Gaussian 16 GINC-DEPAZ06 LAMSABHI Optimization basicity/ CONF38 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:-1.9074,-.9256,.2348;-2.0421,-.2262,-.4421;-2.719,-1.4417,.2625;1.9951,1.2125,1.3833;-3.5315,.7935,-4.2978;1.9164,-2.6541,2.3775;-1.93,1.0366,-1.6336;-2.3379,1.8776,-1.4031;1.0893,1.6048,1.1036;.395,1.0569,1.63;-2.2093,.842,-2.5613;.9553,1.3479,.097;-2.6238,.4991,-4.1664;-2.1004,1.0962,-4.711;3.2356,.4193,1.8175;2.8123,-.4606,1.9456;1.6729,-1.7862,2.0407;1.348,-1.9311,1.1265;-.5183,.0847,2.3785;-1.1234,-.2555,1.6844;.1106,-.6448,2.5155;.5875,-1.8251,-.4748;-.3544,-1.6606,-.2561;.5918,-2.5927,-1.0557;.7638,.8819,-1.2725;-.1907,1.0251,-1.4678;.8362,-.0867,-1.165;3.4705,.7139,2.7043; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228845/Gau-30132.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228845/" 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/ CONF38 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 2 4 4 5 6 7 7 7 9 9 10 11 12 13 15 15 16 17 18 19 19 22 22 22 25 25 2 3 20 23 7 9 15 13 17 8 11 26 10 12 19 13 25 14 16 28 17 18 22 20 21 23 24 27 26 27 0.9826 0.9622 1.7791 1.7869 1.7398 1.026 1.535 0.9632 0.9622 0.9627 0.9882 1.7472 1.0293 1.0475 1.5296 1.6929 1.4592 0.9628 0.9848 0.9635 1.7506 0.981 1.7759 0.9816 0.9728 0.9808 0.9627 1.8868 0.9848 0.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 2 2 2 3 3 20 2 2 2 8 8 11 4 4 10 5 5 11 4 4 16 15 6 6 16 10 10 20 18 18 18 23 23 24 1 12 12 26 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 22 22 22 23 25 25 25 27 3 20 23 20 23 23 8 11 26 11 26 26 10 12 12 11 14 14 16 28 28 17 16 18 18 20 21 21 23 24 27 24 27 27 22 26 27 27 25 106.6195 110.7065 102.8649 123.387 121.3584 89.757 116.2821 118.8048 89.6794 106.084 113.8751 111.6636 104.629 106.3253 105.9363 107.3472 104.2198 106.1123 98.6902 107.4227 104.9626 164.4589 122.5041 106.069 106.0674 104.0214 99.1788 103.7788 102.7211 119.6441 109.1703 105.8223 93.0777 120.8796 164.7589 105.4755 101.7452 103.7542 160.6694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 9 9 7 9 17 1 7 1 9 9 7 9 17 1 7 2 4 10 11 12 18 20 26 2 4 10 11 12 18 20 26 7 15 19 13 25 22 19 25 7 15 19 13 25 22 19 25 4 18 2 24 1 4 12 10 4 18 2 24 1 4 12 10 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.61 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3989 180.1871 178.5687 177.0871 169.1608 170.7694 174.2185 174.8289 182.0857 171.9322 181.8333 183.446 187.7941 187.6979 171.3017 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 3 20 20 20 23 23 23 2 2 3 3 23 23 2 3 20 2 2 8 8 26 26 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 4 28 15 15 6 6 6 16 16 16 18 24 27 18 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 16 16 17 17 17 17 17 17 22 22 22 22 22 22 25 25 7 7 7 7 7 7 7 7 7 19 19 19 19 19 19 23 23 23 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 16 16 17 17 22 22 22 22 22 22 23 23 23 27 27 27 27 27 8 11 26 8 11 26 8 11 26 10 21 10 21 10 21 22 22 22 5 14 5 14 5 14 12 27 12 27 12 27 16 28 16 28 20 21 20 21 26 27 26 27 17 17 6 18 23 24 27 23 24 27 1 1 1 25 25 25 22 22 83.9815 -48.7558 -161.2958 -55.6973 171.5654 59.0254 -147.4844 79.7783 -32.7617 -34.8805 -135.7729 -166.0385 93.0692 67.2802 -33.6122 62.7308 -178.4045 -48.475 97.1498 -151.744 -37.1521 73.9541 -161.4492 -50.343 -66.5084 37.7981 50.8908 155.1973 173.759 -81.9345 30.1061 -77.6014 -79.644 172.6485 -125.8719 -19.9479 -15.5502 90.3738 164.3253 56.8544 54.5433 -52.9276 -0.0812 110.6739 -174.4983 63.8289 105.8392 -11.2391 -158.0706 -119.4302 123.4915 -23.34 75.6768 -158.0951 -34.7655 -67.465 37.1405 147.6461 46.2897 -63.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 610.7445961608 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= 1.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 25 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00188 0.00322 0.00398 0.00453 0.00613 0.00630 0.00758 0.00883 0.01163 0.01283 0.01388 0.01579 0.01702 0.01804 0.02120 0.02281 0.02645 0.02786 0.02941 0.03138 0.03557 0.03712 0.03868 0.03994 0.04345 0.04828 0.05220 0.05330 0.05509 0.05761 0.05845 0.05952 0.06151 0.06285 0.06597 0.06641 0.06771 0.06871 0.07121 0.07569 0.08008 0.08318 0.08536 0.08804 0.09481 0.09863 0.09943 0.10304 0.11053 0.11497 0.11928 0.12598 0.12839 0.13790 0.14174 0.15239 0.16792 0.20038 0.37055 0.40675 0.41728 0.46040 0.47457 0.48912 0.49377 0.49827 0.50143 0.50345 0.50705 0.52983 0.54749 0.54832 0.54919 0.54963 0.54995 0.55047 0.69969 -1.32720838e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1.86063 1.82350 3.38554 3.39125 3.33651 1.92291 2.99289 1.82572 1.82365 1.82435 1.86246 3.37514 1.94221 1.95958 2.92876 3.30804 2.85045 1.82572 1.86081 1.82516 3.36658 1.85943 3.37383 1.85766 1.84936 1.85816 1.82427 3.50294 1.85921 1.85293 1.86098 1.93389 1.84303 2.11915 2.14647 1.53216 2.02495 2.00352 1.51867 1.85505 2.02215 2.03280 1.82163 1.86559 1.84130 1.94213 1.82832 1.95064 1.71840 1.94316 1.84624 2.86018 2.14386 1.85629 1.88721 1.81401 1.71892 1.81848 1.81658 2.08347 1.92300 1.85312 1.61063 2.08676 2.84841 1.83595 1.76702 1.81838 2.84495 2.96133 2.95965 3.14802 3.05863 3.06402 2.93121 2.98125 3.02377 3.05497 3.17728 2.98297 3.12752 3.18906 3.29845 3.24539 3.03421 1.44549 -0.79395 -2.82122 -0.94281 3.10094 1.07366 -2.52353 1.52022 -0.50705 -0.59784 -2.35022 -2.84275 1.68806 1.22756 -0.52482 1.10030 -3.04719 -0.83687 1.59493 -2.63036 -0.67972 1.37817 -2.98785 -0.92996 -1.23161 0.58325 0.79501 2.60986 3.04555 -1.42278 0.48215 -1.42429 -1.41856 2.95819 -2.23680 -0.38594 -0.30836 1.54250 2.90531 1.02895 0.99502 -0.88134 0.21421 2.22314 3.08958 0.91959 1.78725 -0.28280 -2.82603 -2.09196 2.12117 -0.42206 1.29778 -2.77196 -0.64766 -1.12113 0.72730 2.64836 0.76912 -1.13357 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00004 -0.00001 0.00037 0.00002 0.00039 0.00002 -0.00017 -0.00003 -0.00002 -0.00004 -0.00003 0.00024 0.00003 0.00006 0.00010 -0.00017 -0.00034 -0.00002 -0.00005 -0.00003 0.00013 -0.00000 -0.00024 -0.00004 0.00005 -0.00001 -0.00001 -0.00041 -0.00003 0.00001 -0.00014 -0.00015 0.00013 -0.00016 0.00039 -0.00002 -0.00022 0.00001 0.00000 0.00017 0.00011 -0.00013 -0.00017 -0.00002 -0.00008 -0.00063 -0.00004 -0.00039 0.00024 0.00013 0.00003 -0.00013 0.00008 0.00002 0.00032 -0.00008 -0.00010 -0.00013 -0.00022 0.00007 0.00023 -0.00007 0.00023 -0.00025 -0.00009 0.00017 0.00018 0.00005 -0.00016 -0.00027 -0.00003 0.00004 -0.00009 -0.00009 -0.00033 0.00020 -0.00008 -0.00006 0.00007 0.00003 0.00009 -0.00008 -0.00029 0.00014 0.00014 -0.00045 -0.00058 -0.00039 -0.00000 -0.00013 0.00006 0.00007 -0.00005 0.00013 -0.00021 -0.00007 0.00030 0.00044 -0.00009 0.00005 -0.00017 0.00004 -0.00002 0.00089 0.00016 0.00098 0.00025 0.00079 0.00007 -0.00025 0.00000 -0.00048 -0.00023 -0.00027 -0.00001 -0.00005 -0.00022 0.00010 -0.00006 -0.00002 -0.00019 -0.00012 -0.00029 -0.00019 -0.00034 0.00003 -0.00012 0.00058 0.00082 -0.00031 -0.00074 -0.00046 -0.00036 -0.00022 -0.00017 -0.00006 0.00007 0.00050 0.00042 0.00023 -0.00012 -0.00024 -0.00024 0.00042 0.00015 -0.00001 -0.00000 0.00016 -0.00032 -0.00005 -0.00004 0.00020 0.00001 0.00000 0.00001 0.00004 -0.00020 0.00000 -0.00001 -0.00019 -0.00020 0.00009 0.00001 0.00003 0.00001 -0.00022 0.00002 -0.00031 -0.00000 -0.00007 0.00001 0.00001 -0.00027 0.00000 0.00002 0.00009 -0.00015 0.00007 -0.00002 0.00001 -0.00003 0.00006 0.00004 -0.00017 -0.00010 0.00007 0.00012 0.00009 -0.00008 -0.00003 0.00022 0.00003 -0.00007 0.00006 0.00008 -0.00001 0.00007 0.00002 0.00002 -0.00005 0.00013 0.00025 0.00008 0.00017 -0.00006 0.00001 0.00005 -0.00008 -0.00004 0.00001 0.00011 0.00002 0.00004 0.00008 0.00032 -0.00011 -0.00006 0.00018 -0.00011 0.00011 -0.00011 0.00019 -0.00026 0.00002 -0.00008 0.00006 0.00007 -0.00009 0.00018 -0.00011 -0.00021 -0.00012 -0.00018 -0.00022 -0.00014 -0.00019 -0.00022 -0.00013 -0.00019 0.00009 -0.00018 0.00008 -0.00020 0.00013 -0.00014 -0.00023 -0.00002 -0.00007 -0.00027 -0.00017 -0.00029 -0.00019 -0.00033 -0.00022 0.00012 0.00020 0.00012 0.00021 0.00016 0.00024 -0.00007 -0.00009 -0.00002 -0.00004 -0.00004 0.00013 -0.00012 0.00005 0.00010 0.00004 0.00007 0.00000 0.00011 0.00021 -0.00021 -0.00020 0.00011 -0.00007 0.00009 0.00006 -0.00013 0.00004 0.00008 0.00014 0.00007 -0.00009 0.00006 0.00006 0.00008 -0.00006 -0.00005 -0.00001 0.00053 -0.00029 0.00034 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00004 0.00003 0.00005 -0.00009 -0.00037 -0.00024 -0.00001 -0.00002 -0.00002 -0.00009 0.00001 -0.00055 -0.00004 -0.00002 -0.00000 -0.00001 -0.00068 -0.00003 0.00003 -0.00005 -0.00029 0.00020 -0.00019 0.00040 -0.00006 -0.00016 0.00005 -0.00017 0.00008 0.00018 -0.00002 -0.00008 -0.00010 -0.00011 -0.00040 -0.00001 -0.00045 0.00029 0.00021 0.00002 -0.00006 0.00010 0.00004 0.00027 0.00006 0.00014 -0.00005 -0.00005 0.00001 0.00024 -0.00003 0.00015 -0.00029 -0.00008 0.00029 0.00021 0.00009 -0.00008 0.00005 -0.00014 -0.00002 0.00009 -0.00020 -0.00022 0.00009 0.00011 -0.00032 0.00010 -0.00005 0.00015 -0.00001 -0.00038 0.00032 0.00003 -0.00066 -0.00070 -0.00057 -0.00022 -0.00026 -0.00013 -0.00014 -0.00018 -0.00005 -0.00012 -0.00025 0.00037 0.00024 0.00004 -0.00009 -0.00040 0.00002 -0.00009 0.00061 -0.00001 0.00069 0.00006 0.00047 -0.00016 -0.00013 0.00020 -0.00036 -0.00002 -0.00011 0.00023 -0.00012 -0.00031 0.00008 -0.00010 -0.00006 -0.00007 -0.00024 -0.00024 -0.00010 -0.00030 0.00009 -0.00011 0.00069 0.00104 -0.00052 -0.00094 -0.00035 -0.00043 -0.00013 -0.00011 -0.00019 0.00011 0.00059 0.00056 0.00030 -0.00022 -0.00017 -0.00018 0.00050 0.00010 1.86058 1.82349 3.38608 3.39096 3.33685 1.92289 2.99293 1.82571 1.82363 1.82432 1.86246 3.37518 1.94224 1.95963 2.92867 3.30768 2.85021 1.82571 1.86079 1.82514 3.36648 1.85945 3.37328 1.85762 1.84934 1.85816 1.82426 3.50226 1.85918 1.85297 1.86093 1.93359 1.84322 2.11896 2.14687 1.53211 2.02479 2.00357 1.51850 1.85513 2.02233 2.03279 1.82155 1.86549 1.84119 1.94172 1.82831 1.95019 1.71869 1.94337 1.84626 2.86012 2.14396 1.85633 1.88749 1.81407 1.71906 1.81843 1.81653 2.08348 1.92324 1.85310 1.61078 2.08646 2.84833 1.83624 1.76722 1.81847 2.84487 2.96138 2.95951 3.14799 3.05872 3.06382 2.93098 2.98134 3.02388 3.05465 3.17738 2.98292 3.12767 3.18905 3.29808 3.24571 3.03424 1.44483 -0.79465 -2.82179 -0.94303 3.10068 1.07353 -2.52367 1.52004 -0.50711 -0.59796 -2.35047 -2.84237 1.68830 1.22760 -0.52491 1.09990 -3.04717 -0.83695 1.59555 -2.63037 -0.67904 1.37823 -2.98739 -0.93012 -1.23174 0.58345 0.79464 2.60984 3.04544 -1.42255 0.48203 -1.42460 -1.41847 2.95809 -2.23686 -0.38601 -0.30859 1.54226 2.90522 1.02865 0.99511 -0.88145 0.21490 2.22418 3.08906 0.91866 1.78690 -0.28323 -2.82616 -2.09207 2.12098 -0.42195 1.29836 -2.77140 -0.64736 -1.12134 0.72713 2.64818 0.76962 -1.13347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.001333 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.132935e-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 2 4 4 5 6 7 7 7 9 9 10 11 12 13 15 15 16 17 18 19 19 22 22 22 25 25 2 3 20 23 7 9 15 13 17 8 11 26 10 12 19 13 25 14 16 28 17 18 22 20 21 23 24 27 26 27 0.9846 0.965 1.7916 1.7946 1.7656 1.0176 1.5838 0.9661 0.965 0.9654 0.9856 1.786 1.0278 1.037 1.5498 1.7505 1.5084 0.9661 0.9847 0.9658 1.7815 0.984 1.7854 0.983 0.9786 0.9833 0.9654 1.8537 0.9839 0.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 2 2 2 3 3 20 2 2 2 8 8 11 4 4 10 5 5 11 4 4 16 15 6 6 16 10 10 20 18 18 18 23 23 24 1 12 12 26 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 22 22 22 23 25 25 25 27 3 20 23 20 23 23 8 11 26 11 26 26 10 12 12 11 14 14 16 28 28 17 16 18 18 20 21 21 23 24 27 24 27 27 22 26 27 27 25 106.6266 110.8035 105.5976 121.4182 122.9837 87.7864 116.0214 114.7932 87.0131 106.2864 115.8608 116.4711 104.3716 106.8903 105.4985 111.2756 104.7548 111.7636 98.4569 111.335 105.7816 163.8764 122.8342 106.3578 108.1294 103.9353 98.4868 104.1912 104.0822 119.3741 110.1797 106.1761 92.2822 119.5623 163.2021 105.192 101.2426 104.1857 163.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 9 9 7 9 17 1 7 1 9 9 7 9 17 1 2 4 10 11 12 18 20 26 2 4 10 11 12 18 20 7 15 19 13 25 22 19 25 7 15 19 13 25 22 19 4 18 2 24 1 4 12 10 4 18 2 24 1 4 12 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5757 180.3681 175.2464 175.5556 167.9458 170.8133 173.249 175.0367 182.0448 170.9117 179.1936 182.7194 188.9873 185.947 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 3 20 20 20 23 23 23 2 2 3 3 23 23 2 3 20 2 2 8 8 26 26 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 4 28 15 15 6 6 6 16 16 16 18 24 27 18 23 24 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 16 16 17 17 17 17 17 17 22 22 22 22 22 22 25 7 7 7 7 7 7 7 7 7 19 19 19 19 19 19 23 23 23 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 16 16 17 17 22 22 22 22 22 22 23 23 23 27 27 27 27 8 11 26 8 11 26 8 11 26 10 21 10 21 10 21 22 22 22 5 14 5 14 5 14 12 27 12 27 12 27 16 28 16 28 20 21 20 21 26 27 26 27 17 17 6 18 23 24 27 23 24 27 1 1 1 25 25 25 22 82.8204 -45.49 -161.6442 -54.0189 177.6707 61.5165 -144.5874 87.1022 -29.052 -34.2537 -134.6575 -162.8774 96.7188 70.3338 -30.07 63.0425 -174.5913 -47.9489 91.3828 -150.7085 -38.9452 78.9634 -171.1915 -53.2828 -70.5659 33.4176 45.5505 149.534 174.4972 -81.5193 27.625 -81.6059 -81.2772 169.4918 -128.159 -22.1125 -17.6676 88.3789 166.4623 58.9548 57.0105 -50.497 12.2733 127.3765 177.0201 52.6889 102.4019 -16.2032 -161.9197 -119.8606 121.5342 -24.1823 74.357 -158.8217 -37.108 -64.2358 41.6714 151.74 44.0673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0266069694 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:-1.9074,-.9256,.2348;-2.0421,-.2262,-.4421;-2.719,-1.4417,.2625;1.9951,1.2125,1.3833;-3.5315,.7935,-4.2978;1.9164,-2.6541,2.3775;-1.93,1.0366,-1.6336;-2.3379,1.8776,-1.4031;1.0893,1.6048,1.1036;.395,1.0569,1.63;-2.2093,.842,-2.5613;.9553,1.3479,.097;-2.6238,.4991,-4.1664;-2.1004,1.0962,-4.711;3.2356,.4193,1.8175;2.8123,-.4606,1.9456;1.6729,-1.7862,2.0407;1.348,-1.9311,1.1265;-.5183,.0847,2.3785;-1.1234,-.2555,1.6844;.1106,-.6448,2.5155;.5874,-1.8251,-.4748;-.3544,-1.6606,-.2561;.5918,-2.5927,-1.0557;.7638,.8819,-1.2725;-.1907,1.0251,-1.4678;.8362,-.0867,-1.165;3.4705,.7139,2.7043; 0.000000 0.982616 0.000000 0.962201 1.559552 0.000000 4.595694 4.658444 5.524870 0.000000 5.112456 4.257263 5.143209 7.936829 0.000000 4.711691 5.432696 5.237356 3.993075 9.280270 0.000000 2.709561 1.739791 3.218665 4.953732 3.117930 6.671158 0.000000 3.275100 2.331756 3.733311 5.194395 3.313467 7.275163 0.962749 0.000000 4.017254 3.943038 4.948962 1.026021 7.154352 4.521610 4.114805 4.254861 0.000000 3.343389 3.446673 4.220240 1.626499 7.115158 4.079775 4.007186 4.164417 1.029250 0.000000 3.321738 2.379103 3.667322 5.777073 2.183049 7.323616 0.988186 1.559021 4.989443 4.939243 0.000000 3.658227 3.428185 4.616221 1.659578 6.304921 4.705281 3.378865 3.657310 1.047505 1.657912 4.163784 0.000000 4.681255 3.838657 4.836498 7.255550 0.963155 8.566142 2.680554 3.101279 6.540893 6.559227 1.692851 5.630902 0.000000 5.346552 4.469380 5.617766 7.343474 1.519938 8.969106 3.082616 3.407157 6.651468 6.814439 2.167338 5.702349 0.962792 0.000000 5.546558 5.777239 6.429530 1.535029 9.128497 3.391097 6.242965 6.600212 2.553743 2.917275 6.999973 3.003696 8.375352 8.458820 0.000000 5.041680 5.414884 5.864354 1.944977 8.988614 2.408427 6.127106 6.573074 2.818410 2.871487 6.872061 3.183742 8.235839 8.418287 0.984793 0.000000 4.101332 4.732822 4.750796 3.086764 8.597503 0.962200 5.869421 6.431995 3.566228 3.144060 6.569479 3.757061 7.887567 8.254183 2.712209 1.750556 0.000000 3.521870 4.106051 4.186453 3.219705 7.788101 1.552667 5.212499 5.872870 3.545410 3.176413 5.826142 3.459098 7.049539 7.425051 3.092714 2.231018 0.981017 0.000000 2.746973 3.220944 3.413283 2.929138 7.358985 3.664480 4.358481 4.563601 2.553558 1.529590 5.275906 2.995390 6.887784 7.333957 3.810302 3.402559 2.901014 3.018895 0.000000 1.779112 2.316684 2.444405 3.459861 6.533461 3.933659 3.650960 3.944382 2.948552 2.007680 4.517759 3.067779 6.087156 6.609278 4.412880 3.949619 3.207718 3.037496 0.981616 0.000000 3.058197 3.681903 3.703710 2.878003 7.858335 2.705036 4.919951 5.264309 2.830559 1.939257 5.776351 3.245482 7.309815 7.755043 3.374201 2.767287 1.992298 2.261617 0.972806 1.537789 0.000000 2.745359 3.077688 3.409328 3.828914 6.199799 3.254013 3.983659 4.809315 3.808860 3.573942 4.391894 3.244951 5.416876 5.805486 4.159861 3.559477 2.739985 1.775862 3.607108 3.170615 3.249944 0.000000 1.786931 2.222736 2.430732 4.057383 5.696613 3.616499 3.413921 4.215330 3.820484 3.391744 3.875267 3.300103 5.010537 5.522164 4.638298 4.039215 3.066139 2.209688 3.164511 2.516228 2.988259 0.980790 0.000000 3.269703 3.593686 3.744935 4.732541 6.243270 3.680353 4.457024 5.356082 4.746489 4.535570 4.680821 4.121717 5.438403 5.849507 4.931208 4.299304 3.377439 2.402400 4.493855 3.989107 4.096262 0.962660 1.550331 0.000000 3.560189 3.129051 4.459387 2.945936 5.254494 5.210936 2.722355 3.260272 2.504891 2.931103 3.240728 1.459212 4.471876 4.480262 3.983922 4.044071 4.350042 3.742894 3.950899 3.687652 4.135997 2.827596 2.957697 3.485585 0.000000 3.106677 2.458771 3.933417 3.597482 4.384378 5.723873 1.747199 2.311112 2.930319 3.152890 2.303031 1.966239 3.671398 3.764280 4.785393 4.782965 4.866910 4.223406 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3.87616 3.90821 3.91494 3.92102 3.92753 3.93549 3.93701 3.94534 3.95710 4.96350 4.97277 4.98624 4.99277 5.00949 5.02147 5.03060 5.06075 5.21409 5.37595 5.38309 5.39354 5.43175 5.45660 5.47119 5.47553 5.49378 5.59326 5.63354 5.65583 5.66636 5.66978 5.68582 5.69139 5.70456 5.73450 5.78161 49.85348 49.85941 49.89033 49.90646 49.91348 49.91557 49.92479 49.95169 49.99245 1-A. 5.6580 4.1063 -0.2911 6.9971 10.0651 -49.0290 -56.6482 -10.0366 11.4208 -9.6906 41.9358 -17.1583 -24.7775 -10.0366 11.4208 -9.6906 157.8741 49.1220 -27.4295 15.9295 -40.7948 30.0996 18.7735 13.8803 -3.3686 28.0708 -463.3727 -533.5237 -418.8728 -261.3360 111.2305 -17.9352 -17.9750 59.3714 -60.9749 -338.6212 -453.8960 -157.0329 -37.9347 16.2413 -29.5631 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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4.121368 4.762055 4.772614 3.124671 8.704396 0.965035 5.931635 6.452323 3.575009 3.127488 6.662598 3.753502 8.014838 8.503291 2.741155 1.781516 0.000000 3.551903 4.155161 4.224103 3.274694 7.921300 1.560240 5.305281 5.931008 3.572295 3.179996 5.951663 3.475131 7.200806 7.681563 3.137244 2.287556 0.983969 0.000000 2.763110 3.233622 3.408867 2.931617 7.377888 3.558169 4.381635 4.562119 2.570877 1.549836 5.284667 2.994366 6.903367 7.495379 3.804591 3.360230 2.818399 2.958064 0.000000 1.791553 2.330688 2.437856 3.470055 6.525991 3.847065 3.682299 3.959728 2.964654 2.025378 4.522120 3.071342 6.075068 6.726899 4.423308 3.935539 3.143361 2.986666 0.983031 0.000000 3.096640 3.712604 3.735260 2.870619 7.893533 2.585121 4.956657 5.274471 2.833575 1.951258 5.808277 3.221064 7.346622 7.924631 3.342033 2.700343 1.885689 2.174135 0.978639 1.547833 0.000000 2.750633 3.120850 3.439414 3.873320 6.351422 3.277344 4.090966 4.893292 3.825007 3.569912 4.539726 3.258305 5.580694 6.040872 4.212529 3.628495 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3.802203 2.870140 3.046907 3.607591 1.952793 4.825765 5.079098 3.941607 3.784208 3.720712 2.984442 3.753633 3.405312 3.725920 1.853675 2.132640 2.476644 0.980530 1.549914 0.000000 6.270209 6.542119 7.118742 2.134061 10.180100 3.792179 7.058973 7.290274 3.101282 3.372732 7.917641 3.749418 9.458751 9.719158 0.965834 1.555566 3.228233 3.825013 4.138194 4.898819 3.694221 5.072330 5.508548 5.844350 4.922477 5.666882 4.854732 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= 320 320 320 320 320 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= 1.73D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 2.22602456e+00 1.61553509e+00 -1.14541192e-01 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 0.002255464 -0.000308705 0.001380073 -0.000423938 0.001488376 -0.001730652 -0.002336247 -0.001552669 0.000341529 -0.002385916 0.001225670 -0.000519496 -0.003653653 0.000117907 -0.000285958 0.000907534 -0.002301995 0.001315784 0.001024145 -0.000852345 0.000745944 -0.001180253 0.002410244 0.000993297 0.000281948 0.000496391 0.000053947 0.001582957 0.001265961 -0.001149753 -0.000213926 0.000100581 -0.000046582 0.000557179 0.000611401 0.002187618 0.000321153 -0.002437424 0.000517516 0.002682251 0.001848680 -0.002578792 0.001831100 -0.000045159 -0.001133718 -0.001187537 -0.001516653 0.000230571 -0.000761791 0.002524989 0.001435819 -0.000964901 -0.000504272 -0.002407869 -0.001417570 0.000442042 0.001586022 -0.001368495 -0.000704892 -0.001224721 0.002527385 -0.002070390 0.000624174 0.001814750 0.002011908 0.000800040 -0.002337076 0.000697867 0.000439754 0.000691212 -0.002134877 -0.001702429 0.000967691 0.000422745 -0.002169530 -0.001317568 -0.000020749 -0.000416782 0.000325393 -0.002373612 0.000229460 0.001778710 0.001158979 0.002484735 0.003653653 0.001483760 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.769292200319 -688.769292883254 -0.000000682935 -688.769292874072 0.000000009182 -688.769292896640 -0.000000022568 -688.769292896773 -0.000000000133 -688.769292896786 -0.000000000013 -688.769292897 6 6.863544908742e+02 -2.827757676803e+03 8.459496790655e+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) PT21929.100S Tue Aug 1 12:44:17 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 -0.754034 0.421072 0.360482 0.481785 0.329718 0.363794 -0.814265 0.332498 -0.653236 0.431800 0.488465 0.497212 -0.645771 0.328485 -0.714096 0.410412 -0.720395 0.376233 -0.656564 0.386072 0.328832 -0.697287 0.384990 0.350252 -0.718328 0.429339 0.344372 0.328165 1.00000 -19.17446 -19.14223 -19.13684 -19.13596 -19.13543 -19.13518 -19.13397 -19.13006 -19.12931 -1.08005 -1.03654 -1.03213 -1.02801 -1.02327 -1.02106 -1.01608 -1.00947 -1.00622 -0.57035 -0.56500 -0.55337 -0.55071 -0.54512 -0.54384 -0.54294 -0.53949 -0.53341 -0.53034 -0.44539 -0.44230 -0.42493 -0.42194 -0.41429 -0.40817 -0.39880 -0.39270 -0.38055 -0.34017 -0.33724 -0.33696 -0.33538 -0.33312 -0.33219 -0.33084 -0.33005 0.00186 0.02345 0.04582 0.05419 0.06042 0.07285 0.08373 0.09828 0.10180 0.11303 0.11540 0.12032 0.13196 0.13609 0.14485 0.14590 0.15349 0.15961 0.16602 0.17367 0.17871 0.18543 0.18772 0.19392 0.19886 0.20612 0.21397 0.21786 0.22185 0.22513 0.23638 0.23949 0.25149 0.25322 0.25934 0.26572 0.27155 0.27411 0.27925 0.28076 0.28435 0.28985 0.29269 0.29676 0.30103 0.31055 0.33349 0.35644 0.37933 0.42227 0.43801 0.44238 0.45411 0.46299 0.47597 0.49290 0.49871 0.50926 0.52117 0.52977 0.53371 0.53829 0.55740 0.56833 0.57275 0.58693 0.59289 0.61371 0.62160 0.63463 0.64359 0.66823 0.67089 0.68585 0.88428 0.91515 0.92628 0.93295 0.94635 0.96290 0.96872 0.98483 0.99891 1.00269 1.01292 1.01717 1.02708 1.04567 1.04929 1.05508 1.06409 1.06811 1.07730 1.08063 1.09510 1.09889 1.10004 1.11118 1.11395 1.13992 1.14543 1.19546 1.21049 1.23561 1.25500 1.26079 1.27279 1.28057 1.28270 1.29314 1.31039 1.32890 1.33865 1.34727 1.36011 1.37724 1.39781 1.41370 1.41890 1.42955 1.43673 1.45458 1.49472 1.51647 1.52752 1.55065 1.56104 1.56915 1.57381 1.58426 1.59844 1.60361 1.61331 1.62751 1.64153 1.66041 1.69153 1.69805 1.71886 1.73937 1.74541 1.77029 1.79338 1.80565 1.82540 1.83554 1.87359 1.96813 2.00791 2.03015 2.03312 2.04637 2.05694 2.08752 2.19367 2.20274 2.22993 2.24925 2.25306 2.26725 2.28888 2.32704 2.33243 2.36369 2.38685 2.47026 2.48815 2.52684 2.53562 2.55550 2.56544 2.57685 2.59471 2.63032 2.67958 2.69158 2.71733 2.72740 2.73128 2.75494 2.77502 2.78790 2.79682 2.88315 2.89276 2.92321 3.07317 3.07856 3.08705 3.09043 3.10078 3.10635 3.12046 3.12805 3.13704 3.14504 3.15226 3.16387 3.16853 3.17264 3.18028 3.18188 3.27822 3.28224 3.29490 3.30119 3.31250 3.31867 3.32353 3.33494 3.33967 3.35317 3.46969 3.64844 3.66593 3.67540 3.70336 3.71060 3.72023 3.72653 3.73937 3.85030 3.86802 3.90207 3.91040 3.91440 3.91576 3.92565 3.93312 3.93726 3.95290 4.96194 4.96496 4.98713 4.99016 5.01026 5.02046 5.02919 5.05858 5.20000 5.37144 5.37492 5.39990 5.41757 5.44933 5.46248 5.47207 5.48739 5.59030 5.62786 5.64569 5.65613 5.66008 5.66880 5.67964 5.70068 5.72190 5.73420 49.84695 49.85175 49.88400 49.90153 49.90690 49.90818 49.92146 49.94722 49.98821 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 -0.753226 0.420075 0.359457 0.477114 0.330913 0.364410 -0.796698 0.332485 -0.620459 0.433847 0.471185 0.490191 -0.654050 0.330541 -0.719734 0.405305 -0.715203 0.375489 -0.673047 0.387719 0.336666 -0.698877 0.384569 0.352421 -0.725367 0.421525 0.350795 0.331954 1.00000 2.15890161e+00 1.65016116e+00 2.90779838e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4874 4.1943 0.0739 6.9072 14.8577 -47.5587 -57.7572 -9.4936 8.7395 -9.7789 45.0104 -17.4059 -27.6045 -9.4936 8.7395 -9.7789 181.3010 48.3075 -24.8290 5.0507 -36.2426 23.6708 27.2309 14.2032 -0.6728 27.8494 -261.5775 -525.9443 -416.5580 -240.5526 26.0438 -21.9818 -22.8491 43.2553 -60.8667 -349.6952 -456.5668 -149.3763 -18.4225 25.0956 -28.3766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7692929 4.91E-9 1.861E-5 0.8580157,-5.2907379,4.4327221,-9.891811,27.5853128,-10.7781423 C01 [X(H19O9)] -2.1881505 -1.0996113 -1.1779584 -0.000008468 -0.000021583 -0.000058170 0.000022523 0.000017146 0.000016281 -0.000004216 0.000003783 0.000011266 -0.000016663 0.000016186 -0.000025377 -0.000010766 0.000007985 0.000000426 -0.000008623 -0.000008337 0.000007750 0.000036207 -0.000012037 0.000016749 -0.000010482 0.000011762 -0.000010651 -0.000007609 -0.000023824 0.000049771 -0.000004623 0.000020173 -0.000011927 -0.000002339 0.000012239 -0.000028639 0.000017929 0.000002125 -0.000005862 0.000003934 -0.000015630 -0.000004958 0.000031472 0.000019558 -0.000004932 0.000000127 -0.000001742 -0.000010479 -0.000016564 -0.000020877 0.000023612 0.000012229 -0.000001538 -0.000000596 -0.000013024 0.000003258 -0.000015852 0.000053934 -0.000037089 -0.000013972 -0.000015322 0.000011028 0.000007926 -0.000044648 0.000030017 0.000005145 -0.000011777 0.000020993 0.000013383 -0.000004783 0.000002105 0.000025889 0.000005721 -0.000003373 -0.000013207 -0.000016524 0.000003976 0.000009988 -0.000008320 0.000001761 -0.000002059 0.000014189 -0.000031580 -0.000001027 0.000006485 -0.000006481 0.000019524 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:-1.8761,-.9131,.1185;-2.0007,-.1848,-.5323;-2.7076,-1.402,.1482;2.0034,1.246,1.4492;-3.7734,.7133,-4.2514;1.8254,-2.6537,2.4771;-1.8736,1.1519,-1.6787;-2.261,1.99,-1.3967;1.1113,1.6123,1.1244;.4087,1.0502,1.6209;-2.2411,.9649,-2.5739;1.0226,1.3478,.1257;-2.8369,.4977,-4.1523;-2.3959,.9852,-4.8603;3.2539,.4174,1.9571;2.8065,-.4486,2.0974;1.6325,-1.7885,2.0956;1.3552,-1.9514,1.1656;-.512,.0251,2.3306;-1.0964,-.3052,1.6125;.1414,-.6924,2.4573;.6483,-1.8337,-.4696;-.3085,-1.6766,-.3059;.6983,-2.5936,-1.0629;.843,.8442,-1.2848;-.1019,1.0134,-1.5006;.8884,-.1258,-1.1487;3.538,.711,2.8322; Gaussian 16 GINC-DEPAZ06 LAMSABHI Optimization basicity/ CONF38 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:-1.8761,-.9131,.1185;-2.0007,-.1848,-.5323;-2.7076,-1.402,.1482;2.0034,1.246,1.4492;-3.7734,.7133,-4.2514;1.8254,-2.6537,2.4771;-1.8736,1.1519,-1.6787;-2.261,1.99,-1.3967;1.1113,1.6123,1.1244;.4087,1.0501,1.6209;-2.2411,.9649,-2.5739;1.0226,1.3478,.1257;-2.8369,.4977,-4.1523;-2.3959,.9852,-4.8603;3.2539,.4174,1.9571;2.8065,-.4486,2.0974;1.6325,-1.7885,2.0956;1.3552,-1.9514,1.1656;-.512,.0251,2.3306;-1.0964,-.3052,1.6125;.1414,-.6924,2.4573;.6483,-1.8337,-.4696;-.3085,-1.6766,-.3059;.6983,-2.5936,-1.0629;.843,.8442,-1.2848;-.1019,1.0134,-1.5006;.8884,-.1258,-1.1487;3.538,.711,2.8322; Optimization basicity/ CONF38 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/CONF38/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 2 4 4 5 6 7 7 7 9 9 10 11 12 13 15 15 16 17 18 19 19 22 22 22 25 25 2 3 20 23 7 9 15 13 17 8 11 26 10 12 19 13 25 14 16 28 17 18 22 20 21 23 24 27 26 27 0.9846 0.965 1.7916 1.7946 1.7656 1.0176 1.5838 0.9661 0.965 0.9654 0.9856 1.786 1.0278 1.037 1.5498 1.7505 1.5084 0.9661 0.9847 0.9658 1.7815 0.984 1.7854 0.983 0.9786 0.9833 0.9654 1.8537 0.9839 0.9805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A39 2 2 2 3 3 20 2 2 2 8 8 11 4 4 10 5 5 11 4 4 16 15 6 6 16 10 10 20 18 18 18 23 23 24 1 12 12 26 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 22 22 22 23 25 25 25 27 3 20 23 20 23 23 8 11 26 11 26 26 10 12 12 11 14 14 16 28 28 17 16 18 18 20 21 21 23 24 27 24 27 27 22 26 27 27 25 106.6266 110.8035 105.5976 121.4182 122.9837 87.7864 116.0214 114.7932 87.0131 106.2864 115.8608 116.4711 104.3716 106.8903 105.4985 111.2756 104.7548 111.7636 98.4569 111.335 105.7816 163.8764 122.8342 106.3578 108.1294 103.9353 98.4868 104.1912 104.0822 119.3741 110.1797 106.1761 92.2822 119.5623 163.2021 105.192 101.2426 104.1857 163.0035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 9 9 7 9 17 1 7 1 9 9 7 9 17 1 7 2 4 10 11 12 18 20 26 2 4 10 11 12 18 20 26 7 15 19 13 25 22 19 25 7 15 19 13 25 22 19 25 4 18 2 24 1 4 12 10 4 18 2 24 1 4 12 10 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5757 180.3681 175.2464 175.5556 167.9458 170.8133 173.249 175.0367 182.0448 170.9117 179.1936 182.7194 188.9873 185.947 173.8476 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 3 20 20 20 23 23 23 2 2 3 3 23 23 2 3 20 2 2 8 8 26 26 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 4 28 15 15 6 6 6 16 16 16 18 24 27 18 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 16 16 17 17 17 17 17 17 22 22 22 22 22 22 25 25 7 7 7 7 7 7 7 7 7 19 19 19 19 19 19 23 23 23 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 16 16 17 17 22 22 22 22 22 22 23 23 23 27 27 27 27 27 8 11 26 8 11 26 8 11 26 10 21 10 21 10 21 22 22 22 5 14 5 14 5 14 12 27 12 27 12 27 16 28 16 28 20 21 20 21 26 27 26 27 17 17 6 18 23 24 27 23 24 27 1 1 1 25 25 25 22 22 82.8204 -45.49 -161.6442 -54.0189 177.6707 61.5165 -144.5874 87.1022 -29.052 -34.2537 -134.6575 -162.8774 96.7188 70.3338 -30.07 63.0425 -174.5913 -47.9489 91.3828 -150.7085 -38.9452 78.9634 -171.1915 -53.2828 -70.5659 33.4176 45.5505 149.534 174.4972 -81.5193 27.625 -81.6059 -81.2772 169.4918 -128.159 -22.1125 -17.6676 88.3789 166.4623 58.9548 57.0105 -50.497 12.2733 127.3765 177.0201 52.6889 102.4019 -16.2032 -161.9197 -119.8606 121.5342 -24.1823 74.357 -158.8217 -37.108 -64.2358 41.6714 151.74 44.0673 -64.9487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00035 0.00041 0.00059 0.00085 0.00117 0.00148 0.00172 0.00189 0.00224 0.00287 0.00410 0.00476 0.00497 0.00531 0.00543 0.00594 0.00673 0.00828 0.00841 0.00936 0.00968 0.01012 0.01101 0.01156 0.01235 0.01283 0.01310 0.01362 0.01435 0.01510 0.01565 0.01573 0.01617 0.01653 0.01712 0.01781 0.01811 0.01888 0.02234 0.02246 0.02421 0.02600 0.02852 0.03185 0.03351 0.03681 0.04059 0.04482 0.04851 0.05141 0.05418 0.05697 0.06113 0.06275 0.07876 0.07971 0.08523 0.10443 0.31292 0.32979 0.35787 0.40749 0.42210 0.43670 0.44545 0.45170 0.45345 0.45592 0.45784 0.46196 0.52316 0.52450 0.52621 0.52657 0.52670 0.52793 0.52867 Angle between quadratic step and forces= 75.12 degrees. 1 2 3 0.00129777 0.00000188 0.00000000 0.00000304 0.00000076 0.00000076 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1.86063 1.82350 3.38554 3.39125 3.33651 1.92291 2.99289 1.82572 1.82365 1.82435 1.86246 3.37514 1.94221 1.95958 2.92876 3.30804 2.85045 1.82572 1.86081 1.82516 3.36658 1.85943 3.37383 1.85766 1.84936 1.85816 1.82427 3.50294 1.85921 1.85293 1.86098 1.93389 1.84303 2.11915 2.14647 1.53216 2.02495 2.00352 1.51867 1.85505 2.02215 2.03280 1.82163 1.86559 1.84130 1.94213 1.82832 1.95064 1.71840 1.94316 1.84624 2.86018 2.14386 1.85629 1.88721 1.81401 1.71892 1.81848 1.81658 2.08347 1.92300 1.85312 1.61063 2.08676 2.84841 1.83595 1.76702 1.81838 2.84495 2.96133 2.95965 3.14802 3.05863 3.06402 2.93121 2.98125 3.02377 3.05497 3.17728 2.98297 3.12752 3.18906 3.29845 3.24539 3.03421 1.44549 -0.79395 -2.82122 -0.94281 3.10094 1.07366 -2.52353 1.52022 -0.50705 -0.59784 -2.35022 -2.84275 1.68806 1.22756 -0.52482 1.10030 -3.04719 -0.83687 1.59493 -2.63036 -0.67972 1.37817 -2.98785 -0.92996 -1.23161 0.58325 0.79501 2.60986 3.04555 -1.42278 0.48215 -1.42429 -1.41856 2.95819 -2.23680 -0.38594 -0.30836 1.54250 2.90531 1.02895 0.99502 -0.88134 0.21421 2.22314 3.08958 0.91959 1.78725 -0.28280 -2.82603 -2.09196 2.12117 -0.42206 1.29778 -2.77196 -0.64766 -1.12113 0.72730 2.64836 0.76912 -1.13357 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00094 -0.00084 0.00006 -0.00021 0.00089 0.00004 0.00000 0.00003 0.00010 -0.00072 -0.00001 0.00016 -0.00034 -0.00026 -0.00041 0.00004 0.00004 0.00001 -0.00051 0.00005 -0.00088 -0.00001 -0.00014 0.00000 0.00002 -0.00177 0.00003 0.00013 0.00014 -0.00110 0.00071 -0.00198 0.00299 -0.00073 -0.00006 0.00040 -0.00069 -0.00014 0.00096 -0.00050 0.00012 -0.00017 -0.00030 -0.00073 0.00006 -0.00199 0.00037 0.00101 0.00011 -0.00008 0.00056 0.00006 0.00010 0.00049 0.00066 0.00017 0.00040 0.00099 0.00034 0.00013 0.00071 -0.00221 -0.00080 0.00047 0.00009 0.00011 0.00054 0.00098 -0.00039 -0.00029 0.00027 -0.00066 -0.00005 0.00019 0.00068 -0.00053 0.00001 -0.00018 0.00043 0.00020 0.00019 0.00048 -0.00008 -0.00494 -0.00488 -0.00407 -0.00146 -0.00141 -0.00059 -0.00083 -0.00078 0.00004 0.00026 -0.00055 0.00314 0.00233 0.00073 -0.00008 -0.00505 -0.00197 -0.00374 0.00015 -0.00170 -0.00008 -0.00194 -0.00060 -0.00246 -0.00049 -0.00014 -0.00071 -0.00036 -0.00054 -0.00019 -0.00130 -0.00181 -0.00088 -0.00139 0.00002 0.00045 -0.00025 0.00017 0.00008 -0.00010 0.00026 0.00008 0.00503 0.00630 -0.00437 -0.00503 -0.00165 -0.00283 -0.00070 -0.00069 -0.00187 0.00026 0.00472 0.00616 0.00410 -0.00053 0.00023 0.00027 0.00060 0.00004 -0.00002 -0.00001 0.00094 -0.00084 0.00006 -0.00021 0.00089 0.00004 0.00000 0.00003 0.00010 -0.00072 -0.00001 0.00016 -0.00034 -0.00026 -0.00041 0.00004 0.00004 0.00001 -0.00051 0.00005 -0.00088 -0.00001 -0.00014 0.00000 0.00002 -0.00177 0.00003 0.00013 0.00014 -0.00110 0.00070 -0.00198 0.00299 -0.00073 -0.00006 0.00040 -0.00069 -0.00014 0.00096 -0.00050 0.00012 -0.00017 -0.00030 -0.00074 0.00005 -0.00199 0.00037 0.00101 0.00011 -0.00009 0.00056 0.00006 0.00010 0.00049 0.00066 0.00017 0.00040 0.00099 0.00034 0.00013 0.00071 -0.00221 -0.00080 0.00047 0.00009 0.00011 0.00054 0.00098 -0.00039 -0.00029 0.00027 -0.00066 -0.00005 0.00019 0.00068 -0.00053 0.00001 -0.00018 0.00043 0.00020 0.00019 0.00048 -0.00008 -0.00494 -0.00488 -0.00407 -0.00146 -0.00141 -0.00059 -0.00083 -0.00078 0.00004 0.00026 -0.00055 0.00314 0.00233 0.00073 -0.00008 -0.00505 -0.00196 -0.00374 0.00015 -0.00170 -0.00008 -0.00194 -0.00061 -0.00246 -0.00049 -0.00014 -0.00071 -0.00036 -0.00054 -0.00019 -0.00130 -0.00181 -0.00088 -0.00139 0.00002 0.00045 -0.00025 0.00017 0.00008 -0.00010 0.00026 0.00008 0.00503 0.00630 -0.00437 -0.00503 -0.00165 -0.00283 -0.00070 -0.00069 -0.00187 0.00026 0.00472 0.00616 0.00410 -0.00053 0.00023 0.00027 0.00060 0.00004 1.86061 1.82349 3.38648 3.39042 3.33657 1.92270 2.99379 1.82576 1.82366 1.82438 1.86256 3.37442 1.94219 1.95974 2.92842 3.30779 2.85004 1.82576 1.86085 1.82518 3.36607 1.85948 3.37295 1.85765 1.84922 1.85817 1.82429 3.50117 1.85924 1.85307 1.86112 1.93279 1.84373 2.11717 2.14946 1.53143 2.02490 2.00392 1.51797 1.85490 2.02312 2.03231 1.82175 1.86542 1.84100 1.94139 1.82837 1.94865 1.71876 1.94418 1.84634 2.86010 2.14443 1.85635 1.88732 1.81450 1.71958 1.81865 1.81697 2.08446 1.92334 1.85326 1.61134 2.08455 2.84761 1.83642 1.76711 1.81850 2.84549 2.96232 2.95926 3.14773 3.05889 3.06336 2.93116 2.98144 3.02445 3.05444 3.17729 2.98279 3.12795 3.18925 3.29864 3.24587 3.03413 1.44055 -0.79883 -2.82529 -0.94427 3.09953 1.07307 -2.52436 1.51944 -0.50702 -0.59758 -2.35077 -2.83961 1.69039 1.22829 -0.52490 1.09525 -3.04916 -0.84061 1.59508 -2.63206 -0.67980 1.37623 -2.98846 -0.93242 -1.23210 0.58311 0.79430 2.60951 3.04501 -1.42297 0.48085 -1.42610 -1.41943 2.95680 -2.23677 -0.38549 -0.30861 1.54267 2.90539 1.02886 0.99528 -0.88125 0.21924 2.22943 3.08521 0.91457 1.78560 -0.28563 -2.82673 -2.09265 2.11930 -0.42180 1.30249 -2.76580 -0.64355 -1.12166 0.72753 2.64863 0.76972 -1.13353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.004620 0.001298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.600777e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 606.6988483635 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) -0.0262871810 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.984605 0.000000 0.964954 1.563423 0.000000 4.634980 4.690989 5.558529 0.000000 5.033955 4.216764 4.996665 8.133326 0.000000 4.721629 5.458037 5.247673 4.036800 9.378464 0.000000 2.737602 1.765606 3.248936 4.982334 3.228001 6.740636 0.000000 3.297320 2.354771 3.753944 5.180457 3.473686 7.298543 0.965406 0.000000 4.039167 3.957106 4.962184 1.017558 7.318997 4.531967 4.120613 4.227408 0.000000 3.366300 3.459179 4.229987 1.615829 7.217099 4.056915 4.013310 4.137170 1.027772 0.000000 3.302951 2.355449 3.637294 5.854878 2.285860 7.425865 0.985571 1.561095 5.033423 4.962341 0.000000 3.676226 3.452813 4.634235 1.650412 6.524031 4.710141 3.417965 3.675876 1.036964 1.643527 4.252784 0.000000 4.599248 3.777523 4.703159 7.440689 0.966129 8.695794 2.733887 3.186160 6.683843 6.645896 1.750542 5.824006 0.000000 5.353744 4.500818 5.557076 7.696186 1.530443 9.214063 3.228469 3.608920 6.964966 7.062281 2.291716 6.056232 0.966129 0.000000 5.609602 5.845464 6.490061 1.583772 9.381637 3.426721 6.328496 6.643384 2.590714 2.934044 7.143132 3.032851 8.627153 8.872400 0.000000 5.104803 5.485740 5.925656 1.984105 9.216925 2.443246 6.222865 6.620768 2.840360 2.867552 7.021188 3.208839 8.473556 8.805128 0.984697 0.000000 4.121368 4.762055 4.772614 3.124671 8.704396 0.965035 5.931635 6.452323 3.575009 3.127488 6.662598 3.753502 8.014838 8.503291 2.741155 1.781516 0.000000 3.551903 4.155161 4.224103 3.274694 7.921300 1.560240 5.305281 5.931008 3.572295 3.179996 5.951663 3.475131 7.200806 7.681563 3.137244 2.287556 0.983969 0.000000 2.763110 3.233622 3.408867 2.931617 7.377888 3.558169 4.381635 4.562119 2.570877 1.549836 5.284667 2.994366 6.903367 7.495379 3.804591 3.360230 2.818399 2.958064 0.000000 1.791553 2.330688 2.437856 3.470055 6.525991 3.847065 3.682299 3.959728 2.964654 2.025378 4.522120 3.071342 6.075068 6.726899 4.423308 3.935539 3.143361 2.986666 0.983031 0.000000 3.096640 3.712604 3.735260 2.870619 7.893533 2.585121 4.956657 5.274471 2.833575 1.951258 5.808277 3.221064 7.346622 7.924631 3.342033 2.700343 1.885689 2.174135 0.978639 1.547833 0.000000 2.750633 3.120850 3.439414 3.873320 6.351422 3.277344 4.090966 4.893292 3.825007 3.569912 4.539726 3.258305 5.580694 6.040872 4.212529 3.628495 2.747852 1.785352 3.555653 3.116974 3.182178 0.000000 1.794575 2.267187 2.457049 4.119017 5.769258 3.640478 3.512098 4.294905 3.857288 3.414940 3.982045 3.332411 5.090708 5.673243 4.711267 4.121508 3.089789 2.238000 3.144571 2.486322 2.967517 0.983298 0.000000 3.293572 3.656292 3.806142 4.770326 6.410815 3.715587 4.585087 5.466121 4.758654 4.534702 4.856596 4.129453 5.621239 6.066532 4.971621 4.362667 3.390666 2.410436 4.454048 3.951690 4.039383 0.965361 1.558106 0.000000 3.528623 3.116331 4.439069 2.997070 5.488974 5.229953 2.762209 3.310566 2.542865 2.945161 3.344831 1.508393 4.678014 4.826463 4.062551 4.118939 4.356762 3.752628 3.946905 3.671048 4.105673 2.806055 2.939169 3.448013 0.000000 3.079112 2.445135 3.916906 3.631414 4.597500 5.743161 1.786046 2.371953 2.953145 3.163148 2.393863 2.005247 3.844154 4.068320 4.855075 4.851933 4.877603 4.245184 3.977809 3.524045 4.316665 3.119595 2.950612 3.720537 0.983853 0.000000 3.141455 2.954729 4.030137 3.142254 5.662450 4.518295 3.089064 3.802203 2.870140 3.046907 3.607591 1.952793 4.825765 5.079098 3.941607 3.784208 3.720712 2.984442 3.753633 3.405312 3.725920 1.853675 2.132640 2.476644 0.980530 1.549914 0.000000 6.270209 6.542119 7.118742 2.134061 10.180100 3.792179 7.058973 7.290274 3.101282 3.372732 7.917641 3.749418 9.458751 9.719158 0.965834 1.555566 3.228233 3.825013 4.138194 4.898819 3.694221 5.072330 5.508548 5.844350 4.922477 5.666882 4.854732 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:1.0116,1.664,.7614;1.6758,.9385,.8057;1.4663,2.4715,1.0304;-2.2226,-1.6305,.3493;5.7272,.0588,.0354;-3.3952,2.0265,-.8946;2.6273,-.5452,.7029;2.7816,-1.008,1.536;-1.3495,-1.6114,.8716;-1.3369,-.6837,1.3137;3.5099,-.4415,.2767;-.5818,-1.5966,.1746;5.0136,-.1659,-.576;5.3196,-.9623,-1.0293;-3.528,-1.3761,-.5106;-3.4567,-.3977,-.5961;-2.869,1.2839,-.5737;-2.016,1.3167,-1.0632;-1.4032,.792,1.7828;-.5304,1.1623,1.5232;-2.0198,1.132,1.1031;-.3191,1.1321,-1.5865;.2037,1.4819,-.8307;-.0107,1.6059,-2.369;.5204,-1.4401,-.8432;1.3203,-1.2015,-.3223;.2595,-.6021,-1.2802;-4.327,-1.537,.0075; 1.2278558 0.4074113 0.3837292 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= 1.73D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.769292896779 -688.769292897 1 6.863544861511e+02 -2.827757668756e+03 8.459496757408e+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. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. 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= 3.79D+01 1.15D+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 1.50D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.06D-02 1.49D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.84D-05 4.61D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.65D-08 1.83D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 6.89D-11 6.24D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 4.48D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.873 0.225 94.432 0.333 0.146 92.340 94.563 0.178 88.627 0.639 -0.475 86.592 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8711.300S Tue Aug 1 13:03:26 2023 -19.17445 -19.14223 -19.13684 -19.13596 -19.13543 -19.13518 -19.13397 -19.13006 -19.12931 -1.08005 -1.03654 -1.03213 -1.02801 -1.02327 -1.02106 -1.01608 -1.00947 -1.00622 -0.57035 -0.56500 -0.55337 -0.55071 -0.54512 -0.54384 -0.54294 -0.53949 -0.53341 -0.53034 -0.44539 -0.44230 -0.42493 -0.42194 -0.41429 -0.40817 -0.39880 -0.39270 -0.38055 -0.34017 -0.33724 -0.33696 -0.33538 -0.33312 -0.33219 -0.33084 -0.33005 0.00186 0.02345 0.04582 0.05419 0.06042 0.07285 0.08373 0.09828 0.10180 0.11303 0.11540 0.12032 0.13196 0.13609 0.14485 0.14590 0.15349 0.15961 0.16602 0.17367 0.17871 0.18543 0.18772 0.19392 0.19886 0.20612 0.21397 0.21786 0.22185 0.22513 0.23638 0.23949 0.25149 0.25322 0.25934 0.26572 0.27155 0.27411 0.27925 0.28076 0.28435 0.28985 0.29269 0.29676 0.30103 0.31055 0.33349 0.35644 0.37933 0.42227 0.43801 0.44238 0.45411 0.46299 0.47597 0.49290 0.49871 0.50926 0.52117 0.52977 0.53371 0.53829 0.55740 0.56833 0.57275 0.58693 0.59289 0.61371 0.62160 0.63463 0.64359 0.66823 0.67089 0.68585 0.88428 0.91515 0.92628 0.93295 0.94635 0.96290 0.96872 0.98483 0.99891 1.00269 1.01292 1.01717 1.02708 1.04567 1.04929 1.05508 1.06409 1.06811 1.07730 1.08063 1.09510 1.09889 1.10004 1.11118 1.11395 1.13992 1.14543 1.19546 1.21049 1.23561 1.25500 1.26079 1.27279 1.28057 1.28270 1.29314 1.31039 1.32890 1.33865 1.34727 1.36011 1.37724 1.39781 1.41370 1.41890 1.42955 1.43673 1.45458 1.49472 1.51647 1.52752 1.55065 1.56104 1.56915 1.57381 1.58426 1.59844 1.60361 1.61331 1.62751 1.64153 1.66041 1.69153 1.69805 1.71886 1.73937 1.74541 1.77029 1.79338 1.80565 1.82540 1.83554 1.87359 1.96813 2.00791 2.03015 2.03312 2.04637 2.05694 2.08752 2.19367 2.20274 2.22993 2.24925 2.25306 2.26725 2.28888 2.32704 2.33243 2.36369 2.38685 2.47026 2.48815 2.52684 2.53562 2.55550 2.56544 2.57685 2.59471 2.63032 2.67958 2.69158 2.71733 2.72740 2.73128 2.75494 2.77502 2.78790 2.79682 2.88315 2.89276 2.92321 3.07317 3.07856 3.08705 3.09043 3.10078 3.10635 3.12046 3.12805 3.13704 3.14504 3.15226 3.16387 3.16853 3.17264 3.18028 3.18188 3.27822 3.28224 3.29490 3.30119 3.31250 3.31867 3.32353 3.33494 3.33967 3.35317 3.46969 3.64844 3.66593 3.67540 3.70336 3.71060 3.72023 3.72653 3.73937 3.85030 3.86802 3.90207 3.91040 3.91440 3.91576 3.92565 3.93312 3.93726 3.95290 4.96194 4.96496 4.98713 4.99016 5.01026 5.02046 5.02919 5.05858 5.20000 5.37144 5.37492 5.39990 5.41757 5.44933 5.46248 5.47207 5.48739 5.59030 5.62786 5.64569 5.65613 5.66008 5.66880 5.67964 5.70068 5.72190 5.73420 49.84695 49.85175 49.88400 49.90153 49.90690 49.90818 49.92146 49.94722 49.98821 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 -0.753226 0.420075 0.359457 0.477114 0.330913 0.364410 -0.796698 0.332485 -0.620458 0.433847 0.471185 0.490191 -0.654050 0.330541 -0.719734 0.405305 -0.715203 0.375489 -0.673047 0.387719 0.336666 -0.698877 0.384569 0.352421 -0.725367 0.421525 0.350795 0.331954 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 0.026306 0.006972 0.780694 0.007404 0.017525 0.024696 0.051338 0.038113 0.046952 1.00000 2.15890156e+00 1.65016089e+00 2.90779363e-02 1.01873120e+02 2.24808860e-01 9.44323309e+01 3.33424567e-01 1.46310842e-01 9.23404992e+01 -12.5446 -0.0009 -0.0006 -0.0005 12.5756 13.7656 25.2582 26.8048 46.8351 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 24.1361 26.4321 46.4065 56.8862 70.3976 83.8808 93.1303 97.4068 117.8262 154.8804 170.4183 178.9010 182.8515 191.9166 194.4525 204.1333 229.5927 238.9149 262.9747 266.8394 268.3664 276.2123 285.6438 286.1878 289.3018 299.3885 320.5698 322.3496 338.6369 417.8302 434.7146 467.0177 486.7750 513.8831 533.6222 551.2929 656.5382 684.1957 696.4377 722.1523 738.3893 786.2220 792.7284 817.4679 832.3939 956.3548 988.6775 1039.0949 1411.6101 1584.0638 1595.2457 1601.3338 1610.3743 1619.5570 1622.8610 1656.6878 1664.6941 1733.7276 1779.8024 2408.4450 2603.6740 2845.1688 3355.6606 3382.9963 3394.1908 3418.9713 3439.0506 3450.4303 3478.4478 3515.1576 3557.6915 3778.5282 3820.9998 3828.5300 3829.6350 3834.3646 3835.6698 3857.4694 5.3990 5.1033 5.5230 6.1159 5.4951 5.7355 6.1453 6.3585 6.3954 1.0365 2.9249 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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 -688.7692929 1.007E-9 1.861E-5 0.2328512 0.2554252 -688.5138676 -688.5129235 -688.5873604 0.8580153,-5.2907374,4.4327221,-9.8918101,27.5853127,-10.7781415 C01 [X(H19O9)] -2.1881503 -1.0996111 -1.1779584 -0.9163892 0.0824018 -0.000843 0.06226 -1.0380702 0.0495926 0.0164454 0.0577715 -1.0876278 0.3299021 0.0048511 -0.0413739 -0.0215219 0.7901256 -0.3425964 -0.0270907 -0.3210956 0.6749141 0.3109818 -0.02678 -0.0317801 0.0192198 0.4076159 0.0227223 -0.0677822 0.0024436 0.3926094 1.1977501 -0.3694803 0.3865946 -0.3685447 0.5773116 -0.1696566 0.3699164 -0.1635833 0.5144303 0.3605663 0.0275182 -0.0144202 0.0517277 0.4077201 0.0464484 -0.0512663 0.04525 0.3709497 0.4153651 -0.0042039 -0.0155472 0.0097458 0.2932905 0.0056516 -0.0049132 -0.0560444 0.4009927 -1.0378366 -0.0978541 -0.1236156 -0.0838131 -0.8683514 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0.000009986 -0.000008307 0.000001758 -0.000002059 0.000014189 -0.000031564 -0.000001034 0.000006483 -0.000006488 0.000019507 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:-1.8761,-.9131,.1185;-2.0007,-.1848,-.5323;-2.7076,-1.402,.1482;2.0034,1.246,1.4492;-3.7734,.7133,-4.2514;1.8254,-2.6537,2.4771;-1.8736,1.1519,-1.6787;-2.261,1.99,-1.3967;1.1113,1.6123,1.1244;.4087,1.0502,1.6209;-2.2411,.9649,-2.5739;1.0226,1.3478,.1257;-2.8369,.4977,-4.1523;-2.3959,.9852,-4.8603;3.2539,.4174,1.9571;2.8065,-.4486,2.0974;1.6325,-1.7885,2.0956;1.3552,-1.9514,1.1656;-.512,.0251,2.3306;-1.0964,-.3052,1.6125;.1414,-.6924,2.4573;.6483,-1.8337,-.4696;-.3085,-1.6766,-.3059;.6983,-2.5936,-1.0629;.843,.8442,-1.2848;-.1019,1.0134,-1.5006;.8884,-.1258,-1.1487;3.538,.711,2.8322; 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:-1.8761,-.9131,.1185;-2.0007,-.1848,-.5323;-2.7076,-1.402,.1482;2.0034,1.246,1.4492;-3.7734,.7133,-4.2514;1.8254,-2.6537,2.4771;-1.8736,1.1519,-1.6787;-2.261,1.99,-1.3967;1.1113,1.6123,1.1244;.4087,1.0501,1.6209;-2.2411,.9649,-2.5739;1.0226,1.3478,.1257;-2.8369,.4977,-4.1523;-2.3959,.9852,-4.8603;3.2539,.4174,1.9571;2.8065,-.4486,2.0974;1.6325,-1.7885,2.0956;1.3552,-1.9514,1.1656;-.512,.0251,2.3306;-1.0964,-.3052,1.6125;.1414,-.6924,2.4573;.6483,-1.8337,-.4696;-.3085,-1.6766,-.3059;.6983,-2.5936,-1.0629;.843,.8442,-1.2848;-.1019,1.0134,-1.5006;.8884,-.1258,-1.1487;3.538,.711,2.8322; 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/ CONF38 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 45 606.6988483635 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) -0.0262871810 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984605 0.000000 0.964954 1.563423 0.000000 4.634980 4.690989 5.558529 0.000000 5.033955 4.216764 4.996665 8.133326 0.000000 4.721629 5.458037 5.247673 4.036800 9.378464 0.000000 2.737602 1.765606 3.248936 4.982334 3.228001 6.740636 0.000000 3.297320 2.354771 3.753944 5.180457 3.473686 7.298543 0.965406 0.000000 4.039167 3.957106 4.962184 1.017558 7.318997 4.531967 4.120613 4.227408 0.000000 3.366300 3.459179 4.229987 1.615829 7.217099 4.056915 4.013310 4.137170 1.027772 0.000000 3.302951 2.355449 3.637294 5.854878 2.285860 7.425865 0.985571 1.561095 5.033423 4.962341 0.000000 3.676226 3.452813 4.634235 1.650412 6.524031 4.710141 3.417965 3.675876 1.036964 1.643527 4.252784 0.000000 4.599248 3.777523 4.703159 7.440689 0.966129 8.695794 2.733887 3.186160 6.683843 6.645896 1.750542 5.824006 0.000000 5.353744 4.500818 5.557076 7.696186 1.530443 9.214063 3.228469 3.608920 6.964966 7.062281 2.291716 6.056232 0.966129 0.000000 5.609602 5.845464 6.490061 1.583772 9.381637 3.426721 6.328496 6.643384 2.590714 2.934044 7.143132 3.032851 8.627153 8.872400 0.000000 5.104803 5.485740 5.925656 1.984105 9.216925 2.443246 6.222865 6.620768 2.840360 2.867552 7.021188 3.208839 8.473556 8.805128 0.984697 0.000000 4.121368 4.762055 4.772614 3.124671 8.704396 0.965035 5.931635 6.452323 3.575009 3.127488 6.662598 3.753502 8.014838 8.503291 2.741155 1.781516 0.000000 3.551903 4.155161 4.224103 3.274694 7.921300 1.560240 5.305281 5.931008 3.572295 3.179996 5.951663 3.475131 7.200806 7.681563 3.137244 2.287556 0.983969 0.000000 2.763110 3.233622 3.408867 2.931617 7.377888 3.558169 4.381635 4.562119 2.570877 1.549836 5.284667 2.994366 6.903367 7.495379 3.804591 3.360230 2.818399 2.958064 0.000000 1.791553 2.330688 2.437856 3.470055 6.525991 3.847065 3.682299 3.959728 2.964654 2.025378 4.522120 3.071342 6.075068 6.726899 4.423308 3.935539 3.143361 2.986666 0.983031 0.000000 3.096640 3.712604 3.735260 2.870619 7.893533 2.585121 4.956657 5.274471 2.833575 1.951258 5.808277 3.221064 7.346622 7.924631 3.342033 2.700343 1.885689 2.174135 0.978639 1.547833 0.000000 2.750633 3.120850 3.439414 3.873320 6.351422 3.277344 4.090966 4.893292 3.825007 3.569912 4.539726 3.258305 5.580694 6.040872 4.212529 3.628495 2.747852 1.785352 3.555653 3.116974 3.182178 0.000000 1.794575 2.267187 2.457049 4.119017 5.769258 3.640478 3.512098 4.294905 3.857288 3.414940 3.982045 3.332411 5.090708 5.673243 4.711267 4.121508 3.089789 2.238000 3.144571 2.486322 2.967517 0.983298 0.000000 3.293572 3.656292 3.806142 4.770326 6.410815 3.715587 4.585087 5.466121 4.758654 4.534702 4.856596 4.129453 5.621239 6.066532 4.971621 4.362667 3.390666 2.410436 4.454048 3.951690 4.039383 0.965361 1.558106 0.000000 3.528623 3.116331 4.439069 2.997070 5.488974 5.229953 2.762209 3.310566 2.542865 2.945161 3.344831 1.508393 4.678014 4.826463 4.062551 4.118939 4.356762 3.752628 3.946905 3.671048 4.105673 2.806055 2.939169 3.448013 0.000000 3.079112 2.445135 3.916906 3.631414 4.597500 5.743161 1.786046 2.371953 2.953145 3.163148 2.393863 2.005247 3.844154 4.068320 4.855075 4.851933 4.877603 4.245184 3.977809 3.524045 4.316665 3.119595 2.950612 3.720537 0.983853 0.000000 3.141455 2.954729 4.030137 3.142254 5.662450 4.518295 3.089064 3.802203 2.870140 3.046907 3.607591 1.952793 4.825765 5.079098 3.941607 3.784208 3.720712 2.984442 3.753633 3.405312 3.725920 1.853675 2.132640 2.476644 0.980530 1.549914 0.000000 6.270209 6.542119 7.118742 2.134061 10.180100 3.792179 7.058973 7.290274 3.101282 3.372732 7.917641 3.749418 9.458751 9.719158 0.965834 1.555566 3.228233 3.825013 4.138194 4.898819 3.694221 5.072330 5.508548 5.844350 4.922477 5.666882 4.854732 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:1.0116,1.664,.7614;1.6758,.9385,.8057;1.4663,2.4715,1.0304;-2.2226,-1.6305,.3493;5.7272,.0588,.0354;-3.3952,2.0265,-.8946;2.6273,-.5452,.7029;2.7816,-1.008,1.536;-1.3495,-1.6114,.8716;-1.3369,-.6837,1.3137;3.5099,-.4415,.2767;-.5818,-1.5966,.1746;5.0136,-.1659,-.576;5.3196,-.9623,-1.0293;-3.528,-1.3761,-.5106;-3.4567,-.3977,-.5961;-2.869,1.2839,-.5737;-2.016,1.3167,-1.0632;-1.4032,.792,1.7828;-.5304,1.1623,1.5232;-2.0198,1.132,1.1031;-.3191,1.1321,-1.5865;.2037,1.4819,-.8307;-.0107,1.6059,-2.369;.5204,-1.4401,-.8432;1.3203,-1.2015,-.3223;.2595,-.6021,-1.2802;-4.327,-1.537,.0075; 1.2278558 0.4074113 0.3837292 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= 1.73D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.769292896787 -688.769292897 1 6.863544926319e+02 -2.827757670444e+03 8.459496709484e+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. PT143S Tue Aug 1 13:03:45 2023 -19.17446 -19.14223 -19.13684 -19.13596 -19.13544 -19.13518 -19.13397 -19.13006 -19.12931 -1.08005 -1.03654 -1.03213 -1.02801 -1.02327 -1.02106 -1.01608 -1.00947 -1.00622 -0.57035 -0.56500 -0.55337 -0.55071 -0.54512 -0.54384 -0.54294 -0.53949 -0.53341 -0.53034 -0.44539 -0.44230 -0.42493 -0.42194 -0.41429 -0.40817 -0.39880 -0.39270 -0.38055 -0.34017 -0.33724 -0.33696 -0.33538 -0.33312 -0.33219 -0.33084 -0.33005 0.00186 0.02345 0.04582 0.05419 0.06042 0.07285 0.08373 0.09828 0.10180 0.11303 0.11540 0.12032 0.13196 0.13609 0.14485 0.14590 0.15349 0.15961 0.16602 0.17367 0.17871 0.18543 0.18772 0.19392 0.19886 0.20612 0.21397 0.21786 0.22185 0.22513 0.23638 0.23949 0.25149 0.25322 0.25934 0.26572 0.27155 0.27411 0.27925 0.28076 0.28435 0.28985 0.29269 0.29676 0.30103 0.31055 0.33349 0.35644 0.37933 0.42227 0.43801 0.44238 0.45411 0.46299 0.47597 0.49290 0.49871 0.50926 0.52117 0.52977 0.53371 0.53829 0.55740 0.56833 0.57275 0.58693 0.59289 0.61371 0.62160 0.63463 0.64359 0.66823 0.67089 0.68585 0.88428 0.91515 0.92628 0.93295 0.94635 0.96290 0.96872 0.98483 0.99891 1.00269 1.01292 1.01717 1.02708 1.04567 1.04929 1.05508 1.06409 1.06811 1.07730 1.08063 1.09510 1.09889 1.10004 1.11118 1.11395 1.13992 1.14543 1.19546 1.21049 1.23561 1.25500 1.26079 1.27279 1.28057 1.28270 1.29314 1.31039 1.32890 1.33865 1.34727 1.36011 1.37724 1.39781 1.41369 1.41890 1.42955 1.43673 1.45458 1.49472 1.51647 1.52752 1.55065 1.56104 1.56915 1.57381 1.58426 1.59844 1.60361 1.61331 1.62751 1.64153 1.66041 1.69153 1.69805 1.71886 1.73937 1.74541 1.77029 1.79338 1.80565 1.82540 1.83554 1.87359 1.96813 2.00791 2.03015 2.03312 2.04637 2.05694 2.08752 2.19367 2.20274 2.22993 2.24925 2.25306 2.26725 2.28888 2.32704 2.33243 2.36369 2.38685 2.47026 2.48815 2.52684 2.53562 2.55550 2.56544 2.57685 2.59471 2.63032 2.67958 2.69158 2.71733 2.72740 2.73128 2.75494 2.77502 2.78790 2.79682 2.88315 2.89276 2.92321 3.07317 3.07856 3.08705 3.09043 3.10078 3.10635 3.12046 3.12805 3.13704 3.14504 3.15226 3.16387 3.16853 3.17264 3.18028 3.18188 3.27822 3.28224 3.29490 3.30119 3.31250 3.31867 3.32353 3.33494 3.33967 3.35317 3.46969 3.64844 3.66593 3.67540 3.70336 3.71060 3.72023 3.72653 3.73937 3.85030 3.86802 3.90207 3.91040 3.91440 3.91576 3.92565 3.93312 3.93726 3.95290 4.96194 4.96496 4.98713 4.99016 5.01026 5.02046 5.02919 5.05858 5.20000 5.37144 5.37492 5.39990 5.41757 5.44933 5.46248 5.47207 5.48739 5.59030 5.62786 5.64569 5.65613 5.66008 5.66880 5.67964 5.70068 5.72190 5.73420 49.84695 49.85175 49.88400 49.90153 49.90690 49.90818 49.92146 49.94722 49.98821 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 -0.753226 0.420075 0.359457 0.477114 0.330913 0.364410 -0.796698 0.332485 -0.620459 0.433847 0.471185 0.490192 -0.654050 0.330541 -0.719734 0.405305 -0.715203 0.375489 -0.673047 0.387719 0.336666 -0.698877 0.384569 0.352421 -0.725367 0.421525 0.350795 0.331954 1.00000 5.4874 4.1943 0.0739 6.9072 14.8577 -47.5587 -57.7572 -9.4936 8.7395 -9.7789 45.0104 -17.4059 -27.6045 -9.4936 8.7395 -9.7789 181.3010 48.3075 -24.8290 5.0507 -36.2426 23.6708 27.2309 14.2032 -0.6728 27.8494 -261.5775 -525.9443 -416.5580 -240.5526 26.0437 -21.9818 -22.8491 43.2553 -60.8667 -349.6951 -456.5667 -149.3763 -18.4225 25.0956 -28.3767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF38water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7692929 RMSD=1.407e-09 Dipole=-2.1881505,-1.0996114,-1.1779584 Quadrupole=0.8580156,-5.2907385,4.432723,-9.8918111,27.5853135,-10.7781421 PG=C01 [X(H19O9)] 0 -1.8761446678 -0.9131401632 0.1185005251 0 -2.0006603875 -0.1848095411 -0.5322508145 0 -2.7075601278 -1.4020197401 0.1481776435 0 2.0033512993 1.2459880175 1.4491840484 0 -3.7734018374 0.7133027688 -4.251374114 0 1.8253584961 -2.6536761221 2.477141458 0 -1.8736185581 1.1518984136 -1.6787393778 0 -2.2609602288 1.990017027 -1.3967261504 0 1.1113203682 1.612347984 1.1243980267 0 0.4086509279 1.0501501423 1.6208898294 0 -2.2410749873 0.9649247049 -2.5739300896 0 1.0226158599 1.3477836854 0.1256833954 0 -2.836856708 0.4977373897 -4.1522765055 0 -2.3959029561 0.9852212615 -4.8603194731 0 3.2538532121 0.417379154 1.9571067746 0 2.8065067922 -0.4485511536 2.0973742354 0 1.6325055443 -1.7885200627 2.0955591925 0 1.3552047856 -1.9513738858 1.1656250413 0 -0.5119831647 0.025117207 2.3306297306 0 -1.0964159526 -0.3051573388 1.6125025727 0 0.1413889355 -0.6923741119 2.4573032817 0 0.6482660174 -1.8337383505 -0.4695754778 0 -0.3084882493 -1.6765992773 -0.30586 0 0.6983418034 -2.5936020089 -1.0628888344 0 0.8429837514 0.8442222501 -1.284780416 0 -0.1018870949 1.0133999652 -1.5005689475 0 0.8884426543 -0.1257561295 -1.1487105873 0 3.5380237268 0.7110394096 2.8322333463 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:-1.8761,-.9131,.1185;-2.0007,-.1848,-.5323;-2.7076,-1.402,.1482;2.0034,1.246,1.4492;-3.7734,.7133,-4.2514;1.8254,-2.6537,2.4771;-1.8736,1.1519,-1.6787;-2.261,1.99,-1.3967;1.1113,1.6123,1.1244;.4087,1.0501,1.6209;-2.2411,.9649,-2.5739;1.0226,1.3478,.1257;-2.8369,.4977,-4.1523;-2.3959,.9852,-4.8603;3.2539,.4174,1.9571;2.8065,-.4486,2.0974;1.6325,-1.7885,2.0956;1.3552,-1.9514,1.1656;-.512,.0251,2.3306;-1.0964,-.3052,1.6125;.1414,-.6924,2.4573;.6483,-1.8337,-.4696;-.3085,-1.6766,-.3059;.6983,-2.5936,-1.0629;.843,.8442,-1.2848;-.1019,1.0134,-1.5006;.8884,-.1258,-1.1487;3.538,.711,2.8322; 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/ CONF38 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 45 606.6988483635 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) -0.0262871810 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984605 0.000000 0.964954 1.563423 0.000000 4.634980 4.690989 5.558529 0.000000 5.033955 4.216764 4.996665 8.133326 0.000000 4.721629 5.458037 5.247673 4.036800 9.378464 0.000000 2.737602 1.765606 3.248936 4.982334 3.228001 6.740636 0.000000 3.297320 2.354771 3.753944 5.180457 3.473686 7.298543 0.965406 0.000000 4.039167 3.957106 4.962184 1.017558 7.318997 4.531967 4.120613 4.227408 0.000000 3.366300 3.459179 4.229987 1.615829 7.217099 4.056915 4.013310 4.137170 1.027772 0.000000 3.302951 2.355449 3.637294 5.854878 2.285860 7.425865 0.985571 1.561095 5.033423 4.962341 0.000000 3.676226 3.452813 4.634235 1.650412 6.524031 4.710141 3.417965 3.675876 1.036964 1.643527 4.252784 0.000000 4.599248 3.777523 4.703159 7.440689 0.966129 8.695794 2.733887 3.186160 6.683843 6.645896 1.750542 5.824006 0.000000 5.353744 4.500818 5.557076 7.696186 1.530443 9.214063 3.228469 3.608920 6.964966 7.062281 2.291716 6.056232 0.966129 0.000000 5.609602 5.845464 6.490061 1.583772 9.381637 3.426721 6.328496 6.643384 2.590714 2.934044 7.143132 3.032851 8.627153 8.872400 0.000000 5.104803 5.485740 5.925656 1.984105 9.216925 2.443246 6.222865 6.620768 2.840360 2.867552 7.021188 3.208839 8.473556 8.805128 0.984697 0.000000 4.121368 4.762055 4.772614 3.124671 8.704396 0.965035 5.931635 6.452323 3.575009 3.127488 6.662598 3.753502 8.014838 8.503291 2.741155 1.781516 0.000000 3.551903 4.155161 4.224103 3.274694 7.921300 1.560240 5.305281 5.931008 3.572295 3.179996 5.951663 3.475131 7.200806 7.681563 3.137244 2.287556 0.983969 0.000000 2.763110 3.233622 3.408867 2.931617 7.377888 3.558169 4.381635 4.562119 2.570877 1.549836 5.284667 2.994366 6.903367 7.495379 3.804591 3.360230 2.818399 2.958064 0.000000 1.791553 2.330688 2.437856 3.470055 6.525991 3.847065 3.682299 3.959728 2.964654 2.025378 4.522120 3.071342 6.075068 6.726899 4.423308 3.935539 3.143361 2.986666 0.983031 0.000000 3.096640 3.712604 3.735260 2.870619 7.893533 2.585121 4.956657 5.274471 2.833575 1.951258 5.808277 3.221064 7.346622 7.924631 3.342033 2.700343 1.885689 2.174135 0.978639 1.547833 0.000000 2.750633 3.120850 3.439414 3.873320 6.351422 3.277344 4.090966 4.893292 3.825007 3.569912 4.539726 3.258305 5.580694 6.040872 4.212529 3.628495 2.747852 1.785352 3.555653 3.116974 3.182178 0.000000 1.794575 2.267187 2.457049 4.119017 5.769258 3.640478 3.512098 4.294905 3.857288 3.414940 3.982045 3.332411 5.090708 5.673243 4.711267 4.121508 3.089789 2.238000 3.144571 2.486322 2.967517 0.983298 0.000000 3.293572 3.656292 3.806142 4.770326 6.410815 3.715587 4.585087 5.466121 4.758654 4.534702 4.856596 4.129453 5.621239 6.066532 4.971621 4.362667 3.390666 2.410436 4.454048 3.951690 4.039383 0.965361 1.558106 0.000000 3.528623 3.116331 4.439069 2.997070 5.488974 5.229953 2.762209 3.310566 2.542865 2.945161 3.344831 1.508393 4.678014 4.826463 4.062551 4.118939 4.356762 3.752628 3.946905 3.671048 4.105673 2.806055 2.939169 3.448013 0.000000 3.079112 2.445135 3.916906 3.631414 4.597500 5.743161 1.786046 2.371953 2.953145 3.163148 2.393863 2.005247 3.844154 4.068320 4.855075 4.851933 4.877603 4.245184 3.977809 3.524045 4.316665 3.119595 2.950612 3.720537 0.983853 0.000000 3.141455 2.954729 4.030137 3.142254 5.662450 4.518295 3.089064 3.802203 2.870140 3.046907 3.607591 1.952793 4.825765 5.079098 3.941607 3.784208 3.720712 2.984442 3.753633 3.405312 3.725920 1.853675 2.132640 2.476644 0.980530 1.549914 0.000000 6.270209 6.542119 7.118742 2.134061 10.180100 3.792179 7.058973 7.290274 3.101282 3.372732 7.917641 3.749418 9.458751 9.719158 0.965834 1.555566 3.228233 3.825013 4.138194 4.898819 3.694221 5.072330 5.508548 5.844350 4.922477 5.666882 4.854732 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:1.0116,1.664,.7614;1.6758,.9385,.8057;1.4663,2.4715,1.0304;-2.2226,-1.6305,.3493;5.7272,.0588,.0354;-3.3952,2.0265,-.8946;2.6273,-.5452,.7029;2.7816,-1.008,1.536;-1.3495,-1.6114,.8716;-1.3369,-.6837,1.3137;3.5099,-.4415,.2767;-.5818,-1.5966,.1746;5.0136,-.1659,-.576;5.3196,-.9623,-1.0293;-3.528,-1.3761,-.5106;-3.4567,-.3977,-.5961;-2.869,1.2839,-.5737;-2.016,1.3167,-1.0632;-1.4032,.792,1.7828;-.5304,1.1623,1.5232;-2.0198,1.132,1.1031;-.3191,1.1321,-1.5865;.2037,1.4819,-.8307;-.0107,1.6059,-2.369;.5204,-1.4401,-.8432;1.3203,-1.2015,-.3223;.2595,-.6021,-1.2802;-4.327,-1.537,.0075; 1.2278558 0.4074113 0.3837292 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= 1.73D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.769292896788 -688.769292897 1 6.863544926319e+02 -2.827757670444e+03 8.459496709484e+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. PT2213.700S Tue Aug 1 13:08:59 2023 -19.17446 -19.14223 -19.13684 -19.13596 -19.13544 -19.13518 -19.13397 -19.13006 -19.12931 -1.08005 -1.03654 -1.03213 -1.02801 -1.02327 -1.02106 -1.01608 -1.00947 -1.00622 -0.57035 -0.56500 -0.55337 -0.55071 -0.54512 -0.54384 -0.54294 -0.53949 -0.53341 -0.53034 -0.44539 -0.44230 -0.42493 -0.42194 -0.41429 -0.40817 -0.39880 -0.39270 -0.38055 -0.34017 -0.33724 -0.33696 -0.33538 -0.33312 -0.33219 -0.33084 -0.33005 0.00186 0.02345 0.04582 0.05419 0.06042 0.07285 0.08373 0.09828 0.10180 0.11303 0.11540 0.12032 0.13196 0.13609 0.14485 0.14590 0.15349 0.15961 0.16602 0.17367 0.17871 0.18543 0.18772 0.19392 0.19886 0.20612 0.21397 0.21786 0.22185 0.22513 0.23638 0.23949 0.25149 0.25322 0.25934 0.26572 0.27155 0.27411 0.27925 0.28076 0.28435 0.28985 0.29269 0.29676 0.30103 0.31055 0.33349 0.35644 0.37933 0.42227 0.43801 0.44238 0.45411 0.46299 0.47597 0.49290 0.49871 0.50926 0.52117 0.52977 0.53371 0.53829 0.55740 0.56833 0.57275 0.58693 0.59289 0.61371 0.62160 0.63463 0.64359 0.66823 0.67089 0.68585 0.88428 0.91515 0.92628 0.93295 0.94635 0.96290 0.96872 0.98483 0.99891 1.00269 1.01292 1.01717 1.02708 1.04567 1.04929 1.05508 1.06409 1.06811 1.07730 1.08063 1.09510 1.09889 1.10004 1.11118 1.11395 1.13992 1.14543 1.19546 1.21049 1.23561 1.25500 1.26079 1.27279 1.28057 1.28270 1.29314 1.31039 1.32890 1.33865 1.34727 1.36011 1.37724 1.39781 1.41369 1.41890 1.42955 1.43673 1.45458 1.49472 1.51647 1.52752 1.55065 1.56104 1.56915 1.57381 1.58426 1.59844 1.60361 1.61331 1.62751 1.64153 1.66041 1.69153 1.69805 1.71886 1.73937 1.74541 1.77029 1.79338 1.80565 1.82540 1.83554 1.87359 1.96813 2.00791 2.03015 2.03312 2.04637 2.05694 2.08752 2.19367 2.20274 2.22993 2.24925 2.25306 2.26725 2.28888 2.32704 2.33243 2.36369 2.38685 2.47026 2.48815 2.52684 2.53562 2.55550 2.56544 2.57685 2.59471 2.63032 2.67958 2.69158 2.71733 2.72740 2.73128 2.75494 2.77502 2.78790 2.79682 2.88315 2.89276 2.92321 3.07317 3.07856 3.08705 3.09043 3.10078 3.10635 3.12046 3.12805 3.13704 3.14504 3.15226 3.16387 3.16853 3.17264 3.18028 3.18188 3.27822 3.28224 3.29490 3.30119 3.31250 3.31867 3.32353 3.33494 3.33967 3.35317 3.46969 3.64844 3.66593 3.67540 3.70336 3.71060 3.72023 3.72653 3.73937 3.85030 3.86802 3.90207 3.91040 3.91440 3.91576 3.92565 3.93312 3.93726 3.95290 4.96194 4.96496 4.98713 4.99016 5.01026 5.02046 5.02919 5.05858 5.20000 5.37144 5.37492 5.39990 5.41757 5.44933 5.46248 5.47207 5.48739 5.59030 5.62786 5.64569 5.65613 5.66008 5.66880 5.67964 5.70068 5.72190 5.73420 49.84695 49.85175 49.88400 49.90153 49.90690 49.90818 49.92146 49.94722 49.98821 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 -0.753226 0.420075 0.359457 0.477114 0.330913 0.364410 -0.796698 0.332485 -0.620459 0.433847 0.471185 0.490192 -0.654050 0.330541 -0.719734 0.405305 -0.715203 0.375489 -0.673047 0.387719 0.336666 -0.698877 0.384569 0.352421 -0.725367 0.421525 0.350795 0.331954 1.00000 5.4874 4.1943 0.0739 6.9072 14.8577 -47.5587 -57.7572 -9.4936 8.7395 -9.7789 45.0104 -17.4059 -27.6045 -9.4936 8.7395 -9.7789 181.3010 48.3075 -24.8290 5.0507 -36.2426 23.6708 27.2309 14.2032 -0.6728 27.8494 -261.5775 -525.9443 -416.5580 -240.5526 26.0437 -21.9818 -22.8491 43.2553 -60.8667 -349.6951 -456.5667 -149.3763 -18.4225 25.0956 -28.3767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF38 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7692929 RMSD=1.406e-09 Dipole=-2.1881505,-1.0996114,-1.1779584 Quadrupole=0.8580156,-5.2907385,4.432723,-9.8918111,27.5853135,-10.7781421 PG=C01 [X(H19O9)] 0 -1.8761446678 -0.9131401632 0.1185005251 0 -2.0006603875 -0.1848095411 -0.5322508145 0 -2.7075601278 -1.4020197401 0.1481776435 0 2.0033512993 1.2459880175 1.4491840484 0 -3.7734018374 0.7133027688 -4.251374114 0 1.8253584961 -2.6536761221 2.477141458 0 -1.8736185581 1.1518984136 -1.6787393778 0 -2.2609602288 1.990017027 -1.3967261504 0 1.1113203682 1.612347984 1.1243980267 0 0.4086509279 1.0501501423 1.6208898294 0 -2.2410749873 0.9649247049 -2.5739300896 0 1.0226158599 1.3477836854 0.1256833954 0 -2.836856708 0.4977373897 -4.1522765055 0 -2.3959029561 0.9852212615 -4.8603194731 0 3.2538532121 0.417379154 1.9571067746 0 2.8065067922 -0.4485511536 2.0973742354 0 1.6325055443 -1.7885200627 2.0955591925 0 1.3552047856 -1.9513738858 1.1656250413 0 -0.5119831647 0.025117207 2.3306297306 0 -1.0964159526 -0.3051573388 1.6125025727 0 0.1413889355 -0.6923741119 2.4573032817 0 0.6482660174 -1.8337383505 -0.4695754778 0 -0.3084882493 -1.6765992773 -0.30586 0 0.6983418034 -2.5936020089 -1.0628888344 0 0.8429837514 0.8442222501 -1.284780416 0 -0.1018870949 1.0133999652 -1.5005689475 0 0.8884426543 -0.1257561295 -1.1487105873 0 3.5380237268 0.7110394096 2.8322333463 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:-1.8761,-.9131,.1185;-2.0007,-.1848,-.5323;-2.7076,-1.402,.1482;2.0034,1.246,1.4492;-3.7734,.7133,-4.2514;1.8254,-2.6537,2.4771;-1.8736,1.1519,-1.6787;-2.261,1.99,-1.3967;1.1113,1.6123,1.1244;.4087,1.0501,1.6209;-2.2411,.9649,-2.5739;1.0226,1.3478,.1257;-2.8369,.4977,-4.1523;-2.3959,.9852,-4.8603;3.2539,.4174,1.9571;2.8065,-.4486,2.0974;1.6325,-1.7885,2.0956;1.3552,-1.9514,1.1656;-.512,.0251,2.3306;-1.0964,-.3052,1.6125;.1414,-.6924,2.4573;.6483,-1.8337,-.4696;-.3085,-1.6766,-.3059;.6983,-2.5936,-1.0629;.843,.8442,-1.2848;-.1019,1.0134,-1.5006;.8884,-.1258,-1.1487;3.538,.711,2.8322; 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/ CONF38 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 45 606.6988483635 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) -0.0262871810 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984605 0.000000 0.964954 1.563423 0.000000 4.634980 4.690989 5.558529 0.000000 5.033955 4.216764 4.996665 8.133326 0.000000 4.721629 5.458037 5.247673 4.036800 9.378464 0.000000 2.737602 1.765606 3.248936 4.982334 3.228001 6.740636 0.000000 3.297320 2.354771 3.753944 5.180457 3.473686 7.298543 0.965406 0.000000 4.039167 3.957106 4.962184 1.017558 7.318997 4.531967 4.120613 4.227408 0.000000 3.366300 3.459179 4.229987 1.615829 7.217099 4.056915 4.013310 4.137170 1.027772 0.000000 3.302951 2.355449 3.637294 5.854878 2.285860 7.425865 0.985571 1.561095 5.033423 4.962341 0.000000 3.676226 3.452813 4.634235 1.650412 6.524031 4.710141 3.417965 3.675876 1.036964 1.643527 4.252784 0.000000 4.599248 3.777523 4.703159 7.440689 0.966129 8.695794 2.733887 3.186160 6.683843 6.645896 1.750542 5.824006 0.000000 5.353744 4.500818 5.557076 7.696186 1.530443 9.214063 3.228469 3.608920 6.964966 7.062281 2.291716 6.056232 0.966129 0.000000 5.609602 5.845464 6.490061 1.583772 9.381637 3.426721 6.328496 6.643384 2.590714 2.934044 7.143132 3.032851 8.627153 8.872400 0.000000 5.104803 5.485740 5.925656 1.984105 9.216925 2.443246 6.222865 6.620768 2.840360 2.867552 7.021188 3.208839 8.473556 8.805128 0.984697 0.000000 4.121368 4.762055 4.772614 3.124671 8.704396 0.965035 5.931635 6.452323 3.575009 3.127488 6.662598 3.753502 8.014838 8.503291 2.741155 1.781516 0.000000 3.551903 4.155161 4.224103 3.274694 7.921300 1.560240 5.305281 5.931008 3.572295 3.179996 5.951663 3.475131 7.200806 7.681563 3.137244 2.287556 0.983969 0.000000 2.763110 3.233622 3.408867 2.931617 7.377888 3.558169 4.381635 4.562119 2.570877 1.549836 5.284667 2.994366 6.903367 7.495379 3.804591 3.360230 2.818399 2.958064 0.000000 1.791553 2.330688 2.437856 3.470055 6.525991 3.847065 3.682299 3.959728 2.964654 2.025378 4.522120 3.071342 6.075068 6.726899 4.423308 3.935539 3.143361 2.986666 0.983031 0.000000 3.096640 3.712604 3.735260 2.870619 7.893533 2.585121 4.956657 5.274471 2.833575 1.951258 5.808277 3.221064 7.346622 7.924631 3.342033 2.700343 1.885689 2.174135 0.978639 1.547833 0.000000 2.750633 3.120850 3.439414 3.873320 6.351422 3.277344 4.090966 4.893292 3.825007 3.569912 4.539726 3.258305 5.580694 6.040872 4.212529 3.628495 2.747852 1.785352 3.555653 3.116974 3.182178 0.000000 1.794575 2.267187 2.457049 4.119017 5.769258 3.640478 3.512098 4.294905 3.857288 3.414940 3.982045 3.332411 5.090708 5.673243 4.711267 4.121508 3.089789 2.238000 3.144571 2.486322 2.967517 0.983298 0.000000 3.293572 3.656292 3.806142 4.770326 6.410815 3.715587 4.585087 5.466121 4.758654 4.534702 4.856596 4.129453 5.621239 6.066532 4.971621 4.362667 3.390666 2.410436 4.454048 3.951690 4.039383 0.965361 1.558106 0.000000 3.528623 3.116331 4.439069 2.997070 5.488974 5.229953 2.762209 3.310566 2.542865 2.945161 3.344831 1.508393 4.678014 4.826463 4.062551 4.118939 4.356762 3.752628 3.946905 3.671048 4.105673 2.806055 2.939169 3.448013 0.000000 3.079112 2.445135 3.916906 3.631414 4.597500 5.743161 1.786046 2.371953 2.953145 3.163148 2.393863 2.005247 3.844154 4.068320 4.855075 4.851933 4.877603 4.245184 3.977809 3.524045 4.316665 3.119595 2.950612 3.720537 0.983853 0.000000 3.141455 2.954729 4.030137 3.142254 5.662450 4.518295 3.089064 3.802203 2.870140 3.046907 3.607591 1.952793 4.825765 5.079098 3.941607 3.784208 3.720712 2.984442 3.753633 3.405312 3.725920 1.853675 2.132640 2.476644 0.980530 1.549914 0.000000 6.270209 6.542119 7.118742 2.134061 10.180100 3.792179 7.058973 7.290274 3.101282 3.372732 7.917641 3.749418 9.458751 9.719158 0.965834 1.555566 3.228233 3.825013 4.138194 4.898819 3.694221 5.072330 5.508548 5.844350 4.922477 5.666882 4.854732 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:1.0116,1.664,.7614;1.6758,.9385,.8057;1.4663,2.4715,1.0304;-2.2226,-1.6305,.3493;5.7272,.0588,.0354;-3.3952,2.0265,-.8946;2.6273,-.5452,.7029;2.7816,-1.008,1.536;-1.3495,-1.6114,.8716;-1.3369,-.6837,1.3137;3.5099,-.4415,.2767;-.5818,-1.5966,.1746;5.0136,-.1659,-.576;5.3196,-.9623,-1.0293;-3.528,-1.3761,-.5106;-3.4567,-.3977,-.5961;-2.869,1.2839,-.5737;-2.016,1.3167,-1.0632;-1.4032,.792,1.7828;-.5304,1.1623,1.5232;-2.0198,1.132,1.1031;-.3191,1.1321,-1.5865;.2037,1.4819,-.8307;-.0107,1.6059,-2.369;.5204,-1.4401,-.8432;1.3203,-1.2015,-.3223;.2595,-.6021,-1.2802;-4.327,-1.537,.0075; 1.2278558 0.4074113 0.3837292 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= 9.26D-05 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= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.776649310077 -688.793396735425 -0.016747425348 -688.793460030594 -0.000063295169 -688.793472167906 -0.000012137312 -688.793478211295 -0.000006043388 -688.793478262280 -0.000000050986 -688.793478289855 -0.000000027575 -688.793478289925 -0.000000000069 -688.793478290043 -0.000000000118 -688.793478290 9 6.862971402246e+02 -2.827870008944e+03 8.460951764627e+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. PT2415.100S Tue Aug 1 13:14:02 2023 -19.17397 -19.14194 -19.13671 -19.13572 -19.13521 -19.13499 -19.13377 -19.13003 -19.12927 -1.07903 -1.03577 -1.03125 -1.02707 -1.02239 -1.02018 -1.01524 -1.00852 -1.00536 -0.56928 -0.56402 -0.55246 -0.54979 -0.54429 -0.54293 -0.54186 -0.53851 -0.53251 -0.52942 -0.44542 -0.44231 -0.42510 -0.42202 -0.41455 -0.40834 -0.39895 -0.39280 -0.38064 -0.34053 -0.33750 -0.33728 -0.33571 -0.33339 -0.33242 -0.33109 -0.33029 0.00057 0.02222 0.04422 0.05252 0.05876 0.07101 0.08224 0.09672 0.10070 0.11194 0.11411 0.11890 0.13099 0.13492 0.14354 0.14456 0.15209 0.15839 0.16392 0.17162 0.17627 0.18262 0.18407 0.19166 0.19616 0.20373 0.21094 0.21597 0.21783 0.22202 0.23099 0.23462 0.24677 0.25082 0.25606 0.26162 0.26831 0.27123 0.27396 0.27695 0.28091 0.28618 0.28922 0.29154 0.29857 0.30270 0.32397 0.35122 0.36495 0.39930 0.41730 0.42037 0.44214 0.44702 0.45772 0.47156 0.47486 0.48717 0.49513 0.49847 0.50445 0.51163 0.51639 0.52925 0.53543 0.54310 0.54647 0.55479 0.56005 0.56211 0.57736 0.59585 0.59919 0.61572 0.62102 0.63933 0.64785 0.65181 0.66294 0.68033 0.69285 0.70264 0.70822 0.72000 0.72639 0.73484 0.74118 0.75370 0.75985 0.76858 0.78000 0.79626 0.81700 0.82675 0.82920 0.83992 0.84688 0.85268 0.86256 0.86501 0.87578 0.88503 0.89040 0.89628 0.90056 0.91185 0.91555 0.93013 0.93725 0.93896 0.94845 0.94863 0.97080 0.97321 0.97766 0.98757 0.99837 1.00260 1.01353 1.01799 1.02707 1.02800 1.04089 1.04835 1.05231 1.05756 1.07309 1.08157 1.08755 1.08965 1.09854 1.11037 1.12939 1.13356 1.13934 1.14253 1.14847 1.16468 1.17364 1.18960 1.19549 1.20228 1.20651 1.21950 1.22665 1.23582 1.25291 1.26864 1.27216 1.28064 1.28561 1.29195 1.30255 1.32527 1.33780 1.34092 1.34918 1.36618 1.37704 1.38257 1.39146 1.39985 1.41431 1.42052 1.44114 1.44589 1.45245 1.49644 1.51159 1.51647 1.53041 1.53960 1.54251 1.55245 1.55561 1.57249 1.58031 1.58797 1.60204 1.62032 1.63975 1.64762 1.66622 1.67693 1.69403 1.71662 1.74093 1.77130 1.77371 1.79686 1.80785 1.82817 1.85386 1.87217 1.90803 1.91442 1.96135 1.98687 2.04702 2.06542 2.08604 2.10623 2.11783 2.17383 2.18286 2.19356 2.25365 2.29648 2.32163 2.34570 2.36259 2.37231 2.68109 2.69534 2.70709 2.72991 2.73888 2.74377 2.76242 2.78266 2.79550 2.80621 2.81877 2.83867 2.85145 2.87982 2.92068 2.94886 2.96275 3.00866 3.03935 3.08101 3.11289 3.13291 3.13530 3.15166 3.16904 3.18975 3.19695 3.22121 3.23047 3.25966 3.26363 3.29545 3.30483 3.30867 3.31454 3.32761 3.34766 3.35101 3.36300 3.37961 3.38381 3.39689 3.40984 3.41218 3.43202 3.43699 3.44263 3.45193 3.46554 3.46695 3.48045 3.48511 3.49956 3.50308 3.51686 3.53304 3.53999 3.54956 3.55767 3.57783 3.58610 3.59525 3.60325 3.61827 3.66383 3.77783 3.80783 3.83644 3.85016 3.87776 3.91613 3.94278 3.96094 3.97578 3.99858 4.01008 4.01752 4.02030 4.04210 4.05572 4.07608 4.11038 4.12697 4.14382 4.15710 4.16431 4.21064 4.21968 4.22477 4.23115 4.25744 4.26503 4.27035 4.32814 4.33182 4.33954 4.35216 4.36296 4.37124 4.39296 4.40913 4.43071 4.55465 4.61700 4.63531 4.64292 4.64481 4.65517 4.67053 4.73214 4.75523 4.75748 4.80218 4.81909 4.82498 4.85496 4.86490 4.87689 4.88328 4.90746 4.92183 5.02681 5.06287 5.07306 5.08472 5.10609 5.12092 5.12888 5.14374 5.15384 5.18014 5.19339 5.19802 5.20887 5.21472 5.22278 5.24111 5.27091 5.27676 5.27763 5.28301 5.30843 5.31108 5.31923 5.34239 5.36446 5.37685 5.38385 5.39029 5.39399 5.40179 5.41237 5.42528 5.43530 5.43619 5.43698 5.44367 5.46378 5.46866 5.49165 5.49858 5.50729 5.51883 5.53740 5.54655 5.54826 5.57147 5.57479 5.57794 5.58193 5.58938 5.59469 5.60793 5.62005 5.62946 5.64734 5.67995 5.69829 5.69871 5.71414 5.71975 5.74870 5.76057 5.77189 5.77760 5.79605 5.83260 5.85115 5.88013 5.90151 5.94694 5.98252 6.74066 6.77622 6.92058 6.93693 6.96072 6.96637 6.97117 6.98303 6.98540 6.99164 7.01052 7.01313 7.01722 7.03543 7.04724 7.07617 7.08977 7.11938 7.17127 14.35503 14.37024 14.37237 14.37658 14.38152 14.38398 14.38711 14.39448 14.39793 14.40614 14.40913 14.41574 14.41933 14.42505 14.43162 14.44320 14.44801 14.45163 14.45328 14.46090 14.46960 14.47063 14.48110 14.49100 14.51315 14.52374 14.53180 14.63662 14.66420 14.67020 14.67743 14.68148 14.68576 14.69541 14.69655 14.85345 14.89566 15.04632 15.05396 15.05688 15.06061 15.06286 15.06481 15.06585 15.07078 49.95611 49.98557 50.01453 50.01698 50.03466 50.03909 50.05201 50.08272 50.08617 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 -0.749127 0.473657 0.307419 0.564252 0.308010 0.315501 -0.799240 0.288140 -0.784007 0.543636 0.512542 0.620345 -0.628799 0.306993 -0.795382 0.469035 -0.706750 0.427139 -0.770031 0.421668 0.351497 -0.719329 0.434261 0.305262 -0.863230 0.475970 0.392590 0.297980 1.00000 5.2548 3.9516 0.0758 6.5753 13.8815 -47.0334 -56.9643 -8.8828 8.3667 -9.4472 43.9202 -16.9947 -26.9255 -8.8828 8.3667 -9.4472 175.1182 46.0070 -23.7917 4.2115 -35.0059 22.8821 26.1298 13.5986 -0.7593 27.0748 -308.0079 -521.8722 -410.7028 -229.1321 24.3049 -19.2491 -21.5298 40.8457 -59.5772 -347.8274 -453.7331 -147.7346 -16.9942 24.8315 -27.6142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF38 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7934783 RMSD=4.058e-09 Dipole=-2.0847913,-1.0302853,-1.1332418 Quadrupole=0.9543278,-5.3079122,4.3535845,-9.4492767,26.9301335,-10.3161945 PG=C01 [X(H19O9)] 0 -1.8761446678 -0.9131401632 0.1185005251 0 -2.0006603875 -0.1848095411 -0.5322508145 0 -2.7075601278 -1.4020197401 0.1481776435 0 2.0033512993 1.2459880175 1.4491840484 0 -3.7734018374 0.7133027688 -4.251374114 0 1.8253584961 -2.6536761221 2.477141458 0 -1.8736185581 1.1518984136 -1.6787393778 0 -2.2609602288 1.990017027 -1.3967261504 0 1.1113203682 1.612347984 1.1243980267 0 0.4086509279 1.0501501423 1.6208898294 0 -2.2410749873 0.9649247049 -2.5739300896 0 1.0226158599 1.3477836854 0.1256833954 0 -2.836856708 0.4977373897 -4.1522765055 0 -2.3959029561 0.9852212615 -4.8603194731 0 3.2538532121 0.417379154 1.9571067746 0 2.8065067922 -0.4485511536 2.0973742354 0 1.6325055443 -1.7885200627 2.0955591925 0 1.3552047856 -1.9513738858 1.1656250413 0 -0.5119831647 0.025117207 2.3306297306 0 -1.0964159526 -0.3051573388 1.6125025727 0 0.1413889355 -0.6923741119 2.4573032817 0 0.6482660174 -1.8337383505 -0.4695754778 0 -0.3084882493 -1.6765992773 -0.30586 0 0.6983418034 -2.5936020089 -1.0628888344 0 0.8429837514 0.8442222501 -1.284780416 0 -0.1018870949 1.0133999652 -1.5005689475 0 0.8884426543 -0.1257561295 -1.1487105873 0 3.5380237268 0.7110394096 2.8322333463