Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization acidity/ CONF137 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:-1.8838,.3462,-.0555;-2.1892,.1621,-1.4279;-1.8846,1.7384,.194;-2.8916,-.2573,.7081;-.6231,-.2648,.2968;.0966,.0372,-.2675;2.0096,.8956,1.7752;-.9354,-.9819,3.4926;.1562,2.4516,-.3833;1.2203,-2.6699,-.8476;1.9493,-2.0285,-.7382;1.7188,.7505,-2.5611;1.0242,.0906,-2.757;.5732,-2.3929,-.1906;2.3267,.2682,-1.9703;-1.7396,-1.5019,3.6343;-2.2675,-1.3086,2.8549;2.6435,1.2767,1.144;2.0863,1.8159,.5426;1.0519,2.627,-.6903;1.2023,1.9695,-1.4062;.4896,.1909,2.7451;.0544,.0372,1.8769;.1223,1.0283,3.0478;-.1059,-1.338,-2.9472;.3323,-1.8696,-2.2528;-.8672,-.9479,-2.5017;3.1493,-.6796,-.6126;3.0172,.0026,.0935;4.0992,-.8112,-.6865; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228484/Gau-24792.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228484/" 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/ CONF137 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 R32 1 1 1 1 2 5 5 7 7 8 8 9 10 10 10 11 12 12 12 13 15 16 18 18 19 20 22 22 25 25 28 28 2 3 4 5 27 6 23 18 22 16 22 20 11 14 26 28 13 15 21 25 28 17 19 29 20 21 23 24 26 27 29 30 1.418 1.4144 1.401 1.4446 2.0329 0.9632 1.7455 0.9724 1.9359 0.9681 1.9912 0.963 0.9772 0.9629 1.8449 1.8098 0.9779 0.9753 1.7568 1.8315 1.8489 0.961 0.9812 1.6931 1.8023 0.9836 0.9833 0.9631 0.9782 0.9645 0.9906 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 16 11 11 14 13 13 15 8 7 7 19 9 9 19 7 7 7 8 8 23 13 13 26 11 11 11 15 15 29 1 1 1 1 1 1 2 5 5 5 8 10 10 10 12 12 12 16 18 18 18 20 20 20 22 22 22 22 22 22 25 25 25 28 28 28 28 28 28 3 4 5 4 5 5 27 6 23 23 22 14 26 26 15 21 21 17 19 29 29 19 21 21 8 23 24 23 24 24 26 27 27 15 29 30 29 30 30 107.3621 108.4586 111.6581 109.1168 111.9504 108.2188 116.2379 112.1212 119.0987 100.724 164.9787 103.6604 99.1849 94.0949 103.3132 113.0229 97.3636 103.2681 104.0667 104.5792 99.1219 103.5211 104.624 96.275 164.6615 87.8254 98.0685 85.5609 96.9639 104.1624 94.2296 97.1002 104.2075 92.0678 118.318 123.1947 96.3773 116.9437 106.3023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 18 10 12 12 18 12 5 10 2 18 18 10 12 12 18 12 5 10 2 18 7 11 13 15 19 21 23 26 27 29 7 11 13 15 19 21 23 26 27 29 22 28 25 28 20 20 22 25 25 28 22 28 25 28 20 20 22 25 25 28 2 1 1 1 4 1 16 1 7 1 2 1 1 1 4 1 16 1 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.6573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.5599 180.5694 167.3372 177.4818 184.6284 182.2036 175.7337 169.9571 174.4713 182.2568 183.7111 190.363 180.2193 186.9063 172.0136 177.2242 174.1371 186.6876 173.8692 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 11 11 14 14 14 14 14 26 26 26 13 13 15 15 15 15 21 21 13 13 13 21 21 21 7 7 29 29 19 19 19 29 29 29 22 16 16 16 7 7 7 19 19 19 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 8 8 8 8 18 18 18 18 18 18 2 2 2 5 5 5 5 5 5 25 25 22 22 22 22 22 22 25 25 25 25 28 28 28 28 28 28 20 20 20 20 25 25 25 25 28 28 28 28 28 28 20 20 20 20 22 22 22 22 22 22 16 22 22 22 28 28 28 28 28 28 27 27 27 6 23 6 23 6 23 13 26 7 8 24 7 8 24 13 27 13 27 15 29 30 15 29 30 9 19 9 19 26 27 26 27 11 29 30 11 29 30 9 21 9 21 8 23 24 8 23 24 17 7 23 24 11 15 30 11 15 30 125.6553 -116.5632 2.5929 54.1366 171.2733 -66.2752 50.8616 173.4347 -69.4286 -68.8835 25.2697 -120.9934 72.6664 -23.7097 1.8488 -164.4915 99.1324 -7.3409 -104.6292 96.8662 -0.4221 -93.241 3.8336 143.1345 2.0045 99.0791 -121.62 0.2487 104.9239 -106.7259 -2.0507 9.1636 113.6752 -92.2436 12.268 -2.1962 -120.5728 127.3592 111.6281 -6.7484 -118.8165 -1.6019 -107.6638 104.7495 -1.3124 96.1773 45.3243 -58.249 -4.9205 -55.7735 -159.3468 -4.5399 -81.3509 -16.6222 87.1315 20.2591 113.2946 -127.3847 -86.1527 6.8828 126.2035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1050.4674647671 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= 1.57D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 40 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00163 0.00250 0.00306 0.00318 0.00378 0.00410 0.00492 0.00528 0.00702 0.00953 0.00995 0.01156 0.01201 0.01336 0.01540 0.01806 0.02080 0.02515 0.03007 0.03291 0.03326 0.03542 0.03788 0.03921 0.04167 0.04273 0.04496 0.04812 0.04960 0.05123 0.05343 0.05498 0.05694 0.05790 0.05911 0.05992 0.06157 0.06280 0.06454 0.06606 0.06892 0.06936 0.07450 0.07572 0.07761 0.08041 0.08462 0.08618 0.09298 0.09891 0.10604 0.10774 0.11551 0.13128 0.13661 0.15985 0.16417 0.17405 0.19059 0.23416 0.25340 0.35617 0.37409 0.38425 0.42479 0.44431 0.45202 0.47755 0.49444 0.49818 0.49965 0.51116 0.51960 0.52618 0.53659 0.54141 0.54556 0.54932 0.55067 0.55166 0.55292 0.55780 0.57633 -5.60295070e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.70469 2.70429 2.68144 2.72005 3.55932 1.82594 3.31409 1.84561 3.60185 1.83753 3.80278 1.83331 1.85017 1.83787 3.57033 3.49019 1.85201 1.84940 3.39508 3.50176 3.48329 1.83291 1.85630 3.32358 3.47239 1.86004 1.86376 1.82511 1.85064 1.83541 1.86780 1.82346 1.86825 1.88809 1.96006 1.89583 1.95137 1.89827 2.06711 1.93925 1.99210 1.79317 2.74341 1.79858 1.75026 1.53267 1.81237 1.95458 1.73079 1.79485 1.81772 1.83655 1.73293 1.85065 1.82785 1.67620 2.85639 1.50184 1.73920 1.43787 1.64903 1.83244 1.62308 1.71458 1.80888 1.56610 2.01945 2.14143 1.70422 2.12959 1.85567 2.91184 2.98253 3.09664 2.94131 3.11730 3.18758 3.19504 2.94344 2.95395 3.01084 3.16717 3.18943 3.31753 3.18622 3.26778 2.99495 3.05568 3.03305 3.14274 3.03071 2.01026 -2.23286 -0.13773 1.12688 -3.13870 -0.97366 1.04394 -3.06710 -1.04949 -1.01579 0.61693 -2.12422 1.20825 -0.41194 -0.01946 -2.97018 1.69281 -0.21433 -1.92521 1.57274 -0.13815 -1.40884 0.28691 2.63342 0.13922 1.83497 -2.10170 0.03382 1.90310 -1.85358 0.01571 0.14277 1.95342 -1.65750 0.15315 -0.11256 -2.13070 2.15528 1.86448 -0.15365 -2.15086 -0.07440 -1.93324 1.79610 -0.06274 1.36314 0.78158 -1.03221 -0.40104 -0.98260 -2.79639 0.03036 -1.22246 -0.43146 1.39335 0.42678 2.00590 -2.08564 -1.43177 0.14736 2.33900 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -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 -0.00001 -0.00000 0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 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 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00023 -0.00000 0.00007 0.00001 -0.00022 0.00000 0.00000 0.00002 -0.00079 -0.00001 -0.00000 -0.00002 -0.00018 -0.00000 0.00040 0.00001 -0.00000 -0.00009 0.00015 0.00001 0.00002 -0.00000 0.00004 -0.00000 0.00000 -0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00004 0.00001 -0.00011 -0.00001 0.00010 0.00010 0.00001 0.00001 0.00012 0.00007 -0.00003 -0.00019 0.00004 -0.00001 -0.00003 0.00024 0.00000 0.00027 -0.00000 -0.00009 -0.00007 0.00022 -0.00008 -0.00012 0.00024 -0.00003 -0.00003 0.00016 -0.00003 0.00018 0.00009 -0.00006 -0.00017 -0.00011 0.00004 -0.00023 -0.00015 0.00001 -0.00021 0.00002 -0.00001 0.00022 -0.00004 0.00021 -0.00006 -0.00005 0.00023 -0.00005 -0.00020 -0.00010 -0.00001 0.00025 0.00022 -0.00031 0.00007 -0.00075 -0.00076 -0.00074 0.00026 0.00044 0.00023 0.00042 0.00027 0.00045 0.00058 0.00061 -0.00026 -0.00002 -0.00030 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-0.00011 0.00000 0.00014 -0.00006 -0.00003 0.00018 -0.00003 0.00001 -0.00011 -0.00013 0.00003 -0.00009 0.00027 -0.00004 0.00001 0.00009 -0.00003 0.00001 0.00036 -0.00015 -0.00002 0.00002 0.00001 0.00005 0.00005 -0.00003 -0.00006 -0.00002 -0.00005 -0.00005 -0.00008 0.00006 0.00008 -0.00019 -0.00010 -0.00030 -0.00027 -0.00018 -0.00038 -0.00003 -0.00003 -0.00005 -0.00005 0.00005 0.00002 0.00025 0.00005 0.00002 0.00025 0.00015 0.00015 0.00015 0.00015 -0.00017 -0.00017 -0.00014 -0.00015 0.00002 -0.00005 0.00000 0.00002 -0.00006 -0.00000 0.00018 0.00017 0.00004 0.00003 0.00012 0.00026 0.00032 0.00013 0.00027 0.00033 -0.00024 -0.00001 -0.00008 -0.00016 -0.00000 -0.00014 -0.00025 0.00005 -0.00009 -0.00020 -0.00001 -0.00002 -0.00005 0.00007 0.00001 0.00000 -0.00028 -0.00001 0.00016 0.00003 -0.00072 -0.00000 -0.00001 0.00002 -0.00043 0.00007 -0.00001 -0.00002 -0.00018 0.00005 0.00037 0.00001 -0.00001 0.00003 0.00021 0.00002 0.00004 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00005 -0.00003 0.00002 0.00002 -0.00008 0.00002 -0.00005 -0.00006 0.00012 0.00009 0.00024 -0.00001 0.00020 0.00006 -0.00002 -0.00021 0.00002 -0.00003 -0.00004 0.00011 -0.00001 0.00027 0.00001 -0.00010 -0.00015 0.00004 -0.00018 -0.00001 0.00039 -0.00010 -0.00001 0.00017 -0.00004 0.00006 0.00017 0.00003 -0.00015 -0.00022 0.00004 -0.00009 -0.00021 -0.00002 -0.00003 -0.00001 -0.00000 0.00011 -0.00018 0.00024 -0.00014 0.00022 0.00019 -0.00005 -0.00011 -0.00013 0.00000 0.00061 0.00008 -0.00033 0.00008 -0.00074 -0.00071 -0.00069 0.00023 0.00039 0.00021 0.00037 0.00022 0.00038 0.00064 0.00069 -0.00045 -0.00012 -0.00060 -0.00049 -0.00016 -0.00064 -0.00004 -0.00023 -0.00007 -0.00025 0.00001 -0.00016 0.00027 0.00007 -0.00010 0.00033 -0.00018 0.00008 -0.00010 0.00015 -0.00020 -0.00023 -0.00017 -0.00020 0.00006 -0.00011 0.00002 -0.00016 -0.00033 -0.00021 -0.00023 -0.00026 -0.00011 -0.00014 0.00086 0.00048 0.00055 0.00089 0.00051 0.00057 -0.00061 -0.00090 -0.00023 -0.00037 0.00015 0.00016 -0.00013 0.00019 0.00020 -0.00009 2.70468 2.70427 2.68139 2.72011 3.55933 1.82595 3.31381 1.84560 3.60202 1.83756 3.80206 1.83331 1.85016 1.83789 3.56990 3.49027 1.85200 1.84938 3.39490 3.50181 3.48367 1.83292 1.85629 3.32361 3.47260 1.86006 1.86380 1.82511 1.85066 1.83541 1.86779 1.82346 1.86830 1.88806 1.96008 1.89586 1.95130 1.89829 2.06706 1.93919 1.99222 1.79327 2.74366 1.79857 1.75046 1.53273 1.81234 1.95437 1.73081 1.79482 1.81768 1.83666 1.73292 1.85091 1.82786 1.67610 2.85624 1.50188 1.73901 1.43786 1.64942 1.83234 1.62307 1.71475 1.80884 1.56617 2.01962 2.14147 1.70407 2.12937 1.85571 2.91175 2.98232 3.09662 2.94128 3.11729 3.18758 3.19515 2.94326 2.95419 3.01070 3.16739 3.18962 3.31749 3.18611 3.26765 2.99495 3.05629 3.03313 3.14241 3.03079 2.00952 -2.23357 -0.13842 1.12711 -3.13831 -0.97345 1.04431 -3.06688 -1.04912 -1.01516 0.61762 -2.12466 1.20813 -0.41255 -0.01995 -2.97034 1.69216 -0.21437 -1.92544 1.57267 -0.13840 -1.40884 0.28674 2.63369 0.13929 1.83487 -2.10138 0.03364 1.90318 -1.85368 0.01586 0.14257 1.95319 -1.65767 0.15295 -0.11250 -2.13081 2.15530 1.86433 -0.15398 -2.15106 -0.07464 -1.93350 1.79598 -0.06288 1.36400 0.78206 -1.03167 -0.40015 -0.98209 -2.79582 0.02975 -1.22336 -0.43169 1.39298 0.42692 2.00606 -2.08577 -1.43158 0.14756 2.33891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001283 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.770736e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 7 7 8 8 9 10 10 10 11 12 12 12 13 15 16 18 18 19 20 22 22 25 25 28 28 2 3 4 5 27 6 23 18 22 16 22 20 11 14 26 28 13 15 21 25 28 17 19 29 20 21 23 24 26 27 29 30 1.4313 1.431 1.419 1.4394 1.8835 0.9662 1.7537 0.9767 1.906 0.9724 2.0123 0.9701 0.9791 0.9726 1.8893 1.8469 0.98 0.9787 1.7966 1.8531 1.8433 0.9699 0.9823 1.7588 1.8375 0.9843 0.9863 0.9658 0.9793 0.9713 0.9884 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 16 11 11 14 13 13 15 8 7 7 19 9 9 19 7 7 7 8 8 23 13 13 26 11 11 11 15 15 29 1 1 1 1 1 1 2 5 5 5 8 10 10 10 12 12 12 16 18 18 18 20 20 20 22 22 22 22 22 22 25 25 25 28 28 28 28 28 28 3 4 5 4 5 5 27 6 23 23 22 14 26 26 15 21 21 17 19 29 29 19 21 21 8 23 24 23 24 24 26 27 27 15 29 30 29 30 30 107.0429 108.1797 112.3034 108.6233 111.8053 108.763 118.4369 111.1108 114.1389 102.7412 157.186 103.0509 100.2827 87.8155 103.8409 111.9894 99.1668 102.8373 104.1476 105.2266 99.2896 106.0342 104.7283 96.0394 163.6591 86.0493 99.6487 82.3837 94.4825 104.991 92.9954 98.2383 103.6413 89.7312 115.7057 122.6951 97.6445 122.0166 106.3218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 18 10 12 12 18 12 5 10 2 18 18 10 12 12 18 12 5 10 2 7 11 13 15 19 21 23 26 27 29 7 11 13 15 19 21 23 26 27 22 28 25 28 20 20 22 25 25 28 22 28 25 28 20 20 22 25 25 2 1 1 1 4 1 16 1 7 1 2 1 1 1 4 1 16 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.8867 177.4247 168.5246 178.6084 182.6347 183.0622 168.6466 169.2488 172.5083 181.4657 182.7411 190.0806 182.5571 187.2297 171.598 175.0777 173.7812 180.0659 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 11 11 14 14 14 14 14 26 26 26 13 13 15 15 15 15 21 21 13 13 13 21 21 21 7 7 29 29 19 19 19 29 29 29 22 16 16 16 7 7 7 19 19 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 8 8 8 8 18 18 18 18 18 2 2 2 5 5 5 5 5 5 25 25 22 22 22 22 22 22 25 25 25 25 28 28 28 28 28 28 20 20 20 20 25 25 25 25 28 28 28 28 28 28 20 20 20 20 22 22 22 22 22 22 16 22 22 22 28 28 28 28 28 27 27 27 6 23 6 23 6 23 13 26 7 8 24 7 8 24 13 27 13 27 15 29 30 15 29 30 9 19 9 19 26 27 26 27 11 29 30 11 29 30 9 21 9 21 8 23 24 8 23 24 17 7 23 24 11 15 30 11 15 115.1797 -127.9335 -7.8914 64.5655 -179.8345 -55.7866 59.8134 -175.7317 -60.1316 -58.2008 35.3474 -121.7086 69.2279 -23.6027 -1.1151 -170.1786 96.9908 -12.28 -110.3065 90.1113 -7.9152 -80.7208 16.4385 150.8838 7.9767 105.136 -120.4187 1.9376 109.0396 -106.2021 0.8999 8.1801 111.9229 -94.968 8.7748 -6.4493 -122.0799 123.4886 106.8271 -8.8036 -123.235 -4.2629 -110.7662 102.9088 -3.5945 78.1022 44.7812 -59.1415 -22.9778 -56.2989 -160.2215 1.7394 -70.0418 -24.7209 79.8328 24.4524 114.9299 -119.4986 -82.0344 8.4431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0328238652 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:-1.8838,.3462,-.0555;-2.1892,.1621,-1.4279;-1.8846,1.7384,.194;-2.8916,-.2573,.7081;-.6231,-.2648,.2968;.0966,.0372,-.2675;2.0096,.8956,1.7752;-.9354,-.9819,3.4926;.1562,2.4516,-.3833;1.2203,-2.6699,-.8476;1.9493,-2.0285,-.7382;1.7188,.7505,-2.5611;1.0242,.0906,-2.757;.5732,-2.3929,-.1906;2.3267,.2682,-1.9703;-1.7396,-1.5019,3.6343;-2.2675,-1.3086,2.8549;2.6435,1.2767,1.144;2.0863,1.8159,.5426;1.0519,2.627,-.6903;1.2023,1.9695,-1.4062;.4896,.1909,2.7451;.0544,.0372,1.8769;.1223,1.0283,3.0478;-.1059,-1.338,-2.9472;.3323,-1.8696,-2.2528;-.8672,-.9479,-2.5017;3.1493,-.6796,-.6126;3.0172,.0026,.0935;4.0992,-.8112,-.6865; 0.000000 1.417987 0.000000 1.414394 2.282142 0.000000 1.401025 2.287263 2.293755 0.000000 1.444593 2.368447 2.369575 2.305485 0.000000 2.015598 2.566527 2.651837 3.157251 0.963232 0.000000 4.337295 5.331795 4.286642 5.146862 3.234746 2.927309 0.000000 3.905354 5.204938 4.379671 3.479250 3.290024 4.030130 3.891975 0.000000 2.949853 3.440003 2.237542 4.221162 2.906674 2.417827 3.242763 5.291760 0.000000 4.399997 4.470075 5.491681 5.014854 3.239188 2.987930 4.496129 5.131609 5.251400 0.000000 4.560528 4.733036 5.455052 5.353858 3.286247 2.814481 3.856377 5.226541 4.838613 0.977152 0.000000 4.406908 4.111343 4.642326 5.741042 3.831926 2.898425 4.348514 6.833246 3.174609 3.857967 3.331505 0.000000 3.977516 3.478211 4.459285 5.240417 3.488026 2.657248 4.707490 6.636853 3.458637 3.362237 3.069495 0.977927 0.000000 3.682092 3.961007 4.822470 4.168139 2.489447 2.477591 4.091681 4.222839 4.866158 0.962877 1.525243 4.100326 3.599660 0.000000 4.626124 4.549579 4.957884 5.889016 3.758377 2.815295 3.810936 6.484340 3.463634 3.334167 2.633431 0.975315 1.531941 3.650071 0.000000 4.129244 5.347587 4.728245 3.382167 3.730336 4.578740 4.822933 0.968076 5.946854 5.496607 5.744959 7.444275 7.143101 4.557712 7.146968 0.000000 3.369857 4.528968 4.063414 2.470591 3.215136 4.141252 4.931288 1.512486 5.522592 5.265614 5.586652 7.033074 6.654869 4.303548 6.846550 0.960953 0.000000 4.775079 5.586791 4.649656 5.760296 3.710123 3.164705 0.972359 4.840005 3.146403 4.644122 3.866428 3.854875 4.387166 4.419636 3.288859 5.756186 5.807634 0.000000 4.275519 4.989839 3.986971 5.394982 3.425074 2.789079 1.540140 5.065638 2.233184 4.775463 4.054463 3.302039 3.872033 4.532196 2.961096 5.933282 5.836498 0.981206 0.000000 3.771405 4.138179 3.192877 5.081931 3.484666 2.792515 3.161300 5.871114 0.962972 5.301908 4.741446 2.732379 3.271924 5.067337 2.971125 6.598669 6.251055 2.778726 1.802288 0.000000 3.739485 3.843109 3.484675 5.117524 3.350345 2.500541 3.453483 6.105613 1.540475 4.672925 4.121657 1.756834 2.320919 4.572043 2.115874 6.790583 6.398628 3.010108 2.145514 0.983600 0.000000 3.674299 4.958902 3.813084 3.972792 2.727619 3.042051 1.935919 1.991176 3.874127 4.650372 4.380701 5.475441 5.528987 3.911704 5.061238 2.936910 3.140355 2.895148 3.168772 4.248874 4.572190 0.000000 2.754286 3.996339 3.079919 3.183046 1.745490 2.144822 2.137806 2.151414 3.308808 4.013779 3.833626 4.793239 4.734626 3.232449 4.474096 2.945425 2.856319 2.962630 3.012138 3.780580 3.978737 0.983305 0.000000 3.757684 5.111290 3.560363 4.026295 3.129797 3.460378 2.280098 2.314622 3.714776 5.482358 5.197684 5.838320 5.948853 4.732311 5.533379 3.195699 3.348011 3.168976 3.279259 4.170555 4.678731 0.963145 1.535570 0.000000 3.789443 2.983083 4.742939 4.721168 3.455909 3.018809 5.636156 6.502758 4.582911 2.818032 3.095233 2.800116 1.831467 3.028706 3.074357 6.783251 6.191817 5.579835 5.189639 4.706958 3.876290 5.924127 5.018862 6.449183 0.000000 3.827395 3.341546 4.890696 4.664712 3.160470 2.762744 5.165726 5.950105 4.711494 1.844886 2.221247 2.980375 2.139025 2.141129 2.937259 6.251832 5.758658 5.174882 4.947117 4.814407 4.026432 5.408278 4.557084 6.044655 0.978205 0.000000 2.948246 2.032895 3.939292 3.857158 2.891025 2.625087 5.474208 5.994742 4.134132 3.171638 3.494368 3.094481 2.172856 3.082879 3.458655 6.222419 5.548372 5.528614 5.062629 4.443417 3.740869 5.537786 4.581673 5.973400 0.964535 1.533087 0.000000 5.166685 5.465566 5.642428 6.197972 3.902567 3.154598 3.079239 5.798972 4.337648 2.781629 1.809751 2.808602 3.115710 3.122408 1.848864 6.527865 6.462223 2.677419 2.948163 3.916449 3.382032 4.371026 4.036024 5.047523 4.059607 3.470145 4.446706 0.000000 4.915288 5.426455 5.201000 5.946364 3.655775 2.942977 2.154278 5.305266 3.796054 3.355096 2.440789 3.048294 3.479233 3.433938 2.192383 6.117813 6.105101 1.693109 2.087134 3.371078 3.067821 3.668155 3.458304 4.261464 4.560372 4.027266 4.767306 0.990638 0.000000 6.126560 6.406351 6.563684 7.150085 4.854497 4.112930 3.652386 6.545319 5.126914 3.430570 2.471134 3.408754 3.815227 3.896187 2.440315 7.296442 7.302327 3.135192 3.530452 4.594307 4.079523 5.080342 4.863281 5.757121 4.803300 4.214666 5.289567 0.961881 1.562540 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 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3.754021 3.870874 2.899910 2.717253 5.567233 5.903645 4.043242 3.133451 3.504679 3.122850 2.211996 2.888389 3.488675 5.959481 5.195616 5.587923 5.084603 4.390978 3.720780 5.610588 4.639969 6.036345 0.971257 1.533316 0.000000 4.999673 5.395219 5.447985 6.039852 3.720042 3.011173 3.145150 5.747574 4.401164 2.817239 1.846930 2.808522 3.152164 3.109526 1.843280 6.414854 6.220821 2.738033 3.001618 3.971582 3.426166 4.371657 3.992802 5.082022 4.151789 3.560238 4.521873 0.000000 4.766867 5.387951 5.030117 5.779660 3.495920 2.807149 2.224718 5.278970 3.888893 3.341762 2.443705 3.059401 3.528036 3.367872 2.204388 6.034952 5.882484 1.758765 2.148479 3.440781 3.121107 3.675586 3.420845 4.308213 4.651680 4.118031 4.843750 0.988396 0.000000 5.961179 6.345296 6.385168 6.976493 4.662761 3.973008 3.710915 6.465208 5.240950 3.472516 2.503515 3.464419 3.885619 3.906756 2.492936 7.167714 7.051082 3.218418 3.627873 4.714163 4.184951 5.049867 4.795054 5.774194 4.908903 4.303204 5.376529 0.964935 1.563358 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3237,-1.0837,-.565;-.8005,-2.4118,-.46;-1.2773,-.7228,-1.949;-2.6799,-1.108,-.1483;-.6037,-.1464,.2564;.3107,-.0533,-.0415;.3162,2.8026,-.396;-3.0824,1.7279,1.1332;.4084,.1275,-2.3967;1.0218,-.3795,2.6199;1.6257,.2724,2.2088;2.9595,-.7233,-.6475;2.5326,-1.4584,-.1597;.2239,-.3188,2.0672;2.9831,.0071,.0034;-3.7466,1.0703,1.4011;-3.4577,.27,.9354;1.2326,2.7634,-.7314;1.2168,2.0335,-1.3886;1.2834,.5417,-2.4594;1.8555,.0098,-1.8606;-1.469,2.4486,.1703;-1.2086,1.4974,.1677;-1.9336,2.5827,-.6657;1.6453,-2.6244,.9747;1.4889,-1.9312,1.6485;.8024,-2.6714,.4945;2.6556,1.3979,1.1679;2.1574,1.9787,.5423;3.3671,1.9387,1.5318; 0.5082057 0.3897928 0.3391090 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= 400 400 400 400 400 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= 1.48D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 1.60876034e+00 2.03541004e+00 -1.07484966e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.007172373 -0.004057043 0.001394111 -0.000411361 -0.001800961 -0.010233369 0.001384645 0.009433530 0.001314922 -0.006765144 -0.003876479 0.007457696 0.002586574 -0.002679727 0.001558655 0.001026896 0.000911723 -0.001922202 -0.002277622 -0.001341625 0.002994030 0.005090413 0.002940682 -0.001096206 -0.005374490 -0.000722376 0.001601795 0.000091550 -0.001966388 -0.002736914 0.002633114 0.002229968 0.000332739 0.000226498 0.002609643 -0.001417262 -0.001463372 -0.001514226 -0.001296803 -0.003418824 0.001140725 0.003096036 0.002086866 -0.001840981 0.001906026 -0.001370077 -0.003013889 0.004186277 -0.003526550 0.001057283 -0.004966932 0.002274168 0.000539225 0.000614191 -0.000933815 0.001687404 -0.001154540 0.002212167 0.001892109 0.000772155 0.000400679 -0.001240585 -0.001826465 0.001785161 -0.001294013 0.001932762 -0.002187828 -0.001015045 -0.003771067 -0.000602929 0.002437359 0.001815750 0.001388423 0.000200849 -0.003095092 0.001261455 -0.001947659 0.001366848 -0.004754115 0.002472089 0.002526566 -0.001912139 -0.000834029 -0.001679288 0.000507478 0.000428720 0.000463504 0.002869807 -0.000836284 -0.000137922 0.010233369 0.002916507 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59479720120 -1012.59479763703 -0.000000435830 -1012.59479763614 0.000000000890 -1012.59479764232 -0.000000006182 -1012.59479764236 -0.000000000037 -1012.59479764 5 1.009306452643e+03 -4.552830014437e+03 1.462116588774e+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) PT34221.900S Tue Aug 1 00:54:32 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 1.037037 -0.484849 -0.458045 -0.462232 -0.922004 0.344382 0.397933 0.379540 0.307978 -0.682671 0.399747 -0.784242 0.401160 0.309957 0.372431 -0.701681 0.319272 -0.803514 0.403991 -0.721689 0.406822 -0.748907 0.415088 0.310080 -0.733269 0.384587 0.327893 -0.793281 0.434120 0.344366 -1.00000 -24.64383 -24.64132 -24.64089 -19.12702 -19.12547 -19.11817 -19.11702 -19.11564 -19.11558 -19.11482 -19.11292 -19.11207 -6.85278 -1.19552 -1.15384 -1.15015 -1.02408 -1.01767 -1.01187 -1.00812 -1.00432 -0.99989 -0.99882 -0.99469 -0.98854 -0.57477 -0.53977 -0.53602 -0.53409 -0.52900 -0.52344 -0.52174 -0.52016 -0.51746 -0.51142 -0.49692 -0.49154 -0.43649 -0.43082 -0.42088 -0.41621 -0.40956 -0.40515 -0.40492 -0.40168 -0.40043 -0.39123 -0.37869 -0.37702 -0.37569 -0.36867 -0.35665 -0.32762 -0.32298 -0.32064 -0.31916 -0.31707 -0.31530 -0.31436 -0.31300 -0.31074 -0.00358 0.02474 0.02761 0.03296 0.05923 0.07765 0.08020 0.08584 0.09395 0.10411 0.11401 0.12050 0.12528 0.12919 0.13830 0.14292 0.14509 0.15804 0.16651 0.16843 0.17234 0.17724 0.18526 0.18707 0.19845 0.19966 0.20368 0.20571 0.20932 0.21072 0.21528 0.22052 0.22573 0.23350 0.24003 0.24397 0.24705 0.25154 0.25651 0.26236 0.26935 0.27252 0.27448 0.27609 0.28048 0.28396 0.28726 0.29294 0.29617 0.30348 0.30935 0.31783 0.32548 0.32758 0.34494 0.35122 0.35954 0.36217 0.37873 0.39879 0.40659 0.41634 0.43293 0.44789 0.46107 0.47105 0.47675 0.49641 0.50595 0.51559 0.52493 0.53128 0.54307 0.54493 0.54745 0.55898 0.56461 0.56967 0.57185 0.58176 0.59923 0.60918 0.61326 0.62340 0.63815 0.64560 0.64905 0.65585 0.67187 0.68300 0.68717 0.70833 0.72630 0.79831 0.93150 0.95513 0.96814 0.97192 0.97936 0.99625 1.00198 1.00431 1.01250 1.02039 1.03835 1.04395 1.04999 1.05668 1.06752 1.06909 1.07278 1.07925 1.08625 1.09284 1.09814 1.10266 1.11725 1.12658 1.13205 1.14171 1.17181 1.18698 1.19477 1.24654 1.25993 1.27268 1.28264 1.29286 1.29806 1.30952 1.31340 1.32307 1.33829 1.34033 1.34305 1.35475 1.36527 1.37299 1.37752 1.38993 1.39545 1.40336 1.40919 1.41506 1.42211 1.43162 1.44223 1.44544 1.45413 1.46042 1.47591 1.48156 1.49293 1.50431 1.51252 1.52125 1.53912 1.54699 1.56279 1.57031 1.57307 1.60451 1.62177 1.62635 1.65162 1.67569 1.68532 1.69454 1.73033 1.73620 1.74202 1.76573 1.78712 1.79697 1.80666 1.82551 1.83115 1.85771 1.98508 2.02387 2.04153 2.05431 2.06378 2.15804 2.17461 2.19772 2.21113 2.22344 2.23618 2.26436 2.29823 2.32103 2.33578 2.34323 2.35947 2.36795 2.38560 2.40240 2.41821 2.45962 2.52416 2.54928 2.56143 2.64806 2.66206 2.68077 2.69731 2.70867 2.71724 2.72889 2.75529 2.75936 2.77277 2.79155 2.81112 2.83794 2.85435 2.93474 3.08176 3.08797 3.09034 3.10406 3.10709 3.11138 3.11901 3.13070 3.13549 3.14006 3.14656 3.15200 3.15466 3.15634 3.15971 3.18018 3.19701 3.21855 3.23924 3.30255 3.32073 3.34541 3.35002 3.35716 3.37599 3.38126 3.39170 3.54544 3.67004 3.69088 3.70504 3.72354 3.72993 3.74965 3.77719 3.78209 3.81198 3.81374 3.83506 3.83793 3.84740 3.85616 3.89055 3.90082 3.92577 3.92865 3.92935 3.93814 3.94169 3.94598 3.95344 3.96336 3.97914 3.98735 4.09969 4.21691 4.23308 4.38005 4.64212 4.65956 4.95438 5.01767 5.02576 5.04370 5.05336 5.05775 5.08559 5.13225 5.20501 5.32518 5.37053 5.37963 5.39164 5.39992 5.44756 5.46312 5.48160 5.51996 5.58111 5.66191 5.68510 5.69264 5.70139 5.71008 5.71313 5.74406 5.77912 6.32012 6.34707 6.39639 6.42502 6.44085 6.45122 6.48162 6.61825 6.66830 14.57175 49.88875 49.91214 49.91666 49.92276 49.92834 49.93315 49.94268 49.96491 49.97695 66.83779 66.84710 66.85640 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 1.073281 -0.477082 -0.458873 -0.479285 -0.919726 0.350833 0.394345 0.359255 0.313865 -0.711389 0.389437 -0.795281 0.399809 0.341241 0.379701 -0.716925 0.335566 -0.792358 0.393111 -0.733602 0.405472 -0.751569 0.420737 0.314349 -0.717747 0.363361 0.330025 -0.781685 0.418135 0.352998 -1.00000 1.57385871e+00 1.98693866e+00 -1.17074131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0003 5.0503 -0.2976 6.4496 -124.7395 -109.9883 -114.5428 8.3232 18.6928 1.9588 -8.3160 6.4353 1.8807 8.3232 18.6928 1.9588 101.8964 15.3792 -14.1696 -17.8746 30.5802 -10.0338 -3.0359 3.2588 -3.9286 50.5100 -2644.7471 -1663.2160 -1254.7411 269.6125 332.3399 32.6805 68.6726 75.9542 39.0027 -632.0903 -617.5815 -419.5387 -11.8854 52.6630 37.5227 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5947976 8.177E-9 9.52E-6 8.5214183,-0.9984812,-7.5229371,-9.7317803,5.8225303,8.4487289 C01 [X(B1F3H17O9)] 2.4226538 0.610103 0.4440558 -0.000032541 0.000019193 -0.000000738 -0.000009089 -0.000001952 0.000001753 0.000007410 -0.000014099 0.000004182 0.000010985 0.000003013 -0.000020924 0.000015640 -0.000002702 0.000019058 -0.000001255 0.000009672 -0.000004387 -0.000004090 -0.000004354 -0.000001996 0.000014689 -0.000004441 -0.000001615 0.000001659 0.000003465 0.000000737 0.000006281 0.000003484 -0.000011616 -0.000002662 -0.000002097 0.000003998 0.000010409 -0.000000117 -0.000005302 0.000003328 0.000014900 0.000002111 -0.000004055 0.000003492 0.000001191 -0.000003375 0.000009441 -0.000000141 -0.000006010 -0.000013833 -0.000006073 -0.000006961 -0.000000494 -0.000006815 0.000000440 -0.000001907 0.000009117 0.000007434 -0.000004708 0.000007633 -0.000003844 0.000000659 0.000012929 0.000001855 -0.000001523 0.000004889 -0.000015745 -0.000026035 0.000031069 0.000001381 -0.000005431 -0.000015413 0.000001173 0.000003200 -0.000010029 0.000005020 0.000017097 0.000003817 -0.000009005 0.000003176 -0.000013417 0.000006720 0.000001177 -0.000005044 0.000008020 -0.000002273 0.000008806 -0.000003117 -0.000010502 -0.000004492 -0.000000694 0.000004500 -0.000003288 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7198,.243,-.0107;-2.1522,-.0685,-1.3391;-1.7067,1.6695,.1024;-2.6773,-.275,.8994;-.4346,-.3293,.2937;.2566,.051,-.2641;2.0116,.9348,1.8384;-.9442,-1.0284,3.4045;.0174,2.3985,-.4083;1.0659,-2.5609,-.7316;1.8587,-1.989,-.6774;1.7083,.7244,-2.56;1.0093,.0756,-2.7855;.4054,-2.0703,-.213;2.3084,.2261,-1.969;-1.812,-1.466,3.3726;-2.1884,-1.1378,2.541;2.6135,1.3271,1.1768;2.0184,1.8322,.5805;.9259,2.6057,-.6783;1.1258,1.964,-1.3973;.5498,.1751,2.797;.1401,.0192,1.9135;.1347,.9827,3.1259;-.1918,-1.3231,-2.9725;.2538,-1.8649,-2.2891;-.9413,-.9273,-2.4983;3.1581,-.6784,-.606;3.0398,.0045,.0987;4.1017,-.8779,-.6347; Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization acidity/ CONF137 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:-1.7198,.243,-.0107;-2.1522,-.0685,-1.3391;-1.7067,1.6695,.1024;-2.6773,-.275,.8994;-.4346,-.3293,.2937;.2566,.051,-.2641;2.0116,.9348,1.8384;-.9442,-1.0284,3.4045;.0174,2.3985,-.4083;1.0659,-2.5609,-.7316;1.8587,-1.989,-.6774;1.7083,.7244,-2.56;1.0093,.0756,-2.7855;.4054,-2.0703,-.213;2.3084,.2261,-1.969;-1.812,-1.466,3.3726;-2.1884,-1.1378,2.541;2.6135,1.3271,1.1768;2.0184,1.8322,.5805;.9259,2.6057,-.6783;1.1258,1.964,-1.3973;.5498,.1751,2.797;.1401,.0192,1.9135;.1347,.9827,3.1259;-.1918,-1.3231,-2.9725;.2538,-1.8649,-2.2891;-.9413,-.9273,-2.4983;3.1581,-.6784,-.606;3.0398,.0045,.0987;4.1017,-.8779,-.6347; Optimization acidity/ CONF137 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/CONF137/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 7 7 8 8 9 10 10 10 11 12 12 12 13 15 16 18 18 19 20 22 22 25 25 28 28 2 3 4 5 27 6 23 18 22 16 22 20 11 14 26 28 13 15 21 25 28 17 19 29 20 21 23 24 26 27 29 30 1.4313 1.431 1.419 1.4394 1.8835 0.9662 1.7537 0.9767 1.906 0.9724 2.0123 0.9701 0.9791 0.9726 1.8893 1.8469 0.98 0.9787 1.7966 1.8531 1.8433 0.9699 0.9823 1.7588 1.8375 0.9843 0.9863 0.9658 0.9793 0.9713 0.9884 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 6 16 11 11 14 13 13 15 8 7 7 19 9 9 19 7 7 7 8 8 23 13 13 26 11 11 11 15 15 29 1 1 1 1 1 1 2 5 5 5 8 10 10 10 12 12 12 16 18 18 18 20 20 20 22 22 22 22 22 22 25 25 25 28 28 28 28 28 28 3 4 5 4 5 5 27 6 23 23 22 14 26 26 15 21 21 17 19 29 29 19 21 21 8 23 24 23 24 24 26 27 27 15 29 30 29 30 30 107.0429 108.1797 112.3034 108.6233 111.8053 108.763 118.4369 111.1108 114.1389 102.7412 157.186 103.0509 100.2827 87.8155 103.8409 111.9894 99.1668 102.8373 104.1476 105.2266 99.2896 106.0342 104.7283 96.0394 163.6591 86.0493 99.6487 82.3837 94.4825 104.991 92.9954 98.2383 103.6413 89.7312 115.7057 122.6951 97.6445 122.0166 106.3218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 18 10 12 12 18 12 5 10 2 18 18 10 12 12 18 12 5 10 2 18 7 11 13 15 19 21 23 26 27 29 7 11 13 15 19 21 23 26 27 29 22 28 25 28 20 20 22 25 25 28 22 28 25 28 20 20 22 25 25 28 2 1 1 1 4 1 16 1 7 1 2 1 1 1 4 1 16 1 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.8867 177.4247 168.5246 178.6084 182.6347 183.0622 168.6466 169.2488 172.5083 181.4657 182.7411 190.0806 182.5571 187.2297 171.598 175.0777 173.7812 180.0659 173.6467 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 11 11 14 14 14 14 14 26 26 26 13 13 15 15 15 15 21 21 13 13 13 21 21 21 7 7 29 29 19 19 19 29 29 29 22 16 16 16 7 7 7 19 19 19 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 8 8 8 8 18 18 18 18 18 18 2 2 2 5 5 5 5 5 5 25 25 22 22 22 22 22 22 25 25 25 25 28 28 28 28 28 28 20 20 20 20 25 25 25 25 28 28 28 28 28 28 20 20 20 20 22 22 22 22 22 22 16 22 22 22 28 28 28 28 28 28 27 27 27 6 23 6 23 6 23 13 26 7 8 24 7 8 24 13 27 13 27 15 29 30 15 29 30 9 19 9 19 26 27 26 27 11 29 30 11 29 30 9 21 9 21 8 23 24 8 23 24 17 7 23 24 11 15 30 11 15 30 115.1797 -127.9335 -7.8914 64.5655 -179.8345 -55.7866 59.8134 -175.7317 -60.1316 -58.2008 35.3474 -121.7086 69.2279 -23.6027 -1.1151 -170.1786 96.9908 -12.28 -110.3065 90.1113 -7.9152 -80.7208 16.4385 150.8838 7.9767 105.136 -120.4187 1.9376 109.0396 -106.2021 0.8999 8.1801 111.9229 -94.968 8.7748 -6.4493 -122.0799 123.4886 106.8271 -8.8036 -123.235 -4.2629 -110.7662 102.9088 -3.5945 78.1022 44.7812 -59.1415 -22.9778 -56.2989 -160.2215 1.7394 -70.0418 -24.7209 79.8328 24.4524 114.9299 -119.4986 -82.0344 8.4431 134.0147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00062 0.00067 0.00086 0.00141 0.00176 0.00253 0.00281 0.00305 0.00322 0.00365 0.00416 0.00448 0.00480 0.00555 0.00610 0.00639 0.00661 0.00733 0.00784 0.00803 0.00824 0.00889 0.00937 0.01009 0.01032 0.01057 0.01131 0.01145 0.01178 0.01286 0.01367 0.01421 0.01448 0.01468 0.01687 0.01767 0.01787 0.01854 0.02005 0.02180 0.02238 0.02366 0.03558 0.03799 0.04293 0.04472 0.04758 0.05098 0.05590 0.05805 0.06250 0.06858 0.07523 0.08157 0.09180 0.10095 0.12522 0.16065 0.16412 0.16903 0.18642 0.22931 0.24073 0.28558 0.33232 0.38257 0.39689 0.42441 0.44952 0.45098 0.45453 0.46673 0.47092 0.47441 0.48402 0.48951 0.49913 0.49996 0.50600 0.50646 0.52412 0.52609 0.52801 Angle between quadratic step and forces= 70.36 degrees. 1 2 3 0.00135198 0.00000271 0.00000000 0.00000200 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.70469 2.70429 2.68144 2.72005 3.55932 1.82594 3.31409 1.84561 3.60185 1.83753 3.80278 1.83331 1.85017 1.83787 3.57033 3.49019 1.85201 1.84940 3.39508 3.50176 3.48329 1.83291 1.85630 3.32358 3.47239 1.86004 1.86376 1.82511 1.85064 1.83541 1.86780 1.82346 1.86825 1.88809 1.96006 1.89583 1.95137 1.89827 2.06711 1.93925 1.99210 1.79317 2.74341 1.79858 1.75026 1.53267 1.81237 1.95458 1.73079 1.79485 1.81772 1.83655 1.73293 1.85065 1.82785 1.67620 2.85639 1.50184 1.73920 1.43787 1.64903 1.83244 1.62308 1.71458 1.80888 1.56610 2.01945 2.14143 1.70422 2.12959 1.85567 2.91184 2.98253 3.09664 2.94131 3.11730 3.18758 3.19504 2.94344 2.95395 3.01084 3.16717 3.18943 3.31753 3.18622 3.26778 2.99495 3.05568 3.03305 3.14274 3.03071 2.01026 -2.23286 -0.13773 1.12688 -3.13870 -0.97366 1.04394 -3.06710 -1.04949 -1.01579 0.61693 -2.12422 1.20825 -0.41194 -0.01946 -2.97018 1.69281 -0.21433 -1.92521 1.57274 -0.13815 -1.40884 0.28691 2.63342 0.13922 1.83497 -2.10170 0.03382 1.90310 -1.85358 0.01571 0.14277 1.95342 -1.65750 0.15315 -0.11256 -2.13070 2.15528 1.86448 -0.15365 -2.15086 -0.07440 -1.93324 1.79610 -0.06274 1.36314 0.78158 -1.03221 -0.40104 -0.98260 -2.79639 0.03036 -1.22246 -0.43146 1.39335 0.42678 2.00590 -2.08564 -1.43177 0.14736 2.33900 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 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-0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00011 -0.00012 0.00016 -0.00035 0.00000 -0.00052 -0.00006 0.00142 0.00013 -0.00395 -0.00002 -0.00001 0.00001 0.00063 -0.00003 0.00003 -0.00002 0.00004 -0.00076 0.00056 -0.00001 -0.00001 0.00021 0.00014 0.00002 0.00007 0.00002 -0.00004 -0.00001 -0.00005 -0.00000 0.00008 -0.00011 -0.00001 0.00012 -0.00010 0.00004 -0.00030 -0.00005 0.00042 0.00027 0.00096 0.00010 -0.00026 0.00019 -0.00009 -0.00142 -0.00021 -0.00008 -0.00003 0.00037 0.00006 0.00110 0.00008 -0.00015 -0.00038 -0.00087 -0.00238 0.00115 0.00305 -0.00012 0.00083 0.00135 -0.00009 0.00077 -0.00104 0.00112 -0.00026 -0.00095 -0.00001 -0.00005 0.00007 0.00020 0.00009 0.00017 -0.00000 -0.00084 -0.00034 0.00059 0.00006 0.00119 0.00058 0.00028 -0.00036 -0.00003 0.00012 0.00043 -0.00036 -0.00168 -0.00009 -0.00437 -0.00425 -0.00428 0.00137 0.00194 0.00135 0.00192 0.00125 0.00182 0.00312 0.00432 -0.00163 -0.00075 -0.00422 -0.00121 -0.00032 -0.00379 0.00019 -0.00126 0.00032 -0.00113 0.00004 0.00002 0.00019 0.00019 0.00017 0.00034 -0.00135 -0.00020 -0.00080 0.00036 -0.00059 -0.00051 0.00004 0.00012 0.00011 0.00111 0.00166 -0.00142 -0.00043 0.00013 -0.00067 -0.00088 -0.00025 -0.00046 0.00233 0.00056 0.00049 0.00222 0.00046 0.00039 -0.00196 -0.00170 0.00094 0.00051 -0.00015 0.00054 -0.00069 -0.00021 0.00048 -0.00075 0.00006 -0.00011 -0.00012 0.00016 -0.00035 0.00000 -0.00052 -0.00006 0.00142 0.00013 -0.00395 -0.00002 -0.00001 0.00001 0.00063 -0.00003 0.00003 -0.00002 0.00004 -0.00076 0.00056 -0.00001 -0.00001 0.00021 0.00014 0.00002 0.00007 0.00002 -0.00004 -0.00001 -0.00005 -0.00000 0.00008 -0.00011 -0.00001 0.00011 -0.00010 0.00004 -0.00031 -0.00005 0.00042 0.00026 0.00096 0.00010 -0.00026 0.00019 -0.00009 -0.00142 -0.00021 -0.00008 -0.00003 0.00037 0.00006 0.00110 0.00008 -0.00015 -0.00038 -0.00087 -0.00238 0.00115 0.00305 -0.00012 0.00083 0.00134 -0.00009 0.00077 -0.00104 0.00112 -0.00026 -0.00095 -0.00001 -0.00005 0.00007 0.00020 0.00009 0.00017 -0.00000 -0.00084 -0.00034 0.00059 0.00006 0.00120 0.00058 0.00028 -0.00036 -0.00003 0.00012 0.00043 -0.00036 -0.00168 -0.00009 -0.00437 -0.00425 -0.00428 0.00137 0.00194 0.00135 0.00192 0.00125 0.00182 0.00312 0.00431 -0.00163 -0.00075 -0.00422 -0.00121 -0.00032 -0.00379 0.00019 -0.00126 0.00032 -0.00113 0.00004 0.00002 0.00019 0.00019 0.00017 0.00034 -0.00135 -0.00020 -0.00080 0.00036 -0.00059 -0.00051 0.00004 0.00012 0.00011 0.00111 0.00166 -0.00142 -0.00043 0.00013 -0.00067 -0.00088 -0.00025 -0.00046 0.00233 0.00056 0.00049 0.00222 0.00046 0.00039 -0.00196 -0.00170 0.00093 0.00051 -0.00015 0.00054 -0.00069 -0.00021 0.00048 -0.00075 2.70475 2.70418 2.68132 2.72020 3.55897 1.82595 3.31357 1.84555 3.60327 1.83766 3.79883 1.83329 1.85015 1.83788 3.57096 3.49016 1.85204 1.84938 3.39512 3.50100 3.48386 1.83289 1.85629 3.32379 3.47253 1.86006 1.86383 1.82512 1.85061 1.83540 1.86775 1.82346 1.86833 1.88798 1.96005 1.89595 1.95127 1.89831 2.06681 1.93920 1.99252 1.79344 2.74437 1.79868 1.75000 1.53286 1.81227 1.95317 1.73058 1.79477 1.81768 1.83692 1.73299 1.85175 1.82793 1.67605 2.85601 1.50097 1.73682 1.43902 1.65209 1.83232 1.62390 1.71593 1.80879 1.56688 2.01840 2.14256 1.70396 2.12864 1.85566 2.91178 2.98260 3.09684 2.94140 3.11748 3.18757 3.19420 2.94310 2.95454 3.01090 3.16837 3.19001 3.31781 3.18587 3.26775 2.99507 3.05611 3.03269 3.14107 3.03061 2.00590 -2.23711 -0.14201 1.12825 -3.13677 -0.97231 1.04586 -3.06585 -1.04768 -1.01267 0.62124 -2.12585 1.20751 -0.41616 -0.02067 -2.97050 1.68902 -0.21414 -1.92647 1.57306 -0.13927 -1.40880 0.28693 2.63361 0.13941 1.83514 -2.10136 0.03246 1.90290 -1.85437 0.01607 0.14218 1.95291 -1.65746 0.15327 -0.11245 -2.12959 2.15694 1.86306 -0.15408 -2.15073 -0.07507 -1.93412 1.79585 -0.06320 1.36547 0.78214 -1.03172 -0.39882 -0.98214 -2.79601 0.02840 -1.22416 -0.43053 1.39386 0.42662 2.00645 -2.08633 -1.43198 0.14784 2.33825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.006413 0.001352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.542486e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1068.8366695033 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) -0.0344521366 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.431260 0.000000 1.431048 2.301524 0.000000 1.418958 2.308511 2.314792 0.000000 1.439387 2.384121 2.376973 2.323617 0.000000 2.001832 2.640517 2.570732 3.172980 0.966247 0.000000 4.221549 5.332980 4.168869 4.932640 3.157278 2.877823 0.000000 3.725805 4.988180 4.331710 3.137885 3.228825 4.008198 3.878621 0.000000 2.796839 3.414651 1.940353 4.014874 2.852760 2.364095 3.341713 5.215930 0.000000 4.017622 4.115449 5.126304 4.679369 2.877976 2.774046 4.440701 4.847286 5.079328 0.000000 4.269897 4.495950 5.167706 5.098947 2.992853 2.626618 3.860309 5.043911 4.765855 0.979066 0.000000 4.299164 4.125939 4.432211 5.674516 3.721071 2.798591 4.413900 6.758953 3.208084 3.814300 3.305954 0.000000 3.895597 3.479700 4.272911 5.224249 3.425007 2.631487 4.808745 6.584171 3.468600 3.342560 3.070526 0.980042 0.000000 3.147811 3.437531 4.306595 3.736746 1.998382 2.127147 3.977364 3.999124 4.489920 0.972559 1.527902 3.875150 3.404073 0.000000 4.479015 4.514520 4.742950 5.773718 3.598956 2.673393 3.884155 6.405238 3.521930 3.292731 2.603245 0.978659 1.541802 3.460997 0.000000 3.791507 4.926255 4.531639 2.878069 3.559272 4.450359 4.768365 0.972380 5.707513 5.130832 5.490922 7.237805 6.946820 4.258903 6.955044 0.000000 2.938955 4.024896 3.749589 1.917861 2.963035 3.906388 4.735923 1.518352 5.105804 4.829647 5.240403 6.683749 6.330056 3.896375 6.513142 0.969933 0.000000 4.622020 5.566819 4.464973 5.534962 3.579763 3.042956 0.976654 4.813321 3.224958 4.599317 3.873571 3.891840 4.454209 4.283672 3.346821 5.675149 5.567251 0.000000 4.104800 4.969058 3.759206 5.156687 3.282055 2.643862 1.545243 4.993519 2.302692 4.682781 4.026140 3.344559 3.928632 4.296677 3.027125 5.774562 5.510110 0.982312 0.000000 3.609430 4.130743 2.901168 4.875521 3.377926 2.673250 3.210080 5.776971 0.970144 5.168810 4.688504 2.773548 3.293813 4.727919 3.039756 6.362709 5.837497 2.815047 1.837509 0.000000 3.603069 3.857457 3.218586 4.975109 3.248678 2.387322 3.509132 6.024694 1.547758 4.573994 4.084336 1.796600 2.346661 4.265865 2.178477 6.568649 6.009604 3.040592 2.173903 0.984292 0.000000 3.610983 4.946463 3.819181 3.770603 2.736803 3.077629 1.906019 2.012345 3.937164 4.494773 4.297458 5.508309 5.602302 3.758023 5.080315 2.932989 3.047404 2.865458 3.133023 4.257619 4.596144 0.000000 2.685532 3.980176 3.068284 3.008733 1.753741 2.180986 2.084844 2.120412 3.326735 3.809290 3.701296 4.792618 4.779111 2.993085 4.451748 2.853967 2.674697 2.893266 2.931225 3.745029 3.964304 0.986258 0.000000 3.718188 5.125543 3.606125 3.800808 3.172849 3.517859 2.276568 2.299154 3.809095 5.320220 5.125315 5.905337 6.044276 4.532390 5.590658 3.137858 3.199199 3.172089 3.278629 4.210993 4.733421 0.965806 1.548634 0.000000 3.682338 2.843496 4.550367 4.718907 3.422672 3.069933 5.753099 6.427974 4.524295 2.852234 3.148832 2.823608 1.853051 2.920591 3.107717 6.550225 5.866839 5.666547 5.240657 4.684900 3.875835 6.006796 5.077904 6.527942 0.000000 3.678170 3.149320 4.696221 4.613599 3.082631 2.787640 5.288156 5.878050 4.665782 1.889339 2.277842 2.982167 2.140683 2.091744 2.948885 6.039946 5.461024 5.269644 5.001659 4.799227 4.026873 5.487913 4.607003 6.119233 0.979318 0.000000 2.857192 1.883510 3.754021 3.870874 2.899910 2.717253 5.567233 5.903645 4.043242 3.133451 3.504679 3.122850 2.211996 2.888389 3.488675 5.959481 5.195616 5.587923 5.084603 4.390978 3.720780 5.610588 4.639969 6.036345 0.971257 1.533316 0.000000 4.999673 5.395219 5.447985 6.039852 3.720042 3.011173 3.145150 5.747574 4.401164 2.817239 1.846930 2.808522 3.152164 3.109526 1.843280 6.414854 6.220821 2.738033 3.001618 3.971582 3.426166 4.371657 3.992802 5.082022 4.151789 3.560238 4.521873 0.000000 4.766867 5.387951 5.030117 5.779660 3.495920 2.807149 2.224718 5.278970 3.888893 3.341762 2.443705 3.059401 3.528036 3.367872 2.204388 6.034952 5.882484 1.758765 2.148479 3.440781 3.121107 3.675586 3.420845 4.308213 4.651680 4.118031 4.843750 0.988396 0.000000 5.961179 6.345296 6.385168 6.976493 4.662761 3.973008 3.710915 6.465208 5.240950 3.472516 2.503515 3.464419 3.885619 3.906756 2.492936 7.167714 7.051082 3.218418 3.627873 4.714163 4.184951 5.049867 4.795054 5.774194 4.908903 4.303204 5.376529 0.964935 1.563358 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3237,-1.0837,-.565;-.8005,-2.4118,-.46;-1.2773,-.7228,-1.949;-2.6799,-1.108,-.1483;-.6037,-.1464,.2564;.3107,-.0533,-.0415;.3162,2.8026,-.396;-3.0824,1.7279,1.1332;.4084,.1275,-2.3967;1.0218,-.3795,2.6199;1.6257,.2724,2.2088;2.9595,-.7233,-.6475;2.5326,-1.4584,-.1597;.2239,-.3188,2.0672;2.9831,.0071,.0034;-3.7466,1.0703,1.4011;-3.4577,.27,.9354;1.2326,2.7634,-.7314;1.2168,2.0335,-1.3886;1.2834,.5417,-2.4594;1.8555,.0098,-1.8606;-1.469,2.4486,.1703;-1.2086,1.4974,.1677;-1.9336,2.5827,-.6657;1.6453,-2.6244,.9747;1.4889,-1.9312,1.6485;.8024,-2.6714,.4945;2.6556,1.3979,1.1679;2.1574,1.9787,.5423;3.3671,1.9387,1.5318; 0.5082057 0.3897928 0.3391090 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= 1.48D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59479764234 -1012.59479764 1 1.009306468409e+03 -4.552829999334e+03 1.462116557906e+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= 4.55D+01 1.31D+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= 2.35D+00 1.51D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.39D-02 2.21D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.08D-04 1.02D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.09D-07 3.75D-05. 63 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.05D-10 1.58D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.41D-13 6.86D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 5.10D-16 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 524 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.961 -0.535 119.948 0.203 -0.399 117.000 113.029 0.533 112.301 0.761 0.156 109.049 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10304.200S Tue Aug 1 01:16:32 2023 -24.64383 -24.64132 -24.64089 -19.12702 -19.12548 -19.11817 -19.11702 -19.11564 -19.11558 -19.11482 -19.11292 -19.11207 -6.85278 -1.19552 -1.15384 -1.15015 -1.02408 -1.01767 -1.01187 -1.00812 -1.00432 -0.99989 -0.99882 -0.99469 -0.98854 -0.57477 -0.53977 -0.53602 -0.53409 -0.52900 -0.52344 -0.52174 -0.52016 -0.51746 -0.51142 -0.49692 -0.49154 -0.43649 -0.43082 -0.42088 -0.41621 -0.40956 -0.40515 -0.40492 -0.40168 -0.40043 -0.39123 -0.37869 -0.37702 -0.37569 -0.36867 -0.35665 -0.32762 -0.32298 -0.32064 -0.31916 -0.31707 -0.31530 -0.31436 -0.31300 -0.31074 -0.00358 0.02474 0.02761 0.03296 0.05923 0.07765 0.08020 0.08584 0.09395 0.10411 0.11401 0.12050 0.12528 0.12919 0.13830 0.14292 0.14509 0.15804 0.16651 0.16843 0.17234 0.17724 0.18526 0.18707 0.19845 0.19966 0.20368 0.20571 0.20932 0.21072 0.21528 0.22052 0.22573 0.23350 0.24003 0.24397 0.24705 0.25154 0.25651 0.26236 0.26935 0.27252 0.27448 0.27609 0.28048 0.28396 0.28726 0.29294 0.29617 0.30348 0.30935 0.31783 0.32548 0.32758 0.34493 0.35122 0.35954 0.36217 0.37873 0.39879 0.40659 0.41634 0.43293 0.44789 0.46107 0.47105 0.47675 0.49641 0.50595 0.51559 0.52493 0.53128 0.54307 0.54493 0.54745 0.55898 0.56461 0.56967 0.57185 0.58176 0.59923 0.60918 0.61326 0.62340 0.63815 0.64560 0.64905 0.65585 0.67187 0.68300 0.68717 0.70833 0.72630 0.79831 0.93150 0.95513 0.96814 0.97192 0.97936 0.99625 1.00198 1.00431 1.01250 1.02039 1.03835 1.04395 1.04999 1.05668 1.06752 1.06909 1.07278 1.07925 1.08625 1.09284 1.09814 1.10266 1.11725 1.12658 1.13205 1.14171 1.17181 1.18698 1.19477 1.24654 1.25993 1.27268 1.28264 1.29286 1.29806 1.30952 1.31340 1.32307 1.33829 1.34033 1.34305 1.35475 1.36527 1.37299 1.37752 1.38993 1.39545 1.40336 1.40919 1.41506 1.42211 1.43162 1.44223 1.44544 1.45413 1.46042 1.47591 1.48156 1.49293 1.50431 1.51252 1.52125 1.53912 1.54699 1.56279 1.57031 1.57307 1.60451 1.62177 1.62635 1.65162 1.67569 1.68532 1.69454 1.73033 1.73620 1.74202 1.76573 1.78712 1.79697 1.80666 1.82551 1.83115 1.85771 1.98508 2.02387 2.04153 2.05431 2.06378 2.15804 2.17461 2.19772 2.21113 2.22344 2.23618 2.26436 2.29823 2.32103 2.33578 2.34323 2.35947 2.36795 2.38560 2.40240 2.41821 2.45962 2.52416 2.54928 2.56143 2.64806 2.66206 2.68077 2.69731 2.70867 2.71724 2.72889 2.75529 2.75936 2.77277 2.79155 2.81112 2.83794 2.85435 2.93474 3.08176 3.08797 3.09034 3.10406 3.10709 3.11138 3.11901 3.13070 3.13549 3.14005 3.14656 3.15200 3.15466 3.15634 3.15971 3.18018 3.19701 3.21854 3.23924 3.30255 3.32073 3.34541 3.35002 3.35716 3.37600 3.38126 3.39170 3.54544 3.67004 3.69088 3.70504 3.72354 3.72993 3.74965 3.77719 3.78209 3.81198 3.81374 3.83506 3.83793 3.84740 3.85616 3.89055 3.90082 3.92577 3.92865 3.92935 3.93814 3.94169 3.94598 3.95344 3.96336 3.97913 3.98735 4.09969 4.21691 4.23308 4.38005 4.64212 4.65956 4.95438 5.01767 5.02576 5.04370 5.05336 5.05775 5.08559 5.13225 5.20501 5.32518 5.37053 5.37963 5.39164 5.39992 5.44756 5.46312 5.48160 5.51996 5.58111 5.66191 5.68510 5.69264 5.70139 5.71008 5.71313 5.74406 5.77912 6.32012 6.34707 6.39639 6.42502 6.44085 6.45122 6.48162 6.61825 6.66830 14.57175 49.88875 49.91214 49.91666 49.92276 49.92834 49.93315 49.94268 49.96491 49.97695 66.83779 66.84710 66.85640 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 1.073282 -0.477082 -0.458873 -0.479285 -0.919727 0.350833 0.394345 0.359255 0.313866 -0.711389 0.389437 -0.795280 0.399809 0.341241 0.379701 -0.716925 0.335566 -0.792358 0.393111 -0.733603 0.405473 -0.751570 0.420738 0.314349 -0.717747 0.363360 0.330025 -0.781685 0.418135 0.352998 -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 1.073282 -0.477082 -0.458873 -0.479285 -0.568893 0.019289 -0.015771 -0.022104 -0.004902 -0.014264 -0.016483 -0.024362 -0.010552 -1.00000 1.57385920e+00 1.98693671e+00 -1.17074671e-01 1.19960594e+02 -5.34841712e-01 1.19947641e+02 2.02721938e-01 -3.99176489e-01 1.16999914e+02 -9.0757 -0.0008 -0.0003 0.0008 4.7357 16.3413 27.2937 32.1749 43.1786 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 27.0410 31.4039 43.0352 50.3150 60.4843 62.4804 67.7209 82.2941 84.9618 100.8825 118.0852 139.5210 145.7478 149.2784 158.1101 170.2361 177.7904 184.0038 188.4580 192.4697 196.8583 204.2525 228.1734 243.8517 246.6298 310.8721 350.3570 356.1239 378.2334 387.3754 395.6526 401.3631 421.4290 456.1352 463.7588 485.3899 497.0677 506.9413 510.4441 519.6522 533.2405 559.6148 576.9950 597.3695 614.2279 629.0637 655.6789 686.6068 711.8238 719.4043 740.8544 748.2240 789.7930 885.6113 903.4837 915.1286 932.2076 1040.9585 1221.3254 1605.5703 1620.8485 1643.3602 1648.2800 1654.2403 1657.5389 1660.9315 1667.6894 3304.6243 3366.9432 3391.8959 3461.1552 3478.8953 3507.5336 3537.8448 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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 -1012.5947976 5.68E-9 9.542E-6 0.2244854 0.2506337 -1012.3441639 -1012.3432197 -1012.4262822 8.5214168,-0.9984848,-7.522932,-9.7317821,5.8225246,8.4487295 C01 [X(B1F3H17O9)] 2.4226529 0.6101032 0.444054 2.4268032 -0.0302684 0.0420813 -0.0335597 2.3025603 -0.0560878 0.040594 0.0088327 2.3215594 -0.7855332 -0.0037248 -0.1728955 0.0144055 -0.6698216 -0.1936792 -0.177912 -0.2033708 -1.3374868 -0.7628878 -0.0287077 0.0432958 -0.00931 -1.3805295 -0.0231152 0.0239157 -0.0304901 -0.6083767 -0.9526462 -0.1646131 0.2947028 -0.1699826 -0.7137675 0.2556528 0.2990535 0.2243297 -1.032377 -1.4578207 0.2511017 -0.1870986 0.2998591 -1.0203767 -0.1213952 -0.212589 -0.1107053 -1.101634 0.4084123 0.0231509 -0.0192389 -0.015292 0.4246595 0.0601361 0.0121436 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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:-1.7198,.243,-.0107;-2.1522,-.0685,-1.3391;-1.7067,1.6695,.1024;-2.6773,-.275,.8994;-.4346,-.3293,.2937;.2566,.051,-.2641;2.0116,.9348,1.8384;-.9442,-1.0284,3.4045;.0174,2.3985,-.4083;1.0659,-2.5609,-.7316;1.8587,-1.989,-.6774;1.7083,.7244,-2.56;1.0093,.0756,-2.7855;.4054,-2.0703,-.213;2.3084,.2261,-1.969;-1.812,-1.466,3.3726;-2.1884,-1.1378,2.541;2.6135,1.3271,1.1768;2.0184,1.8322,.5805;.9259,2.6057,-.6783;1.1258,1.964,-1.3973;.5498,.1751,2.797;.1401,.0192,1.9135;.1347,.9827,3.1259;-.1918,-1.3231,-2.9725;.2538,-1.8649,-2.2891;-.9413,-.9273,-2.4983;3.1581,-.6784,-.606;3.0398,.0045,.0987;4.1017,-.8779,-.6347; 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/ CONF137 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 1068.8366695033 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) -0.0344521366 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431260 0.000000 1.431048 2.301524 0.000000 1.418958 2.308511 2.314792 0.000000 1.439387 2.384121 2.376973 2.323617 0.000000 2.001832 2.640517 2.570732 3.172980 0.966247 0.000000 4.221549 5.332980 4.168869 4.932640 3.157278 2.877823 0.000000 3.725805 4.988180 4.331710 3.137885 3.228825 4.008198 3.878621 0.000000 2.796839 3.414651 1.940353 4.014874 2.852760 2.364095 3.341713 5.215930 0.000000 4.017622 4.115449 5.126304 4.679369 2.877976 2.774046 4.440701 4.847286 5.079328 0.000000 4.269897 4.495950 5.167706 5.098947 2.992853 2.626618 3.860309 5.043911 4.765855 0.979066 0.000000 4.299164 4.125939 4.432211 5.674516 3.721071 2.798591 4.413900 6.758953 3.208084 3.814300 3.305954 0.000000 3.895597 3.479700 4.272911 5.224249 3.425007 2.631487 4.808745 6.584171 3.468600 3.342560 3.070526 0.980042 0.000000 3.147811 3.437531 4.306595 3.736746 1.998382 2.127147 3.977364 3.999124 4.489920 0.972559 1.527902 3.875150 3.404073 0.000000 4.479015 4.514520 4.742950 5.773718 3.598956 2.673393 3.884155 6.405238 3.521930 3.292731 2.603245 0.978659 1.541802 3.460997 0.000000 3.791507 4.926255 4.531639 2.878069 3.559272 4.450359 4.768365 0.972380 5.707513 5.130832 5.490922 7.237805 6.946820 4.258903 6.955044 0.000000 2.938955 4.024896 3.749589 1.917861 2.963035 3.906388 4.735923 1.518352 5.105804 4.829647 5.240403 6.683749 6.330056 3.896375 6.513142 0.969933 0.000000 4.622020 5.566819 4.464973 5.534962 3.579763 3.042956 0.976654 4.813321 3.224958 4.599317 3.873571 3.891840 4.454209 4.283672 3.346821 5.675149 5.567251 0.000000 4.104800 4.969058 3.759206 5.156687 3.282055 2.643862 1.545243 4.993519 2.302692 4.682781 4.026140 3.344559 3.928632 4.296677 3.027125 5.774562 5.510110 0.982312 0.000000 3.609430 4.130743 2.901168 4.875521 3.377926 2.673250 3.210080 5.776971 0.970144 5.168810 4.688504 2.773548 3.293813 4.727919 3.039756 6.362709 5.837497 2.815047 1.837509 0.000000 3.603069 3.857457 3.218586 4.975109 3.248678 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3.149320 4.696221 4.613599 3.082631 2.787640 5.288156 5.878050 4.665782 1.889339 2.277842 2.982167 2.140683 2.091744 2.948885 6.039946 5.461024 5.269644 5.001659 4.799227 4.026873 5.487913 4.607003 6.119233 0.979318 0.000000 2.857192 1.883510 3.754021 3.870874 2.899910 2.717253 5.567233 5.903645 4.043242 3.133451 3.504679 3.122850 2.211996 2.888389 3.488675 5.959481 5.195616 5.587923 5.084603 4.390978 3.720780 5.610588 4.639969 6.036345 0.971257 1.533316 0.000000 4.999673 5.395219 5.447985 6.039852 3.720042 3.011173 3.145150 5.747574 4.401164 2.817239 1.846930 2.808522 3.152164 3.109526 1.843280 6.414854 6.220821 2.738033 3.001618 3.971582 3.426166 4.371657 3.992802 5.082022 4.151789 3.560238 4.521873 0.000000 4.766867 5.387951 5.030117 5.779660 3.495920 2.807149 2.224718 5.278970 3.888893 3.341762 2.443705 3.059401 3.528036 3.367872 2.204388 6.034952 5.882484 1.758765 2.148479 3.440781 3.121107 3.675586 3.420845 4.308213 4.651680 4.118031 4.843750 0.988396 0.000000 5.961179 6.345296 6.385168 6.976493 4.662761 3.973008 3.710915 6.465208 5.240950 3.472516 2.503515 3.464419 3.885619 3.906756 2.492936 7.167714 7.051082 3.218418 3.627873 4.714163 4.184951 5.049867 4.795054 5.774194 4.908903 4.303204 5.376529 0.964935 1.563358 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3237,-1.0837,-.565;-.8005,-2.4118,-.46;-1.2773,-.7228,-1.949;-2.6799,-1.108,-.1483;-.6037,-.1464,.2564;.3107,-.0533,-.0415;.3162,2.8026,-.396;-3.0824,1.7279,1.1332;.4084,.1275,-2.3967;1.0218,-.3795,2.6199;1.6257,.2724,2.2088;2.9595,-.7233,-.6475;2.5326,-1.4584,-.1597;.2239,-.3188,2.0672;2.9831,.0071,.0034;-3.7466,1.0703,1.4011;-3.4577,.27,.9354;1.2326,2.7634,-.7314;1.2168,2.0335,-1.3886;1.2834,.5417,-2.4594;1.8555,.0098,-1.8606;-1.469,2.4486,.1703;-1.2086,1.4974,.1677;-1.9336,2.5827,-.6657;1.6453,-2.6244,.9747;1.4889,-1.9312,1.6485;.8024,-2.6714,.4945;2.6556,1.3979,1.1679;2.1574,1.9787,.5423;3.3671,1.9387,1.5318; 0.5082057 0.3897928 0.3391090 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= 1.48D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59479764240 -1012.59479764 1 1.009306446153e+03 -4.552829994159e+03 1.462116574987e+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. 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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 1.073281 -0.477082 -0.458873 -0.479285 -0.919725 0.350833 0.394345 0.359255 0.313865 -0.711390 0.389437 -0.795282 0.399810 0.341241 0.379701 -0.716925 0.335566 -0.792358 0.393111 -0.733601 0.405472 -0.751568 0.420737 0.314349 -0.717747 0.363361 0.330025 -0.781684 0.418135 0.352998 -1.00000 4.0003 5.0503 -0.2976 6.4496 -124.7396 -109.9883 -114.5428 8.3232 18.6928 1.9588 -8.3160 6.4353 1.8807 8.3232 18.6928 1.9588 101.8964 15.3792 -14.1696 -17.8746 30.5802 -10.0338 -3.0359 3.2588 -3.9286 50.5100 -2644.7472 -1663.2161 -1254.7411 269.6125 332.3400 32.6804 68.6726 75.9542 39.0027 -632.0904 -617.5816 -419.5387 -11.8854 52.6630 37.5227 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF137 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5947976 RMSD=8.419e-09 Dipole=2.4226544,0.6101029,0.444057 Quadrupole=8.521418,-0.9984789,-7.5229391,-9.7317789,5.8225344,8.4487302 PG=C01 [X(B1F3H17O9)] 0 -1.7198078263 0.2429614502 -0.0107322271 0 -2.1522205312 -0.0685347039 -1.3390754891 0 -1.7067420383 1.6694695663 0.102417924 0 -2.6772630977 -0.2750417456 0.899430009 0 -0.4346442326 -0.3293253772 0.2936990774 0 0.2566198724 0.0509751113 -0.2641176783 0 2.0115970304 0.9348384708 1.8384304573 0 -0.9442054659 -1.0284359248 3.4044710203 0 0.0173885485 2.3985104392 -0.4083096513 0 1.0658620922 -2.5608989597 -0.7316337966 0 1.858703149 -1.9890286578 -0.677440829 0 1.7083438766 0.7243938783 -2.5600082208 0 1.0093113216 0.0755713161 -2.7855412782 0 0.4053764794 -2.0703478403 -0.2129919625 0 2.3084241651 0.2260621829 -1.9689554066 0 -1.8120105023 -1.4659510576 3.3725561928 0 -2.1883528459 -1.1377803216 2.5410272902 0 2.6134905072 1.3270771906 1.176821775 0 2.0183885395 1.8322190697 0.5804804103 0 0.9258729146 2.6057395911 -0.6782944733 0 1.1257977154 1.963994992 -1.3973393425 0 0.5498246797 0.1750530097 2.7969994371 0 0.1400981698 0.0191802988 1.9135212777 0 0.1346780408 0.9826667339 3.125928205 0 -0.191751766 -1.323102715 -2.9725054377 0 0.2537963831 -1.8648560518 -2.289091917 0 -0.9412700783 -0.9272509604 -2.4983064856 0 3.1580520501 -0.6784052284 -0.6059614412 0 3.0398331438 0.0045103011 0.0987205822 0 4.10170913 -0.8778638749 -0.6347111456 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:-1.7198,.243,-.0107;-2.1522,-.0685,-1.3391;-1.7067,1.6695,.1024;-2.6773,-.275,.8994;-.4346,-.3293,.2937;.2566,.051,-.2641;2.0116,.9348,1.8384;-.9442,-1.0284,3.4045;.0174,2.3985,-.4083;1.0659,-2.5609,-.7316;1.8587,-1.989,-.6774;1.7083,.7244,-2.56;1.0093,.0756,-2.7855;.4054,-2.0703,-.213;2.3084,.2261,-1.969;-1.812,-1.466,3.3726;-2.1884,-1.1378,2.541;2.6135,1.3271,1.1768;2.0184,1.8322,.5805;.9259,2.6057,-.6783;1.1258,1.964,-1.3973;.5498,.1751,2.797;.1401,.0192,1.9135;.1347,.9827,3.1259;-.1918,-1.3231,-2.9725;.2538,-1.8649,-2.2891;-.9413,-.9273,-2.4983;3.1581,-.6784,-.606;3.0398,.0045,.0987;4.1017,-.8779,-.6347; 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/ CONF137 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 1068.8366695033 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) -0.0344521366 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431260 0.000000 1.431048 2.301524 0.000000 1.418958 2.308511 2.314792 0.000000 1.439387 2.384121 2.376973 2.323617 0.000000 2.001832 2.640517 2.570732 3.172980 0.966247 0.000000 4.221549 5.332980 4.168869 4.932640 3.157278 2.877823 0.000000 3.725805 4.988180 4.331710 3.137885 3.228825 4.008198 3.878621 0.000000 2.796839 3.414651 1.940353 4.014874 2.852760 2.364095 3.341713 5.215930 0.000000 4.017622 4.115449 5.126304 4.679369 2.877976 2.774046 4.440701 4.847286 5.079328 0.000000 4.269897 4.495950 5.167706 5.098947 2.992853 2.626618 3.860309 5.043911 4.765855 0.979066 0.000000 4.299164 4.125939 4.432211 5.674516 3.721071 2.798591 4.413900 6.758953 3.208084 3.814300 3.305954 0.000000 3.895597 3.479700 4.272911 5.224249 3.425007 2.631487 4.808745 6.584171 3.468600 3.342560 3.070526 0.980042 0.000000 3.147811 3.437531 4.306595 3.736746 1.998382 2.127147 3.977364 3.999124 4.489920 0.972559 1.527902 3.875150 3.404073 0.000000 4.479015 4.514520 4.742950 5.773718 3.598956 2.673393 3.884155 6.405238 3.521930 3.292731 2.603245 0.978659 1.541802 3.460997 0.000000 3.791507 4.926255 4.531639 2.878069 3.559272 4.450359 4.768365 0.972380 5.707513 5.130832 5.490922 7.237805 6.946820 4.258903 6.955044 0.000000 2.938955 4.024896 3.749589 1.917861 2.963035 3.906388 4.735923 1.518352 5.105804 4.829647 5.240403 6.683749 6.330056 3.896375 6.513142 0.969933 0.000000 4.622020 5.566819 4.464973 5.534962 3.579763 3.042956 0.976654 4.813321 3.224958 4.599317 3.873571 3.891840 4.454209 4.283672 3.346821 5.675149 5.567251 0.000000 4.104800 4.969058 3.759206 5.156687 3.282055 2.643862 1.545243 4.993519 2.302692 4.682781 4.026140 3.344559 3.928632 4.296677 3.027125 5.774562 5.510110 0.982312 0.000000 3.609430 4.130743 2.901168 4.875521 3.377926 2.673250 3.210080 5.776971 0.970144 5.168810 4.688504 2.773548 3.293813 4.727919 3.039756 6.362709 5.837497 2.815047 1.837509 0.000000 3.603069 3.857457 3.218586 4.975109 3.248678 2.387322 3.509132 6.024694 1.547758 4.573994 4.084336 1.796600 2.346661 4.265865 2.178477 6.568649 6.009604 3.040592 2.173903 0.984292 0.000000 3.610983 4.946463 3.819181 3.770603 2.736803 3.077629 1.906019 2.012345 3.937164 4.494773 4.297458 5.508309 5.602302 3.758023 5.080315 2.932989 3.047404 2.865458 3.133023 4.257619 4.596144 0.000000 2.685532 3.980176 3.068284 3.008733 1.753741 2.180986 2.084844 2.120412 3.326735 3.809290 3.701296 4.792618 4.779111 2.993085 4.451748 2.853967 2.674697 2.893266 2.931225 3.745029 3.964304 0.986258 0.000000 3.718188 5.125543 3.606125 3.800808 3.172849 3.517859 2.276568 2.299154 3.809095 5.320220 5.125315 5.905337 6.044276 4.532390 5.590658 3.137858 3.199199 3.172089 3.278629 4.210993 4.733421 0.965806 1.548634 0.000000 3.682338 2.843496 4.550367 4.718907 3.422672 3.069933 5.753099 6.427974 4.524295 2.852234 3.148832 2.823608 1.853051 2.920591 3.107717 6.550225 5.866839 5.666547 5.240657 4.684900 3.875835 6.006796 5.077904 6.527942 0.000000 3.678170 3.149320 4.696221 4.613599 3.082631 2.787640 5.288156 5.878050 4.665782 1.889339 2.277842 2.982167 2.140683 2.091744 2.948885 6.039946 5.461024 5.269644 5.001659 4.799227 4.026873 5.487913 4.607003 6.119233 0.979318 0.000000 2.857192 1.883510 3.754021 3.870874 2.899910 2.717253 5.567233 5.903645 4.043242 3.133451 3.504679 3.122850 2.211996 2.888389 3.488675 5.959481 5.195616 5.587923 5.084603 4.390978 3.720780 5.610588 4.639969 6.036345 0.971257 1.533316 0.000000 4.999673 5.395219 5.447985 6.039852 3.720042 3.011173 3.145150 5.747574 4.401164 2.817239 1.846930 2.808522 3.152164 3.109526 1.843280 6.414854 6.220821 2.738033 3.001618 3.971582 3.426166 4.371657 3.992802 5.082022 4.151789 3.560238 4.521873 0.000000 4.766867 5.387951 5.030117 5.779660 3.495920 2.807149 2.224718 5.278970 3.888893 3.341762 2.443705 3.059401 3.528036 3.367872 2.204388 6.034952 5.882484 1.758765 2.148479 3.440781 3.121107 3.675586 3.420845 4.308213 4.651680 4.118031 4.843750 0.988396 0.000000 5.961179 6.345296 6.385168 6.976493 4.662761 3.973008 3.710915 6.465208 5.240950 3.472516 2.503515 3.464419 3.885619 3.906756 2.492936 7.167714 7.051082 3.218418 3.627873 4.714163 4.184951 5.049867 4.795054 5.774194 4.908903 4.303204 5.376529 0.964935 1.563358 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3237,-1.0837,-.565;-.8005,-2.4118,-.46;-1.2773,-.7228,-1.949;-2.6799,-1.108,-.1483;-.6037,-.1464,.2564;.3107,-.0533,-.0415;.3162,2.8026,-.396;-3.0824,1.7279,1.1332;.4084,.1275,-2.3967;1.0218,-.3795,2.6199;1.6257,.2724,2.2088;2.9595,-.7233,-.6475;2.5326,-1.4584,-.1597;.2239,-.3188,2.0672;2.9831,.0071,.0034;-3.7466,1.0703,1.4011;-3.4577,.27,.9354;1.2326,2.7634,-.7314;1.2168,2.0335,-1.3886;1.2834,.5417,-2.4594;1.8555,.0098,-1.8606;-1.469,2.4486,.1703;-1.2086,1.4974,.1677;-1.9336,2.5827,-.6657;1.6453,-2.6244,.9747;1.4889,-1.9312,1.6485;.8024,-2.6714,.4945;2.6556,1.3979,1.1679;2.1574,1.9787,.5423;3.3671,1.9387,1.5318; 0.5082057 0.3897928 0.3391090 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= 1.48D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59479764240 -1012.59479764 1 1.009306446153e+03 -4.552829994159e+03 1.462116574987e+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. 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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 1.073281 -0.477082 -0.458873 -0.479285 -0.919725 0.350833 0.394345 0.359255 0.313865 -0.711390 0.389437 -0.795282 0.399810 0.341241 0.379701 -0.716925 0.335566 -0.792358 0.393111 -0.733601 0.405472 -0.751568 0.420737 0.314349 -0.717747 0.363361 0.330025 -0.781684 0.418135 0.352998 -1.00000 4.0003 5.0503 -0.2976 6.4496 -124.7396 -109.9883 -114.5428 8.3232 18.6928 1.9588 -8.3160 6.4353 1.8807 8.3232 18.6928 1.9588 101.8964 15.3792 -14.1696 -17.8746 30.5802 -10.0338 -3.0359 3.2588 -3.9286 50.5100 -2644.7472 -1663.2161 -1254.7411 269.6125 332.3400 32.6804 68.6726 75.9542 39.0027 -632.0904 -617.5816 -419.5387 -11.8854 52.6630 37.5227 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF137 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5947976 RMSD=8.419e-09 Dipole=2.4226544,0.6101029,0.444057 Quadrupole=8.521418,-0.9984789,-7.5229391,-9.7317789,5.8225344,8.4487302 PG=C01 [X(B1F3H17O9)] 0 -1.7198078263 0.2429614502 -0.0107322271 0 -2.1522205312 -0.0685347039 -1.3390754891 0 -1.7067420383 1.6694695663 0.102417924 0 -2.6772630977 -0.2750417456 0.899430009 0 -0.4346442326 -0.3293253772 0.2936990774 0 0.2566198724 0.0509751113 -0.2641176783 0 2.0115970304 0.9348384708 1.8384304573 0 -0.9442054659 -1.0284359248 3.4044710203 0 0.0173885485 2.3985104392 -0.4083096513 0 1.0658620922 -2.5608989597 -0.7316337966 0 1.858703149 -1.9890286578 -0.677440829 0 1.7083438766 0.7243938783 -2.5600082208 0 1.0093113216 0.0755713161 -2.7855412782 0 0.4053764794 -2.0703478403 -0.2129919625 0 2.3084241651 0.2260621829 -1.9689554066 0 -1.8120105023 -1.4659510576 3.3725561928 0 -2.1883528459 -1.1377803216 2.5410272902 0 2.6134905072 1.3270771906 1.176821775 0 2.0183885395 1.8322190697 0.5804804103 0 0.9258729146 2.6057395911 -0.6782944733 0 1.1257977154 1.963994992 -1.3973393425 0 0.5498246797 0.1750530097 2.7969994371 0 0.1400981698 0.0191802988 1.9135212777 0 0.1346780408 0.9826667339 3.125928205 0 -0.191751766 -1.323102715 -2.9725054377 0 0.2537963831 -1.8648560518 -2.289091917 0 -0.9412700783 -0.9272509604 -2.4983064856 0 3.1580520501 -0.6784052284 -0.6059614412 0 3.0398331438 0.0045103011 0.0987205822 0 4.10170913 -0.8778638749 -0.6347111456 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:-1.7198,.243,-.0107;-2.1522,-.0685,-1.3391;-1.7067,1.6695,.1024;-2.6773,-.275,.8994;-.4346,-.3293,.2937;.2566,.051,-.2641;2.0116,.9348,1.8384;-.9442,-1.0284,3.4045;.0174,2.3985,-.4083;1.0659,-2.5609,-.7316;1.8587,-1.989,-.6774;1.7083,.7244,-2.56;1.0093,.0756,-2.7855;.4054,-2.0703,-.213;2.3084,.2261,-1.969;-1.812,-1.466,3.3726;-2.1884,-1.1378,2.541;2.6135,1.3271,1.1768;2.0184,1.8322,.5805;.9259,2.6057,-.6783;1.1258,1.964,-1.3973;.5498,.1751,2.797;.1401,.0192,1.9135;.1347,.9827,3.1259;-.1918,-1.3231,-2.9725;.2538,-1.8649,-2.2891;-.9413,-.9273,-2.4983;3.1581,-.6784,-.606;3.0398,.0045,.0987;4.1017,-.8779,-.6347; 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/ CONF137 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 1068.8366695033 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) -0.0344521366 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431260 0.000000 1.431048 2.301524 0.000000 1.418958 2.308511 2.314792 0.000000 1.439387 2.384121 2.376973 2.323617 0.000000 2.001832 2.640517 2.570732 3.172980 0.966247 0.000000 4.221549 5.332980 4.168869 4.932640 3.157278 2.877823 0.000000 3.725805 4.988180 4.331710 3.137885 3.228825 4.008198 3.878621 0.000000 2.796839 3.414651 1.940353 4.014874 2.852760 2.364095 3.341713 5.215930 0.000000 4.017622 4.115449 5.126304 4.679369 2.877976 2.774046 4.440701 4.847286 5.079328 0.000000 4.269897 4.495950 5.167706 5.098947 2.992853 2.626618 3.860309 5.043911 4.765855 0.979066 0.000000 4.299164 4.125939 4.432211 5.674516 3.721071 2.798591 4.413900 6.758953 3.208084 3.814300 3.305954 0.000000 3.895597 3.479700 4.272911 5.224249 3.425007 2.631487 4.808745 6.584171 3.468600 3.342560 3.070526 0.980042 0.000000 3.147811 3.437531 4.306595 3.736746 1.998382 2.127147 3.977364 3.999124 4.489920 0.972559 1.527902 3.875150 3.404073 0.000000 4.479015 4.514520 4.742950 5.773718 3.598956 2.673393 3.884155 6.405238 3.521930 3.292731 2.603245 0.978659 1.541802 3.460997 0.000000 3.791507 4.926255 4.531639 2.878069 3.559272 4.450359 4.768365 0.972380 5.707513 5.130832 5.490922 7.237805 6.946820 4.258903 6.955044 0.000000 2.938955 4.024896 3.749589 1.917861 2.963035 3.906388 4.735923 1.518352 5.105804 4.829647 5.240403 6.683749 6.330056 3.896375 6.513142 0.969933 0.000000 4.622020 5.566819 4.464973 5.534962 3.579763 3.042956 0.976654 4.813321 3.224958 4.599317 3.873571 3.891840 4.454209 4.283672 3.346821 5.675149 5.567251 0.000000 4.104800 4.969058 3.759206 5.156687 3.282055 2.643862 1.545243 4.993519 2.302692 4.682781 4.026140 3.344559 3.928632 4.296677 3.027125 5.774562 5.510110 0.982312 0.000000 3.609430 4.130743 2.901168 4.875521 3.377926 2.673250 3.210080 5.776971 0.970144 5.168810 4.688504 2.773548 3.293813 4.727919 3.039756 6.362709 5.837497 2.815047 1.837509 0.000000 3.603069 3.857457 3.218586 4.975109 3.248678 2.387322 3.509132 6.024694 1.547758 4.573994 4.084336 1.796600 2.346661 4.265865 2.178477 6.568649 6.009604 3.040592 2.173903 0.984292 0.000000 3.610983 4.946463 3.819181 3.770603 2.736803 3.077629 1.906019 2.012345 3.937164 4.494773 4.297458 5.508309 5.602302 3.758023 5.080315 2.932989 3.047404 2.865458 3.133023 4.257619 4.596144 0.000000 2.685532 3.980176 3.068284 3.008733 1.753741 2.180986 2.084844 2.120412 3.326735 3.809290 3.701296 4.792618 4.779111 2.993085 4.451748 2.853967 2.674697 2.893266 2.931225 3.745029 3.964304 0.986258 0.000000 3.718188 5.125543 3.606125 3.800808 3.172849 3.517859 2.276568 2.299154 3.809095 5.320220 5.125315 5.905337 6.044276 4.532390 5.590658 3.137858 3.199199 3.172089 3.278629 4.210993 4.733421 0.965806 1.548634 0.000000 3.682338 2.843496 4.550367 4.718907 3.422672 3.069933 5.753099 6.427974 4.524295 2.852234 3.148832 2.823608 1.853051 2.920591 3.107717 6.550225 5.866839 5.666547 5.240657 4.684900 3.875835 6.006796 5.077904 6.527942 0.000000 3.678170 3.149320 4.696221 4.613599 3.082631 2.787640 5.288156 5.878050 4.665782 1.889339 2.277842 2.982167 2.140683 2.091744 2.948885 6.039946 5.461024 5.269644 5.001659 4.799227 4.026873 5.487913 4.607003 6.119233 0.979318 0.000000 2.857192 1.883510 3.754021 3.870874 2.899910 2.717253 5.567233 5.903645 4.043242 3.133451 3.504679 3.122850 2.211996 2.888389 3.488675 5.959481 5.195616 5.587923 5.084603 4.390978 3.720780 5.610588 4.639969 6.036345 0.971257 1.533316 0.000000 4.999673 5.395219 5.447985 6.039852 3.720042 3.011173 3.145150 5.747574 4.401164 2.817239 1.846930 2.808522 3.152164 3.109526 1.843280 6.414854 6.220821 2.738033 3.001618 3.971582 3.426166 4.371657 3.992802 5.082022 4.151789 3.560238 4.521873 0.000000 4.766867 5.387951 5.030117 5.779660 3.495920 2.807149 2.224718 5.278970 3.888893 3.341762 2.443705 3.059401 3.528036 3.367872 2.204388 6.034952 5.882484 1.758765 2.148479 3.440781 3.121107 3.675586 3.420845 4.308213 4.651680 4.118031 4.843750 0.988396 0.000000 5.961179 6.345296 6.385168 6.976493 4.662761 3.973008 3.710915 6.465208 5.240950 3.472516 2.503515 3.464419 3.885619 3.906756 2.492936 7.167714 7.051082 3.218418 3.627873 4.714163 4.184951 5.049867 4.795054 5.774194 4.908903 4.303204 5.376529 0.964935 1.563358 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3237,-1.0837,-.565;-.8005,-2.4118,-.46;-1.2773,-.7228,-1.949;-2.6799,-1.108,-.1483;-.6037,-.1464,.2564;.3107,-.0533,-.0415;.3162,2.8026,-.396;-3.0824,1.7279,1.1332;.4084,.1275,-2.3967;1.0218,-.3795,2.6199;1.6257,.2724,2.2088;2.9595,-.7233,-.6475;2.5326,-1.4584,-.1597;.2239,-.3188,2.0672;2.9831,.0071,.0034;-3.7466,1.0703,1.4011;-3.4577,.27,.9354;1.2326,2.7634,-.7314;1.2168,2.0335,-1.3886;1.2834,.5417,-2.4594;1.8555,.0098,-1.8606;-1.469,2.4486,.1703;-1.2086,1.4974,.1677;-1.9336,2.5827,-.6657;1.6453,-2.6244,.9747;1.4889,-1.9312,1.6485;.8024,-2.6714,.4945;2.6556,1.3979,1.1679;2.1574,1.9787,.5423;3.3671,1.9387,1.5318; 0.5082057 0.3897928 0.3391090 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= 4.05D-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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60137052635 -1012.64061593379 -0.039245407444 -1012.64080435423 -0.000188420438 -1012.64096224670 -0.000157892471 -1012.64097332550 -0.000011078801 -1012.64097433120 -0.000001005692 -1012.64097435852 -0.000000027322 -1012.64097437171 -0.000000013189 -1012.64097437177 -0.000000000060 -1012.64097437 9 1.009168325110e+03 -4.553337687512e+03 1.462716212653e+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. PT3073.700S Tue Aug 1 01:35:07 2023 -24.64201 -24.63939 -24.63893 -19.12666 -19.12502 -19.11656 -19.11573 -19.11538 -19.11524 -19.11446 -19.11287 -19.11174 -6.84264 -1.19181 -1.15085 -1.14717 -1.02263 -1.01611 -1.01032 -1.00684 -1.00226 -0.99845 -0.99741 -0.99292 -0.98725 -0.57124 -0.53828 -0.53405 -0.53188 -0.52756 -0.52197 -0.52026 -0.51874 -0.51609 -0.50950 -0.49408 -0.48872 -0.43530 -0.43043 -0.41985 -0.41528 -0.40914 -0.40497 -0.40474 -0.40132 -0.40034 -0.39104 -0.37804 -0.37632 -0.37565 -0.36788 -0.35536 -0.32775 -0.32263 -0.32061 -0.31910 -0.31712 -0.31512 -0.31477 -0.31296 -0.31065 -0.00402 0.02443 0.02708 0.03227 0.05752 0.07538 0.07819 0.08372 0.09166 0.10273 0.11239 0.11848 0.12372 0.12784 0.13634 0.13938 0.14263 0.15540 0.16341 0.16484 0.17023 0.17392 0.18239 0.18387 0.19518 0.19722 0.19851 0.20031 0.20483 0.20657 0.21156 0.21541 0.22002 0.22977 0.23495 0.23594 0.24220 0.24663 0.25240 0.25832 0.26370 0.26654 0.26788 0.27009 0.27716 0.27763 0.28477 0.28693 0.28880 0.29666 0.29741 0.30321 0.31139 0.31782 0.32721 0.33649 0.34085 0.35239 0.37362 0.37971 0.38767 0.39129 0.41286 0.41469 0.43160 0.43569 0.45201 0.45569 0.46822 0.47859 0.48085 0.50191 0.50504 0.50709 0.51571 0.51881 0.52101 0.52556 0.53478 0.53931 0.54662 0.54905 0.55491 0.56283 0.56769 0.57358 0.58859 0.59365 0.59840 0.61207 0.61380 0.62423 0.63262 0.63871 0.65157 0.65476 0.65611 0.66499 0.67615 0.68195 0.68665 0.69160 0.70748 0.72819 0.73390 0.73885 0.74194 0.75087 0.76265 0.76748 0.78032 0.78403 0.80277 0.81910 0.82476 0.83145 0.84453 0.86396 0.87235 0.87739 0.88595 0.90023 0.90535 0.91406 0.91751 0.92299 0.92802 0.93973 0.94706 0.95242 0.95611 0.96962 0.97302 0.97741 0.98530 0.99215 1.00032 1.00470 1.01362 1.02095 1.02214 1.02440 1.03266 1.03320 1.04155 1.04775 1.05189 1.05603 1.06381 1.07130 1.07862 1.07909 1.08605 1.10164 1.10931 1.11403 1.12306 1.13705 1.13919 1.14636 1.14819 1.15201 1.15688 1.17071 1.17460 1.17920 1.18948 1.19834 1.21242 1.21675 1.22152 1.23027 1.24458 1.25833 1.26471 1.27064 1.27993 1.28913 1.30119 1.30354 1.30962 1.32076 1.32493 1.33821 1.34240 1.35129 1.35368 1.35755 1.37490 1.38019 1.38299 1.39428 1.40304 1.41008 1.41902 1.42702 1.44003 1.44677 1.44793 1.46142 1.46872 1.47366 1.48249 1.49691 1.50428 1.51683 1.52394 1.54299 1.54691 1.55472 1.56499 1.57249 1.57678 1.58546 1.60981 1.62011 1.62790 1.63299 1.65382 1.66903 1.68381 1.69458 1.70549 1.71495 1.72855 1.74159 1.74760 1.75811 1.77025 1.79040 1.81480 1.84808 1.87363 1.88585 1.91377 1.92568 1.94278 1.95352 1.97177 1.98785 2.01038 2.03300 2.05585 2.06220 2.10269 2.11881 2.13856 2.15865 2.16717 2.18680 2.19895 2.20402 2.21944 2.23521 2.25761 2.26479 2.28157 2.30106 2.30494 2.30927 2.35150 2.35501 2.36963 2.53907 2.54834 2.60381 2.68047 2.69329 2.72180 2.73793 2.74913 2.74961 2.76782 2.77218 2.78168 2.79123 2.80978 2.82404 2.84381 2.86962 2.88560 2.90550 2.92830 2.94674 2.97479 3.00598 3.06277 3.09443 3.11702 3.11977 3.14218 3.17704 3.18539 3.20151 3.21717 3.22157 3.23004 3.25858 3.27717 3.28475 3.29479 3.30462 3.31693 3.34635 3.36085 3.37142 3.37792 3.39021 3.40244 3.42688 3.43523 3.43733 3.44438 3.46166 3.46551 3.47031 3.48677 3.49102 3.50195 3.51864 3.52086 3.53436 3.54438 3.56442 3.57709 3.57921 3.59371 3.61704 3.63148 3.64486 3.65413 3.69135 3.72598 3.82261 3.85724 3.88603 3.90503 3.91710 3.93333 3.96563 3.98179 3.99348 4.03281 4.03686 4.06255 4.07839 4.10782 4.12573 4.12820 4.14556 4.15681 4.16460 4.17361 4.18730 4.20617 4.21428 4.23634 4.26924 4.28030 4.29469 4.34281 4.35386 4.36434 4.37519 4.38597 4.38797 4.40670 4.42237 4.44546 4.64836 4.65185 4.66477 4.68151 4.70144 4.70985 4.71635 4.74101 4.74758 4.75680 4.76389 4.76679 4.77506 4.78706 4.79892 4.82088 4.83343 4.85152 4.86814 4.86870 4.88827 4.90407 4.91308 4.91549 4.91689 4.93127 4.95860 4.96862 4.97768 5.00090 5.00362 5.02565 5.03326 5.03739 5.04106 5.04402 5.05889 5.06632 5.07918 5.09329 5.11284 5.12010 5.17461 5.17938 5.18693 5.19865 5.20470 5.21621 5.22805 5.23216 5.25142 5.25909 5.27573 5.27860 5.29770 5.30193 5.31321 5.31842 5.32331 5.33290 5.34985 5.35628 5.36026 5.37657 5.37999 5.38326 5.39442 5.39940 5.40373 5.42070 5.43146 5.45548 5.45866 5.46297 5.46511 5.46940 5.47741 5.48949 5.50795 5.54286 5.56545 5.57273 5.58855 5.59430 5.60522 5.61090 5.61495 5.61776 5.62039 5.63108 5.63575 5.66412 5.67645 5.69669 5.71214 5.73114 5.75145 5.76079 5.77473 5.78924 5.82240 5.84279 5.86739 5.87821 5.88547 5.90306 5.91702 5.95207 6.00330 6.10664 6.41116 6.42646 6.45829 6.57058 6.59039 6.60597 6.65397 6.66095 6.66772 6.68886 6.72041 6.73845 6.74822 6.76058 6.78942 6.86577 6.87613 6.90048 6.95403 6.95953 6.98027 6.99121 7.00612 7.01295 7.02087 7.02917 7.03686 7.04990 7.05147 7.06896 7.08030 7.08428 7.10566 7.11454 7.14374 7.14792 7.15931 7.17849 7.26581 7.31725 7.37420 7.40017 7.43967 7.45311 7.67717 8.04975 8.05967 14.34145 14.34517 14.37388 14.37717 14.38230 14.38377 14.38557 14.38852 14.39149 14.39385 14.39908 14.40002 14.41530 14.42144 14.42498 14.43018 14.44636 14.45283 14.45530 14.46687 14.46956 14.47656 14.50383 14.51124 14.52736 14.53239 14.64182 14.64431 14.67791 14.68937 14.69773 14.70464 14.70644 14.71187 14.73496 14.79899 15.01964 15.07173 15.08132 15.08235 15.08751 15.09219 15.09572 15.10388 15.11177 16.02963 19.34910 19.37148 19.37595 19.38611 19.39111 19.40236 19.41682 19.42358 19.47281 19.51302 19.52093 19.54300 19.59534 19.62011 19.63055 50.02368 50.03273 50.04632 50.05313 50.06843 50.07368 50.07655 50.10192 50.19507 66.99800 67.07328 67.07790 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 1.360915 -0.542552 -0.533615 -0.495148 -1.034772 0.337489 0.414032 0.391372 0.313020 -0.783366 0.400039 -0.832161 0.410404 0.369053 0.409646 -0.790227 0.374000 -0.843663 0.424264 -0.772878 0.441163 -0.907405 0.627829 0.294495 -0.741163 0.389530 0.314588 -0.773370 0.466106 0.312375 -1.00000 4.0484 5.0209 -0.2055 6.4530 -122.7148 -108.3910 -112.8593 8.0069 17.9004 1.9188 -8.0598 6.2640 1.7958 8.0069 17.9004 1.9188 99.3794 16.2819 -13.2689 -16.6159 30.0486 -8.6876 -2.4118 3.4866 -3.6056 48.3347 -2605.2376 -1639.7348 -1234.4831 260.3951 316.7484 30.3572 67.7070 73.0640 35.6808 -622.4267 -606.0494 -416.4466 -9.4241 50.6118 36.1304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF137 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6409744 RMSD=5.794e-09 Dipole=2.4360746,0.5739493,0.4263065 Quadrupole=8.18353,-0.9686534,-7.2148765,-9.3273765,5.65696,8.0805261 PG=C01 [X(B1F3H17O9)] 0 -1.7198078263 0.2429614502 -0.0107322271 0 -2.1522205312 -0.0685347039 -1.3390754891 0 -1.7067420383 1.6694695663 0.102417924 0 -2.6772630977 -0.2750417456 0.899430009 0 -0.4346442326 -0.3293253772 0.2936990774 0 0.2566198724 0.0509751113 -0.2641176783 0 2.0115970304 0.9348384708 1.8384304573 0 -0.9442054659 -1.0284359248 3.4044710203 0 0.0173885485 2.3985104392 -0.4083096513 0 1.0658620922 -2.5608989597 -0.7316337966 0 1.858703149 -1.9890286578 -0.677440829 0 1.7083438766 0.7243938783 -2.5600082208 0 1.0093113216 0.0755713161 -2.7855412782 0 0.4053764794 -2.0703478403 -0.2129919625 0 2.3084241651 0.2260621829 -1.9689554066 0 -1.8120105023 -1.4659510576 3.3725561928 0 -2.1883528459 -1.1377803216 2.5410272902 0 2.6134905072 1.3270771906 1.176821775 0 2.0183885395 1.8322190697 0.5804804103 0 0.9258729146 2.6057395911 -0.6782944733 0 1.1257977154 1.963994992 -1.3973393425 0 0.5498246797 0.1750530097 2.7969994371 0 0.1400981698 0.0191802988 1.9135212777 0 0.1346780408 0.9826667339 3.125928205 0 -0.191751766 -1.323102715 -2.9725054377 0 0.2537963831 -1.8648560518 -2.289091917 0 -0.9412700783 -0.9272509604 -2.4983064856 0 3.1580520501 -0.6784052284 -0.6059614412 0 3.0398331438 0.0045103011 0.0987205822 0 4.10170913 -0.8778638749 -0.6347111456