Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization acidity/ CONF43 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2503,-1.6153,-.5306;-2.5847,-1.7954,-.8719;-1.0647,-1.9455,.8355;-.4366,-2.4622,-1.3114;-.8357,-.2159,-.6868;-1.2078,.2646,-1.4513;1.0404,3.2005,1.5852;.6044,.8139,2.0362;1.6211,-2.474,-.9981;1.8182,.5848,-.7005;1.8865,.7254,.2666;-1.5649,1.8726,-2.3628;-.7294,2.3547,-2.1632;.906,.2416,-.7973;-2.2078,2.2506,-1.7603;1.5669,.7174,2.0772;1.7013,-.2522,2.1717;.2487,3.6001,1.2147;-.4294,2.9171,1.3478;2.4842,-2.1983,-.6663;2.4773,-1.2354,-.8028;.7498,3.0793,-1.5588;.5654,3.4104,-.663;1.2938,2.2879,-1.3993;-1.2582,1.2476,1.4341;-1.8628,.7461,1.9836;-1.1375,.6961,.6118;1.6443,-2.0189,1.9929;.7108,-2.1411,1.7818;2.0809,-2.1717,1.1308; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229299/Gau-14484.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229299/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #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 acidity/ CONF43 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 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 -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 -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 R31 R32 1 1 1 1 5 5 5 6 7 8 9 10 10 10 10 11 12 12 13 16 17 18 18 19 20 20 22 22 25 25 28 28 2 3 4 5 6 14 27 12 18 16 20 11 14 21 24 16 13 15 22 17 28 19 23 25 21 30 23 24 26 27 29 30 1.3891 1.4177 1.4104 1.4678 0.9766 1.8042 1.6153 1.8826 0.9611 0.9682 0.9649 0.9796 0.9794 1.9386 1.9141 1.8386 0.9851 0.9587 1.7545 0.9834 1.7766 0.9716 1.9136 1.8659 0.9725 1.842 0.9727 0.9736 0.9586 0.9974 0.9649 0.9784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 6 6 14 5 11 11 11 14 14 21 10 6 6 13 8 8 11 7 7 19 18 9 9 21 10 13 13 23 10 19 19 26 17 17 29 20 1 1 1 1 1 1 5 5 5 5 5 5 6 10 10 10 10 10 10 11 12 12 12 16 16 16 18 18 18 19 20 20 20 21 22 22 22 24 25 25 25 28 28 28 30 3 4 5 4 5 5 6 14 27 14 27 27 12 14 21 24 21 24 24 16 13 15 15 11 17 17 19 23 23 25 21 30 30 20 23 24 24 22 26 27 27 29 30 30 28 109.4096 109.8999 111.6422 108.5432 106.718 110.5269 116.404 121.395 113.5779 101.2479 106.2857 94.9577 150.6344 102.2898 99.3941 104.5834 88.9947 91.1754 155.4063 163.6175 99.1501 99.1869 104.3784 97.5089 103.7817 94.3098 103.2866 101.5851 100.3899 160.955 103.1974 98.2709 96.9597 157.6078 107.336 101.0614 103.3988 159.425 140.7783 113.7556 105.048 100.3152 103.28 102.6595 163.6656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 5 16 18 5 12 5 16 18 5 13 14 17 23 27 13 14 17 23 27 22 10 28 22 25 22 10 28 22 25 3 7 2 1 11 3 7 2 1 11 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.4401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.5635 165.5747 167.2627 176.2832 183.6186 176.6632 176.1439 186.6798 181.5465 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 3 3 3 4 4 4 1 14 27 1 1 1 6 6 6 27 27 27 1 1 6 6 14 14 5 5 14 21 24 11 14 24 11 14 21 10 10 6 6 15 15 8 8 11 11 7 23 7 7 19 19 18 18 9 30 9 21 13 23 17 29 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 19 19 20 20 20 20 22 22 28 28 5 5 5 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 25 25 25 25 25 25 12 12 11 11 11 21 21 21 24 24 24 16 16 22 22 22 22 28 28 28 28 19 19 22 22 22 22 25 25 21 21 30 30 24 24 30 30 6 14 27 6 14 27 6 14 27 12 12 12 11 21 24 11 21 24 11 21 24 19 26 19 26 19 26 13 15 16 16 16 20 20 20 22 22 22 8 17 23 24 23 24 29 30 29 30 25 25 13 24 13 24 26 27 10 10 28 28 10 10 20 20 -37.7239 -161.6499 86.2137 -157.2274 78.8466 -33.2897 84.9311 -38.9949 -151.1312 165.2243 -61.008 37.613 -89.6604 10.1289 165.6972 136.6841 -123.5266 32.0417 29.7142 129.5035 -74.9282 168.6265 -15.5415 -61.1081 114.7239 41.8824 -142.2857 38.3642 -67.9464 11.2831 -79.7392 105.778 66.824 -35.4671 -126.0951 -63.5113 39.5107 129.6633 -37.3881 67.1426 -81.726 25.0015 18.6201 125.3476 9.8532 114.0963 -87.493 16.75 -40.5781 64.0819 130.183 27.294 25.4465 -77.4424 138.3594 -50.5863 51.9231 -48.2999 -47.0802 57.407 -56.4946 54.5244 -65.1703 38.8096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1072.4361125501 30 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= 388 RedAO= T EigKep= 1.39D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 28 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00196 0.00299 0.00405 0.00581 0.00632 0.00701 0.00808 0.00960 0.01006 0.01315 0.01564 0.01597 0.01812 0.02077 0.02342 0.02617 0.02780 0.03027 0.03334 0.03502 0.03663 0.03749 0.04351 0.04610 0.04872 0.05185 0.05411 0.05748 0.05800 0.05971 0.06282 0.06522 0.06619 0.06758 0.06985 0.07264 0.07633 0.07969 0.08536 0.08716 0.08922 0.09213 0.09241 0.09527 0.10013 0.10345 0.10442 0.11172 0.11729 0.12184 0.12902 0.13141 0.14390 0.15164 0.17841 0.18982 0.19433 0.25045 0.25988 0.27188 0.32818 0.36689 0.42024 0.43492 0.45996 0.47150 0.48421 0.48831 0.49299 0.49836 0.50968 0.51428 0.51976 0.52237 0.52692 0.52729 0.54192 0.54977 0.55708 0.55838 0.56666 0.63232 1.42695 -4.84178821e-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 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.64282 2.70910 2.69515 2.76612 1.84546 3.36023 3.10474 3.55979 1.82620 1.84108 1.83615 1.85115 1.86073 3.67955 3.56500 3.55347 1.86727 1.81591 3.33776 1.85937 3.44570 1.84226 3.61492 3.54959 1.84255 3.52736 1.84493 1.84980 1.81671 1.89022 1.83574 1.85247 1.92038 1.91435 1.94971 1.88204 1.86062 1.93492 2.01281 2.08937 1.95239 1.80138 1.91149 1.65981 2.65993 1.78279 1.76110 1.81633 1.55073 1.60288 2.69269 2.82388 1.73562 1.97511 1.84133 1.73609 1.79813 1.62774 1.79590 1.83494 1.77213 2.75712 1.79875 1.70024 1.70785 2.71625 1.94131 1.75690 1.79139 2.76800 2.45597 1.95705 1.83893 1.77912 1.83447 1.79095 2.82256 2.98211 2.98641 2.81975 2.89784 3.03308 3.10066 3.12658 3.08597 3.28401 3.15763 -0.60836 -2.77497 1.59128 -2.70673 1.40985 -0.50708 1.53256 -0.63405 -2.55098 3.12597 -0.84634 0.90555 -1.58975 0.18020 2.87538 2.38880 -2.12443 0.57075 0.45736 2.22731 -1.36070 2.92425 -0.38764 -1.07591 1.89539 0.76143 -2.55046 0.31991 -1.62543 0.12817 -1.46318 1.78684 1.16778 -0.61506 -2.21812 -1.11332 0.68449 2.27565 -0.55771 1.25378 -1.28553 0.57603 0.73733 2.59889 0.21867 2.04447 -1.51328 0.31252 -0.64885 1.24778 2.19952 0.41274 0.36440 -1.42238 2.46658 -0.99615 0.92946 -0.80786 -0.84446 0.97695 -1.05958 0.94448 -1.15021 0.70431 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 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 -0.00001 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 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 0.00004 -0.00002 0.00002 0.00001 0.00011 -0.00024 -0.00025 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00013 -0.00020 -0.00004 -0.00002 -0.00000 0.00006 -0.00002 0.00005 0.00002 -0.00002 -0.00045 0.00000 0.00006 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00007 -0.00011 0.00021 -0.00010 0.00000 0.00004 0.00014 0.00006 0.00013 0.00003 -0.00024 -0.00015 0.00008 0.00015 -0.00001 0.00008 0.00002 0.00004 0.00002 0.00015 0.00018 0.00008 -0.00002 -0.00010 0.00004 0.00003 0.00005 -0.00011 0.00002 -0.00019 0.00012 -0.00007 -0.00003 0.00002 -0.00003 0.00005 0.00005 0.00002 0.00015 0.00002 -0.00002 0.00002 0.00003 -0.00005 -0.00000 -0.00004 0.00002 -0.00020 0.00001 0.00013 -0.00020 0.00002 0.00013 -0.00017 0.00004 0.00016 0.00054 0.00038 0.00028 -0.00009 0.00006 -0.00017 0.00011 0.00026 0.00003 -0.00008 0.00007 -0.00016 -0.00004 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3.55914 1.82619 1.84107 1.83614 1.85116 1.86073 3.67946 3.56485 3.55318 1.86727 1.81591 3.33776 1.85936 3.44578 1.84228 3.61492 3.54922 1.84255 3.52727 1.84492 1.84981 1.81671 1.89026 1.83573 1.85248 1.92038 1.91436 1.94970 1.88205 1.86062 1.93490 2.01278 2.08932 1.95245 1.80133 1.91171 1.65966 2.65990 1.78278 1.76131 1.81638 1.55088 1.60290 2.69238 2.82372 1.73573 1.97531 1.84131 1.73626 1.79817 1.62773 1.79591 1.83514 1.77221 2.75727 1.79871 1.70007 1.70783 2.71625 1.94135 1.75673 1.79140 2.76776 2.45611 1.95697 1.83890 1.77909 1.83447 1.79099 2.82258 2.98218 2.98659 2.81975 2.89790 3.03328 3.10066 3.12658 3.08601 3.28407 3.15753 -0.60858 -2.77504 1.59139 -2.70695 1.40978 -0.50698 1.53234 -0.63412 -2.55088 3.12644 -0.84600 0.90577 -1.58987 0.18032 2.87520 2.38886 -2.12414 0.57074 0.45722 2.22741 -1.36089 2.92399 -0.38789 -1.07603 1.89528 0.76125 -2.55063 0.31953 -1.62592 0.12877 -1.46279 1.78747 1.16770 -0.61517 -2.21858 -1.11316 0.68465 2.27618 -0.55819 1.25336 -1.28512 0.57640 0.73802 2.59953 0.21877 2.04460 -1.51335 0.31248 -0.64929 1.24758 2.19936 0.41276 0.36416 -1.42244 2.46695 -0.99565 0.92950 -0.80764 -0.84454 0.97680 -1.05989 0.94415 -1.15012 0.70439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001042 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.408202e-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 R31 R32 1 1 1 1 5 5 5 6 7 8 9 10 10 10 10 11 12 12 13 16 17 18 18 19 20 20 22 22 25 25 28 28 2 3 4 5 6 14 27 12 18 16 20 11 14 21 24 16 13 15 22 17 28 19 23 25 21 30 23 24 26 27 29 30 1.3985 1.4336 1.4262 1.4638 0.9766 1.7782 1.643 1.8838 0.9664 0.9743 0.9716 0.9796 0.9847 1.9471 1.8865 1.8804 0.9881 0.9609 1.7663 0.9839 1.8234 0.9749 1.9129 1.8784 0.975 1.8666 0.9763 0.9789 0.9614 1.0003 0.9714 0.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 6 6 14 5 11 11 11 14 14 21 10 6 6 13 8 8 11 7 7 19 18 9 9 21 10 13 13 23 10 19 19 26 17 17 29 20 1 1 1 1 1 1 5 5 5 5 5 5 6 10 10 10 10 10 10 11 12 12 12 16 16 16 18 18 18 19 20 20 20 21 22 22 22 24 25 25 25 28 28 28 30 3 4 5 4 5 5 6 14 27 14 27 27 12 14 21 24 21 24 24 16 13 15 15 11 17 17 19 23 23 25 21 30 30 20 23 24 24 22 26 27 27 29 30 30 28 110.0294 109.6841 111.7101 107.8328 106.6058 110.863 115.3254 119.7121 111.8635 103.2112 109.5204 95.1 152.4025 102.1465 100.9035 104.0683 88.8502 91.8381 154.2795 161.7962 99.4437 113.1656 105.5003 99.4704 103.0253 93.2629 102.8977 105.1341 101.5356 157.9714 103.0606 97.4166 97.8524 155.6294 111.2291 100.663 102.6392 158.5949 140.717 112.1304 105.3631 101.9359 105.1074 102.6141 161.7209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 12 5 16 18 5 12 5 16 18 13 14 17 23 27 13 14 17 23 22 10 28 22 25 22 10 28 22 3 7 2 1 11 3 7 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.8621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1086 161.5599 166.0342 173.7826 177.6545 179.1398 176.8128 188.1597 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 2 3 3 3 4 4 4 1 14 27 1 1 1 6 6 6 27 27 27 1 1 6 6 14 14 5 5 14 21 24 11 14 24 11 14 21 10 10 6 6 15 15 8 8 11 11 7 23 7 7 19 19 18 18 9 30 9 21 13 23 17 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 19 19 20 20 20 20 22 22 28 5 5 5 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 25 25 25 25 25 25 12 12 11 11 11 21 21 21 24 24 24 16 16 22 22 22 22 28 28 28 28 19 19 22 22 22 22 25 25 21 21 30 30 24 24 30 6 14 27 6 14 27 6 14 27 12 12 12 11 21 24 11 21 24 11 21 24 19 26 19 26 19 26 13 15 16 16 16 20 20 20 22 22 22 8 17 23 24 23 24 29 30 29 30 25 25 13 24 13 24 26 27 10 10 28 28 10 10 20 -34.8564 -158.9938 91.1738 -155.084 80.7787 -29.0537 87.8092 -36.3282 -146.1606 179.1051 -48.4917 51.8842 -91.0862 10.3249 164.7472 136.8679 -121.7209 32.7013 26.2046 127.6157 -77.9621 167.5472 -22.2101 -61.6449 108.5978 43.6269 -146.1304 18.3295 -93.1303 7.3439 -83.8341 102.3786 66.9089 -35.2403 -127.089 -63.7884 39.2187 130.3853 -31.9545 71.8362 -73.6554 33.0042 42.2457 148.9053 12.5289 117.1393 -86.7044 17.906 -37.1764 71.4923 126.023 23.6481 20.8784 -81.4966 141.3245 -57.075 53.2542 -46.2871 -48.3838 55.9752 -60.7093 54.1148 -65.9024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0345516994 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 0 0 211.8008096 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3.154022 2.745831 1.766268 2.925270 3.188165 4.380845 5.055709 2.863652 3.159406 5.597593 4.685547 0.000000 5.304005 6.081717 5.759704 5.937060 3.853404 3.697025 2.357647 3.717713 5.933882 3.050994 3.079060 3.222874 2.306872 3.155731 3.463441 3.903664 4.700185 1.912934 2.314212 5.887461 4.993819 0.976295 0.000000 4.692210 5.622424 5.315056 4.987574 3.334379 3.217503 3.133407 3.825971 4.746549 1.886517 2.327436 3.035289 2.172029 2.155843 3.664677 3.814680 4.380300 3.073929 3.311555 4.668483 3.737511 0.978871 1.526289 0.000000 3.475606 4.122975 3.190647 4.676257 2.639483 3.122335 2.986926 1.903104 5.239966 3.804730 3.391585 4.110933 3.961787 3.254259 4.107287 2.849910 3.289047 2.805998 1.878361 5.455638 4.999301 4.101459 3.573890 4.005319 0.000000 3.550620 4.004444 3.019215 4.852470 3.074171 3.601400 3.810196 2.446538 5.596117 4.600077 4.175440 4.726672 4.725588 3.977894 4.637417 3.415177 3.680473 3.644962 2.692194 5.887203 5.565005 5.031318 4.515874 4.935286 0.961361 0.000000 2.575479 3.289019 2.593590 3.761832 1.642958 2.173764 3.419392 2.220207 4.458421 3.255588 3.067391 3.420408 3.384188 2.525978 3.568562 3.040471 3.327468 3.256147 2.438104 4.782260 4.342800 3.779394 3.483664 3.582386 1.000261 1.560213 0.000000 3.761647 5.030883 2.861746 3.785342 3.999191 4.953878 5.065994 3.008475 3.028600 3.726339 3.249206 6.616128 6.440159 3.602586 7.146071 2.773415 1.823385 5.663579 5.248357 2.814266 3.046923 6.211735 6.054630 5.437429 4.239944 4.369863 3.994768 0.000000 2.962549 4.150622 1.918743 3.176381 3.397772 4.369131 5.161200 2.962821 2.929923 3.811496 3.444622 6.133944 6.084578 3.434666 6.608908 3.038800 2.236311 5.614616 5.058078 3.030813 3.272939 6.109850 5.967070 5.408612 3.762448 3.770116 3.430516 0.971433 0.000000 3.679699 5.012665 3.112088 3.369243 3.912662 4.804342 5.319574 3.484530 2.212808 3.321676 3.050919 6.425888 6.244303 3.276152 7.063955 3.147069 2.284166 5.911468 5.575936 1.866599 2.220854 6.015903 6.005438 5.159831 4.679772 4.934126 4.264191 0.980287 1.523342 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.659,1.2043,-.4173;1.9459,2.4499,-.9846;1.987,.1572,-1.3399;2.4492,1.0168,.7551;.234,1.0629,-.1136;-.2143,1.8805,.1768;-3.0819,-1.8389,-.6516;-.859,-1.8051,-1.262;2.3665,-.5526,1.8286;-.6855,-.8543,1.6384;-.8397,-1.5636,.9806;-1.7339,2.8421,.7376;-2.3112,2.0881,1.011;-.2967,-.139,1.0846;-2.1979,3.2715,.0139;-.8365,-2.542,-.6252;.1229,-2.751,-.5616;-3.4981,-1.0048,-.9064;-2.8227,-.5887,-1.473;2.0728,-1.4155,2.1649;1.1081,-1.3023,2.2496;-3.1098,.5751,1.4502;-3.4148,.0934,.6577;-2.3418,.043,1.742;-1.1093,-.0985,-2.0664;-.6069,.0142,-2.8783;-.5953,.397,-1.3658;1.9283,-2.5477,-.4075;2.0734,-1.6966,-.8528;2.0809,-2.325,.5349; 0.5259682 0.3988295 0.3293545 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.36D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 -8.62757464e-01 -8.83006221e-02 -1.12860884e+00 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 5 9 9 9 8 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 0.000453198 0.004419646 -0.001902256 -0.008023089 -0.000204119 -0.003052227 0.003743536 -0.001119601 0.009168065 0.007135077 -0.004508956 -0.003423883 0.002528601 0.003137174 -0.000700051 -0.000817082 -0.001932963 -0.000373767 0.003277804 -0.001524944 0.002448627 -0.004177888 0.001074566 0.000420295 -0.005247649 -0.001800793 -0.002496855 0.002673791 0.000797605 -0.001911500 0.000687224 0.000578669 0.001290414 -0.000007585 -0.002712452 -0.002139925 0.001048618 0.001697274 0.000052097 -0.003772659 -0.001674644 0.000345520 -0.002973287 0.001711955 0.001233079 0.002194166 0.002935801 -0.000951031 0.000423450 -0.001406128 0.001318678 0.000018715 0.003125953 -0.002980124 -0.003003048 -0.003136749 0.001196523 0.002745120 -0.001209451 0.002327957 0.000267386 0.003490973 -0.001338205 -0.000803712 0.001447567 -0.003240590 -0.000238212 0.001624347 0.002733520 0.002679974 -0.002889373 0.000981782 0.003411865 0.003723228 0.002694343 -0.002353461 -0.000974268 0.001744961 -0.000114880 -0.003001270 -0.002761868 0.002629132 0.000982716 0.002510233 -0.005876367 -0.001168689 -0.001404972 0.001491260 -0.001483076 -0.001788837 0.009168065 0.002748636 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50002171799 -1012.50002190921 -0.000000191228 -1012.50002190875 0.000000000461 -1012.50002191203 -0.000000003276 -1012.50002191211 -0.000000000087 -1012.50002191209 0.000000000020 -1012.50002191 6 1.009383170541e+03 -4.568303764041e+03 1.471036263936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT22637.200S Tue Aug 1 18:39:41 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 29 30 B F F F O 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 1.088138 -0.386543 -0.501777 -0.439620 -1.107089 0.448106 0.268921 0.327676 0.291358 -0.793394 0.384198 -0.649164 0.417077 0.378337 0.236790 -0.766265 0.432292 -0.612213 0.350565 -0.657131 0.353751 -0.732445 0.375657 0.351341 -0.788366 0.287932 0.464040 -0.679610 0.284991 0.372447 -1.00000 -24.51708 -24.51303 -24.50700 -19.03419 -19.02698 -19.02045 -19.00902 -19.00851 -19.00737 -19.00243 -19.00120 -19.00089 -6.72815 -1.06656 -1.02491 -1.02164 -0.92837 -0.91532 -0.91308 -0.90772 -0.89791 -0.89324 -0.89104 -0.88266 -0.87768 -0.45481 -0.44935 -0.43341 -0.43264 -0.42109 -0.41640 -0.41396 -0.41143 -0.40772 -0.39415 -0.37159 -0.36678 -0.33303 -0.32056 -0.30612 -0.30499 -0.29539 -0.29446 -0.29090 -0.28589 -0.27816 -0.27734 -0.27223 -0.25870 -0.25357 -0.23868 -0.23210 -0.23058 -0.22159 -0.21899 -0.21186 -0.20821 -0.20397 -0.20245 -0.19852 -0.19190 0.09122 0.12156 0.12820 0.13311 0.15416 0.16566 0.17590 0.18293 0.19933 0.20785 0.21375 0.22106 0.22525 0.23716 0.24141 0.24586 0.24894 0.25789 0.26288 0.27086 0.27298 0.28395 0.28817 0.29498 0.29587 0.30208 0.30731 0.31414 0.31683 0.31950 0.32789 0.33108 0.33987 0.34420 0.35087 0.35442 0.35525 0.35736 0.36239 0.36517 0.36978 0.37566 0.37999 0.38066 0.38907 0.39880 0.40000 0.40606 0.40752 0.41661 0.42533 0.43187 0.43589 0.44869 0.45489 0.46138 0.47140 0.47880 0.48298 0.51041 0.52148 0.52468 0.54450 0.55627 0.56163 0.56754 0.58636 0.59559 0.60374 0.61804 0.62047 0.62559 0.63219 0.63875 0.64295 0.65458 0.66147 0.66791 0.67808 0.69004 0.69729 0.70612 0.71899 0.71993 0.73377 0.74128 0.75671 0.76374 0.77316 0.78988 0.80071 0.82617 0.84605 0.90929 1.03367 1.05760 1.07164 1.07759 1.08137 1.09076 1.09547 1.10753 1.10936 1.12452 1.12725 1.13676 1.14859 1.15036 1.16166 1.16636 1.17658 1.17960 1.18432 1.19326 1.21086 1.21336 1.22337 1.24411 1.25743 1.26338 1.29481 1.31279 1.33722 1.34583 1.35800 1.37688 1.39194 1.39718 1.40263 1.41967 1.42118 1.43656 1.45323 1.45803 1.47486 1.48048 1.49069 1.49498 1.50263 1.51275 1.51392 1.52801 1.53205 1.53902 1.54368 1.54935 1.56380 1.56626 1.57689 1.58510 1.58971 1.60869 1.61049 1.62618 1.63728 1.65088 1.65616 1.65793 1.67623 1.69874 1.70532 1.72018 1.73196 1.75799 1.77527 1.78702 1.79913 1.81399 1.82879 1.83584 1.84212 1.86550 1.88649 1.89646 1.91808 1.93415 1.97131 1.99730 2.11880 2.13091 2.14159 2.18174 2.21558 2.23887 2.26399 2.31012 2.33491 2.33735 2.34982 2.36554 2.38258 2.39542 2.40969 2.42851 2.45155 2.47793 2.48750 2.51741 2.52239 2.55508 2.61641 2.63159 2.67067 2.68328 2.73162 2.75592 2.78995 2.79390 2.79941 2.82564 2.85248 2.85620 2.88743 2.90290 2.93269 2.94322 2.95966 3.00628 3.17084 3.19611 3.20238 3.20958 3.21335 3.22017 3.22989 3.23397 3.24244 3.24666 3.25834 3.25905 3.27005 3.27712 3.27791 3.29982 3.31782 3.32083 3.34528 3.40911 3.42324 3.44050 3.45927 3.47278 3.48242 3.48821 3.51058 3.66430 3.78274 3.79012 3.81345 3.81794 3.84517 3.85401 3.87671 3.91729 3.93007 3.93715 3.94167 3.96315 3.96985 3.97436 3.99954 4.01138 4.01576 4.02667 4.03497 4.04379 4.04979 4.05251 4.07029 4.08613 4.09730 4.11720 4.22342 4.35381 4.37358 4.51642 4.77819 4.78677 5.11303 5.12612 5.14324 5.14741 5.15372 5.16255 5.19620 5.24797 5.31298 5.46041 5.47666 5.51039 5.51472 5.53198 5.55706 5.57276 5.59564 5.61290 5.71276 5.74345 5.76579 5.77843 5.78517 5.79294 5.80578 5.81483 5.84907 6.44860 6.46947 6.48518 6.52567 6.56310 6.58350 6.59992 6.74485 6.77002 14.68423 49.99108 50.00555 50.02195 50.02721 50.03395 50.04666 50.06049 50.08527 50.10412 66.96356 66.98298 66.99097 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 29 30 B F F F O 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 1.080393 -0.381325 -0.499893 -0.443729 -1.061027 0.461273 0.278597 0.324085 0.295887 -0.768507 0.368330 -0.669566 0.405292 0.370928 0.239809 -0.754214 0.417767 -0.607016 0.332696 -0.659744 0.344850 -0.717871 0.373905 0.338884 -0.767211 0.291958 0.437790 -0.676236 0.282135 0.361758 -1.00000 -1.02068111e+00 2.42979980e-01 -1.22397534e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5943 0.6176 -3.1110 4.0976 -123.6565 -109.9287 -95.5748 -2.9437 3.4953 -2.7163 -13.9365 -0.2087 14.1452 -2.9437 3.4953 -2.7163 48.2000 26.7608 -49.0240 -37.8444 14.1910 -13.2162 1.9361 6.5120 -4.6565 29.6589 -2527.2595 -1651.8006 -853.0628 -19.7594 -1.3256 4.4596 -76.7559 -16.3352 28.0738 -670.4062 -622.7341 -436.2641 -29.9704 32.9052 34.0207 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5000219 4.605E-9 9.956E-6 6.2142425,-10.0251072,3.8108646,-4.1281202,-5.4780107,0.8607589 C01 [X(B1F3H17O9)] -0.9480544 1.0694746 0.7458966 0.000014374 -0.000013425 0.000039143 -0.000018158 -0.000001612 -0.000008677 0.000001326 0.000004620 -0.000017348 0.000003521 -0.000006307 -0.000009611 0.000005055 0.000022188 -0.000001507 -0.000008874 0.000004912 -0.000020426 0.000000372 -0.000002775 0.000008789 -0.000007023 -0.000000122 0.000003027 -0.000011078 -0.000000895 0.000005279 0.000000000 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2091,-1.6054,-.5127;-2.5291,-1.8391,-.9112;-1.0508,-1.928,.8751;-.3268,-2.4414,-1.2588;-.8406,-.1963,-.6593;-1.2407,.2628,-1.4227;1.1175,3.059,1.6371;.592,.8608,2.0919;1.5617,-2.4381,-1.0227;1.7935,.6097,-.7081;1.8953,.7684,.2532;-1.5232,1.7864,-2.4939;-.7531,2.3335,-2.2039;.8748,.2597,-.7641;-2.3035,2.2869,-2.241;1.564,.7964,2.104;1.721,-.1698,2.2036;.3428,3.5059,1.2712;-.3729,2.8621,1.4256;2.4428,-2.1794,-.7051;2.4558,-1.2156,-.8523;.7041,3.0759,-1.5369;.5531,3.396,-.627;1.2623,2.2843,-1.3955;-1.2065,1.1843,1.5604;-1.8501,.7142,2.098;-1.1356,.6591,.7121;1.5929,-1.9736,1.9699;.6551,-2.0804,1.7403;2.0436,-2.1536,1.1181; Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization acidity/ CONF43 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2091,-1.6054,-.5127;-2.5291,-1.8391,-.9112;-1.0508,-1.928,.8751;-.3268,-2.4414,-1.2588;-.8406,-.1963,-.6593;-1.2407,.2628,-1.4227;1.1175,3.059,1.6371;.592,.8608,2.0919;1.5617,-2.4381,-1.0227;1.7935,.6097,-.7081;1.8953,.7684,.2532;-1.5232,1.7864,-2.4939;-.7531,2.3335,-2.2039;.8748,.2597,-.7641;-2.3035,2.2869,-2.241;1.564,.7964,2.104;1.721,-.1698,2.2036;.3428,3.5059,1.2712;-.3729,2.8621,1.4256;2.4428,-2.1794,-.7051;2.4558,-1.2156,-.8523;.7041,3.0759,-1.5369;.5531,3.396,-.627;1.2623,2.2843,-1.3955;-1.2065,1.1843,1.5604;-1.8501,.7142,2.098;-1.1356,.6591,.7121;1.5929,-1.9736,1.9699;.6551,-2.0804,1.7403;2.0436,-2.1536,1.1181; Optimization acidity/ CONF43 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas/CONF43/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 R31 R32 1 1 1 1 5 5 5 6 7 8 9 10 10 10 10 11 12 12 13 16 17 18 18 19 20 20 22 22 25 25 28 28 2 3 4 5 6 14 27 12 18 16 20 11 14 21 24 16 13 15 22 17 28 19 23 25 21 30 23 24 26 27 29 30 1.3985 1.4336 1.4262 1.4638 0.9766 1.7782 1.643 1.8838 0.9664 0.9743 0.9716 0.9796 0.9847 1.9471 1.8865 1.8804 0.9881 0.9609 1.7663 0.9839 1.8234 0.9749 1.9129 1.8784 0.975 1.8666 0.9763 0.9789 0.9614 1.0003 0.9714 0.9803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 6 6 14 5 11 11 11 14 14 21 10 6 6 13 8 8 11 7 7 19 18 9 9 21 10 13 13 23 10 19 19 26 17 17 29 20 1 1 1 1 1 1 5 5 5 5 5 5 6 10 10 10 10 10 10 11 12 12 12 16 16 16 18 18 18 19 20 20 20 21 22 22 22 24 25 25 25 28 28 28 30 3 4 5 4 5 5 6 14 27 14 27 27 12 14 21 24 21 24 24 16 13 15 15 11 17 17 19 23 23 25 21 30 30 20 23 24 24 22 26 27 27 29 30 30 28 110.0294 109.6841 111.7101 107.8328 106.6058 110.863 115.3254 119.7121 111.8635 103.2112 109.5204 95.1 152.4025 102.1465 100.9035 104.0683 88.8502 91.8381 154.2795 161.7962 99.4437 113.1656 105.5003 99.4704 103.0253 93.2629 102.8977 105.1341 101.5356 157.9714 103.0606 97.4166 97.8524 155.6294 111.2291 100.663 102.6392 158.5949 140.717 112.1304 105.3631 101.9359 105.1074 102.6141 161.7209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 5 16 18 5 12 5 16 18 5 13 14 17 23 27 13 14 17 23 27 22 10 28 22 25 22 10 28 22 25 3 7 2 1 11 3 7 2 1 11 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.8621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1086 161.5599 166.0342 173.7826 177.6545 179.1398 176.8128 188.1597 180.9188 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 3 3 3 4 4 4 1 14 27 1 1 1 6 6 6 27 27 27 1 1 6 6 14 14 5 5 14 21 24 11 14 24 11 14 21 10 10 6 6 15 15 8 8 11 11 7 23 7 7 19 19 18 18 9 30 9 21 13 23 17 29 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 19 19 20 20 20 20 22 22 28 28 5 5 5 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 25 25 25 25 25 25 12 12 11 11 11 21 21 21 24 24 24 16 16 22 22 22 22 28 28 28 28 19 19 22 22 22 22 25 25 21 21 30 30 24 24 30 30 6 14 27 6 14 27 6 14 27 12 12 12 11 21 24 11 21 24 11 21 24 19 26 19 26 19 26 13 15 16 16 16 20 20 20 22 22 22 8 17 23 24 23 24 29 30 29 30 25 25 13 24 13 24 26 27 10 10 28 28 10 10 20 20 -34.8564 -158.9938 91.1738 -155.084 80.7787 -29.0537 87.8092 -36.3282 -146.1606 179.1051 -48.4917 51.8842 -91.0862 10.3249 164.7472 136.8679 -121.7209 32.7013 26.2046 127.6157 -77.9621 167.5472 -22.2101 -61.6449 108.5978 43.6269 -146.1304 18.3295 -93.1303 7.3439 -83.8341 102.3786 66.9089 -35.2403 -127.089 -63.7884 39.2187 130.3853 -31.9545 71.8362 -73.6554 33.0042 42.2457 148.9053 12.5289 117.1393 -86.7044 17.906 -37.1764 71.4923 126.023 23.6481 20.8784 -81.4966 141.3245 -57.075 53.2542 -46.2871 -48.3838 55.9752 -60.7093 54.1148 -65.9024 40.3538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00053 0.00076 0.00079 0.00092 0.00113 0.00137 0.00209 0.00234 0.00263 0.00336 0.00415 0.00493 0.00540 0.00598 0.00659 0.00733 0.00798 0.00801 0.00910 0.00994 0.01019 0.01067 0.01166 0.01209 0.01302 0.01313 0.01492 0.01594 0.01696 0.01708 0.01774 0.01895 0.02008 0.02076 0.02178 0.02298 0.02397 0.02473 0.02577 0.02625 0.02724 0.03254 0.03511 0.04235 0.04763 0.05084 0.05673 0.06111 0.06843 0.07336 0.08080 0.08498 0.08540 0.08749 0.10488 0.11357 0.13808 0.17067 0.18952 0.19541 0.25582 0.27293 0.28660 0.36529 0.38644 0.40379 0.41920 0.43254 0.43922 0.44671 0.45867 0.46974 0.47236 0.47697 0.48268 0.48689 0.49117 0.49889 0.50212 0.52157 0.54295 0.54321 0.86207 Angle between quadratic step and forces= 74.56 degrees. 1 2 3 0.00079042 0.00000115 0.00000000 0.00000117 0.00000019 0.00000019 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 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.64282 2.70910 2.69515 2.76612 1.84546 3.36023 3.10474 3.55979 1.82620 1.84108 1.83615 1.85115 1.86073 3.67955 3.56500 3.55347 1.86727 1.81591 3.33776 1.85937 3.44570 1.84226 3.61492 3.54959 1.84255 3.52736 1.84493 1.84980 1.81671 1.89022 1.83574 1.85247 1.92038 1.91435 1.94971 1.88204 1.86062 1.93492 2.01281 2.08937 1.95239 1.80138 1.91149 1.65981 2.65993 1.78279 1.76110 1.81633 1.55073 1.60288 2.69269 2.82388 1.73562 1.97511 1.84133 1.73609 1.79813 1.62774 1.79590 1.83494 1.77213 2.75712 1.79875 1.70024 1.70785 2.71625 1.94131 1.75690 1.79139 2.76800 2.45597 1.95705 1.83893 1.77912 1.83447 1.79095 2.82256 2.98211 2.98641 2.81975 2.89784 3.03308 3.10066 3.12658 3.08597 3.28401 3.15763 -0.60836 -2.77497 1.59128 -2.70673 1.40985 -0.50708 1.53256 -0.63405 -2.55098 3.12597 -0.84634 0.90555 -1.58975 0.18020 2.87538 2.38880 -2.12443 0.57075 0.45736 2.22731 -1.36070 2.92425 -0.38764 -1.07591 1.89539 0.76143 -2.55046 0.31991 -1.62543 0.12817 -1.46318 1.78684 1.16778 -0.61506 -2.21812 -1.11332 0.68449 2.27565 -0.55771 1.25378 -1.28553 0.57603 0.73733 2.59889 0.21867 2.04447 -1.51328 0.31252 -0.64885 1.24778 2.19952 0.41274 0.36440 -1.42238 2.46658 -0.99615 0.92946 -0.80786 -0.84446 0.97695 -1.05958 0.94448 -1.15021 0.70431 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 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 -0.00001 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 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00010 -0.00015 0.00005 0.00005 0.00007 -0.00019 -0.00023 -0.00138 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00051 0.00069 -0.00076 0.00005 0.00000 -0.00031 0.00003 -0.00015 0.00004 -0.00030 -0.00103 0.00002 0.00005 0.00003 -0.00001 -0.00001 0.00005 0.00004 0.00003 0.00002 -0.00005 -0.00005 0.00005 0.00004 -0.00001 -0.00005 -0.00029 0.00033 0.00010 0.00037 -0.00048 0.00032 -0.00001 0.00117 0.00038 0.00037 -0.00011 -0.00164 -0.00030 0.00016 0.00039 0.00005 0.00025 0.00008 -0.00020 -0.00004 0.00057 -0.00011 0.00135 -0.00001 -0.00033 -0.00059 0.00003 -0.00001 -0.00021 -0.00007 -0.00077 -0.00016 -0.00020 0.00010 -0.00020 0.00032 0.00002 -0.00008 -0.00008 0.00043 0.00048 0.00047 0.00013 -0.00016 0.00024 -0.00003 0.00006 -0.00032 -0.00087 -0.00068 -0.00011 -0.00089 -0.00071 -0.00013 -0.00097 -0.00078 -0.00021 0.00069 0.00035 -0.00003 -0.00063 0.00062 -0.00101 -0.00026 0.00099 -0.00064 -0.00056 0.00069 -0.00094 -0.00075 -0.00177 -0.00027 -0.00128 -0.00031 -0.00133 -0.00031 -0.00058 0.00358 0.00294 0.00355 0.00085 0.00077 0.00032 0.00183 0.00182 0.00233 -0.00357 -0.00351 0.00089 0.00070 0.00141 0.00122 0.00025 0.00032 0.00002 0.00009 -0.00155 -0.00099 0.00054 0.00070 0.00045 0.00061 0.00264 0.00138 -0.00105 -0.00055 0.00013 -0.00003 -0.00202 -0.00212 0.00019 0.00009 0.00010 -0.00015 0.00005 0.00005 0.00007 -0.00019 -0.00023 -0.00138 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00051 0.00069 -0.00076 0.00005 0.00000 -0.00031 0.00003 -0.00015 0.00004 -0.00030 -0.00103 0.00002 0.00005 0.00003 -0.00001 -0.00001 0.00005 0.00004 0.00003 0.00002 -0.00005 -0.00005 0.00005 0.00004 -0.00001 -0.00005 -0.00029 0.00033 0.00010 0.00037 -0.00048 0.00032 -0.00001 0.00117 0.00038 0.00038 -0.00011 -0.00164 -0.00030 0.00016 0.00039 0.00005 0.00025 0.00008 -0.00020 -0.00004 0.00057 -0.00011 0.00135 -0.00001 -0.00033 -0.00060 0.00003 -0.00001 -0.00021 -0.00007 -0.00077 -0.00016 -0.00020 0.00010 -0.00020 0.00032 0.00002 -0.00008 -0.00008 0.00043 0.00048 0.00047 0.00013 -0.00016 0.00024 -0.00003 0.00006 -0.00032 -0.00087 -0.00068 -0.00011 -0.00089 -0.00071 -0.00013 -0.00097 -0.00078 -0.00021 0.00069 0.00035 -0.00003 -0.00063 0.00062 -0.00101 -0.00026 0.00099 -0.00064 -0.00056 0.00069 -0.00094 -0.00075 -0.00177 -0.00027 -0.00128 -0.00031 -0.00133 -0.00031 -0.00058 0.00358 0.00294 0.00355 0.00085 0.00077 0.00032 0.00183 0.00182 0.00233 -0.00357 -0.00351 0.00089 0.00070 0.00141 0.00122 0.00025 0.00032 0.00002 0.00009 -0.00155 -0.00099 0.00054 0.00070 0.00045 0.00061 0.00264 0.00138 -0.00105 -0.00055 0.00013 -0.00003 -0.00202 -0.00212 0.00019 0.00009 2.64292 2.70895 2.69520 2.76618 1.84553 3.36004 3.10451 3.55841 1.82620 1.84106 1.83617 1.85119 1.86073 3.67904 3.56569 3.55271 1.86732 1.81591 3.33745 1.85940 3.44555 1.84230 3.61462 3.54856 1.84258 3.52741 1.84496 1.84979 1.81670 1.89027 1.83578 1.85250 1.92040 1.91430 1.94966 1.88209 1.86066 1.93491 2.01276 2.08908 1.95272 1.80147 1.91186 1.65933 2.66025 1.78278 1.76227 1.81671 1.55110 1.60277 2.69104 2.82358 1.73578 1.97550 1.84138 1.73633 1.79821 1.62754 1.79587 1.83551 1.77202 2.75847 1.79874 1.69991 1.70725 2.71628 1.94130 1.75669 1.79133 2.76724 2.45582 1.95685 1.83903 1.77892 1.83479 1.79098 2.82248 2.98203 2.98684 2.82023 2.89832 3.03321 3.10050 3.12682 3.08594 3.28406 3.15731 -0.60923 -2.77564 1.59118 -2.70762 1.40915 -0.50722 1.53159 -0.63483 -2.55119 3.12667 -0.84599 0.90552 -1.59038 0.18083 2.87437 2.38853 -2.12344 0.57010 0.45680 2.22801 -1.36163 2.92350 -0.38941 -1.07617 1.89411 0.76112 -2.55179 0.31960 -1.62601 0.13176 -1.46024 1.79040 1.16863 -0.61429 -2.21780 -1.11149 0.68631 2.27798 -0.56128 1.25027 -1.28464 0.57673 0.73873 2.60011 0.21892 2.04478 -1.51326 0.31261 -0.65040 1.24679 2.20006 0.41344 0.36484 -1.42177 2.46922 -0.99476 0.92841 -0.80841 -0.84432 0.97692 -1.06159 0.94236 -1.15002 0.70439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.003006 0.000790 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.871629e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1075.4189973246 30 30 30 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) -0.0346896727 0.000000 1.398520 0.000000 1.433594 2.320436 0.000000 1.426214 2.309466 2.311182 0.000000 1.463768 2.369170 2.323193 2.379846 0.000000 2.078283 2.517838 3.180533 2.859148 0.976574 0.000000 5.638384 6.616910 5.491128 6.381765 4.439063 4.768925 0.000000 4.013714 5.103872 3.457847 4.793351 3.277053 4.008606 2.305447 0.000000 2.937841 4.135923 3.269112 1.903219 3.305887 3.912622 6.122926 4.639415 0.000000 3.736343 4.972179 4.127513 3.756076 2.755126 3.136466 3.457717 3.057220 3.072780 0.000000 3.982276 5.265927 4.041860 4.186474 3.041156 3.591488 2.786929 2.255663 3.467118 0.979587 0.000000 3.940560 4.081794 5.036895 4.564065 2.786199 1.883761 5.065374 5.134206 5.433893 3.946348 4.502048 0.000000 4.310776 4.715465 5.265861 4.886122 2.965390 2.266219 4.333472 4.736229 5.433390 3.419633 3.937091 0.988114 0.000000 2.807952 4.001673 3.343856 2.997436 1.778160 2.215688 3.696066 2.932300 2.795892 0.984657 1.528087 3.327613 3.003912 0.000000 4.397145 4.340885 5.389378 5.218116 3.287626 2.428200 5.228752 5.402968 6.224949 4.684886 5.114377 0.960936 1.551539 4.048758 0.000000 4.506174 5.726335 3.971084 5.036560 3.795212 4.537500 2.353045 0.974258 4.498684 2.827585 1.880416 5.625954 5.127341 2.998201 6.004901 0.000000 4.245507 5.527365 3.540993 4.619718 3.841711 4.702018 3.333241 1.532780 3.947077 3.015094 2.171340 6.034708 5.640361 3.115767 6.479738 0.983937 0.000000 5.631616 6.448177 5.623672 6.497599 4.339741 4.503513 0.966386 2.780654 6.486783 3.795981 3.307595 4.540225 3.827683 3.868182 4.563336 3.086495 4.034821 0.000000 4.941117 5.675508 4.869069 5.944346 3.730900 3.952491 1.518181 2.319524 6.150537 3.784018 3.301913 4.224027 3.687392 3.622707 4.183561 2.911904 3.765959 0.974881 0.000000 3.701704 4.987754 3.842540 2.836518 3.836065 4.477445 5.889216 4.526746 0.971648 2.863696 3.147619 5.886926 5.729415 2.900219 6.695832 4.185477 3.608263 6.374757 6.155024 0.000000 3.701186 5.024092 3.973351 3.067700 3.455837 4.021891 5.124474 4.056293 1.524134 1.947134 2.339339 5.247785 4.971949 2.164241 6.070218 3.685473 3.312357 5.591605 5.460569 0.975038 0.000000 5.159860 5.916321 5.825545 5.619678 3.723491 3.421878 3.200864 4.252943 5.603957 2.820585 3.154022 2.745831 1.766268 2.925270 3.188165 4.380845 5.055709 2.863652 3.159406 5.597593 4.685547 0.000000 5.304005 6.081717 5.759704 5.937060 3.853404 3.697025 2.357647 3.717713 5.933882 3.050994 3.079060 3.222874 2.306872 3.155731 3.463441 3.903664 4.700185 1.912934 2.314212 5.887461 4.993819 0.976295 0.000000 4.692210 5.622424 5.315056 4.987574 3.334379 3.217503 3.133407 3.825971 4.746549 1.886517 2.327436 3.035289 2.172029 2.155843 3.664677 3.814680 4.380300 3.073929 3.311555 4.668483 3.737511 0.978871 1.526289 0.000000 3.475606 4.122975 3.190647 4.676257 2.639483 3.122335 2.986926 1.903104 5.239966 3.804730 3.391585 4.110933 3.961787 3.254259 4.107287 2.849910 3.289047 2.805998 1.878361 5.455638 4.999301 4.101459 3.573890 4.005319 0.000000 3.550620 4.004444 3.019215 4.852470 3.074171 3.601400 3.810196 2.446538 5.596117 4.600077 4.175440 4.726672 4.725588 3.977894 4.637417 3.415177 3.680473 3.644962 2.692194 5.887203 5.565005 5.031318 4.515874 4.935286 0.961361 0.000000 2.575479 3.289019 2.593590 3.761832 1.642958 2.173764 3.419392 2.220207 4.458421 3.255588 3.067391 3.420408 3.384188 2.525978 3.568562 3.040471 3.327468 3.256147 2.438104 4.782260 4.342800 3.779394 3.483664 3.582386 1.000261 1.560213 0.000000 3.761647 5.030883 2.861746 3.785342 3.999191 4.953878 5.065994 3.008475 3.028600 3.726339 3.249206 6.616128 6.440159 3.602586 7.146071 2.773415 1.823385 5.663579 5.248357 2.814266 3.046923 6.211735 6.054630 5.437429 4.239944 4.369863 3.994768 0.000000 2.962549 4.150622 1.918743 3.176381 3.397772 4.369131 5.161200 2.962821 2.929923 3.811496 3.444622 6.133944 6.084578 3.434666 6.608908 3.038800 2.236311 5.614616 5.058078 3.030813 3.272939 6.109850 5.967070 5.408612 3.762448 3.770116 3.430516 0.971433 0.000000 3.679699 5.012665 3.112088 3.369243 3.912662 4.804342 5.319574 3.484530 2.212808 3.321676 3.050919 6.425888 6.244303 3.276152 7.063955 3.147069 2.284166 5.911468 5.575936 1.866599 2.220854 6.015903 6.005438 5.159831 4.679772 4.934126 4.264191 0.980287 1.523342 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.659,1.2043,-.4173;1.9459,2.4499,-.9846;1.987,.1572,-1.3399;2.4492,1.0168,.7551;.234,1.0629,-.1136;-.2143,1.8805,.1768;-3.0819,-1.8389,-.6516;-.859,-1.8051,-1.262;2.3665,-.5526,1.8286;-.6855,-.8543,1.6384;-.8397,-1.5636,.9806;-1.7339,2.8421,.7376;-2.3112,2.0881,1.011;-.2967,-.139,1.0846;-2.1979,3.2715,.0139;-.8365,-2.542,-.6252;.1229,-2.751,-.5616;-3.4981,-1.0048,-.9064;-2.8227,-.5887,-1.473;2.0728,-1.4155,2.1649;1.1081,-1.3023,2.2496;-3.1098,.5751,1.4502;-3.4148,.0934,.6577;-2.3418,.043,1.742;-1.1093,-.0985,-2.0664;-.6069,.0142,-2.8783;-.5953,.397,-1.3658;1.9283,-2.5477,-.4075;2.0734,-1.6966,-.8528;2.0809,-2.325,.5349; 0.5259682 0.3988295 0.3293545 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= 388 RedAO= T EigKep= 1.36D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50002191212 -1012.50002191 1 1.009383174012e+03 -4.568303784542e+03 1.471036280966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.54% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.73D+01 1.26D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.47D+00 2.27D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.76D-02 2.05D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.59D-04 9.93D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.79D-07 3.48D-05. 69 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.76D-10 1.28D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.21D-13 4.51D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.67D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 528 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.919 -0.914 97.572 1.053 0.275 92.081 113.409 0.271 115.971 0.882 -1.491 113.903 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9320S Tue Aug 1 18:59:07 2023 -24.51708 -24.51303 -24.50700 -19.03419 -19.02698 -19.02045 -19.00903 -19.00851 -19.00737 -19.00243 -19.00120 -19.00089 -6.72815 -1.06656 -1.02491 -1.02164 -0.92837 -0.91532 -0.91308 -0.90772 -0.89791 -0.89324 -0.89104 -0.88266 -0.87768 -0.45481 -0.44935 -0.43341 -0.43264 -0.42109 -0.41640 -0.41396 -0.41143 -0.40772 -0.39415 -0.37159 -0.36678 -0.33303 -0.32056 -0.30612 -0.30499 -0.29539 -0.29446 -0.29090 -0.28589 -0.27816 -0.27734 -0.27223 -0.25870 -0.25357 -0.23868 -0.23210 -0.23058 -0.22159 -0.21899 -0.21186 -0.20821 -0.20397 -0.20245 -0.19852 -0.19190 0.09122 0.12156 0.12820 0.13311 0.15416 0.16566 0.17590 0.18293 0.19933 0.20785 0.21375 0.22106 0.22525 0.23716 0.24141 0.24586 0.24894 0.25789 0.26288 0.27086 0.27298 0.28395 0.28817 0.29498 0.29587 0.30208 0.30731 0.31414 0.31683 0.31950 0.32789 0.33108 0.33987 0.34420 0.35087 0.35442 0.35525 0.35736 0.36239 0.36517 0.36978 0.37566 0.37999 0.38066 0.38907 0.39880 0.40000 0.40606 0.40752 0.41661 0.42533 0.43187 0.43589 0.44869 0.45489 0.46138 0.47140 0.47880 0.48298 0.51041 0.52148 0.52468 0.54450 0.55627 0.56163 0.56754 0.58636 0.59559 0.60374 0.61804 0.62047 0.62559 0.63219 0.63875 0.64295 0.65458 0.66147 0.66791 0.67808 0.69004 0.69729 0.70612 0.71899 0.71993 0.73377 0.74128 0.75671 0.76374 0.77316 0.78988 0.80071 0.82617 0.84605 0.90929 1.03367 1.05760 1.07164 1.07759 1.08137 1.09076 1.09547 1.10753 1.10936 1.12452 1.12725 1.13676 1.14859 1.15036 1.16166 1.16636 1.17658 1.17960 1.18432 1.19326 1.21086 1.21336 1.22337 1.24411 1.25743 1.26338 1.29481 1.31279 1.33722 1.34583 1.35800 1.37688 1.39194 1.39718 1.40263 1.41967 1.42118 1.43656 1.45323 1.45803 1.47486 1.48048 1.49069 1.49498 1.50263 1.51275 1.51392 1.52801 1.53205 1.53902 1.54368 1.54935 1.56380 1.56626 1.57689 1.58510 1.58971 1.60869 1.61049 1.62618 1.63728 1.65088 1.65616 1.65793 1.67623 1.69874 1.70532 1.72018 1.73196 1.75799 1.77527 1.78702 1.79913 1.81399 1.82879 1.83584 1.84212 1.86550 1.88649 1.89646 1.91808 1.93415 1.97131 1.99730 2.11880 2.13091 2.14159 2.18174 2.21558 2.23887 2.26399 2.31012 2.33491 2.33735 2.34982 2.36554 2.38258 2.39542 2.40969 2.42851 2.45155 2.47793 2.48750 2.51741 2.52239 2.55508 2.61641 2.63159 2.67067 2.68328 2.73162 2.75592 2.78995 2.79390 2.79941 2.82564 2.85248 2.85620 2.88743 2.90290 2.93269 2.94322 2.95966 3.00628 3.17084 3.19611 3.20238 3.20958 3.21335 3.22017 3.22989 3.23397 3.24244 3.24666 3.25834 3.25905 3.27005 3.27712 3.27791 3.29982 3.31782 3.32083 3.34528 3.40911 3.42324 3.44050 3.45927 3.47278 3.48242 3.48821 3.51058 3.66430 3.78274 3.79012 3.81345 3.81794 3.84517 3.85401 3.87671 3.91729 3.93007 3.93715 3.94167 3.96315 3.96985 3.97436 3.99954 4.01138 4.01576 4.02667 4.03497 4.04379 4.04979 4.05251 4.07029 4.08613 4.09730 4.11720 4.22342 4.35381 4.37358 4.51642 4.77819 4.78677 5.11303 5.12612 5.14324 5.14741 5.15372 5.16255 5.19620 5.24797 5.31298 5.46041 5.47666 5.51039 5.51472 5.53198 5.55706 5.57276 5.59564 5.61290 5.71276 5.74345 5.76579 5.77843 5.78517 5.79294 5.80578 5.81483 5.84907 6.44860 6.46947 6.48518 6.52567 6.56310 6.58350 6.59992 6.74485 6.77002 14.68423 49.99108 50.00555 50.02195 50.02721 50.03395 50.04666 50.06049 50.08527 50.10412 66.96356 66.98298 66.99097 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 29 30 B F F F O 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 1.080393 -0.381325 -0.499893 -0.443729 -1.061027 0.461273 0.278597 0.324085 0.295887 -0.768507 0.368330 -0.669566 0.405292 0.370928 0.239809 -0.754214 0.417767 -0.607016 0.332696 -0.659744 0.344850 -0.717871 0.373905 0.338884 -0.767211 0.291958 0.437790 -0.676236 0.282135 0.361758 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.080393 -0.381325 -0.499893 -0.443729 -0.599754 -0.029249 -0.024465 -0.012361 0.004278 -0.019006 -0.005083 -0.037463 -0.032343 -1.00000 -1.02068127e+00 2.42979550e-01 -1.22397558e+00 9.99185723e+01 -9.13615646e-01 9.75723496e+01 1.05339451e+00 2.74784540e-01 9.20814298e+01 -3.2466 -0.0008 -0.0005 0.0008 2.6604 5.3763 40.0769 48.8805 56.4329 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 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.0713 48.8763 56.4316 60.8693 64.3258 69.4747 75.7893 81.0398 84.1540 94.0717 139.6391 145.4877 161.5265 166.0872 174.7670 191.5556 195.8755 210.9348 222.1257 230.0651 237.6748 247.4130 254.9460 265.2646 274.4017 315.8650 359.1575 377.2241 401.5277 428.7499 472.4941 483.2988 486.6424 499.4588 515.5125 522.7949 527.9608 549.5849 564.6911 571.6721 607.1565 672.4708 699.0040 714.9685 734.4044 739.9116 778.4485 786.7378 790.1608 822.6048 858.5408 895.4727 921.8531 985.7404 1017.5540 1034.4450 1051.3837 1082.8399 1236.0672 1670.6059 1688.8741 1695.8590 1710.7785 1726.1064 1728.1997 1739.6243 1752.4340 3124.9594 3351.0688 3432.6412 3435.5827 3527.1210 3534.6017 3568.1574 3595.4540 3597.9792 3624.6100 3636.5379 3657.3779 3710.2469 3724.1369 3811.3542 3884.8546 3886.7038 5.7147 7.7261 7.4304 8.8921 7.1385 7.6501 6.2332 6.8063 6.8880 7.8190 6.8492 7.2407 6.1658 7.5929 6.3260 5.5975 5.9117 6.1949 4.2503 6.3830 2.2829 2.9591 4.5049 5.3497 6.2404 1.2797 7.7851 5.5712 1.1262 1.0848 1.1911 1.3487 1.2234 1.4016 3.9987 1.9377 2.4690 1.1754 1.0665 1.0451 1.0423 1.0599 1.0661 1.0792 1.0549 7.0338 1.0582 1.0584 1.1098 1.0680 1.0837 1.0612 1.6127 3.3631 1.3506 1.5171 1.8999 2.1275 1.3341 1.0764 1.0703 1.0745 1.0747 1.0716 1.0703 1.0729 1.0665 1.0699 1.0641 1.0681 1.0580 1.0633 1.0700 1.0547 1.0671 1.0669 1.0670 1.0571 1.0610 1.0696 1.0695 1.0691 1.0653 1.0666 0.0054 0.0109 0.0139 0.0194 0.0174 0.0218 0.0211 0.0263 0.0287 0.0408 0.0787 0.0903 0.0948 0.1234 0.1138 0.1210 0.1336 0.1624 0.1236 0.1991 0.0760 0.1067 0.1725 0.2218 0.2768 0.0752 0.5917 0.4671 0.1070 0.1175 0.1567 0.1856 0.1707 0.2060 0.6261 0.3120 0.4055 0.2092 0.2004 0.2012 0.2264 0.2824 0.3069 0.3250 0.3352 2.2688 0.3778 0.3860 0.4082 0.4258 0.4706 0.5013 0.8075 1.9254 0.8239 0.9565 1.2374 1.4698 1.2010 1.7700 1.7987 1.8207 1.8531 1.8812 1.8834 1.9130 1.9298 6.1556 7.0404 7.4153 7.3574 7.7940 7.8764 7.9120 8.1275 8.1378 8.2595 8.2363 8.3621 8.6756 8.7395 9.1498 9.4728 9.4933 3.0835 2.7188 4.4125 1.3968 0.7199 0.6656 1.0841 2.3497 0.5965 0.6646 2.0890 2.4507 1.0286 5.1693 10.1304 13.8981 10.8439 1.1007 78.5064 13.7592 72.4165 65.7343 20.0740 20.3898 15.0689 53.8672 4.7645 6.5681 65.2107 35.2612 0.5330 17.1398 25.4225 42.0279 18.3242 12.4091 14.9496 0.1171 2.6747 27.8041 2.3627 67.5110 130.5647 53.9026 327.0253 39.0668 46.3465 126.6698 39.0294 370.5373 508.2304 72.0051 384.1075 344.7931 78.2131 200.2079 183.5753 438.5410 246.6442 47.7909 36.4511 253.4360 103.3925 56.4068 95.0546 119.5591 6.7597 986.6542 406.9751 544.3786 769.9866 726.3052 176.3545 574.9419 642.4020 542.5508 461.2052 126.0332 401.5986 52.2841 611.1040 121.5308 47.9504 45.2389 -0.03 -0.01 -0.06 -0.07 -0.03 -0.12 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5000219 1.766E-9 9.953E-6 0.2326354 0.2568978 -1012.2431241 -1012.2421799 -1012.3204019 6.2142446,-10.0251067,3.8108621,-4.1281189,-5.4780094,0.8607591 C01 [X(B1F3H17O9)] -0.9480542 1.0694748 0.7458971 1.8701773 0.1163352 0.0797091 0.0526808 2.0927696 0.0705553 0.0836853 0.0302636 1.6815515 -1.1014373 -0.2104688 -0.202369 -0.1632709 -0.5876457 -0.0438463 -0.1911585 -0.0520869 -0.5129837 -0.6056846 0.0014953 -0.1218933 0.0198743 -0.5891586 0.1430326 -0.154692 0.156465 -1.0191271 -0.8562678 0.2163472 0.1490199 0.2182782 -0.7889824 -0.2133719 0.1534099 -0.2133726 -0.6097517 -0.8657997 -0.1259184 0.0020837 -0.1348814 -1.421726 -0.0035568 0.0324335 0.0554836 -0.8975293 0.2968789 -0.0858824 0.0777988 -0.0874715 0.5632934 -0.2548429 0.070017 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF43 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1075.4189973246 30 30 30 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) -0.0346896727 0.000000 1.398520 0.000000 1.433594 2.320436 0.000000 1.426214 2.309466 2.311182 0.000000 1.463768 2.369170 2.323193 2.379846 0.000000 2.078283 2.517838 3.180533 2.859148 0.976574 0.000000 5.638384 6.616910 5.491128 6.381765 4.439063 4.768925 0.000000 4.013714 5.103872 3.457847 4.793351 3.277053 4.008606 2.305447 0.000000 2.937841 4.135923 3.269112 1.903219 3.305887 3.912622 6.122926 4.639415 0.000000 3.736343 4.972179 4.127513 3.756076 2.755126 3.136466 3.457717 3.057220 3.072780 0.000000 3.982276 5.265927 4.041860 4.186474 3.041156 3.591488 2.786929 2.255663 3.467118 0.979587 0.000000 3.940560 4.081794 5.036895 4.564065 2.786199 1.883761 5.065374 5.134206 5.433893 3.946348 4.502048 0.000000 4.310776 4.715465 5.265861 4.886122 2.965390 2.266219 4.333472 4.736229 5.433390 3.419633 3.937091 0.988114 0.000000 2.807952 4.001673 3.343856 2.997436 1.778160 2.215688 3.696066 2.932300 2.795892 0.984657 1.528087 3.327613 3.003912 0.000000 4.397145 4.340885 5.389378 5.218116 3.287626 2.428200 5.228752 5.402968 6.224949 4.684886 5.114377 0.960936 1.551539 4.048758 0.000000 4.506174 5.726335 3.971084 5.036560 3.795212 4.537500 2.353045 0.974258 4.498684 2.827585 1.880416 5.625954 5.127341 2.998201 6.004901 0.000000 4.245507 5.527365 3.540993 4.619718 3.841711 4.702018 3.333241 1.532780 3.947077 3.015094 2.171340 6.034708 5.640361 3.115767 6.479738 0.983937 0.000000 5.631616 6.448177 5.623672 6.497599 4.339741 4.503513 0.966386 2.780654 6.486783 3.795981 3.307595 4.540225 3.827683 3.868182 4.563336 3.086495 4.034821 0.000000 4.941117 5.675508 4.869069 5.944346 3.730900 3.952491 1.518181 2.319524 6.150537 3.784018 3.301913 4.224027 3.687392 3.622707 4.183561 2.911904 3.765959 0.974881 0.000000 3.701704 4.987754 3.842540 2.836518 3.836065 4.477445 5.889216 4.526746 0.971648 2.863696 3.147619 5.886926 5.729415 2.900219 6.695832 4.185477 3.608263 6.374757 6.155024 0.000000 3.701186 5.024092 3.973351 3.067700 3.455837 4.021891 5.124474 4.056293 1.524134 1.947134 2.339339 5.247785 4.971949 2.164241 6.070218 3.685473 3.312357 5.591605 5.460569 0.975038 0.000000 5.159860 5.916321 5.825545 5.619678 3.723491 3.421878 3.200864 4.252943 5.603957 2.820585 3.154022 2.745831 1.766268 2.925270 3.188165 4.380845 5.055709 2.863652 3.159406 5.597593 4.685547 0.000000 5.304005 6.081717 5.759704 5.937060 3.853404 3.697025 2.357647 3.717713 5.933882 3.050994 3.079060 3.222874 2.306872 3.155731 3.463441 3.903664 4.700185 1.912934 2.314212 5.887461 4.993819 0.976295 0.000000 4.692210 5.622424 5.315056 4.987574 3.334379 3.217503 3.133407 3.825971 4.746549 1.886517 2.327436 3.035289 2.172029 2.155843 3.664677 3.814680 4.380300 3.073929 3.311555 4.668483 3.737511 0.978871 1.526289 0.000000 3.475606 4.122975 3.190647 4.676257 2.639483 3.122335 2.986926 1.903104 5.239966 3.804730 3.391585 4.110933 3.961787 3.254259 4.107287 2.849910 3.289047 2.805998 1.878361 5.455638 4.999301 4.101459 3.573890 4.005319 0.000000 3.550620 4.004444 3.019215 4.852470 3.074171 3.601400 3.810196 2.446538 5.596117 4.600077 4.175440 4.726672 4.725588 3.977894 4.637417 3.415177 3.680473 3.644962 2.692194 5.887203 5.565005 5.031318 4.515874 4.935286 0.961361 0.000000 2.575479 3.289019 2.593590 3.761832 1.642958 2.173764 3.419392 2.220207 4.458421 3.255588 3.067391 3.420408 3.384188 2.525978 3.568562 3.040471 3.327468 3.256147 2.438104 4.782260 4.342800 3.779394 3.483664 3.582386 1.000261 1.560213 0.000000 3.761647 5.030883 2.861746 3.785342 3.999191 4.953878 5.065994 3.008475 3.028600 3.726339 3.249206 6.616128 6.440159 3.602586 7.146071 2.773415 1.823385 5.663579 5.248357 2.814266 3.046923 6.211735 6.054630 5.437429 4.239944 4.369863 3.994768 0.000000 2.962549 4.150622 1.918743 3.176381 3.397772 4.369131 5.161200 2.962821 2.929923 3.811496 3.444622 6.133944 6.084578 3.434666 6.608908 3.038800 2.236311 5.614616 5.058078 3.030813 3.272939 6.109850 5.967070 5.408612 3.762448 3.770116 3.430516 0.971433 0.000000 3.679699 5.012665 3.112088 3.369243 3.912662 4.804342 5.319574 3.484530 2.212808 3.321676 3.050919 6.425888 6.244303 3.276152 7.063955 3.147069 2.284166 5.911468 5.575936 1.866599 2.220854 6.015903 6.005438 5.159831 4.679772 4.934126 4.264191 0.980287 1.523342 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.659,1.2043,-.4173;1.9459,2.4499,-.9846;1.987,.1572,-1.3399;2.4492,1.0168,.7551;.234,1.0629,-.1136;-.2143,1.8805,.1768;-3.0819,-1.8389,-.6516;-.859,-1.8051,-1.262;2.3665,-.5526,1.8286;-.6855,-.8543,1.6384;-.8397,-1.5636,.9806;-1.7339,2.8421,.7376;-2.3112,2.0881,1.011;-.2967,-.139,1.0846;-2.1979,3.2715,.0139;-.8365,-2.542,-.6252;.1229,-2.751,-.5616;-3.4981,-1.0048,-.9064;-2.8227,-.5887,-1.473;2.0728,-1.4155,2.1649;1.1081,-1.3023,2.2496;-3.1098,.5751,1.4502;-3.4148,.0934,.6577;-2.3418,.043,1.742;-1.1093,-.0985,-2.0664;-.6069,.0142,-2.8783;-.5953,.397,-1.3658;1.9283,-2.5477,-.4075;2.0734,-1.6966,-.8528;2.0809,-2.325,.5349; 0.5259682 0.3988295 0.3293545 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= 388 RedAO= T EigKep= 1.36D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50002191211 -1012.50002191 1 1.009383168535e+03 -4.568303781112e+03 1.471036283013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT89.800S Tue Aug 1 18:59:19 2023 -24.51708 -24.51303 -24.50700 -19.03419 -19.02698 -19.02045 -19.00902 -19.00851 -19.00737 -19.00243 -19.00120 -19.00089 -6.72815 -1.06656 -1.02491 -1.02164 -0.92837 -0.91532 -0.91308 -0.90772 -0.89791 -0.89324 -0.89104 -0.88266 -0.87768 -0.45481 -0.44935 -0.43341 -0.43264 -0.42109 -0.41640 -0.41396 -0.41143 -0.40772 -0.39415 -0.37159 -0.36678 -0.33303 -0.32056 -0.30612 -0.30499 -0.29539 -0.29446 -0.29090 -0.28589 -0.27816 -0.27734 -0.27223 -0.25870 -0.25357 -0.23868 -0.23210 -0.23058 -0.22159 -0.21899 -0.21186 -0.20821 -0.20397 -0.20245 -0.19852 -0.19190 0.09122 0.12156 0.12820 0.13311 0.15416 0.16566 0.17590 0.18293 0.19933 0.20785 0.21375 0.22106 0.22525 0.23716 0.24141 0.24586 0.24894 0.25789 0.26288 0.27086 0.27298 0.28395 0.28817 0.29498 0.29587 0.30208 0.30731 0.31414 0.31683 0.31950 0.32789 0.33108 0.33987 0.34420 0.35087 0.35442 0.35525 0.35736 0.36239 0.36517 0.36978 0.37566 0.37999 0.38066 0.38907 0.39880 0.40000 0.40606 0.40752 0.41661 0.42533 0.43187 0.43589 0.44869 0.45489 0.46138 0.47140 0.47880 0.48298 0.51041 0.52148 0.52468 0.54450 0.55627 0.56163 0.56754 0.58636 0.59559 0.60374 0.61804 0.62047 0.62559 0.63219 0.63875 0.64295 0.65458 0.66147 0.66791 0.67808 0.69004 0.69729 0.70612 0.71899 0.71993 0.73377 0.74128 0.75671 0.76374 0.77316 0.78988 0.80071 0.82617 0.84605 0.90929 1.03367 1.05760 1.07164 1.07759 1.08137 1.09076 1.09547 1.10753 1.10936 1.12452 1.12725 1.13676 1.14859 1.15036 1.16166 1.16636 1.17658 1.17960 1.18432 1.19326 1.21086 1.21336 1.22337 1.24411 1.25743 1.26338 1.29481 1.31279 1.33722 1.34583 1.35800 1.37688 1.39194 1.39718 1.40263 1.41967 1.42118 1.43656 1.45323 1.45803 1.47486 1.48048 1.49069 1.49498 1.50263 1.51275 1.51392 1.52801 1.53205 1.53902 1.54368 1.54935 1.56380 1.56626 1.57689 1.58510 1.58971 1.60869 1.61049 1.62618 1.63728 1.65088 1.65616 1.65793 1.67623 1.69874 1.70532 1.72018 1.73196 1.75799 1.77527 1.78702 1.79913 1.81399 1.82879 1.83584 1.84212 1.86550 1.88649 1.89646 1.91808 1.93415 1.97131 1.99730 2.11880 2.13091 2.14159 2.18174 2.21558 2.23887 2.26399 2.31012 2.33491 2.33735 2.34982 2.36554 2.38258 2.39542 2.40969 2.42851 2.45155 2.47793 2.48750 2.51741 2.52239 2.55508 2.61641 2.63159 2.67067 2.68328 2.73162 2.75592 2.78995 2.79390 2.79941 2.82564 2.85248 2.85620 2.88743 2.90290 2.93269 2.94322 2.95966 3.00628 3.17084 3.19611 3.20238 3.20958 3.21335 3.22017 3.22989 3.23397 3.24244 3.24666 3.25834 3.25905 3.27005 3.27712 3.27791 3.29982 3.31782 3.32083 3.34528 3.40911 3.42324 3.44050 3.45927 3.47278 3.48242 3.48821 3.51058 3.66430 3.78274 3.79012 3.81345 3.81794 3.84517 3.85401 3.87671 3.91729 3.93007 3.93715 3.94167 3.96315 3.96985 3.97436 3.99954 4.01138 4.01576 4.02667 4.03497 4.04379 4.04979 4.05251 4.07029 4.08613 4.09730 4.11720 4.22342 4.35381 4.37358 4.51642 4.77819 4.78677 5.11303 5.12612 5.14324 5.14741 5.15372 5.16255 5.19620 5.24797 5.31298 5.46041 5.47666 5.51039 5.51472 5.53198 5.55706 5.57276 5.59564 5.61290 5.71276 5.74345 5.76579 5.77843 5.78517 5.79294 5.80578 5.81483 5.84907 6.44860 6.46947 6.48518 6.52567 6.56310 6.58350 6.59992 6.74485 6.77002 14.68423 49.99108 50.00555 50.02195 50.02721 50.03395 50.04666 50.06049 50.08527 50.10412 66.96356 66.98298 66.99097 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 29 30 B F F F O 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 1.080393 -0.381325 -0.499892 -0.443729 -1.061027 0.461273 0.278597 0.324085 0.295887 -0.768507 0.368330 -0.669566 0.405292 0.370928 0.239809 -0.754214 0.417767 -0.607016 0.332696 -0.659744 0.344850 -0.717871 0.373905 0.338884 -0.767211 0.291958 0.437789 -0.676236 0.282135 0.361758 -1.00000 -2.5943 0.6176 -3.1110 4.0976 -123.6565 -109.9287 -95.5748 -2.9437 3.4953 -2.7163 -13.9365 -0.2087 14.1452 -2.9437 3.4953 -2.7163 48.2000 26.7608 -49.0240 -37.8444 14.1910 -13.2162 1.9361 6.5120 -4.6565 29.6589 -2527.2595 -1651.8006 -853.0628 -19.7594 -1.3256 4.4596 -76.7559 -16.3352 28.0738 -670.4062 -622.7341 -436.2642 -29.9705 32.9052 34.0207 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF43 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5000219 RMSD=1.976e-09 Dipole=-0.9480542,1.0694744,0.7458968 Quadrupole=6.2142425,-10.025107,3.8108645,-4.1281207,-5.4780118,0.8607587 PG=C01 [X(B1F3H17O9)] 0 -1.2090862134 -1.6053820779 -0.5126746415 0 -2.5290831473 -1.8391119884 -0.9112165718 0 -1.0507577429 -1.9280125067 0.8751411802 0 -0.3267944373 -2.4413684009 -1.2588469596 0 -0.8406491528 -0.1963460001 -0.6592671854 0 -1.2407391261 0.2628116538 -1.4226803291 0 1.1175386266 3.0590045153 1.6371367924 0 0.591985021 0.8608121202 2.0919237081 0 1.5617175487 -2.4380919289 -1.0227229251 0 1.7934660282 0.6097384246 -0.7080763721 0 1.8952749103 0.7684124699 0.2531982352 0 -1.5231691475 1.7864093671 -2.4938653576 0 -0.7531349268 2.3335021845 -2.203853371 0 0.8748202246 0.2597438699 -0.7641405657 0 -2.3035285277 2.2869096924 -2.2410096298 0 1.5640345111 0.7963732146 2.1039988028 0 1.7210097538 -0.1698423854 2.2035892371 0 0.3427572521 3.5058602098 1.2711649941 0 -0.3728825054 2.8621160364 1.4255866446 0 2.442779981 -2.17937155 -0.7050878516 0 2.4558190444 -1.2155919914 -0.8522534286 0 0.7041317186 3.0759387922 -1.5368729344 0 0.5530834204 3.3960334069 -0.6269964751 0 1.2622857872 2.2843091725 -1.3955408178 0 -1.2065241873 1.1842865877 1.560386428 0 -1.8501490248 0.71420946 2.0979645728 0 -1.1356259122 0.65905479 0.7120783602 0 1.5929199664 -1.9736470477 1.9698903961 0 0.6550555034 -2.0803968309 1.740331016 0 2.043618651 -2.1535661001 1.1181496876 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2091,-1.6054,-.5127;-2.5291,-1.8391,-.9112;-1.0508,-1.928,.8751;-.3268,-2.4414,-1.2588;-.8406,-.1963,-.6593;-1.2407,.2628,-1.4227;1.1175,3.059,1.6371;.592,.8608,2.0919;1.5617,-2.4381,-1.0227;1.7935,.6097,-.7081;1.8953,.7684,.2532;-1.5232,1.7864,-2.4939;-.7531,2.3335,-2.2039;.8748,.2597,-.7641;-2.3035,2.2869,-2.241;1.564,.7964,2.104;1.721,-.1698,2.2036;.3428,3.5059,1.2712;-.3729,2.8621,1.4256;2.4428,-2.1794,-.7051;2.4558,-1.2156,-.8523;.7041,3.0759,-1.5369;.5531,3.396,-.627;1.2623,2.2843,-1.3955;-1.2065,1.1843,1.5604;-1.8501,.7142,2.098;-1.1356,.6591,.7121;1.5929,-1.9736,1.9699;.6551,-2.0804,1.7403;2.0436,-2.1536,1.1181; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF43 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1075.4189973246 30 30 30 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) -0.0346896727 0.000000 1.398520 0.000000 1.433594 2.320436 0.000000 1.426214 2.309466 2.311182 0.000000 1.463768 2.369170 2.323193 2.379846 0.000000 2.078283 2.517838 3.180533 2.859148 0.976574 0.000000 5.638384 6.616910 5.491128 6.381765 4.439063 4.768925 0.000000 4.013714 5.103872 3.457847 4.793351 3.277053 4.008606 2.305447 0.000000 2.937841 4.135923 3.269112 1.903219 3.305887 3.912622 6.122926 4.639415 0.000000 3.736343 4.972179 4.127513 3.756076 2.755126 3.136466 3.457717 3.057220 3.072780 0.000000 3.982276 5.265927 4.041860 4.186474 3.041156 3.591488 2.786929 2.255663 3.467118 0.979587 0.000000 3.940560 4.081794 5.036895 4.564065 2.786199 1.883761 5.065374 5.134206 5.433893 3.946348 4.502048 0.000000 4.310776 4.715465 5.265861 4.886122 2.965390 2.266219 4.333472 4.736229 5.433390 3.419633 3.937091 0.988114 0.000000 2.807952 4.001673 3.343856 2.997436 1.778160 2.215688 3.696066 2.932300 2.795892 0.984657 1.528087 3.327613 3.003912 0.000000 4.397145 4.340885 5.389378 5.218116 3.287626 2.428200 5.228752 5.402968 6.224949 4.684886 5.114377 0.960936 1.551539 4.048758 0.000000 4.506174 5.726335 3.971084 5.036560 3.795212 4.537500 2.353045 0.974258 4.498684 2.827585 1.880416 5.625954 5.127341 2.998201 6.004901 0.000000 4.245507 5.527365 3.540993 4.619718 3.841711 4.702018 3.333241 1.532780 3.947077 3.015094 2.171340 6.034708 5.640361 3.115767 6.479738 0.983937 0.000000 5.631616 6.448177 5.623672 6.497599 4.339741 4.503513 0.966386 2.780654 6.486783 3.795981 3.307595 4.540225 3.827683 3.868182 4.563336 3.086495 4.034821 0.000000 4.941117 5.675508 4.869069 5.944346 3.730900 3.952491 1.518181 2.319524 6.150537 3.784018 3.301913 4.224027 3.687392 3.622707 4.183561 2.911904 3.765959 0.974881 0.000000 3.701704 4.987754 3.842540 2.836518 3.836065 4.477445 5.889216 4.526746 0.971648 2.863696 3.147619 5.886926 5.729415 2.900219 6.695832 4.185477 3.608263 6.374757 6.155024 0.000000 3.701186 5.024092 3.973351 3.067700 3.455837 4.021891 5.124474 4.056293 1.524134 1.947134 2.339339 5.247785 4.971949 2.164241 6.070218 3.685473 3.312357 5.591605 5.460569 0.975038 0.000000 5.159860 5.916321 5.825545 5.619678 3.723491 3.421878 3.200864 4.252943 5.603957 2.820585 3.154022 2.745831 1.766268 2.925270 3.188165 4.380845 5.055709 2.863652 3.159406 5.597593 4.685547 0.000000 5.304005 6.081717 5.759704 5.937060 3.853404 3.697025 2.357647 3.717713 5.933882 3.050994 3.079060 3.222874 2.306872 3.155731 3.463441 3.903664 4.700185 1.912934 2.314212 5.887461 4.993819 0.976295 0.000000 4.692210 5.622424 5.315056 4.987574 3.334379 3.217503 3.133407 3.825971 4.746549 1.886517 2.327436 3.035289 2.172029 2.155843 3.664677 3.814680 4.380300 3.073929 3.311555 4.668483 3.737511 0.978871 1.526289 0.000000 3.475606 4.122975 3.190647 4.676257 2.639483 3.122335 2.986926 1.903104 5.239966 3.804730 3.391585 4.110933 3.961787 3.254259 4.107287 2.849910 3.289047 2.805998 1.878361 5.455638 4.999301 4.101459 3.573890 4.005319 0.000000 3.550620 4.004444 3.019215 4.852470 3.074171 3.601400 3.810196 2.446538 5.596117 4.600077 4.175440 4.726672 4.725588 3.977894 4.637417 3.415177 3.680473 3.644962 2.692194 5.887203 5.565005 5.031318 4.515874 4.935286 0.961361 0.000000 2.575479 3.289019 2.593590 3.761832 1.642958 2.173764 3.419392 2.220207 4.458421 3.255588 3.067391 3.420408 3.384188 2.525978 3.568562 3.040471 3.327468 3.256147 2.438104 4.782260 4.342800 3.779394 3.483664 3.582386 1.000261 1.560213 0.000000 3.761647 5.030883 2.861746 3.785342 3.999191 4.953878 5.065994 3.008475 3.028600 3.726339 3.249206 6.616128 6.440159 3.602586 7.146071 2.773415 1.823385 5.663579 5.248357 2.814266 3.046923 6.211735 6.054630 5.437429 4.239944 4.369863 3.994768 0.000000 2.962549 4.150622 1.918743 3.176381 3.397772 4.369131 5.161200 2.962821 2.929923 3.811496 3.444622 6.133944 6.084578 3.434666 6.608908 3.038800 2.236311 5.614616 5.058078 3.030813 3.272939 6.109850 5.967070 5.408612 3.762448 3.770116 3.430516 0.971433 0.000000 3.679699 5.012665 3.112088 3.369243 3.912662 4.804342 5.319574 3.484530 2.212808 3.321676 3.050919 6.425888 6.244303 3.276152 7.063955 3.147069 2.284166 5.911468 5.575936 1.866599 2.220854 6.015903 6.005438 5.159831 4.679772 4.934126 4.264191 0.980287 1.523342 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.659,1.2043,-.4173;1.9459,2.4499,-.9846;1.987,.1572,-1.3399;2.4492,1.0168,.7551;.234,1.0629,-.1136;-.2143,1.8805,.1768;-3.0819,-1.8389,-.6516;-.859,-1.8051,-1.262;2.3665,-.5526,1.8286;-.6855,-.8543,1.6384;-.8397,-1.5636,.9806;-1.7339,2.8421,.7376;-2.3112,2.0881,1.011;-.2967,-.139,1.0846;-2.1979,3.2715,.0139;-.8365,-2.542,-.6252;.1229,-2.751,-.5616;-3.4981,-1.0048,-.9064;-2.8227,-.5887,-1.473;2.0728,-1.4155,2.1649;1.1081,-1.3023,2.2496;-3.1098,.5751,1.4502;-3.4148,.0934,.6577;-2.3418,.043,1.742;-1.1093,-.0985,-2.0664;-.6069,.0142,-2.8783;-.5953,.397,-1.3658;1.9283,-2.5477,-.4075;2.0734,-1.6966,-.8528;2.0809,-2.325,.5349; 0.5259682 0.3988295 0.3293545 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= 388 RedAO= T EigKep= 1.36D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50002191211 -1012.50002191 1 1.009383168535e+03 -4.568303781112e+03 1.471036283013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4332.500S Tue Aug 1 19:09:36 2023 -24.51708 -24.51303 -24.50700 -19.03419 -19.02698 -19.02045 -19.00902 -19.00851 -19.00737 -19.00243 -19.00120 -19.00089 -6.72815 -1.06656 -1.02491 -1.02164 -0.92837 -0.91532 -0.91308 -0.90772 -0.89791 -0.89324 -0.89104 -0.88266 -0.87768 -0.45481 -0.44935 -0.43341 -0.43264 -0.42109 -0.41640 -0.41396 -0.41143 -0.40772 -0.39415 -0.37159 -0.36678 -0.33303 -0.32056 -0.30612 -0.30499 -0.29539 -0.29446 -0.29090 -0.28589 -0.27816 -0.27734 -0.27223 -0.25870 -0.25357 -0.23868 -0.23210 -0.23058 -0.22159 -0.21899 -0.21186 -0.20821 -0.20397 -0.20245 -0.19852 -0.19190 0.09122 0.12156 0.12820 0.13311 0.15416 0.16566 0.17590 0.18293 0.19933 0.20785 0.21375 0.22106 0.22525 0.23716 0.24141 0.24586 0.24894 0.25789 0.26288 0.27086 0.27298 0.28395 0.28817 0.29498 0.29587 0.30208 0.30731 0.31414 0.31683 0.31950 0.32789 0.33108 0.33987 0.34420 0.35087 0.35442 0.35525 0.35736 0.36239 0.36517 0.36978 0.37566 0.37999 0.38066 0.38907 0.39880 0.40000 0.40606 0.40752 0.41661 0.42533 0.43187 0.43589 0.44869 0.45489 0.46138 0.47140 0.47880 0.48298 0.51041 0.52148 0.52468 0.54450 0.55627 0.56163 0.56754 0.58636 0.59559 0.60374 0.61804 0.62047 0.62559 0.63219 0.63875 0.64295 0.65458 0.66147 0.66791 0.67808 0.69004 0.69729 0.70612 0.71899 0.71993 0.73377 0.74128 0.75671 0.76374 0.77316 0.78988 0.80071 0.82617 0.84605 0.90929 1.03367 1.05760 1.07164 1.07759 1.08137 1.09076 1.09547 1.10753 1.10936 1.12452 1.12725 1.13676 1.14859 1.15036 1.16166 1.16636 1.17658 1.17960 1.18432 1.19326 1.21086 1.21336 1.22337 1.24411 1.25743 1.26338 1.29481 1.31279 1.33722 1.34583 1.35800 1.37688 1.39194 1.39718 1.40263 1.41967 1.42118 1.43656 1.45323 1.45803 1.47486 1.48048 1.49069 1.49498 1.50263 1.51275 1.51392 1.52801 1.53205 1.53902 1.54368 1.54935 1.56380 1.56626 1.57689 1.58510 1.58971 1.60869 1.61049 1.62618 1.63728 1.65088 1.65616 1.65793 1.67623 1.69874 1.70532 1.72018 1.73196 1.75799 1.77527 1.78702 1.79913 1.81399 1.82879 1.83584 1.84212 1.86550 1.88649 1.89646 1.91808 1.93415 1.97131 1.99730 2.11880 2.13091 2.14159 2.18174 2.21558 2.23887 2.26399 2.31012 2.33491 2.33735 2.34982 2.36554 2.38258 2.39542 2.40969 2.42851 2.45155 2.47793 2.48750 2.51741 2.52239 2.55508 2.61641 2.63159 2.67067 2.68328 2.73162 2.75592 2.78995 2.79390 2.79941 2.82564 2.85248 2.85620 2.88743 2.90290 2.93269 2.94322 2.95966 3.00628 3.17084 3.19611 3.20238 3.20958 3.21335 3.22017 3.22989 3.23397 3.24244 3.24666 3.25834 3.25905 3.27005 3.27712 3.27791 3.29982 3.31782 3.32083 3.34528 3.40911 3.42324 3.44050 3.45927 3.47278 3.48242 3.48821 3.51058 3.66430 3.78274 3.79012 3.81345 3.81794 3.84517 3.85401 3.87671 3.91729 3.93007 3.93715 3.94167 3.96315 3.96985 3.97436 3.99954 4.01138 4.01576 4.02667 4.03497 4.04379 4.04979 4.05251 4.07029 4.08613 4.09730 4.11720 4.22342 4.35381 4.37358 4.51642 4.77819 4.78677 5.11303 5.12612 5.14324 5.14741 5.15372 5.16255 5.19620 5.24797 5.31298 5.46041 5.47666 5.51039 5.51472 5.53198 5.55706 5.57276 5.59564 5.61290 5.71276 5.74345 5.76579 5.77843 5.78517 5.79294 5.80578 5.81483 5.84907 6.44860 6.46947 6.48518 6.52567 6.56310 6.58350 6.59992 6.74485 6.77002 14.68423 49.99108 50.00555 50.02195 50.02721 50.03395 50.04666 50.06049 50.08527 50.10412 66.96356 66.98298 66.99097 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 29 30 B F F F O 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 1.080393 -0.381325 -0.499892 -0.443729 -1.061027 0.461273 0.278597 0.324085 0.295887 -0.768507 0.368330 -0.669566 0.405292 0.370928 0.239809 -0.754214 0.417767 -0.607016 0.332696 -0.659744 0.344850 -0.717871 0.373905 0.338884 -0.767211 0.291958 0.437789 -0.676236 0.282135 0.361758 -1.00000 -2.5943 0.6176 -3.1110 4.0976 -123.6565 -109.9287 -95.5748 -2.9437 3.4953 -2.7163 -13.9365 -0.2087 14.1452 -2.9437 3.4953 -2.7163 48.2000 26.7608 -49.0240 -37.8444 14.1910 -13.2162 1.9361 6.5120 -4.6565 29.6589 -2527.2595 -1651.8006 -853.0628 -19.7594 -1.3256 4.4596 -76.7559 -16.3352 28.0738 -670.4062 -622.7341 -436.2642 -29.9705 32.9052 34.0207 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF43 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5000219 RMSD=1.976e-09 Dipole=-0.9480542,1.0694744,0.7458968 Quadrupole=6.2142425,-10.025107,3.8108645,-4.1281207,-5.4780118,0.8607587 PG=C01 [X(B1F3H17O9)] 0 -1.2090862134 -1.6053820779 -0.5126746415 0 -2.5290831473 -1.8391119884 -0.9112165718 0 -1.0507577429 -1.9280125067 0.8751411802 0 -0.3267944373 -2.4413684009 -1.2588469596 0 -0.8406491528 -0.1963460001 -0.6592671854 0 -1.2407391261 0.2628116538 -1.4226803291 0 1.1175386266 3.0590045153 1.6371367924 0 0.591985021 0.8608121202 2.0919237081 0 1.5617175487 -2.4380919289 -1.0227229251 0 1.7934660282 0.6097384246 -0.7080763721 0 1.8952749103 0.7684124699 0.2531982352 0 -1.5231691475 1.7864093671 -2.4938653576 0 -0.7531349268 2.3335021845 -2.203853371 0 0.8748202246 0.2597438699 -0.7641405657 0 -2.3035285277 2.2869096924 -2.2410096298 0 1.5640345111 0.7963732146 2.1039988028 0 1.7210097538 -0.1698423854 2.2035892371 0 0.3427572521 3.5058602098 1.2711649941 0 -0.3728825054 2.8621160364 1.4255866446 0 2.442779981 -2.17937155 -0.7050878516 0 2.4558190444 -1.2155919914 -0.8522534286 0 0.7041317186 3.0759387922 -1.5368729344 0 0.5530834204 3.3960334069 -0.6269964751 0 1.2622857872 2.2843091725 -1.3955408178 0 -1.2065241873 1.1842865877 1.560386428 0 -1.8501490248 0.71420946 2.0979645728 0 -1.1356259122 0.65905479 0.7120783602 0 1.5929199664 -1.9736470477 1.9698903961 0 0.6550555034 -2.0803968309 1.740331016 0 2.043618651 -2.1535661001 1.1181496876 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2091,-1.6054,-.5127;-2.5291,-1.8391,-.9112;-1.0508,-1.928,.8751;-.3268,-2.4414,-1.2588;-.8406,-.1963,-.6593;-1.2407,.2628,-1.4227;1.1175,3.059,1.6371;.592,.8608,2.0919;1.5617,-2.4381,-1.0227;1.7935,.6097,-.7081;1.8953,.7684,.2532;-1.5232,1.7864,-2.4939;-.7531,2.3335,-2.2039;.8748,.2597,-.7641;-2.3035,2.2869,-2.241;1.564,.7964,2.104;1.721,-.1698,2.2036;.3428,3.5059,1.2712;-.3729,2.8621,1.4256;2.4428,-2.1794,-.7051;2.4558,-1.2156,-.8523;.7041,3.0759,-1.5369;.5531,3.396,-.627;1.2623,2.2843,-1.3955;-1.2065,1.1843,1.5604;-1.8501,.7142,2.098;-1.1356,.6591,.7121;1.5929,-1.9736,1.9699;.6551,-2.0804,1.7403;2.0436,-2.1536,1.1181; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF43 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1075.4189973246 30 30 30 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) -0.0346896727 0.000000 1.398520 0.000000 1.433594 2.320436 0.000000 1.426214 2.309466 2.311182 0.000000 1.463768 2.369170 2.323193 2.379846 0.000000 2.078283 2.517838 3.180533 2.859148 0.976574 0.000000 5.638384 6.616910 5.491128 6.381765 4.439063 4.768925 0.000000 4.013714 5.103872 3.457847 4.793351 3.277053 4.008606 2.305447 0.000000 2.937841 4.135923 3.269112 1.903219 3.305887 3.912622 6.122926 4.639415 0.000000 3.736343 4.972179 4.127513 3.756076 2.755126 3.136466 3.457717 3.057220 3.072780 0.000000 3.982276 5.265927 4.041860 4.186474 3.041156 3.591488 2.786929 2.255663 3.467118 0.979587 0.000000 3.940560 4.081794 5.036895 4.564065 2.786199 1.883761 5.065374 5.134206 5.433893 3.946348 4.502048 0.000000 4.310776 4.715465 5.265861 4.886122 2.965390 2.266219 4.333472 4.736229 5.433390 3.419633 3.937091 0.988114 0.000000 2.807952 4.001673 3.343856 2.997436 1.778160 2.215688 3.696066 2.932300 2.795892 0.984657 1.528087 3.327613 3.003912 0.000000 4.397145 4.340885 5.389378 5.218116 3.287626 2.428200 5.228752 5.402968 6.224949 4.684886 5.114377 0.960936 1.551539 4.048758 0.000000 4.506174 5.726335 3.971084 5.036560 3.795212 4.537500 2.353045 0.974258 4.498684 2.827585 1.880416 5.625954 5.127341 2.998201 6.004901 0.000000 4.245507 5.527365 3.540993 4.619718 3.841711 4.702018 3.333241 1.532780 3.947077 3.015094 2.171340 6.034708 5.640361 3.115767 6.479738 0.983937 0.000000 5.631616 6.448177 5.623672 6.497599 4.339741 4.503513 0.966386 2.780654 6.486783 3.795981 3.307595 4.540225 3.827683 3.868182 4.563336 3.086495 4.034821 0.000000 4.941117 5.675508 4.869069 5.944346 3.730900 3.952491 1.518181 2.319524 6.150537 3.784018 3.301913 4.224027 3.687392 3.622707 4.183561 2.911904 3.765959 0.974881 0.000000 3.701704 4.987754 3.842540 2.836518 3.836065 4.477445 5.889216 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5.239966 3.804730 3.391585 4.110933 3.961787 3.254259 4.107287 2.849910 3.289047 2.805998 1.878361 5.455638 4.999301 4.101459 3.573890 4.005319 0.000000 3.550620 4.004444 3.019215 4.852470 3.074171 3.601400 3.810196 2.446538 5.596117 4.600077 4.175440 4.726672 4.725588 3.977894 4.637417 3.415177 3.680473 3.644962 2.692194 5.887203 5.565005 5.031318 4.515874 4.935286 0.961361 0.000000 2.575479 3.289019 2.593590 3.761832 1.642958 2.173764 3.419392 2.220207 4.458421 3.255588 3.067391 3.420408 3.384188 2.525978 3.568562 3.040471 3.327468 3.256147 2.438104 4.782260 4.342800 3.779394 3.483664 3.582386 1.000261 1.560213 0.000000 3.761647 5.030883 2.861746 3.785342 3.999191 4.953878 5.065994 3.008475 3.028600 3.726339 3.249206 6.616128 6.440159 3.602586 7.146071 2.773415 1.823385 5.663579 5.248357 2.814266 3.046923 6.211735 6.054630 5.437429 4.239944 4.369863 3.994768 0.000000 2.962549 4.150622 1.918743 3.176381 3.397772 4.369131 5.161200 2.962821 2.929923 3.811496 3.444622 6.133944 6.084578 3.434666 6.608908 3.038800 2.236311 5.614616 5.058078 3.030813 3.272939 6.109850 5.967070 5.408612 3.762448 3.770116 3.430516 0.971433 0.000000 3.679699 5.012665 3.112088 3.369243 3.912662 4.804342 5.319574 3.484530 2.212808 3.321676 3.050919 6.425888 6.244303 3.276152 7.063955 3.147069 2.284166 5.911468 5.575936 1.866599 2.220854 6.015903 6.005438 5.159831 4.679772 4.934126 4.264191 0.980287 1.523342 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.659,1.2043,-.4173;1.9459,2.4499,-.9846;1.987,.1572,-1.3399;2.4492,1.0168,.7551;.234,1.0629,-.1136;-.2143,1.8805,.1768;-3.0819,-1.8389,-.6516;-.859,-1.8051,-1.262;2.3665,-.5526,1.8286;-.6855,-.8543,1.6384;-.8397,-1.5636,.9806;-1.7339,2.8421,.7376;-2.3112,2.0881,1.011;-.2967,-.139,1.0846;-2.1979,3.2715,.0139;-.8365,-2.542,-.6252;.1229,-2.751,-.5616;-3.4981,-1.0048,-.9064;-2.8227,-.5887,-1.473;2.0728,-1.4155,2.1649;1.1081,-1.3023,2.2496;-3.1098,.5751,1.4502;-3.4148,.0934,.6577;-2.3418,.043,1.742;-1.1093,-.0985,-2.0664;-.6069,.0142,-2.8783;-.5953,.397,-1.3658;1.9283,-2.5477,-.4075;2.0734,-1.6966,-.8528;2.0809,-2.325,.5349; 0.5259682 0.3988295 0.3293545 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= 660 RedAO= T EigKep= 3.85D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 738 738 738 738 738 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50656791795 -1012.54913769835 -0.042569780406 -1012.54938934446 -0.000251646106 -1012.54976176575 -0.000372421291 -1012.54979023902 -0.000028473273 -1012.54979146578 -0.000001226756 -1012.54979160552 -0.000000139739 -1012.54979162382 -0.000000018301 -1012.54979162406 -0.000000000237 -1012.54979162426 -0.000000000208 -1012.54979162 10 1.009230143435e+03 -4.568670401453e+03 1.471506158742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. 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5.41037 5.41893 5.42517 5.43317 5.43990 5.44497 5.46144 5.46518 5.48656 5.49622 5.50852 5.51618 5.52645 5.53674 5.54688 5.54938 5.56723 5.57780 5.58585 5.59434 5.61074 5.62613 5.64984 5.68101 5.69353 5.69625 5.69896 5.70751 5.71574 5.72009 5.72583 5.73946 5.74304 5.76236 5.77225 5.77550 5.79756 5.80297 5.83580 5.84463 5.85588 5.87687 5.89445 5.91394 5.92682 5.93313 5.94999 5.97740 5.99253 6.00275 6.00698 6.08988 6.10200 6.27195 6.56742 6.59709 6.64074 6.66032 6.68941 6.72176 6.78419 6.78968 6.79023 6.79469 6.80645 6.85325 6.86544 6.89619 6.92454 6.99183 7.00945 7.04006 7.05519 7.06642 7.07806 7.08147 7.09766 7.11741 7.12001 7.13135 7.13645 7.15003 7.15827 7.17035 7.19722 7.20036 7.21114 7.21465 7.24341 7.25461 7.27557 7.30120 7.35848 7.48479 7.50309 7.53334 7.56877 7.57794 7.80036 8.16343 8.19960 14.46243 14.46804 14.47378 14.48259 14.49311 14.49460 14.49574 14.50216 14.50639 14.50953 14.51352 14.51801 14.52099 14.52939 14.53448 14.55266 14.55591 14.55868 14.56826 14.57520 14.58542 14.59677 14.60340 14.63120 14.64646 14.69502 14.71803 14.77000 14.77860 14.78121 14.79385 14.79818 14.81426 14.83367 14.84288 14.89146 15.10511 15.17075 15.18336 15.19560 15.20165 15.20982 15.21606 15.22168 15.22520 16.12716 19.47860 19.48101 19.50368 19.50741 19.50999 19.53892 19.54105 19.54386 19.58049 19.59411 19.65379 19.70651 19.71295 19.76576 19.78415 50.11615 50.12685 50.15411 50.16234 50.16924 50.17032 50.18346 50.19275 50.33116 67.12892 67.19929 67.21801 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 29 30 B F F F O 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 1.462463 -0.565208 -0.485499 -0.508422 -1.265267 0.473215 0.252949 0.345495 0.301116 -0.810702 0.330959 -0.697712 0.464629 0.497546 0.205550 -0.732551 0.377572 -0.572341 0.298282 -0.629113 0.309770 -0.718778 0.355974 0.329116 -0.746838 0.234580 0.521436 -0.656621 0.286063 0.342336 -1.00000 -2.6694 0.4851 -2.8803 3.9569 -121.9771 -108.5486 -94.7365 -3.0058 3.4281 -2.6404 -13.5564 -0.1278 13.6842 -3.0058 3.4281 -2.6404 44.2666 24.0791 -46.7184 -36.2223 12.6722 -12.5840 1.7298 6.1714 -3.2364 28.4910 -2492.7212 -1632.3980 -848.5529 -18.4171 0.8102 2.8174 -73.1871 -16.7911 25.4336 -665.6712 -614.3340 -432.3111 -29.4959 32.7367 30.1974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF43 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5497916 RMSD=3.706e-09 Dipole=-0.8476697,1.094393,0.7122442 Quadrupole=6.0421727,-9.7446758,3.7025031,-4.1080607,-5.2745123,0.7803122 PG=C01 [X(B1F3H17O9)] 0 -1.2090862134 -1.6053820779 -0.5126746415 0 -2.5290831473 -1.8391119884 -0.9112165718 0 -1.0507577429 -1.9280125067 0.8751411802 0 -0.3267944373 -2.4413684009 -1.2588469596 0 -0.8406491528 -0.1963460001 -0.6592671854 0 -1.2407391261 0.2628116538 -1.4226803291 0 1.1175386266 3.0590045153 1.6371367924 0 0.591985021 0.8608121202 2.0919237081 0 1.5617175487 -2.4380919289 -1.0227229251 0 1.7934660282 0.6097384246 -0.7080763721 0 1.8952749103 0.7684124699 0.2531982352 0 -1.5231691475 1.7864093671 -2.4938653576 0 -0.7531349268 2.3335021845 -2.203853371 0 0.8748202246 0.2597438699 -0.7641405657 0 -2.3035285277 2.2869096924 -2.2410096298 0 1.5640345111 0.7963732146 2.1039988028 0 1.7210097538 -0.1698423854 2.2035892371 0 0.3427572521 3.5058602098 1.2711649941 0 -0.3728825054 2.8621160364 1.4255866446 0 2.442779981 -2.17937155 -0.7050878516 0 2.4558190444 -1.2155919914 -0.8522534286 0 0.7041317186 3.0759387922 -1.5368729344 0 0.5530834204 3.3960334069 -0.6269964751 0 1.2622857872 2.2843091725 -1.3955408178 0 -1.2065241873 1.1842865877 1.560386428 0 -1.8501490248 0.71420946 2.0979645728 0 -1.1356259122 0.65905479 0.7120783602 0 1.5929199664 -1.9736470477 1.9698903961 0 0.6550555034 -2.0803968309 1.740331016 0 2.043618651 -2.1535661001 1.1181496876