Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization basicity/ CONF139 gas 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 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:-.4226,-2.3456,1.9047;-1.0569,-2.3573,1.1709;-.4979,-3.187,2.3591;2.8479,1.2863,.8272;-2.3422,1.0217,.9657;-2.6775,-2.2741,-.81;-4.2131,2.1791,-1.2127;-5.1433,2.1965,-.9773;1.9304,.9126,.9504;1.9391,-.1692,.9505;-4.0343,3.0001,-1.6766;1.3094,1.1903,.1761;-2.2779,.8235,.0274;-3.0025,1.324,-.4146;4.3471,1.8513,.5938;4.51,2.794,.6782;-1.9027,-1.8216,-.4682;-2.1611,-.8885,-.3025;1.8482,-1.5199,.8122;1.0788,-1.8781,1.3244;1.6321,-1.6941,-.12;.5254,-1.4108,-1.7189;-.3633,-1.6957,-1.4313;.7019,-1.8306,-2.5638;.3469,1.3257,-.9609;-.5715,1.3092,-.6389;.4441,.5114,-1.4841;5.0808,1.4086,1.028; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228777/Gau-1431.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228777/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF139 gas 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 2 4 4 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 17 19 19 21 22 22 22 25 25 2 3 20 17 9 15 13 17 8 11 14 10 12 19 25 14 18 26 16 28 18 23 20 21 22 23 24 27 26 27 0.97 0.9592 1.6761 1.9206 0.9983 1.6191 0.9612 0.9602 0.9597 0.9598 1.6834 1.0819 1.0307 1.3608 1.4958 0.9854 1.7473 1.8952 0.9605 0.9606 0.9824 1.8202 0.9913 0.9726 1.965 0.9765 0.9599 1.9382 0.9733 0.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 2 2 3 1 8 8 11 4 4 10 5 5 5 14 14 18 4 4 16 2 2 2 6 6 18 10 10 20 19 21 21 21 23 23 24 17 12 12 26 22 1 1 1 2 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 22 22 22 23 25 25 25 27 3 20 20 17 11 14 14 10 12 12 14 18 26 18 26 26 16 28 28 6 18 23 18 23 23 20 21 21 22 23 24 27 24 27 27 22 26 27 27 25 107.2479 109.0971 118.6178 158.4622 106.4807 126.1512 121.9838 111.5236 111.114 105.9224 106.4892 113.0093 110.5237 117.5262 111.9793 97.1544 119.1328 118.7694 106.4418 121.8514 103.7001 95.6489 107.1824 121.7844 104.2396 110.9801 106.8602 104.9516 151.5413 103.3494 123.3428 93.9014 107.3955 102.4425 123.236 161.023 110.7372 105.5892 104.9522 154.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 9 7 13 1 13 9 9 9 7 13 1 13 4 10 12 14 18 20 26 4 10 12 14 18 20 26 15 19 25 13 17 19 25 15 19 25 13 17 19 25 24 5 1 6 4 7 1 24 5 1 6 4 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.2228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.6437 170.633 179.716 168.5724 168.2482 167.4754 180.8458 174.018 184.9367 177.9955 180.7306 185.458 173.4317 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 3 20 2 2 3 3 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 26 26 26 5 5 14 14 18 18 2 6 18 10 20 19 19 19 21 24 27 21 23 24 12 26 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 19 19 21 21 21 22 22 22 22 22 22 25 25 2 2 19 19 19 19 17 17 17 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 23 23 23 21 21 22 22 22 23 23 23 27 27 27 27 27 17 17 10 21 10 21 6 18 23 5 18 26 5 18 26 16 28 16 28 20 21 20 21 26 27 26 27 2 6 23 2 6 23 2 6 23 12 27 12 27 12 27 22 22 22 22 22 23 24 27 17 17 17 25 25 25 22 22 -164.9568 -35.2978 93.1824 -18.0214 -144.9502 103.846 -178.9415 -58.3163 47.8562 -50.3549 78.2206 -171.362 100.6732 -130.7512 -20.3339 -172.5221 -39.4339 70.2649 -156.6468 154.0083 -93.6916 -86.5 25.8001 -154.7277 94.3338 85.8586 -25.0799 -26.0953 105.949 -123.424 -153.8004 -21.7561 108.8709 87.9134 -140.0423 -9.4153 26.1233 135.3323 147.8085 -102.9824 -89.8494 19.3596 -60.127 166.6264 45.5754 -52.4888 65.4265 -60.1545 178.2484 43.6224 54.7646 -173.4508 -42.3566 -42.3973 62.2009 -177.0943 50.7125 -66.3522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 581.6908783905 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= 3.17D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 30 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00075 0.00109 0.00167 0.00211 0.00270 0.00371 0.00442 0.00571 0.00676 0.00871 0.01027 0.01122 0.01237 0.01330 0.01505 0.01565 0.01801 0.02157 0.02311 0.02596 0.02944 0.03152 0.03643 0.03859 0.04122 0.04285 0.04391 0.04840 0.05068 0.05371 0.05460 0.05719 0.06143 0.06380 0.06517 0.06761 0.06986 0.07178 0.07366 0.07725 0.07942 0.08424 0.08803 0.09286 0.09453 0.09602 0.09981 0.10963 0.11414 0.12506 0.13885 0.14356 0.14878 0.15132 0.15588 0.15989 0.16456 0.17351 0.32581 0.40036 0.46413 0.47177 0.47736 0.49044 0.49356 0.50069 0.50791 0.51657 0.52353 0.54776 0.55301 0.55365 0.55484 0.55536 0.55587 0.55689 0.55848 -3.68346387e-08 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 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 1.83930 1.81794 3.26498 3.60159 1.87866 3.10502 1.82266 1.82113 1.82013 1.82054 3.26321 2.03294 1.93423 2.61902 2.89801 1.86165 3.37371 3.55157 1.82061 1.81999 1.85932 3.47518 1.86496 1.84345 3.64022 1.85186 1.82084 3.60795 1.84423 1.84329 1.88392 1.97811 2.22338 2.75861 1.86044 2.23868 2.17143 1.99185 1.97532 1.84203 1.85343 2.00495 1.97030 2.06116 1.92648 1.64394 2.15215 2.22964 1.86939 2.07070 1.88812 1.64006 1.86560 2.11100 1.86896 1.94173 1.89731 1.82296 2.67962 1.84910 2.15026 1.59725 1.87372 1.76744 2.17222 2.76994 2.00926 1.87772 1.83810 2.73604 3.20066 3.01722 2.92880 3.14856 2.92684 2.85238 2.96616 3.13861 3.04369 3.26017 3.07975 3.17279 3.22970 3.00618 -3.03855 -0.47992 1.61118 -0.34354 -2.26746 2.06101 2.97478 -1.18156 0.72844 -1.20527 1.10010 2.94113 1.75655 -2.22127 -0.38024 -2.06068 0.77352 2.08654 -1.36245 2.58725 -1.73524 -1.54340 0.41730 -2.54058 1.75826 1.60008 -0.38427 -0.59732 1.70007 -2.28947 -2.87384 -0.57646 1.71719 1.41902 -2.56678 -0.27313 0.47795 2.46165 2.60369 -1.69580 -1.57347 0.41023 -1.13980 2.92674 0.78701 -0.94980 1.12444 -1.01336 3.10736 0.76986 1.02945 -2.92703 -0.62643 -0.75031 1.11001 -3.07228 0.90544 -1.24600 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 0.00023 0.00002 -0.00024 -0.00000 -0.00001 -0.00001 -0.00001 0.00025 -0.00007 -0.00005 0.00007 0.00008 -0.00003 -0.00005 0.00022 -0.00001 -0.00001 -0.00001 0.00020 -0.00001 -0.00001 0.00033 -0.00002 -0.00000 0.00010 -0.00002 -0.00000 -0.00003 0.00010 -0.00013 -0.00027 0.00002 0.00003 -0.00003 0.00025 0.00012 0.00002 0.00001 -0.00026 -0.00013 0.00017 0.00011 0.00011 -0.00012 -0.00013 0.00008 0.00013 -0.00014 -0.00004 0.00003 -0.00007 0.00007 -0.00013 0.00014 -0.00000 -0.00023 0.00000 0.00011 0.00003 -0.00003 -0.00010 -0.00004 0.00012 0.00024 0.00008 0.00001 -0.00002 -0.00003 -0.00006 -0.00003 0.00030 -0.00018 0.00001 -0.00010 -0.00007 0.00006 0.00011 -0.00004 -0.00004 -0.00011 -0.00011 -0.00131 -0.00144 0.00072 0.00059 0.00079 0.00066 0.00078 0.00079 0.00082 0.00012 -0.00002 0.00031 0.00014 0.00000 0.00033 0.00013 -0.00061 -0.00019 -0.00093 -0.00005 -0.00005 0.00029 0.00029 0.00040 0.00025 0.00002 -0.00013 0.00011 0.00020 0.00020 0.00016 0.00024 0.00025 -0.00008 0.00001 0.00002 -0.00038 -0.00025 -0.00035 -0.00021 -0.00009 0.00005 0.00012 0.00002 -0.00003 0.00010 0.00001 -0.00025 -0.00031 -0.00035 0.00016 0.00028 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1.87779 1.83810 2.73604 3.20064 3.01719 2.92878 3.14828 2.92673 2.85250 2.96601 3.13847 3.04369 3.26026 3.07975 3.17281 3.22968 3.00605 -3.03980 -0.48147 1.61191 -0.34292 -2.26693 2.06143 2.97580 -1.18051 0.72947 -1.20479 1.10032 2.94162 1.75648 -2.22161 -0.38030 -2.06039 0.77277 2.08660 -1.36343 2.58735 -1.73515 -1.54308 0.41760 -2.54039 1.75831 1.60002 -0.38446 -0.59721 1.70030 -2.28926 -2.87369 -0.57618 1.71744 1.41897 -2.56670 -0.27308 0.47757 2.46136 2.60332 -1.69607 -1.57352 0.41028 -1.13982 2.92658 0.78682 -0.94966 1.12445 -1.01370 3.10700 0.76946 1.02969 -2.92668 -0.62622 -0.75002 1.11024 -3.07219 0.90534 -1.24640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001730 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.837313e-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 2 4 4 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 17 19 19 21 22 22 22 25 25 2 3 20 17 9 15 13 17 8 11 14 10 12 19 25 14 18 26 16 28 18 23 20 21 22 23 24 27 26 27 0.9733 0.962 1.7278 1.9059 0.9941 1.6431 0.9645 0.9637 0.9632 0.9634 1.7268 1.0758 1.0236 1.3859 1.5336 0.9851 1.7853 1.8794 0.9634 0.9631 0.9839 1.839 0.9869 0.9755 1.9263 0.98 0.9635 1.9092 0.9759 0.9754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 2 2 3 1 8 8 11 4 4 10 5 5 5 14 14 18 4 4 16 2 2 2 6 6 18 10 10 20 19 21 21 21 23 23 24 17 12 12 26 22 1 1 1 2 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 22 22 22 23 25 25 25 27 3 20 20 17 11 14 14 10 12 12 14 18 26 18 26 26 16 28 28 6 18 23 18 23 23 20 21 21 22 23 24 27 24 27 27 22 26 27 27 25 107.9406 113.3376 127.3902 158.0566 106.5953 128.267 124.4139 114.1244 113.1773 105.5404 106.1936 114.875 112.8897 118.0959 110.3791 94.1909 123.3092 127.7488 107.1082 118.6425 108.1814 93.9683 106.8908 120.9514 107.0837 111.2528 108.7077 104.4477 153.531 105.9458 123.2006 91.5159 107.3563 101.2669 124.4593 158.7057 115.1223 107.5856 105.3152 156.7634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 9 9 7 13 1 13 9 9 9 7 13 1 4 10 12 14 18 20 26 4 10 12 14 18 20 15 19 25 13 17 19 25 15 19 25 13 17 19 24 5 1 6 4 7 1 24 5 1 6 4 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 183.3845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.8737 167.8077 180.3994 167.6954 163.4292 169.9485 179.8289 174.3909 186.7942 176.4569 181.7876 185.0482 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 3 20 2 2 3 3 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 26 26 26 5 5 14 14 18 18 2 6 18 10 20 19 19 19 21 24 27 21 23 24 12 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 19 19 21 21 21 22 22 22 22 22 22 25 2 2 19 19 19 19 17 17 17 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 23 23 23 21 21 22 22 22 23 23 23 27 27 27 27 17 17 10 21 10 21 6 18 23 5 18 26 5 18 26 16 28 16 28 20 21 20 21 26 27 26 27 2 6 23 2 6 23 2 6 23 12 27 12 27 12 27 22 22 22 22 22 23 24 27 17 17 17 25 25 25 22 -174.0962 -27.4972 92.3139 -19.6831 -129.9158 118.0871 170.4423 -67.6983 41.7364 -69.057 63.0309 168.5142 100.6427 -127.2694 -21.7861 -118.0681 44.3193 119.5498 -78.0629 148.2383 -99.4218 -88.4302 23.9097 -145.5645 100.7406 91.6776 -22.0172 -34.2237 97.4067 -131.177 -164.659 -33.0285 98.3878 81.304 -147.0656 -15.6493 27.3843 141.042 149.1803 -97.1619 -90.1533 23.5044 -65.3056 167.6898 45.0921 -54.4198 64.4256 -58.061 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3.72176 3.73006 3.74425 3.75119 3.76753 3.78292 3.79077 3.80863 3.81534 3.82174 4.79672 4.80985 4.83940 4.85148 4.85862 4.87226 4.89682 4.90938 5.00731 5.21092 5.22235 5.23127 5.26392 5.27824 5.31049 5.34281 5.35333 5.48449 5.48622 5.52552 5.53386 5.54246 5.55425 5.56850 5.58856 5.65862 5.75757 49.71308 49.72076 49.74787 49.77329 49.77862 49.78343 49.78921 49.80371 49.82172 1-A. -2.9994 -1.4990 -0.3020 3.3667 16.4249 -25.1292 -48.5339 -4.0170 0.6307 6.5595 35.5043 -6.0498 -29.4545 -4.0170 0.6307 6.5595 -15.6738 1.3181 28.8004 -27.4847 -153.2559 -48.0060 -11.0948 18.2588 -21.3678 -1.0775 -244.8947 -647.6874 -266.6781 -18.0336 7.1364 -10.6071 -51.5850 23.2020 44.2022 -71.8309 -427.4772 -202.4064 111.9096 -44.0158 11.2165 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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0.000000 2.832133 1.905879 3.444962 5.905229 3.286024 0.963700 4.760343 5.219701 4.968608 4.502568 5.484483 4.481418 2.754297 3.371313 7.506942 8.212619 0.000000 3.233506 2.402224 3.919614 5.700920 2.359272 1.564540 3.887242 4.394015 4.755441 4.498795 4.620767 4.156732 1.785289 2.411295 7.306037 7.966665 0.983909 0.000000 2.686149 3.120187 3.418074 3.045315 5.258020 4.916434 7.509657 8.284311 2.454332 1.385928 7.909123 2.827245 5.023310 5.916398 4.384594 5.091197 4.044779 4.342530 0.000000 1.727752 2.294522 2.434997 3.694795 4.903690 4.402630 7.362323 8.067750 2.949207 1.971380 7.867153 3.278192 4.761687 5.702135 5.131397 5.754776 3.571271 3.926186 0.986894 0.000000 2.954702 3.101048 3.738460 3.465949 5.214609 4.435048 7.126751 7.893098 2.872594 1.933830 7.510704 2.930762 4.808405 5.625418 4.792472 5.599443 3.603757 3.979541 0.975514 1.551123 0.000000 3.782273 3.390187 4.608424 4.528247 4.781282 3.454256 5.896278 6.618786 3.884630 3.322090 6.252694 3.397209 4.073559 4.655846 5.864015 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4.843552 5.716392 2.915030 2.919753 5.021610 2.051137 3.126557 3.637904 4.865339 5.684260 3.365842 3.127083 3.280709 3.652296 2.747822 1.909243 2.310115 2.579814 0.975427 1.551371 0.000000 7.120871 7.538076 7.875196 2.359009 7.704813 8.932525 9.372648 10.323805 3.327468 3.763823 9.300418 3.812886 7.548379 8.176688 0.963097 1.549727 7.992620 7.861036 4.725826 5.570789 5.037165 6.072054 6.837845 6.524261 4.970071 5.812782 5.223183 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:.2264,2.7758,-1.3381;-.6313,2.6551,-.8942;.2035,3.6177,-1.8031;3.0157,-1.2952,-.4146;-2.2283,-.7274,-1.7961;-2.7578,2.3287,.4072;-4.402,-2.2176,-.0894;-5.3434,-2.0859,-.2448;2.1907,-.7782,-.6155;2.2334,.2531,-.3124;-4.3049,-3.1035,.2766;1.3552,-1.1619,-.1656;-2.3064,-.6683,-.8366;-3.0854,-1.2187,-.5899;4.3847,-2.1722,-.1769;4.8881,-2.5722,-.8944;-1.9432,1.8462,.227;-2.2031,.9867,-.1752;2.09,1.549,.1577;1.5519,2.0969,-.4622;1.5664,1.5272,.9805;.0176,1.0617,2.027;-.7474,1.4731,1.5734;-.0639,1.2609,2.9662;.041,-1.3807,.5939;-.7689,-1.271,.0606;-.0143,-.6991,1.2895;4.9447,-2.1904,.6065; 0.7791784 0.4214609 0.3235295 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= 319 318 319 319 319 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= 3.27D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 -1.18005557e+00 -5.89757111e-01 -1.18797229e-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 0.002206863 0.002160411 0.000076375 -0.003307157 -0.000394082 -0.002947182 -0.000971069 -0.002919977 0.002680750 -0.001294943 -0.000206678 0.000452514 -0.000543721 0.000923711 0.003364822 -0.002647269 -0.001828776 -0.000993766 0.001988769 -0.001810214 0.000697758 -0.003941246 -0.000330885 0.000653395 0.000814080 0.001445669 0.000200760 0.000225507 0.001519966 -0.000045419 0.000679976 0.003288763 -0.002396699 0.001378117 -0.000176606 0.001339912 0.003081559 -0.001215089 -0.001684694 -0.001151266 0.000591944 -0.000034434 -0.002343843 -0.001130012 -0.000547208 0.001088925 0.003820058 -0.000284038 0.004530325 -0.000577316 0.001611947 -0.001698457 0.002062707 -0.000067875 0.000276174 -0.000849566 0.000850574 0.000712682 -0.000434826 -0.000004644 -0.000490323 -0.000789909 -0.002368319 0.002941486 0.003157666 0.003059820 -0.003146169 -0.001808488 0.000170940 0.000719576 -0.001580435 -0.003177143 0.000387530 0.001117789 0.000103326 -0.003001095 0.000013041 0.000032631 0.000087458 -0.002293099 -0.001793921 0.003417532 -0.001755767 0.001049820 0.004530325 0.001852202 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.656939669621 -688.656940057815 -0.000000388193 -688.656940056176 0.000000001639 -688.656940064572 -0.000000008397 -688.656940064664 -0.000000000092 -688.656940064660 0.000000000003 -688.656940065 6 6.864533901052e+02 -2.769017249911e+03 8.177205086182e+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) PT11091.400S Tue Aug 1 12:16:17 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 -0.648714 0.353150 0.309049 0.487685 0.295208 0.322814 -0.615083 0.310837 -0.681443 0.479386 0.305812 0.449776 -0.792465 0.509360 -0.595168 0.308883 -0.703995 0.396397 -0.639987 0.428220 0.332172 -0.713453 0.369195 0.336160 -0.618068 0.372675 0.336262 0.305336 1.00000 -19.28869 -19.27509 -19.27367 -19.27275 -19.27198 -19.26649 -19.24984 -19.24861 -19.24518 -1.19570 -1.16999 -1.16346 -1.16229 -1.15479 -1.15077 -1.14384 -1.13496 -1.12772 -0.71287 -0.68893 -0.68765 -0.68512 -0.68482 -0.68240 -0.67787 -0.66434 -0.66058 -0.65727 -0.58011 -0.56728 -0.55570 -0.54201 -0.53765 -0.52912 -0.51615 -0.50945 -0.49271 -0.47067 -0.46903 -0.46706 -0.46454 -0.46055 -0.45217 -0.44703 -0.43974 -0.12749 -0.10333 -0.09812 -0.07768 -0.06945 -0.06372 -0.03717 -0.02567 -0.01747 -0.01387 -0.00871 -0.00422 -0.00261 0.01040 0.01633 0.01995 0.02480 0.03693 0.03911 0.04714 0.05506 0.05858 0.06036 0.06904 0.07278 0.08051 0.08667 0.09773 0.10201 0.10594 0.11162 0.11908 0.12240 0.12437 0.13253 0.13435 0.13979 0.14372 0.15092 0.15254 0.15904 0.16809 0.17374 0.17749 0.19267 0.19317 0.20550 0.21492 0.22865 0.25460 0.26969 0.31554 0.32220 0.33343 0.34565 0.36606 0.37170 0.37708 0.38289 0.39999 0.40563 0.41236 0.41604 0.41786 0.43859 0.46303 0.46709 0.47930 0.48283 0.51243 0.52677 0.53444 0.54328 0.56442 0.78282 0.79067 0.79515 0.81063 0.82329 0.83119 0.83871 0.84532 0.85025 0.85539 0.86639 0.87141 0.88197 0.88570 0.89081 0.90240 0.91504 0.91913 0.93266 0.94347 0.94783 0.96201 0.97132 0.97618 0.98665 0.99283 1.01633 1.08496 1.09823 1.10292 1.11948 1.12064 1.13106 1.14238 1.16151 1.16727 1.17001 1.18221 1.19973 1.20442 1.21105 1.23412 1.25416 1.25944 1.29177 1.30873 1.31555 1.33346 1.34067 1.35078 1.38068 1.38501 1.39470 1.40673 1.42901 1.44837 1.45158 1.45427 1.48573 1.49051 1.51532 1.54376 1.55022 1.55814 1.58139 1.58480 1.61678 1.63540 1.66351 1.69521 1.70721 1.76392 1.81936 1.84336 1.84497 1.88472 1.90102 1.90677 1.91820 1.94627 1.95012 1.97119 2.04851 2.07941 2.12569 2.13440 2.13905 2.15857 2.18658 2.19652 2.21335 2.24407 2.24727 2.25048 2.30111 2.34034 2.38320 2.40109 2.42256 2.42637 2.44413 2.48261 2.51008 2.53988 2.57688 2.59111 2.61044 2.61707 2.64505 2.69764 2.70582 2.73491 2.93615 2.94267 2.94607 2.95051 2.97129 2.98869 2.99659 2.99838 3.00353 3.00554 3.01825 3.02863 3.03428 3.04265 3.07255 3.12141 3.14137 3.15114 3.16779 3.17223 3.18244 3.19255 3.20754 3.21960 3.22626 3.24878 3.47118 3.55049 3.55392 3.55671 3.56380 3.57336 3.58283 3.61165 3.64083 3.72209 3.72688 3.73770 3.74620 3.76183 3.77259 3.77960 3.79681 3.81085 3.81867 4.79513 4.79672 4.84041 4.84758 4.86364 4.86887 4.89505 4.90501 4.98016 5.20569 5.22358 5.23058 5.25642 5.27976 5.31140 5.32936 5.35421 5.48190 5.48493 5.51347 5.52117 5.52736 5.53838 5.56137 5.59527 5.63637 5.72788 49.71190 49.71905 49.74800 49.76594 49.77371 49.77828 49.78563 49.80357 49.82036 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 -0.669467 0.359954 0.322196 0.537416 0.296645 0.320506 -0.624012 0.312381 -0.724734 0.492485 0.307381 0.466557 -0.777269 0.495590 -0.625038 0.314173 -0.701562 0.392995 -0.613389 0.402541 0.331234 -0.704254 0.362117 0.335571 -0.642329 0.385528 0.332338 0.314445 1.00000 -1.21142108e+00 -6.72482309e-01 1.75263756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0791 -1.7093 0.4455 3.5498 19.5116 -26.9526 -44.5790 -7.9765 1.7687 2.1600 36.8516 -9.6126 -27.2390 -7.9765 1.7687 2.1600 -17.5283 8.8409 21.4174 -31.5782 -174.2562 -11.0532 2.1187 15.5726 -19.1488 0.9705 -212.1407 -788.6364 -239.6336 -148.1181 14.2195 23.1644 -85.5213 14.1798 37.4828 -51.6404 -387.3582 -178.8778 26.3819 -57.6924 -27.1324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6569401 4.576E-9 6.832E-6 26.0690458,-7.2710014,-18.7980444,4.9145906,8.8506605,0.0894472 C01 [X(H19O9)] -1.0900487 0.648653 -0.5844091 -0.000005350 0.000015900 0.000002371 0.000007116 -0.000017772 -0.000003685 0.000003305 -0.000000321 -0.000000185 0.000005223 0.000000399 -0.000000189 0.000001123 -0.000006874 0.000000734 -0.000000613 0.000003066 -0.000001106 -0.000003423 -0.000003679 -0.000004255 0.000000942 -0.000000206 0.000002735 -0.000011151 -0.000009643 -0.000001345 0.000002340 0.000026243 0.000004358 0.000003396 -0.000000699 0.000003807 0.000012148 -0.000001820 0.000005431 -0.000006079 -0.000006506 -0.000005848 0.000003212 0.000013329 -0.000001277 -0.000015590 -0.000008571 -0.000005905 0.000005929 0.000000088 -0.000001362 -0.000009983 0.000001954 -0.000000558 0.000002270 0.000002725 0.000007344 0.000005011 -0.000016954 -0.000008374 -0.000003501 0.000000332 0.000003223 -0.000005236 -0.000000582 0.000004257 -0.000001347 0.000003173 -0.000007671 0.000013956 -0.000004259 0.000009408 -0.000002521 0.000005458 -0.000001079 -0.000001590 0.000001885 0.000001540 -0.000000425 0.000003342 -0.000007525 -0.000005954 -0.000005579 0.000000573 0.000006788 0.000005571 0.000004582 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:-.2836,-2.4507,1.8566;-1.0067,-2.4043,1.2068;-.4701,-3.1797,2.456;2.9162,1.2868,.8571;-2.531,1.1244,1.0345;-2.7516,-2.3038,-.6007;-4.1492,2.2828,-1.3941;-5.1079,2.2056,-1.4447;2.0336,.8392,.9517;2.0734,-.2329,.8718;-3.9102,3.0735,-1.89;1.3515,1.1413,.2508;-2.3916,.8731,.1138;-3.0538,1.3785,-.4122;4.3603,2.0675,.7876;4.7125,2.5942,1.5133;-1.9687,-1.8123,-.3283;-2.2538,-.8836,-.1726;1.9525,-1.5938,.6396;1.2506,-1.9926,1.2073;1.6337,-1.7285,-.2724;.401,-1.4523,-1.7267;-.4739,-1.7464,-1.3976;.5229,-1.8366,-2.6019;.2641,1.2292,-.8269;-.6519,1.2477,-.4907;.3226,.4219,-1.3711;5.0845,1.914,.1714; Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization basicity/ CONF139 gas 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:-.2836,-2.4507,1.8566;-1.0067,-2.4043,1.2068;-.4701,-3.1797,2.456;2.9162,1.2868,.8571;-2.531,1.1244,1.0345;-2.7516,-2.3038,-.6007;-4.1492,2.2828,-1.3941;-5.1079,2.2056,-1.4447;2.0336,.8392,.9517;2.0734,-.2329,.8718;-3.9102,3.0735,-1.89;1.3515,1.1413,.2508;-2.3916,.8731,.1138;-3.0538,1.3785,-.4122;4.3603,2.0675,.7876;4.7125,2.5942,1.5133;-1.9687,-1.8123,-.3283;-2.2538,-.8836,-.1726;1.9525,-1.5938,.6396;1.2506,-1.9926,1.2073;1.6337,-1.7285,-.2724;.401,-1.4523,-1.7267;-.4739,-1.7464,-1.3976;.5229,-1.8366,-2.6019;.2641,1.2292,-.8269;-.6519,1.2477,-.4907;.3226,.4219,-1.3711;5.0845,1.914,.1714; Optimization basicity/ CONF139 gas 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/gas/CONF139/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 2 4 4 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 17 19 19 21 22 22 22 25 25 2 3 20 17 9 15 13 17 8 11 14 10 12 19 25 14 18 26 16 28 18 23 20 21 22 23 24 27 26 27 0.9733 0.962 1.7278 1.9059 0.9941 1.6431 0.9645 0.9637 0.9632 0.9634 1.7268 1.0758 1.0236 1.3859 1.5336 0.9851 1.7853 1.8794 0.9634 0.9631 0.9839 1.839 0.9869 0.9755 1.9263 0.98 0.9635 1.9092 0.9759 0.9754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 2 2 3 1 8 8 11 4 4 10 5 5 5 14 14 18 4 4 16 2 2 2 6 6 18 10 10 20 19 21 21 21 23 23 24 17 12 12 26 22 1 1 1 2 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 22 22 22 23 25 25 25 27 3 20 20 17 11 14 14 10 12 12 14 18 26 18 26 26 16 28 28 6 18 23 18 23 23 20 21 21 22 23 24 27 24 27 27 22 26 27 27 25 107.9406 113.3376 127.3902 158.0566 106.5953 128.267 124.4139 114.1244 113.1773 105.5404 106.1936 114.875 112.8897 118.0959 110.3791 94.1909 123.3092 127.7488 107.1082 118.6425 108.1814 93.9683 106.8908 120.9514 107.0837 111.2528 108.7077 104.4477 153.531 105.9458 123.2006 91.5159 107.3563 101.2669 124.4593 158.7057 115.1223 107.5856 105.3152 156.7634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 9 7 13 1 13 9 9 9 7 13 1 13 4 10 12 14 18 20 26 4 10 12 14 18 20 26 15 19 25 13 17 19 25 15 19 25 13 17 19 25 24 5 1 6 4 7 1 24 5 1 6 4 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 183.3845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.8737 167.8077 180.3994 167.6954 163.4292 169.9485 179.8289 174.3909 186.7942 176.4569 181.7876 185.0482 172.2414 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 3 20 2 2 3 3 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 26 26 26 5 5 14 14 18 18 2 6 18 10 20 19 19 19 21 24 27 21 23 24 12 26 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 19 19 21 21 21 22 22 22 22 22 22 25 25 2 2 19 19 19 19 17 17 17 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 23 23 23 21 21 22 22 22 23 23 23 27 27 27 27 27 17 17 10 21 10 21 6 18 23 5 18 26 5 18 26 16 28 16 28 20 21 20 21 26 27 26 27 2 6 23 2 6 23 2 6 23 12 27 12 27 12 27 22 22 22 22 22 23 24 27 17 17 17 25 25 25 22 22 -174.0962 -27.4972 92.3139 -19.6831 -129.9158 118.0871 170.4423 -67.6983 41.7364 -69.057 63.0309 168.5142 100.6427 -127.2694 -21.7861 -118.0681 44.3193 119.5498 -78.0629 148.2383 -99.4218 -88.4302 23.9097 -145.5645 100.7406 91.6776 -22.0172 -34.2237 97.4067 -131.177 -164.659 -33.0285 98.3878 81.304 -147.0656 -15.6493 27.3843 141.042 149.1803 -97.1619 -90.1533 23.5044 -65.3056 167.6898 45.0921 -54.4198 64.4256 -58.061 178.0386 44.11 58.983 -167.7065 -35.8916 -42.9899 63.5986 -176.0289 51.878 -71.3903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00024 0.00031 0.00055 0.00066 0.00082 0.00095 0.00119 0.00128 0.00150 0.00185 0.00254 0.00320 0.00390 0.00417 0.00494 0.00559 0.00597 0.00669 0.00691 0.00777 0.00819 0.00833 0.00933 0.01033 0.01101 0.01109 0.01173 0.01215 0.01290 0.01363 0.01439 0.01480 0.01536 0.01567 0.01626 0.01726 0.01745 0.01897 0.01914 0.02000 0.02161 0.02202 0.02471 0.02515 0.02782 0.03379 0.03962 0.04191 0.04426 0.04862 0.05247 0.06025 0.06284 0.06351 0.07308 0.07793 0.10289 0.10366 0.26780 0.33727 0.41685 0.42930 0.43691 0.44236 0.44775 0.46158 0.46884 0.48140 0.49007 0.53148 0.53445 0.53454 0.53486 0.53513 0.53946 0.53976 0.54062 Angle between quadratic step and forces= 72.76 degrees. 1 2 3 0.00142418 0.00000194 0.00000000 0.00000272 0.00000058 0.00000058 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 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 1.83930 1.81794 3.26498 3.60159 1.87866 3.10502 1.82266 1.82113 1.82013 1.82054 3.26321 2.03294 1.93423 2.61902 2.89801 1.86165 3.37371 3.55157 1.82061 1.81999 1.85932 3.47518 1.86496 1.84345 3.64022 1.85186 1.82084 3.60795 1.84423 1.84329 1.88392 1.97811 2.22338 2.75861 1.86044 2.23868 2.17143 1.99185 1.97532 1.84203 1.85343 2.00495 1.97030 2.06116 1.92648 1.64394 2.15215 2.22964 1.86939 2.07070 1.88812 1.64006 1.86560 2.11100 1.86896 1.94173 1.89731 1.82296 2.67962 1.84910 2.15026 1.59725 1.87372 1.76744 2.17222 2.76994 2.00926 1.87772 1.83810 2.73604 3.20066 3.01722 2.92880 3.14856 2.92684 2.85238 2.96616 3.13861 3.04369 3.26017 3.07975 3.17279 3.22970 3.00618 -3.03855 -0.47992 1.61118 -0.34354 -2.26746 2.06101 2.97478 -1.18156 0.72844 -1.20527 1.10010 2.94113 1.75655 -2.22127 -0.38024 -2.06068 0.77352 2.08654 -1.36245 2.58725 -1.73524 -1.54340 0.41730 -2.54058 1.75826 1.60008 -0.38427 -0.59732 1.70007 -2.28947 -2.87384 -0.57646 1.71719 1.41902 -2.56678 -0.27313 0.47795 2.46165 2.60369 -1.69580 -1.57347 0.41023 -1.13980 2.92674 0.78701 -0.94980 1.12444 -1.01336 3.10736 0.76986 1.02945 -2.92703 -0.62643 -0.75031 1.11001 -3.07228 0.90544 -1.24600 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00029 0.00038 0.00006 -0.00038 -0.00000 -0.00001 -0.00000 -0.00000 -0.00021 -0.00053 0.00011 0.00118 -0.00041 0.00002 -0.00018 0.00010 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00071 -0.00000 -0.00000 -0.00108 -0.00000 0.00005 -0.00010 -0.00021 -0.00129 -0.00102 0.00003 -0.00006 -0.00018 -0.00021 0.00001 -0.00008 0.00006 -0.00084 -0.00007 0.00067 -0.00013 0.00032 -0.00021 0.00028 -0.00008 0.00074 -0.00083 -0.00002 0.00001 0.00009 -0.00016 -0.00023 -0.00001 0.00001 -0.00029 -0.00047 0.00061 0.00009 -0.00001 0.00021 -0.00051 0.00018 0.00002 -0.00006 -0.00007 0.00064 0.00009 -0.00015 0.00012 -0.00034 -0.00004 0.00038 -0.00045 -0.00008 -0.00015 -0.00005 -0.00014 -0.00043 -0.00000 -0.00020 -0.00424 -0.00675 0.00269 0.00268 0.00045 0.00044 0.00553 0.00537 0.00503 0.00112 0.00057 0.00112 -0.00031 -0.00086 -0.00032 0.00060 0.00060 0.00083 0.00083 0.00110 0.00095 0.00087 0.00072 -0.00060 -0.00050 -0.00029 -0.00020 0.00092 0.00109 0.00117 0.00111 0.00128 0.00137 0.00081 0.00098 0.00106 -0.00178 -0.00206 -0.00174 -0.00202 -0.00089 -0.00116 -0.00122 -0.00221 -0.00214 0.00020 -0.00007 -0.00124 -0.00125 -0.00104 0.00168 0.00211 0.00163 0.00109 0.00064 0.00050 -0.00053 -0.00048 -0.00001 0.00001 0.00029 0.00038 0.00006 -0.00038 -0.00000 -0.00001 -0.00000 -0.00000 -0.00021 -0.00053 0.00011 0.00118 -0.00041 0.00002 -0.00018 0.00010 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00071 -0.00000 -0.00000 -0.00108 -0.00000 0.00005 -0.00010 -0.00021 -0.00129 -0.00103 0.00003 -0.00006 -0.00018 -0.00021 0.00001 -0.00008 0.00006 -0.00084 -0.00007 0.00067 -0.00013 0.00032 -0.00021 0.00028 -0.00008 0.00074 -0.00083 -0.00002 0.00001 0.00009 -0.00016 -0.00023 -0.00001 0.00001 -0.00030 -0.00047 0.00061 0.00009 -0.00001 0.00021 -0.00051 0.00018 0.00002 -0.00006 -0.00007 0.00064 0.00009 -0.00015 0.00012 -0.00034 -0.00004 0.00037 -0.00045 -0.00008 -0.00015 -0.00005 -0.00014 -0.00043 -0.00000 -0.00020 -0.00424 -0.00675 0.00269 0.00268 0.00045 0.00044 0.00553 0.00537 0.00503 0.00112 0.00057 0.00112 -0.00031 -0.00086 -0.00032 0.00060 0.00060 0.00083 0.00083 0.00110 0.00095 0.00087 0.00072 -0.00060 -0.00050 -0.00029 -0.00020 0.00091 0.00109 0.00117 0.00111 0.00128 0.00137 0.00081 0.00098 0.00106 -0.00178 -0.00206 -0.00174 -0.00202 -0.00089 -0.00116 -0.00122 -0.00221 -0.00214 0.00020 -0.00007 -0.00124 -0.00125 -0.00104 0.00168 0.00211 0.00163 0.00109 0.00064 0.00050 -0.00053 -0.00048 1.83929 1.81796 3.26527 3.60197 1.87872 3.10464 1.82266 1.82112 1.82012 1.82053 3.26300 2.03241 1.93434 2.62021 2.89760 1.86167 3.37353 3.55167 1.82061 1.82000 1.85933 3.47520 1.86495 1.84341 3.64093 1.85185 1.82083 3.60687 1.84423 1.84334 1.88382 1.97790 2.22209 2.75758 1.86047 2.23862 2.17125 1.99163 1.97533 1.84195 1.85349 2.00411 1.97023 2.06183 1.92635 1.64426 2.15195 2.22992 1.86931 2.07145 1.88729 1.64004 1.86560 2.11109 1.86880 1.94149 1.89729 1.82296 2.67933 1.84863 2.15087 1.59734 1.87371 1.76765 2.17172 2.77012 2.00929 1.87766 1.83802 2.73667 3.20075 3.01707 2.92892 3.14822 2.92680 2.85275 2.96571 3.13852 3.04354 3.26012 3.07961 3.17237 3.22970 3.00598 -3.04279 -0.48667 1.61387 -0.34086 -2.26700 2.06145 2.98031 -1.17619 0.73347 -1.20415 1.10067 2.94224 1.75623 -2.22213 -0.38056 -2.06007 0.77412 2.08737 -1.36162 2.58835 -1.73428 -1.54252 0.41803 -2.54118 1.75775 1.59978 -0.38447 -0.59640 1.70115 -2.28830 -2.87273 -0.57517 1.71856 1.41983 -2.56580 -0.27207 0.47616 2.45958 2.60195 -1.69782 -1.57436 0.40907 -1.14102 2.92453 0.78487 -0.94960 1.12437 -1.01460 3.10611 0.76882 1.03113 -2.92492 -0.62480 -0.74923 1.11064 -3.07179 0.90491 -1.24648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.005120 0.001425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.047317e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 576.2090577875 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) -0.0226466647 0.000000 0.973314 0.000000 0.962014 1.565138 0.000000 5.020616 5.397766 5.828647 0.000000 4.302123 3.847732 4.979282 5.452549 0.000000 3.485871 2.514340 3.913572 6.865967 3.804569 0.000000 6.922163 6.213618 7.628760 7.481948 3.139829 4.859965 0.000000 7.473584 6.715800 8.107192 8.398154 3.735763 5.157415 0.963169 0.000000 4.124531 4.452975 4.968208 0.994144 4.574240 5.931808 6.768522 7.655741 0.000000 3.382889 3.783437 4.202714 1.737780 4.803022 5.453215 7.083992 7.929890 1.075786 0.000000 7.596459 6.930125 8.356085 7.572246 3.775424 5.649694 0.963386 1.544618 6.956694 7.373104 0.000000 4.260847 4.364255 5.181924 1.684326 3.960908 5.424891 5.853762 6.762539 1.023551 1.671823 6.000198 0.000000 4.304549 3.722137 5.059995 5.375531 0.964512 3.276094 2.711099 3.403359 4.503909 4.661936 3.341086 3.755220 0.000000 5.242529 4.595769 5.973171 6.104118 1.559094 3.699399 1.726817 2.443305 5.294525 5.525634 2.406330 4.461233 0.985145 0.000000 6.566801 6.998421 7.324601 1.643104 6.959968 8.462549 8.787337 9.728786 2.636166 3.244811 8.751174 3.193536 6.889752 7.542079 0.000000 7.108426 7.601875 7.815745 2.316594 7.406661 9.174542 9.331646 10.263610 3.251468 3.920287 9.282458 3.873107 7.442381 8.093267 0.963423 0.000000 2.832133 1.905879 3.444962 5.905229 3.286024 0.963700 4.760343 5.219701 4.968608 4.502568 5.484483 4.481418 2.754297 3.371313 7.506942 8.212619 0.000000 3.233506 2.402224 3.919614 5.700920 2.359272 1.564540 3.887242 4.394015 4.755441 4.498795 4.620767 4.156732 1.785289 2.411295 7.306037 7.966665 0.983909 0.000000 2.686149 3.120187 3.418074 3.045315 5.258020 4.916434 7.509657 8.284311 2.454332 1.385928 7.909123 2.827245 5.023310 5.916398 4.384594 5.091197 4.044779 4.342530 0.000000 1.727752 2.294522 2.434997 3.694795 4.903690 4.402630 7.362323 8.067750 2.949207 1.971380 7.867153 3.278192 4.761687 5.702135 5.131397 5.754776 3.571271 3.926186 0.986894 0.000000 2.954702 3.101048 3.738460 3.465949 5.214609 4.435048 7.126751 7.893098 2.872594 1.933830 7.510704 2.930762 4.808405 5.625418 4.792472 5.599443 3.603757 3.979541 0.975514 1.551123 0.000000 3.782273 3.390187 4.608424 4.528247 4.781282 3.454256 5.896278 6.618786 3.884630 3.322090 6.252694 3.397209 4.073559 4.655846 5.864015 6.742477 2.774958 3.128386 2.833143 3.101905 1.926324 0.000000 3.334952 2.738496 4.111465 5.077092 4.288165 2.476600 5.453661 6.090560 4.300252 3.732254 5.939876 3.793213 3.581045 4.170331 6.533797 7.362958 1.838988 2.326594 3.171903 3.133619 2.389197 0.979960 0.000000 4.572259 4.143413 5.326524 5.239070 5.596169 3.865920 6.344795 7.027408 4.697871 4.128255 6.653415 4.206221 4.817853 5.284302 6.438612 7.356581 3.373040 3.810455 3.551056 3.881143 2.582990 0.963545 1.565916 0.000000 4.587306 4.353585 5.545751 3.142139 3.359846 4.650557 4.572576 5.494831 2.539033 2.880446 4.685728 1.533561 2.839777 3.347003 4.482002 5.208493 3.805906 3.351453 3.601569 3.935927 3.306318 2.831818 3.118481 3.552007 0.000000 4.395891 4.042849 5.321466 3.814410 2.423345 4.127174 3.757435 4.656556 3.075590 3.387583 3.988475 2.138933 1.879409 2.406694 5.237232 5.882726 3.335256 2.685114 4.016837 4.123384 3.758932 3.150621 3.133500 3.917895 0.975923 0.000000 4.363219 4.049715 5.314768 3.527069 3.797864 4.180101 4.843552 5.716392 2.915030 2.919753 5.021610 2.051137 3.126557 3.637904 4.865339 5.684260 3.365842 3.127083 3.280709 3.652296 2.747822 1.909243 2.310115 2.579814 0.975427 1.551371 0.000000 7.120871 7.538076 7.875196 2.359009 7.704813 8.932525 9.372648 10.323805 3.327468 3.763823 9.300418 3.812886 7.548379 8.176688 0.963097 1.549727 7.992620 7.861036 4.725826 5.570789 5.037165 6.072054 6.837845 6.524261 4.970071 5.812782 5.223183 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:.2264,2.7758,-1.3381;-.6313,2.6551,-.8942;.2035,3.6177,-1.8031;3.0157,-1.2952,-.4146;-2.2283,-.7274,-1.7961;-2.7578,2.3287,.4072;-4.402,-2.2176,-.0894;-5.3434,-2.0859,-.2448;2.1907,-.7782,-.6155;2.2334,.2531,-.3124;-4.3049,-3.1035,.2766;1.3552,-1.1619,-.1656;-2.3064,-.6683,-.8366;-3.0854,-1.2187,-.5899;4.3847,-2.1722,-.1769;4.8881,-2.5722,-.8944;-1.9432,1.8462,.227;-2.2031,.9867,-.1752;2.09,1.549,.1577;1.5519,2.0969,-.4622;1.5664,1.5272,.9805;.0176,1.0617,2.027;-.7474,1.4731,1.5734;-.0639,1.2609,2.9662;.041,-1.3807,.5939;-.7689,-1.271,.0606;-.0143,-.6991,1.2895;4.9447,-2.1904,.6065; 0.7791784 0.4214609 0.3235295 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= 3.27D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656940064676 -688.656940065 1 6.864533958131e+02 -2.769017268819e+03 8.177205218185e+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 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. 8569 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818878. 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= 3.57D+01 1.40D+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= 1.57D+00 2.03D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.26D-02 1.05D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.06D-05 6.05D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.17D-08 2.39D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.31D-11 4.77D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.13D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.313 -1.760 76.028 -0.516 -0.371 68.689 90.234 -2.505 86.183 -0.544 -0.152 84.722 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3686.900S Tue Aug 1 12:23:59 2023 -19.28869 -19.27509 -19.27367 -19.27275 -19.27198 -19.26649 -19.24984 -19.24861 -19.24518 -1.19570 -1.16999 -1.16346 -1.16229 -1.15479 -1.15077 -1.14384 -1.13496 -1.12772 -0.71287 -0.68893 -0.68765 -0.68512 -0.68482 -0.68240 -0.67787 -0.66434 -0.66058 -0.65727 -0.58011 -0.56728 -0.55570 -0.54201 -0.53765 -0.52912 -0.51615 -0.50945 -0.49271 -0.47067 -0.46903 -0.46706 -0.46454 -0.46055 -0.45217 -0.44703 -0.43974 -0.12749 -0.10333 -0.09812 -0.07768 -0.06945 -0.06372 -0.03717 -0.02567 -0.01747 -0.01387 -0.00871 -0.00422 -0.00261 0.01040 0.01633 0.01995 0.02480 0.03693 0.03911 0.04714 0.05506 0.05858 0.06036 0.06904 0.07278 0.08051 0.08667 0.09773 0.10201 0.10594 0.11162 0.11908 0.12240 0.12437 0.13253 0.13435 0.13979 0.14372 0.15092 0.15254 0.15904 0.16809 0.17374 0.17749 0.19267 0.19317 0.20550 0.21492 0.22865 0.25460 0.26969 0.31554 0.32220 0.33343 0.34565 0.36606 0.37170 0.37708 0.38289 0.39999 0.40563 0.41236 0.41604 0.41786 0.43859 0.46303 0.46709 0.47930 0.48283 0.51243 0.52677 0.53444 0.54328 0.56442 0.78282 0.79067 0.79515 0.81063 0.82329 0.83119 0.83871 0.84532 0.85025 0.85539 0.86639 0.87141 0.88197 0.88570 0.89081 0.90240 0.91504 0.91913 0.93266 0.94347 0.94783 0.96201 0.97132 0.97618 0.98665 0.99283 1.01633 1.08496 1.09823 1.10292 1.11948 1.12064 1.13106 1.14238 1.16151 1.16727 1.17001 1.18221 1.19973 1.20442 1.21105 1.23412 1.25416 1.25944 1.29177 1.30873 1.31555 1.33346 1.34067 1.35078 1.38068 1.38501 1.39470 1.40673 1.42901 1.44837 1.45158 1.45427 1.48573 1.49051 1.51532 1.54376 1.55022 1.55814 1.58139 1.58480 1.61678 1.63540 1.66351 1.69521 1.70721 1.76392 1.81936 1.84336 1.84497 1.88472 1.90102 1.90677 1.91820 1.94627 1.95012 1.97119 2.04851 2.07941 2.12569 2.13440 2.13905 2.15857 2.18658 2.19652 2.21335 2.24407 2.24727 2.25048 2.30111 2.34034 2.38320 2.40109 2.42256 2.42637 2.44413 2.48261 2.51008 2.53988 2.57688 2.59111 2.61044 2.61707 2.64505 2.69764 2.70582 2.73491 2.93615 2.94267 2.94607 2.95051 2.97129 2.98869 2.99659 2.99838 3.00353 3.00554 3.01825 3.02863 3.03428 3.04265 3.07255 3.12141 3.14137 3.15114 3.16779 3.17223 3.18244 3.19255 3.20754 3.21960 3.22626 3.24878 3.47118 3.55049 3.55392 3.55671 3.56380 3.57336 3.58283 3.61165 3.64083 3.72209 3.72688 3.73770 3.74620 3.76183 3.77259 3.77960 3.79681 3.81085 3.81867 4.79513 4.79672 4.84041 4.84758 4.86364 4.86887 4.89505 4.90501 4.98016 5.20569 5.22358 5.23058 5.25642 5.27976 5.31140 5.32936 5.35421 5.48190 5.48493 5.51347 5.52117 5.52736 5.53838 5.56137 5.59527 5.63637 5.72788 49.71190 49.71905 49.74800 49.76594 49.77371 49.77828 49.78563 49.80357 49.82036 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 -0.669467 0.359954 0.322196 0.537416 0.296645 0.320506 -0.624012 0.312381 -0.724734 0.492485 0.307381 0.466558 -0.777269 0.495590 -0.625038 0.314173 -0.701562 0.392995 -0.613389 0.402541 0.331234 -0.704254 0.362117 0.335571 -0.642329 0.385528 0.332339 0.314445 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 0.012684 -0.004251 0.771725 0.014966 0.003580 0.011940 0.120385 -0.006566 0.075537 1.00000 -1.21142150e+00 -6.72482419e-01 1.75263848e-01 8.23133714e+01 -1.75982339e+00 7.60283910e+01 -5.15555198e-01 -3.70707616e-01 6.86886902e+01 -3.1213 -2.0888 -0.8331 -0.0007 0.0004 0.0007 18.6204 28.6576 29.8134 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 18.6173 28.6573 29.8129 47.0584 49.3198 54.5437 61.6955 74.1061 86.5380 99.3244 103.3399 118.1129 150.0059 174.9604 182.6366 187.9017 196.2674 206.7121 221.2966 236.6711 240.7514 250.1638 263.0747 297.2471 311.0420 334.1631 342.0731 343.9533 359.0975 405.6029 424.9677 442.9037 467.7723 492.7238 549.6956 566.4457 600.1470 654.0029 662.0776 718.7454 750.4556 768.8792 811.4519 881.0085 900.5630 926.8355 970.0947 1112.1234 1411.9834 1591.5568 1628.4930 1633.8020 1637.2594 1641.4460 1650.6422 1670.2233 1710.4277 1717.2340 1777.5146 2033.6066 2778.9205 3273.2532 3410.0108 3416.3864 3465.6892 3531.7404 3600.4120 3626.8921 3652.4753 3659.9577 3813.6332 3814.8760 3846.6353 3858.0101 3862.6397 3885.8993 3909.4252 3911.1373 5.1898 4.5526 4.6775 4.7370 3.8051 4.6756 1.2073 4.9362 4.7328 1.2709 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0.000001536 -0.000000438 0.000003338 -0.000007517 -0.000005952 -0.000005599 0.000000568 0.000006806 0.000005567 0.000004566 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:-.2836,-2.4507,1.8566;-1.0067,-2.4043,1.2068;-.4701,-3.1797,2.456;2.9162,1.2868,.8571;-2.531,1.1244,1.0345;-2.7516,-2.3038,-.6007;-4.1492,2.2828,-1.3941;-5.1079,2.2056,-1.4447;2.0336,.8392,.9517;2.0734,-.2329,.8718;-3.9102,3.0735,-1.89;1.3515,1.1413,.2508;-2.3916,.8731,.1138;-3.0538,1.3785,-.4122;4.3603,2.0675,.7876;4.7125,2.5942,1.5133;-1.9687,-1.8123,-.3283;-2.2538,-.8836,-.1726;1.9525,-1.5938,.6396;1.2506,-1.9926,1.2073;1.6337,-1.7285,-.2724;.401,-1.4523,-1.7267;-.4739,-1.7464,-1.3976;.5229,-1.8366,-2.6019;.2641,1.2292,-.8269;-.6519,1.2477,-.4907;.3226,.4219,-1.3711;5.0845,1.914,.1714; 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 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:-.2836,-2.4507,1.8566;-1.0067,-2.4043,1.2068;-.4701,-3.1797,2.456;2.9162,1.2868,.8571;-2.531,1.1244,1.0345;-2.7516,-2.3038,-.6007;-4.1492,2.2828,-1.3941;-5.1079,2.2056,-1.4447;2.0336,.8392,.9517;2.0734,-.2329,.8718;-3.9102,3.0735,-1.89;1.3515,1.1413,.2508;-2.3916,.8731,.1138;-3.0538,1.3785,-.4122;4.3603,2.0675,.7876;4.7125,2.5942,1.5133;-1.9687,-1.8123,-.3283;-2.2538,-.8836,-.1726;1.9525,-1.5938,.6396;1.2506,-1.9926,1.2073;1.6337,-1.7285,-.2724;.401,-1.4523,-1.7267;-.4739,-1.7464,-1.3976;.5229,-1.8366,-2.6019;.2641,1.2292,-.8269;-.6519,1.2477,-.4907;.3226,.4219,-1.3711;5.0845,1.914,.1714; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF139 gas 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 45 576.2090577875 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) -0.0226466647 0.000000 0.973314 0.000000 0.962014 1.565138 0.000000 5.020616 5.397766 5.828647 0.000000 4.302123 3.847732 4.979282 5.452549 0.000000 3.485871 2.514340 3.913572 6.865967 3.804569 0.000000 6.922163 6.213618 7.628760 7.481948 3.139829 4.859965 0.000000 7.473584 6.715800 8.107192 8.398154 3.735763 5.157415 0.963169 0.000000 4.124531 4.452975 4.968208 0.994144 4.574240 5.931808 6.768522 7.655741 0.000000 3.382889 3.783437 4.202714 1.737780 4.803022 5.453215 7.083992 7.929890 1.075786 0.000000 7.596459 6.930125 8.356085 7.572246 3.775424 5.649694 0.963386 1.544618 6.956694 7.373104 0.000000 4.260847 4.364255 5.181924 1.684326 3.960908 5.424891 5.853762 6.762539 1.023551 1.671823 6.000198 0.000000 4.304549 3.722137 5.059995 5.375531 0.964512 3.276094 2.711099 3.403359 4.503909 4.661936 3.341086 3.755220 0.000000 5.242529 4.595769 5.973171 6.104118 1.559094 3.699399 1.726817 2.443305 5.294525 5.525634 2.406330 4.461233 0.985145 0.000000 6.566801 6.998421 7.324601 1.643104 6.959968 8.462549 8.787337 9.728786 2.636166 3.244811 8.751174 3.193536 6.889752 7.542079 0.000000 7.108426 7.601875 7.815745 2.316594 7.406661 9.174542 9.331646 10.263610 3.251468 3.920287 9.282458 3.873107 7.442381 8.093267 0.963423 0.000000 2.832133 1.905879 3.444962 5.905229 3.286024 0.963700 4.760343 5.219701 4.968608 4.502568 5.484483 4.481418 2.754297 3.371313 7.506942 8.212619 0.000000 3.233506 2.402224 3.919614 5.700920 2.359272 1.564540 3.887242 4.394015 4.755441 4.498795 4.620767 4.156732 1.785289 2.411295 7.306037 7.966665 0.983909 0.000000 2.686149 3.120187 3.418074 3.045315 5.258020 4.916434 7.509657 8.284311 2.454332 1.385928 7.909123 2.827245 5.023310 5.916398 4.384594 5.091197 4.044779 4.342530 0.000000 1.727752 2.294522 2.434997 3.694795 4.903690 4.402630 7.362323 8.067750 2.949207 1.971380 7.867153 3.278192 4.761687 5.702135 5.131397 5.754776 3.571271 3.926186 0.986894 0.000000 2.954702 3.101048 3.738460 3.465949 5.214609 4.435048 7.126751 7.893098 2.872594 1.933830 7.510704 2.930762 4.808405 5.625418 4.792472 5.599443 3.603757 3.979541 0.975514 1.551123 0.000000 3.782273 3.390187 4.608424 4.528247 4.781282 3.454256 5.896278 6.618786 3.884630 3.322090 6.252694 3.397209 4.073559 4.655846 5.864015 6.742477 2.774958 3.128386 2.833143 3.101905 1.926324 0.000000 3.334952 2.738496 4.111465 5.077092 4.288165 2.476600 5.453661 6.090560 4.300252 3.732254 5.939876 3.793213 3.581045 4.170331 6.533797 7.362958 1.838988 2.326594 3.171903 3.133619 2.389197 0.979960 0.000000 4.572259 4.143413 5.326524 5.239070 5.596169 3.865920 6.344795 7.027408 4.697871 4.128255 6.653415 4.206221 4.817853 5.284302 6.438612 7.356581 3.373040 3.810455 3.551056 3.881143 2.582990 0.963545 1.565916 0.000000 4.587306 4.353585 5.545751 3.142139 3.359846 4.650557 4.572576 5.494831 2.539033 2.880446 4.685728 1.533561 2.839777 3.347003 4.482002 5.208493 3.805906 3.351453 3.601569 3.935927 3.306318 2.831818 3.118481 3.552007 0.000000 4.395891 4.042849 5.321466 3.814410 2.423345 4.127174 3.757435 4.656556 3.075590 3.387583 3.988475 2.138933 1.879409 2.406694 5.237232 5.882726 3.335256 2.685114 4.016837 4.123384 3.758932 3.150621 3.133500 3.917895 0.975923 0.000000 4.363219 4.049715 5.314768 3.527069 3.797864 4.180101 4.843552 5.716392 2.915030 2.919753 5.021610 2.051137 3.126557 3.637904 4.865339 5.684260 3.365842 3.127083 3.280709 3.652296 2.747822 1.909243 2.310115 2.579814 0.975427 1.551371 0.000000 7.120871 7.538076 7.875196 2.359009 7.704813 8.932525 9.372648 10.323805 3.327468 3.763823 9.300418 3.812886 7.548379 8.176688 0.963097 1.549727 7.992620 7.861036 4.725826 5.570789 5.037165 6.072054 6.837845 6.524261 4.970071 5.812782 5.223183 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:.2264,2.7758,-1.3381;-.6313,2.6551,-.8942;.2035,3.6177,-1.8031;3.0157,-1.2952,-.4146;-2.2283,-.7274,-1.7961;-2.7578,2.3287,.4072;-4.402,-2.2176,-.0894;-5.3434,-2.0859,-.2448;2.1907,-.7782,-.6155;2.2334,.2531,-.3124;-4.3049,-3.1035,.2766;1.3552,-1.1619,-.1656;-2.3064,-.6683,-.8366;-3.0854,-1.2187,-.5899;4.3847,-2.1722,-.1769;4.8881,-2.5722,-.8944;-1.9432,1.8462,.227;-2.2031,.9867,-.1752;2.09,1.549,.1577;1.5519,2.0969,-.4622;1.5664,1.5272,.9805;.0176,1.0617,2.027;-.7474,1.4731,1.5734;-.0639,1.2609,2.9662;.041,-1.3807,.5939;-.7689,-1.271,.0606;-.0143,-.6991,1.2895;4.9447,-2.1904,.6065; 0.7791784 0.4214609 0.3235295 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= 3.27D-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= 318 317 317 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656940064682 -688.656940065 1 6.864533872192e+02 -2.769017266758e+03 8.177205283512e+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. PT49.300S Tue Aug 1 12:24:06 2023 -19.28869 -19.27509 -19.27367 -19.27275 -19.27198 -19.26649 -19.24984 -19.24861 -19.24518 -1.19570 -1.16999 -1.16346 -1.16229 -1.15479 -1.15077 -1.14384 -1.13496 -1.12772 -0.71287 -0.68893 -0.68765 -0.68512 -0.68482 -0.68240 -0.67787 -0.66434 -0.66058 -0.65727 -0.58011 -0.56728 -0.55570 -0.54201 -0.53765 -0.52912 -0.51615 -0.50945 -0.49271 -0.47067 -0.46903 -0.46706 -0.46454 -0.46055 -0.45217 -0.44703 -0.43974 -0.12749 -0.10333 -0.09812 -0.07768 -0.06945 -0.06372 -0.03717 -0.02567 -0.01747 -0.01387 -0.00871 -0.00422 -0.00261 0.01040 0.01633 0.01995 0.02480 0.03693 0.03911 0.04714 0.05506 0.05858 0.06036 0.06904 0.07278 0.08051 0.08667 0.09773 0.10201 0.10594 0.11162 0.11908 0.12240 0.12437 0.13253 0.13435 0.13979 0.14372 0.15092 0.15254 0.15904 0.16809 0.17374 0.17749 0.19267 0.19317 0.20550 0.21492 0.22865 0.25460 0.26969 0.31554 0.32220 0.33343 0.34565 0.36606 0.37170 0.37708 0.38289 0.39999 0.40563 0.41236 0.41604 0.41786 0.43859 0.46303 0.46709 0.47930 0.48283 0.51243 0.52677 0.53444 0.54328 0.56442 0.78282 0.79067 0.79515 0.81063 0.82329 0.83119 0.83871 0.84532 0.85025 0.85539 0.86639 0.87141 0.88197 0.88570 0.89081 0.90240 0.91504 0.91913 0.93266 0.94347 0.94783 0.96201 0.97132 0.97618 0.98665 0.99283 1.01633 1.08496 1.09823 1.10292 1.11948 1.12064 1.13106 1.14238 1.16151 1.16727 1.17001 1.18221 1.19973 1.20442 1.21105 1.23412 1.25416 1.25944 1.29177 1.30873 1.31555 1.33346 1.34067 1.35078 1.38068 1.38501 1.39470 1.40673 1.42901 1.44837 1.45158 1.45427 1.48573 1.49051 1.51532 1.54376 1.55022 1.55814 1.58139 1.58480 1.61678 1.63540 1.66351 1.69521 1.70721 1.76392 1.81936 1.84336 1.84497 1.88472 1.90102 1.90677 1.91820 1.94627 1.95012 1.97119 2.04851 2.07941 2.12569 2.13440 2.13905 2.15857 2.18658 2.19652 2.21335 2.24407 2.24727 2.25048 2.30111 2.34034 2.38320 2.40109 2.42256 2.42637 2.44413 2.48261 2.51008 2.53988 2.57688 2.59111 2.61044 2.61707 2.64505 2.69764 2.70582 2.73491 2.93615 2.94267 2.94607 2.95051 2.97129 2.98869 2.99659 2.99838 3.00353 3.00554 3.01825 3.02863 3.03428 3.04265 3.07255 3.12141 3.14137 3.15114 3.16779 3.17223 3.18244 3.19255 3.20754 3.21960 3.22626 3.24878 3.47118 3.55049 3.55392 3.55671 3.56380 3.57336 3.58283 3.61165 3.64083 3.72209 3.72688 3.73770 3.74620 3.76183 3.77259 3.77960 3.79681 3.81085 3.81867 4.79513 4.79672 4.84041 4.84758 4.86364 4.86887 4.89505 4.90501 4.98016 5.20569 5.22358 5.23058 5.25642 5.27976 5.31140 5.32936 5.35421 5.48190 5.48493 5.51347 5.52117 5.52736 5.53838 5.56137 5.59527 5.63637 5.72788 49.71190 49.71905 49.74800 49.76594 49.77371 49.77828 49.78563 49.80357 49.82036 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 -0.669467 0.359954 0.322196 0.537416 0.296645 0.320506 -0.624012 0.312381 -0.724734 0.492485 0.307381 0.466558 -0.777269 0.495591 -0.625038 0.314173 -0.701562 0.392995 -0.613389 0.402540 0.331234 -0.704254 0.362117 0.335571 -0.642329 0.385527 0.332338 0.314445 1.00000 -3.0791 -1.7093 0.4455 3.5498 19.5116 -26.9526 -44.5790 -7.9765 1.7687 2.1600 36.8516 -9.6126 -27.2390 -7.9765 1.7687 2.1600 -17.5283 8.8409 21.4174 -31.5782 -174.2562 -11.0532 2.1187 15.5726 -19.1488 0.9705 -212.1409 -788.6365 -239.6336 -148.1181 14.2195 23.1644 -85.5213 14.1798 37.4828 -51.6404 -387.3582 -178.8778 26.3819 -57.6924 -27.1324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-174 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF139 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6569401 RMSD=2.561e-09 Dipole=-1.0900485,0.6486529,-0.5844091 Quadrupole=26.069045,-7.2710003,-18.7980447,4.9145896,8.8506608,0.0894469 PG=C01 [X(H19O9)] 0 -0.2835725441 -2.450728859 1.8566214039 0 -1.0067052393 -2.4043364773 1.206800243 0 -0.4700984139 -3.1797223237 2.4559943065 0 2.9162143466 1.2867747876 0.8571158296 0 -2.5310271125 1.1243750234 1.0345260019 0 -2.7516185375 -2.3037602646 -0.6007032522 0 -4.1491598206 2.282814507 -1.3940936539 0 -5.1078959077 2.205624216 -1.4447023736 0 2.0335653582 0.8392222618 0.9517200868 0 2.0733710919 -0.2328555927 0.8718409911 0 -3.9102151317 3.0734557663 -1.8899821063 0 1.3515400189 1.1412977614 0.2508292292 0 -2.3915851701 0.8731306155 0.1138117652 0 -3.0537720615 1.3784552919 -0.4121793472 0 4.3603242679 2.0674786799 0.7875590085 0 4.7125300348 2.5941523058 1.5133340699 0 -1.9686510755 -1.8123490518 -0.328317227 0 -2.2538372784 -0.8836374633 -0.1726259568 0 1.9525158027 -1.5938380384 0.6396399187 0 1.250579913 -1.9926407952 1.2072685849 0 1.6336979001 -1.7285400832 -0.2724113146 0 0.4010173258 -1.4523369485 -1.7266928509 0 -0.4739059376 -1.74644267 -1.3975545061 0 0.5229038919 -1.8365980432 -2.6018529674 0 0.2640832937 1.2292343753 -0.8269062742 0 -0.6519170688 1.2476791138 -0.4907087356 0 0.3225674722 0.4218667775 -1.3711444286 0 5.0844588902 1.9140282445 0.1714119052 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 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:-.2836,-2.4507,1.8566;-1.0067,-2.4043,1.2068;-.4701,-3.1797,2.456;2.9162,1.2868,.8571;-2.531,1.1244,1.0345;-2.7516,-2.3038,-.6007;-4.1492,2.2828,-1.3941;-5.1079,2.2056,-1.4447;2.0336,.8392,.9517;2.0734,-.2329,.8718;-3.9102,3.0735,-1.89;1.3515,1.1413,.2508;-2.3916,.8731,.1138;-3.0538,1.3785,-.4122;4.3603,2.0675,.7876;4.7125,2.5942,1.5133;-1.9687,-1.8123,-.3283;-2.2538,-.8836,-.1726;1.9525,-1.5938,.6396;1.2506,-1.9926,1.2073;1.6337,-1.7285,-.2724;.401,-1.4523,-1.7267;-.4739,-1.7464,-1.3976;.5229,-1.8366,-2.6019;.2641,1.2292,-.8269;-.6519,1.2477,-.4907;.3226,.4219,-1.3711;5.0845,1.914,.1714; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF139 gas 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 45 576.2090577875 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) -0.0226466647 0.000000 0.973314 0.000000 0.962014 1.565138 0.000000 5.020616 5.397766 5.828647 0.000000 4.302123 3.847732 4.979282 5.452549 0.000000 3.485871 2.514340 3.913572 6.865967 3.804569 0.000000 6.922163 6.213618 7.628760 7.481948 3.139829 4.859965 0.000000 7.473584 6.715800 8.107192 8.398154 3.735763 5.157415 0.963169 0.000000 4.124531 4.452975 4.968208 0.994144 4.574240 5.931808 6.768522 7.655741 0.000000 3.382889 3.783437 4.202714 1.737780 4.803022 5.453215 7.083992 7.929890 1.075786 0.000000 7.596459 6.930125 8.356085 7.572246 3.775424 5.649694 0.963386 1.544618 6.956694 7.373104 0.000000 4.260847 4.364255 5.181924 1.684326 3.960908 5.424891 5.853762 6.762539 1.023551 1.671823 6.000198 0.000000 4.304549 3.722137 5.059995 5.375531 0.964512 3.276094 2.711099 3.403359 4.503909 4.661936 3.341086 3.755220 0.000000 5.242529 4.595769 5.973171 6.104118 1.559094 3.699399 1.726817 2.443305 5.294525 5.525634 2.406330 4.461233 0.985145 0.000000 6.566801 6.998421 7.324601 1.643104 6.959968 8.462549 8.787337 9.728786 2.636166 3.244811 8.751174 3.193536 6.889752 7.542079 0.000000 7.108426 7.601875 7.815745 2.316594 7.406661 9.174542 9.331646 10.263610 3.251468 3.920287 9.282458 3.873107 7.442381 8.093267 0.963423 0.000000 2.832133 1.905879 3.444962 5.905229 3.286024 0.963700 4.760343 5.219701 4.968608 4.502568 5.484483 4.481418 2.754297 3.371313 7.506942 8.212619 0.000000 3.233506 2.402224 3.919614 5.700920 2.359272 1.564540 3.887242 4.394015 4.755441 4.498795 4.620767 4.156732 1.785289 2.411295 7.306037 7.966665 0.983909 0.000000 2.686149 3.120187 3.418074 3.045315 5.258020 4.916434 7.509657 8.284311 2.454332 1.385928 7.909123 2.827245 5.023310 5.916398 4.384594 5.091197 4.044779 4.342530 0.000000 1.727752 2.294522 2.434997 3.694795 4.903690 4.402630 7.362323 8.067750 2.949207 1.971380 7.867153 3.278192 4.761687 5.702135 5.131397 5.754776 3.571271 3.926186 0.986894 0.000000 2.954702 3.101048 3.738460 3.465949 5.214609 4.435048 7.126751 7.893098 2.872594 1.933830 7.510704 2.930762 4.808405 5.625418 4.792472 5.599443 3.603757 3.979541 0.975514 1.551123 0.000000 3.782273 3.390187 4.608424 4.528247 4.781282 3.454256 5.896278 6.618786 3.884630 3.322090 6.252694 3.397209 4.073559 4.655846 5.864015 6.742477 2.774958 3.128386 2.833143 3.101905 1.926324 0.000000 3.334952 2.738496 4.111465 5.077092 4.288165 2.476600 5.453661 6.090560 4.300252 3.732254 5.939876 3.793213 3.581045 4.170331 6.533797 7.362958 1.838988 2.326594 3.171903 3.133619 2.389197 0.979960 0.000000 4.572259 4.143413 5.326524 5.239070 5.596169 3.865920 6.344795 7.027408 4.697871 4.128255 6.653415 4.206221 4.817853 5.284302 6.438612 7.356581 3.373040 3.810455 3.551056 3.881143 2.582990 0.963545 1.565916 0.000000 4.587306 4.353585 5.545751 3.142139 3.359846 4.650557 4.572576 5.494831 2.539033 2.880446 4.685728 1.533561 2.839777 3.347003 4.482002 5.208493 3.805906 3.351453 3.601569 3.935927 3.306318 2.831818 3.118481 3.552007 0.000000 4.395891 4.042849 5.321466 3.814410 2.423345 4.127174 3.757435 4.656556 3.075590 3.387583 3.988475 2.138933 1.879409 2.406694 5.237232 5.882726 3.335256 2.685114 4.016837 4.123384 3.758932 3.150621 3.133500 3.917895 0.975923 0.000000 4.363219 4.049715 5.314768 3.527069 3.797864 4.180101 4.843552 5.716392 2.915030 2.919753 5.021610 2.051137 3.126557 3.637904 4.865339 5.684260 3.365842 3.127083 3.280709 3.652296 2.747822 1.909243 2.310115 2.579814 0.975427 1.551371 0.000000 7.120871 7.538076 7.875196 2.359009 7.704813 8.932525 9.372648 10.323805 3.327468 3.763823 9.300418 3.812886 7.548379 8.176688 0.963097 1.549727 7.992620 7.861036 4.725826 5.570789 5.037165 6.072054 6.837845 6.524261 4.970071 5.812782 5.223183 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:.2264,2.7758,-1.3381;-.6313,2.6551,-.8942;.2035,3.6177,-1.8031;3.0157,-1.2952,-.4146;-2.2283,-.7274,-1.7961;-2.7578,2.3287,.4072;-4.402,-2.2176,-.0894;-5.3434,-2.0859,-.2448;2.1907,-.7782,-.6155;2.2334,.2531,-.3124;-4.3049,-3.1035,.2766;1.3552,-1.1619,-.1656;-2.3064,-.6683,-.8366;-3.0854,-1.2187,-.5899;4.3847,-2.1722,-.1769;4.8881,-2.5722,-.8944;-1.9432,1.8462,.227;-2.2031,.9867,-.1752;2.09,1.549,.1577;1.5519,2.0969,-.4622;1.5664,1.5272,.9805;.0176,1.0617,2.027;-.7474,1.4731,1.5734;-.0639,1.2609,2.9662;.041,-1.3807,.5939;-.7689,-1.271,.0606;-.0143,-.6991,1.2895;4.9447,-2.1904,.6065; 0.7791784 0.4214609 0.3235295 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= 3.27D-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= 318 317 317 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656940064682 -688.656940065 1 6.864533872192e+02 -2.769017266758e+03 8.177205283512e+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. PT1424.800S Tue Aug 1 12:27:29 2023 -19.28869 -19.27509 -19.27367 -19.27275 -19.27198 -19.26649 -19.24984 -19.24861 -19.24518 -1.19570 -1.16999 -1.16346 -1.16229 -1.15479 -1.15077 -1.14384 -1.13496 -1.12772 -0.71287 -0.68893 -0.68765 -0.68512 -0.68482 -0.68240 -0.67787 -0.66434 -0.66058 -0.65727 -0.58011 -0.56728 -0.55570 -0.54201 -0.53765 -0.52912 -0.51615 -0.50945 -0.49271 -0.47067 -0.46903 -0.46706 -0.46454 -0.46055 -0.45217 -0.44703 -0.43974 -0.12749 -0.10333 -0.09812 -0.07768 -0.06945 -0.06372 -0.03717 -0.02567 -0.01747 -0.01387 -0.00871 -0.00422 -0.00261 0.01040 0.01633 0.01995 0.02480 0.03693 0.03911 0.04714 0.05506 0.05858 0.06036 0.06904 0.07278 0.08051 0.08667 0.09773 0.10201 0.10594 0.11162 0.11908 0.12240 0.12437 0.13253 0.13435 0.13979 0.14372 0.15092 0.15254 0.15904 0.16809 0.17374 0.17749 0.19267 0.19317 0.20550 0.21492 0.22865 0.25460 0.26969 0.31554 0.32220 0.33343 0.34565 0.36606 0.37170 0.37708 0.38289 0.39999 0.40563 0.41236 0.41604 0.41786 0.43859 0.46303 0.46709 0.47930 0.48283 0.51243 0.52677 0.53444 0.54328 0.56442 0.78282 0.79067 0.79515 0.81063 0.82329 0.83119 0.83871 0.84532 0.85025 0.85539 0.86639 0.87141 0.88197 0.88570 0.89081 0.90240 0.91504 0.91913 0.93266 0.94347 0.94783 0.96201 0.97132 0.97618 0.98665 0.99283 1.01633 1.08496 1.09823 1.10292 1.11948 1.12064 1.13106 1.14238 1.16151 1.16727 1.17001 1.18221 1.19973 1.20442 1.21105 1.23412 1.25416 1.25944 1.29177 1.30873 1.31555 1.33346 1.34067 1.35078 1.38068 1.38501 1.39470 1.40673 1.42901 1.44837 1.45158 1.45427 1.48573 1.49051 1.51532 1.54376 1.55022 1.55814 1.58139 1.58480 1.61678 1.63540 1.66351 1.69521 1.70721 1.76392 1.81936 1.84336 1.84497 1.88472 1.90102 1.90677 1.91820 1.94627 1.95012 1.97119 2.04851 2.07941 2.12569 2.13440 2.13905 2.15857 2.18658 2.19652 2.21335 2.24407 2.24727 2.25048 2.30111 2.34034 2.38320 2.40109 2.42256 2.42637 2.44413 2.48261 2.51008 2.53988 2.57688 2.59111 2.61044 2.61707 2.64505 2.69764 2.70582 2.73491 2.93615 2.94267 2.94607 2.95051 2.97129 2.98869 2.99659 2.99838 3.00353 3.00554 3.01825 3.02863 3.03428 3.04265 3.07255 3.12141 3.14137 3.15114 3.16779 3.17223 3.18244 3.19255 3.20754 3.21960 3.22626 3.24878 3.47118 3.55049 3.55392 3.55671 3.56380 3.57336 3.58283 3.61165 3.64083 3.72209 3.72688 3.73770 3.74620 3.76183 3.77259 3.77960 3.79681 3.81085 3.81867 4.79513 4.79672 4.84041 4.84758 4.86364 4.86887 4.89505 4.90501 4.98016 5.20569 5.22358 5.23058 5.25642 5.27976 5.31140 5.32936 5.35421 5.48190 5.48493 5.51347 5.52117 5.52736 5.53838 5.56137 5.59527 5.63637 5.72788 49.71190 49.71905 49.74800 49.76594 49.77371 49.77828 49.78563 49.80357 49.82036 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 -0.669467 0.359954 0.322196 0.537416 0.296645 0.320506 -0.624012 0.312381 -0.724734 0.492485 0.307381 0.466558 -0.777269 0.495591 -0.625038 0.314173 -0.701562 0.392995 -0.613389 0.402540 0.331234 -0.704254 0.362117 0.335571 -0.642329 0.385527 0.332338 0.314445 1.00000 -3.0791 -1.7093 0.4455 3.5498 19.5116 -26.9526 -44.5790 -7.9765 1.7687 2.1600 36.8516 -9.6126 -27.2390 -7.9765 1.7687 2.1600 -17.5283 8.8409 21.4174 -31.5782 -174.2562 -11.0532 2.1187 15.5726 -19.1488 0.9705 -212.1409 -788.6365 -239.6336 -148.1181 14.2195 23.1644 -85.5213 14.1798 37.4828 -51.6404 -387.3582 -178.8778 26.3819 -57.6924 -27.1324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-174 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF139 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6569401 RMSD=2.561e-09 Dipole=-1.0900485,0.6486529,-0.5844091 Quadrupole=26.069045,-7.2710003,-18.7980447,4.9145896,8.8506608,0.0894469 PG=C01 [X(H19O9)] 0 -0.2835725441 -2.450728859 1.8566214039 0 -1.0067052393 -2.4043364773 1.206800243 0 -0.4700984139 -3.1797223237 2.4559943065 0 2.9162143466 1.2867747876 0.8571158296 0 -2.5310271125 1.1243750234 1.0345260019 0 -2.7516185375 -2.3037602646 -0.6007032522 0 -4.1491598206 2.282814507 -1.3940936539 0 -5.1078959077 2.205624216 -1.4447023736 0 2.0335653582 0.8392222618 0.9517200868 0 2.0733710919 -0.2328555927 0.8718409911 0 -3.9102151317 3.0734557663 -1.8899821063 0 1.3515400189 1.1412977614 0.2508292292 0 -2.3915851701 0.8731306155 0.1138117652 0 -3.0537720615 1.3784552919 -0.4121793472 0 4.3603242679 2.0674786799 0.7875590085 0 4.7125300348 2.5941523058 1.5133340699 0 -1.9686510755 -1.8123490518 -0.328317227 0 -2.2538372784 -0.8836374633 -0.1726259568 0 1.9525158027 -1.5938380384 0.6396399187 0 1.250579913 -1.9926407952 1.2072685849 0 1.6336979001 -1.7285400832 -0.2724113146 0 0.4010173258 -1.4523369485 -1.7266928509 0 -0.4739059376 -1.74644267 -1.3975545061 0 0.5229038919 -1.8365980432 -2.6018529674 0 0.2640832937 1.2292343753 -0.8269062742 0 -0.6519170688 1.2476791138 -0.4907087356 0 0.3225674722 0.4218667775 -1.3711444286 0 5.0844588902 1.9140282445 0.1714119052 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 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:-.2836,-2.4507,1.8566;-1.0067,-2.4043,1.2068;-.4701,-3.1797,2.456;2.9162,1.2868,.8571;-2.531,1.1244,1.0345;-2.7516,-2.3038,-.6007;-4.1492,2.2828,-1.3941;-5.1079,2.2056,-1.4447;2.0336,.8392,.9517;2.0734,-.2329,.8718;-3.9102,3.0735,-1.89;1.3515,1.1413,.2508;-2.3916,.8731,.1138;-3.0538,1.3785,-.4122;4.3603,2.0675,.7876;4.7125,2.5942,1.5133;-1.9687,-1.8123,-.3283;-2.2538,-.8836,-.1726;1.9525,-1.5938,.6396;1.2506,-1.9926,1.2073;1.6337,-1.7285,-.2724;.401,-1.4523,-1.7267;-.4739,-1.7464,-1.3976;.5229,-1.8366,-2.6019;.2641,1.2292,-.8269;-.6519,1.2477,-.4907;.3226,.4219,-1.3711;5.0845,1.914,.1714; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF139 gas 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 45 576.2090577875 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) -0.0226466647 0.000000 0.973314 0.000000 0.962014 1.565138 0.000000 5.020616 5.397766 5.828647 0.000000 4.302123 3.847732 4.979282 5.452549 0.000000 3.485871 2.514340 3.913572 6.865967 3.804569 0.000000 6.922163 6.213618 7.628760 7.481948 3.139829 4.859965 0.000000 7.473584 6.715800 8.107192 8.398154 3.735763 5.157415 0.963169 0.000000 4.124531 4.452975 4.968208 0.994144 4.574240 5.931808 6.768522 7.655741 0.000000 3.382889 3.783437 4.202714 1.737780 4.803022 5.453215 7.083992 7.929890 1.075786 0.000000 7.596459 6.930125 8.356085 7.572246 3.775424 5.649694 0.963386 1.544618 6.956694 7.373104 0.000000 4.260847 4.364255 5.181924 1.684326 3.960908 5.424891 5.853762 6.762539 1.023551 1.671823 6.000198 0.000000 4.304549 3.722137 5.059995 5.375531 0.964512 3.276094 2.711099 3.403359 4.503909 4.661936 3.341086 3.755220 0.000000 5.242529 4.595769 5.973171 6.104118 1.559094 3.699399 1.726817 2.443305 5.294525 5.525634 2.406330 4.461233 0.985145 0.000000 6.566801 6.998421 7.324601 1.643104 6.959968 8.462549 8.787337 9.728786 2.636166 3.244811 8.751174 3.193536 6.889752 7.542079 0.000000 7.108426 7.601875 7.815745 2.316594 7.406661 9.174542 9.331646 10.263610 3.251468 3.920287 9.282458 3.873107 7.442381 8.093267 0.963423 0.000000 2.832133 1.905879 3.444962 5.905229 3.286024 0.963700 4.760343 5.219701 4.968608 4.502568 5.484483 4.481418 2.754297 3.371313 7.506942 8.212619 0.000000 3.233506 2.402224 3.919614 5.700920 2.359272 1.564540 3.887242 4.394015 4.755441 4.498795 4.620767 4.156732 1.785289 2.411295 7.306037 7.966665 0.983909 0.000000 2.686149 3.120187 3.418074 3.045315 5.258020 4.916434 7.509657 8.284311 2.454332 1.385928 7.909123 2.827245 5.023310 5.916398 4.384594 5.091197 4.044779 4.342530 0.000000 1.727752 2.294522 2.434997 3.694795 4.903690 4.402630 7.362323 8.067750 2.949207 1.971380 7.867153 3.278192 4.761687 5.702135 5.131397 5.754776 3.571271 3.926186 0.986894 0.000000 2.954702 3.101048 3.738460 3.465949 5.214609 4.435048 7.126751 7.893098 2.872594 1.933830 7.510704 2.930762 4.808405 5.625418 4.792472 5.599443 3.603757 3.979541 0.975514 1.551123 0.000000 3.782273 3.390187 4.608424 4.528247 4.781282 3.454256 5.896278 6.618786 3.884630 3.322090 6.252694 3.397209 4.073559 4.655846 5.864015 6.742477 2.774958 3.128386 2.833143 3.101905 1.926324 0.000000 3.334952 2.738496 4.111465 5.077092 4.288165 2.476600 5.453661 6.090560 4.300252 3.732254 5.939876 3.793213 3.581045 4.170331 6.533797 7.362958 1.838988 2.326594 3.171903 3.133619 2.389197 0.979960 0.000000 4.572259 4.143413 5.326524 5.239070 5.596169 3.865920 6.344795 7.027408 4.697871 4.128255 6.653415 4.206221 4.817853 5.284302 6.438612 7.356581 3.373040 3.810455 3.551056 3.881143 2.582990 0.963545 1.565916 0.000000 4.587306 4.353585 5.545751 3.142139 3.359846 4.650557 4.572576 5.494831 2.539033 2.880446 4.685728 1.533561 2.839777 3.347003 4.482002 5.208493 3.805906 3.351453 3.601569 3.935927 3.306318 2.831818 3.118481 3.552007 0.000000 4.395891 4.042849 5.321466 3.814410 2.423345 4.127174 3.757435 4.656556 3.075590 3.387583 3.988475 2.138933 1.879409 2.406694 5.237232 5.882726 3.335256 2.685114 4.016837 4.123384 3.758932 3.150621 3.133500 3.917895 0.975923 0.000000 4.363219 4.049715 5.314768 3.527069 3.797864 4.180101 4.843552 5.716392 2.915030 2.919753 5.021610 2.051137 3.126557 3.637904 4.865339 5.684260 3.365842 3.127083 3.280709 3.652296 2.747822 1.909243 2.310115 2.579814 0.975427 1.551371 0.000000 7.120871 7.538076 7.875196 2.359009 7.704813 8.932525 9.372648 10.323805 3.327468 3.763823 9.300418 3.812886 7.548379 8.176688 0.963097 1.549727 7.992620 7.861036 4.725826 5.570789 5.037165 6.072054 6.837845 6.524261 4.970071 5.812782 5.223183 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:.2264,2.7758,-1.3381;-.6313,2.6551,-.8942;.2035,3.6177,-1.8031;3.0157,-1.2952,-.4146;-2.2283,-.7274,-1.7961;-2.7578,2.3287,.4072;-4.402,-2.2176,-.0894;-5.3434,-2.0859,-.2448;2.1907,-.7782,-.6155;2.2334,.2531,-.3124;-4.3049,-3.1035,.2766;1.3552,-1.1619,-.1656;-2.3064,-.6683,-.8366;-3.0854,-1.2187,-.5899;4.3847,-2.1722,-.1769;4.8881,-2.5722,-.8944;-1.9432,1.8462,.227;-2.2031,.9867,-.1752;2.09,1.549,.1577;1.5519,2.0969,-.4622;1.5664,1.5272,.9805;.0176,1.0617,2.027;-.7474,1.4731,1.5734;-.0639,1.2609,2.9662;.041,-1.3807,.5939;-.7689,-1.271,.0606;-.0143,-.6991,1.2895;4.9447,-2.1904,.6065; 0.7791784 0.4214609 0.3235295 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.94D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 556 556 556 556 556 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.664759923021 -688.683861028066 -0.019101105046 -688.683955065845 -0.000094037779 -688.684007024153 -0.000051958308 -688.684019565368 -0.000012541215 -688.684019731171 -0.000000165803 -688.684019788482 -0.000000057312 -688.684019790277 -0.000000001794 -688.684019790332 -0.000000000055 -688.684019790 9 6.863820305681e+02 -2.769028435612e+03 8.177759741310e+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. PT1130.800S Tue Aug 1 12:29:50 2023 -19.28954 -19.27537 -19.27266 -19.27202 -19.27061 -19.26546 -19.25096 -19.24945 -19.24512 -1.19561 -1.16838 -1.16236 -1.16079 -1.15313 -1.14901 -1.14328 -1.13420 -1.12679 -0.71253 -0.68754 -0.68695 -0.68436 -0.68330 -0.68052 -0.67601 -0.66364 -0.65970 -0.65685 -0.57995 -0.56741 -0.55548 -0.54183 -0.53812 -0.52893 -0.51659 -0.51014 -0.49412 -0.47046 -0.46863 -0.46825 -0.46464 -0.46016 -0.45383 -0.44849 -0.44050 -0.12803 -0.10399 -0.09866 -0.07835 -0.06992 -0.06483 -0.03829 -0.02715 -0.01951 -0.01452 -0.00980 -0.00486 -0.00286 0.00961 0.01582 0.01879 0.02422 0.03507 0.03816 0.04535 0.05332 0.05644 0.05839 0.06787 0.07097 0.07706 0.08554 0.09444 0.09969 0.10287 0.10706 0.11456 0.11720 0.12090 0.12912 0.13221 0.13759 0.14029 0.14665 0.14818 0.15136 0.16374 0.16680 0.17322 0.18544 0.18862 0.20280 0.20659 0.22223 0.23877 0.26011 0.29882 0.30711 0.31374 0.32022 0.34565 0.35217 0.35803 0.36451 0.36796 0.37099 0.37543 0.38774 0.39315 0.39415 0.41336 0.41993 0.42149 0.43497 0.44370 0.45358 0.45898 0.47485 0.48652 0.50034 0.50099 0.50201 0.51105 0.52069 0.53100 0.54053 0.56611 0.57437 0.58464 0.59566 0.60387 0.60591 0.60945 0.61902 0.62900 0.64558 0.65502 0.65745 0.66573 0.67377 0.68959 0.69407 0.71710 0.72827 0.73148 0.73746 0.74807 0.75033 0.76351 0.76466 0.77918 0.78208 0.78359 0.79646 0.80869 0.81351 0.82969 0.83569 0.84441 0.84633 0.85553 0.86016 0.86838 0.87798 0.88452 0.88950 0.89515 0.90038 0.90204 0.90833 0.92405 0.93170 0.93813 0.94981 0.95159 0.95952 0.96482 0.98986 0.99600 0.99880 1.00167 1.00779 1.01819 1.02823 1.03081 1.03617 1.04392 1.05151 1.05424 1.06239 1.07561 1.08747 1.09277 1.11192 1.12277 1.12301 1.13516 1.15500 1.15860 1.16383 1.17736 1.18547 1.19785 1.21143 1.21221 1.22322 1.23475 1.24608 1.26466 1.26549 1.29158 1.29596 1.30842 1.34195 1.34343 1.36114 1.36729 1.37477 1.38627 1.39193 1.39780 1.40214 1.42220 1.43260 1.43953 1.45107 1.45565 1.47439 1.48928 1.49946 1.52184 1.55787 1.56327 1.58929 1.60228 1.60469 1.64396 1.65938 1.69461 1.71386 1.72589 1.73272 1.80064 1.84509 1.88040 1.89302 1.90752 1.96997 1.97669 1.98645 2.04629 2.05671 2.08719 2.09340 2.10252 2.12726 2.19387 2.55154 2.56010 2.57163 2.58642 2.59715 2.60574 2.62751 2.63345 2.64684 2.65504 2.66893 2.69761 2.74259 2.77567 2.78156 2.80896 2.83957 2.86864 2.89014 2.91245 2.92270 2.94936 2.96800 3.02832 3.04440 3.07416 3.09029 3.09779 3.09932 3.10999 3.11984 3.13924 3.14416 3.15086 3.15542 3.16482 3.18898 3.19817 3.20131 3.20500 3.21403 3.22045 3.22803 3.24742 3.25877 3.27115 3.27306 3.28391 3.30491 3.31325 3.32611 3.33139 3.33883 3.34142 3.35543 3.36319 3.38399 3.40264 3.41287 3.42526 3.43956 3.44749 3.46897 3.49974 3.55811 3.56127 3.63088 3.66425 3.68266 3.74208 3.74833 3.80186 3.81088 3.81707 3.81940 3.85720 3.86773 3.87091 3.88117 3.88683 3.89995 3.92448 3.94520 3.96979 3.98982 4.01961 4.02101 4.04618 4.05709 4.07660 4.09835 4.10444 4.12942 4.14708 4.18723 4.19195 4.21616 4.23518 4.23703 4.27134 4.27782 4.30588 4.43995 4.44196 4.47308 4.49694 4.50496 4.51479 4.53568 4.59451 4.62254 4.64789 4.65506 4.66614 4.68423 4.70710 4.72163 4.72787 4.75209 4.76643 4.80138 4.86135 4.87724 4.93555 4.96105 4.96976 4.98091 4.99019 5.01013 5.02939 5.03519 5.04068 5.05170 5.06637 5.07723 5.08909 5.09082 5.09780 5.10019 5.10579 5.11641 5.12264 5.12867 5.14252 5.15919 5.18699 5.20929 5.21481 5.22510 5.23071 5.24441 5.26393 5.27207 5.29129 5.29926 5.31791 5.32040 5.32510 5.32748 5.34267 5.35126 5.36193 5.37738 5.39349 5.39989 5.41700 5.42864 5.44219 5.44454 5.44591 5.44870 5.45390 5.46698 5.47815 5.48549 5.50323 5.51135 5.56671 5.58260 5.59853 5.60260 5.62768 5.63726 5.63891 5.65012 5.65320 5.67361 5.68435 5.68709 5.70340 5.71575 5.77001 6.55566 6.64296 6.80625 6.82863 6.83529 6.84682 6.85743 6.86624 6.86964 6.87764 6.88041 6.88504 6.89087 6.90623 6.92655 6.94303 6.97451 6.98709 7.02509 14.19287 14.19529 14.20972 14.21129 14.22927 14.23233 14.24123 14.24328 14.25642 14.26073 14.27722 14.28027 14.29022 14.29473 14.30337 14.31207 14.31531 14.31666 14.31970 14.33619 14.34730 14.34942 14.35193 14.35943 14.37587 14.38016 14.42009 14.52982 14.53352 14.53443 14.54089 14.54316 14.55656 14.56376 14.57757 14.70664 14.76284 14.91565 14.91798 14.92515 14.93433 14.94841 14.95312 14.95572 14.96005 49.83836 49.84289 49.86177 49.87002 49.88119 49.88916 49.92493 49.94506 49.96709 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 -0.626209 0.364689 0.262155 0.510392 0.262726 0.275534 -0.506577 0.255829 -0.811940 0.608166 0.249565 0.552664 -0.749692 0.490337 -0.498696 0.252538 -0.693982 0.441488 -0.683719 0.422932 0.320680 -0.641204 0.375836 0.290452 -0.709389 0.400347 0.334829 0.250252 1.00000 -2.7780 -1.7556 0.3825 3.3085 18.4021 -27.1792 -44.3411 -7.7601 1.5961 2.0289 36.1081 -9.4731 -26.6350 -7.7601 1.5961 2.0289 -15.8730 7.9300 20.7488 -29.3876 -168.8940 -10.9273 2.9694 15.2742 -18.6701 0.8713 -260.8754 -794.4328 -238.6754 -146.2784 14.0253 21.3545 -84.6318 14.0584 36.4939 -63.8388 -386.6932 -179.0322 26.6650 -58.0138 -26.5850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-174 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF139 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6840198 RMSD=7.490e-09 Dipole=-0.9794271,0.668977,-0.5361646 Quadrupole=25.4963515,-7.1864666,-18.3098849,4.8058828,8.7523325,0.0380655 PG=C01 [X(H19O9)] 0 -0.2835725441 -2.450728859 1.8566214039 0 -1.0067052393 -2.4043364773 1.206800243 0 -0.4700984139 -3.1797223237 2.4559943065 0 2.9162143466 1.2867747876 0.8571158296 0 -2.5310271125 1.1243750234 1.0345260019 0 -2.7516185375 -2.3037602646 -0.6007032522 0 -4.1491598206 2.282814507 -1.3940936539 0 -5.1078959077 2.205624216 -1.4447023736 0 2.0335653582 0.8392222618 0.9517200868 0 2.0733710919 -0.2328555927 0.8718409911 0 -3.9102151317 3.0734557663 -1.8899821063 0 1.3515400189 1.1412977614 0.2508292292 0 -2.3915851701 0.8731306155 0.1138117652 0 -3.0537720615 1.3784552919 -0.4121793472 0 4.3603242679 2.0674786799 0.7875590085 0 4.7125300348 2.5941523058 1.5133340699 0 -1.9686510755 -1.8123490518 -0.328317227 0 -2.2538372784 -0.8836374633 -0.1726259568 0 1.9525158027 -1.5938380384 0.6396399187 0 1.250579913 -1.9926407952 1.2072685849 0 1.6336979001 -1.7285400832 -0.2724113146 0 0.4010173258 -1.4523369485 -1.7266928509 0 -0.4739059376 -1.74644267 -1.3975545061 0 0.5229038919 -1.8365980432 -2.6018529674 0 0.2640832937 1.2292343753 -0.8269062742 0 -0.6519170688 1.2476791138 -0.4907087356 0 0.3225674722 0.4218667775 -1.3711444286 0 5.0844588902 1.9140282445 0.1714119052