Gaussian 16 GINC-CIBELES2-200 LAMSABHI Optimization acidity/ CONF111 water EM64L-G16RevC.01 31-Jul-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 scrf=(smd,Solvent=Water) 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:-.9958,-1.4583,-.5456;-1.114,-.4057,-1.4923;-2.1561,-2.2449,-.6522;.1232,-2.2393,-.8996;-.805,-.9677,.7985;-1.613,-.5255,1.1415;2.1986,-1.5574,-.9525;.2368,.571,.9796;.2924,-1.7593,1.9557;1.5753,1.2232,-1.7219;.7251,.8166,-1.9247;.6653,4.0247,-1.5989;1.1108,3.1696,-1.6517;2.1504,.4647,-1.4639;-.149,3.8235,-1.1277;.6895,1.4373,.9783;1.0792,1.4787,.0843;2.9562,-.9653,-.8842;3.0174,-.7715,.0785;.9686,-2.13,2.5592;.7064,-1.8224,3.432;-1.7173,2.5391,.0438;-.8669,2.2714,.4477;-1.7252,2.0626,-.7928;-3.028,.4832,1.487;-3.6845,.0992,.8965;-2.6869,1.26,1.0018;2.9408,-.3642,1.7935;2.3105,-1.047,2.1097;2.3781,.4149,1.6803; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228491/Gau-19339.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228491/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF111 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1 1 1 1 5 5 5 6 7 8 9 10 10 10 10 12 12 14 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 8 9 25 18 16 20 11 13 14 17 13 15 18 17 23 19 28 21 29 23 24 27 26 27 29 30 1.4205 1.4059 1.4097 1.4435 0.9828 1.867 1.7804 1.7718 0.964 0.9775 0.9793 0.9639 2.0023 0.9862 1.8904 0.9656 0.9622 1.7408 0.9761 1.8438 0.9839 1.7644 0.9617 1.782 0.9788 0.9628 1.8693 0.9629 0.9773 0.9816 0.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 8 11 11 11 13 13 14 13 8 8 17 7 7 14 9 9 21 23 23 24 6 6 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 8 9 8 9 9 13 14 17 14 17 17 15 17 23 23 14 19 19 21 29 29 24 27 27 26 27 27 29 30 30 107.1837 108.0141 112.3162 109.0273 111.7012 108.4934 111.6689 116.3693 122.3796 93.098 118.6797 87.676 102.2871 104.1806 91.5278 150.895 76.9513 90.4066 103.4176 102.9329 90.5945 93.1115 96.7262 103.8358 101.1165 104.481 97.7304 103.8776 103.316 92.9786 95.8778 101.4115 94.4119 104.5065 100.3964 95.589 102.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 5 10 10 10 18 16 22 20 5 5 5 10 10 10 18 16 22 20 6 8 9 13 14 17 19 23 27 29 6 8 9 13 14 17 19 23 27 29 25 16 20 12 18 16 28 22 25 28 25 16 20 12 18 16 28 22 25 28 3 7 7 22 1 1 1 1 1 2 3 7 7 22 1 1 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.5924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.1867 175.7659 167.2792 171.7728 166.9353 174.2637 167.8577 170.0248 171.9865 191.9972 171.3704 175.6464 186.219 182.3895 180.5159 182.8192 183.4904 173.9001 175.7118 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 2 2 2 3 3 3 4 4 4 1 1 6 6 9 9 1 1 6 6 8 8 1 1 8 8 9 9 11 14 17 11 11 13 13 14 14 11 11 13 13 17 17 8 8 17 17 7 7 14 14 9 9 21 21 23 23 24 24 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 25 25 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 25 6 8 9 6 8 9 6 8 9 17 23 17 23 17 23 21 29 21 29 21 29 26 27 26 27 26 27 15 15 15 8 23 8 23 8 23 7 19 7 19 7 19 24 27 24 27 29 30 29 30 19 30 19 30 6 26 6 26 68.9071 -36.2741 -141.3894 -51.5616 -156.7427 98.142 -171.7671 83.0518 -22.0635 -14.5769 77.7255 -129.405 -37.1026 111.8785 -155.8192 -162.0368 92.3904 -11.9448 -117.5176 79.2194 -26.3534 23.9884 -80.9343 141.6353 36.7127 -131.5204 123.557 41.1769 -107.4089 -48.3701 38.5785 -52.1254 141.5394 50.8356 -65.6385 -156.3423 -4.0027 -108.8676 140.4667 35.6018 87.0235 -17.8414 -63.9559 31.9854 38.9359 134.8772 12.8792 -90.945 111.5057 7.6815 -59.8933 37.0054 -166.0782 -69.1795 -39.5799 -140.5424 63.7478 -37.2147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1060.8650876680 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= 1.27D-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 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00265 0.00298 0.00324 0.00386 0.00433 0.00503 0.00609 0.00726 0.00837 0.00931 0.01055 0.01351 0.01495 0.01616 0.01777 0.02333 0.02420 0.02629 0.02880 0.03071 0.03273 0.03388 0.03984 0.04434 0.04532 0.04867 0.05037 0.05206 0.05342 0.05367 0.05530 0.05817 0.05940 0.06196 0.06277 0.06530 0.06789 0.06853 0.06937 0.07055 0.07393 0.07552 0.07897 0.07981 0.08531 0.08640 0.09008 0.09293 0.09464 0.09594 0.09980 0.10852 0.11105 0.12359 0.13872 0.16141 0.18135 0.22765 0.25164 0.26590 0.28653 0.34696 0.39807 0.42215 0.43999 0.45686 0.48108 0.48694 0.49250 0.50013 0.50545 0.51372 0.52240 0.52834 0.54154 0.54336 0.54802 0.54917 0.55034 0.55309 0.56061 0.56673 0.64683 -1.10133706e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.74824 2.67214 2.69071 2.70897 1.85371 3.43981 3.35744 3.44637 1.83525 1.85767 1.85827 1.83500 3.64719 1.85592 3.75154 1.83819 1.83672 3.46896 1.84334 3.69807 1.85503 3.47793 1.82338 3.45537 1.84619 1.83669 3.59844 1.82460 1.84849 1.85423 1.84519 1.86128 1.86687 1.95019 1.90469 1.97233 1.90498 1.95109 1.97002 2.09003 1.70229 2.07748 1.58602 1.71823 1.80984 1.55743 2.65068 1.32216 1.52399 1.79817 1.80199 1.46421 1.55531 1.59576 1.81520 1.78742 1.83522 1.69578 1.95178 1.78757 1.60441 1.57591 1.85880 1.59007 1.82960 1.65753 1.61580 1.79943 3.16529 3.19422 3.02614 2.89583 2.88699 2.80551 2.99790 2.78015 2.86724 2.94395 3.34979 3.04133 3.06524 3.28920 3.16586 3.10675 3.19066 3.32148 2.99506 3.14906 1.25037 -0.64817 -2.48214 -0.84897 -2.74751 1.70170 -2.97168 1.41298 -0.42100 -0.17609 1.33951 -2.20921 -0.69362 1.98601 -2.78158 -2.56098 1.73132 -0.00601 -1.99689 1.70437 -0.28652 0.58623 -1.24071 2.59859 0.77165 -2.06852 2.38773 0.59337 -1.73642 -0.94942 0.54728 -0.91660 2.28912 0.82524 -1.27344 -2.73732 -0.02822 -1.83668 2.10364 0.29518 1.51926 -0.28920 -0.82497 0.74828 1.00142 2.57466 0.42986 -1.37028 2.05341 0.25327 -1.19416 0.42221 -3.08502 -1.46866 -0.96527 -2.77902 0.82489 -0.98886 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00006 0.00001 -0.00007 -0.00003 -0.00000 0.00012 0.00006 0.00017 -0.00004 -0.00003 -0.00001 -0.00004 -0.00060 0.00002 0.00020 0.00000 -0.00007 -0.00052 -0.00002 0.00031 -0.00000 -0.00020 -0.00001 0.00011 -0.00001 0.00000 -0.00019 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 -0.00001 0.00004 0.00003 -0.00005 0.00001 -0.00003 0.00010 0.00006 -0.00007 -0.00006 0.00001 -0.00032 0.00004 -0.00006 0.00018 0.00001 -0.00007 0.00005 0.00004 -0.00000 0.00021 0.00037 0.00007 0.00008 -0.00010 0.00003 0.00036 -0.00001 0.00002 -0.00000 0.00004 -0.00019 0.00003 0.00018 -0.00014 -0.00000 -0.00020 0.00004 0.00033 0.00023 0.00002 -0.00014 0.00013 -0.00023 0.00026 -0.00022 0.00002 -0.00002 -0.00016 -0.00000 -0.00006 0.00019 0.00006 0.00012 -0.00011 0.00006 0.00007 0.00012 0.00001 0.00010 0.00014 0.00003 0.00009 0.00014 0.00003 -0.00031 -0.00012 -0.00027 -0.00008 -0.00021 -0.00001 0.00031 -0.00004 0.00025 -0.00010 0.00015 -0.00020 0.00009 0.00012 0.00016 0.00020 0.00019 0.00022 -0.00031 0.00007 -0.00033 0.00029 0.00029 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-0.00013 0.00002 -0.00006 -0.00008 0.00007 -0.00001 -0.00002 0.00002 -0.00013 -0.00010 0.00005 0.00008 0.00012 0.00001 0.00026 0.00015 0.00003 -0.00008 0.00026 0.00025 0.00023 0.00023 0.00002 0.00001 0.00037 0.00046 0.00047 -0.00005 -0.00012 -0.00008 -0.00015 -0.00009 -0.00017 0.00005 0.00003 0.00011 0.00009 -0.00006 -0.00008 0.00008 -0.00002 -0.00001 -0.00011 -0.00007 -0.00009 -0.00004 -0.00006 0.00003 0.00014 0.00008 0.00018 -0.00014 -0.00006 -0.00018 -0.00009 -0.00012 0.00000 -0.00001 -0.00009 -0.00003 0.00036 0.00008 0.00046 -0.00004 -0.00007 -0.00001 -0.00004 -0.00073 0.00001 0.00002 -0.00000 -0.00007 -0.00053 -0.00002 -0.00004 -0.00001 -0.00012 -0.00001 0.00014 0.00001 -0.00001 -0.00025 -0.00002 0.00000 -0.00004 -0.00006 -0.00001 -0.00003 0.00008 -0.00001 -0.00001 -0.00003 0.00015 0.00014 0.00012 -0.00029 -0.00021 0.00001 -0.00034 0.00006 -0.00016 0.00015 0.00012 -0.00019 0.00004 -0.00003 0.00008 0.00018 0.00040 0.00008 -0.00004 -0.00011 -0.00006 0.00047 -0.00004 0.00009 -0.00010 -0.00004 -0.00027 0.00006 0.00023 -0.00006 0.00001 -0.00001 -0.00011 0.00033 0.00024 0.00006 0.00013 0.00012 -0.00024 0.00047 -0.00013 0.00001 -0.00002 -0.00002 0.00005 -0.00021 0.00018 -0.00014 -0.00015 -0.00020 -0.00005 0.00001 0.00021 0.00002 -0.00003 0.00016 -0.00002 0.00001 0.00020 0.00002 -0.00033 -0.00010 -0.00040 -0.00017 -0.00016 0.00007 0.00043 -0.00003 0.00051 0.00006 0.00019 -0.00027 0.00034 0.00037 0.00040 0.00042 0.00021 0.00023 0.00006 0.00053 0.00014 0.00024 0.00017 -0.00009 -0.00016 0.00015 0.00007 0.00020 0.00005 -0.00032 -0.00047 0.00003 -0.00013 0.00010 -0.00001 0.00002 -0.00008 -0.00033 -0.00034 0.00011 0.00010 0.00060 0.00057 0.00069 0.00065 -0.00031 -0.00023 -0.00036 -0.00028 2.74813 2.67214 2.69071 2.70888 1.85368 3.44017 3.35752 3.44683 1.83521 1.85759 1.85826 1.83496 3.64646 1.85593 3.75156 1.83819 1.83664 3.46844 1.84333 3.69802 1.85501 3.47781 1.82337 3.45552 1.84620 1.83668 3.59819 1.82458 1.84849 1.85419 1.84513 1.86127 1.86684 1.95027 1.90467 1.97232 1.90495 1.95124 1.97016 2.09015 1.70200 2.07726 1.58603 1.71789 1.80990 1.55726 2.65083 1.32228 1.52380 1.79821 1.80196 1.46429 1.55550 1.59616 1.81528 1.78738 1.83511 1.69572 1.95225 1.78752 1.60451 1.57580 1.85876 1.58981 1.82965 1.65776 1.61574 1.79944 3.16528 3.19411 3.02647 2.89607 2.88705 2.80565 2.99803 2.77991 2.86771 2.94382 3.34980 3.04131 3.06521 3.28925 3.16565 3.10693 3.19052 3.32133 2.99486 3.14902 1.25038 -0.64796 -2.48212 -0.84901 -2.74735 1.70168 -2.97167 1.41318 -0.42098 -0.17641 1.33941 -2.20961 -0.69379 1.98586 -2.78151 -2.56056 1.73128 -0.00549 -1.99684 1.70455 -0.28680 0.58657 -1.24034 2.59898 0.77207 -2.06831 2.38796 0.59344 -1.73589 -0.94928 0.54752 -0.91643 2.28904 0.82509 -1.27329 -2.73724 -0.02802 -1.83663 2.10332 0.29470 1.51928 -0.28933 -0.82487 0.74827 1.00144 2.57457 0.42953 -1.37062 2.05352 0.25337 -1.19356 0.42277 -3.08434 -1.46801 -0.96558 -2.77926 0.82454 -0.98914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.001276 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.480532e-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 1 1 1 1 5 5 5 6 7 8 9 10 10 10 10 12 12 14 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 8 9 25 18 16 20 11 13 14 17 13 15 18 17 23 19 28 21 29 23 24 27 26 27 29 30 1.4543 1.414 1.4239 1.4335 0.9809 1.8203 1.7767 1.8237 0.9712 0.983 0.9834 0.971 1.93 0.9821 1.9852 0.9727 0.9719 1.8357 0.9755 1.9569 0.9816 1.8404 0.9649 1.8285 0.977 0.9719 1.9042 0.9655 0.9782 0.9812 0.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 8 11 11 11 13 13 14 13 8 8 17 7 7 14 9 9 21 23 23 24 6 6 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 8 9 8 9 9 13 14 17 14 17 17 15 17 23 23 14 19 19 21 29 29 24 27 27 26 27 27 29 30 30 106.6434 106.9637 111.7379 109.1306 113.006 109.1472 111.7894 112.8739 119.7497 97.5338 119.0307 90.8722 98.4474 103.6963 89.234 151.8729 75.7542 87.318 103.0276 103.2463 83.8931 89.113 91.4305 104.0035 102.4115 105.1503 97.1612 111.829 102.42 91.9262 90.2929 106.5015 91.1045 104.8283 94.9694 92.5783 103.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 5 10 10 10 18 16 22 20 5 5 5 10 10 10 18 16 22 6 8 9 13 14 17 19 23 27 29 6 8 9 13 14 17 19 23 27 25 16 20 12 18 16 28 22 25 28 25 16 20 12 18 16 28 22 25 3 7 7 22 1 1 1 1 1 2 3 7 7 22 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.3578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.0153 173.385 165.9189 165.4125 160.7441 171.7671 159.291 164.2806 168.676 191.9288 174.2555 175.625 188.4573 181.3905 178.0035 182.8116 190.3069 171.6045 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 2 2 2 3 3 3 4 4 4 1 1 6 6 9 9 1 1 6 6 8 8 1 1 8 8 9 9 11 14 17 11 11 13 13 14 14 11 11 13 13 17 17 8 8 17 17 7 7 14 14 9 9 21 21 23 23 24 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 25 25 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 6 8 9 6 8 9 6 8 9 17 23 17 23 17 23 21 29 21 29 21 29 26 27 26 27 26 27 15 15 15 8 23 8 23 8 23 7 19 7 19 7 19 24 27 24 27 29 30 29 30 19 30 19 30 6 26 6 71.6407 -37.1372 -142.2162 -48.6427 -157.4206 97.5004 -170.2646 80.9575 -24.1215 -10.0889 76.7483 -126.5785 -39.7413 113.7901 -159.3727 -146.7334 99.1971 -0.3441 -114.4136 97.653 -16.4165 33.5886 -71.0873 148.888 44.2121 -118.5172 136.8068 33.9979 -99.4897 -54.3977 31.3569 -52.5171 131.1571 47.283 -72.9627 -156.8367 -1.617 -105.234 120.5295 16.9125 87.047 -16.5701 -47.2672 42.873 57.3769 147.5171 24.6291 -78.5112 117.6516 14.5113 -68.4204 24.1906 -176.7588 -84.1478 -55.3059 -159.2262 47.2629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0336002712 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.9958,-1.4583,-.5456;-1.114,-.4058,-1.4923;-2.1561,-2.2449,-.6522;.1232,-2.2394,-.8996;-.805,-.9677,.7985;-1.6129,-.5255,1.1415;2.1986,-1.5574,-.9525;.2368,.571,.9796;.2924,-1.7593,1.9557;1.5753,1.2232,-1.7219;.7252,.8166,-1.9247;.6653,4.0247,-1.5989;1.1108,3.1696,-1.6516;2.1504,.4647,-1.4639;-.149,3.8235,-1.1277;.6895,1.4373,.9783;1.0792,1.4787,.0843;2.9562,-.9653,-.8842;3.0174,-.7715,.0785;.9686,-2.13,2.5592;.7064,-1.8224,3.432;-1.7173,2.5391,.0438;-.8669,2.2714,.4477;-1.7252,2.0626,-.7928;-3.028,.4832,1.487;-3.6844,.0992,.8965;-2.6869,1.26,1.0018;2.9408,-.3642,1.7935;2.3105,-1.047,2.1097;2.3781,.4149,1.6803; 0.000000 1.420523 0.000000 1.405874 2.274727 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0.962165 1.513036 4.084313 0.000000 3.680594 3.571138 4.930961 4.167124 2.837227 3.029916 3.869571 0.977457 3.366190 2.849784 2.968831 3.652008 3.177266 3.007408 3.291206 0.000000 3.650805 3.293474 4.987496 3.963120 3.169446 3.518840 3.397965 1.528160 3.821773 1.890418 2.144754 3.080000 2.423562 2.138387 2.911234 0.976103 0.000000 3.996989 4.153222 5.275115 3.106387 4.120517 5.017408 0.963988 3.637281 3.973865 2.719978 3.039022 5.537062 4.592627 1.740823 5.712670 3.792067 3.230296 0.000000 4.119065 4.435003 5.428587 3.389351 3.894602 4.757177 1.533300 3.216597 3.453319 3.049576 3.433578 5.599069 4.707563 2.158481 5.709234 3.332854 2.969927 0.983918 0.000000 3.734976 4.870790 4.482147 3.562308 2.756204 3.353878 3.764708 3.213379 0.979261 5.471686 5.370975 7.433821 6.770312 4.930993 7.091241 3.911848 4.377222 4.143014 3.492443 0.000000 4.341823 5.437742 5.005236 4.390473 3.154388 3.508243 4.639006 3.458763 1.534572 6.049186 5.971522 7.713649 7.136335 5.593369 7.307432 4.080040 4.716299 4.942252 4.206064 0.961744 0.000000 4.104541 3.375792 4.854294 5.206842 3.701300 3.256961 5.753967 2.927060 5.115705 3.961084 3.578774 3.253058 3.357111 4.640610 2.341237 2.807109 2.991059 5.914751 5.777470 5.944882 6.031366 0.000000 3.861852 3.315411 4.823798 4.810666 3.258624 2.976669 5.100747 2.095808 4.456947 3.430763 3.206180 3.100101 3.020856 4.002821 2.325129 1.843797 2.132544 5.183340 4.948117 5.215304 5.304772 0.978766 0.000000 3.604133 2.637387 4.331338 4.683457 3.544238 3.233010 5.340949 3.035714 5.121658 3.529971 2.972857 3.195954 3.163199 4.245418 2.386851 3.059119 2.995776 5.576047 5.593171 6.005817 6.233356 0.962795 1.522841 0.000000 3.468566 3.651022 3.574777 4.799790 2.742404 1.771800 6.118195 3.305127 4.034026 5.659891 5.083024 5.975426 5.847866 5.960190 5.126639 3.871532 4.452828 6.597882 6.332881 4.893979 4.800514 2.833294 2.991320 3.064183 0.000000 3.425557 3.545216 3.198316 4.815872 3.072291 2.177486 6.385368 3.950372 4.515640 5.981929 5.283780 6.368431 6.238158 6.304775 5.519650 4.574759 5.025433 6.957207 6.807512 5.420763 5.422298 3.248061 3.585840 3.247650 0.962857 0.000000 3.555762 3.386659 3.911763 4.874126 2.923223 2.088247 5.968642 3.003815 4.347608 5.058238 4.517001 5.064091 5.011001 5.487393 4.188931 3.381097 3.882403 6.352476 6.125243 5.222974 5.188575 1.869272 2.154600 2.188553 0.977289 1.534146 0.000000 4.707990 5.219127 5.957891 4.325263 3.922431 4.603023 3.084670 2.974708 2.997803 4.091746 4.486502 5.995736 5.263656 3.452928 5.968023 2.996428 3.127851 2.744417 1.764399 2.755687 3.131043 5.760982 4.822495 5.860869 6.036465 6.701757 5.910644 0.000000 4.260453 5.011243 5.386385 3.906664 3.381122 4.074645 3.106511 2.862754 2.145675 4.513919 4.718391 6.494818 5.776431 3.883550 6.344421 3.174839 3.463780 3.063909 2.168335 1.781997 2.218690 5.775071 4.885690 5.863514 5.588277 6.222946 5.614556 0.981582 0.000000 4.454928 4.788842 5.750957 4.334221 3.580674 4.135562 3.294528 2.258416 3.025433 3.587817 3.986172 5.168857 4.505127 3.152833 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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:.3831,-1.2641,-1.0977;-.9161,-.6895,-1.4092;.3893,-2.5696,-1.641;1.3586,-.4743,-1.7701;.6495,-1.242,.3106;.0983,-1.8924,.7958;1.8023,1.3287,-1.3838;.021,.2591,1.1262;2.2938,-.902,.8915;-.9659,2.1665,-1.0931;-1.019,1.2355,-1.364;-3.5937,2.134,.0764;-2.7095,2.3253,-.2809;-.0043,2.3637,-1.1256;-3.5169,1.2102,.3684;-.4172,1.0329,1.5451;-.6868,1.5773,.782;1.8288,2.2679,-1.1383;2.0462,2.2572,-.1811;3.1755,-.5837,1.1886;3.3648,-1.0806,1.9938;-2.6995,-.5837,.8527;-2.0439,-.0317,1.3217;-2.2949,-.6885,-.0248;-1.188,-2.8684,1.6436;-1.399,-3.6089,1.061;-1.8631,-2.1901,1.4409;2.2725,2.0265,1.6307;2.6851,1.1397,1.5526;1.3279,1.8199,1.767; 0.4717058 0.4299195 0.3409664 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= 1.19D-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 1.07529589e-01 -1.63379909e+00 1.16790593e+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 0.002289541 0.003747628 0.008463338 0.001214606 0.008877397 -0.005743526 -0.009267017 -0.006599356 -0.001072734 0.009604396 -0.004607904 -0.002629013 0.001690517 0.001426419 0.002804622 0.001072872 -0.001169248 -0.001619166 -0.004549455 -0.003359556 -0.000618179 -0.001823413 -0.003609487 -0.000118975 -0.003524967 0.001845623 -0.003832833 0.001051923 0.004020994 0.000385304 -0.004531762 -0.002363756 -0.000989304 0.001596729 0.004896245 -0.001920177 0.003021029 -0.006003723 -0.000386916 0.000753353 -0.000362400 -0.000221632 -0.004909277 -0.000986138 0.003002424 0.001228013 0.001816144 0.001866917 0.001273784 0.000801392 -0.001675897 0.002810497 0.000681604 -0.001403684 0.000473435 -0.000125982 0.001666753 0.003019819 -0.002554818 -0.000140898 -0.000795358 0.000352052 0.003752313 -0.001613551 0.002594144 0.001927204 0.002588836 -0.000691180 0.001359320 -0.000502699 -0.001820595 -0.003786808 -0.000404613 0.000226876 0.002918216 -0.002534827 -0.001350590 -0.001212124 0.001062215 0.002542925 -0.001054679 0.003842376 -0.000651005 0.000222698 -0.001237510 -0.001412469 0.000745704 -0.002899494 0.003838765 -0.000688270 0.009604396 0.003117153 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59355988003 -1012.59356171215 -0.000001832122 -1012.59356170112 0.000000011029 -1012.59356173964 -0.000000038518 -1012.59356173995 -0.000000000311 -1012.59356174001 -0.000000000055 -1012.59356174 6 1.009303835971e+03 -4.572791317095e+03 1.472249070760e+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) PT25231.200S Tue Aug 1 00:35:50 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 1.083803 -0.490012 -0.465272 -0.497706 -1.061688 0.485041 0.318397 0.404295 0.410624 -0.769688 0.308641 -0.704134 0.372190 0.438150 0.325706 -0.779205 0.372514 -0.749501 0.422367 -0.734323 0.310733 -0.618808 0.355346 0.284000 -0.728783 0.318245 0.391543 -0.753857 0.411337 0.340047 -1.00000 -24.64289 -24.64201 -24.63456 -19.12741 -19.12709 -19.12099 -19.12005 -19.11966 -19.11628 -19.11229 -19.11105 -19.10924 -6.84982 -1.19284 -1.15148 -1.14699 -1.02599 -1.01800 -1.01413 -1.01036 -1.00576 -1.00365 -0.99636 -0.99403 -0.98766 -0.57132 -0.54011 -0.53326 -0.53251 -0.52850 -0.52631 -0.52410 -0.51826 -0.51653 -0.51039 -0.49435 -0.48968 -0.43560 -0.42642 -0.42026 -0.41514 -0.40980 -0.40776 -0.40363 -0.40204 -0.39946 -0.39296 -0.38527 -0.38066 -0.37660 -0.36654 -0.35305 -0.32711 -0.32227 -0.32198 -0.32075 -0.31891 -0.31596 -0.31334 -0.31149 -0.31058 -0.00339 0.02395 0.02740 0.03020 0.06862 0.07227 0.07534 0.08193 0.09038 0.11166 0.12090 0.12276 0.12863 0.13261 0.14122 0.14299 0.15040 0.15607 0.15955 0.16404 0.16925 0.17971 0.17989 0.18645 0.19181 0.20067 0.20175 0.20652 0.21311 0.22101 0.22251 0.22579 0.23349 0.23788 0.24397 0.24415 0.24983 0.25282 0.25723 0.26266 0.26332 0.26629 0.27095 0.27364 0.27549 0.28262 0.28581 0.29200 0.29959 0.30544 0.31355 0.31734 0.32617 0.33212 0.34626 0.35981 0.37404 0.37758 0.39056 0.40248 0.41381 0.41731 0.43397 0.43836 0.45634 0.46257 0.47269 0.50092 0.50347 0.50851 0.51698 0.52384 0.52785 0.54189 0.55112 0.55264 0.56041 0.56678 0.57094 0.57758 0.58912 0.59344 0.60415 0.61362 0.63695 0.64556 0.67116 0.67658 0.67743 0.68532 0.69594 0.72193 0.75518 0.79998 0.94665 0.95651 0.96982 0.97573 0.98075 0.98699 0.99447 1.00231 1.01272 1.01925 1.02211 1.03113 1.04320 1.04359 1.05691 1.06083 1.07096 1.07748 1.08097 1.08859 1.09941 1.11040 1.11626 1.12108 1.13050 1.15622 1.16297 1.19701 1.22647 1.25108 1.26091 1.26732 1.27327 1.28778 1.30705 1.31494 1.31843 1.32859 1.33183 1.34050 1.34829 1.35484 1.36681 1.37401 1.37473 1.38369 1.39964 1.40359 1.41351 1.42358 1.43597 1.44365 1.44576 1.46772 1.47868 1.48088 1.48940 1.50917 1.51308 1.51827 1.52213 1.53886 1.54172 1.55917 1.57004 1.58688 1.59287 1.59968 1.62422 1.62617 1.64120 1.66645 1.68678 1.70060 1.71955 1.74097 1.75860 1.76365 1.78168 1.78795 1.81201 1.81889 1.84414 1.86084 2.01223 2.03498 2.04877 2.09148 2.10471 2.14185 2.17794 2.19830 2.23197 2.23755 2.24135 2.27552 2.29227 2.30081 2.31453 2.32467 2.35637 2.37210 2.37905 2.39776 2.43305 2.46395 2.51054 2.56256 2.58977 2.63286 2.64653 2.67444 2.69587 2.70575 2.72473 2.73197 2.75225 2.76279 2.77147 2.77868 2.80763 2.83305 2.84485 2.88666 3.07660 3.09392 3.09917 3.10444 3.10942 3.12506 3.12784 3.13284 3.13546 3.14187 3.14821 3.15547 3.16033 3.16676 3.17562 3.18526 3.20767 3.21415 3.25444 3.31479 3.32674 3.33867 3.35175 3.35363 3.38562 3.39335 3.44012 3.54594 3.66698 3.68548 3.72927 3.73409 3.76084 3.77652 3.78342 3.79493 3.81187 3.81462 3.84669 3.85237 3.86207 3.87656 3.88593 3.91436 3.92032 3.92822 3.93605 3.93859 3.94823 3.95285 3.95895 3.97586 3.98126 4.00064 4.10126 4.21375 4.23825 4.37309 4.65179 4.66590 4.95940 5.01890 5.03401 5.04834 5.05597 5.06316 5.13475 5.17433 5.18519 5.33463 5.35910 5.38257 5.39626 5.40416 5.43632 5.45257 5.45502 5.49834 5.65384 5.66969 5.67232 5.68432 5.69295 5.71867 5.72643 5.74030 5.78966 6.34164 6.34506 6.37020 6.43610 6.45286 6.47584 6.51277 6.64502 6.65907 14.57261 49.87727 49.89542 49.90289 49.91339 49.93252 49.93663 49.94898 49.96861 49.99921 66.83951 66.86263 66.86817 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 1.064372 -0.506203 -0.443022 -0.482918 -1.013955 0.487097 0.322959 0.410561 0.404143 -0.770485 0.318694 -0.733637 0.363918 0.425034 0.355022 -0.764439 0.360440 -0.753612 0.398272 -0.741115 0.318307 -0.644638 0.338624 0.318892 -0.711095 0.316611 0.366835 -0.765850 0.396255 0.364932 -1.00000 6.98848354e-02 -2.55654324e+00 1.33247069e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1776 -6.4981 3.3868 7.3299 -128.3526 -114.8368 -104.7995 6.9748 8.1978 -6.5196 -12.3563 1.1595 11.1968 6.9748 8.1978 -6.5196 68.9781 -84.0783 -4.3789 -3.4188 -106.1135 5.0786 8.2601 -7.0560 10.6061 -23.7503 -2535.9931 -1721.0085 -967.7539 174.3198 58.8104 81.6715 -3.6521 48.3291 -9.7263 -813.5557 -481.6582 -565.5294 -39.9511 17.0041 -69.6298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5935617 7.519E-9 1.715E-5 2.9687258,-13.5940464,10.6253206,-0.04745,-1.7394347,2.9098783 C01 [X(B1F3H17O9)] -2.2453525 -0.4845248 1.7435318 -0.000027436 0.000046902 0.000011844 -0.000004676 -0.000035651 0.000020633 0.000002408 0.000013266 0.000005828 0.000000369 -0.000006153 -0.000003955 -0.000035312 -0.000024347 -0.000064531 0.000043641 0.000002618 0.000018349 0.000002396 -0.000007457 -0.000007333 0.000012789 0.000038452 0.000012096 -0.000003848 0.000004326 0.000014125 0.000008490 -0.000025930 -0.000019856 -0.000005381 0.000022791 0.000007139 -0.000001658 -0.000011417 0.000004411 -0.000002109 -0.000000028 -0.000003465 -0.000005632 0.000009166 0.000011382 0.000019586 0.000004428 -0.000003337 -0.000011687 -0.000020955 0.000000337 0.000005201 -0.000017045 -0.000011020 -0.000021183 -0.000018341 0.000003510 -0.000001544 0.000001647 -0.000027171 0.000008300 0.000001474 0.000010549 -0.000014291 -0.000010583 -0.000010204 -0.000007601 0.000020787 0.000009320 0.000032182 0.000004118 0.000004804 0.000002134 -0.000004230 0.000008146 -0.000022606 0.000028781 0.000012184 0.000008747 0.000010059 0.000017142 0.000011599 0.000000389 -0.000000332 -0.000017802 -0.000009298 -0.000015491 0.000006633 0.000000189 -0.000008574 0.000018292 -0.000017959 0.000003471 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:-.9075,-1.2344,-.5813;-.9692,-.0888,-1.475;-2.0836,-1.9868,-.8055;.2225,-2.0068,-.9735;-.7512,-.8333,.7861;-1.5715,-.4315,1.1437;2.0413,-1.4923,-.8189;.3294,.6188,.9784;.2871,-1.7835,1.8704;1.5759,1.2096,-1.7848;.7134,.77,-1.8616;.4032,3.8356,-1.7291;.9602,3.0384,-1.7515;2.1766,.4923,-1.4859;-.388,3.5367,-1.2502;.8362,1.4594,1.0325;1.1955,1.5622,.1315;2.8991,-1.0389,-.7767;2.9983,-.8058,.1717;.9656,-2.246,2.4114;.6141,-2.2467,3.31;-1.6306,2.3781,-.1391;-.8398,2.2654,.4233;-1.558,1.6293,-.7544;-3.0034,.596,1.6128;-3.7687,.2248,1.156;-2.6952,1.3227,1.0351;2.9155,-.297,1.9384;2.3007,-1.0139,2.2046;2.3152,.4476,1.7416; Gaussian 16 GINC-CIBELES2-200 LAMSABHI Optimization acidity/ CONF111 water 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:-.9075,-1.2344,-.5813;-.9692,-.0888,-1.475;-2.0836,-1.9868,-.8055;.2225,-2.0068,-.9735;-.7512,-.8333,.7861;-1.5715,-.4315,1.1437;2.0413,-1.4923,-.8189;.3294,.6188,.9784;.2871,-1.7835,1.8704;1.5759,1.2096,-1.7848;.7134,.77,-1.8616;.4032,3.8356,-1.7291;.9601,3.0384,-1.7515;2.1766,.4923,-1.4859;-.388,3.5367,-1.2502;.8362,1.4594,1.0325;1.1955,1.5622,.1315;2.8991,-1.0389,-.7767;2.9983,-.8058,.1717;.9656,-2.246,2.4114;.6141,-2.2467,3.31;-1.6306,2.3781,-.1391;-.8398,2.2654,.4233;-1.558,1.6293,-.7544;-3.0034,.596,1.6128;-3.7687,.2248,1.156;-2.6952,1.3227,1.0351;2.9155,-.297,1.9384;2.3007,-1.0139,2.2046;2.3152,.4476,1.7416; Optimization acidity/ CONF111 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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/water/CONF111/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 1 1 1 1 5 5 5 6 7 8 9 10 10 10 10 12 12 14 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 8 9 25 18 16 20 11 13 14 17 13 15 18 17 23 19 28 21 29 23 24 27 26 27 29 30 1.4543 1.414 1.4239 1.4335 0.9809 1.8203 1.7767 1.8237 0.9712 0.983 0.9834 0.971 1.93 0.9821 1.9852 0.9727 0.9719 1.8357 0.9755 1.9569 0.9816 1.8404 0.9649 1.8285 0.977 0.9719 1.9042 0.9655 0.9782 0.9812 0.9764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 8 11 11 11 13 13 14 13 8 8 17 7 7 14 9 9 21 23 23 24 6 6 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 8 9 8 9 9 13 14 17 14 17 17 15 17 23 23 14 19 19 21 29 29 24 27 27 26 27 27 29 30 30 106.6434 106.9637 111.7379 109.1306 113.006 109.1472 111.7894 112.8739 119.7497 97.5338 119.0307 90.8722 98.4474 103.6963 89.234 151.8729 75.7542 87.318 103.0276 103.2463 83.8931 89.113 91.4305 104.0035 102.4115 105.1503 97.1612 111.829 102.42 91.9262 90.2929 106.5015 91.1045 104.8283 94.9694 92.5783 103.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 5 10 10 10 18 16 22 20 5 5 5 10 10 10 18 16 22 20 6 8 9 13 14 17 19 23 27 29 6 8 9 13 14 17 19 23 27 29 25 16 20 12 18 16 28 22 25 28 25 16 20 12 18 16 28 22 25 28 3 7 7 22 1 1 1 1 1 2 3 7 7 22 1 1 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.3578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.0153 173.385 165.9189 165.4125 160.7441 171.7671 159.291 164.2806 168.676 191.9288 174.2555 175.625 188.4573 181.3905 178.0035 182.8116 190.3069 171.6045 180.4281 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 2 2 2 3 3 3 4 4 4 1 1 6 6 9 9 1 1 6 6 8 8 1 1 8 8 9 9 11 14 17 11 11 13 13 14 14 11 11 13 13 17 17 8 8 17 17 7 7 14 14 9 9 21 21 23 23 24 24 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 25 25 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 25 6 8 9 6 8 9 6 8 9 17 23 17 23 17 23 21 29 21 29 21 29 26 27 26 27 26 27 15 15 15 8 23 8 23 8 23 7 19 7 19 7 19 24 27 24 27 29 30 29 30 19 30 19 30 6 26 6 26 71.6407 -37.1372 -142.2162 -48.6427 -157.4206 97.5004 -170.2646 80.9575 -24.1215 -10.0889 76.7483 -126.5785 -39.7413 113.7901 -159.3727 -146.7334 99.1971 -0.3441 -114.4136 97.653 -16.4165 33.5886 -71.0873 148.888 44.2121 -118.5172 136.8068 33.9979 -99.4897 -54.3977 31.3569 -52.5171 131.1571 47.283 -72.9627 -156.8367 -1.617 -105.234 120.5295 16.9125 87.047 -16.5701 -47.2672 42.873 57.3769 147.5171 24.6291 -78.5112 117.6516 14.5113 -68.4204 24.1906 -176.7588 -84.1478 -55.3059 -159.2262 47.2629 -56.6575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00088 0.00108 0.00136 0.00186 0.00228 0.00248 0.00281 0.00300 0.00362 0.00398 0.00444 0.00480 0.00584 0.00633 0.00677 0.00700 0.00735 0.00805 0.00858 0.00886 0.00921 0.01000 0.01082 0.01103 0.01121 0.01212 0.01269 0.01364 0.01409 0.01537 0.01592 0.01614 0.01664 0.01762 0.01812 0.01913 0.02007 0.02077 0.02266 0.02682 0.02938 0.03327 0.03552 0.04242 0.04369 0.05079 0.05299 0.05747 0.05928 0.06482 0.06857 0.07214 0.07332 0.07797 0.08994 0.10520 0.13200 0.16043 0.18036 0.18649 0.19726 0.20387 0.25716 0.27109 0.34612 0.39348 0.39477 0.43663 0.44255 0.45278 0.45879 0.46131 0.46385 0.46864 0.48082 0.48394 0.48976 0.49299 0.49371 0.49740 0.50611 0.52588 0.52770 0.60455 Angle between quadratic step and forces= 65.83 degrees. 1 2 3 0.00088129 0.00000109 0.00000000 0.00000089 0.00000024 0.00000024 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.74824 2.67214 2.69071 2.70897 1.85371 3.43981 3.35744 3.44637 1.83525 1.85767 1.85827 1.83500 3.64719 1.85592 3.75154 1.83819 1.83672 3.46896 1.84334 3.69807 1.85503 3.47793 1.82338 3.45537 1.84619 1.83669 3.59844 1.82460 1.84849 1.85423 1.84519 1.86128 1.86687 1.95019 1.90469 1.97233 1.90498 1.95109 1.97002 2.09003 1.70229 2.07748 1.58602 1.71823 1.80984 1.55743 2.65068 1.32216 1.52399 1.79817 1.80199 1.46421 1.55531 1.59576 1.81520 1.78742 1.83522 1.69578 1.95178 1.78757 1.60441 1.57591 1.85880 1.59007 1.82960 1.65753 1.61580 1.79943 3.16529 3.19422 3.02614 2.89583 2.88699 2.80551 2.99790 2.78015 2.86724 2.94395 3.34979 3.04133 3.06524 3.28920 3.16586 3.10675 3.19066 3.32148 2.99506 3.14906 1.25037 -0.64817 -2.48214 -0.84897 -2.74751 1.70170 -2.97168 1.41298 -0.42100 -0.17609 1.33951 -2.20921 -0.69362 1.98601 -2.78158 -2.56098 1.73132 -0.00601 -1.99689 1.70437 -0.28652 0.58623 -1.24071 2.59859 0.77165 -2.06852 2.38773 0.59337 -1.73642 -0.94942 0.54728 -0.91660 2.28912 0.82524 -1.27344 -2.73732 -0.02822 -1.83668 2.10364 0.29518 1.51926 -0.28920 -0.82497 0.74828 1.00142 2.57466 0.42986 -1.37028 2.05341 0.25327 -1.19416 0.42221 -3.08502 -1.46866 -0.96527 -2.77902 0.82489 -0.98886 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 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 0.00001 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 -0.00027 -0.00001 0.00015 -0.00012 -0.00015 0.00123 -0.00013 0.00196 -0.00002 -0.00013 0.00000 -0.00003 0.00026 0.00002 -0.00010 -0.00003 -0.00002 -0.00068 0.00002 -0.00217 -0.00002 -0.00019 -0.00002 0.00004 0.00011 0.00001 -0.00054 -0.00002 0.00001 -0.00005 -0.00008 0.00005 0.00002 0.00010 -0.00007 0.00003 -0.00013 0.00040 0.00045 0.00138 -0.00111 -0.00154 -0.00007 -0.00130 0.00009 -0.00047 0.00067 0.00044 -0.00076 0.00001 -0.00004 0.00037 0.00047 0.00050 0.00011 -0.00030 -0.00000 -0.00023 0.00335 -0.00003 0.00057 -0.00032 -0.00098 -0.00078 0.00007 0.00094 0.00023 0.00009 -0.00044 -0.00059 0.00004 -0.00006 0.00060 0.00047 0.00044 0.00031 0.00106 -0.00025 0.00009 -0.00066 0.00001 0.00027 -0.00051 0.00072 -0.00025 -0.00096 -0.00024 0.00063 -0.00006 0.00080 -0.00024 -0.00022 0.00065 -0.00040 -0.00006 0.00080 -0.00024 -0.00142 -0.00076 -0.00146 -0.00079 0.00021 0.00087 0.00349 -0.00006 0.00406 0.00051 0.00265 -0.00090 0.00045 0.00066 0.00057 0.00078 -0.00023 -0.00003 0.00068 0.00339 0.00077 0.00113 0.00077 -0.00015 -0.00050 0.00092 0.00057 0.00072 0.00048 -0.00119 -0.00144 0.00018 -0.00006 -0.00003 -0.00032 -0.00028 -0.00058 -0.00069 -0.00083 -0.00013 -0.00026 0.00127 0.00157 0.00063 0.00093 0.00017 0.00128 0.00010 0.00121 -0.00027 -0.00001 0.00015 -0.00012 -0.00015 0.00123 -0.00013 0.00196 -0.00002 -0.00013 0.00000 -0.00003 0.00026 0.00002 -0.00010 -0.00003 -0.00002 -0.00068 0.00002 -0.00217 -0.00002 -0.00019 -0.00002 0.00004 0.00011 0.00001 -0.00054 -0.00002 0.00001 -0.00005 -0.00008 0.00005 0.00002 0.00010 -0.00007 0.00003 -0.00013 0.00040 0.00045 0.00138 -0.00111 -0.00154 -0.00007 -0.00130 0.00009 -0.00047 0.00067 0.00044 -0.00076 0.00001 -0.00004 0.00037 0.00047 0.00050 0.00011 -0.00030 -0.00000 -0.00023 0.00335 -0.00003 0.00057 -0.00032 -0.00098 -0.00078 0.00007 0.00094 0.00023 0.00009 -0.00044 -0.00059 0.00004 -0.00006 0.00060 0.00047 0.00044 0.00031 0.00106 -0.00025 0.00009 -0.00066 0.00001 0.00027 -0.00051 0.00072 -0.00025 -0.00096 -0.00024 0.00063 -0.00006 0.00080 -0.00024 -0.00022 0.00065 -0.00040 -0.00006 0.00080 -0.00024 -0.00142 -0.00076 -0.00146 -0.00079 0.00021 0.00087 0.00349 -0.00006 0.00406 0.00051 0.00265 -0.00090 0.00045 0.00065 0.00057 0.00078 -0.00023 -0.00003 0.00068 0.00339 0.00077 0.00113 0.00077 -0.00015 -0.00050 0.00092 0.00057 0.00072 0.00048 -0.00119 -0.00144 0.00018 -0.00006 -0.00003 -0.00032 -0.00028 -0.00058 -0.00069 -0.00083 -0.00013 -0.00026 0.00127 0.00157 0.00063 0.00093 0.00017 0.00128 0.00010 0.00121 2.74797 2.67213 2.69086 2.70884 1.85357 3.44104 3.35731 3.44833 1.83524 1.85754 1.85827 1.83497 3.64745 1.85594 3.75145 1.83816 1.83670 3.46829 1.84337 3.69590 1.85501 3.47774 1.82336 3.45542 1.84630 1.83669 3.59790 1.82458 1.84850 1.85418 1.84510 1.86133 1.86689 1.95029 1.90462 1.97236 1.90485 1.95150 1.97047 2.09140 1.70118 2.07594 1.58595 1.71693 1.80993 1.55695 2.65136 1.32260 1.52323 1.79819 1.80195 1.46458 1.55579 1.59627 1.81531 1.78712 1.83522 1.69555 1.95513 1.78754 1.60499 1.57559 1.85782 1.58929 1.82966 1.65847 1.61603 1.79953 3.16485 3.19363 3.02618 2.89577 2.88759 2.80598 2.99834 2.78046 2.86830 2.94370 3.34988 3.04068 3.06525 3.28947 3.16535 3.10747 3.19041 3.32052 2.99483 3.14970 1.25030 -0.64736 -2.48238 -0.84919 -2.74686 1.70130 -2.97174 1.41378 -0.42124 -0.17751 1.33875 -2.21067 -0.69441 1.98622 -2.78071 -2.55749 1.73125 -0.00195 -1.99639 1.70702 -0.28743 0.58668 -1.24005 2.59916 0.77243 -2.06875 2.38770 0.59405 -1.73303 -0.94865 0.54841 -0.91582 2.28898 0.82475 -1.27252 -2.73675 -0.02750 -1.83620 2.10244 0.29374 1.51944 -0.28927 -0.82500 0.74795 1.00113 2.57408 0.42917 -1.37111 2.05328 0.25301 -1.19290 0.42377 -3.08439 -1.46772 -0.96510 -2.77774 0.82499 -0.98765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.004693 0.000881 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.234188e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1078.6703188964 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) -0.0353270148 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.454308 0.000000 1.414035 2.300542 0.000000 1.423864 2.313167 2.312261 0.000000 1.433523 2.390449 2.374644 2.328379 0.000000 2.015240 2.708793 2.545759 3.191043 0.980943 0.000000 2.969608 3.385818 4.154445 1.896513 3.287624 4.246129 0.000000 2.719730 2.864634 3.974175 3.273388 1.820269 2.178038 3.258426 0.000000 2.781942 3.954983 3.580744 2.853368 1.776681 2.410468 3.224066 2.562895 0.000000 3.686305 2.873924 4.956571 3.582623 4.024693 4.601626 2.906807 3.088315 4.896922 0.000000 2.878329 1.928354 4.066825 2.956518 3.424400 3.961902 2.822893 2.869862 4.542094 0.971040 0.000000 5.361046 4.165221 6.398278 5.893890 5.427506 5.510017 5.647863 4.205228 6.674156 2.876526 3.084073 0.000000 4.807785 3.684882 5.950816 5.157918 4.935438 5.179910 4.750365 3.702000 6.068134 1.930011 2.284400 0.972727 0.000000 3.648534 3.199075 4.975757 3.213563 3.935919 4.670809 2.098088 3.082329 4.473783 0.982110 1.535926 3.792286 2.834211 0.000000 4.845758 3.678686 5.795046 5.583958 4.834853 4.783089 5.601666 3.741093 6.204739 3.091661 3.040003 0.971948 1.522211 3.987603 0.000000 3.591857 3.455983 4.876444 4.051601 2.799480 3.063412 3.686819 0.983034 3.394115 2.923475 2.977657 3.668829 3.203043 3.012390 3.320336 0.000000 3.570968 3.161100 4.921978 3.860801 3.155423 3.557445 3.308866 1.535354 3.878502 1.985231 2.198298 3.042683 2.404236 2.173296 2.883625 0.975455 0.000000 3.816680 4.044094 5.072151 2.853066 3.976154 4.903437 0.971175 3.525869 3.792724 2.796919 3.037538 5.558566 4.618931 1.835697 5.653849 3.710916 3.239311 0.000000 4.000714 4.355076 5.307977 3.233980 3.799591 4.686976 1.538887 3.130965 3.345478 3.148421 3.440659 5.647139 4.757182 2.260089 5.687384 3.247626 2.976441 0.981638 0.000000 3.672598 4.847799 4.439946 3.473748 2.754039 3.366957 3.487164 3.265755 0.983355 5.470046 5.236335 7.378759 6.727189 4.914710 6.977074 3.955767 4.444463 3.919198 3.349992 0.000000 4.299068 5.482658 4.927700 4.308029 3.198724 3.572773 4.433299 3.705203 1.547243 6.231194 5.988052 7.901379 7.326080 5.739768 7.432894 4.355646 4.994883 4.835485 4.196409 0.964891 0.000000 3.710667 2.882283 4.438726 4.833045 3.455853 3.089177 5.378237 2.861128 5.003504 3.788852 3.323797 2.964563 3.122139 4.457002 2.029996 2.881290 2.953960 5.709775 5.626798 5.884575 6.190681 0.000000 3.641794 3.026945 4.597676 4.618621 3.121162 2.885737 4.895319 2.094429 4.444957 3.438879 3.141595 2.939959 2.926958 3.985901 2.149639 1.956933 2.173015 5.132081 4.922044 5.250216 5.550325 0.976963 0.000000 2.941779 1.953857 3.654490 4.054590 3.014743 2.801765 4.764819 2.754319 4.684156 3.325504 2.669009 3.108705 3.052986 3.971748 2.291932 2.992335 2.893280 5.194795 5.248526 5.604380 6.021725 0.971932 1.519065 0.000000 3.543605 3.760441 3.655882 4.885697 2.792614 1.823740 5.976881 3.392729 4.068837 5.734945 5.090851 5.767842 5.743982 6.036952 4.866693 3.977955 4.556113 6.574387 6.329433 4.946452 4.903823 2.851262 2.980416 2.959843 0.000000 3.651567 3.854525 3.402728 5.044277 3.218973 2.293167 6.372218 4.120888 4.581808 6.179230 5.430775 6.226308 6.223532 6.511379 5.309249 4.769118 5.242300 7.056404 6.915435 5.485839 5.473286 3.299372 3.644135 3.241888 0.965536 0.000000 3.513878 3.357297 3.836002 4.861398 2.913690 2.086057 5.813439 3.106000 4.386378 5.119232 4.507240 4.853391 4.906139 5.547903 3.930330 3.534014 4.001412 6.336926 6.139365 5.294469 5.372849 1.904211 2.169225 2.142333 0.978177 1.540296 0.000000 4.673625 5.175458 5.947693 4.319125 3.880727 4.558770 3.129809 2.906489 3.020425 4.233911 4.519705 6.069595 5.344475 3.590955 5.981395 2.868603 3.111209 2.814748 1.840441 2.797243 3.313511 5.669134 4.791982 5.565398 5.994658 6.750012 5.909224 0.000000 4.254685 5.008743 5.406401 3.924944 3.370290 4.056896 3.072115 2.838110 2.181449 4.624295 4.715520 6.526236 5.819698 3.988004 6.314467 3.104126 3.486443 3.040944 2.159367 1.828505 2.363581 5.696827 4.877411 5.534585 5.574476 6.282626 5.637927 0.981214 0.000000 4.314024 4.628331 5.635901 4.216074 3.457848 4.029473 3.224011 2.134250 3.017928 3.682686 3.956357 5.213420 4.555225 3.230779 5.079430 1.927188 2.255744 2.982052 2.121868 3.086380 3.551530 4.778443 3.872493 4.756906 5.322205 6.116108 5.135098 0.976432 1.533135 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:.3831,-1.2641,-1.0977;-.9161,-.6895,-1.4092;.3893,-2.5696,-1.641;1.3586,-.4743,-1.7701;.6495,-1.242,.3106;.0983,-1.8924,.7958;1.8023,1.3287,-1.3838;.021,.2591,1.1262;2.2938,-.902,.8915;-.9659,2.1665,-1.0931;-1.019,1.2355,-1.364;-3.5937,2.134,.0764;-2.7095,2.3253,-.2809;-.0043,2.3637,-1.1256;-3.5169,1.2102,.3684;-.4172,1.0329,1.5451;-.6868,1.5773,.782;1.8288,2.2679,-1.1383;2.0462,2.2572,-.1811;3.1755,-.5837,1.1886;3.3648,-1.0806,1.9938;-2.6995,-.5837,.8527;-2.0439,-.0317,1.3217;-2.2949,-.6885,-.0248;-1.188,-2.8684,1.6436;-1.399,-3.6089,1.061;-1.8631,-2.1901,1.4409;2.2725,2.0265,1.6307;2.6851,1.1397,1.5526;1.3279,1.8199,1.767; 0.4717058 0.4299195 0.3409664 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= 1.19D-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 -1012.59356174000 -1012.59356174 1 1.009303844414e+03 -4.572791343141e+03 1.472249088363e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 4.65D+01 1.30D+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= 2.41D+00 1.53D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.59D-02 1.78D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.67D-04 9.67D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.62D-07 5.08D-05. 63 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 4.47D-10 1.51D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.85D-13 5.17D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.98D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 524 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.579 0.544 120.838 0.131 -0.749 114.756 113.393 0.772 114.123 0.205 -0.238 107.461 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9972S Tue Aug 1 00:56:38 2023 -24.64289 -24.64201 -24.63456 -19.12741 -19.12709 -19.12099 -19.12005 -19.11966 -19.11628 -19.11229 -19.11105 -19.10924 -6.84982 -1.19284 -1.15148 -1.14699 -1.02599 -1.01800 -1.01413 -1.01036 -1.00576 -1.00365 -0.99636 -0.99403 -0.98766 -0.57132 -0.54011 -0.53326 -0.53251 -0.52850 -0.52631 -0.52410 -0.51826 -0.51653 -0.51039 -0.49435 -0.48968 -0.43560 -0.42642 -0.42026 -0.41514 -0.40980 -0.40776 -0.40363 -0.40204 -0.39946 -0.39296 -0.38527 -0.38066 -0.37660 -0.36654 -0.35305 -0.32711 -0.32227 -0.32198 -0.32075 -0.31891 -0.31596 -0.31334 -0.31149 -0.31058 -0.00339 0.02395 0.02740 0.03020 0.06862 0.07227 0.07534 0.08193 0.09038 0.11166 0.12090 0.12276 0.12863 0.13261 0.14122 0.14299 0.15040 0.15607 0.15955 0.16404 0.16925 0.17971 0.17989 0.18645 0.19181 0.20067 0.20175 0.20652 0.21311 0.22101 0.22251 0.22579 0.23349 0.23788 0.24397 0.24415 0.24983 0.25282 0.25723 0.26266 0.26332 0.26629 0.27095 0.27364 0.27549 0.28262 0.28581 0.29200 0.29959 0.30544 0.31355 0.31734 0.32617 0.33212 0.34626 0.35981 0.37404 0.37758 0.39056 0.40248 0.41381 0.41731 0.43397 0.43836 0.45634 0.46257 0.47269 0.50092 0.50347 0.50851 0.51698 0.52384 0.52785 0.54189 0.55112 0.55264 0.56041 0.56678 0.57094 0.57758 0.58912 0.59344 0.60415 0.61362 0.63695 0.64556 0.67116 0.67658 0.67743 0.68532 0.69594 0.72193 0.75518 0.79998 0.94665 0.95651 0.96982 0.97573 0.98075 0.98699 0.99447 1.00231 1.01272 1.01925 1.02211 1.03113 1.04320 1.04359 1.05691 1.06083 1.07096 1.07748 1.08097 1.08859 1.09941 1.11040 1.11626 1.12108 1.13050 1.15622 1.16297 1.19701 1.22647 1.25108 1.26091 1.26732 1.27327 1.28778 1.30705 1.31494 1.31843 1.32859 1.33183 1.34050 1.34829 1.35484 1.36681 1.37401 1.37473 1.38369 1.39964 1.40359 1.41351 1.42358 1.43597 1.44365 1.44576 1.46772 1.47868 1.48088 1.48940 1.50917 1.51308 1.51827 1.52213 1.53886 1.54172 1.55917 1.57004 1.58688 1.59287 1.59968 1.62422 1.62617 1.64120 1.66645 1.68678 1.70060 1.71955 1.74097 1.75860 1.76365 1.78168 1.78795 1.81201 1.81889 1.84414 1.86084 2.01223 2.03498 2.04877 2.09148 2.10471 2.14185 2.17794 2.19830 2.23197 2.23755 2.24135 2.27552 2.29227 2.30081 2.31453 2.32467 2.35637 2.37210 2.37905 2.39776 2.43305 2.46395 2.51054 2.56256 2.58977 2.63286 2.64653 2.67444 2.69587 2.70575 2.72473 2.73197 2.75225 2.76279 2.77147 2.77868 2.80763 2.83305 2.84485 2.88666 3.07660 3.09392 3.09917 3.10444 3.10942 3.12506 3.12784 3.13284 3.13546 3.14187 3.14821 3.15547 3.16033 3.16676 3.17562 3.18526 3.20767 3.21414 3.25444 3.31479 3.32674 3.33867 3.35175 3.35363 3.38562 3.39335 3.44012 3.54594 3.66698 3.68548 3.72927 3.73409 3.76084 3.77652 3.78342 3.79493 3.81187 3.81462 3.84669 3.85237 3.86207 3.87656 3.88593 3.91436 3.92032 3.92822 3.93605 3.93859 3.94823 3.95285 3.95895 3.97586 3.98126 4.00064 4.10126 4.21375 4.23825 4.37309 4.65179 4.66590 4.95940 5.01890 5.03401 5.04834 5.05597 5.06316 5.13475 5.17433 5.18519 5.33463 5.35910 5.38257 5.39626 5.40416 5.43632 5.45257 5.45502 5.49834 5.65384 5.66969 5.67232 5.68432 5.69295 5.71867 5.72643 5.74030 5.78966 6.34164 6.34506 6.37020 6.43610 6.45286 6.47584 6.51277 6.64502 6.65907 14.57261 49.87727 49.89542 49.90289 49.91339 49.93252 49.93663 49.94898 49.96861 49.99921 66.83951 66.86263 66.86817 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 1.064371 -0.506203 -0.443021 -0.482918 -1.013955 0.487097 0.322959 0.410562 0.404143 -0.770485 0.318694 -0.733637 0.363918 0.425034 0.355023 -0.764439 0.360440 -0.753612 0.398272 -0.741115 0.318307 -0.644638 0.338623 0.318892 -0.711095 0.316611 0.366835 -0.765850 0.396255 0.364931 -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 1.064371 -0.506203 -0.443021 -0.482918 -0.526857 -0.026757 -0.014696 0.006562 -0.032381 -0.018664 0.012877 -0.027649 -0.004664 -1.00000 6.98850181e-02 -2.55654312e+00 1.33247081e+00 1.21579204e+02 5.43766892e-01 1.20837891e+02 1.30847975e-01 -7.49285799e-01 1.14755720e+02 -7.4471 -0.0007 -0.0003 0.0008 7.1858 17.1228 42.3043 44.9896 48.1645 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 42.1862 44.8760 47.9795 51.4901 60.6825 66.2520 74.3388 80.1132 86.6239 104.6338 112.0963 129.4763 135.6390 139.5401 153.7207 157.4046 170.2164 179.3416 187.2829 191.5184 201.4283 207.0600 219.5809 242.8026 245.7534 272.8208 347.6087 364.4176 380.2641 383.9060 391.2750 412.8580 425.9330 444.6770 449.1390 464.6011 500.5435 507.1087 510.3979 521.7794 535.3995 539.1985 558.5573 590.4494 636.4281 672.1951 684.8375 693.1248 711.9726 734.3329 757.2256 775.6107 791.8552 845.2667 878.5689 886.8472 951.8924 1058.5189 1242.1725 1614.4903 1625.5966 1642.4021 1646.1502 1652.8339 1663.0068 1664.9042 1673.9340 3405.7112 3421.5300 3428.8755 3463.8835 3488.7683 3502.5260 3535.6713 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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 -1012.5935617 2.296E-9 1.713E-5 0.2245941 0.250801 -1012.3427607 -1012.3418166 -1012.4243284 2.9687283,-13.5940485,10.6253202,-0.0474514,-1.7394341,2.9098769 C01 [X(B1F3H17O9)] -2.2453523 -0.4845248 1.743532 2.2753878 0.0541916 0.0227412 0.0399193 2.3074851 0.0846793 -0.0052834 0.031867 2.4663186 -0.7209453 -0.0161933 0.0206175 -0.0140695 -1.2170332 0.3173745 0.0240911 0.3506288 -0.9687956 -1.1234945 -0.3719609 -0.1392879 -0.3447479 -0.8388458 -0.1020675 -0.1186306 -0.1119221 -0.6719558 -1.2168157 0.2780993 0.162325 0.279914 -0.8204252 -0.1271967 0.163851 -0.1257159 -0.6692572 -1.1941489 0.0517082 -0.0720196 0.023884 -1.2461794 -0.1523981 -0.0366432 -0.1702813 -1.5874977 0.7652324 -0.2363024 -0.1703251 -0.2301604 0.5796123 0.0854871 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-0.000018356 0.000003486 -0.000001545 0.000001662 -0.000027140 0.000008276 0.000001480 0.000010551 -0.000014290 -0.000010584 -0.000010216 -0.000007597 0.000020787 0.000009317 0.000032171 0.000004115 0.000004798 0.000002138 -0.000004226 0.000008154 -0.000022599 0.000028778 0.000012185 0.000008746 0.000010058 0.000017142 0.000011601 0.000000389 -0.000000334 -0.000017861 -0.000009293 -0.000015498 0.000006666 0.000000228 -0.000008586 0.000018329 -0.000018005 0.000003484 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:-.9075,-1.2344,-.5813;-.9692,-.0888,-1.475;-2.0836,-1.9868,-.8055;.2225,-2.0068,-.9735;-.7512,-.8333,.7861;-1.5715,-.4315,1.1437;2.0413,-1.4923,-.8189;.3294,.6188,.9784;.2871,-1.7835,1.8704;1.5759,1.2096,-1.7848;.7134,.77,-1.8616;.4032,3.8356,-1.7291;.9602,3.0384,-1.7515;2.1766,.4923,-1.4859;-.388,3.5367,-1.2502;.8362,1.4594,1.0325;1.1955,1.5622,.1315;2.8991,-1.0389,-.7767;2.9983,-.8058,.1717;.9656,-2.246,2.4114;.6141,-2.2467,3.31;-1.6306,2.3781,-.1391;-.8398,2.2654,.4233;-1.558,1.6293,-.7544;-3.0034,.596,1.6128;-3.7687,.2248,1.156;-2.6952,1.3227,1.0351;2.9155,-.297,1.9384;2.3007,-1.0139,2.2046;2.3152,.4476,1.7416; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.9075,-1.2344,-.5813;-.9692,-.0888,-1.475;-2.0836,-1.9868,-.8055;.2225,-2.0068,-.9735;-.7512,-.8333,.7861;-1.5715,-.4315,1.1437;2.0413,-1.4923,-.8189;.3294,.6188,.9784;.2871,-1.7835,1.8704;1.5759,1.2096,-1.7848;.7134,.77,-1.8616;.4032,3.8356,-1.7291;.9601,3.0384,-1.7515;2.1766,.4923,-1.4859;-.388,3.5367,-1.2502;.8362,1.4594,1.0325;1.1955,1.5622,.1315;2.8991,-1.0389,-.7767;2.9983,-.8058,.1717;.9656,-2.246,2.4114;.6141,-2.2467,3.31;-1.6306,2.3781,-.1391;-.8398,2.2654,.4233;-1.558,1.6293,-.7544;-3.0034,.596,1.6128;-3.7687,.2248,1.156;-2.6952,1.3227,1.0351;2.9155,-.297,1.9384;2.3007,-1.0139,2.2046;2.3152,.4476,1.7416; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF111 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1078.6703188964 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) -0.0353270148 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.454308 0.000000 1.414035 2.300542 0.000000 1.423864 2.313167 2.312261 0.000000 1.433523 2.390449 2.374644 2.328379 0.000000 2.015240 2.708793 2.545759 3.191043 0.980943 0.000000 2.969608 3.385818 4.154445 1.896513 3.287624 4.246129 0.000000 2.719730 2.864634 3.974175 3.273388 1.820269 2.178038 3.258426 0.000000 2.781942 3.954983 3.580744 2.853368 1.776681 2.410468 3.224066 2.562895 0.000000 3.686305 2.873924 4.956571 3.582623 4.024693 4.601626 2.906807 3.088315 4.896922 0.000000 2.878329 1.928354 4.066825 2.956518 3.424400 3.961902 2.822893 2.869862 4.542094 0.971040 0.000000 5.361046 4.165221 6.398278 5.893890 5.427506 5.510017 5.647863 4.205228 6.674156 2.876526 3.084073 0.000000 4.807785 3.684882 5.950816 5.157918 4.935438 5.179910 4.750365 3.702000 6.068134 1.930011 2.284400 0.972727 0.000000 3.648534 3.199075 4.975757 3.213563 3.935919 4.670809 2.098088 3.082329 4.473783 0.982110 1.535926 3.792286 2.834211 0.000000 4.845758 3.678686 5.795046 5.583958 4.834853 4.783089 5.601666 3.741093 6.204739 3.091661 3.040003 0.971948 1.522211 3.987603 0.000000 3.591857 3.455983 4.876444 4.051601 2.799480 3.063412 3.686819 0.983034 3.394115 2.923475 2.977657 3.668829 3.203043 3.012390 3.320336 0.000000 3.570968 3.161100 4.921978 3.860801 3.155423 3.557445 3.308866 1.535354 3.878502 1.985231 2.198298 3.042683 2.404236 2.173296 2.883625 0.975455 0.000000 3.816680 4.044094 5.072151 2.853066 3.976154 4.903437 0.971175 3.525869 3.792724 2.796919 3.037538 5.558566 4.618931 1.835697 5.653849 3.710916 3.239311 0.000000 4.000714 4.355076 5.307977 3.233980 3.799591 4.686976 1.538887 3.130965 3.345478 3.148421 3.440659 5.647139 4.757182 2.260089 5.687384 3.247626 2.976441 0.981638 0.000000 3.672598 4.847799 4.439946 3.473748 2.754039 3.366957 3.487164 3.265755 0.983355 5.470046 5.236335 7.378759 6.727189 4.914710 6.977074 3.955767 4.444463 3.919198 3.349992 0.000000 4.299068 5.482658 4.927700 4.308029 3.198724 3.572773 4.433299 3.705203 1.547243 6.231194 5.988052 7.901379 7.326080 5.739768 7.432894 4.355646 4.994883 4.835485 4.196409 0.964891 0.000000 3.710667 2.882283 4.438726 4.833045 3.455853 3.089177 5.378237 2.861128 5.003504 3.788852 3.323797 2.964563 3.122139 4.457002 2.029996 2.881290 2.953960 5.709775 5.626798 5.884575 6.190681 0.000000 3.641794 3.026945 4.597676 4.618621 3.121162 2.885737 4.895319 2.094429 4.444957 3.438879 3.141595 2.939959 2.926958 3.985901 2.149639 1.956933 2.173015 5.132081 4.922044 5.250216 5.550325 0.976963 0.000000 2.941779 1.953857 3.654490 4.054590 3.014743 2.801765 4.764819 2.754319 4.684156 3.325504 2.669009 3.108705 3.052986 3.971748 2.291932 2.992335 2.893280 5.194795 5.248526 5.604380 6.021725 0.971932 1.519065 0.000000 3.543605 3.760441 3.655882 4.885697 2.792614 1.823740 5.976881 3.392729 4.068837 5.734945 5.090851 5.767842 5.743982 6.036952 4.866693 3.977955 4.556113 6.574387 6.329433 4.946452 4.903823 2.851262 2.980416 2.959843 0.000000 3.651567 3.854525 3.402728 5.044277 3.218973 2.293167 6.372218 4.120888 4.581808 6.179230 5.430775 6.226308 6.223532 6.511379 5.309249 4.769118 5.242300 7.056404 6.915435 5.485839 5.473286 3.299372 3.644135 3.241888 0.965536 0.000000 3.513878 3.357297 3.836002 4.861398 2.913690 2.086057 5.813439 3.106000 4.386378 5.119232 4.507240 4.853391 4.906139 5.547903 3.930330 3.534014 4.001412 6.336926 6.139365 5.294469 5.372849 1.904211 2.169225 2.142333 0.978177 1.540296 0.000000 4.673625 5.175458 5.947693 4.319125 3.880727 4.558770 3.129809 2.906489 3.020425 4.233911 4.519705 6.069595 5.344475 3.590955 5.981395 2.868603 3.111209 2.814748 1.840441 2.797243 3.313511 5.669134 4.791982 5.565398 5.994658 6.750012 5.909224 0.000000 4.254685 5.008743 5.406401 3.924944 3.370290 4.056896 3.072115 2.838110 2.181449 4.624295 4.715520 6.526236 5.819698 3.988004 6.314467 3.104126 3.486443 3.040944 2.159367 1.828505 2.363581 5.696827 4.877411 5.534585 5.574476 6.282626 5.637927 0.981214 0.000000 4.314024 4.628331 5.635901 4.216074 3.457848 4.029473 3.224011 2.134250 3.017928 3.682686 3.956357 5.213420 4.555225 3.230779 5.079430 1.927188 2.255744 2.982052 2.121868 3.086380 3.551530 4.778443 3.872493 4.756906 5.322205 6.116108 5.135098 0.976432 1.533135 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:.3831,-1.2641,-1.0977;-.9161,-.6895,-1.4092;.3893,-2.5696,-1.641;1.3586,-.4743,-1.7701;.6495,-1.242,.3106;.0983,-1.8924,.7958;1.8023,1.3287,-1.3838;.021,.2591,1.1262;2.2938,-.902,.8915;-.9659,2.1665,-1.0931;-1.019,1.2355,-1.364;-3.5937,2.134,.0764;-2.7095,2.3253,-.2809;-.0043,2.3637,-1.1256;-3.5169,1.2102,.3684;-.4172,1.0329,1.5451;-.6868,1.5773,.782;1.8288,2.2679,-1.1383;2.0462,2.2572,-.1811;3.1755,-.5837,1.1886;3.3648,-1.0806,1.9938;-2.6995,-.5837,.8527;-2.0439,-.0317,1.3217;-2.2949,-.6885,-.0248;-1.188,-2.8684,1.6436;-1.399,-3.6089,1.061;-1.8631,-2.1901,1.4409;2.2725,2.0265,1.6307;2.6851,1.1397,1.5526;1.3279,1.8199,1.767; 0.4717058 0.4299195 0.3409664 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= 1.19D-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 -1012.59356174001 -1012.59356174 1 1.009303834158e+03 -4.572791343901e+03 1.472249099380e+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. PT135.400S Tue Aug 1 00:56:56 2023 -24.64289 -24.64201 -24.63456 -19.12741 -19.12709 -19.12099 -19.12005 -19.11966 -19.11628 -19.11229 -19.11105 -19.10924 -6.84982 -1.19284 -1.15148 -1.14699 -1.02599 -1.01800 -1.01413 -1.01036 -1.00576 -1.00365 -0.99636 -0.99403 -0.98766 -0.57132 -0.54011 -0.53326 -0.53251 -0.52850 -0.52631 -0.52410 -0.51826 -0.51653 -0.51039 -0.49435 -0.48968 -0.43560 -0.42642 -0.42026 -0.41514 -0.40980 -0.40776 -0.40363 -0.40204 -0.39946 -0.39296 -0.38527 -0.38066 -0.37660 -0.36654 -0.35305 -0.32711 -0.32227 -0.32198 -0.32075 -0.31891 -0.31596 -0.31334 -0.31149 -0.31058 -0.00339 0.02395 0.02740 0.03020 0.06862 0.07227 0.07534 0.08193 0.09038 0.11166 0.12090 0.12276 0.12863 0.13261 0.14122 0.14299 0.15040 0.15607 0.15955 0.16404 0.16925 0.17971 0.17989 0.18645 0.19181 0.20067 0.20175 0.20652 0.21311 0.22101 0.22251 0.22579 0.23349 0.23788 0.24397 0.24415 0.24983 0.25282 0.25723 0.26266 0.26332 0.26629 0.27095 0.27364 0.27549 0.28262 0.28581 0.29200 0.29959 0.30544 0.31355 0.31734 0.32617 0.33212 0.34626 0.35981 0.37404 0.37758 0.39056 0.40248 0.41381 0.41731 0.43397 0.43836 0.45634 0.46257 0.47269 0.50092 0.50347 0.50851 0.51698 0.52384 0.52785 0.54189 0.55112 0.55264 0.56041 0.56678 0.57094 0.57758 0.58912 0.59344 0.60415 0.61362 0.63695 0.64556 0.67116 0.67658 0.67743 0.68532 0.69594 0.72193 0.75518 0.79998 0.94665 0.95651 0.96982 0.97573 0.98075 0.98699 0.99447 1.00231 1.01272 1.01925 1.02211 1.03113 1.04320 1.04359 1.05691 1.06083 1.07096 1.07748 1.08097 1.08859 1.09941 1.11040 1.11626 1.12108 1.13050 1.15622 1.16297 1.19701 1.22647 1.25108 1.26091 1.26732 1.27327 1.28778 1.30705 1.31494 1.31843 1.32859 1.33183 1.34050 1.34829 1.35484 1.36681 1.37401 1.37473 1.38369 1.39964 1.40359 1.41351 1.42358 1.43597 1.44365 1.44576 1.46772 1.47868 1.48088 1.48940 1.50917 1.51308 1.51827 1.52213 1.53886 1.54172 1.55917 1.57004 1.58688 1.59287 1.59968 1.62422 1.62617 1.64120 1.66645 1.68678 1.70060 1.71955 1.74097 1.75860 1.76365 1.78168 1.78795 1.81201 1.81889 1.84414 1.86084 2.01223 2.03498 2.04877 2.09148 2.10471 2.14185 2.17794 2.19830 2.23197 2.23755 2.24135 2.27552 2.29227 2.30081 2.31453 2.32467 2.35637 2.37210 2.37905 2.39776 2.43305 2.46395 2.51054 2.56256 2.58977 2.63286 2.64653 2.67444 2.69587 2.70575 2.72473 2.73197 2.75225 2.76279 2.77147 2.77868 2.80763 2.83305 2.84485 2.88666 3.07660 3.09392 3.09917 3.10444 3.10942 3.12506 3.12784 3.13284 3.13546 3.14187 3.14821 3.15547 3.16033 3.16676 3.17562 3.18526 3.20767 3.21415 3.25444 3.31479 3.32674 3.33867 3.35175 3.35363 3.38562 3.39335 3.44012 3.54594 3.66698 3.68548 3.72927 3.73409 3.76084 3.77652 3.78342 3.79493 3.81187 3.81462 3.84669 3.85237 3.86207 3.87656 3.88593 3.91436 3.92032 3.92822 3.93605 3.93859 3.94823 3.95285 3.95895 3.97586 3.98126 4.00064 4.10126 4.21375 4.23825 4.37309 4.65179 4.66590 4.95940 5.01890 5.03401 5.04834 5.05597 5.06316 5.13475 5.17433 5.18519 5.33463 5.35910 5.38257 5.39626 5.40416 5.43632 5.45257 5.45502 5.49834 5.65384 5.66969 5.67232 5.68432 5.69295 5.71867 5.72643 5.74030 5.78966 6.34164 6.34506 6.37020 6.43610 6.45286 6.47584 6.51277 6.64502 6.65907 14.57261 49.87727 49.89542 49.90289 49.91339 49.93252 49.93663 49.94898 49.96861 49.99921 66.83951 66.86263 66.86817 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 1.064372 -0.506203 -0.443021 -0.482918 -1.013955 0.487097 0.322959 0.410561 0.404143 -0.770485 0.318694 -0.733637 0.363918 0.425034 0.355022 -0.764439 0.360440 -0.753612 0.398272 -0.741115 0.318307 -0.644638 0.338623 0.318892 -0.711095 0.316611 0.366835 -0.765851 0.396255 0.364932 -1.00000 0.1776 -6.4981 3.3868 7.3299 -128.3526 -114.8368 -104.7995 6.9748 8.1978 -6.5196 -12.3563 1.1595 11.1968 6.9748 8.1978 -6.5196 68.9781 -84.0783 -4.3789 -3.4188 -106.1136 5.0786 8.2601 -7.0560 10.6061 -23.7503 -2535.9931 -1721.0085 -967.7539 174.3198 58.8104 81.6715 -3.6521 48.3291 -9.7262 -813.5557 -481.6582 -565.5294 -39.9511 17.0041 -69.6298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-200 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF111 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5935617 RMSD=2.468e-09 Dipole=-2.2453526,-0.4845246,1.7435321 Quadrupole=2.968725,-13.5940465,10.6253215,-0.0474497,-1.7394349,2.9098798 PG=C01 [X(B1F3H17O9)] 0 -0.9075190155 -1.2344272248 -0.5812708118 0 -0.9692495315 -0.0887730279 -1.4749585167 0 -2.0835718743 -1.9868302028 -0.8055128862 0 0.2224934612 -2.0068472427 -0.9734801016 0 -0.7512179123 -0.8333289504 0.7860906672 0 -1.5714943573 -0.4314545502 1.1437110649 0 2.0413124875 -1.4922948872 -0.8189044563 0 0.3294419915 0.6187638502 0.9783903489 0 0.2870544598 -1.7835163123 1.8704017242 0 1.5758998901 1.2095644757 -1.7847575544 0 0.7134431065 0.7700471155 -1.8616383175 0 0.4032229063 3.8356132673 -1.7290765062 0 0.9601502908 3.0384138219 -1.7515008258 0 2.1765842833 0.4923367935 -1.485921638 0 -0.3879851639 3.5367388334 -1.2501738993 0 0.8361654813 1.4593927389 1.032525495 0 1.1954954282 1.5621931468 0.1315112123 0 2.8991352604 -1.0389266371 -0.7767429101 0 2.9982625704 -0.8058481667 0.1716559483 0 0.9655713116 -2.2460077424 2.4114225572 0 0.6140541082 -2.2467379653 3.3100047867 0 -1.6306077139 2.3781474815 -0.1391201934 0 -0.8397756783 2.2654133359 0.4233142895 0 -1.5579854637 1.6293065094 -0.7544377298 0 -3.0033645994 0.5960263421 1.6128146132 0 -3.7687221936 0.224788241 1.1560102437 0 -2.6952031793 1.3227139008 1.0350676636 0 2.9154596884 -0.296967 1.9384062009 0 2.3006707254 -1.0138649399 2.2046245998 0 2.3152117215 0.4475982763 1.7415718237 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 scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.9075,-1.2344,-.5813;-.9692,-.0888,-1.475;-2.0836,-1.9868,-.8055;.2225,-2.0068,-.9735;-.7512,-.8333,.7861;-1.5715,-.4315,1.1437;2.0413,-1.4923,-.8189;.3294,.6188,.9784;.2871,-1.7835,1.8704;1.5759,1.2096,-1.7848;.7134,.77,-1.8616;.4032,3.8356,-1.7291;.9601,3.0384,-1.7515;2.1766,.4923,-1.4859;-.388,3.5367,-1.2502;.8362,1.4594,1.0325;1.1955,1.5622,.1315;2.8991,-1.0389,-.7767;2.9983,-.8058,.1717;.9656,-2.246,2.4114;.6141,-2.2467,3.31;-1.6306,2.3781,-.1391;-.8398,2.2654,.4233;-1.558,1.6293,-.7544;-3.0034,.596,1.6128;-3.7687,.2248,1.156;-2.6952,1.3227,1.0351;2.9155,-.297,1.9384;2.3007,-1.0139,2.2046;2.3152,.4476,1.7416; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF111 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1078.6703188964 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) -0.0353270148 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.454308 0.000000 1.414035 2.300542 0.000000 1.423864 2.313167 2.312261 0.000000 1.433523 2.390449 2.374644 2.328379 0.000000 2.015240 2.708793 2.545759 3.191043 0.980943 0.000000 2.969608 3.385818 4.154445 1.896513 3.287624 4.246129 0.000000 2.719730 2.864634 3.974175 3.273388 1.820269 2.178038 3.258426 0.000000 2.781942 3.954983 3.580744 2.853368 1.776681 2.410468 3.224066 2.562895 0.000000 3.686305 2.873924 4.956571 3.582623 4.024693 4.601626 2.906807 3.088315 4.896922 0.000000 2.878329 1.928354 4.066825 2.956518 3.424400 3.961902 2.822893 2.869862 4.542094 0.971040 0.000000 5.361046 4.165221 6.398278 5.893890 5.427506 5.510017 5.647863 4.205228 6.674156 2.876526 3.084073 0.000000 4.807785 3.684882 5.950816 5.157918 4.935438 5.179910 4.750365 3.702000 6.068134 1.930011 2.284400 0.972727 0.000000 3.648534 3.199075 4.975757 3.213563 3.935919 4.670809 2.098088 3.082329 4.473783 0.982110 1.535926 3.792286 2.834211 0.000000 4.845758 3.678686 5.795046 5.583958 4.834853 4.783089 5.601666 3.741093 6.204739 3.091661 3.040003 0.971948 1.522211 3.987603 0.000000 3.591857 3.455983 4.876444 4.051601 2.799480 3.063412 3.686819 0.983034 3.394115 2.923475 2.977657 3.668829 3.203043 3.012390 3.320336 0.000000 3.570968 3.161100 4.921978 3.860801 3.155423 3.557445 3.308866 1.535354 3.878502 1.985231 2.198298 3.042683 2.404236 2.173296 2.883625 0.975455 0.000000 3.816680 4.044094 5.072151 2.853066 3.976154 4.903437 0.971175 3.525869 3.792724 2.796919 3.037538 5.558566 4.618931 1.835697 5.653849 3.710916 3.239311 0.000000 4.000714 4.355076 5.307977 3.233980 3.799591 4.686976 1.538887 3.130965 3.345478 3.148421 3.440659 5.647139 4.757182 2.260089 5.687384 3.247626 2.976441 0.981638 0.000000 3.672598 4.847799 4.439946 3.473748 2.754039 3.366957 3.487164 3.265755 0.983355 5.470046 5.236335 7.378759 6.727189 4.914710 6.977074 3.955767 4.444463 3.919198 3.349992 0.000000 4.299068 5.482658 4.927700 4.308029 3.198724 3.572773 4.433299 3.705203 1.547243 6.231194 5.988052 7.901379 7.326080 5.739768 7.432894 4.355646 4.994883 4.835485 4.196409 0.964891 0.000000 3.710667 2.882283 4.438726 4.833045 3.455853 3.089177 5.378237 2.861128 5.003504 3.788852 3.323797 2.964563 3.122139 4.457002 2.029996 2.881290 2.953960 5.709775 5.626798 5.884575 6.190681 0.000000 3.641794 3.026945 4.597676 4.618621 3.121162 2.885737 4.895319 2.094429 4.444957 3.438879 3.141595 2.939959 2.926958 3.985901 2.149639 1.956933 2.173015 5.132081 4.922044 5.250216 5.550325 0.976963 0.000000 2.941779 1.953857 3.654490 4.054590 3.014743 2.801765 4.764819 2.754319 4.684156 3.325504 2.669009 3.108705 3.052986 3.971748 2.291932 2.992335 2.893280 5.194795 5.248526 5.604380 6.021725 0.971932 1.519065 0.000000 3.543605 3.760441 3.655882 4.885697 2.792614 1.823740 5.976881 3.392729 4.068837 5.734945 5.090851 5.767842 5.743982 6.036952 4.866693 3.977955 4.556113 6.574387 6.329433 4.946452 4.903823 2.851262 2.980416 2.959843 0.000000 3.651567 3.854525 3.402728 5.044277 3.218973 2.293167 6.372218 4.120888 4.581808 6.179230 5.430775 6.226308 6.223532 6.511379 5.309249 4.769118 5.242300 7.056404 6.915435 5.485839 5.473286 3.299372 3.644135 3.241888 0.965536 0.000000 3.513878 3.357297 3.836002 4.861398 2.913690 2.086057 5.813439 3.106000 4.386378 5.119232 4.507240 4.853391 4.906139 5.547903 3.930330 3.534014 4.001412 6.336926 6.139365 5.294469 5.372849 1.904211 2.169225 2.142333 0.978177 1.540296 0.000000 4.673625 5.175458 5.947693 4.319125 3.880727 4.558770 3.129809 2.906489 3.020425 4.233911 4.519705 6.069595 5.344475 3.590955 5.981395 2.868603 3.111209 2.814748 1.840441 2.797243 3.313511 5.669134 4.791982 5.565398 5.994658 6.750012 5.909224 0.000000 4.254685 5.008743 5.406401 3.924944 3.370290 4.056896 3.072115 2.838110 2.181449 4.624295 4.715520 6.526236 5.819698 3.988004 6.314467 3.104126 3.486443 3.040944 2.159367 1.828505 2.363581 5.696827 4.877411 5.534585 5.574476 6.282626 5.637927 0.981214 0.000000 4.314024 4.628331 5.635901 4.216074 3.457848 4.029473 3.224011 2.134250 3.017928 3.682686 3.956357 5.213420 4.555225 3.230779 5.079430 1.927188 2.255744 2.982052 2.121868 3.086380 3.551530 4.778443 3.872493 4.756906 5.322205 6.116108 5.135098 0.976432 1.533135 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:.3831,-1.2641,-1.0977;-.9161,-.6895,-1.4092;.3893,-2.5696,-1.641;1.3586,-.4743,-1.7701;.6495,-1.242,.3106;.0983,-1.8924,.7958;1.8023,1.3287,-1.3838;.021,.2591,1.1262;2.2938,-.902,.8915;-.9659,2.1665,-1.0931;-1.019,1.2355,-1.364;-3.5937,2.134,.0764;-2.7095,2.3253,-.2809;-.0043,2.3637,-1.1256;-3.5169,1.2102,.3684;-.4172,1.0329,1.5451;-.6868,1.5773,.782;1.8288,2.2679,-1.1383;2.0462,2.2572,-.1811;3.1755,-.5837,1.1886;3.3648,-1.0806,1.9938;-2.6995,-.5837,.8527;-2.0439,-.0317,1.3217;-2.2949,-.6885,-.0248;-1.188,-2.8684,1.6436;-1.399,-3.6089,1.061;-1.8631,-2.1901,1.4409;2.2725,2.0265,1.6307;2.6851,1.1397,1.5526;1.3279,1.8199,1.767; 0.4717058 0.4299195 0.3409664 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= 1.19D-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 -1012.59356174001 -1012.59356174 1 1.009303834158e+03 -4.572791343901e+03 1.472249099380e+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. PT4912.800S Tue Aug 1 01:08:37 2023 -24.64289 -24.64201 -24.63456 -19.12741 -19.12709 -19.12099 -19.12005 -19.11966 -19.11628 -19.11229 -19.11105 -19.10924 -6.84982 -1.19284 -1.15148 -1.14699 -1.02599 -1.01800 -1.01413 -1.01036 -1.00576 -1.00365 -0.99636 -0.99403 -0.98766 -0.57132 -0.54011 -0.53326 -0.53251 -0.52850 -0.52631 -0.52410 -0.51826 -0.51653 -0.51039 -0.49435 -0.48968 -0.43560 -0.42642 -0.42026 -0.41514 -0.40980 -0.40776 -0.40363 -0.40204 -0.39946 -0.39296 -0.38527 -0.38066 -0.37660 -0.36654 -0.35305 -0.32711 -0.32227 -0.32198 -0.32075 -0.31891 -0.31596 -0.31334 -0.31149 -0.31058 -0.00339 0.02395 0.02740 0.03020 0.06862 0.07227 0.07534 0.08193 0.09038 0.11166 0.12090 0.12276 0.12863 0.13261 0.14122 0.14299 0.15040 0.15607 0.15955 0.16404 0.16925 0.17971 0.17989 0.18645 0.19181 0.20067 0.20175 0.20652 0.21311 0.22101 0.22251 0.22579 0.23349 0.23788 0.24397 0.24415 0.24983 0.25282 0.25723 0.26266 0.26332 0.26629 0.27095 0.27364 0.27549 0.28262 0.28581 0.29200 0.29959 0.30544 0.31355 0.31734 0.32617 0.33212 0.34626 0.35981 0.37404 0.37758 0.39056 0.40248 0.41381 0.41731 0.43397 0.43836 0.45634 0.46257 0.47269 0.50092 0.50347 0.50851 0.51698 0.52384 0.52785 0.54189 0.55112 0.55264 0.56041 0.56678 0.57094 0.57758 0.58912 0.59344 0.60415 0.61362 0.63695 0.64556 0.67116 0.67658 0.67743 0.68532 0.69594 0.72193 0.75518 0.79998 0.94665 0.95651 0.96982 0.97573 0.98075 0.98699 0.99447 1.00231 1.01272 1.01925 1.02211 1.03113 1.04320 1.04359 1.05691 1.06083 1.07096 1.07748 1.08097 1.08859 1.09941 1.11040 1.11626 1.12108 1.13050 1.15622 1.16297 1.19701 1.22647 1.25108 1.26091 1.26732 1.27327 1.28778 1.30705 1.31494 1.31843 1.32859 1.33183 1.34050 1.34829 1.35484 1.36681 1.37401 1.37473 1.38369 1.39964 1.40359 1.41351 1.42358 1.43597 1.44365 1.44576 1.46772 1.47868 1.48088 1.48940 1.50917 1.51308 1.51827 1.52213 1.53886 1.54172 1.55917 1.57004 1.58688 1.59287 1.59968 1.62422 1.62617 1.64120 1.66645 1.68678 1.70060 1.71955 1.74097 1.75860 1.76365 1.78168 1.78795 1.81201 1.81889 1.84414 1.86084 2.01223 2.03498 2.04877 2.09148 2.10471 2.14185 2.17794 2.19830 2.23197 2.23755 2.24135 2.27552 2.29227 2.30081 2.31453 2.32467 2.35637 2.37210 2.37905 2.39776 2.43305 2.46395 2.51054 2.56256 2.58977 2.63286 2.64653 2.67444 2.69587 2.70575 2.72473 2.73197 2.75225 2.76279 2.77147 2.77868 2.80763 2.83305 2.84485 2.88666 3.07660 3.09392 3.09917 3.10444 3.10942 3.12506 3.12784 3.13284 3.13546 3.14187 3.14821 3.15547 3.16033 3.16676 3.17562 3.18526 3.20767 3.21415 3.25444 3.31479 3.32674 3.33867 3.35175 3.35363 3.38562 3.39335 3.44012 3.54594 3.66698 3.68548 3.72927 3.73409 3.76084 3.77652 3.78342 3.79493 3.81187 3.81462 3.84669 3.85237 3.86207 3.87656 3.88593 3.91436 3.92032 3.92822 3.93605 3.93859 3.94823 3.95285 3.95895 3.97586 3.98126 4.00064 4.10126 4.21375 4.23825 4.37309 4.65179 4.66590 4.95940 5.01890 5.03401 5.04834 5.05597 5.06316 5.13475 5.17433 5.18519 5.33463 5.35910 5.38257 5.39626 5.40416 5.43632 5.45257 5.45502 5.49834 5.65384 5.66969 5.67232 5.68432 5.69295 5.71867 5.72643 5.74030 5.78966 6.34164 6.34506 6.37020 6.43610 6.45286 6.47584 6.51277 6.64502 6.65907 14.57261 49.87727 49.89542 49.90289 49.91339 49.93252 49.93663 49.94898 49.96861 49.99921 66.83951 66.86263 66.86817 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 1.064372 -0.506203 -0.443021 -0.482918 -1.013955 0.487097 0.322959 0.410561 0.404143 -0.770485 0.318694 -0.733637 0.363918 0.425034 0.355022 -0.764439 0.360440 -0.753612 0.398272 -0.741115 0.318307 -0.644638 0.338623 0.318892 -0.711095 0.316611 0.366835 -0.765851 0.396255 0.364932 -1.00000 0.1776 -6.4981 3.3868 7.3299 -128.3526 -114.8368 -104.7995 6.9748 8.1978 -6.5196 -12.3563 1.1595 11.1968 6.9748 8.1978 -6.5196 68.9781 -84.0783 -4.3789 -3.4188 -106.1136 5.0786 8.2601 -7.0560 10.6061 -23.7503 -2535.9931 -1721.0085 -967.7539 174.3198 58.8104 81.6715 -3.6521 48.3291 -9.7262 -813.5557 -481.6582 -565.5294 -39.9511 17.0041 -69.6298 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-200 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF111 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5935617 RMSD=2.468e-09 Dipole=-2.2453526,-0.4845246,1.7435321 Quadrupole=2.968725,-13.5940465,10.6253215,-0.0474497,-1.7394349,2.9098798 PG=C01 [X(B1F3H17O9)] 0 -0.9075190155 -1.2344272248 -0.5812708118 0 -0.9692495315 -0.0887730279 -1.4749585167 0 -2.0835718743 -1.9868302028 -0.8055128862 0 0.2224934612 -2.0068472427 -0.9734801016 0 -0.7512179123 -0.8333289504 0.7860906672 0 -1.5714943573 -0.4314545502 1.1437110649 0 2.0413124875 -1.4922948872 -0.8189044563 0 0.3294419915 0.6187638502 0.9783903489 0 0.2870544598 -1.7835163123 1.8704017242 0 1.5758998901 1.2095644757 -1.7847575544 0 0.7134431065 0.7700471155 -1.8616383175 0 0.4032229063 3.8356132673 -1.7290765062 0 0.9601502908 3.0384138219 -1.7515008258 0 2.1765842833 0.4923367935 -1.485921638 0 -0.3879851639 3.5367388334 -1.2501738993 0 0.8361654813 1.4593927389 1.032525495 0 1.1954954282 1.5621931468 0.1315112123 0 2.8991352604 -1.0389266371 -0.7767429101 0 2.9982625704 -0.8058481667 0.1716559483 0 0.9655713116 -2.2460077424 2.4114225572 0 0.6140541082 -2.2467379653 3.3100047867 0 -1.6306077139 2.3781474815 -0.1391201934 0 -0.8397756783 2.2654133359 0.4233142895 0 -1.5579854637 1.6293065094 -0.7544377298 0 -3.0033645994 0.5960263421 1.6128146132 0 -3.7687221936 0.224788241 1.1560102437 0 -2.6952031793 1.3227139008 1.0350676636 0 2.9154596884 -0.296967 1.9384062009 0 2.3006707254 -1.0138649399 2.2046245998 0 2.3152117215 0.4475982763 1.7415718237 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.9075,-1.2344,-.5813;-.9692,-.0888,-1.475;-2.0836,-1.9868,-.8055;.2225,-2.0068,-.9735;-.7512,-.8333,.7861;-1.5715,-.4315,1.1437;2.0413,-1.4923,-.8189;.3294,.6188,.9784;.2871,-1.7835,1.8704;1.5759,1.2096,-1.7848;.7134,.77,-1.8616;.4032,3.8356,-1.7291;.9601,3.0384,-1.7515;2.1766,.4923,-1.4859;-.388,3.5367,-1.2502;.8362,1.4594,1.0325;1.1955,1.5622,.1315;2.8991,-1.0389,-.7767;2.9983,-.8058,.1717;.9656,-2.246,2.4114;.6141,-2.2467,3.31;-1.6306,2.3781,-.1391;-.8398,2.2654,.4233;-1.558,1.6293,-.7544;-3.0034,.596,1.6128;-3.7687,.2248,1.156;-2.6952,1.3227,1.0351;2.9155,-.297,1.9384;2.3007,-1.0139,2.2046;2.3152,.4476,1.7416; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF111 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 1078.6703188964 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) -0.0353270148 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.454308 0.000000 1.414035 2.300542 0.000000 1.423864 2.313167 2.312261 0.000000 1.433523 2.390449 2.374644 2.328379 0.000000 2.015240 2.708793 2.545759 3.191043 0.980943 0.000000 2.969608 3.385818 4.154445 1.896513 3.287624 4.246129 0.000000 2.719730 2.864634 3.974175 3.273388 1.820269 2.178038 3.258426 0.000000 2.781942 3.954983 3.580744 2.853368 1.776681 2.410468 3.224066 2.562895 0.000000 3.686305 2.873924 4.956571 3.582623 4.024693 4.601626 2.906807 3.088315 4.896922 0.000000 2.878329 1.928354 4.066825 2.956518 3.424400 3.961902 2.822893 2.869862 4.542094 0.971040 0.000000 5.361046 4.165221 6.398278 5.893890 5.427506 5.510017 5.647863 4.205228 6.674156 2.876526 3.084073 0.000000 4.807785 3.684882 5.950816 5.157918 4.935438 5.179910 4.750365 3.702000 6.068134 1.930011 2.284400 0.972727 0.000000 3.648534 3.199075 4.975757 3.213563 3.935919 4.670809 2.098088 3.082329 4.473783 0.982110 1.535926 3.792286 2.834211 0.000000 4.845758 3.678686 5.795046 5.583958 4.834853 4.783089 5.601666 3.741093 6.204739 3.091661 3.040003 0.971948 1.522211 3.987603 0.000000 3.591857 3.455983 4.876444 4.051601 2.799480 3.063412 3.686819 0.983034 3.394115 2.923475 2.977657 3.668829 3.203043 3.012390 3.320336 0.000000 3.570968 3.161100 4.921978 3.860801 3.155423 3.557445 3.308866 1.535354 3.878502 1.985231 2.198298 3.042683 2.404236 2.173296 2.883625 0.975455 0.000000 3.816680 4.044094 5.072151 2.853066 3.976154 4.903437 0.971175 3.525869 3.792724 2.796919 3.037538 5.558566 4.618931 1.835697 5.653849 3.710916 3.239311 0.000000 4.000714 4.355076 5.307977 3.233980 3.799591 4.686976 1.538887 3.130965 3.345478 3.148421 3.440659 5.647139 4.757182 2.260089 5.687384 3.247626 2.976441 0.981638 0.000000 3.672598 4.847799 4.439946 3.473748 2.754039 3.366957 3.487164 3.265755 0.983355 5.470046 5.236335 7.378759 6.727189 4.914710 6.977074 3.955767 4.444463 3.919198 3.349992 0.000000 4.299068 5.482658 4.927700 4.308029 3.198724 3.572773 4.433299 3.705203 1.547243 6.231194 5.988052 7.901379 7.326080 5.739768 7.432894 4.355646 4.994883 4.835485 4.196409 0.964891 0.000000 3.710667 2.882283 4.438726 4.833045 3.455853 3.089177 5.378237 2.861128 5.003504 3.788852 3.323797 2.964563 3.122139 4.457002 2.029996 2.881290 2.953960 5.709775 5.626798 5.884575 6.190681 0.000000 3.641794 3.026945 4.597676 4.618621 3.121162 2.885737 4.895319 2.094429 4.444957 3.438879 3.141595 2.939959 2.926958 3.985901 2.149639 1.956933 2.173015 5.132081 4.922044 5.250216 5.550325 0.976963 0.000000 2.941779 1.953857 3.654490 4.054590 3.014743 2.801765 4.764819 2.754319 4.684156 3.325504 2.669009 3.108705 3.052986 3.971748 2.291932 2.992335 2.893280 5.194795 5.248526 5.604380 6.021725 0.971932 1.519065 0.000000 3.543605 3.760441 3.655882 4.885697 2.792614 1.823740 5.976881 3.392729 4.068837 5.734945 5.090851 5.767842 5.743982 6.036952 4.866693 3.977955 4.556113 6.574387 6.329433 4.946452 4.903823 2.851262 2.980416 2.959843 0.000000 3.651567 3.854525 3.402728 5.044277 3.218973 2.293167 6.372218 4.120888 4.581808 6.179230 5.430775 6.226308 6.223532 6.511379 5.309249 4.769118 5.242300 7.056404 6.915435 5.485839 5.473286 3.299372 3.644135 3.241888 0.965536 0.000000 3.513878 3.357297 3.836002 4.861398 2.913690 2.086057 5.813439 3.106000 4.386378 5.119232 4.507240 4.853391 4.906139 5.547903 3.930330 3.534014 4.001412 6.336926 6.139365 5.294469 5.372849 1.904211 2.169225 2.142333 0.978177 1.540296 0.000000 4.673625 5.175458 5.947693 4.319125 3.880727 4.558770 3.129809 2.906489 3.020425 4.233911 4.519705 6.069595 5.344475 3.590955 5.981395 2.868603 3.111209 2.814748 1.840441 2.797243 3.313511 5.669134 4.791982 5.565398 5.994658 6.750012 5.909224 0.000000 4.254685 5.008743 5.406401 3.924944 3.370290 4.056896 3.072115 2.838110 2.181449 4.624295 4.715520 6.526236 5.819698 3.988004 6.314467 3.104126 3.486443 3.040944 2.159367 1.828505 2.363581 5.696827 4.877411 5.534585 5.574476 6.282626 5.637927 0.981214 0.000000 4.314024 4.628331 5.635901 4.216074 3.457848 4.029473 3.224011 2.134250 3.017928 3.682686 3.956357 5.213420 4.555225 3.230779 5.079430 1.927188 2.255744 2.982052 2.121868 3.086380 3.551530 4.778443 3.872493 4.756906 5.322205 6.116108 5.135098 0.976432 1.533135 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:.3831,-1.2641,-1.0977;-.9161,-.6895,-1.4092;.3893,-2.5696,-1.641;1.3586,-.4743,-1.7701;.6495,-1.242,.3106;.0983,-1.8924,.7958;1.8023,1.3287,-1.3838;.021,.2591,1.1262;2.2938,-.902,.8915;-.9659,2.1665,-1.0931;-1.019,1.2355,-1.364;-3.5937,2.134,.0764;-2.7095,2.3253,-.2809;-.0043,2.3637,-1.1256;-3.5169,1.2102,.3684;-.4172,1.0329,1.5451;-.6868,1.5773,.782;1.8288,2.2679,-1.1383;2.0462,2.2572,-.1811;3.1755,-.5837,1.1886;3.3648,-1.0806,1.9938;-2.6995,-.5837,.8527;-2.0439,-.0317,1.3217;-2.2949,-.6885,-.0248;-1.188,-2.8684,1.6436;-1.399,-3.6089,1.061;-1.8631,-2.1901,1.4409;2.2725,2.0265,1.6307;2.6851,1.1397,1.5526;1.3279,1.8199,1.767; 0.4717058 0.4299195 0.3409664 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= 3.18D-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 -1012.60013695717 -1012.63946629561 -0.039329338445 -1012.63965541086 -0.000189115247 -1012.63981263213 -0.000157221277 -1012.63982397790 -0.000011345762 -1012.63982501016 -0.000001032261 -1012.63982504648 -0.000000036323 -1012.63982506255 -0.000000016068 -1012.63982506254 0.000000000010 -1012.63982506 9 1.009168919571e+03 -4.573301999469e+03 1.472848406212e+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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5.30465 5.30658 5.32201 5.33218 5.33375 5.34745 5.35284 5.36139 5.37215 5.37636 5.39195 5.39931 5.41339 5.41933 5.42642 5.43971 5.44332 5.45720 5.46849 5.48980 5.50272 5.52525 5.54419 5.55802 5.58325 5.58802 5.59903 5.60455 5.60840 5.61103 5.62963 5.63104 5.63814 5.65633 5.66737 5.67904 5.68990 5.70075 5.71553 5.72559 5.73971 5.76477 5.77807 5.80949 5.81877 5.83402 5.85293 5.85786 5.88050 5.91192 5.93006 5.94982 6.00236 6.13051 6.46138 6.49460 6.51445 6.51734 6.59771 6.62721 6.65465 6.66137 6.66502 6.67469 6.70731 6.72638 6.75202 6.75777 6.80162 6.86361 6.87696 6.91320 6.94746 6.96534 6.98779 6.99401 7.00211 7.01018 7.01669 7.02735 7.03705 7.04714 7.05615 7.05929 7.07963 7.08090 7.09620 7.10860 7.12852 7.13397 7.14117 7.17662 7.24035 7.32232 7.37645 7.40507 7.44582 7.45536 7.65796 8.05188 8.07982 14.34011 14.34702 14.36829 14.37345 14.37578 14.37668 14.38262 14.38626 14.39288 14.39545 14.39690 14.40246 14.40465 14.41307 14.41814 14.43178 14.43870 14.45377 14.46221 14.46605 14.46947 14.47691 14.48471 14.50081 14.53500 14.55673 14.62886 14.64658 14.67895 14.69379 14.70662 14.71192 14.71492 14.73324 14.80058 14.81643 14.99584 15.07580 15.07888 15.09049 15.09469 15.09960 15.10106 15.10826 15.13467 16.03454 19.34896 19.35455 19.37947 19.38489 19.39131 19.40755 19.42218 19.43935 19.46577 19.50324 19.52384 19.57592 19.59435 19.63626 19.65916 50.00669 50.02511 50.04744 50.05380 50.06154 50.06747 50.07708 50.08998 50.22402 67.00550 67.07604 67.07876 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 1.260165 -0.461202 -0.542044 -0.532077 -1.038877 0.440161 0.368073 0.486886 0.519888 -0.750564 0.305834 -0.794589 0.386144 0.417810 0.383069 -0.835554 0.357140 -0.796135 0.411041 -0.828566 0.297134 -0.662026 0.333688 0.302236 -0.738043 0.285645 0.432380 -0.810449 0.432248 0.370585 -1.00000 0.1097 -6.1003 3.4198 6.9943 -126.1439 -113.0072 -103.7083 6.7677 7.8816 -6.5894 -11.8574 1.2793 10.5782 6.7677 7.8816 -6.5894 65.8032 -78.2773 -3.4463 -3.5231 -100.8605 5.5021 7.9132 -6.7088 10.8346 -23.0467 -2489.2776 -1700.0996 -960.2122 164.0138 57.7027 79.1496 -6.3083 45.9417 -10.8605 -798.1390 -478.3181 -556.6183 -38.0067 17.7592 -66.7547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-200 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF111 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6398251 RMSD=8.588e-09 Dipole=-2.1165204,-0.3957711,1.7134838 Quadrupole=2.986541,-13.1762697,10.1897287,-0.1287065,-1.8742986,2.6793994 PG=C01 [X(B1F3H17O9)] 0 -0.9075190155 -1.2344272248 -0.5812708118 0 -0.9692495315 -0.0887730279 -1.4749585167 0 -2.0835718743 -1.9868302028 -0.8055128862 0 0.2224934612 -2.0068472427 -0.9734801016 0 -0.7512179123 -0.8333289504 0.7860906672 0 -1.5714943573 -0.4314545502 1.1437110649 0 2.0413124875 -1.4922948872 -0.8189044563 0 0.3294419915 0.6187638502 0.9783903489 0 0.2870544598 -1.7835163123 1.8704017242 0 1.5758998901 1.2095644757 -1.7847575544 0 0.7134431065 0.7700471155 -1.8616383175 0 0.4032229063 3.8356132673 -1.7290765062 0 0.9601502908 3.0384138219 -1.7515008258 0 2.1765842833 0.4923367935 -1.485921638 0 -0.3879851639 3.5367388334 -1.2501738993 0 0.8361654813 1.4593927389 1.032525495 0 1.1954954282 1.5621931468 0.1315112123 0 2.8991352604 -1.0389266371 -0.7767429101 0 2.9982625704 -0.8058481667 0.1716559483 0 0.9655713116 -2.2460077424 2.4114225572 0 0.6140541082 -2.2467379653 3.3100047867 0 -1.6306077139 2.3781474815 -0.1391201934 0 -0.8397756783 2.2654133359 0.4233142895 0 -1.5579854637 1.6293065094 -0.7544377298 0 -3.0033645994 0.5960263421 1.6128146132 0 -3.7687221936 0.224788241 1.1560102437 0 -2.6952031793 1.3227139008 1.0350676636 0 2.9154596884 -0.296967 1.9384062009 0 2.3006707254 -1.0138649399 2.2046245998 0 2.3152117215 0.4475982763 1.7415718237