Gaussian 16 GINC-CIBELES2-002 LAMSABHI Optimization basicity/ CONF64 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3051,-.3654,-.1799;-3.1355,-.6787,.1932;-2.148,.5299,.2116;2.1604,.546,-.0383;.2751,.733,3.4131;.9971,-4.1646,-.1377;-1.6217,2.0168,.8576;-1.1069,2.3851,.132;1.6968,-.0487,-.729;1.0304,-.6331,-.1893;-.9515,1.7026,1.4938;1.1428,.569,-1.3527;.3724,.8575,2.4632;.2708,-.0271,2.068;2.6967,1.4106,1.1211;1.9502,1.3079,1.7494;.3363,-4.0123,.5458;.7599,-4.3159,1.3551;.0718,-1.3473,.6865;-.8346,-1.1217,.3758;.1583,-2.3316,.6529;-1.8637,.0977,-2.8268;-2.5139,.7389,-3.1295;-2.137,-.1208,-1.9106;.3308,1.4655,-2.1962;-.4812,.9714,-2.4847;.8153,1.6631,-3.0052;3.4291,.9318,1.5247; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228881/Gau-27998.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228881/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #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 basicity/ CONF64 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 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 -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 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 9 9 10 11 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 10 12 19 13 25 14 16 19 16 28 18 21 20 21 23 24 26 26 27 0.9627 0.9897 1.7446 1.7559 1.7045 1.0226 1.5425 0.9629 0.9628 0.9629 0.976 1.0377 1.0381 1.4819 1.8457 1.4745 0.9741 1.7893 1.9212 0.9812 0.9637 0.9626 1.6934 0.9843 0.9887 0.962 0.9808 1.6709 0.9933 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 2 2 2 3 3 20 3 3 8 4 4 10 5 5 5 11 11 14 13 4 4 16 13 6 6 18 10 10 10 14 14 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 24 20 24 24 8 11 11 10 12 12 11 14 16 14 16 16 19 16 28 28 15 18 21 21 14 20 21 20 21 21 24 26 26 26 27 27 106.1405 117.5455 120.6588 97.6043 104.4006 107.0771 102.3096 100.2737 104.3152 105.5072 107.5637 107.751 120.3177 105.804 121.0076 97.3471 107.92 99.1289 157.9008 99.0988 107.4861 104.9533 162.3131 104.1775 105.9011 107.8194 91.5316 107.3754 113.7714 99.4911 134.3884 107.3415 104.7166 105.9712 98.9641 108.2951 109.1556 105.6126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 9 7 9 1 17 1 22 1 9 9 7 9 1 17 1 22 3 4 10 11 12 20 21 24 26 3 4 10 11 12 20 21 24 26 7 15 19 13 25 19 19 22 25 7 15 19 13 25 19 19 22 25 4 7 7 12 1 11 22 4 3 4 7 7 12 1 11 22 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.1529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.9667 175.4304 171.0375 178.7607 169.0539 178.9427 168.4279 175.1518 180.3732 175.4237 184.2843 186.059 178.3388 186.3235 181.9344 182.8914 178.1571 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 D61 D62 2 2 20 20 24 24 2 2 2 3 3 3 24 24 24 2 2 3 3 20 20 3 3 3 8 8 8 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 11 16 5 11 14 13 13 13 4 28 6 6 6 18 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 22 22 22 22 7 7 7 7 7 7 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 25 25 25 25 14 14 14 16 16 16 19 19 19 16 16 19 19 19 19 19 19 25 25 25 25 8 11 8 11 8 11 10 14 21 10 14 21 10 14 21 23 26 23 26 23 26 5 14 16 5 14 16 16 28 16 28 14 20 21 14 20 21 26 27 26 27 19 19 19 15 15 15 10 20 21 13 13 10 14 20 10 14 20 12 27 12 27 -152.192 101.5003 86.8835 -19.4243 -21.3885 -127.6963 177.7455 -89.8296 54.1741 -71.0397 21.3852 165.3888 35.0922 127.5171 -88.4793 57.3246 164.619 -62.1619 45.1325 -163.2795 -55.9851 -103.0396 8.705 109.5163 153.3752 -94.8802 5.931 -22.4132 85.5893 90.5389 -161.4586 18.0831 117.724 -122.2701 -95.0264 4.6145 124.6204 -147.3439 97.7265 -34.6566 -149.5862 171.1557 46.7211 -62.8474 152.6865 -62.8892 37.952 39.5293 -68.3705 165.7175 -5.8111 -116.7728 -4.7323 -122.1896 113.3718 106.1593 -11.2981 -135.7367 162.4927 -80.2258 54.7437 172.0252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 610.2584083110 28 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= 312 RedAO= T EigKep= 1.97D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 43 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00038 0.00213 0.00258 0.00398 0.00425 0.00591 0.00655 0.00694 0.00856 0.00894 0.01054 0.01186 0.01334 0.01453 0.01569 0.01715 0.01796 0.02144 0.02411 0.02708 0.03131 0.03546 0.03841 0.04048 0.04283 0.04478 0.04573 0.04891 0.04991 0.05158 0.05506 0.05772 0.05861 0.06120 0.06173 0.06440 0.06478 0.06657 0.07212 0.07323 0.07565 0.07782 0.07878 0.08240 0.08687 0.08931 0.09465 0.09689 0.10126 0.10729 0.11163 0.11419 0.12034 0.13405 0.14798 0.15574 0.15651 0.19413 0.37156 0.39915 0.41631 0.45902 0.46888 0.48184 0.49136 0.49953 0.50321 0.50764 0.51060 0.53918 0.54700 0.54784 0.54859 0.54905 0.54980 0.55024 0.58560 -9.11632880e-06 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 R28 R29 R30 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 A53 A54 A55 A56 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 D61 D62 1.82409 1.86646 3.39429 3.39179 3.35536 1.93053 2.94867 1.82390 1.82586 1.84240 1.84643 1.94535 1.92739 2.88834 3.55000 2.94071 1.85128 3.36506 3.48803 1.85967 1.82538 1.82586 3.30330 1.85743 1.86215 1.82400 1.85654 3.26789 1.87234 1.82459 1.85839 2.10519 2.13713 1.66989 1.77705 1.82862 1.68189 1.74133 1.83738 1.85670 1.87463 1.86746 2.13763 1.85817 2.18539 1.66399 1.72997 1.79592 2.77082 1.70190 1.94569 1.84884 2.77489 1.82860 1.92780 1.93942 1.54574 1.90242 2.00467 1.80852 2.27657 1.88579 1.83980 1.94526 1.70479 1.88247 2.01554 1.87110 2.89487 3.02050 3.06641 3.04702 3.04935 2.86209 3.16283 2.88276 2.93732 3.06960 3.06942 3.20779 3.29571 3.09206 3.25348 3.16083 3.18393 3.02501 -2.74383 1.69364 1.37989 -0.46582 -0.44823 -2.29394 -3.01589 -1.45008 1.05684 -1.09348 0.47233 2.97925 0.68989 2.25569 -1.52058 0.61258 2.57948 -1.45610 0.51080 3.12446 -1.19182 -1.54577 0.39563 2.20094 3.03724 -1.30454 0.50077 -0.36063 1.54963 1.59631 -2.77662 0.35109 2.15138 -1.98935 -1.62206 0.17822 2.32068 -2.82928 1.34249 -0.86933 -2.98075 2.82284 0.62100 -1.13559 2.95650 -0.86291 0.84174 0.66726 -1.23881 2.79802 -0.27540 -2.28155 -0.36569 -2.28626 1.76993 1.65079 -0.26978 -2.49678 3.13450 -0.94483 1.23876 -2.84058 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 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0.00014 0.00006 0.00013 0.00001 0.00008 0.00008 0.00008 0.00015 -0.00015 -0.00019 -0.00016 -0.00013 -0.00014 0.00012 0.00011 0.00006 -0.00041 -0.00066 -0.00027 -0.00035 -0.00060 -0.00021 0.00002 -0.00009 0.00002 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00003 -0.00004 0.00004 0.00006 -0.00001 0.00004 -0.00007 0.00001 0.00005 0.00019 -0.00001 -0.00001 -0.00012 0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00003 -0.00003 0.00005 -0.00024 -0.00002 0.00005 -0.00024 -0.00007 0.00001 -0.00028 0.00011 -0.00000 0.00014 0.00003 0.00017 0.00006 0.00007 0.00005 0.00001 0.00000 -0.00001 -0.00006 -0.00004 -0.00002 -0.00007 -0.00004 0.00008 -0.00002 0.00011 0.00011 0.00001 0.00014 0.00006 0.00013 0.00001 0.00008 0.00008 0.00008 0.00015 -0.00015 -0.00019 -0.00016 -0.00013 -0.00014 0.00012 0.00011 0.00006 -0.00041 -0.00066 -0.00027 -0.00035 -0.00060 -0.00021 0.00002 -0.00009 0.00002 -0.00009 1.82409 1.86646 3.39430 3.39186 3.35530 1.93053 2.94872 1.82390 1.82586 1.84241 1.84643 1.94534 1.92741 2.88837 3.55014 2.94065 1.85128 3.36510 3.48799 1.85967 1.82538 1.82586 3.30326 1.85743 1.86215 1.82400 1.85654 3.26781 1.87235 1.82459 1.85839 2.10522 2.13715 1.66988 1.77701 1.82861 1.68198 1.74134 1.83737 1.85667 1.87462 1.86747 2.13760 1.85817 2.18548 1.66405 1.72989 1.79588 2.77086 1.70195 1.94571 1.84883 2.77493 1.82861 1.92791 1.93937 1.54583 1.90241 2.00484 1.80840 2.27645 1.88580 1.83981 1.94515 1.70481 1.88244 2.01547 1.87110 2.89493 3.02043 3.06640 3.04699 3.04932 2.86213 3.16289 2.88275 2.93736 3.06953 3.06944 3.20785 3.29590 3.09205 3.25347 3.16071 3.18395 3.02505 -2.74382 1.69365 1.37986 -0.46586 -0.44825 -2.29398 -3.01591 -1.45003 1.05660 -1.09350 0.47238 2.97901 0.68982 2.25570 -1.52086 0.61269 2.57948 -1.45596 0.51083 3.12463 -1.19176 -1.54571 0.39568 2.20095 3.03725 -1.30455 0.50071 -0.36067 1.54961 1.59624 -2.77666 0.35117 2.15135 -1.98924 -1.62195 0.17823 2.32082 -2.82922 1.34262 -0.86932 -2.98066 2.82292 0.62108 -1.13543 2.95635 -0.86310 0.84158 0.66713 -1.23895 2.79815 -0.27530 -2.28149 -0.36610 -2.28692 1.76966 1.65044 -0.27039 -2.49699 3.13452 -0.94493 1.23878 -2.84067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.000843 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.492497e-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 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 9 9 10 11 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 10 12 19 13 25 14 16 19 16 28 18 21 20 21 23 24 26 26 27 0.9653 0.9877 1.7962 1.7949 1.7756 1.0216 1.5604 0.9652 0.9662 0.975 0.9771 1.0294 1.0199 1.5284 1.8786 1.5562 0.9797 1.7807 1.8458 0.9841 0.9659 0.9662 1.748 0.9829 0.9854 0.9652 0.9824 1.7293 0.9908 0.9655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 2 2 2 3 3 20 3 3 8 4 4 10 5 5 5 11 11 14 13 4 4 16 13 6 6 18 10 10 10 14 14 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 24 20 24 24 8 11 11 10 12 12 11 14 16 14 16 16 19 16 28 28 15 18 21 21 14 20 21 20 21 21 24 26 26 26 27 27 106.4781 120.6185 122.4484 95.6779 101.8173 104.7723 96.365 99.7711 105.2739 106.3811 107.4085 106.9976 122.4769 106.4653 125.2136 95.3397 99.1202 102.8989 158.7562 97.5114 111.4796 105.9306 158.9895 104.7713 110.4548 111.1206 88.5643 109.0004 114.8593 103.6206 130.4379 108.0481 105.4131 111.455 97.6774 107.8578 115.4819 107.2061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 9 9 7 9 1 17 1 22 1 9 9 7 9 1 17 1 3 4 10 11 12 20 21 24 26 3 4 10 11 12 20 21 24 7 15 19 13 25 19 19 22 25 7 15 19 13 25 19 19 22 4 7 7 12 1 11 22 4 3 4 7 7 12 1 11 22 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 165.8637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.062 175.6926 174.5811 174.7151 163.9857 181.2166 165.1697 168.2962 175.8754 175.8649 183.793 188.8305 177.1621 186.4106 181.102 182.4258 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 D61 2 2 20 20 24 24 2 2 2 3 3 3 24 24 24 2 2 3 3 20 20 3 3 3 8 8 8 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 11 16 5 11 14 13 13 13 4 28 6 6 6 18 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 22 22 22 7 7 7 7 7 7 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 25 25 25 25 14 14 14 16 16 16 19 19 19 16 16 19 19 19 19 19 19 25 25 25 8 11 8 11 8 11 10 14 21 10 14 21 10 14 21 23 26 23 26 23 26 5 14 16 5 14 16 16 28 16 28 14 20 21 14 20 21 26 27 26 27 19 19 19 15 15 15 10 20 21 13 13 10 14 20 10 14 20 12 27 12 -157.2101 97.0385 79.0619 -26.6895 -25.6818 -131.4332 -172.7976 -83.0835 60.5523 -62.6515 27.0625 170.6984 39.5275 129.2416 -87.1226 35.0982 147.7935 -83.4286 29.2667 179.0186 -68.2862 -88.5663 22.6677 126.1046 174.0213 -74.7447 28.6921 -20.6623 88.7872 91.4619 -159.0886 20.1161 123.2649 -113.9812 -92.9375 10.2113 132.9653 -162.1059 76.9189 -49.8091 -170.7843 161.7367 35.5807 -65.0643 169.3949 -49.441 48.2284 38.2313 -70.9786 160.3149 -15.7795 -130.7231 -20.9523 -130.9928 101.4097 94.5831 -15.4575 -143.0549 179.5939 -54.135 70.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0255031947 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 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3052,-.3654,-.18;-3.1355,-.6787,.1932;-2.148,.5299,.2116;2.1605,.546,-.0383;.2751,.733,3.4131;.9971,-4.1646,-.1377;-1.6217,2.0168,.8576;-1.1069,2.3851,.132;1.6968,-.0487,-.729;1.0304,-.6331,-.1892;-.9515,1.7026,1.4938;1.1428,.5691,-1.3528;.3724,.8575,2.4632;.2708,-.0271,2.068;2.6967,1.4106,1.1211;1.9502,1.3079,1.7495;.3363,-4.0123,.5458;.7599,-4.3159,1.355;.0718,-1.3473,.6865;-.8346,-1.1217,.3758;.1584,-2.3317,.6529;-1.8637,.0977,-2.8268;-2.5139,.7389,-3.1295;-2.137,-.1208,-1.9106;.3308,1.4655,-2.1962;-.4812,.9714,-2.4847;.8153,1.6631,-3.0052;3.4291,.9318,1.5247; 0.000000 0.962708 0.000000 0.989702 1.560788 0.000000 4.559864 5.440603 4.315757 0.000000 4.557864 4.898213 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1.954651 2.429837 5.866627 3.749108 3.622464 2.836731 2.893393 2.939496 3.289591 1.789322 2.168790 0.981157 0.000000 4.561090 4.825951 5.187951 4.944388 5.544676 0.962824 6.346669 6.571218 4.380212 3.527213 5.934417 5.024300 5.233795 4.266578 5.942297 5.688375 0.000000 5.230359 5.454555 5.765820 5.247935 5.473733 1.519067 6.783889 7.062848 4.840433 4.002619 6.258592 5.598321 5.304857 4.375084 6.049695 5.761819 0.962572 0.000000 2.713786 3.313099 2.945662 2.910766 3.435593 3.077762 3.770123 3.953189 2.516105 1.481915 3.316733 2.996341 2.847462 1.921230 3.832130 3.421696 2.681792 3.119740 0.000000 1.744556 2.350247 2.116590 3.452956 3.727814 3.588536 3.271339 3.525833 2.963069 2.009021 3.039817 3.123521 3.119501 2.298624 4.408852 3.942643 3.123331 3.701854 0.984318 0.000000 3.260161 3.713848 3.701703 3.573107 4.126072 2.165218 4.703084 4.911229 3.080323 2.086833 4.267803 3.661399 3.673353 2.706710 4.546102 4.202259 1.693431 2.189041 0.988727 1.589538 0.000000 2.723109 3.367596 3.082130 4.916404 6.626842 5.795023 4.161318 3.815745 4.135200 3.983328 4.698521 3.381431 5.793297 5.341455 6.173119 6.078869 5.753809 6.621995 4.263545 3.578121 4.700974 0.000000 3.156400 3.665536 3.367533 5.607385 7.112267 6.732137 4.280907 3.915011 4.910521 4.805179 4.974455 4.069047 6.294727 5.946038 6.757919 6.637476 6.648670 7.508618 5.059647 4.309196 5.556612 0.962033 0.000000 1.755933 2.394601 2.219735 4.734849 5.906728 5.414585 3.535245 3.393123 4.012474 3.641193 4.039893 3.397686 5.136621 4.651441 5.907759 5.669434 5.224425 6.054340 3.623293 2.815302 4.090027 0.980766 1.538439 0.000000 3.790203 4.724590 3.580129 2.974794 5.657183 6.031441 3.666306 2.886752 2.512215 2.986808 3.913653 1.474494 4.699094 4.518223 4.074877 4.267912 6.125690 6.798452 4.035922 3.829707 4.750275 2.661694 3.080869 2.947584 0.000000 3.228918 4.115743 3.200524 3.625494 5.950899 5.837096 3.683031 3.039323 2.977723 3.182517 4.072436 2.019999 5.022332 4.721186 4.826356 4.894165 5.889754 6.651248 3.967225 3.562099 4.600420 1.670884 2.145216 2.065053 0.993334 0.000000 4.672653 5.596592 4.518051 3.443807 6.507790 6.497437 4.580931 3.749416 2.981332 3.639788 4.833636 2.008642 5.545151 5.374947 4.541993 4.901094 6.711814 7.400156 4.821181 4.680597 5.456280 3.107936 3.457350 3.618912 0.963442 1.558866 0.000000 6.121330 6.889161 5.743760 2.049724 3.681537 5.886550 5.208919 4.962616 3.006897 3.337719 4.448027 3.693093 3.198448 3.345083 0.963700 1.542513 5.913392 5.889955 4.143514 4.869914 4.701923 6.902621 7.551104 6.625100 4.871283 5.600692 5.280822 0.000000 H19O9(1+) 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 0 0 0 0 143.9946 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3.78153 3.86522 3.87004 3.88514 3.90432 3.91401 3.91964 3.92485 3.94277 3.95292 3.98825 4.96504 4.98014 4.99032 5.00032 5.01585 5.03280 5.04388 5.06531 5.17119 5.37334 5.37735 5.39087 5.40954 5.41645 5.44628 5.46576 5.50558 5.59287 5.63258 5.64781 5.65474 5.66573 5.67761 5.68509 5.73451 5.76622 5.82117 49.85527 49.86455 49.87677 49.89839 49.90150 49.92276 49.93452 49.94213 49.98115 1-A. -4.9858 1.6694 -0.1596 5.2603 -16.4117 -55.0378 -44.8961 -5.4020 -1.7980 3.2255 22.3702 -16.2559 -6.1143 -5.4020 -1.7980 3.2255 -38.3078 28.8960 -5.3407 -51.3258 13.5947 -8.1235 -10.5677 11.2472 -9.8117 39.3961 -671.9073 -1220.7164 -585.9402 -70.9636 9.5760 -109.2733 -62.6846 -82.1698 63.2995 -227.9005 -222.6875 -251.3914 27.8835 48.6939 18.0960 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.140340 3.754468 4.057471 2.155623 5.270257 5.208108 4.484422 4.796956 7.127788 7.737274 4.911467 4.759483 5.656565 3.240415 3.614826 3.666077 0.965529 1.574770 0.000000 6.309664 7.071405 5.846603 2.114621 3.819403 6.131985 5.004424 4.738549 3.087891 3.444622 4.266479 3.728041 3.243650 3.465848 0.965950 1.556702 5.981883 5.882617 4.313031 5.068791 4.816645 7.003900 7.812274 6.795409 4.947200 5.717856 5.299746 0.000000 H19O9(1+) 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 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 320 321 321 321 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.72D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.96154973e+00 6.56812081e-01 -6.27831079e-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 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.000746565 -0.000650578 -0.001279369 -0.002477362 -0.001214836 0.000813512 -0.000268988 0.000522810 0.000370521 -0.001222585 -0.001247718 -0.001881533 -0.000317574 0.000328666 0.002989680 0.001979177 -0.000929041 -0.003498418 -0.002532950 0.000411113 0.000419330 0.001528139 0.002169163 -0.002880668 0.001092775 0.000329033 0.000478288 0.001053255 0.001116653 -0.000634609 0.002570759 -0.000980536 0.002636339 0.000987699 -0.001557009 0.001508429 0.000078176 0.001910503 -0.001627819 -0.000225825 -0.003453826 -0.002325613 0.001018471 0.001965132 -0.000306848 -0.002123998 -0.000095752 0.001260782 -0.002367503 0.000101698 -0.000316286 0.001098128 -0.001631646 0.003883782 -0.000562809 0.000227477 0.002277628 -0.000979789 -0.000155511 -0.000202513 -0.000284934 0.001080440 0.000044089 0.001350264 -0.001674561 -0.001740096 -0.002581351 0.001956733 -0.002044828 -0.000676100 -0.001032547 0.003015889 -0.000416072 0.001816488 0.000344424 -0.000772525 -0.000143513 -0.000112421 0.001470228 0.001288081 -0.002269632 0.002836726 -0.000456920 0.001077959 0.003883782 0.001594537 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.768601968443 -688.768602303806 -0.000000335363 -688.768602306075 -0.000000002269 -688.768602306960 -0.000000000885 -688.768602307100 -0.000000000140 -688.768602307 5 6.863497304725e+02 -2.843773647518e+03 8.537221763639e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT22013.200S Tue Aug 1 12:40:45 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 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.746892 0.342774 0.410965 0.493096 0.348473 0.324709 -0.656283 0.303407 -0.674428 0.487978 0.376848 0.514323 -0.677496 0.357619 -0.715126 0.405042 -0.638571 0.325533 -0.886493 0.423275 0.512970 -0.740499 0.324181 0.419941 -0.784300 0.466262 0.354217 0.328477 1.00000 -19.17787 -19.14232 -19.14213 -19.13934 -19.13727 -19.13439 -19.13349 -19.12895 -19.12096 -1.08317 -1.03491 -1.03372 -1.03122 -1.02544 -1.02045 -1.01252 -1.01125 -1.00159 -0.57831 -0.57427 -0.55832 -0.55412 -0.55013 -0.54320 -0.54059 -0.53635 -0.53165 -0.52880 -0.45249 -0.44070 -0.42453 -0.41685 -0.40972 -0.40266 -0.39762 -0.39348 -0.37871 -0.34811 -0.34004 -0.33905 -0.33781 -0.33392 -0.33253 -0.32800 -0.32226 0.00126 0.03058 0.03560 0.04890 0.06637 0.07444 0.08391 0.09779 0.10327 0.11373 0.11872 0.12508 0.12509 0.13583 0.14302 0.15064 0.15377 0.15774 0.16017 0.17327 0.17923 0.18264 0.18460 0.18992 0.20309 0.20400 0.20602 0.21299 0.22347 0.23126 0.24044 0.24461 0.25449 0.25694 0.25845 0.26330 0.26567 0.27411 0.27795 0.28105 0.28574 0.29136 0.29575 0.30415 0.31278 0.32170 0.34581 0.35549 0.36489 0.37722 0.43239 0.44430 0.46110 0.46781 0.48712 0.50148 0.50677 0.51565 0.51932 0.52700 0.53703 0.54482 0.55307 0.56713 0.57675 0.58434 0.60030 0.60284 0.61468 0.64655 0.65606 0.66397 0.68552 0.70178 0.89521 0.91397 0.92008 0.93585 0.94570 0.95708 0.96207 0.97522 0.99030 1.01489 1.02470 1.02798 1.02975 1.04180 1.05080 1.05598 1.05738 1.06953 1.07368 1.08170 1.08956 1.10053 1.11008 1.11486 1.12606 1.13792 1.15315 1.20201 1.21761 1.24238 1.24916 1.26843 1.27892 1.28540 1.29615 1.30220 1.31515 1.32653 1.33619 1.35347 1.36869 1.37685 1.39359 1.40242 1.41393 1.43403 1.44096 1.44965 1.46235 1.47625 1.51353 1.53757 1.55593 1.56739 1.57699 1.58232 1.58883 1.59571 1.61122 1.63549 1.64065 1.66359 1.68470 1.70146 1.70791 1.73096 1.74524 1.77034 1.80267 1.82437 1.84977 1.88599 1.92218 1.96868 2.00672 2.01948 2.03603 2.04155 2.04814 2.08123 2.11969 2.18895 2.21639 2.22894 2.28003 2.29515 2.30105 2.34584 2.35947 2.36490 2.37635 2.41955 2.45378 2.53675 2.54759 2.56433 2.56715 2.57752 2.61505 2.63556 2.68144 2.69344 2.70712 2.71110 2.74187 2.75461 2.76886 2.79157 2.80630 2.81416 2.88802 2.89905 3.06969 3.07744 3.08438 3.08728 3.09737 3.11384 3.12108 3.12725 3.13679 3.14119 3.15814 3.16706 3.18313 3.19630 3.20327 3.21767 3.27111 3.28227 3.28605 3.29945 3.30212 3.31168 3.32051 3.34371 3.35076 3.36515 3.49544 3.65995 3.68340 3.70213 3.70314 3.70664 3.72656 3.74953 3.76806 3.85210 3.85768 3.87009 3.90176 3.90890 3.91903 3.93805 3.94066 3.94834 3.97478 4.96509 4.97553 4.98974 5.00894 5.02242 5.03228 5.04339 5.06044 5.14934 5.35588 5.36684 5.37590 5.40457 5.41604 5.45224 5.49103 5.50134 5.58873 5.62986 5.63316 5.64951 5.65586 5.67510 5.71159 5.71559 5.74511 5.75476 49.84940 49.85787 49.87049 49.89348 49.90530 49.91899 49.92558 49.94467 49.98466 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 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.711999 0.349879 0.370173 0.488102 0.357545 0.326389 -0.695201 0.356842 -0.622606 0.482771 0.360365 0.499133 -0.692161 0.362052 -0.720909 0.400161 -0.647662 0.325681 -0.877159 0.409298 0.517666 -0.729799 0.326415 0.399920 -0.777940 0.438707 0.367626 0.336711 1.00000 -1.80335524e+00 6.17190496e-01 -4.23865618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5837 1.5687 -1.0774 4.9630 -13.0885 -53.1022 -45.6771 1.3106 -1.4021 6.1166 24.2008 -15.8129 -8.3879 1.3106 -1.4021 6.1166 -33.0395 18.5424 16.3410 -36.5554 27.0127 -31.5680 -18.4411 8.6311 -17.6062 47.3224 -620.7517 -1249.7478 -484.1940 -26.0991 -7.8274 -5.9757 -22.8842 -38.1493 37.8773 -204.9812 -219.0872 -212.9527 17.4150 68.7992 7.7359 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7686023 6.005E-9 2.345E-5 2.766791,-6.2998435,3.5330526,-6.0511928,7.9228601,-11.99316 C01 [X(H19O9)] 1.0114707 -1.5033212 0.7277559 -0.000023723 -0.000008401 0.000030583 0.000002582 0.000022915 0.000013552 0.000006203 -0.000010236 0.000021463 -0.000018072 -0.000005830 -0.000046001 -0.000001812 0.000008536 -0.000016671 -0.000027711 -0.000024392 0.000016117 0.000035450 -0.000028696 -0.000011610 -0.000001145 0.000001039 0.000013936 -0.000006042 -0.000055195 0.000019148 0.000010060 0.000048908 -0.000042168 -0.000012880 0.000057656 -0.000027162 0.000004659 0.000015160 -0.000000989 0.000033824 -0.000023150 0.000045402 -0.000008753 -0.000017026 -0.000006714 0.000018391 -0.000021044 0.000013789 0.000007707 0.000017917 -0.000037113 0.000027267 0.000028491 -0.000005392 -0.000012438 0.000011007 -0.000001527 0.000037211 -0.000048511 -0.000028729 -0.000004953 0.000050325 -0.000001052 -0.000029349 -0.000019646 0.000051613 -0.000018143 -0.000017137 0.000011637 0.000001959 0.000011792 0.000018212 0.000009558 0.000020559 -0.000018620 -0.000013343 0.000017735 0.000020362 -0.000017281 -0.000011532 -0.000003332 -0.000002807 -0.000023746 -0.000012486 0.000003580 0.000002502 -0.000016246 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4033,-.3356,-.1818;-3.2598,-.5261,.2206;-2.1357,.5592,.1396;2.1446,.5592,-.0061;.1886,.6497,3.3758;.9006,-4.3385,-.0738;-1.2555,2.0482,.5408;-.7102,2.0724,-.2671;1.6316,.0195,-.7055;.9785,-.583,-.1857;-.6643,1.708,1.2403;1.0669,.6765,-1.2439;.4161,.7517,2.4434;.2685,-.1214,2.0244;2.74,1.3864,1.1754;2.0167,1.2249,1.8229;.3967,-4.067,.7046;.9465,-4.3246,1.4562;-.0044,-1.3634,.6866;-.9202,-1.1777,.3816;.1256,-2.3402,.6851;-1.8388,.0072,-2.857;-2.5574,.4441,-3.3306;-2.1887,-.1683,-1.9559;.0936,1.6648,-1.9493;-.6017,1.1298,-2.4098;.495,2.2418,-2.6112;3.5255,.9618,1.544; Gaussian 16 GINC-CIBELES2-002 LAMSABHI Optimization basicity/ CONF64 water EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4033,-.3356,-.1818;-3.2598,-.5261,.2206;-2.1357,.5592,.1396;2.1446,.5592,-.0061;.1886,.6497,3.3758;.9006,-4.3385,-.0738;-1.2555,2.0482,.5408;-.7102,2.0724,-.2671;1.6316,.0195,-.7055;.9785,-.583,-.1857;-.6643,1.708,1.2403;1.0669,.6765,-1.2439;.4161,.7517,2.4434;.2685,-.1214,2.0244;2.74,1.3864,1.1754;2.0167,1.2249,1.8229;.3967,-4.067,.7046;.9465,-4.3246,1.4562;-.0044,-1.3634,.6866;-.9202,-1.1777,.3816;.1256,-2.3402,.6851;-1.8388,.0073,-2.857;-2.5574,.4441,-3.3306;-2.1887,-.1683,-1.9559;.0936,1.6648,-1.9493;-.6017,1.1298,-2.4098;.495,2.2418,-2.6112;3.5255,.9618,1.544; Optimization basicity/ CONF64 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 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF64/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 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 9 9 10 11 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 10 12 19 13 25 14 16 19 16 28 18 21 20 21 23 24 26 26 27 0.9653 0.9877 1.7962 1.7949 1.7756 1.0216 1.5604 0.9652 0.9662 0.975 0.9771 1.0294 1.0199 1.5284 1.8786 1.5562 0.9797 1.7807 1.8458 0.9841 0.9659 0.9662 1.748 0.9829 0.9854 0.9652 0.9824 1.7293 0.9908 0.9655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 2 2 2 3 3 20 3 3 8 4 4 10 5 5 5 11 11 14 13 4 4 16 13 6 6 18 10 10 10 14 14 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 24 20 24 24 8 11 11 10 12 12 11 14 16 14 16 16 19 16 28 28 15 18 21 21 14 20 21 20 21 21 24 26 26 26 27 27 106.4781 120.6185 122.4484 95.6779 101.8173 104.7723 96.365 99.7711 105.2739 106.3811 107.4085 106.9976 122.4769 106.4653 125.2136 95.3397 99.1202 102.8989 158.7562 97.5114 111.4796 105.9306 158.9895 104.7713 110.4548 111.1206 88.5643 109.0004 114.8593 103.6206 130.4379 108.0481 105.4131 111.455 97.6774 107.8578 115.4819 107.2061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 9 7 9 1 17 1 22 1 9 9 7 9 1 17 1 22 3 4 10 11 12 20 21 24 26 3 4 10 11 12 20 21 24 26 7 15 19 13 25 19 19 22 25 7 15 19 13 25 19 19 22 25 4 7 7 12 1 11 22 4 3 4 7 7 12 1 11 22 4 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.8637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.062 175.6926 174.5811 174.7151 163.9857 181.2166 165.1697 168.2962 175.8754 175.8649 183.793 188.8305 177.1621 186.4106 181.102 182.4258 173.3202 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 D61 D62 2 2 20 20 24 24 2 2 2 3 3 3 24 24 24 2 2 3 3 20 20 3 3 3 8 8 8 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 11 16 5 11 14 13 13 13 4 28 6 6 6 18 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 22 22 22 22 7 7 7 7 7 7 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 19 19 25 25 25 25 14 14 14 16 16 16 19 19 19 16 16 19 19 19 19 19 19 25 25 25 25 8 11 8 11 8 11 10 14 21 10 14 21 10 14 21 23 26 23 26 23 26 5 14 16 5 14 16 16 28 16 28 14 20 21 14 20 21 26 27 26 27 19 19 19 15 15 15 10 20 21 13 13 10 14 20 10 14 20 12 27 12 27 -157.2101 97.0385 79.0619 -26.6895 -25.6818 -131.4332 -172.7976 -83.0835 60.5523 -62.6515 27.0625 170.6984 39.5275 129.2416 -87.1226 35.0982 147.7935 -83.4286 29.2667 179.0186 -68.2862 -88.5663 22.6677 126.1046 174.0213 -74.7447 28.6921 -20.6623 88.7872 91.4619 -159.0886 20.1161 123.2649 -113.9812 -92.9375 10.2113 132.9653 -162.1059 76.9189 -49.8091 -170.7843 161.7367 35.5807 -65.0643 169.3949 -49.441 48.2284 38.2313 -70.9786 160.3149 -15.7795 -130.7231 -20.9523 -130.9928 101.4097 94.5831 -15.4575 -143.0549 179.5939 -54.135 70.9755 -162.7534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00042 0.00051 0.00100 0.00121 0.00144 0.00190 0.00258 0.00280 0.00310 0.00371 0.00401 0.00421 0.00456 0.00557 0.00594 0.00634 0.00668 0.00800 0.00828 0.00842 0.00918 0.00992 0.01003 0.01069 0.01090 0.01154 0.01202 0.01232 0.01267 0.01352 0.01382 0.01423 0.01474 0.01555 0.01711 0.01783 0.01848 0.01913 0.01999 0.02126 0.02235 0.02469 0.02610 0.02667 0.03109 0.03296 0.03713 0.04202 0.04517 0.05014 0.05455 0.05649 0.05916 0.06182 0.06585 0.06747 0.07551 0.10910 0.30280 0.33687 0.35075 0.41661 0.42587 0.43426 0.44380 0.45126 0.45768 0.45826 0.46685 0.47267 0.52214 0.52437 0.52521 0.52603 0.52652 0.52704 0.52713 Angle between quadratic step and forces= 77.90 degrees. 1 2 3 0.01611393 0.00050198 0.00000060 0.00047918 0.00003973 0.00003972 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 R28 R29 R30 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 A53 A54 A55 A56 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 D61 D62 1.82409 1.86646 3.39429 3.39179 3.35536 1.93053 2.94867 1.82390 1.82586 1.84240 1.84643 1.94535 1.92739 2.88834 3.55000 2.94071 1.85128 3.36506 3.48803 1.85967 1.82538 1.82586 3.30330 1.85743 1.86215 1.82400 1.85654 3.26789 1.87234 1.82459 1.85839 2.10519 2.13713 1.66989 1.77705 1.82862 1.68189 1.74133 1.83738 1.85670 1.87463 1.86746 2.13763 1.85817 2.18539 1.66399 1.72997 1.79592 2.77082 1.70190 1.94569 1.84884 2.77489 1.82860 1.92780 1.93942 1.54574 1.90242 2.00467 1.80852 2.27657 1.88579 1.83980 1.94526 1.70479 1.88247 2.01554 1.87110 2.89487 3.02050 3.06641 3.04702 3.04935 2.86209 3.16283 2.88276 2.93732 3.06960 3.06942 3.20779 3.29571 3.09206 3.25348 3.16083 3.18393 3.02501 -2.74383 1.69364 1.37989 -0.46582 -0.44823 -2.29394 -3.01589 -1.45008 1.05684 -1.09348 0.47233 2.97925 0.68989 2.25569 -1.52058 0.61258 2.57948 -1.45610 0.51080 3.12446 -1.19182 -1.54577 0.39563 2.20094 3.03724 -1.30454 0.50077 -0.36063 1.54963 1.59631 -2.77662 0.35109 2.15138 -1.98935 -1.62206 0.17822 2.32068 -2.82928 1.34249 -0.86933 -2.98075 2.82284 0.62100 -1.13559 2.95650 -0.86291 0.84174 0.66726 -1.23881 2.79802 -0.27540 -2.28155 -0.36569 -2.28626 1.76993 1.65079 -0.26978 -2.49678 3.13450 -0.94483 1.23876 -2.84058 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00094 0.00085 -0.00011 0.00021 -0.00067 -0.00006 -0.00005 -0.00008 -0.00013 -0.00096 0.00028 0.00264 0.00136 -0.00059 0.00046 -0.00148 -0.00613 0.00002 -0.00002 -0.00006 -0.00162 -0.00010 -0.00012 -0.00000 -0.00009 -0.00120 0.00015 0.00000 -0.00010 0.00188 0.00174 -0.00108 -0.00019 -0.00302 0.00068 0.00025 0.00015 -0.00051 -0.00052 -0.00047 -0.00068 0.00062 0.00503 -0.00120 -0.00533 0.00062 0.00161 0.00145 0.00037 0.00003 0.00189 0.00079 0.01630 0.00096 0.00463 0.00279 0.01124 -0.00179 -0.01577 0.00097 -0.00005 -0.00233 0.00028 -0.00093 -0.00113 -0.00024 0.00051 -0.00035 -0.00318 -0.00061 -0.00132 -0.00078 0.00865 -0.00010 0.00125 -0.00019 0.00006 0.00219 0.00316 -0.00051 0.00019 -0.00778 -0.00069 0.00073 -0.00164 -0.00193 -0.00317 -0.00347 0.00000 -0.00030 0.00038 0.00507 -0.01809 -0.00028 0.00441 -0.01876 -0.00099 0.00370 -0.01946 0.00083 -0.00151 0.00007 -0.00227 0.00178 -0.00056 0.00437 0.00331 0.00318 0.00409 0.00303 0.00290 0.00137 0.00221 0.00035 0.00119 -0.00191 -0.00268 0.00985 0.00008 -0.00069 0.01184 0.00450 0.00609 0.00313 0.00471 0.00397 0.00502 0.01075 -0.00109 -0.00358 -0.00606 -0.00614 -0.01006 0.00631 0.00098 0.00003 -0.07315 -0.08061 -0.05672 -0.06105 -0.06851 -0.04463 0.00295 0.00074 0.00318 0.00097 -0.00002 -0.00003 0.00095 0.00085 -0.00012 0.00023 -0.00065 -0.00006 -0.00005 -0.00008 -0.00013 -0.00097 0.00028 0.00263 0.00136 -0.00059 0.00045 -0.00147 -0.00614 0.00003 -0.00002 -0.00006 -0.00162 -0.00009 -0.00012 -0.00000 -0.00009 -0.00120 0.00015 0.00000 -0.00011 0.00188 0.00174 -0.00108 -0.00019 -0.00301 0.00068 0.00023 0.00015 -0.00052 -0.00052 -0.00047 -0.00067 0.00062 0.00504 -0.00116 -0.00535 0.00058 0.00159 0.00147 0.00037 0.00002 0.00188 0.00067 0.01624 0.00090 0.00470 0.00274 0.01132 -0.00187 -0.01576 0.00078 -0.00005 -0.00233 0.00027 -0.00094 -0.00113 -0.00023 0.00052 -0.00036 -0.00319 -0.00060 -0.00133 -0.00073 0.00858 -0.00009 0.00124 -0.00017 0.00007 0.00225 0.00316 -0.00050 0.00021 -0.00792 -0.00068 0.00073 -0.00164 -0.00194 -0.00317 -0.00347 -0.00000 -0.00030 0.00036 0.00510 -0.01814 -0.00030 0.00444 -0.01880 -0.00100 0.00374 -0.01950 0.00082 -0.00152 0.00007 -0.00227 0.00178 -0.00056 0.00436 0.00332 0.00317 0.00409 0.00305 0.00289 0.00136 0.00221 0.00034 0.00119 -0.00188 -0.00271 0.00980 0.00012 -0.00071 0.01180 0.00451 0.00609 0.00313 0.00472 0.00397 0.00501 0.01076 -0.00108 -0.00359 -0.00604 -0.00618 -0.01005 0.00629 0.00098 0.00003 -0.07330 -0.08048 -0.05680 -0.06114 -0.06832 -0.04464 0.00295 0.00074 0.00319 0.00097 1.82407 1.86643 3.39525 3.39265 3.35524 1.93076 2.94802 1.82385 1.82581 1.84232 1.84630 1.94438 1.92767 2.89097 3.55136 2.94012 1.85174 3.36359 3.48189 1.85970 1.82536 1.82580 3.30167 1.85734 1.86203 1.82400 1.85645 3.26668 1.87249 1.82459 1.85829 2.10707 2.13887 1.66881 1.77686 1.82561 1.68257 1.74156 1.83753 1.85618 1.87411 1.86699 2.13696 1.85879 2.19043 1.66283 1.72463 1.79650 2.77240 1.70337 1.94605 1.84886 2.77677 1.82927 1.94404 1.94032 1.55044 1.90516 2.01599 1.80665 2.26081 1.88657 1.83976 1.94293 1.70507 1.88153 2.01441 1.87087 2.89538 3.02014 3.06322 3.04641 3.04803 2.86136 3.17140 2.88266 2.93856 3.06943 3.06950 3.21004 3.29887 3.09156 3.25369 3.15291 3.18325 3.02574 -2.74547 1.69170 1.37672 -0.46929 -0.44823 -2.29425 -3.01552 -1.44498 1.03870 -1.09378 0.47677 2.96045 0.68889 2.25943 -1.54007 0.61340 2.57796 -1.45603 0.50853 3.12625 -1.19238 -1.54141 0.39895 2.20411 3.04133 -1.30149 0.50367 -0.35926 1.55184 1.59665 -2.77543 0.34921 2.14867 -1.97955 -1.62194 0.17751 2.33249 -2.82477 1.34858 -0.86620 -2.97603 2.82681 0.62601 -1.12483 2.95541 -0.86650 0.83570 0.66108 -1.24886 2.80431 -0.27442 -2.28152 -0.43899 -2.36673 1.71313 1.58965 -0.33810 -2.54142 3.13746 -0.94410 1.24194 -2.83961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.101874 0.016204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.499552e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 614.9479496486 28 28 28 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) -0.0264396696 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965266 0.000000 0.987688 1.564646 0.000000 4.638389 5.516894 4.282710 0.000000 4.510550 4.819651 3.985391 3.907828 0.000000 5.191454 5.650624 5.766473 5.053707 6.106456 0.000000 2.742588 3.278225 1.775583 3.751869 3.475480 6.768803 0.000000 2.944835 3.672931 2.118270 3.241499 4.012805 6.612979 0.974958 0.000000 4.084191 5.008050 3.898399 1.021595 4.374538 4.463891 3.742154 3.144837 0.000000 3.390835 4.258061 3.332918 1.642128 3.850696 3.758042 3.527245 3.147851 1.029435 0.000000 3.036891 3.573197 2.167086 3.280663 2.531360 6.382488 0.977089 1.551500 3.450801 3.159232 0.000000 3.767622 4.723498 3.490642 1.645415 4.702585 5.152414 3.234242 2.461868 1.019932 1.647382 3.198842 0.000000 4.002872 4.481733 3.443271 3.004098 0.965168 5.699303 2.845212 3.218597 3.453886 3.001686 1.878580 3.745107 0.000000 3.471515 3.983206 3.129759 2.847024 1.557969 4.752509 3.038204 3.319788 3.054540 2.366790 2.198026 3.457735 0.979656 0.000000 5.591145 6.369208 5.052657 1.560370 3.448808 6.141602 4.099363 3.801980 2.575847 2.972239 3.420043 3.025970 2.722342 3.017054 0.000000 5.098098 5.785757 4.529791 1.950555 2.466691 5.982936 3.609588 3.538665 2.827418 2.895006 2.785763 3.257057 1.780712 2.215742 0.984095 0.000000 4.748622 5.112900 5.304137 4.996181 5.424521 0.966205 6.336578 6.313564 4.495914 3.642749 5.896027 5.171721 5.122898 4.162470 5.954208 5.646206 0.000000 5.460499 5.800707 5.923268 5.236898 5.385431 1.530731 6.804395 6.829033 4.900408 4.086171 6.247694 5.684731 5.198600 4.295333 5.992609 5.663686 0.966203 0.000000 2.750490 3.393438 2.921967 2.965546 3.364797 3.201313 3.636715 3.634865 2.554809 1.528443 3.189939 3.005985 2.781613 1.845786 3.915694 3.475057 2.733215 3.203941 0.000000 1.796184 2.433952 2.133739 3.543985 3.678868 3.676050 3.247194 3.320821 3.021034 2.068934 3.021624 3.166857 3.124041 2.286376 4.538939 4.059010 3.191629 3.813454 0.982910 0.000000 3.341518 3.868812 3.717224 3.600042 4.022872 2.273683 4.602892 4.590866 3.125698 2.138575 4.161768 3.702368 3.568815 2.595660 4.578558 4.192994 1.748030 2.281737 0.985407 1.592888 0.000000 2.755517 3.431492 3.061425 4.929432 6.585627 5.842600 4.006257 3.499415 4.083144 3.926938 4.589091 3.390110 5.807999 5.318319 6.255197 6.184563 5.855061 6.717615 4.219035 3.568778 4.681404 0.000000 3.247606 3.747786 3.497693 5.759762 7.249794 6.740788 4.388152 3.930531 4.961763 4.842316 5.106396 4.188596 6.502029 6.081256 7.018224 6.934818 6.734980 7.611303 5.091453 4.369372 5.574682 0.965219 0.000000 1.794860 2.452018 2.218816 4.807078 5.894695 5.520597 3.466503 3.171496 4.024038 3.651899 4.007477 3.437939 5.194726 4.677847 6.042684 5.822856 5.381694 6.224721 3.630697 2.844618 4.128939 0.982438 1.549479 0.000000 3.655120 4.555593 3.248900 3.033961 5.421826 6.341012 2.857843 1.908390 2.572755 2.990911 3.278691 1.556157 4.498166 4.360143 4.104241 4.256915 6.323628 6.942445 4.015893 3.813189 4.793825 2.702828 3.228955 2.927246 0.000000 3.218280 4.089825 3.029582 3.693962 5.859063 6.133200 3.158612 2.343409 3.020676 3.221327 3.696189 2.085411 4.973198 4.688770 4.907805 4.978047 6.140266 6.862455 4.020001 3.635643 4.706178 1.729291 2.267849 2.099897 0.990800 0.000000 4.576596 5.457014 4.161566 3.512671 6.202669 7.064268 3.610605 2.641219 3.140340 3.754468 4.057471 2.155623 5.270257 5.208108 4.484422 4.796956 7.127788 7.737274 4.911467 4.759483 5.656565 3.240415 3.614826 3.666077 0.965529 1.574770 0.000000 6.309664 7.071405 5.846603 2.114621 3.819403 6.131985 5.004424 4.738549 3.087891 3.444622 4.266479 3.728041 3.243650 3.465848 0.965950 1.556702 5.981883 5.882617 4.313031 5.068791 4.816645 7.003900 7.812274 6.795409 4.947200 5.717856 5.299746 0.000000 H19O9(1+) 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 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2818,1.4357,1.4486;1.4004,1.8948,2.2894;1.3725,.4712,1.6409;-.9271,-1.4895,-1.3937;-2.0093,-1.5107,2.3612;-2.6593,3.2581,-1.397;1.3682,-1.3029,1.5683;1.6061,-1.3731,.6254;-.4528,-.6155,-1.6278;-.7332,.068,-.9109;.4058,-1.468,1.6039;.5487,-.7721,-1.5151;-1.4723,-1.467,1.5604;-1.5551,-.5521,1.2202;-1.6191,-2.7678,-.8265;-1.7214,-2.4576,.1018;-2.7518,3.0658,-.4547;-3.6835,2.8369,-.3402;-1.1504,.9669,.2528;-.3437,1.3142,.694;-1.7154,1.7342,.0016;2.897,1.56,-.7804;3.831,1.6454,-.5525;2.412,1.6436,.0699;2.0559,-.9763,-1.1863;2.4775,-.0818,-1.1252;2.5576,-1.4848,-1.8359;-2.5153,-2.8681,-1.1728; 0.6871246 0.6351712 0.4752614 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= 312 RedAO= T EigKep= 1.72D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768602307104 -688.768602307 1 6.863497243404e+02 -2.843773646764e+03 8.537221817422e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. 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= 48828 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.68D+01 1.16D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.12D+00 1.70D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.03D-02 1.23D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.48D-05 4.13D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.57D-08 1.41D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.61D-11 4.58D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.48D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.518 1.961 97.907 -2.063 1.603 92.704 91.283 1.869 89.952 -2.300 1.760 87.846 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4490.600S Tue Aug 1 12:50:09 2023 -19.17787 -19.14232 -19.14213 -19.13934 -19.13727 -19.13439 -19.13349 -19.12895 -19.12096 -1.08317 -1.03491 -1.03372 -1.03122 -1.02544 -1.02045 -1.01252 -1.01125 -1.00159 -0.57831 -0.57427 -0.55832 -0.55412 -0.55013 -0.54320 -0.54059 -0.53635 -0.53165 -0.52880 -0.45249 -0.44070 -0.42453 -0.41685 -0.40972 -0.40266 -0.39762 -0.39348 -0.37871 -0.34811 -0.34004 -0.33905 -0.33781 -0.33392 -0.33252 -0.32800 -0.32226 0.00126 0.03058 0.03560 0.04890 0.06637 0.07444 0.08391 0.09779 0.10327 0.11373 0.11872 0.12508 0.12509 0.13583 0.14302 0.15064 0.15377 0.15774 0.16017 0.17327 0.17923 0.18264 0.18460 0.18992 0.20309 0.20400 0.20602 0.21299 0.22347 0.23126 0.24044 0.24461 0.25449 0.25694 0.25845 0.26330 0.26567 0.27411 0.27795 0.28105 0.28574 0.29136 0.29575 0.30415 0.31278 0.32170 0.34581 0.35549 0.36489 0.37722 0.43239 0.44430 0.46110 0.46781 0.48712 0.50148 0.50677 0.51565 0.51932 0.52700 0.53703 0.54482 0.55307 0.56713 0.57675 0.58434 0.60030 0.60284 0.61468 0.64655 0.65606 0.66397 0.68552 0.70178 0.89521 0.91397 0.92008 0.93585 0.94570 0.95708 0.96207 0.97522 0.99030 1.01489 1.02470 1.02798 1.02975 1.04180 1.05080 1.05598 1.05738 1.06953 1.07368 1.08170 1.08956 1.10053 1.11008 1.11486 1.12606 1.13791 1.15315 1.20201 1.21761 1.24238 1.24916 1.26843 1.27892 1.28540 1.29615 1.30220 1.31515 1.32653 1.33619 1.35347 1.36869 1.37685 1.39359 1.40242 1.41393 1.43403 1.44096 1.44965 1.46235 1.47625 1.51353 1.53757 1.55593 1.56739 1.57699 1.58232 1.58883 1.59571 1.61122 1.63549 1.64065 1.66359 1.68470 1.70146 1.70791 1.73096 1.74524 1.77034 1.80267 1.82437 1.84977 1.88599 1.92218 1.96868 2.00672 2.01948 2.03603 2.04155 2.04814 2.08123 2.11969 2.18895 2.21639 2.22894 2.28003 2.29515 2.30105 2.34584 2.35947 2.36490 2.37635 2.41955 2.45378 2.53675 2.54759 2.56433 2.56715 2.57752 2.61505 2.63556 2.68144 2.69344 2.70712 2.71110 2.74187 2.75461 2.76886 2.79157 2.80630 2.81416 2.88802 2.89905 3.06969 3.07744 3.08438 3.08728 3.09737 3.11384 3.12108 3.12725 3.13679 3.14119 3.15814 3.16706 3.18313 3.19630 3.20327 3.21767 3.27111 3.28227 3.28605 3.29945 3.30212 3.31168 3.32051 3.34371 3.35076 3.36515 3.49544 3.65995 3.68340 3.70213 3.70314 3.70664 3.72656 3.74953 3.76806 3.85210 3.85768 3.87009 3.90176 3.90890 3.91903 3.93805 3.94066 3.94834 3.97478 4.96509 4.97553 4.98974 5.00894 5.02242 5.03228 5.04339 5.06044 5.14934 5.35588 5.36684 5.37590 5.40457 5.41604 5.45224 5.49103 5.50134 5.58874 5.62986 5.63316 5.64951 5.65586 5.67510 5.71159 5.71559 5.74511 5.75476 49.84940 49.85787 49.87049 49.89348 49.90530 49.91899 49.92558 49.94467 49.98466 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 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.711998 0.349879 0.370173 0.488102 0.357544 0.326389 -0.695201 0.356842 -0.622607 0.482771 0.360365 0.499133 -0.692161 0.362052 -0.720909 0.400161 -0.647661 0.325681 -0.877159 0.409298 0.517666 -0.729800 0.326416 0.399921 -0.777941 0.438707 0.367626 0.336711 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.008054 0.022005 0.847400 0.027436 0.015963 0.004409 0.049805 -0.003463 0.028392 1.00000 -1.80335474e+00 6.17190983e-01 -4.23864861e-01 9.75176171e+01 1.96077540e+00 9.79073041e+01 -2.06334173e+00 1.60307872e+00 9.27042245e+01 -16.0582 -6.0518 -0.0007 -0.0004 0.0003 5.4595 22.6914 37.0494 40.2496 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 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4045 36.6418 39.9950 52.7515 57.7256 68.0359 75.9546 83.9089 95.3439 106.0739 158.2987 166.5350 181.4819 193.3589 204.6512 216.4189 223.6655 230.4133 237.2339 265.7406 280.2594 292.3412 292.9138 304.3938 307.9212 313.6148 340.1690 347.6960 360.2484 415.8228 428.6194 447.8592 469.2469 493.8205 506.6613 539.8290 657.0229 662.7608 695.4521 727.2387 740.8543 761.9860 785.6940 803.4818 863.9491 891.6454 935.1873 988.7418 1354.8894 1588.6073 1593.2555 1594.7042 1603.3887 1613.3045 1614.7795 1625.2668 1631.1313 1724.9896 1754.7882 2525.7485 2660.1751 2831.0343 3278.9253 3325.9868 3374.1163 3424.1144 3436.5189 3473.3521 3518.1708 3565.3388 3624.1538 3775.0653 3820.4738 3825.7289 3828.5841 3831.3408 3832.8302 3854.3521 5.1627 3.9431 4.9584 5.1396 4.3813 1.2535 5.2105 5.5710 6.7690 6.3293 5.4491 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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)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7686023 4.856E-9 2.345E-5 0.2320933 0.2549203 -688.513682 -688.5127378 -688.5883369 2.7667917,-6.2998444,3.5330527,-6.0511855,7.9228636,-11.9931605 C01 [X(H19O9)] 1.0114697 -1.5033212 0.727756 -0.9737389 -0.0641059 -0.1582406 -0.1037717 -1.0780053 0.0453938 -0.1673405 0.0309948 -1.0269451 0.3515866 -0.0034217 0.0358213 0.0473126 0.3865343 -0.0434815 0.0598146 -0.0163065 0.3683543 0.5216242 0.303446 0.1325552 0.2908086 0.8964951 0.1305319 0.1191593 0.1097026 0.4166672 0.7073295 0.2880834 0.4293812 0.295648 0.636009 0.4488743 0.426459 0.4329456 1.0109997 0.4039641 -0.0244014 0.031499 -0.0345999 0.3552029 0.0801856 0.0186103 0.0189412 0.3563504 0.3443008 0.0637069 0.0441121 0.0568612 0.4054015 -0.0190101 0.0098697 0.0066805 0.3927106 -0.84176 -0.1395482 -0.0755246 -0.1141864 -1.1154483 -0.0168953 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-0.000017376 -0.000011616 -0.000003373 -0.000002756 -0.000023689 -0.000012552 0.000003605 0.000002483 -0.000016242 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4033,-.3356,-.1818;-3.2598,-.5261,.2206;-2.1357,.5592,.1396;2.1446,.5592,-.0061;.1886,.6497,3.3758;.9006,-4.3385,-.0738;-1.2555,2.0482,.5408;-.7102,2.0724,-.2671;1.6316,.0195,-.7055;.9785,-.583,-.1857;-.6643,1.708,1.2403;1.0669,.6765,-1.2439;.4161,.7517,2.4434;.2685,-.1214,2.0244;2.74,1.3864,1.1754;2.0167,1.2249,1.8229;.3967,-4.067,.7046;.9465,-4.3246,1.4562;-.0044,-1.3634,.6866;-.9202,-1.1777,.3816;.1256,-2.3402,.6851;-1.8388,.0072,-2.857;-2.5574,.4441,-3.3306;-2.1887,-.1683,-1.9559;.0936,1.6648,-1.9493;-.6017,1.1298,-2.4098;.495,2.2418,-2.6112;3.5255,.9618,1.544; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4033,-.3356,-.1818;-3.2598,-.5261,.2206;-2.1357,.5592,.1396;2.1446,.5592,-.0061;.1886,.6497,3.3758;.9006,-4.3385,-.0738;-1.2555,2.0482,.5408;-.7102,2.0724,-.2671;1.6316,.0195,-.7055;.9785,-.583,-.1857;-.6643,1.708,1.2403;1.0669,.6765,-1.2439;.4161,.7517,2.4434;.2685,-.1214,2.0244;2.74,1.3864,1.1754;2.0167,1.2249,1.8229;.3967,-4.067,.7046;.9465,-4.3246,1.4562;-.0044,-1.3634,.6866;-.9202,-1.1777,.3816;.1256,-2.3402,.6851;-1.8388,.0073,-2.857;-2.5574,.4441,-3.3306;-2.1887,-.1683,-1.9559;.0936,1.6648,-1.9493;-.6017,1.1298,-2.4098;.495,2.2418,-2.6112;3.5255,.9618,1.544; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF64 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 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 321 A 312 A 312 476 321 45 45 614.9479496486 28 28 28 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) -0.0264396696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965266 0.000000 0.987688 1.564646 0.000000 4.638389 5.516894 4.282710 0.000000 4.510550 4.819651 3.985391 3.907828 0.000000 5.191454 5.650624 5.766473 5.053707 6.106456 0.000000 2.742588 3.278225 1.775583 3.751869 3.475480 6.768803 0.000000 2.944835 3.672931 2.118270 3.241499 4.012805 6.612979 0.974958 0.000000 4.084191 5.008050 3.898399 1.021595 4.374538 4.463891 3.742154 3.144837 0.000000 3.390835 4.258061 3.332918 1.642128 3.850696 3.758042 3.527245 3.147851 1.029435 0.000000 3.036891 3.573197 2.167086 3.280663 2.531360 6.382488 0.977089 1.551500 3.450801 3.159232 0.000000 3.767622 4.723498 3.490642 1.645415 4.702585 5.152414 3.234242 2.461868 1.019932 1.647382 3.198842 0.000000 4.002872 4.481733 3.443271 3.004098 0.965168 5.699303 2.845212 3.218597 3.453886 3.001686 1.878580 3.745107 0.000000 3.471515 3.983206 3.129759 2.847024 1.557969 4.752509 3.038204 3.319788 3.054540 2.366790 2.198026 3.457735 0.979656 0.000000 5.591145 6.369208 5.052657 1.560370 3.448808 6.141602 4.099363 3.801980 2.575847 2.972239 3.420043 3.025970 2.722342 3.017054 0.000000 5.098098 5.785757 4.529791 1.950555 2.466691 5.982936 3.609588 3.538665 2.827418 2.895006 2.785763 3.257057 1.780712 2.215742 0.984095 0.000000 4.748622 5.112900 5.304137 4.996181 5.424521 0.966205 6.336578 6.313564 4.495914 3.642749 5.896027 5.171721 5.122898 4.162470 5.954208 5.646206 0.000000 5.460499 5.800707 5.923268 5.236898 5.385431 1.530731 6.804395 6.829033 4.900408 4.086171 6.247694 5.684731 5.198600 4.295333 5.992609 5.663686 0.966203 0.000000 2.750490 3.393438 2.921967 2.965546 3.364797 3.201313 3.636715 3.634865 2.554809 1.528443 3.189939 3.005985 2.781613 1.845786 3.915694 3.475057 2.733215 3.203941 0.000000 1.796184 2.433952 2.133739 3.543985 3.678868 3.676050 3.247194 3.320821 3.021034 2.068934 3.021624 3.166857 3.124041 2.286376 4.538939 4.059010 3.191629 3.813454 0.982910 0.000000 3.341518 3.868812 3.717224 3.600042 4.022872 2.273683 4.602892 4.590866 3.125698 2.138575 4.161768 3.702368 3.568815 2.595660 4.578558 4.192994 1.748030 2.281737 0.985407 1.592888 0.000000 2.755517 3.431492 3.061425 4.929432 6.585627 5.842600 4.006257 3.499415 4.083144 3.926938 4.589091 3.390110 5.807999 5.318319 6.255197 6.184563 5.855061 6.717615 4.219035 3.568778 4.681404 0.000000 3.247606 3.747786 3.497693 5.759762 7.249794 6.740788 4.388152 3.930531 4.961763 4.842316 5.106396 4.188596 6.502029 6.081256 7.018224 6.934818 6.734980 7.611303 5.091453 4.369372 5.574682 0.965219 0.000000 1.794860 2.452018 2.218816 4.807078 5.894695 5.520597 3.466503 3.171496 4.024038 3.651899 4.007477 3.437939 5.194726 4.677847 6.042684 5.822856 5.381694 6.224721 3.630697 2.844618 4.128939 0.982438 1.549479 0.000000 3.655120 4.555593 3.248900 3.033961 5.421826 6.341012 2.857843 1.908390 2.572755 2.990911 3.278691 1.556157 4.498166 4.360143 4.104241 4.256915 6.323628 6.942445 4.015893 3.813189 4.793825 2.702828 3.228955 2.927246 0.000000 3.218280 4.089825 3.029582 3.693962 5.859063 6.133200 3.158612 2.343409 3.020676 3.221327 3.696189 2.085411 4.973198 4.688770 4.907805 4.978047 6.140266 6.862455 4.020001 3.635643 4.706178 1.729291 2.267849 2.099897 0.990800 0.000000 4.576596 5.457014 4.161566 3.512671 6.202669 7.064268 3.610605 2.641219 3.140340 3.754468 4.057471 2.155623 5.270257 5.208108 4.484422 4.796956 7.127788 7.737274 4.911467 4.759483 5.656565 3.240415 3.614826 3.666077 0.965529 1.574770 0.000000 6.309664 7.071405 5.846603 2.114621 3.819403 6.131985 5.004424 4.738549 3.087891 3.444622 4.266479 3.728041 3.243650 3.465848 0.965950 1.556702 5.981883 5.882617 4.313031 5.068791 4.816645 7.003900 7.812274 6.795409 4.947200 5.717856 5.299746 0.000000 H19O9(1+) 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 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2818,1.4357,1.4486;1.4004,1.8948,2.2894;1.3725,.4712,1.6409;-.9271,-1.4895,-1.3937;-2.0093,-1.5107,2.3612;-2.6593,3.2581,-1.397;1.3682,-1.3029,1.5683;1.6061,-1.3731,.6254;-.4528,-.6155,-1.6278;-.7332,.068,-.9109;.4058,-1.468,1.6039;.5487,-.7721,-1.5151;-1.4723,-1.467,1.5604;-1.5551,-.5521,1.2202;-1.6191,-2.7678,-.8265;-1.7214,-2.4576,.1018;-2.7518,3.0658,-.4547;-3.6835,2.8369,-.3402;-1.1504,.9669,.2528;-.3437,1.3142,.694;-1.7154,1.7342,.0016;2.897,1.56,-.7804;3.831,1.6454,-.5525;2.412,1.6436,.0699;2.0559,-.9763,-1.1863;2.4775,-.0818,-1.1252;2.5576,-1.4848,-1.8359;-2.5153,-2.8681,-1.1728; 0.6871246 0.6351712 0.4752614 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= 312 RedAO= T EigKep= 1.72D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768602307079 -688.768602307 1 6.863497342188e+02 -2.843773649568e+03 8.537221746672e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT83S Tue Aug 1 12:50:20 2023 -19.17787 -19.14232 -19.14213 -19.13934 -19.13727 -19.13439 -19.13349 -19.12895 -19.12096 -1.08317 -1.03491 -1.03372 -1.03122 -1.02544 -1.02045 -1.01252 -1.01125 -1.00159 -0.57831 -0.57427 -0.55832 -0.55412 -0.55013 -0.54320 -0.54059 -0.53635 -0.53165 -0.52880 -0.45249 -0.44070 -0.42453 -0.41685 -0.40972 -0.40266 -0.39762 -0.39348 -0.37871 -0.34811 -0.34004 -0.33905 -0.33781 -0.33392 -0.33253 -0.32800 -0.32226 0.00126 0.03058 0.03560 0.04890 0.06637 0.07444 0.08391 0.09779 0.10327 0.11373 0.11872 0.12508 0.12509 0.13583 0.14302 0.15064 0.15377 0.15774 0.16017 0.17327 0.17923 0.18264 0.18460 0.18992 0.20309 0.20400 0.20602 0.21299 0.22347 0.23126 0.24044 0.24461 0.25449 0.25694 0.25845 0.26330 0.26567 0.27411 0.27795 0.28105 0.28574 0.29136 0.29575 0.30415 0.31278 0.32170 0.34581 0.35549 0.36489 0.37722 0.43239 0.44430 0.46110 0.46781 0.48712 0.50148 0.50677 0.51565 0.51932 0.52700 0.53703 0.54482 0.55307 0.56713 0.57675 0.58434 0.60030 0.60284 0.61468 0.64655 0.65606 0.66397 0.68552 0.70178 0.89521 0.91397 0.92008 0.93585 0.94570 0.95708 0.96207 0.97522 0.99030 1.01489 1.02470 1.02798 1.02975 1.04180 1.05080 1.05598 1.05738 1.06953 1.07368 1.08170 1.08956 1.10053 1.11008 1.11486 1.12606 1.13792 1.15315 1.20201 1.21761 1.24238 1.24916 1.26843 1.27892 1.28540 1.29615 1.30220 1.31515 1.32653 1.33619 1.35347 1.36869 1.37685 1.39359 1.40242 1.41393 1.43403 1.44096 1.44965 1.46235 1.47625 1.51353 1.53757 1.55593 1.56739 1.57699 1.58232 1.58883 1.59571 1.61122 1.63549 1.64065 1.66359 1.68470 1.70146 1.70791 1.73096 1.74524 1.77034 1.80267 1.82437 1.84977 1.88599 1.92218 1.96868 2.00672 2.01948 2.03603 2.04155 2.04814 2.08123 2.11969 2.18895 2.21639 2.22894 2.28003 2.29515 2.30105 2.34584 2.35947 2.36490 2.37635 2.41955 2.45378 2.53675 2.54759 2.56433 2.56715 2.57752 2.61505 2.63556 2.68144 2.69344 2.70712 2.71110 2.74187 2.75461 2.76886 2.79157 2.80630 2.81416 2.88802 2.89905 3.06969 3.07744 3.08438 3.08728 3.09737 3.11384 3.12108 3.12725 3.13679 3.14119 3.15814 3.16706 3.18313 3.19630 3.20327 3.21767 3.27111 3.28227 3.28605 3.29945 3.30212 3.31168 3.32051 3.34371 3.35076 3.36515 3.49544 3.65995 3.68340 3.70213 3.70314 3.70664 3.72656 3.74953 3.76806 3.85210 3.85768 3.87009 3.90176 3.90890 3.91903 3.93805 3.94066 3.94834 3.97478 4.96509 4.97553 4.98974 5.00894 5.02242 5.03228 5.04339 5.06044 5.14934 5.35588 5.36684 5.37590 5.40457 5.41604 5.45224 5.49103 5.50134 5.58873 5.62986 5.63316 5.64951 5.65586 5.67510 5.71159 5.71559 5.74511 5.75476 49.84940 49.85787 49.87049 49.89348 49.90530 49.91899 49.92558 49.94467 49.98466 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 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.711999 0.349879 0.370173 0.488102 0.357545 0.326389 -0.695201 0.356842 -0.622606 0.482771 0.360364 0.499133 -0.692162 0.362052 -0.720909 0.400161 -0.647662 0.325681 -0.877159 0.409298 0.517666 -0.729799 0.326415 0.399920 -0.777940 0.438707 0.367625 0.336711 1.00000 -4.5837 1.5687 -1.0774 4.9630 -13.0885 -53.1022 -45.6771 1.3106 -1.4021 6.1166 24.2008 -15.8129 -8.3879 1.3106 -1.4021 6.1166 -33.0396 18.5424 16.3411 -36.5554 27.0127 -31.5680 -18.4411 8.6312 -17.6062 47.3224 -620.7516 -1249.7476 -484.1940 -26.0992 -7.8273 -5.9758 -22.8843 -38.1492 37.8773 -204.9811 -219.0871 -212.9527 17.4150 68.7993 7.7359 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-002 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF64 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7686023 RMSD=7.384e-09 Dipole=1.0114712,-1.5033212,0.7277559 Quadrupole=2.7667902,-6.2998414,3.5330513,-6.0511967,7.9228579,-11.9931599 PG=C01 [X(H19O9)] 0 -2.4033208309 -0.3355560643 -0.1817625734 0 -3.2597752554 -0.5261319117 0.2206128272 0 -2.1356755465 0.559206535 0.1396294367 0 2.1445562078 0.5592017032 -0.0060527433 0 0.1885839645 0.6496561594 3.3758272815 0 0.9005662129 -4.3385384366 -0.0737817798 0 -1.2555051848 2.0481976291 0.540751857 0 -0.7101829336 2.0723596758 -0.2670746379 0 1.6315516743 0.0195452057 -0.7055193155 0 0.9784735026 -0.582971304 -0.1857118467 0 -0.664278874 1.7079910608 1.240333437 0 1.0669178124 0.6764844926 -1.2439258605 0 0.4160977778 0.751745031 2.4434300534 0 0.2684694645 -0.1213709388 2.0243823874 0 2.7399951163 1.3864285019 1.1754304819 0 2.0167169581 1.2249392316 1.8229126079 0 0.3966903052 -4.0669978895 0.704630806 0 0.9465359237 -4.324616687 1.4561958673 0 -0.00443868 -1.3634383694 0.6865804944 0 -0.9201919883 -1.1777134518 0.3815979734 0 0.1256448289 -2.3402204462 0.685070167 0 -1.8387845623 0.0072496031 -2.8569552703 0 -2.5574407452 0.4440691129 -3.3306318632 0 -2.1886879384 -0.1682582813 -1.9558726881 0 0.0935753366 1.6647714874 -1.9492747861 0 -0.6016689538 1.1297702522 -2.4098106989 0 0.4950130651 2.2418129286 -2.6111791145 0 3.5254582645 0.9618405437 1.5439840053 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4033,-.3356,-.1818;-3.2598,-.5261,.2206;-2.1357,.5592,.1396;2.1446,.5592,-.0061;.1886,.6497,3.3758;.9006,-4.3385,-.0738;-1.2555,2.0482,.5408;-.7102,2.0724,-.2671;1.6316,.0195,-.7055;.9785,-.583,-.1857;-.6643,1.708,1.2403;1.0669,.6765,-1.2439;.4161,.7517,2.4434;.2685,-.1214,2.0244;2.74,1.3864,1.1754;2.0167,1.2249,1.8229;.3967,-4.067,.7046;.9465,-4.3246,1.4562;-.0044,-1.3634,.6866;-.9202,-1.1777,.3816;.1256,-2.3402,.6851;-1.8388,.0073,-2.857;-2.5574,.4441,-3.3306;-2.1887,-.1683,-1.9559;.0936,1.6648,-1.9493;-.6017,1.1298,-2.4098;.495,2.2418,-2.6112;3.5255,.9618,1.544; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF64 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 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 321 A 312 A 312 476 321 45 45 614.9479496486 28 28 28 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) -0.0264396696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965266 0.000000 0.987688 1.564646 0.000000 4.638389 5.516894 4.282710 0.000000 4.510550 4.819651 3.985391 3.907828 0.000000 5.191454 5.650624 5.766473 5.053707 6.106456 0.000000 2.742588 3.278225 1.775583 3.751869 3.475480 6.768803 0.000000 2.944835 3.672931 2.118270 3.241499 4.012805 6.612979 0.974958 0.000000 4.084191 5.008050 3.898399 1.021595 4.374538 4.463891 3.742154 3.144837 0.000000 3.390835 4.258061 3.332918 1.642128 3.850696 3.758042 3.527245 3.147851 1.029435 0.000000 3.036891 3.573197 2.167086 3.280663 2.531360 6.382488 0.977089 1.551500 3.450801 3.159232 0.000000 3.767622 4.723498 3.490642 1.645415 4.702585 5.152414 3.234242 2.461868 1.019932 1.647382 3.198842 0.000000 4.002872 4.481733 3.443271 3.004098 0.965168 5.699303 2.845212 3.218597 3.453886 3.001686 1.878580 3.745107 0.000000 3.471515 3.983206 3.129759 2.847024 1.557969 4.752509 3.038204 3.319788 3.054540 2.366790 2.198026 3.457735 0.979656 0.000000 5.591145 6.369208 5.052657 1.560370 3.448808 6.141602 4.099363 3.801980 2.575847 2.972239 3.420043 3.025970 2.722342 3.017054 0.000000 5.098098 5.785757 4.529791 1.950555 2.466691 5.982936 3.609588 3.538665 2.827418 2.895006 2.785763 3.257057 1.780712 2.215742 0.984095 0.000000 4.748622 5.112900 5.304137 4.996181 5.424521 0.966205 6.336578 6.313564 4.495914 3.642749 5.896027 5.171721 5.122898 4.162470 5.954208 5.646206 0.000000 5.460499 5.800707 5.923268 5.236898 5.385431 1.530731 6.804395 6.829033 4.900408 4.086171 6.247694 5.684731 5.198600 4.295333 5.992609 5.663686 0.966203 0.000000 2.750490 3.393438 2.921967 2.965546 3.364797 3.201313 3.636715 3.634865 2.554809 1.528443 3.189939 3.005985 2.781613 1.845786 3.915694 3.475057 2.733215 3.203941 0.000000 1.796184 2.433952 2.133739 3.543985 3.678868 3.676050 3.247194 3.320821 3.021034 2.068934 3.021624 3.166857 3.124041 2.286376 4.538939 4.059010 3.191629 3.813454 0.982910 0.000000 3.341518 3.868812 3.717224 3.600042 4.022872 2.273683 4.602892 4.590866 3.125698 2.138575 4.161768 3.702368 3.568815 2.595660 4.578558 4.192994 1.748030 2.281737 0.985407 1.592888 0.000000 2.755517 3.431492 3.061425 4.929432 6.585627 5.842600 4.006257 3.499415 4.083144 3.926938 4.589091 3.390110 5.807999 5.318319 6.255197 6.184563 5.855061 6.717615 4.219035 3.568778 4.681404 0.000000 3.247606 3.747786 3.497693 5.759762 7.249794 6.740788 4.388152 3.930531 4.961763 4.842316 5.106396 4.188596 6.502029 6.081256 7.018224 6.934818 6.734980 7.611303 5.091453 4.369372 5.574682 0.965219 0.000000 1.794860 2.452018 2.218816 4.807078 5.894695 5.520597 3.466503 3.171496 4.024038 3.651899 4.007477 3.437939 5.194726 4.677847 6.042684 5.822856 5.381694 6.224721 3.630697 2.844618 4.128939 0.982438 1.549479 0.000000 3.655120 4.555593 3.248900 3.033961 5.421826 6.341012 2.857843 1.908390 2.572755 2.990911 3.278691 1.556157 4.498166 4.360143 4.104241 4.256915 6.323628 6.942445 4.015893 3.813189 4.793825 2.702828 3.228955 2.927246 0.000000 3.218280 4.089825 3.029582 3.693962 5.859063 6.133200 3.158612 2.343409 3.020676 3.221327 3.696189 2.085411 4.973198 4.688770 4.907805 4.978047 6.140266 6.862455 4.020001 3.635643 4.706178 1.729291 2.267849 2.099897 0.990800 0.000000 4.576596 5.457014 4.161566 3.512671 6.202669 7.064268 3.610605 2.641219 3.140340 3.754468 4.057471 2.155623 5.270257 5.208108 4.484422 4.796956 7.127788 7.737274 4.911467 4.759483 5.656565 3.240415 3.614826 3.666077 0.965529 1.574770 0.000000 6.309664 7.071405 5.846603 2.114621 3.819403 6.131985 5.004424 4.738549 3.087891 3.444622 4.266479 3.728041 3.243650 3.465848 0.965950 1.556702 5.981883 5.882617 4.313031 5.068791 4.816645 7.003900 7.812274 6.795409 4.947200 5.717856 5.299746 0.000000 H19O9(1+) 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 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2818,1.4357,1.4486;1.4004,1.8948,2.2894;1.3725,.4712,1.6409;-.9271,-1.4895,-1.3937;-2.0093,-1.5107,2.3612;-2.6593,3.2581,-1.397;1.3682,-1.3029,1.5683;1.6061,-1.3731,.6254;-.4528,-.6155,-1.6278;-.7332,.068,-.9109;.4058,-1.468,1.6039;.5487,-.7721,-1.5151;-1.4723,-1.467,1.5604;-1.5551,-.5521,1.2202;-1.6191,-2.7678,-.8265;-1.7214,-2.4576,.1018;-2.7518,3.0658,-.4547;-3.6835,2.8369,-.3402;-1.1504,.9669,.2528;-.3437,1.3142,.694;-1.7154,1.7342,.0016;2.897,1.56,-.7804;3.831,1.6454,-.5525;2.412,1.6436,.0699;2.0559,-.9763,-1.1863;2.4775,-.0818,-1.1252;2.5576,-1.4848,-1.8359;-2.5153,-2.8681,-1.1728; 0.6871246 0.6351712 0.4752614 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= 312 RedAO= T EigKep= 1.72D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768602307080 -688.768602307 1 6.863497342188e+02 -2.843773649568e+03 8.537221746672e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1371.700S Tue Aug 1 12:53:35 2023 -19.17787 -19.14232 -19.14213 -19.13934 -19.13727 -19.13439 -19.13349 -19.12895 -19.12096 -1.08317 -1.03491 -1.03372 -1.03122 -1.02544 -1.02045 -1.01252 -1.01125 -1.00159 -0.57831 -0.57427 -0.55832 -0.55412 -0.55013 -0.54320 -0.54059 -0.53635 -0.53165 -0.52880 -0.45249 -0.44070 -0.42453 -0.41685 -0.40972 -0.40266 -0.39762 -0.39348 -0.37871 -0.34811 -0.34004 -0.33905 -0.33781 -0.33392 -0.33253 -0.32800 -0.32226 0.00126 0.03058 0.03560 0.04890 0.06637 0.07444 0.08391 0.09779 0.10327 0.11373 0.11872 0.12508 0.12509 0.13583 0.14302 0.15064 0.15377 0.15774 0.16017 0.17327 0.17923 0.18264 0.18460 0.18992 0.20309 0.20400 0.20602 0.21299 0.22347 0.23126 0.24044 0.24461 0.25449 0.25694 0.25845 0.26330 0.26567 0.27411 0.27795 0.28105 0.28574 0.29136 0.29575 0.30415 0.31278 0.32170 0.34581 0.35549 0.36489 0.37722 0.43239 0.44430 0.46110 0.46781 0.48712 0.50148 0.50677 0.51565 0.51932 0.52700 0.53703 0.54482 0.55307 0.56713 0.57675 0.58434 0.60030 0.60284 0.61468 0.64655 0.65606 0.66397 0.68552 0.70178 0.89521 0.91397 0.92008 0.93585 0.94570 0.95708 0.96207 0.97522 0.99030 1.01489 1.02470 1.02798 1.02975 1.04180 1.05080 1.05598 1.05738 1.06953 1.07368 1.08170 1.08956 1.10053 1.11008 1.11486 1.12606 1.13792 1.15315 1.20201 1.21761 1.24238 1.24916 1.26843 1.27892 1.28540 1.29615 1.30220 1.31515 1.32653 1.33619 1.35347 1.36869 1.37685 1.39359 1.40242 1.41393 1.43403 1.44096 1.44965 1.46235 1.47625 1.51353 1.53757 1.55593 1.56739 1.57699 1.58232 1.58883 1.59571 1.61122 1.63549 1.64065 1.66359 1.68470 1.70146 1.70791 1.73096 1.74524 1.77034 1.80267 1.82437 1.84977 1.88599 1.92218 1.96868 2.00672 2.01948 2.03603 2.04155 2.04814 2.08123 2.11969 2.18895 2.21639 2.22894 2.28003 2.29515 2.30105 2.34584 2.35947 2.36490 2.37635 2.41955 2.45378 2.53675 2.54759 2.56433 2.56715 2.57752 2.61505 2.63556 2.68144 2.69344 2.70712 2.71110 2.74187 2.75461 2.76886 2.79157 2.80630 2.81416 2.88802 2.89905 3.06969 3.07744 3.08438 3.08728 3.09737 3.11384 3.12108 3.12725 3.13679 3.14119 3.15814 3.16706 3.18313 3.19630 3.20327 3.21767 3.27111 3.28227 3.28605 3.29945 3.30212 3.31168 3.32051 3.34371 3.35076 3.36515 3.49544 3.65995 3.68340 3.70213 3.70314 3.70664 3.72656 3.74953 3.76806 3.85210 3.85768 3.87009 3.90176 3.90890 3.91903 3.93805 3.94066 3.94834 3.97478 4.96509 4.97553 4.98974 5.00894 5.02242 5.03228 5.04339 5.06044 5.14934 5.35588 5.36684 5.37590 5.40457 5.41604 5.45224 5.49103 5.50134 5.58873 5.62986 5.63316 5.64951 5.65586 5.67510 5.71159 5.71559 5.74511 5.75476 49.84940 49.85787 49.87049 49.89348 49.90530 49.91899 49.92558 49.94467 49.98466 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 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.711999 0.349879 0.370173 0.488102 0.357545 0.326389 -0.695201 0.356842 -0.622606 0.482771 0.360364 0.499133 -0.692162 0.362052 -0.720909 0.400161 -0.647662 0.325681 -0.877159 0.409298 0.517666 -0.729799 0.326415 0.399920 -0.777940 0.438707 0.367625 0.336711 1.00000 -4.5837 1.5687 -1.0774 4.9630 -13.0885 -53.1022 -45.6771 1.3106 -1.4021 6.1166 24.2008 -15.8129 -8.3879 1.3106 -1.4021 6.1166 -33.0396 18.5424 16.3411 -36.5554 27.0127 -31.5680 -18.4411 8.6312 -17.6062 47.3224 -620.7516 -1249.7476 -484.1940 -26.0992 -7.8273 -5.9758 -22.8843 -38.1492 37.8773 -204.9811 -219.0871 -212.9527 17.4150 68.7993 7.7359 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-002 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF64 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7686023 RMSD=7.384e-09 Dipole=1.0114712,-1.5033212,0.7277559 Quadrupole=2.7667902,-6.2998414,3.5330513,-6.0511967,7.9228579,-11.9931599 PG=C01 [X(H19O9)] 0 -2.4033208309 -0.3355560643 -0.1817625734 0 -3.2597752554 -0.5261319117 0.2206128272 0 -2.1356755465 0.559206535 0.1396294367 0 2.1445562078 0.5592017032 -0.0060527433 0 0.1885839645 0.6496561594 3.3758272815 0 0.9005662129 -4.3385384366 -0.0737817798 0 -1.2555051848 2.0481976291 0.540751857 0 -0.7101829336 2.0723596758 -0.2670746379 0 1.6315516743 0.0195452057 -0.7055193155 0 0.9784735026 -0.582971304 -0.1857118467 0 -0.664278874 1.7079910608 1.240333437 0 1.0669178124 0.6764844926 -1.2439258605 0 0.4160977778 0.751745031 2.4434300534 0 0.2684694645 -0.1213709388 2.0243823874 0 2.7399951163 1.3864285019 1.1754304819 0 2.0167169581 1.2249392316 1.8229126079 0 0.3966903052 -4.0669978895 0.704630806 0 0.9465359237 -4.324616687 1.4561958673 0 -0.00443868 -1.3634383694 0.6865804944 0 -0.9201919883 -1.1777134518 0.3815979734 0 0.1256448289 -2.3402204462 0.685070167 0 -1.8387845623 0.0072496031 -2.8569552703 0 -2.5574407452 0.4440691129 -3.3306318632 0 -2.1886879384 -0.1682582813 -1.9558726881 0 0.0935753366 1.6647714874 -1.9492747861 0 -0.6016689538 1.1297702522 -2.4098106989 0 0.4950130651 2.2418129286 -2.6111791145 0 3.5254582645 0.9618405437 1.5439840053 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4033,-.3356,-.1818;-3.2598,-.5261,.2206;-2.1357,.5592,.1396;2.1446,.5592,-.0061;.1886,.6497,3.3758;.9006,-4.3385,-.0738;-1.2555,2.0482,.5408;-.7102,2.0724,-.2671;1.6316,.0195,-.7055;.9785,-.583,-.1857;-.6643,1.708,1.2403;1.0669,.6765,-1.2439;.4161,.7517,2.4434;.2685,-.1214,2.0244;2.74,1.3864,1.1754;2.0167,1.2249,1.8229;.3967,-4.067,.7046;.9465,-4.3246,1.4562;-.0044,-1.3634,.6866;-.9202,-1.1777,.3816;.1256,-2.3402,.6851;-1.8388,.0073,-2.857;-2.5574,.4441,-3.3306;-2.1887,-.1683,-1.9559;.0936,1.6648,-1.9493;-.6017,1.1298,-2.4098;.495,2.2418,-2.6112;3.5255,.9618,1.544; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF64 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 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 576 A 522 A 522 731 576 45 45 614.9479496486 28 28 28 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) -0.0264396696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965266 0.000000 0.987688 1.564646 0.000000 4.638389 5.516894 4.282710 0.000000 4.510550 4.819651 3.985391 3.907828 0.000000 5.191454 5.650624 5.766473 5.053707 6.106456 0.000000 2.742588 3.278225 1.775583 3.751869 3.475480 6.768803 0.000000 2.944835 3.672931 2.118270 3.241499 4.012805 6.612979 0.974958 0.000000 4.084191 5.008050 3.898399 1.021595 4.374538 4.463891 3.742154 3.144837 0.000000 3.390835 4.258061 3.332918 1.642128 3.850696 3.758042 3.527245 3.147851 1.029435 0.000000 3.036891 3.573197 2.167086 3.280663 2.531360 6.382488 0.977089 1.551500 3.450801 3.159232 0.000000 3.767622 4.723498 3.490642 1.645415 4.702585 5.152414 3.234242 2.461868 1.019932 1.647382 3.198842 0.000000 4.002872 4.481733 3.443271 3.004098 0.965168 5.699303 2.845212 3.218597 3.453886 3.001686 1.878580 3.745107 0.000000 3.471515 3.983206 3.129759 2.847024 1.557969 4.752509 3.038204 3.319788 3.054540 2.366790 2.198026 3.457735 0.979656 0.000000 5.591145 6.369208 5.052657 1.560370 3.448808 6.141602 4.099363 3.801980 2.575847 2.972239 3.420043 3.025970 2.722342 3.017054 0.000000 5.098098 5.785757 4.529791 1.950555 2.466691 5.982936 3.609588 3.538665 2.827418 2.895006 2.785763 3.257057 1.780712 2.215742 0.984095 0.000000 4.748622 5.112900 5.304137 4.996181 5.424521 0.966205 6.336578 6.313564 4.495914 3.642749 5.896027 5.171721 5.122898 4.162470 5.954208 5.646206 0.000000 5.460499 5.800707 5.923268 5.236898 5.385431 1.530731 6.804395 6.829033 4.900408 4.086171 6.247694 5.684731 5.198600 4.295333 5.992609 5.663686 0.966203 0.000000 2.750490 3.393438 2.921967 2.965546 3.364797 3.201313 3.636715 3.634865 2.554809 1.528443 3.189939 3.005985 2.781613 1.845786 3.915694 3.475057 2.733215 3.203941 0.000000 1.796184 2.433952 2.133739 3.543985 3.678868 3.676050 3.247194 3.320821 3.021034 2.068934 3.021624 3.166857 3.124041 2.286376 4.538939 4.059010 3.191629 3.813454 0.982910 0.000000 3.341518 3.868812 3.717224 3.600042 4.022872 2.273683 4.602892 4.590866 3.125698 2.138575 4.161768 3.702368 3.568815 2.595660 4.578558 4.192994 1.748030 2.281737 0.985407 1.592888 0.000000 2.755517 3.431492 3.061425 4.929432 6.585627 5.842600 4.006257 3.499415 4.083144 3.926938 4.589091 3.390110 5.807999 5.318319 6.255197 6.184563 5.855061 6.717615 4.219035 3.568778 4.681404 0.000000 3.247606 3.747786 3.497693 5.759762 7.249794 6.740788 4.388152 3.930531 4.961763 4.842316 5.106396 4.188596 6.502029 6.081256 7.018224 6.934818 6.734980 7.611303 5.091453 4.369372 5.574682 0.965219 0.000000 1.794860 2.452018 2.218816 4.807078 5.894695 5.520597 3.466503 3.171496 4.024038 3.651899 4.007477 3.437939 5.194726 4.677847 6.042684 5.822856 5.381694 6.224721 3.630697 2.844618 4.128939 0.982438 1.549479 0.000000 3.655120 4.555593 3.248900 3.033961 5.421826 6.341012 2.857843 1.908390 2.572755 2.990911 3.278691 1.556157 4.498166 4.360143 4.104241 4.256915 6.323628 6.942445 4.015893 3.813189 4.793825 2.702828 3.228955 2.927246 0.000000 3.218280 4.089825 3.029582 3.693962 5.859063 6.133200 3.158612 2.343409 3.020676 3.221327 3.696189 2.085411 4.973198 4.688770 4.907805 4.978047 6.140266 6.862455 4.020001 3.635643 4.706178 1.729291 2.267849 2.099897 0.990800 0.000000 4.576596 5.457014 4.161566 3.512671 6.202669 7.064268 3.610605 2.641219 3.140340 3.754468 4.057471 2.155623 5.270257 5.208108 4.484422 4.796956 7.127788 7.737274 4.911467 4.759483 5.656565 3.240415 3.614826 3.666077 0.965529 1.574770 0.000000 6.309664 7.071405 5.846603 2.114621 3.819403 6.131985 5.004424 4.738549 3.087891 3.444622 4.266479 3.728041 3.243650 3.465848 0.965950 1.556702 5.981883 5.882617 4.313031 5.068791 4.816645 7.003900 7.812274 6.795409 4.947200 5.717856 5.299746 0.000000 H19O9(1+) 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 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2818,1.4357,1.4486;1.4004,1.8948,2.2894;1.3725,.4712,1.6409;-.9271,-1.4895,-1.3937;-2.0093,-1.5107,2.3612;-2.6593,3.2581,-1.397;1.3682,-1.3029,1.5683;1.6061,-1.3731,.6254;-.4528,-.6155,-1.6278;-.7332,.068,-.9109;.4058,-1.468,1.6039;.5487,-.7721,-1.5151;-1.4723,-1.467,1.5604;-1.5551,-.5521,1.2202;-1.6191,-2.7678,-.8265;-1.7214,-2.4576,.1018;-2.7518,3.0658,-.4547;-3.6835,2.8369,-.3402;-1.1504,.9669,.2528;-.3437,1.3142,.694;-1.7154,1.7342,.0016;2.897,1.56,-.7804;3.831,1.6454,-.5525;2.412,1.6436,.0699;2.0559,-.9763,-1.1863;2.4775,-.0818,-1.1252;2.5576,-1.4848,-1.8359;-2.5153,-2.8681,-1.1728; 0.6871246 0.6351712 0.4752614 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= 522 RedAO= T EigKep= 1.02D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.776032634594 -688.792951353438 -0.016918718845 -688.793016299695 -0.000064946257 -688.793028165319 -0.000011865624 -688.793034546614 -0.000006381294 -688.793034601435 -0.000000054821 -688.793034628156 -0.000000026721 -688.793034628248 -0.000000000091 -688.793034628327 -0.000000000079 -688.793034628 9 6.862914235680e+02 -2.843891800324e+03 8.538742037532e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1324.500S Tue Aug 1 12:56:21 2023 -19.17751 -19.14203 -19.14184 -19.13919 -19.13708 -19.13405 -19.13332 -19.12883 -19.12094 -1.08228 -1.03405 -1.03288 -1.03026 -1.02452 -1.01953 -1.01158 -1.01037 -1.00060 -0.57734 -0.57336 -0.55740 -0.55315 -0.54915 -0.54208 -0.53957 -0.53538 -0.53063 -0.52782 -0.45241 -0.44073 -0.42462 -0.41703 -0.40987 -0.40287 -0.39780 -0.39364 -0.37894 -0.34843 -0.34031 -0.33935 -0.33805 -0.33421 -0.33271 -0.32829 -0.32258 0.00026 0.02934 0.03411 0.04687 0.06457 0.07250 0.08258 0.09608 0.10237 0.11211 0.11745 0.12378 0.12447 0.13453 0.14192 0.14862 0.15234 0.15610 0.15897 0.17180 0.17686 0.17933 0.18255 0.18764 0.20063 0.20149 0.20307 0.20887 0.22065 0.22695 0.23773 0.24038 0.24932 0.25311 0.25464 0.25951 0.26205 0.27127 0.27378 0.27838 0.28081 0.28869 0.29103 0.29577 0.30737 0.31330 0.33577 0.34717 0.35387 0.35753 0.41256 0.43229 0.44614 0.45633 0.46826 0.48146 0.48538 0.48789 0.49399 0.49721 0.50321 0.51199 0.51906 0.52605 0.52734 0.53940 0.54317 0.55456 0.56272 0.56671 0.57411 0.59243 0.61121 0.62332 0.62818 0.63931 0.64109 0.65007 0.67025 0.67841 0.69253 0.70182 0.70482 0.72181 0.72846 0.73081 0.75341 0.75612 0.75911 0.77653 0.78546 0.80384 0.81124 0.82107 0.82712 0.83896 0.84550 0.84677 0.85988 0.86533 0.87182 0.88169 0.88521 0.89648 0.90701 0.91329 0.92148 0.92742 0.93387 0.93975 0.94437 0.95188 0.95957 0.97047 0.98023 0.99113 1.00047 1.01207 1.01349 1.02046 1.02884 1.03745 1.04428 1.04789 1.05295 1.06328 1.07468 1.08285 1.08387 1.09070 1.09893 1.11072 1.12352 1.12990 1.13620 1.15512 1.16210 1.16922 1.17181 1.17977 1.19338 1.20319 1.21608 1.21724 1.22325 1.23306 1.23752 1.25021 1.26643 1.27375 1.28830 1.30119 1.30629 1.31950 1.32340 1.32865 1.34405 1.35180 1.36926 1.38129 1.39670 1.40801 1.41444 1.43746 1.45127 1.47791 1.48186 1.49552 1.51081 1.52948 1.53227 1.54141 1.54518 1.55749 1.56034 1.56536 1.58354 1.60263 1.61153 1.61966 1.62548 1.63445 1.64482 1.66204 1.69054 1.71597 1.73021 1.74296 1.77170 1.78923 1.80966 1.83676 1.84882 1.87484 1.89407 1.91522 1.94249 1.99084 2.05036 2.05416 2.10357 2.12904 2.16669 2.18145 2.19618 2.21307 2.26564 2.27425 2.31419 2.32385 2.37599 2.40998 2.67230 2.69619 2.70631 2.72608 2.73150 2.74999 2.76355 2.77424 2.77919 2.81054 2.83546 2.86896 2.88331 2.90082 2.90517 2.96693 3.01112 3.02385 3.08259 3.09923 3.11771 3.12966 3.14666 3.15182 3.16189 3.17493 3.21015 3.23126 3.24746 3.26272 3.26801 3.28804 3.29349 3.30187 3.31415 3.32399 3.33202 3.34567 3.34980 3.36373 3.38238 3.39436 3.40311 3.42442 3.42960 3.43946 3.44449 3.45766 3.46658 3.47364 3.47933 3.49237 3.50668 3.51401 3.51980 3.52639 3.54145 3.54993 3.56761 3.57828 3.58795 3.60127 3.61818 3.63392 3.66036 3.77023 3.78644 3.82376 3.84604 3.87187 3.91785 3.93337 3.95342 3.98198 4.00254 4.01906 4.01979 4.03789 4.04647 4.07433 4.09734 4.12164 4.13099 4.14191 4.15777 4.16550 4.17573 4.19145 4.19906 4.22009 4.22376 4.26036 4.26870 4.31902 4.34290 4.35814 4.38047 4.39417 4.40769 4.42600 4.45481 4.48141 4.55901 4.62266 4.63365 4.63614 4.64625 4.65291 4.68181 4.72667 4.75561 4.76052 4.81888 4.83264 4.84859 4.86165 4.87169 4.88947 4.89469 4.91633 4.92867 5.02825 5.04458 5.06853 5.08334 5.08562 5.10298 5.15150 5.15250 5.17040 5.18478 5.19257 5.20001 5.21264 5.22118 5.23738 5.24897 5.25307 5.26748 5.27785 5.28363 5.29229 5.30668 5.31373 5.31938 5.33441 5.34663 5.36043 5.37721 5.38581 5.39971 5.40819 5.40901 5.41273 5.41471 5.42775 5.43471 5.44714 5.45822 5.47341 5.49408 5.51192 5.51762 5.56250 5.56811 5.57619 5.58261 5.58359 5.59464 5.59577 5.60378 5.61896 5.62306 5.63820 5.64134 5.66172 5.69866 5.70323 5.71655 5.72003 5.72558 5.75201 5.76430 5.77709 5.78295 5.78740 5.83134 5.86562 5.88771 5.90790 5.93873 5.95470 6.74917 6.77214 6.91640 6.93491 6.94684 6.96263 6.98393 6.98556 6.98857 6.99424 7.00113 7.00934 7.02725 7.04103 7.05173 7.08605 7.10578 7.13003 7.18838 14.35203 14.36007 14.37071 14.37488 14.37800 14.38125 14.38750 14.39102 14.39444 14.39716 14.40045 14.40645 14.40728 14.42789 14.43041 14.43352 14.44149 14.45617 14.46017 14.47188 14.48502 14.49088 14.50449 14.51101 14.52033 14.53093 14.53643 14.63956 14.67055 14.67372 14.67640 14.68252 14.68670 14.71285 14.71976 14.87097 14.87959 15.03905 15.04283 15.04778 15.05101 15.06240 15.06398 15.06485 15.08166 49.96083 49.98218 50.00883 50.02261 50.04129 50.04231 50.05893 50.06726 50.08959 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 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.737805 0.303700 0.444141 0.589238 0.312601 0.301082 -0.763738 0.362322 -0.824776 0.615083 0.385386 0.602963 -0.671250 0.387866 -0.786554 0.450132 -0.618247 0.300881 -0.918208 0.432595 0.530139 -0.782724 0.295768 0.463517 -0.770525 0.483821 0.314986 0.297608 1.00000 -4.4417 1.5013 -1.1309 4.8230 -13.7827 -52.0252 -45.1338 1.1846 -1.5162 6.0613 23.1978 -15.0446 -8.1532 1.1846 -1.5162 6.0613 -31.6544 17.8657 15.8088 -35.9545 26.1325 -30.8434 -17.5212 7.7924 -17.3513 45.5056 -631.8648 -1235.1862 -480.2757 -25.7725 -10.2617 -6.2379 -19.3278 -36.7893 35.9474 -207.8647 -218.0725 -210.3643 17.5376 66.1070 8.4782 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-002 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF64water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7930346 RMSD=3.979e-09 Dipole=1.0070294,-1.4560959,0.6828317 Quadrupole=2.5992118,-5.9976483,3.3984365,-5.6401782,7.5914172,-11.6375264 PG=C01 [X(H19O9)] 0 -2.4033208309 -0.3355560643 -0.1817625734 0 -3.2597752554 -0.5261319117 0.2206128272 0 -2.1356755465 0.559206535 0.1396294367 0 2.1445562078 0.5592017032 -0.0060527433 0 0.1885839645 0.6496561594 3.3758272815 0 0.9005662129 -4.3385384366 -0.0737817798 0 -1.2555051848 2.0481976291 0.540751857 0 -0.7101829336 2.0723596758 -0.2670746379 0 1.6315516743 0.0195452057 -0.7055193155 0 0.9784735026 -0.582971304 -0.1857118467 0 -0.664278874 1.7079910608 1.240333437 0 1.0669178124 0.6764844926 -1.2439258605 0 0.4160977778 0.751745031 2.4434300534 0 0.2684694645 -0.1213709388 2.0243823874 0 2.7399951163 1.3864285019 1.1754304819 0 2.0167169581 1.2249392316 1.8229126079 0 0.3966903052 -4.0669978895 0.704630806 0 0.9465359237 -4.324616687 1.4561958673 0 -0.00443868 -1.3634383694 0.6865804944 0 -0.9201919883 -1.1777134518 0.3815979734 0 0.1256448289 -2.3402204462 0.685070167 0 -1.8387845623 0.0072496031 -2.8569552703 0 -2.5574407452 0.4440691129 -3.3306318632 0 -2.1886879384 -0.1682582813 -1.9558726881 0 0.0935753366 1.6647714874 -1.9492747861 0 -0.6016689538 1.1297702522 -2.4098106989 0 0.4950130651 2.2418129286 -2.6111791145 0 3.5254582645 0.9618405437 1.5439840053