40163 -0.38802 -0.38554 -0.36912 -0.33207 -0.32850 -0.32719 -0.32324 -0.32014 -0.31893 -0.31673 -0.31396 0.00606 0.04316 0.04932 0.05380 0.07432 0.09500 0.09620 0.10787 0.10851 0.12593 0.13418 0.13963 0.14398 0.15480 0.16117 0.16494 0.16793 0.17654 0.18638 0.19237 0.20091 0.20941 0.21331 0.21785 0.22515 0.23243 0.23897 0.24822 0.24996 0.25557 0.26128 0.26928 0.27500 0.27862 0.28266 0.28625 0.28824 0.29065 0.29831 0.31902 0.35852 0.36554 0.37513 0.42256 0.44252 0.46068 0.47538 0.49935 0.50731 0.51956 0.53492 0.54112 0.55512 0.56163 0.57021 0.58032 0.58648 0.60308 0.62078 0.62438 0.63969 0.64618 0.66930 0.68743 0.89976 0.92210 0.96426 0.96918 0.97909 0.98421 0.99448 1.01373 1.01731 1.03463 1.03969 1.05724 1.05812 1.05949 1.06120 1.06894 1.08218 1.08456 1.08900 1.10492 1.11199 1.11642 1.12624 1.14182 1.22482 1.24474 1.25664 1.28121 1.28477 1.29565 1.30189 1.30878 1.31820 1.33890 1.35825 1.36336 1.38828 1.39768 1.40806 1.42029 1.42389 1.45314 1.47062 1.48879 1.50771 1.52594 1.55210 1.56889 1.57667 1.59633 1.61032 1.62193 1.63251 1.66746 1.68204 1.69813 1.71094 1.73355 1.75505 1.77183 1.78304 1.79223 1.82780 1.85370 2.02771 2.03379 2.04294 2.05094 2.06514 2.18432 2.20786 2.24058 2.28941 2.31116 2.35410 2.36055 2.36982 2.40058 2.43831 2.44637 2.53120 2.54334 2.56633 2.58255 2.58999 2.67680 2.68772 2.70631 2.71712 2.72583 2.72793 2.75138 2.78406 2.80575 2.84105 2.87951 3.06281 3.07125 3.08624 3.09081 3.09702 3.10474 3.12483 3.12865 3.13425 3.14716 3.15327 3.17097 3.17336 3.17984 3.19480 3.20406 3.29663 3.31373 3.31743 3.32164 3.33576 3.34626 3.37312 3.37584 3.68871 3.69827 3.70425 3.72362 3.73155 3.74445 3.75230 3.75770 3.89561 3.90539 3.91486 3.92412 3.93343 3.93942 3.94552 3.95843 5.00141 5.00873 5.01432 5.01669 5.02207 5.03802 5.04742 5.06790 5.35460 5.36302 5.40601 5.43159 5.44310 5.46672 5.48439 5.50473 5.64663 5.65503 5.66320 5.67309 5.68540 5.70265 5.72993 5.76080 49.87262 49.87931 49.90927 49.92431 49.92935 49.93290 49.93937 49.98102 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.752304 0.397065 0.356064 0.390335 0.375023 -0.737480 0.389036 -0.726141 0.345738 0.363673 0.386373 -0.710091 0.310506 -0.750329 0.387373 -0.754318 0.323034 0.409068 -0.747699 0.396038 0.357218 -0.767025 0.354780 0.404064 -0.00000 -0.6621 1.3969 0.3570 1.5866 -70.5004 -60.2099 -35.8334 3.6889 4.7523 5.2948 -14.9858 -4.6953 19.6811 3.6889 4.7523 5.2948 -67.9997 19.4286 16.3337 9.8978 21.5553 -35.4642 12.3089 -18.9855 9.6969 -2.3198 -1332.9888 -650.3252 -291.7955 -52.2931 69.0791 36.3476 53.1609 1.7127 32.1528 -381.7869 -255.3898 -123.6616 -39.5167 16.7710 24.1269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8453685 RMSD=8.698e-10 PG=C01 [X(H16O8)] 0 1.0436736834 1.350767655 -1.2999366176 0 1.2171936498 1.5559907228 -0.3479335515 0 1.4032939144 2.0855985964 -1.8113225804 0 -1.2398809623 -1.3582162141 -1.9483547046 0 -0.6624057589 -0.7659735894 1.3556770675 0 1.4546759362 1.5960414663 1.3864068532 0 0.5919063548 1.8859350913 1.7501602422 0 -1.5036991812 0.3505079043 -1.4499809106 0 -2.1560599387 0.9532959907 -1.8268034599 0 1.4472873729 0.625720542 1.5132803236 0 -0.6397501541 0.8211382025 -1.4737378796 0 -0.8953776826 -2.2492569494 -2.1705635003 0 -1.2869277295 -2.8399602701 -1.5154442392 0 -1.568483316 -0.4126873451 1.2506327712 0 -1.6235033428 -0.1685141257 0.3042230684 0 -1.1518480753 2.1088507771 2.2933230028 0 -1.2300980884 2.0730438754 3.2545520149 0 -1.385919129 1.2032019056 1.9819976711 0 1.6399947677 -1.4026852804 -1.2865200954 0 0.804674758 -1.7885935005 -1.623869768 0 1.5297806492 -0.4403616788 -1.4206329864 0 1.1401783124 -1.1916339075 1.3913685842 0 1.5618469689 -1.8754967206 1.9253809206 0 1.3784249636 -1.3816051942 0.4515129588 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0437,1.3508,-1.2999;1.2172,1.556,-.3479;1.4033,2.0856,-1.8113;-1.2399,-1.3582,-1.9484;-.6624,-.766,1.3557;1.4547,1.596,1.3864;.5919,1.8859,1.7502;-1.5037,.3505,-1.45;-2.1561,.9533,-1.8268;1.4473,.6257,1.5133;-.6398,.8211,-1.4737;-.8954,-2.2493,-2.1706;-1.2869,-2.84,-1.5154;-1.5685,-.4127,1.2506;-1.6235,-.1685,.3042;-1.1518,2.1089,2.2933;-1.2301,2.073,3.2546;-1.3859,1.2032,1.982;1.64,-1.4027,-1.2865;.8047,-1.7886,-1.6239;1.5298,-.4404,-1.4206;1.1402,-1.1916,1.3914;1.5618,-1.8755,1.9254;1.3784,-1.3816,.4515; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF15 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 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 504 A 456 A 456 640 504 40 40 496.5413221520 24 24 24 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) -0.0225178707 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989210 0.000000 0.964790 1.567363 0.000000 3.601897 4.134146 4.343387 0.000000 3.800472 3.438997 4.735870 3.406003 0.000000 2.728649 1.750982 3.235395 5.206622 3.172080 0.000000 3.129471 2.214011 3.658193 5.249664 2.959989 0.980166 0.000000 2.740829 3.173477 3.404661 1.799365 3.134649 4.283507 4.121893 0.000000 3.267089 3.732176 3.735150 2.489427 3.913448 4.875988 4.606062 0.964844 0.000000 2.933051 2.093433 3.631276 4.810384 2.532283 0.978608 1.541405 4.191060 4.924183 0.000000 1.773310 2.292528 2.426284 2.309763 3.244230 3.628708 3.611688 0.984106 1.562471 3.649136 0.000000 4.180680 4.718564 4.919748 0.980823 3.832594 5.741177 5.889304 2.765515 3.458878 5.227263 3.158835 0.000000 4.800036 5.192118 5.620139 1.544406 3.596496 5.967851 6.043863 3.198494 3.903989 5.353508 3.718094 0.965103 0.000000 4.054447 3.767108 4.944539 3.351943 0.978173 3.632206 3.193818 2.807130 3.417861 3.200336 3.131624 3.940894 3.690814 0.000000 3.463435 3.386559 4.326437 2.576172 1.544740 3.709443 3.349558 1.833294 2.466445 3.394464 2.260161 3.314246 3.249784 0.978948 0.000000 4.278612 3.590856 4.835019 5.479063 3.063225 2.807034 1.839945 4.150650 4.395360 3.092515 4.013875 6.243810 6.246254 2.760243 3.060289 0.000000 5.141506 4.385714 5.709466 6.232486 3.462372 3.305376 2.370212 5.017431 5.285018 3.506446 4.926713 6.944509 6.847898 3.210772 3.726096 0.965073 0.000000 4.086048 3.511301 4.790367 4.693598 2.189384 2.928828 2.105152 3.538282 3.893910 2.929205 3.555960 5.422533 5.346874 1.783065 2.180133 0.985856 1.549290 0.000000 2.817318 3.132646 3.535473 2.955281 3.561974 4.021348 4.597275 3.603223 4.500287 3.462723 3.190247 2.815374 3.268798 4.208512 3.834588 5.739386 6.398395 5.160427 0.000000 3.165066 3.603391 3.924646 2.114408 3.475022 4.576027 4.993146 3.151917 4.040432 4.010433 2.986570 1.844251 2.343487 3.973382 3.498321 5.861950 6.546109 5.172216 0.980046 0.000000 1.859842 2.287754 2.559123 2.965126 3.552408 3.468725 4.042919 3.135018 3.961398 3.122689 2.510192 3.117032 3.701474 4.090925 3.604474 5.242431 5.982599 4.772892 0.977855 1.544284 0.000000 3.703545 3.252775 4.589849 4.104410 1.852504 2.805364 3.146548 4.176309 5.081589 1.847148 3.927879 4.236675 4.130059 2.821952 3.141114 4.118265 4.443848 3.530616 2.732297 3.092020 2.936589 0.000000 4.591292 4.130599 5.447786 4.808647 2.550079 3.514763 3.888426 5.074026 5.991977 2.537526 4.865478 4.791076 4.570009 3.520520 3.960858 4.834723 5.015239 4.262736 3.247455 3.630157 3.640941 0.964698 0.000000 3.262744 3.048701 4.140356 3.551822 2.315492 3.121894 3.603043 3.862970 4.809893 2.271882 3.554110 3.577469 3.619368 3.203383 3.241120 4.688052 5.157133 4.082304 1.757732 2.191356 2.100899 0.988018 1.565203 0.000000 H16O8 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 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1961,-.9584,1.9;-.6669,-1.1641,1.4624;.1321,-1.286,2.8053;2.373,1.3016,.1317;-.5464,.6105,-1.481;-2.0288,-1.4659,.4041;-2.5096,-.6126,.366;.8995,1.5755,1.1275;.7968,2.2517,1.808;-1.5119,-1.4797,-.4268;.6354,.7212,1.5384;3.116,.9506,-.4038;2.9768,1.3072,-1.2898;-.7057,1.5257,-1.1748;-.1298,1.6204,-.3889;-3.1028,1.113,.13;-3.8247,1.1545,-.5092;-2.2923,1.3432,-.3818;1.9423,-1.6015,-.2153;2.4324,-.7607,-.3309;1.4338,-1.4699,.6096;-.2711,-1.1992,-1.766;-.2426,-1.6522,-2.6173;.5804,-1.4051,-1.309; 1.1523244 0.7244266 0.6611229 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= 456 RedAO= T EigKep= 1.41D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 504 504 504 504 504 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.851671594058 -611.866804495600 -0.015132901542 -611.866871358011 -0.000066862411 -611.866883450228 -0.000012092217 -611.866890171532 -0.000006721305 -611.866890225733 -0.000000054200 -611.866890234852 -0.000000009119 -611.866890235177 -0.000000000325 -611.866890235 8 6.096811191244e+02 -2.439636467522e+03 7.215604538119e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 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. PT918S Thu May 4 16:27:31 2023 -19.13107 -19.12938 -19.12716 -19.12344 -19.12100 -19.11498 -19.11440 -19.11386 -1.02847 -1.01847 -1.01458 -1.01289 -1.00786 -0.99881 -0.99496 -0.99020 -0.54674 -0.54123 -0.53441 -0.52991 -0.52830 -0.52312 -0.52004 -0.51779 -0.43578 -0.43492 -0.40773 -0.40533 -0.40175 -0.38821 -0.38568 -0.36932 -0.33233 -0.32875 -0.32743 -0.32351 -0.32032 -0.31919 -0.31700 -0.31415 0.00492 0.04194 0.04693 0.05207 0.07278 0.09323 0.09486 0.10715 0.10755 0.12501 0.13270 0.13893 0.14287 0.15297 0.15874 0.16314 0.16557 0.17520 0.18366 0.18948 0.19873 0.20549 0.20980 0.21502 0.22106 0.22858 0.23489 0.24231 0.24633 0.25232 0.25902 0.26532 0.27172 0.27508 0.27972 0.28391 0.28519 0.28685 0.28964 0.30984 0.33846 0.34766 0.36163 0.40110 0.42206 0.44893 0.45511 0.47459 0.48518 0.49277 0.50344 0.51475 0.51793 0.52569 0.53518 0.53634 0.54678 0.55284 0.55748 0.57010 0.58965 0.59525 0.59788 0.61329 0.63250 0.63369 0.65144 0.66926 0.67990 0.68897 0.69475 0.70785 0.71674 0.72101 0.73112 0.74153 0.76489 0.77304 0.79418 0.80366 0.81378 0.83196 0.84115 0.85220 0.86666 0.87602 0.87695 0.88545 0.89281 0.90073 0.90377 0.91711 0.92218 0.92970 0.93791 0.94041 0.96130 0.97007 0.97484 0.98588 0.99191 1.00145 1.00816 1.01339 1.01709 1.02670 1.04368 1.04751 1.05607 1.06325 1.06563 1.07180 1.07659 1.08694 1.10085 1.11110 1.11153 1.12809 1.13074 1.14295 1.15112 1.16488 1.16889 1.19041 1.21586 1.22778 1.23072 1.25385 1.26162 1.27088 1.27568 1.29222 1.32129 1.32517 1.33105 1.33638 1.35126 1.35514 1.37091 1.38286 1.39773 1.41996 1.42829 1.44836 1.45680 1.46837 1.47049 1.48619 1.52562 1.53741 1.54321 1.55209 1.56137 1.57630 1.58855 1.60248 1.62107 1.62889 1.65170 1.66792 1.70346 1.74598 1.75957 1.77521 1.79774 1.83078 1.84899 1.87806 1.92260 1.94975 1.98761 2.05688 2.07841 2.08796 2.12564 2.14188 2.18545 2.22719 2.24164 2.26814 2.28252 2.31329 2.34580 2.35078 2.70094 2.70434 2.71735 2.72971 2.73618 2.75280 2.75772 2.77978 2.80877 2.81823 2.85791 2.86308 2.89910 2.94325 3.00440 3.02821 3.10687 3.11792 3.13512 3.17260 3.18296 3.18898 3.20144 3.20826 3.22369 3.26121 3.27170 3.29763 3.30550 3.32127 3.33877 3.35209 3.35825 3.37370 3.37975 3.38922 3.39544 3.40315 3.42073 3.43789 3.44762 3.45746 3.47370 3.48219 3.48702 3.50081 3.50292 3.51397 3.53422 3.53700 3.54556 3.55546 3.56349 3.59779 3.61968 3.63824 3.79094 3.80789 3.82095 3.83967 3.87395 3.92670 3.94025 3.99347 4.01469 4.02425 4.02812 4.05494 4.07222 4.12994 4.14111 4.15014 4.15418 4.17584 4.19134 4.20104 4.21283 4.22790 4.23753 4.28425 4.31135 4.32044 4.34872 4.35802 4.38368 4.39483 4.41562 4.42239 4.63266 4.64189 4.64507 4.64864 4.66672 4.73357 4.75831 4.77187 4.82324 4.82938 4.86566 4.87750 4.89059 4.89942 4.90230 4.91839 5.01439 5.02431 5.03125 5.05028 5.05176 5.14701 5.15508 5.17083 5.17703 5.19517 5.20123 5.20688 5.22660 5.24102 5.25526 5.26445 5.27269 5.29513 5.29662 5.31290 5.31629 5.32173 5.34146 5.35025 5.35658 5.37706 5.38045 5.39832 5.40038 5.40980 5.41417 5.42296 5.43770 5.45089 5.45894 5.47046 5.47941 5.52007 5.52915 5.54526 5.56303 5.57345 5.58883 5.59815 5.60842 5.60866 5.61194 5.62162 5.63571 5.65359 5.68425 5.71126 5.72128 5.73596 5.75814 5.77277 5.79205 5.81545 5.83367 5.85498 5.86618 5.90039 5.92300 5.94168 6.93832 6.94288 6.95124 6.97086 6.97871 6.99105 6.99554 7.01035 7.02612 7.03973 7.06156 7.06975 7.08625 7.11093 7.12040 7.17758 14.35298 14.35730 14.37128 14.37466 14.37703 14.37919 14.38316 14.38727 14.39760 14.39804 14.40499 14.41354 14.41836 14.43830 14.44795 14.45593 14.46100 14.46607 14.47632 14.48344 14.48659 14.49472 14.50283 14.51697 14.67371 14.67660 14.67881 14.68388 14.68536 14.69795 14.70368 14.71316 15.05934 15.06443 15.06738 15.06818 15.07410 15.08369 15.08463 15.08826 50.00423 50.01366 50.03135 50.03924 50.05041 50.06069 50.09258 50.09659 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 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.750364 0.458363 0.314139 0.442973 0.385967 -0.812004 0.415512 -0.712406 0.307355 0.393232 0.422494 -0.752563 0.285514 -0.811312 0.411101 -0.795837 0.292469 0.485624 -0.823319 0.430870 0.386144 -0.745232 0.318973 0.452309 -0.00000 -0.5978 1.3024 0.4231 1.4942 -69.2260 -59.4150 -35.7247 3.5153 4.4363 5.2012 -14.4375 -4.6264 19.0639 3.5153 4.4363 5.2012 -64.9624 18.4648 15.8794 9.5965 20.5875 -33.9403 11.6793 -18.6085 9.5812 -2.0222 -1310.5582 -643.9717 -291.3646 -51.2843 63.8605 34.9248 52.2782 2.0915 31.0413 -377.5696 -254.1104 -122.5702 -37.8574 15.8291 23.4080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8668902 RMSD=6.995e-09 Dipole=-0.5101218,0.2865047,0.0571649 Quadrupole=-3.7948754,0.9691668,2.8257086,-0.7709404,4.0164373,-12.9708078 PG=C01 [X(H16O8)] 0 1.0436736834 1.350767655 -1.2999366176 0 1.2171936498 1.5559907228 -0.3479335515 0 1.4032939144 2.0855985964 -1.8113225804 0 -1.2398809623 -1.3582162141 -1.9483547046 0 -0.6624057589 -0.7659735894 1.3556770675 0 1.4546759362 1.5960414663 1.3864068532 0 0.5919063548 1.8859350913 1.7501602422 0 -1.5036991812 0.3505079043 -1.4499809106 0 -2.1560599387 0.9532959907 -1.8268034599 0 1.4472873729 0.625720542 1.5132803236 0 -0.6397501541 0.8211382025 -1.4737378796 0 -0.8953776826 -2.2492569494 -2.1705635003 0 -1.2869277295 -2.8399602701 -1.5154442392 0 -1.568483316 -0.4126873451 1.2506327712 0 -1.6235033428 -0.1685141257 0.3042230684 0 -1.1518480753 2.1088507771 2.2933230028 0 -1.2300980884 2.0730438754 3.2545520149 0 -1.385919129 1.2032019056 1.9819976711 0 1.6399947677 -1.4026852804 -1.2865200954 0 0.804674758 -1.7885935005 -1.623869768 0 1.5297806492 -0.4403616788 -1.4206329864 0 1.1401783124 -1.1916339075 1.3913685842 0 1.5618469689 -1.8754967206 1.9253809206 0 1.3784249636 -1.3816051942 0.4515129588