Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization acidity/ CONF25 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8537,-1.2931,.1125;-.3297,-2.5867,.3022;-.5728,-.5037,1.2447;-.1331,-.7309,-1.0048;-2.2636,-1.2834,-.1188;-2.5081,-1.906,-.8046;1.2809,.0682,2.4463;-.4567,3.1158,.0516;2.9431,-.5125,-.9814;-1.3099,1.7849,-2.489;-.7833,2.4183,-1.9551;2.0948,1.055,-.2561;2.2225,.8393,.6949;-.9159,.9317,-2.2872;1.2525,.636,-.47;.1314,3.3192,-.7053;.9404,2.8206,-.5345;2.2317,.0969,2.31;2.449,-.8308,2.0738;3.0307,-1.45,-1.2322;2.1563,-1.664,-1.5696;-1.6389,2.4265,1.2325;-1.2627,1.5807,1.4921;-2.372,2.1615,.6342;-3.3705,1.37,-.6193;-3.1486,.4501,-.4068;-2.7887,1.5766,-1.3758;2.551,-2.4606,1.3444;2.8559,-2.2152,.45;1.6238,-2.6865,1.2119; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229303/Gau-11256.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229303/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF25 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 4 5 5 7 8 8 9 9 10 10 10 11 12 12 12 13 16 18 19 20 20 22 22 24 25 25 28 28 2 3 4 5 30 15 6 26 18 16 22 12 20 11 14 27 16 13 15 17 18 17 19 28 21 29 23 24 25 26 27 29 30 1.4086 1.4085 1.4435 1.4288 2.1573 2.0185 0.9579 1.9676 0.961 0.9799 1.8075 1.9242 0.9745 0.9816 0.9612 1.8627 1.7917 0.9835 0.9648 2.1279 1.7776 0.9655 0.9816 1.7885 0.9613 1.8563 0.9614 0.9827 1.7874 0.9698 0.9764 0.9763 0.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 1 6 12 11 11 14 9 9 9 13 13 15 4 8 8 11 12 7 7 13 9 9 21 8 8 23 22 24 24 26 10 19 19 29 20 2 1 1 1 1 1 1 2 4 5 5 5 9 10 10 10 12 12 12 12 12 12 15 16 16 16 17 18 18 18 20 20 20 22 22 22 24 25 25 25 27 28 28 28 29 30 3 4 5 4 5 5 30 15 6 26 26 20 14 27 27 13 15 17 15 17 17 12 11 17 17 16 13 19 19 21 29 29 23 24 24 25 26 27 27 25 29 30 30 28 28 109.4073 106.0321 113.2694 107.7189 108.8553 111.3898 115.8555 113.6616 111.307 118.2614 110.6741 156.9823 103.8111 99.9678 95.7799 97.3872 86.9938 149.9769 103.4411 112.2663 81.8197 162.2029 97.3579 105.0164 106.953 154.9835 97.8313 102.9965 100.2012 102.8675 98.9124 98.0901 104.8366 101.1293 102.6551 164.3996 97.9616 96.7062 103.5438 163.685 99.3485 102.411 103.498 164.4111 156.7244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 16 10 12 18 5 16 10 12 18 5 8 11 13 19 26 8 11 13 19 26 22 16 18 28 25 22 16 18 28 25 4 1 1 1 12 4 1 1 1 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.8456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.278 167.2603 167.152 166.6844 185.6262 183.1764 174.5163 175.4737 175.8151 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 14 14 27 27 9 9 15 15 17 17 11 11 17 17 20 20 20 12 12 11 14 9 13 17 9 13 15 8 11 7 7 13 13 9 21 8 23 22 22 24 26 19 30 19 29 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 9 9 9 9 9 10 10 12 12 12 12 12 12 16 16 18 18 18 18 20 20 22 22 24 24 25 25 28 28 28 28 2 2 2 4 4 4 5 5 5 5 5 5 30 15 25 25 25 25 16 16 16 16 18 18 18 18 18 18 22 22 22 22 12 12 12 20 20 27 27 15 15 15 17 17 17 17 17 28 28 28 28 29 29 24 24 25 25 27 27 29 29 30 30 30 30 30 15 15 15 6 26 6 26 6 26 28 12 24 27 24 27 8 17 8 17 7 19 7 19 7 19 23 24 23 24 13 15 17 21 29 25 25 4 4 4 16 16 16 12 12 29 30 29 30 28 28 25 25 26 27 10 10 20 20 2 2 -41.2046 74.7062 -162.8385 -104.4782 12.5709 131.8798 -50.0901 -179.8752 -172.0329 58.182 69.3366 -60.4485 -47.6626 100.5609 -40.6827 56.4804 -168.0926 -70.9294 -83.5771 23.207 13.0495 119.8335 -117.6117 -13.8185 -30.3719 73.4213 53.2899 157.0832 86.817 -18.1663 -20.6818 -125.6651 76.2511 -26.9227 -94.8584 39.9225 -60.5604 -61.6834 43.4703 11.6104 -85.2717 163.6753 73.159 -97.3081 3.9308 63.4784 -39.2536 115.9067 10.9753 17.4215 -87.5099 49.8204 -54.6556 65.3934 -42.7647 46.9677 -57.7788 48.1979 -51.6933 -53.6508 51.6282 72.0032 -30.9335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1065.4899384291 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= 2.11D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 29 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00118 0.00209 0.00411 0.00501 0.00615 0.00661 0.00825 0.00875 0.01076 0.01213 0.01259 0.01579 0.01641 0.02128 0.02426 0.02577 0.02686 0.02951 0.03200 0.03684 0.03775 0.03901 0.04188 0.04421 0.04616 0.05175 0.05360 0.05493 0.05584 0.05643 0.05761 0.05879 0.05937 0.06359 0.06386 0.06710 0.06942 0.07200 0.07276 0.07707 0.07854 0.08252 0.08541 0.09024 0.09460 0.09932 0.10075 0.10340 0.10509 0.11665 0.11723 0.12268 0.13361 0.14049 0.14415 0.15290 0.16162 0.17190 0.17745 0.19490 0.20764 0.23795 0.37113 0.39970 0.43490 0.43676 0.48317 0.48872 0.49021 0.49418 0.50281 0.51017 0.51256 0.51553 0.52081 0.53093 0.54503 0.55197 0.55251 0.55371 0.55890 0.57624 0.60341 -1.00466293e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.68073 2.68802 2.76827 2.69329 3.68096 3.65167 1.81357 3.60972 1.82745 1.85334 3.50097 3.73006 1.84361 1.85684 1.82732 3.56295 3.46957 1.85664 1.83301 3.77873 3.48359 1.83597 1.85426 3.49365 1.82710 3.58529 1.82765 1.85639 3.47832 1.84046 1.84944 1.84735 1.83179 1.91445 1.85194 1.97292 1.85169 1.91747 1.95055 2.14886 1.92659 1.93924 2.08837 2.04517 2.62532 1.80889 1.77941 1.68390 1.76081 1.45918 2.44179 1.79070 2.07956 1.49351 2.82340 1.70149 1.82266 1.85535 2.67171 1.66157 1.79887 1.76367 1.78161 1.74502 1.69779 1.82679 1.78646 1.79207 2.83924 1.70313 1.69181 1.79638 2.80352 1.77579 1.72987 1.79955 2.81809 2.77495 2.91081 2.91064 2.79327 2.86355 2.86897 3.24028 3.21814 3.04216 3.05100 3.09914 -0.93734 1.05570 -3.08375 -1.80814 0.22754 2.31723 -0.66443 -3.13511 -2.80915 1.00335 1.42349 -1.04720 -0.31720 2.05890 -0.71747 0.97766 -3.09351 -1.39837 -1.41727 0.43161 0.28292 2.13180 -1.95231 -0.15081 -0.49383 1.30767 0.98246 2.78396 1.45483 -0.38014 -0.40424 -2.23921 1.39696 -0.37720 -1.69144 0.58984 -1.15094 -1.19337 0.64736 0.07447 -1.66685 2.54112 1.30574 -1.77604 0.00359 1.14051 -0.64747 1.87591 0.05867 0.20678 -1.61046 1.07832 -0.73142 1.14839 -0.74284 0.83139 -0.98538 0.89502 -0.84081 -0.99772 0.78929 0.97891 -0.84356 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00014 -0.00003 -0.00006 0.00005 -0.00019 0.00003 0.00018 0.00000 0.00002 -0.00017 0.00022 0.00000 0.00001 0.00000 0.00018 -0.00006 0.00000 0.00003 0.00039 -0.00007 -0.00002 -0.00002 0.00017 0.00000 -0.00021 0.00002 0.00003 -0.00024 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00005 -0.00007 0.00002 0.00011 -0.00002 -0.00014 -0.00026 -0.00002 0.00018 0.00032 -0.00003 0.00001 0.00000 -0.00007 -0.00005 -0.00013 0.00002 0.00020 -0.00004 -0.00015 -0.00023 -0.00004 0.00010 -0.00004 -0.00003 0.00002 0.00008 -0.00005 -0.00017 0.00023 -0.00031 0.00003 0.00007 -0.00025 -0.00017 -0.00005 -0.00000 -0.00008 0.00023 0.00006 -0.00010 -0.00001 0.00006 0.00012 0.00013 -0.00013 -0.00030 0.00017 -0.00014 0.00007 0.00018 -0.00017 -0.00019 0.00004 -0.00004 0.00005 0.00002 -0.00001 0.00004 -0.00019 -0.00011 -0.00018 -0.00010 -0.00018 -0.00010 -0.00001 0.00090 0.00007 0.00001 0.00036 0.00030 0.00006 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3.68108 3.65162 1.81359 3.61007 1.82744 1.85336 3.50085 3.72997 1.84361 1.85683 1.82731 3.56303 3.46957 1.85661 1.83302 3.77914 3.48369 1.83593 1.85425 3.49359 1.82709 3.58521 1.82766 1.85639 3.47831 1.84042 1.84943 1.84736 1.83178 1.91446 1.85194 1.97286 1.85162 1.91750 1.95064 2.14884 1.92638 1.93905 2.08835 2.04539 2.62568 1.80889 1.77947 1.68392 1.76068 1.45910 2.44168 1.79074 2.07980 1.49353 2.82321 1.70139 1.82259 1.85544 2.67165 1.66156 1.79890 1.76368 1.78157 1.74489 1.69806 1.82644 1.78646 1.79216 2.83895 1.70301 1.69178 1.79642 2.80341 1.77593 1.72998 1.79956 2.81804 2.77491 2.91092 2.91081 2.79314 2.86329 2.86914 3.24022 3.21833 3.04237 3.05096 3.09903 -0.93737 1.05559 -3.08378 -1.80818 0.22749 2.31721 -0.66457 -3.13535 -2.80929 1.00312 1.42338 -1.04740 -0.31724 2.05996 -0.71740 0.97771 -3.09335 -1.39824 -1.41724 0.43157 0.28298 2.13179 -1.95214 -0.15062 -0.49374 1.30778 0.98252 2.78404 1.45452 -0.38047 -0.40463 -2.23962 1.39700 -0.37720 -1.69142 0.59021 -1.15082 -1.19357 0.64718 0.07357 -1.66759 2.54012 1.30548 -1.77631 0.00340 1.14042 -0.64745 1.87587 0.05860 0.20678 -1.61050 1.07804 -0.73169 1.14891 -0.74197 0.83084 -0.98595 0.89545 -0.84026 -0.99783 0.78933 0.97921 -0.84344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001018 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.964574e-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 R33 1 1 1 1 2 4 5 5 7 8 8 9 9 10 10 10 11 12 12 12 13 16 18 19 20 20 22 22 24 25 25 28 28 2 3 4 5 30 15 6 26 18 16 22 12 20 11 14 27 16 13 15 17 18 17 19 28 21 29 23 24 25 26 27 29 30 1.4186 1.4224 1.4649 1.4252 1.9479 1.9324 0.9597 1.9102 0.967 0.9807 1.8526 1.9739 0.9756 0.9826 0.967 1.8854 1.836 0.9825 0.97 1.9996 1.8434 0.9716 0.9812 1.8488 0.9669 1.8973 0.9671 0.9824 1.8406 0.9739 0.9787 0.9776 0.9693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 1 6 12 11 11 14 9 9 9 13 13 15 4 8 8 11 12 7 7 13 9 9 21 8 8 23 22 24 24 26 10 19 19 29 20 2 1 1 1 1 1 1 2 4 5 5 5 9 10 10 10 12 12 12 12 12 12 15 16 16 16 17 18 18 18 20 20 20 22 22 22 24 25 25 25 27 28 28 28 29 30 3 4 5 4 5 5 30 15 6 26 26 20 14 27 27 13 15 17 15 17 17 12 11 17 17 16 13 19 19 21 29 29 23 24 24 25 26 27 27 25 29 30 30 28 28 109.6897 106.1083 113.0397 106.0941 109.8632 111.7584 123.1204 110.3853 111.1106 119.6549 117.1797 150.42 103.6417 101.9528 96.4804 100.8869 83.6049 139.9045 102.5994 119.15 85.572 161.7686 97.4883 104.4307 106.3039 153.0779 95.2012 103.0676 101.0507 102.0789 99.9821 97.2761 104.6676 102.3565 102.678 162.6766 97.5823 96.9335 102.9251 160.6296 101.745 99.1144 103.1069 161.4646 158.9927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 16 10 12 18 5 16 10 12 18 8 11 13 19 26 8 11 13 19 22 16 18 28 25 22 16 18 28 4 1 1 1 12 4 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.7771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.7671 160.0428 164.0694 164.3798 185.6544 184.386 174.3032 174.8095 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 14 14 27 27 9 9 15 15 17 17 11 11 17 17 20 20 20 12 12 11 14 9 13 17 9 13 15 8 11 7 7 13 13 9 21 8 23 22 22 24 26 19 30 19 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 9 9 9 9 9 10 10 12 12 12 12 12 12 16 16 18 18 18 18 20 20 22 22 24 24 25 25 28 28 28 2 2 2 4 4 4 5 5 5 5 5 5 30 15 25 25 25 25 16 16 16 16 18 18 18 18 18 18 22 22 22 22 12 12 12 20 20 27 27 15 15 15 17 17 17 17 17 28 28 28 28 29 29 24 24 25 25 27 27 29 29 30 30 30 30 15 15 15 6 26 6 26 6 26 28 12 24 27 24 27 8 17 8 17 7 19 7 19 7 19 23 24 23 24 13 15 17 21 29 25 25 4 4 4 16 16 16 12 12 29 30 29 30 28 28 25 25 26 27 10 10 20 20 2 -53.7056 60.487 -176.6857 -103.5989 13.0372 132.7677 -38.069 -179.6288 -160.9527 57.4875 81.5598 -59.9999 -18.1742 117.9663 -41.1082 56.0158 -177.2448 -80.1208 -81.2038 24.7296 16.2098 122.1433 -111.8593 -8.6409 -28.2943 74.924 56.291 159.5093 83.3557 -21.7803 -23.1612 -128.2971 80.04 -21.6118 -96.9125 33.7956 -65.9441 -68.3753 37.0911 4.2666 -95.5033 145.5954 74.8133 -101.7597 0.2058 65.3462 -37.0972 107.4817 3.3614 11.8477 -92.2727 61.783 -41.9072 65.7979 -42.5614 47.6354 -56.4578 51.2807 -48.175 -57.1652 45.2228 56.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0326361122 0 0 0 0 0 0 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:-.8537,-1.2931,.1125;-.3297,-2.5867,.3022;-.5728,-.5037,1.2447;-.1331,-.7309,-1.0048;-2.2636,-1.2834,-.1188;-2.5081,-1.906,-.8046;1.2809,.0682,2.4463;-.4567,3.1158,.0516;2.9431,-.5125,-.9814;-1.3099,1.7849,-2.489;-.7832,2.4183,-1.9551;2.0948,1.055,-.2561;2.2225,.8393,.6949;-.9159,.9317,-2.2872;1.2525,.636,-.47;.1314,3.3192,-.7053;.9404,2.8206,-.5345;2.2317,.0969,2.31;2.449,-.8308,2.0738;3.0306,-1.45,-1.2322;2.1563,-1.664,-1.5696;-1.6389,2.4265,1.2325;-1.2627,1.5807,1.4921;-2.372,2.1615,.6342;-3.3705,1.37,-.6193;-3.1486,.4501,-.4068;-2.7887,1.5766,-1.3758;2.551,-2.4605,1.3444;2.8559,-2.2152,.45;1.6238,-2.6865,1.2119; 0.000000 1.408593 0.000000 1.408522 2.299256 0.000000 1.443470 2.278336 2.303283 0.000000 1.428756 2.369726 2.307819 2.372612 0.000000 1.988349 2.536406 3.148212 2.657336 0.957903 0.000000 3.443303 3.773610 2.281890 3.814207 4.579319 5.368591 0.000000 4.427122 5.709463 3.812797 4.002287 4.758892 5.491760 4.247599 0.000000 4.027576 4.081826 4.161318 3.083973 5.333630 5.629205 3.853488 5.078429 0.000000 4.055790 5.278475 4.440832 3.149144 3.992708 4.230300 5.832374 2.992306 5.063443 0.000000 4.249043 5.509241 4.338333 3.353170 4.389352 4.795673 5.399711 2.149469 4.839763 0.981619 0.000000 3.787220 4.410473 3.434810 2.951865 4.948011 5.500429 2.989934 3.294303 1.924155 4.136492 3.609538 0.000000 3.788050 4.290206 3.149525 3.302020 5.029244 5.671275 2.132823 3.574215 2.270743 4.848632 4.307065 0.983500 0.000000 3.272926 4.407725 3.827837 2.240955 3.380093 3.575724 5.289441 3.232848 4.322342 0.961161 1.529010 3.633879 4.330280 0.000000 2.914872 3.672256 2.751439 2.018469 4.021219 4.551400 2.971224 3.056677 2.106773 3.458641 3.086546 0.964800 1.529457 2.844605 0.000000 4.786637 6.008941 4.348839 4.069764 5.221492 5.854829 4.671523 0.979944 4.760569 2.759142 1.791707 3.030398 3.533150 3.049464 2.917488 0.000000 4.534311 5.617207 4.062774 3.739961 5.223201 5.857135 4.071517 1.543610 3.914085 3.155438 2.269626 2.127855 2.661010 3.175864 2.207800 0.965489 0.000000 4.034993 4.218368 3.059552 4.155202 5.292685 6.014807 0.960987 4.630549 3.422120 6.198615 5.715831 2.742605 1.777615 5.633759 2.996332 4.887375 4.144559 0.000000 3.868902 3.734108 3.150488 4.019294 5.217377 5.832116 1.520331 5.301688 3.111177 6.464495 6.102148 3.018259 2.177525 5.783364 3.170748 5.506027 4.734078 0.981637 0.000000 4.113502 3.865025 4.473806 3.252361 5.412588 5.573865 4.347189 5.887020 0.974455 5.557388 5.480209 2.846643 3.099590 4.728759 2.845013 5.606088 4.805672 3.946973 3.413368 0.000000 3.467981 3.245801 4.088287 2.535852 4.667392 4.732833 4.460324 5.683527 1.513603 4.975338 5.045235 3.020191 3.376167 4.085426 2.704737 5.447792 4.760404 4.261237 3.748902 0.961349 0.000000 3.963095 5.264222 3.118120 4.152395 3.997507 4.865768 3.944633 1.807465 5.876484 3.790671 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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= 2.06D-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 -7.17350298e-01 1.02511111e+00 -4.88047850e-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 -0.004438626 -0.000925622 -0.000688115 0.004728387 -0.007336543 0.002164671 0.002933374 0.007566815 0.006421319 0.005939983 0.006353005 -0.006217301 -0.004895144 0.003089151 -0.000144299 -0.000020546 -0.001847634 -0.001043593 -0.005031960 -0.000452624 0.000561785 -0.000552314 0.000049073 0.002563884 -0.000197127 0.003874823 0.000031803 -0.003550676 0.001668268 -0.001488062 0.001954339 0.001397221 0.000124458 0.001772971 0.002625802 -0.001733761 0.000431352 0.000620250 0.001335981 0.002617379 -0.005108249 0.001114692 -0.004781593 -0.003375020 -0.000863303 -0.001377323 0.002000747 -0.002689773 0.004304995 -0.001986828 0.000997413 0.002846165 0.002232535 0.000268169 0.000467501 -0.002132841 0.000673116 0.002841283 -0.002242586 0.001105860 -0.004158696 -0.000525975 -0.001907964 0.000576999 0.003935608 0.000091415 0.001881585 -0.005361152 0.001732984 -0.002282240 -0.000479751 -0.000421893 -0.002050702 0.002730831 0.001433847 0.001119959 -0.005122480 0.000736421 0.000538880 0.000274909 -0.002808222 0.002719942 0.000379986 0.002431400 0.001250555 -0.000362939 -0.002504710 -0.005588700 -0.001538780 -0.001278223 0.007566815 0.002926888 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49881406274 -1012.49881456030 -0.000000497562 -1012.49881456099 -0.000000000693 -1012.49881456680 -0.000000005810 -1012.49881456701 -0.000000000203 -1012.49881456707 -0.000000000066 -1012.49881457 6 1.009393166428e+03 -4.576963583105e+03 1.474856694917e+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) PT22010S Tue Aug 1 18:38:26 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 0.973792 -0.458274 -0.475361 -0.494214 -0.729465 0.260905 0.273098 0.398250 0.355229 -0.667742 0.397722 -0.788994 0.438737 0.269185 0.320169 -0.756731 0.354544 -0.669167 0.387393 -0.633643 0.270282 -0.664801 0.271348 0.372251 -0.731190 0.364873 0.369974 -0.685471 0.380622 0.296678 -1.00000 -24.55089 -24.54994 -24.54548 -19.02655 -19.02235 -19.01898 -19.01572 -19.01543 -19.00339 -19.00308 -18.99916 -18.99733 -6.75854 -1.10141 -1.05978 -1.05625 -0.92450 -0.91245 -0.91074 -0.90828 -0.90237 -0.89564 -0.89220 -0.88646 -0.87650 -0.48179 -0.43931 -0.43198 -0.43020 -0.42587 -0.42249 -0.41492 -0.41191 -0.40746 -0.40432 -0.39928 -0.39349 -0.33969 -0.33198 -0.32635 -0.31294 -0.30301 -0.30151 -0.29782 -0.29541 -0.29327 -0.28403 -0.28186 -0.27990 -0.27052 -0.26738 -0.25304 -0.22510 -0.21789 -0.21671 -0.21469 -0.20658 -0.20544 -0.19989 -0.19605 -0.18892 0.08338 0.10651 0.12188 0.12328 0.17119 0.17404 0.17751 0.18545 0.18756 0.21729 0.21899 0.22201 0.22809 0.23043 0.23669 0.24051 0.24406 0.25843 0.25968 0.26847 0.27154 0.27624 0.28199 0.28418 0.28922 0.29500 0.29965 0.30804 0.30977 0.31682 0.31782 0.32443 0.32861 0.33479 0.33815 0.34057 0.34445 0.34545 0.35080 0.35828 0.36181 0.36291 0.36639 0.36925 0.37581 0.38136 0.38272 0.38667 0.38765 0.40253 0.40741 0.41091 0.42300 0.42898 0.43360 0.43855 0.46256 0.47366 0.49890 0.49972 0.52354 0.53062 0.53566 0.56780 0.57273 0.58023 0.58404 0.60185 0.60550 0.61209 0.61625 0.62765 0.63482 0.63606 0.63869 0.64695 0.65592 0.66780 0.66957 0.67964 0.68454 0.69648 0.70510 0.71191 0.72035 0.72959 0.74479 0.75438 0.76114 0.77541 0.78572 0.81465 0.83462 0.88788 1.04687 1.05830 1.07050 1.07425 1.07705 1.08164 1.08934 1.09852 1.11250 1.11336 1.12048 1.12899 1.13320 1.13862 1.14395 1.14910 1.15549 1.16634 1.16981 1.17781 1.18269 1.18947 1.20593 1.22027 1.22150 1.23568 1.23638 1.26324 1.26964 1.33834 1.35025 1.35682 1.36455 1.38883 1.38920 1.40205 1.42535 1.42780 1.43137 1.43492 1.46377 1.46619 1.48427 1.48807 1.49316 1.49810 1.50245 1.51455 1.52085 1.52795 1.53084 1.54461 1.55101 1.56129 1.57455 1.58094 1.59646 1.59954 1.60345 1.61723 1.62393 1.63861 1.64705 1.66543 1.66871 1.67923 1.71692 1.72351 1.74217 1.74780 1.75299 1.77538 1.80914 1.81268 1.82034 1.85493 1.86778 1.87915 1.88643 1.89258 1.89480 1.91567 1.93646 1.94028 2.14052 2.14868 2.17871 2.22085 2.23509 2.24315 2.26535 2.27315 2.30698 2.31844 2.33063 2.35448 2.36108 2.36917 2.38831 2.41190 2.43866 2.45150 2.45191 2.46983 2.49280 2.50483 2.53877 2.69168 2.70397 2.72135 2.73055 2.76325 2.77306 2.78085 2.79071 2.80097 2.82729 2.84916 2.85974 2.87501 2.88727 2.89111 2.91343 2.94840 3.17629 3.18914 3.20536 3.21965 3.22230 3.23266 3.23778 3.24246 3.24615 3.25132 3.25826 3.26323 3.26783 3.27636 3.27789 3.29312 3.30232 3.32933 3.33866 3.44064 3.45148 3.45900 3.46459 3.46627 3.47966 3.48672 3.49400 3.62262 3.77131 3.79155 3.80937 3.81519 3.82090 3.84725 3.87576 3.88504 3.89005 3.91076 3.91695 3.92278 3.95374 3.96367 3.96886 3.97611 3.99682 4.01343 4.02091 4.02562 4.03295 4.04165 4.04311 4.05459 4.06537 4.07921 4.19336 4.30291 4.31668 4.45104 4.74375 4.76959 5.12075 5.12985 5.13916 5.14593 5.15493 5.16551 5.17209 5.20489 5.24088 5.40474 5.45900 5.46401 5.50396 5.50831 5.52973 5.55538 5.57564 5.60585 5.67777 5.72882 5.75805 5.76726 5.77956 5.78414 5.78911 5.80248 5.85160 6.42623 6.48756 6.50894 6.58448 6.62454 6.63514 6.68329 6.71557 6.75030 14.64746 50.00295 50.01394 50.02256 50.02506 50.03223 50.04164 50.04535 50.04908 50.08018 66.94687 66.95306 66.97047 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 0.987848 -0.469856 -0.473450 -0.497117 -0.719782 0.269865 0.285584 0.383514 0.332360 -0.664891 0.384122 -0.760785 0.412105 0.276498 0.315660 -0.741907 0.352922 -0.674205 0.378728 -0.612816 0.276463 -0.660324 0.280221 0.359211 -0.714433 0.357288 0.357450 -0.674846 0.364990 0.289580 -1.00000 -7.76493310e-01 1.22706343e+00 -4.57883172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9736 3.1189 -1.1638 3.8700 -139.1497 -100.0435 -102.0245 1.6999 0.4308 -3.7499 -25.4105 13.6958 11.7147 1.6999 0.4308 -3.7499 -9.3997 48.0455 -0.4054 -21.8149 2.8000 -0.0794 -4.7539 29.6602 -12.8657 -2.6940 -3195.9213 -1278.8993 -939.7049 -48.2341 5.1846 67.9620 -40.0117 2.1219 -3.7537 -728.5419 -711.6557 -349.1349 -4.9586 -5.8294 -25.3243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4988146 5.447E-9 1.58E-5 -4.9114342,-1.3943405,6.3057747,13.8372905,-3.3662989,6.4792304 C01 [X(B1F3H17O9)] -0.1864112 -1.506365 -0.1199952 -0.000012006 -0.000005282 -0.000016992 -0.000009237 0.000014577 -0.000008442 0.000000437 0.000010690 0.000002207 -0.000001908 -0.000017454 0.000011422 0.000023069 -0.000011386 -0.000006458 0.000007262 -0.000006067 0.000005547 0.000013379 0.000002911 0.000001510 0.000014474 -0.000003800 -0.000001370 -0.000026722 -0.000000920 0.000003881 0.000008855 -0.000000761 0.000019181 -0.000005202 -0.000014209 -0.000014653 -0.000003615 -0.000001193 0.000016659 0.000009920 -0.000002915 -0.000035677 -0.000007624 0.000010948 -0.000012271 -0.000000857 0.000002617 0.000020878 0.000008463 -0.000009394 0.000002132 -0.000015823 0.000015023 -0.000007304 -0.000017248 -0.000008822 0.000011151 0.000010874 -0.000007522 -0.000009538 -0.000002258 -0.000002961 0.000008859 0.000012186 0.000005409 -0.000005317 -0.000022581 -0.000031488 0.000005091 0.000013742 0.000010097 -0.000007666 0.000003987 0.000038260 0.000005375 0.000017322 -0.000053561 -0.000008054 -0.000008765 0.000046120 -0.000003147 -0.000006603 0.000015921 0.000001753 -0.000036834 0.000030981 -0.000021009 0.000020088 -0.000002003 0.000014832 0.000013226 -0.000023816 0.000027418 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:-.8096,-1.1775,.2301;-.2615,-2.4532,.521;-.5611,-.2906,1.3141;-.0446,-.6558,-.9051;-2.2065,-1.2211,-.0494;-2.4335,-2.0047,-.5548;1.1776,-.1107,2.4043;-.4099,3.139,-.0026;2.8579,-.3751,-1.077;-1.1592,1.5826,-2.484;-.6538,2.273,-2.0008;2.0446,1.1493,-.1225;2.224,.9008,.811;-.7751,.7542,-2.1658;1.2145,.6836,-.3096;.2065,3.3028,-.7476;1.0136,2.8194,-.5049;2.1427,-.0507,2.3878;2.4153,-.9428,2.0834;2.8161,-1.2959,-1.3966;1.8756,-1.3982,-1.5963;-1.6573,2.4366,1.1734;-1.2837,1.5881,1.4487;-2.385,2.1665,.5713;-3.36,1.3053,-.7308;-3.1356,.3923,-.4767;-2.7478,1.4825,-1.4735;2.5422,-2.5318,1.147;2.8116,-2.2194,.2607;1.598,-2.7205,1.0359; Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization acidity/ CONF25 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8096,-1.1775,.2301;-.2615,-2.4532,.521;-.5611,-.2906,1.3141;-.0446,-.6558,-.9051;-2.2065,-1.2211,-.0494;-2.4335,-2.0047,-.5548;1.1776,-.1107,2.4043;-.4099,3.139,-.0026;2.8579,-.3751,-1.077;-1.1592,1.5826,-2.484;-.6538,2.273,-2.0008;2.0446,1.1493,-.1225;2.224,.9008,.811;-.7751,.7542,-2.1658;1.2145,.6836,-.3096;.2065,3.3028,-.7476;1.0136,2.8194,-.5049;2.1427,-.0507,2.3878;2.4153,-.9428,2.0834;2.8161,-1.2959,-1.3966;1.8756,-1.3982,-1.5963;-1.6573,2.4366,1.1734;-1.2837,1.5881,1.4487;-2.385,2.1665,.5713;-3.36,1.3053,-.7308;-3.1356,.3923,-.4767;-2.7478,1.4825,-1.4735;2.5423,-2.5318,1.147;2.8116,-2.2194,.2607;1.598,-2.7205,1.0359; Optimization acidity/ CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas/CONF25/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 R33 1 1 1 1 2 4 5 5 7 8 8 9 9 10 10 10 11 12 12 12 13 16 18 19 20 20 22 22 24 25 25 28 28 2 3 4 5 30 15 6 26 18 16 22 12 20 11 14 27 16 13 15 17 18 17 19 28 21 29 23 24 25 26 27 29 30 1.4186 1.4224 1.4649 1.4252 1.9479 1.9324 0.9597 1.9102 0.967 0.9807 1.8526 1.9739 0.9756 0.9826 0.967 1.8854 1.836 0.9825 0.97 1.9996 1.8434 0.9716 0.9812 1.8488 0.9669 1.8973 0.9671 0.9824 1.8406 0.9739 0.9787 0.9776 0.9693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 1 6 12 11 11 14 9 9 9 13 13 15 4 8 8 11 12 7 7 13 9 9 21 8 8 23 22 24 24 26 10 19 19 29 20 2 1 1 1 1 1 1 2 4 5 5 5 9 10 10 10 12 12 12 12 12 12 15 16 16 16 17 18 18 18 20 20 20 22 22 22 24 25 25 25 27 28 28 28 29 30 3 4 5 4 5 5 30 15 6 26 26 20 14 27 27 13 15 17 15 17 17 12 11 17 17 16 13 19 19 21 29 29 23 24 24 25 26 27 27 25 29 30 30 28 28 109.6897 106.1083 113.0397 106.0941 109.8632 111.7584 123.1204 110.3853 111.1106 119.6549 117.1797 150.42 103.6417 101.9528 96.4804 100.8869 83.6049 139.9045 102.5994 119.15 85.572 161.7686 97.4883 104.4307 106.3039 153.0779 95.2012 103.0676 101.0507 102.0789 99.9821 97.2761 104.6676 102.3565 102.678 162.6766 97.5823 96.9335 102.9251 160.6296 101.745 99.1144 103.1069 161.4646 158.9927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 16 10 12 18 5 16 10 12 18 5 8 11 13 19 26 8 11 13 19 26 22 16 18 28 25 22 16 18 28 25 4 1 1 1 12 4 1 1 1 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.7771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.7671 160.0428 164.0694 164.3798 185.6544 184.386 174.3032 174.8095 177.5679 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 14 14 27 27 9 9 15 15 17 17 11 11 17 17 20 20 20 12 12 11 14 9 13 17 9 13 15 8 11 7 7 13 13 9 21 8 23 22 22 24 26 19 30 19 29 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 9 9 9 9 9 10 10 12 12 12 12 12 12 16 16 18 18 18 18 20 20 22 22 24 24 25 25 28 28 28 28 2 2 2 4 4 4 5 5 5 5 5 5 30 15 25 25 25 25 16 16 16 16 18 18 18 18 18 18 22 22 22 22 12 12 12 20 20 27 27 15 15 15 17 17 17 17 17 28 28 28 28 29 29 24 24 25 25 27 27 29 29 30 30 30 30 30 15 15 15 6 26 6 26 6 26 28 12 24 27 24 27 8 17 8 17 7 19 7 19 7 19 23 24 23 24 13 15 17 21 29 25 25 4 4 4 16 16 16 12 12 29 30 29 30 28 28 25 25 26 27 10 10 20 20 2 2 -53.7056 60.487 -176.6857 -103.5989 13.0372 132.7677 -38.069 -179.6288 -160.9527 57.4875 81.5598 -59.9999 -18.1742 117.9663 -41.1082 56.0158 -177.2448 -80.1208 -81.2038 24.7296 16.2098 122.1433 -111.8593 -8.6409 -28.2943 74.924 56.291 159.5093 83.3557 -21.7803 -23.1612 -128.2971 80.04 -21.6118 -96.9125 33.7956 -65.9441 -68.3753 37.0911 4.2666 -95.5033 145.5954 74.8133 -101.7597 0.2058 65.3462 -37.0972 107.4817 3.3614 11.8477 -92.2727 61.783 -41.9072 65.7979 -42.5614 47.6354 -56.4578 51.2807 -48.175 -57.1652 45.2228 56.0876 -48.3323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00047 0.00065 0.00069 0.00081 0.00088 0.00097 0.00128 0.00240 0.00294 0.00319 0.00342 0.00420 0.00458 0.00520 0.00609 0.00632 0.00634 0.00791 0.00866 0.00888 0.00904 0.00949 0.01071 0.01161 0.01247 0.01266 0.01310 0.01404 0.01427 0.01490 0.01556 0.01637 0.01773 0.01863 0.01971 0.02093 0.02203 0.02302 0.02432 0.02478 0.02532 0.02564 0.02842 0.03195 0.03263 0.03668 0.04289 0.04663 0.04909 0.05641 0.05786 0.06516 0.06767 0.07290 0.07922 0.08563 0.09846 0.10122 0.10726 0.11554 0.14110 0.17519 0.19392 0.24528 0.26967 0.37740 0.43517 0.44196 0.44580 0.44701 0.45252 0.46474 0.47069 0.47349 0.48092 0.48843 0.50395 0.51284 0.51620 0.51717 0.51964 0.52127 0.54652 Angle between quadratic step and forces= 74.01 degrees. 1 2 3 0.00101919 0.00000333 0.00000000 0.00000930 0.00000150 0.00000150 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 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.68073 2.68802 2.76827 2.69329 3.68096 3.65167 1.81357 3.60972 1.82745 1.85334 3.50097 3.73006 1.84361 1.85684 1.82732 3.56295 3.46957 1.85664 1.83301 3.77873 3.48359 1.83597 1.85426 3.49365 1.82710 3.58529 1.82765 1.85639 3.47832 1.84046 1.84944 1.84735 1.83179 1.91445 1.85194 1.97292 1.85169 1.91747 1.95055 2.14886 1.92659 1.93924 2.08837 2.04517 2.62532 1.80889 1.77941 1.68390 1.76081 1.45918 2.44179 1.79070 2.07956 1.49351 2.82340 1.70149 1.82266 1.85535 2.67171 1.66157 1.79887 1.76367 1.78161 1.74502 1.69779 1.82679 1.78646 1.79207 2.83924 1.70313 1.69181 1.79638 2.80352 1.77579 1.72987 1.79955 2.81809 2.77495 2.91081 2.91064 2.79327 2.86355 2.86897 3.24028 3.21814 3.04216 3.05100 3.09914 -0.93734 1.05570 -3.08375 -1.80814 0.22754 2.31723 -0.66443 -3.13511 -2.80915 1.00335 1.42349 -1.04720 -0.31720 2.05890 -0.71747 0.97766 -3.09351 -1.39837 -1.41727 0.43161 0.28292 2.13180 -1.95231 -0.15081 -0.49383 1.30767 0.98246 2.78396 1.45483 -0.38014 -0.40424 -2.23921 1.39696 -0.37720 -1.69144 0.58984 -1.15094 -1.19337 0.64736 0.07447 -1.66685 2.54112 1.30574 -1.77604 0.00359 1.14051 -0.64747 1.87591 0.05867 0.20678 -1.61046 1.07832 -0.73142 1.14839 -0.74284 0.83139 -0.98538 0.89502 -0.84081 -0.99772 0.78929 0.97891 -0.84356 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00021 -0.00026 -0.00007 0.00127 0.00179 -0.00001 0.00100 -0.00005 -0.00002 0.00056 -0.00277 0.00008 -0.00007 -0.00003 -0.00015 0.00022 -0.00008 -0.00001 0.00058 0.00081 -0.00007 0.00007 -0.00161 -0.00004 -0.00072 0.00001 -0.00010 0.00136 -0.00011 -0.00002 0.00003 -0.00006 -0.00001 0.00013 -0.00008 -0.00017 0.00005 0.00008 0.00035 -0.00243 -0.00007 -0.00014 0.00132 0.00226 0.00009 0.00007 0.00044 -0.00033 0.00075 -0.00103 0.00002 0.00142 0.00004 -0.00234 0.00030 -0.00009 0.00034 -0.00079 -0.00041 -0.00000 -0.00040 -0.00012 -0.00016 0.00083 -0.00088 -0.00024 0.00009 -0.00126 0.00014 -0.00001 0.00008 -0.00005 -0.00002 0.00097 0.00026 0.00040 -0.00165 -0.00014 0.00034 -0.00077 0.00032 0.00029 0.00007 0.00053 0.00053 0.00032 -0.00028 0.00097 0.00084 0.00097 -0.00050 -0.00053 -0.00054 0.00138 -0.00066 0.00142 -0.00063 0.00155 -0.00049 -0.00028 0.00741 -0.00037 -0.00035 -0.00191 -0.00189 -0.00037 -0.00032 0.00012 0.00018 -0.00001 -0.00012 0.00070 0.00059 0.00037 0.00026 -0.00134 -0.00116 -0.00173 -0.00154 -0.00052 -0.00070 -0.00214 0.00267 0.00187 -0.00106 -0.00084 -0.00693 -0.00674 -0.00821 0.00200 0.00023 0.00034 -0.00145 -0.00186 -0.00047 -0.00093 -0.00005 -0.00052 -0.00279 -0.00281 0.00212 0.00312 -0.00212 -0.00222 0.00180 0.00164 0.00061 0.00170 0.00094 0.00063 -0.00003 0.00021 -0.00026 -0.00007 0.00127 0.00179 -0.00001 0.00100 -0.00005 -0.00002 0.00056 -0.00277 0.00008 -0.00007 -0.00003 -0.00015 0.00022 -0.00008 -0.00001 0.00058 0.00081 -0.00007 0.00008 -0.00161 -0.00004 -0.00072 0.00001 -0.00010 0.00136 -0.00011 -0.00002 0.00002 -0.00006 -0.00001 0.00013 -0.00008 -0.00017 0.00005 0.00008 0.00035 -0.00244 -0.00007 -0.00014 0.00132 0.00226 0.00009 0.00007 0.00045 -0.00033 0.00074 -0.00103 0.00002 0.00142 0.00005 -0.00235 0.00030 -0.00009 0.00034 -0.00079 -0.00041 -0.00000 -0.00040 -0.00012 -0.00016 0.00083 -0.00089 -0.00024 0.00009 -0.00126 0.00014 -0.00001 0.00008 -0.00005 -0.00002 0.00097 0.00026 0.00040 -0.00164 -0.00014 0.00034 -0.00077 0.00032 0.00029 0.00007 0.00053 0.00053 0.00032 -0.00028 0.00097 0.00084 0.00098 -0.00050 -0.00053 -0.00053 0.00138 -0.00066 0.00142 -0.00062 0.00155 -0.00049 -0.00028 0.00741 -0.00037 -0.00035 -0.00191 -0.00189 -0.00037 -0.00032 0.00012 0.00018 -0.00001 -0.00012 0.00070 0.00059 0.00037 0.00026 -0.00134 -0.00116 -0.00173 -0.00154 -0.00052 -0.00069 -0.00214 0.00267 0.00187 -0.00106 -0.00084 -0.00693 -0.00674 -0.00821 0.00200 0.00023 0.00033 -0.00146 -0.00186 -0.00047 -0.00093 -0.00005 -0.00051 -0.00279 -0.00281 0.00212 0.00312 -0.00212 -0.00222 0.00180 0.00164 0.00061 0.00170 0.00094 0.00063 2.68070 2.68823 2.76801 2.69322 3.68224 3.65347 1.81356 3.61072 1.82741 1.85332 3.50153 3.72729 1.84368 1.85677 1.82729 3.56280 3.46980 1.85655 1.83300 3.77931 3.48440 1.83590 1.85434 3.49204 1.82706 3.58456 1.82766 1.85628 3.47968 1.84035 1.84942 1.84737 1.83173 1.91443 1.85207 1.97283 1.85152 1.91752 1.95063 2.14921 1.92415 1.93918 2.08823 2.04649 2.62758 1.80898 1.77948 1.68435 1.76047 1.45993 2.44076 1.79071 2.08098 1.49356 2.82105 1.70179 1.82257 1.85569 2.67093 1.66117 1.79886 1.76327 1.78149 1.74486 1.69862 1.82591 1.78622 1.79216 2.83798 1.70327 1.69179 1.79646 2.80347 1.77576 1.73084 1.79981 2.81849 2.77330 2.91067 2.91097 2.79250 2.86387 2.86926 3.24035 3.21868 3.04269 3.05132 3.09887 -0.93637 1.05653 -3.08277 -1.80864 0.22701 2.31670 -0.66305 -3.13578 -2.80774 1.00272 1.42504 -1.04769 -0.31748 2.06631 -0.71784 0.97731 -3.09542 -1.40026 -1.41765 0.43130 0.28304 2.13198 -1.95233 -0.15093 -0.49313 1.30826 0.98283 2.78423 1.45349 -0.38129 -0.40596 -2.24075 1.39644 -0.37789 -1.69358 0.59252 -1.14907 -1.19444 0.64652 0.06753 -1.67359 2.53291 1.30774 -1.77581 0.00392 1.13905 -0.64933 1.87544 0.05773 0.20674 -1.61098 1.07553 -0.73423 1.15051 -0.73972 0.82928 -0.98760 0.89681 -0.83917 -0.99711 0.79099 0.97985 -0.84293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.004036 0.001020 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.765762e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1080.2487843821 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) -0.0338771895 0.000000 1.418580 0.000000 1.422441 2.322808 0.000000 1.464907 2.304662 2.307505 0.000000 1.425227 2.371957 2.330722 2.392721 0.000000 1.984331 2.464967 3.152301 2.765726 0.959702 0.000000 3.132719 3.332410 2.060057 3.569672 4.324975 5.038213 0.000000 4.341189 5.618583 3.676750 3.917637 4.715949 5.554992 4.344350 0.000000 3.975251 4.074652 4.172933 2.921123 5.236315 5.561254 3.874550 4.917416 0.000000 3.886729 5.111102 4.276896 2.957267 3.858056 4.267890 5.676496 3.023412 4.684951 0.000000 4.111809 5.371222 4.191516 3.185787 4.292676 4.853582 5.332946 2.191386 4.494170 0.982598 0.000000 3.699279 4.325523 3.305523 2.869769 4.867804 5.494403 2.953585 3.161907 1.973862 4.003563 3.474491 0.000000 3.722838 4.184645 3.070706 3.242607 4.987166 5.656877 2.157927 3.550871 2.365158 4.771531 4.250968 0.982491 0.000000 3.077822 4.215443 3.639635 2.027550 3.229487 3.599654 5.044450 3.240392 3.957166 0.966975 1.532554 3.504553 4.228162 0.000000 2.802167 3.564884 2.595782 1.932383 3.924119 4.538260 2.827948 2.959961 2.100118 3.342210 2.979371 0.969988 1.523788 2.721945 0.000000 4.696940 5.912657 4.213327 3.969607 5.174484 5.930993 4.746486 0.980747 4.545828 2.799810 1.836019 2.899443 3.502707 3.077343 2.840345 0.000000 4.454147 5.520740 3.931962 3.654683 5.186689 5.929371 4.132259 1.542951 3.732727 3.188613 2.305735 1.999619 2.622532 3.197355 2.154032 0.971553 0.000000 3.826356 3.877750 2.918985 3.999150 5.120993 5.780871 0.967047 4.733194 3.552649 6.107672 5.699038 2.784060 1.843436 5.467737 2.945591 4.982467 4.228444 0.000000 3.726858 3.447836 3.142566 3.881301 5.097713 5.621263 1.525482 5.384570 3.241338 6.325758 6.036639 3.062709 2.248223 5.577983 3.132671 5.560401 4.776831 0.981235 0.000000 3.975615 3.806339 4.445597 2.972367 5.200583 5.363713 4.305319 5.658420 0.975594 5.026958 5.014148 2.863098 3.170067 4.206021 2.768605 5.327117 4.580326 4.040504 3.520787 0.000000 3.254958 3.188014 3.954045 2.171721 4.368906 4.474523 4.260218 5.324399 1.510421 4.345439 4.476497 2.947950 3.346918 3.461663 2.535129 5.060139 4.440977 4.214289 3.746881 0.966859 0.000000 3.830184 5.126801 2.942683 4.059972 3.895602 4.828525 4.005098 1.852633 5.775514 3.788607 3.332991 4.128030 4.189851 3.841734 3.676859 2.813234 3.177547 4.701201 5.369784 6.367676 5.904100 0.000000 3.059173 4.270565 2.017417 3.480028 3.314773 4.271397 3.139597 2.296740 5.233155 3.934679 3.572788 3.706595 3.630869 3.744195 3.186013 3.159863 3.257334 3.912462 4.526660 5.763798 5.307689 0.967149 0.000000 3.712277 5.084647 3.148994 3.952501 3.448655 4.320858 4.608475 2.275124 6.055117 3.343378 3.102219 4.597573 4.785693 3.475367 3.991412 3.121962 3.624220 5.358699 5.915850 6.550726 5.963102 0.982357 1.522313 0.000000 3.686788 5.029306 3.816130 3.855884 2.859650 3.441724 5.694225 3.549154 6.450262 2.827411 3.142120 5.441020 5.807123 3.007458 4.635769 4.087886 4.633837 6.468708 6.806471 6.734488 5.955639 2.793800 3.023551 1.840648 0.000000 2.893796 4.165606 3.209575 3.291787 1.910181 2.498914 5.211195 3.898571 6.072141 3.058179 3.466882 5.247195 5.535542 2.925091 4.363053 4.440078 4.807038 6.021736 6.256878 6.254459 5.437959 3.014530 2.926923 2.193083 0.973932 0.000000 3.706070 5.064562 3.961913 3.493229 3.103346 3.619928 5.743237 3.220814 5.918773 1.885433 2.299507 4.990374 5.502431 2.213919 4.206312 3.545205 4.107777 6.416960 6.722471 6.219500 5.448821 3.017548 3.270248 2.186487 0.978682 1.527340 0.000000 3.729544 2.873880 3.831621 3.797662 5.069459 5.285092 3.050346 6.495677 3.113972 6.619085 6.573334 3.925469 3.463620 5.725087 3.771399 6.564055 5.805203 2.802698 1.848759 2.841164 3.042211 6.505540 5.630497 6.832539 7.286024 6.589705 7.139088 0.000000 3.768273 3.093031 4.025569 3.458666 5.125830 5.312534 3.422249 6.257789 2.278824 6.144578 6.107803 3.476115 3.222413 5.253069 3.362141 6.188525 5.404515 3.110571 2.260385 1.897252 2.235851 6.517935 5.716712 6.807242 7.176096 6.537152 6.900703 0.977575 0.000000 2.970903 1.947882 3.262343 3.275424 4.230786 4.392664 2.976546 6.280336 3.398877 6.205444 6.263083 4.064005 3.681836 5.287276 3.680396 6.433977 5.779736 3.041691 2.219298 3.070883 2.958724 6.100091 5.199823 6.321602 6.626430 5.863742 6.545851 0.969340 1.524810 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:-.2139,1.4914,.005;-1.4896,2.1056,-.0832;-.1051,.7871,1.236;-.1786,.4747,-1.0491;.8614,2.4186,-.1191;.6612,3.095,-.7698;-1.5447,-.3795,2.1363;2.2504,-1.9983,.7762;-2.1114,-1.6745,-1.4711;2.4319,-.6178,-1.9075;2.3729,-1.4118,-1.3317;-.7853,-2.1622,-.0928;-1.3001,-1.9954,.7272;1.5513,-.2236,-1.8432;-.4167,-1.2875,-.2927;2.077,-2.6089,.0286;1.1174,-2.7588,.0561;-2.218,-1.065,2.0272;-2.9051,-.6173,1.4884;-2.5798,-.999,-1.9965;-1.8988,-.3219,-2.1088;2.4496,-.5237,1.8799;1.5745,-.1123,1.8992;2.9654,.0931,1.3156;3.4638,1.236,-.0385;2.6639,1.7917,-.0385;3.3013,.6184,-.7801;-3.7676,.3747,.1884;-3.5567,-.1315,-.6208;-3.1593,1.128,.1413; 0.6072201 0.3773710 0.3309237 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= 2.06D-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 -1012.49881456698 -1012.49881457 1 1.009393168725e+03 -4.576963559625e+03 1.474856669140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.34% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.66D+01 1.20D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.87D+00 2.45D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.21D-02 1.91D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.31D-04 1.04D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.27D-07 3.67D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.23D-10 1.14D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 1.75D-13 4.01D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.03D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 525 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.326 -0.372 94.946 0.051 -1.053 91.566 114.378 -0.281 114.092 0.137 -1.898 111.393 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9226.500S Tue Aug 1 18:57:40 2023 -24.55089 -24.54994 -24.54548 -19.02655 -19.02235 -19.01898 -19.01572 -19.01543 -19.00339 -19.00308 -18.99916 -18.99733 -6.75854 -1.10141 -1.05978 -1.05625 -0.92450 -0.91245 -0.91074 -0.90828 -0.90237 -0.89564 -0.89220 -0.88646 -0.87650 -0.48179 -0.43931 -0.43198 -0.43020 -0.42587 -0.42249 -0.41492 -0.41191 -0.40746 -0.40432 -0.39928 -0.39349 -0.33969 -0.33198 -0.32635 -0.31294 -0.30301 -0.30151 -0.29782 -0.29541 -0.29327 -0.28403 -0.28186 -0.27990 -0.27052 -0.26738 -0.25304 -0.22510 -0.21789 -0.21671 -0.21469 -0.20658 -0.20544 -0.19989 -0.19605 -0.18892 0.08337 0.10651 0.12188 0.12328 0.17119 0.17404 0.17751 0.18545 0.18756 0.21729 0.21899 0.22201 0.22809 0.23043 0.23669 0.24051 0.24406 0.25843 0.25968 0.26847 0.27154 0.27624 0.28199 0.28418 0.28922 0.29500 0.29965 0.30804 0.30977 0.31682 0.31782 0.32443 0.32861 0.33479 0.33815 0.34057 0.34445 0.34545 0.35080 0.35828 0.36181 0.36291 0.36639 0.36925 0.37581 0.38136 0.38272 0.38667 0.38765 0.40253 0.40741 0.41091 0.42300 0.42898 0.43360 0.43855 0.46256 0.47366 0.49890 0.49972 0.52354 0.53062 0.53566 0.56780 0.57273 0.58023 0.58404 0.60185 0.60550 0.61209 0.61625 0.62765 0.63482 0.63606 0.63869 0.64695 0.65592 0.66780 0.66957 0.67964 0.68454 0.69648 0.70510 0.71191 0.72035 0.72959 0.74479 0.75438 0.76114 0.77541 0.78572 0.81465 0.83462 0.88788 1.04687 1.05830 1.07050 1.07425 1.07705 1.08164 1.08934 1.09852 1.11250 1.11336 1.12048 1.12899 1.13320 1.13862 1.14395 1.14910 1.15549 1.16634 1.16981 1.17781 1.18269 1.18947 1.20593 1.22027 1.22150 1.23568 1.23638 1.26324 1.26964 1.33834 1.35025 1.35682 1.36455 1.38883 1.38920 1.40205 1.42535 1.42780 1.43137 1.43492 1.46377 1.46619 1.48427 1.48807 1.49316 1.49810 1.50245 1.51455 1.52085 1.52795 1.53084 1.54461 1.55101 1.56129 1.57455 1.58094 1.59646 1.59954 1.60345 1.61722 1.62393 1.63861 1.64705 1.66543 1.66871 1.67923 1.71692 1.72351 1.74217 1.74780 1.75299 1.77538 1.80914 1.81268 1.82034 1.85493 1.86778 1.87915 1.88643 1.89258 1.89480 1.91567 1.93646 1.94028 2.14052 2.14868 2.17871 2.22085 2.23509 2.24315 2.26535 2.27315 2.30698 2.31844 2.33063 2.35448 2.36108 2.36917 2.38831 2.41190 2.43866 2.45150 2.45191 2.46983 2.49280 2.50483 2.53877 2.69168 2.70397 2.72135 2.73055 2.76325 2.77306 2.78085 2.79071 2.80097 2.82729 2.84916 2.85974 2.87501 2.88727 2.89111 2.91343 2.94840 3.17629 3.18914 3.20536 3.21965 3.22230 3.23266 3.23778 3.24246 3.24615 3.25132 3.25826 3.26323 3.26783 3.27636 3.27789 3.29312 3.30232 3.32933 3.33866 3.44064 3.45148 3.45900 3.46459 3.46627 3.47966 3.48672 3.49400 3.62262 3.77131 3.79155 3.80937 3.81519 3.82090 3.84725 3.87576 3.88504 3.89005 3.91076 3.91695 3.92278 3.95374 3.96367 3.96886 3.97611 3.99682 4.01343 4.02091 4.02562 4.03295 4.04165 4.04311 4.05459 4.06537 4.07921 4.19336 4.30291 4.31668 4.45104 4.74375 4.76959 5.12075 5.12985 5.13916 5.14593 5.15493 5.16551 5.17209 5.20489 5.24088 5.40474 5.45900 5.46401 5.50396 5.50831 5.52973 5.55538 5.57564 5.60585 5.67777 5.72882 5.75805 5.76726 5.77956 5.78414 5.78911 5.80248 5.85160 6.42623 6.48756 6.50894 6.58448 6.62454 6.63514 6.68329 6.71557 6.75030 14.64746 50.00295 50.01394 50.02256 50.02506 50.03223 50.04164 50.04535 50.04908 50.08018 66.94687 66.95306 66.97047 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 0.987847 -0.469856 -0.473450 -0.497116 -0.719781 0.269865 0.285584 0.383514 0.332361 -0.664891 0.384122 -0.760785 0.412105 0.276498 0.315660 -0.741907 0.352922 -0.674205 0.378728 -0.612816 0.276463 -0.660324 0.280221 0.359211 -0.714433 0.357288 0.357450 -0.674846 0.364990 0.289580 -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 0.987847 -0.469856 -0.473450 -0.497116 -0.449916 -0.004271 -0.033019 -0.005471 -0.009892 -0.003993 -0.020891 0.000305 -0.020275 -1.00000 -7.76493652e-01 1.22706366e+00 -4.57883345e-01 1.00325662e+02 -3.71553520e-01 9.49464859e+01 5.08707766e-02 -1.05274758e+00 9.15656836e+01 0.0006 0.0008 0.0010 1.1783 4.0195 7.2955 33.7642 47.9670 54.9285 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 33.7582 47.9662 54.9206 61.1230 64.7830 66.5035 83.4034 85.8844 86.9303 116.7681 120.8673 128.7865 130.6091 145.4676 160.8496 175.7712 198.2426 205.4419 212.7857 219.7407 230.2203 236.4896 239.5126 244.9857 252.1970 340.6382 367.0339 374.6530 419.4567 432.9110 453.4694 458.6974 475.7338 478.9251 490.4810 498.5588 512.7272 524.5233 545.1152 581.1751 600.9675 623.7080 644.6010 650.6930 666.4990 691.1722 733.4267 739.5557 766.2262 789.7270 821.3306 827.0977 848.3263 899.0746 936.9387 1012.9554 1040.9288 1134.0326 1163.8564 1697.6612 1700.3244 1710.5004 1716.4449 1718.5123 1720.0812 1726.5046 1729.3788 3432.6095 3458.1914 3490.7036 3521.6930 3533.0609 3568.8183 3577.4781 3629.3420 3654.5426 3693.7798 3736.8499 3753.6876 3787.9804 3791.3782 3799.2070 3807.8789 3896.3023 7.5239 6.8996 8.3642 7.8444 10.0883 7.0135 8.2620 6.7578 7.8268 6.6893 6.4737 5.8388 8.1189 6.2393 7.1756 8.0508 7.0517 6.7915 1.5956 6.6490 3.8641 7.0782 5.8485 6.3082 6.3493 5.9968 1.5188 2.1985 1.0720 1.1155 1.1025 1.1493 1.6221 1.2847 1.7792 1.3950 3.5053 2.0606 1.0520 1.0502 1.0574 1.0745 1.0772 1.0554 1.0609 1.0677 8.0442 1.0610 1.0677 1.1416 1.0705 1.0743 1.0467 4.8194 2.5046 1.0707 1.0626 8.1808 2.0087 1.0761 1.0769 1.0756 1.0720 1.0718 1.0742 1.0732 1.0686 1.0615 1.0615 1.0629 1.0625 1.0606 1.0609 1.0607 1.0598 1.0693 1.0695 1.0648 1.0677 1.0659 1.0663 1.0663 1.0677 1.0655 0.0051 0.0094 0.0149 0.0173 0.0249 0.0183 0.0339 0.0294 0.0348 0.0537 0.0557 0.0571 0.0816 0.0778 0.1094 0.1465 0.1633 0.1689 0.0426 0.1892 0.1207 0.2332 0.1977 0.2231 0.2379 0.4100 0.1205 0.1818 0.1111 0.1232 0.1336 0.1425 0.2163 0.1736 0.2522 0.2043 0.5429 0.3340 0.1842 0.2090 0.2250 0.2463 0.2637 0.2633 0.2777 0.3005 2.5494 0.3419 0.3693 0.4195 0.4255 0.4330 0.4438 2.2953 1.2954 0.6473 0.6784 6.1987 1.6031 1.8274 1.8344 1.8542 1.8608 1.8649 1.8726 1.8848 1.8829 7.3690 7.4794 7.6311 7.7639 7.8002 7.9610 7.9982 8.2246 8.4141 8.5976 8.7609 8.8635 9.0114 9.0309 9.0680 9.1211 9.5305 1.1534 1.2315 0.2930 0.6311 0.4263 1.3064 1.3224 1.1189 0.7859 1.7148 1.1483 0.6551 2.5601 2.9299 3.9892 12.0426 1.9056 18.4948 26.5434 30.8389 70.0085 26.9251 24.1139 7.5378 21.5211 1.0227 42.4037 10.5421 13.6052 13.9440 3.8818 33.0452 2.8305 34.8195 7.9241 3.7197 16.4541 36.5945 22.4369 70.8633 32.1655 3.4485 193.9125 179.9429 150.5669 59.0771 55.8719 242.3820 231.5401 78.8643 378.6483 305.5379 295.8988 305.3335 333.7408 30.5021 11.1002 628.8686 187.2934 105.0467 175.4456 41.3314 114.5777 18.4256 207.3122 123.7378 0.9863 21.0200 328.6193 1005.8639 341.3149 860.2827 254.1991 579.0047 290.9657 373.9253 175.9651 200.7807 197.8894 53.5126 482.8097 25.1948 270.4839 41.5490 -0.00 -0.01 -0.14 -0.00 -0.02 -0.17 -0.02 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1080.2487843821 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) -0.0338771895 0.000000 1.418580 0.000000 1.422441 2.322808 0.000000 1.464907 2.304662 2.307505 0.000000 1.425227 2.371957 2.330722 2.392721 0.000000 1.984331 2.464967 3.152301 2.765726 0.959702 0.000000 3.132719 3.332410 2.060057 3.569672 4.324975 5.038213 0.000000 4.341189 5.618583 3.676750 3.917637 4.715949 5.554992 4.344350 0.000000 3.975251 4.074652 4.172933 2.921123 5.236315 5.561254 3.874550 4.917416 0.000000 3.886729 5.111102 4.276896 2.957267 3.858056 4.267890 5.676496 3.023412 4.684951 0.000000 4.111809 5.371222 4.191516 3.185787 4.292676 4.853582 5.332946 2.191386 4.494170 0.982598 0.000000 3.699279 4.325523 3.305523 2.869769 4.867804 5.494403 2.953585 3.161907 1.973862 4.003563 3.474491 0.000000 3.722838 4.184645 3.070706 3.242607 4.987166 5.656877 2.157927 3.550871 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5.658420 0.975594 5.026958 5.014148 2.863098 3.170067 4.206021 2.768605 5.327117 4.580326 4.040504 3.520787 0.000000 3.254958 3.188014 3.954045 2.171721 4.368906 4.474523 4.260218 5.324399 1.510421 4.345439 4.476497 2.947950 3.346918 3.461663 2.535129 5.060139 4.440977 4.214289 3.746881 0.966859 0.000000 3.830184 5.126801 2.942683 4.059972 3.895602 4.828525 4.005098 1.852633 5.775514 3.788607 3.332991 4.128030 4.189851 3.841734 3.676859 2.813234 3.177547 4.701201 5.369784 6.367676 5.904100 0.000000 3.059173 4.270565 2.017417 3.480028 3.314773 4.271397 3.139597 2.296740 5.233155 3.934679 3.572788 3.706595 3.630869 3.744195 3.186013 3.159863 3.257334 3.912462 4.526660 5.763798 5.307689 0.967149 0.000000 3.712277 5.084647 3.148994 3.952501 3.448655 4.320858 4.608475 2.275124 6.055117 3.343378 3.102219 4.597573 4.785693 3.475367 3.991412 3.121962 3.624220 5.358699 5.915850 6.550726 5.963102 0.982357 1.522313 0.000000 3.686788 5.029306 3.816130 3.855884 2.859650 3.441724 5.694225 3.549154 6.450262 2.827411 3.142120 5.441020 5.807123 3.007458 4.635769 4.087886 4.633837 6.468708 6.806471 6.734488 5.955639 2.793800 3.023551 1.840648 0.000000 2.893796 4.165606 3.209575 3.291787 1.910181 2.498914 5.211195 3.898571 6.072141 3.058179 3.466882 5.247195 5.535542 2.925091 4.363053 4.440078 4.807038 6.021736 6.256878 6.254459 5.437959 3.014530 2.926923 2.193083 0.973932 0.000000 3.706070 5.064562 3.961913 3.493229 3.103346 3.619928 5.743237 3.220814 5.918773 1.885433 2.299507 4.990374 5.502431 2.213919 4.206312 3.545205 4.107777 6.416960 6.722471 6.219500 5.448821 3.017548 3.270248 2.186487 0.978682 1.527340 0.000000 3.729544 2.873880 3.831621 3.797662 5.069459 5.285092 3.050346 6.495677 3.113972 6.619085 6.573334 3.925469 3.463620 5.725087 3.771399 6.564055 5.805203 2.802698 1.848759 2.841164 3.042211 6.505540 5.630497 6.832539 7.286024 6.589705 7.139088 0.000000 3.768273 3.093031 4.025569 3.458666 5.125830 5.312534 3.422249 6.257789 2.278824 6.144578 6.107803 3.476115 3.222413 5.253069 3.362141 6.188525 5.404515 3.110571 2.260385 1.897252 2.235851 6.517935 5.716712 6.807242 7.176096 6.537152 6.900703 0.977575 0.000000 2.970903 1.947882 3.262343 3.275424 4.230786 4.392664 2.976546 6.280336 3.398877 6.205444 6.263083 4.064005 3.681836 5.287276 3.680396 6.433977 5.779736 3.041691 2.219298 3.070883 2.958724 6.100091 5.199823 6.321602 6.626430 5.863742 6.545851 0.969340 1.524810 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:-.2139,1.4914,.005;-1.4896,2.1056,-.0832;-.1051,.7871,1.236;-.1786,.4747,-1.0491;.8614,2.4186,-.1191;.6612,3.095,-.7698;-1.5447,-.3795,2.1363;2.2504,-1.9983,.7762;-2.1114,-1.6745,-1.4711;2.4319,-.6178,-1.9075;2.3729,-1.4118,-1.3317;-.7853,-2.1622,-.0928;-1.3001,-1.9954,.7272;1.5513,-.2236,-1.8432;-.4167,-1.2875,-.2927;2.077,-2.6089,.0286;1.1174,-2.7588,.0561;-2.218,-1.065,2.0272;-2.9051,-.6173,1.4884;-2.5798,-.999,-1.9965;-1.8988,-.3219,-2.1088;2.4496,-.5237,1.8799;1.5745,-.1123,1.8992;2.9654,.0931,1.3156;3.4638,1.236,-.0385;2.6639,1.7917,-.0385;3.3013,.6184,-.7801;-3.7676,.3747,.1884;-3.5567,-.1315,-.6208;-3.1593,1.128,.1413; 0.6072201 0.3773710 0.3309237 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= 2.06D-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 -1012.49881456702 -1012.49881457 1 1.009393166024e+03 -4.576963561597e+03 1.474856673813e+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 0.987848 -0.469856 -0.473450 -0.497117 -0.719782 0.269865 0.285584 0.383514 0.332360 -0.664891 0.384122 -0.760785 0.412106 0.276498 0.315660 -0.741907 0.352922 -0.674205 0.378728 -0.612816 0.276463 -0.660324 0.280221 0.359211 -0.714433 0.357288 0.357450 -0.674846 0.364990 0.289580 -1.00000 -1.9736 3.1189 -1.1638 3.8700 -139.1497 -100.0435 -102.0245 1.6999 0.4308 -3.7499 -25.4105 13.6958 11.7147 1.6999 0.4308 -3.7499 -9.3997 48.0455 -0.4054 -21.8149 2.8000 -0.0794 -4.7539 29.6602 -12.8657 -2.6940 -3195.9213 -1278.8993 -939.7049 -48.2341 5.1846 67.9619 -40.0117 2.1219 -3.7537 -728.5419 -711.6557 -349.1349 -4.9586 -5.8294 -25.3243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-174 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF25 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4988146 RMSD=1.819e-09 Dipole=-0.1864112,-1.5063651,-0.1199952 Quadrupole=-4.9114335,-1.3943393,6.3057729,13.8372896,-3.3662986,6.4792304 PG=C01 [X(B1F3H17O9)] 0 -0.8095883371 -1.177515854 0.2301059338 0 -0.2615334804 -2.4532042421 0.5210062936 0 -0.5610616463 -0.2906237096 1.3140784377 0 -0.0446453634 -0.6557704722 -0.9050571964 0 -2.2064528642 -1.2211052377 -0.0494306981 0 -2.4335432384 -2.0047380972 -0.5547786679 0 1.1776095077 -0.1107313741 2.4042599625 0 -0.4098538131 3.138964334 -0.0025663417 0 2.8578751285 -0.3750909128 -1.076969427 0 -1.1591561509 1.5826101299 -2.4839632305 0 -0.6538006846 2.2729876106 -2.0007522448 0 2.0446076809 1.1492665698 -0.1224742809 0 2.2240251884 0.9007734406 0.8109865326 0 -0.7750797966 0.7541811009 -2.1657958579 0 1.2145045737 0.6836488692 -0.3095729871 0 0.2065438719 3.3027508329 -0.7476119594 0 1.0136067455 2.8193798347 -0.5048832927 0 2.1426513792 -0.0507139351 2.3877892692 0 2.4152573432 -0.9428264514 2.0834163372 0 2.8160515532 -1.2958827434 -1.3966208912 0 1.8755919062 -1.3982029714 -1.5963273444 0 -1.657304833 2.4366152841 1.1733673888 0 -1.2836865409 1.5881125507 1.4487405613 0 -2.3850157766 2.1665280941 0.5712752521 0 -3.360043595 1.3052564586 -0.7308448825 0 -3.1355983429 0.3922580151 -0.4766767006 0 -2.7478251128 1.4825240753 -1.473531411 0 2.5422496867 -2.5317945135 1.1469530483 0 2.8116437064 -2.2194488625 0.2606570679 0 1.5979571712 -2.7204654517 1.0358941884 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8096,-1.1775,.2301;-.2615,-2.4532,.521;-.5611,-.2906,1.3141;-.0446,-.6558,-.9051;-2.2065,-1.2211,-.0494;-2.4335,-2.0047,-.5548;1.1776,-.1107,2.4043;-.4099,3.139,-.0026;2.8579,-.3751,-1.077;-1.1592,1.5826,-2.484;-.6538,2.273,-2.0008;2.0446,1.1493,-.1225;2.224,.9008,.811;-.7751,.7542,-2.1658;1.2145,.6836,-.3096;.2065,3.3028,-.7476;1.0136,2.8194,-.5049;2.1427,-.0507,2.3878;2.4153,-.9428,2.0834;2.8161,-1.2959,-1.3966;1.8756,-1.3982,-1.5963;-1.6573,2.4366,1.1734;-1.2837,1.5881,1.4487;-2.385,2.1665,.5713;-3.36,1.3053,-.7308;-3.1356,.3923,-.4767;-2.7478,1.4825,-1.4735;2.5423,-2.5318,1.147;2.8116,-2.2194,.2607;1.598,-2.7205,1.0359; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1080.2487843821 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) -0.0338771895 0.000000 1.418580 0.000000 1.422441 2.322808 0.000000 1.464907 2.304662 2.307505 0.000000 1.425227 2.371957 2.330722 2.392721 0.000000 1.984331 2.464967 3.152301 2.765726 0.959702 0.000000 3.132719 3.332410 2.060057 3.569672 4.324975 5.038213 0.000000 4.341189 5.618583 3.676750 3.917637 4.715949 5.554992 4.344350 0.000000 3.975251 4.074652 4.172933 2.921123 5.236315 5.561254 3.874550 4.917416 0.000000 3.886729 5.111102 4.276896 2.957267 3.858056 4.267890 5.676496 3.023412 4.684951 0.000000 4.111809 5.371222 4.191516 3.185787 4.292676 4.853582 5.332946 2.191386 4.494170 0.982598 0.000000 3.699279 4.325523 3.305523 2.869769 4.867804 5.494403 2.953585 3.161907 1.973862 4.003563 3.474491 0.000000 3.722838 4.184645 3.070706 3.242607 4.987166 5.656877 2.157927 3.550871 2.365158 4.771531 4.250968 0.982491 0.000000 3.077822 4.215443 3.639635 2.027550 3.229487 3.599654 5.044450 3.240392 3.957166 0.966975 1.532554 3.504553 4.228162 0.000000 2.802167 3.564884 2.595782 1.932383 3.924119 4.538260 2.827948 2.959961 2.100118 3.342210 2.979371 0.969988 1.523788 2.721945 0.000000 4.696940 5.912657 4.213327 3.969607 5.174484 5.930993 4.746486 0.980747 4.545828 2.799810 1.836019 2.899443 3.502707 3.077343 2.840345 0.000000 4.454147 5.520740 3.931962 3.654683 5.186689 5.929371 4.132259 1.542951 3.732727 3.188613 2.305735 1.999619 2.622532 3.197355 2.154032 0.971553 0.000000 3.826356 3.877750 2.918985 3.999150 5.120993 5.780871 0.967047 4.733194 3.552649 6.107672 5.699038 2.784060 1.843436 5.467737 2.945591 4.982467 4.228444 0.000000 3.726858 3.447836 3.142566 3.881301 5.097713 5.621263 1.525482 5.384570 3.241338 6.325758 6.036639 3.062709 2.248223 5.577983 3.132671 5.560401 4.776831 0.981235 0.000000 3.975615 3.806339 4.445597 2.972367 5.200583 5.363713 4.305319 5.658420 0.975594 5.026958 5.014148 2.863098 3.170067 4.206021 2.768605 5.327117 4.580326 4.040504 3.520787 0.000000 3.254958 3.188014 3.954045 2.171721 4.368906 4.474523 4.260218 5.324399 1.510421 4.345439 4.476497 2.947950 3.346918 3.461663 2.535129 5.060139 4.440977 4.214289 3.746881 0.966859 0.000000 3.830184 5.126801 2.942683 4.059972 3.895602 4.828525 4.005098 1.852633 5.775514 3.788607 3.332991 4.128030 4.189851 3.841734 3.676859 2.813234 3.177547 4.701201 5.369784 6.367676 5.904100 0.000000 3.059173 4.270565 2.017417 3.480028 3.314773 4.271397 3.139597 2.296740 5.233155 3.934679 3.572788 3.706595 3.630869 3.744195 3.186013 3.159863 3.257334 3.912462 4.526660 5.763798 5.307689 0.967149 0.000000 3.712277 5.084647 3.148994 3.952501 3.448655 4.320858 4.608475 2.275124 6.055117 3.343378 3.102219 4.597573 4.785693 3.475367 3.991412 3.121962 3.624220 5.358699 5.915850 6.550726 5.963102 0.982357 1.522313 0.000000 3.686788 5.029306 3.816130 3.855884 2.859650 3.441724 5.694225 3.549154 6.450262 2.827411 3.142120 5.441020 5.807123 3.007458 4.635769 4.087886 4.633837 6.468708 6.806471 6.734488 5.955639 2.793800 3.023551 1.840648 0.000000 2.893796 4.165606 3.209575 3.291787 1.910181 2.498914 5.211195 3.898571 6.072141 3.058179 3.466882 5.247195 5.535542 2.925091 4.363053 4.440078 4.807038 6.021736 6.256878 6.254459 5.437959 3.014530 2.926923 2.193083 0.973932 0.000000 3.706070 5.064562 3.961913 3.493229 3.103346 3.619928 5.743237 3.220814 5.918773 1.885433 2.299507 4.990374 5.502431 2.213919 4.206312 3.545205 4.107777 6.416960 6.722471 6.219500 5.448821 3.017548 3.270248 2.186487 0.978682 1.527340 0.000000 3.729544 2.873880 3.831621 3.797662 5.069459 5.285092 3.050346 6.495677 3.113972 6.619085 6.573334 3.925469 3.463620 5.725087 3.771399 6.564055 5.805203 2.802698 1.848759 2.841164 3.042211 6.505540 5.630497 6.832539 7.286024 6.589705 7.139088 0.000000 3.768273 3.093031 4.025569 3.458666 5.125830 5.312534 3.422249 6.257789 2.278824 6.144578 6.107803 3.476115 3.222413 5.253069 3.362141 6.188525 5.404515 3.110571 2.260385 1.897252 2.235851 6.517935 5.716712 6.807242 7.176096 6.537152 6.900703 0.977575 0.000000 2.970903 1.947882 3.262343 3.275424 4.230786 4.392664 2.976546 6.280336 3.398877 6.205444 6.263083 4.064005 3.681836 5.287276 3.680396 6.433977 5.779736 3.041691 2.219298 3.070883 2.958724 6.100091 5.199823 6.321602 6.626430 5.863742 6.545851 0.969340 1.524810 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:-.2139,1.4914,.005;-1.4896,2.1056,-.0832;-.1051,.7871,1.236;-.1786,.4747,-1.0491;.8614,2.4186,-.1191;.6612,3.095,-.7698;-1.5447,-.3795,2.1363;2.2504,-1.9983,.7762;-2.1114,-1.6745,-1.4711;2.4319,-.6178,-1.9075;2.3729,-1.4118,-1.3317;-.7853,-2.1622,-.0928;-1.3001,-1.9954,.7272;1.5513,-.2236,-1.8432;-.4167,-1.2875,-.2927;2.077,-2.6089,.0286;1.1174,-2.7588,.0561;-2.218,-1.065,2.0272;-2.9051,-.6173,1.4884;-2.5798,-.999,-1.9965;-1.8988,-.3219,-2.1088;2.4496,-.5237,1.8799;1.5745,-.1123,1.8992;2.9654,.0931,1.3156;3.4638,1.236,-.0385;2.6639,1.7917,-.0385;3.3013,.6184,-.7801;-3.7676,.3747,.1884;-3.5567,-.1315,-.6208;-3.1593,1.128,.1413; 0.6072201 0.3773710 0.3309237 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= 2.06D-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 -1012.49881456702 -1012.49881457 1 1.009393166024e+03 -4.576963561597e+03 1.474856673813e+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. PT4339.800S Tue Aug 1 19:08:11 2023 -24.55089 -24.54994 -24.54548 -19.02655 -19.02235 -19.01898 -19.01572 -19.01543 -19.00339 -19.00308 -18.99916 -18.99733 -6.75854 -1.10141 -1.05978 -1.05625 -0.92450 -0.91245 -0.91074 -0.90828 -0.90237 -0.89564 -0.89220 -0.88646 -0.87650 -0.48179 -0.43931 -0.43198 -0.43020 -0.42587 -0.42249 -0.41492 -0.41191 -0.40746 -0.40432 -0.39928 -0.39349 -0.33969 -0.33198 -0.32635 -0.31294 -0.30301 -0.30151 -0.29782 -0.29541 -0.29327 -0.28403 -0.28186 -0.27990 -0.27052 -0.26738 -0.25304 -0.22510 -0.21789 -0.21671 -0.21469 -0.20658 -0.20544 -0.19989 -0.19605 -0.18892 0.08337 0.10651 0.12188 0.12328 0.17119 0.17404 0.17751 0.18545 0.18756 0.21729 0.21899 0.22201 0.22809 0.23043 0.23669 0.24051 0.24406 0.25843 0.25968 0.26847 0.27154 0.27624 0.28199 0.28418 0.28922 0.29500 0.29965 0.30804 0.30977 0.31682 0.31782 0.32443 0.32861 0.33479 0.33815 0.34057 0.34445 0.34545 0.35080 0.35828 0.36181 0.36291 0.36639 0.36925 0.37581 0.38136 0.38272 0.38667 0.38765 0.40253 0.40741 0.41091 0.42300 0.42898 0.43360 0.43855 0.46256 0.47366 0.49890 0.49972 0.52354 0.53062 0.53566 0.56780 0.57273 0.58023 0.58404 0.60185 0.60550 0.61209 0.61625 0.62765 0.63482 0.63606 0.63869 0.64695 0.65592 0.66780 0.66957 0.67964 0.68454 0.69648 0.70510 0.71191 0.72035 0.72959 0.74479 0.75438 0.76114 0.77541 0.78572 0.81465 0.83462 0.88788 1.04687 1.05830 1.07050 1.07425 1.07705 1.08164 1.08934 1.09852 1.11250 1.11336 1.12048 1.12899 1.13320 1.13862 1.14395 1.14910 1.15549 1.16634 1.16981 1.17781 1.18269 1.18947 1.20593 1.22027 1.22150 1.23568 1.23638 1.26324 1.26964 1.33834 1.35025 1.35682 1.36455 1.38883 1.38920 1.40205 1.42535 1.42780 1.43137 1.43492 1.46377 1.46619 1.48427 1.48807 1.49316 1.49810 1.50245 1.51455 1.52085 1.52795 1.53084 1.54461 1.55101 1.56129 1.57455 1.58094 1.59646 1.59954 1.60345 1.61723 1.62393 1.63861 1.64705 1.66543 1.66871 1.67923 1.71692 1.72351 1.74217 1.74780 1.75299 1.77538 1.80914 1.81268 1.82034 1.85493 1.86778 1.87915 1.88643 1.89258 1.89480 1.91567 1.93646 1.94028 2.14052 2.14868 2.17871 2.22085 2.23509 2.24315 2.26535 2.27315 2.30698 2.31844 2.33063 2.35448 2.36108 2.36917 2.38831 2.41190 2.43866 2.45150 2.45191 2.46983 2.49280 2.50483 2.53877 2.69168 2.70397 2.72135 2.73055 2.76325 2.77306 2.78085 2.79071 2.80097 2.82729 2.84916 2.85974 2.87501 2.88727 2.89111 2.91343 2.94840 3.17629 3.18914 3.20536 3.21965 3.22230 3.23266 3.23778 3.24246 3.24615 3.25132 3.25826 3.26323 3.26783 3.27636 3.27789 3.29312 3.30232 3.32933 3.33866 3.44064 3.45148 3.45900 3.46459 3.46627 3.47966 3.48672 3.49400 3.62262 3.77131 3.79155 3.80937 3.81519 3.82090 3.84725 3.87576 3.88504 3.89005 3.91076 3.91695 3.92278 3.95374 3.96367 3.96886 3.97611 3.99682 4.01343 4.02091 4.02562 4.03295 4.04165 4.04311 4.05459 4.06537 4.07921 4.19336 4.30291 4.31668 4.45104 4.74375 4.76959 5.12075 5.12985 5.13916 5.14593 5.15493 5.16551 5.17209 5.20489 5.24088 5.40474 5.45900 5.46401 5.50396 5.50831 5.52973 5.55538 5.57564 5.60585 5.67777 5.72882 5.75805 5.76726 5.77956 5.78414 5.78911 5.80248 5.85160 6.42623 6.48756 6.50894 6.58448 6.62454 6.63514 6.68329 6.71557 6.75030 14.64746 50.00295 50.01394 50.02256 50.02506 50.03223 50.04164 50.04535 50.04908 50.08018 66.94687 66.95306 66.97047 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 0.987848 -0.469856 -0.473450 -0.497117 -0.719782 0.269865 0.285584 0.383514 0.332360 -0.664891 0.384122 -0.760785 0.412106 0.276498 0.315660 -0.741907 0.352922 -0.674205 0.378728 -0.612816 0.276463 -0.660324 0.280221 0.359211 -0.714433 0.357288 0.357450 -0.674846 0.364990 0.289580 -1.00000 -1.9736 3.1189 -1.1638 3.8700 -139.1497 -100.0435 -102.0245 1.6999 0.4308 -3.7499 -25.4105 13.6958 11.7147 1.6999 0.4308 -3.7499 -9.3997 48.0455 -0.4054 -21.8149 2.8000 -0.0794 -4.7539 29.6602 -12.8657 -2.6940 -3195.9213 -1278.8993 -939.7049 -48.2341 5.1846 67.9619 -40.0117 2.1219 -3.7537 -728.5419 -711.6557 -349.1349 -4.9586 -5.8294 -25.3243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-174 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF25 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4988146 RMSD=1.819e-09 Dipole=-0.1864112,-1.5063651,-0.1199952 Quadrupole=-4.9114335,-1.3943393,6.3057729,13.8372896,-3.3662986,6.4792304 PG=C01 [X(B1F3H17O9)] 0 -0.8095883371 -1.177515854 0.2301059338 0 -0.2615334804 -2.4532042421 0.5210062936 0 -0.5610616463 -0.2906237096 1.3140784377 0 -0.0446453634 -0.6557704722 -0.9050571964 0 -2.2064528642 -1.2211052377 -0.0494306981 0 -2.4335432384 -2.0047380972 -0.5547786679 0 1.1776095077 -0.1107313741 2.4042599625 0 -0.4098538131 3.138964334 -0.0025663417 0 2.8578751285 -0.3750909128 -1.076969427 0 -1.1591561509 1.5826101299 -2.4839632305 0 -0.6538006846 2.2729876106 -2.0007522448 0 2.0446076809 1.1492665698 -0.1224742809 0 2.2240251884 0.9007734406 0.8109865326 0 -0.7750797966 0.7541811009 -2.1657958579 0 1.2145045737 0.6836488692 -0.3095729871 0 0.2065438719 3.3027508329 -0.7476119594 0 1.0136067455 2.8193798347 -0.5048832927 0 2.1426513792 -0.0507139351 2.3877892692 0 2.4152573432 -0.9428264514 2.0834163372 0 2.8160515532 -1.2958827434 -1.3966208912 0 1.8755919062 -1.3982029714 -1.5963273444 0 -1.657304833 2.4366152841 1.1733673888 0 -1.2836865409 1.5881125507 1.4487405613 0 -2.3850157766 2.1665280941 0.5712752521 0 -3.360043595 1.3052564586 -0.7308448825 0 -3.1355983429 0.3922580151 -0.4766767006 0 -2.7478251128 1.4825240753 -1.473531411 0 2.5422496867 -2.5317945135 1.1469530483 0 2.8116437064 -2.2194488625 0.2606570679 0 1.5979571712 -2.7204654517 1.0358941884 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8096,-1.1775,.2301;-.2615,-2.4532,.521;-.5611,-.2906,1.3141;-.0446,-.6558,-.9051;-2.2065,-1.2211,-.0494;-2.4335,-2.0047,-.5548;1.1776,-.1107,2.4043;-.4099,3.139,-.0026;2.8579,-.3751,-1.077;-1.1592,1.5826,-2.484;-.6538,2.273,-2.0008;2.0446,1.1493,-.1225;2.224,.9008,.811;-.7751,.7542,-2.1658;1.2145,.6836,-.3096;.2065,3.3028,-.7476;1.0136,2.8194,-.5049;2.1427,-.0507,2.3878;2.4153,-.9428,2.0834;2.8161,-1.2959,-1.3966;1.8756,-1.3982,-1.5963;-1.6573,2.4366,1.1734;-1.2837,1.5881,1.4487;-2.385,2.1665,.5713;-3.36,1.3053,-.7308;-3.1356,.3923,-.4767;-2.7478,1.4825,-1.4735;2.5423,-2.5318,1.147;2.8116,-2.2194,.2607;1.598,-2.7205,1.0359; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1080.2487843821 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) -0.0338771895 0.000000 1.418580 0.000000 1.422441 2.322808 0.000000 1.464907 2.304662 2.307505 0.000000 1.425227 2.371957 2.330722 2.392721 0.000000 1.984331 2.464967 3.152301 2.765726 0.959702 0.000000 3.132719 3.332410 2.060057 3.569672 4.324975 5.038213 0.000000 4.341189 5.618583 3.676750 3.917637 4.715949 5.554992 4.344350 0.000000 3.975251 4.074652 4.172933 2.921123 5.236315 5.561254 3.874550 4.917416 0.000000 3.886729 5.111102 4.276896 2.957267 3.858056 4.267890 5.676496 3.023412 4.684951 0.000000 4.111809 5.371222 4.191516 3.185787 4.292676 4.853582 5.332946 2.191386 4.494170 0.982598 0.000000 3.699279 4.325523 3.305523 2.869769 4.867804 5.494403 2.953585 3.161907 1.973862 4.003563 3.474491 0.000000 3.722838 4.184645 3.070706 3.242607 4.987166 5.656877 2.157927 3.550871 2.365158 4.771531 4.250968 0.982491 0.000000 3.077822 4.215443 3.639635 2.027550 3.229487 3.599654 5.044450 3.240392 3.957166 0.966975 1.532554 3.504553 4.228162 0.000000 2.802167 3.564884 2.595782 1.932383 3.924119 4.538260 2.827948 2.959961 2.100118 3.342210 2.979371 0.969988 1.523788 2.721945 0.000000 4.696940 5.912657 4.213327 3.969607 5.174484 5.930993 4.746486 0.980747 4.545828 2.799810 1.836019 2.899443 3.502707 3.077343 2.840345 0.000000 4.454147 5.520740 3.931962 3.654683 5.186689 5.929371 4.132259 1.542951 3.732727 3.188613 2.305735 1.999619 2.622532 3.197355 2.154032 0.971553 0.000000 3.826356 3.877750 2.918985 3.999150 5.120993 5.780871 0.967047 4.733194 3.552649 6.107672 5.699038 2.784060 1.843436 5.467737 2.945591 4.982467 4.228444 0.000000 3.726858 3.447836 3.142566 3.881301 5.097713 5.621263 1.525482 5.384570 3.241338 6.325758 6.036639 3.062709 2.248223 5.577983 3.132671 5.560401 4.776831 0.981235 0.000000 3.975615 3.806339 4.445597 2.972367 5.200583 5.363713 4.305319 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6.450262 2.827411 3.142120 5.441020 5.807123 3.007458 4.635769 4.087886 4.633837 6.468708 6.806471 6.734488 5.955639 2.793800 3.023551 1.840648 0.000000 2.893796 4.165606 3.209575 3.291787 1.910181 2.498914 5.211195 3.898571 6.072141 3.058179 3.466882 5.247195 5.535542 2.925091 4.363053 4.440078 4.807038 6.021736 6.256878 6.254459 5.437959 3.014530 2.926923 2.193083 0.973932 0.000000 3.706070 5.064562 3.961913 3.493229 3.103346 3.619928 5.743237 3.220814 5.918773 1.885433 2.299507 4.990374 5.502431 2.213919 4.206312 3.545205 4.107777 6.416960 6.722471 6.219500 5.448821 3.017548 3.270248 2.186487 0.978682 1.527340 0.000000 3.729544 2.873880 3.831621 3.797662 5.069459 5.285092 3.050346 6.495677 3.113972 6.619085 6.573334 3.925469 3.463620 5.725087 3.771399 6.564055 5.805203 2.802698 1.848759 2.841164 3.042211 6.505540 5.630497 6.832539 7.286024 6.589705 7.139088 0.000000 3.768273 3.093031 4.025569 3.458666 5.125830 5.312534 3.422249 6.257789 2.278824 6.144578 6.107803 3.476115 3.222413 5.253069 3.362141 6.188525 5.404515 3.110571 2.260385 1.897252 2.235851 6.517935 5.716712 6.807242 7.176096 6.537152 6.900703 0.977575 0.000000 2.970903 1.947882 3.262343 3.275424 4.230786 4.392664 2.976546 6.280336 3.398877 6.205444 6.263083 4.064005 3.681836 5.287276 3.680396 6.433977 5.779736 3.041691 2.219298 3.070883 2.958724 6.100091 5.199823 6.321602 6.626430 5.863742 6.545851 0.969340 1.524810 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:-.2139,1.4914,.005;-1.4896,2.1056,-.0832;-.1051,.7871,1.236;-.1786,.4747,-1.0491;.8614,2.4186,-.1191;.6612,3.095,-.7698;-1.5447,-.3795,2.1363;2.2504,-1.9983,.7762;-2.1114,-1.6745,-1.4711;2.4319,-.6178,-1.9075;2.3729,-1.4118,-1.3317;-.7853,-2.1622,-.0928;-1.3001,-1.9954,.7272;1.5513,-.2236,-1.8432;-.4167,-1.2875,-.2927;2.077,-2.6089,.0286;1.1174,-2.7588,.0561;-2.218,-1.065,2.0272;-2.9051,-.6173,1.4884;-2.5798,-.999,-1.9965;-1.8988,-.3219,-2.1088;2.4496,-.5237,1.8799;1.5745,-.1123,1.8992;2.9654,.0931,1.3156;3.4638,1.236,-.0385;2.6639,1.7917,-.0385;3.3013,.6184,-.7801;-3.7676,.3747,.1884;-3.5567,-.1315,-.6208;-3.1593,1.128,.1413; 0.6072201 0.3773710 0.3309237 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= 4.50D-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 -1012.50531033392 -1012.54900121391 -0.043690879997 -1012.54928232397 -0.000281110058 -1012.54975167141 -0.000469347445 -1012.54977929130 -0.000027619884 -1012.54978044960 -0.000001158304 -1012.54978052673 -0.000000077132 -1012.54978053932 -0.000000012588 -1012.54978053959 -0.000000000269 -1012.54978054 9 1.009229096404e+03 -4.577408418879e+03 1.475414634743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.39612 5.41049 5.41489 5.41946 5.42937 5.43240 5.43637 5.43939 5.44604 5.45359 5.46445 5.46878 5.47891 5.49647 5.53097 5.53802 5.55029 5.55375 5.56258 5.56481 5.58361 5.58999 5.61330 5.64501 5.66359 5.70105 5.70803 5.71129 5.71590 5.71758 5.72081 5.72571 5.73299 5.74304 5.75208 5.76043 5.77171 5.77768 5.78560 5.79984 5.81894 5.82701 5.83992 5.89013 5.90052 5.91029 5.92273 5.93856 5.95483 5.97988 6.01038 6.02999 6.11908 6.23256 6.55959 6.61351 6.64473 6.67906 6.71797 6.75153 6.75490 6.76215 6.76483 6.78223 6.79551 6.82475 6.83063 6.85978 6.88458 6.95987 6.96396 7.02681 7.03991 7.07203 7.08401 7.11457 7.11615 7.12598 7.12622 7.13715 7.13891 7.16382 7.17411 7.18882 7.18993 7.20075 7.20801 7.21954 7.22669 7.23632 7.24309 7.26458 7.32070 7.40484 7.47349 7.50087 7.55832 7.57126 7.76884 8.14416 8.18875 14.47190 14.47447 14.47477 14.48609 14.49085 14.49181 14.49625 14.49796 14.50128 14.50450 14.50561 14.50690 14.51433 14.52211 14.53470 14.53850 14.54027 14.54946 14.55343 14.56071 14.56849 14.57782 14.58240 14.59634 14.59818 14.61534 14.66371 14.76205 14.77861 14.79268 14.79541 14.80034 14.81037 14.81493 14.81891 14.84536 15.08589 15.19811 15.20264 15.20412 15.20623 15.21246 15.21434 15.21699 15.21911 16.12847 19.45678 19.46488 19.47466 19.48608 19.50601 19.51435 19.51852 19.58517 19.61187 19.62065 19.66389 19.66695 19.69211 19.74279 19.75497 50.12733 50.14433 50.15092 50.16083 50.16235 50.16915 50.17578 50.18602 50.29338 67.08909 67.18415 67.19349 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 1.239467 -0.530686 -0.474162 -0.434710 -0.904179 0.228923 0.284651 0.372081 0.310310 -0.654165 0.368757 -0.805451 0.376610 0.275515 0.394393 -0.703576 0.319263 -0.659511 0.359117 -0.586770 0.260631 -0.659078 0.291533 0.348295 -0.700947 0.369403 0.331517 -0.649477 0.338217 0.294030 -1.00000 -1.8772 2.8021 -1.1004 3.5478 -136.1191 -99.1164 -100.8485 1.7490 0.3835 -3.6217 -24.0911 12.9116 11.1795 1.7490 0.3835 -3.6217 -8.5904 44.4064 -0.4655 -21.1222 0.8790 0.0034 -4.5533 28.0204 -12.2584 -2.3019 -3130.4395 -1269.5783 -929.7848 -44.6260 4.5882 64.4952 -37.6183 2.1240 -5.7556 -718.8890 -698.5895 -347.1096 -3.0432 -6.2489 -23.8590 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-174 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF25 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5497805 RMSD=9.656e-09 Dipole=-0.1347792,-1.3841986,-0.1186764 Quadrupole=-4.5897234,-1.4314251,6.0211485,13.1128091,-3.1403532,6.2090319 PG=C01 [X(B1F3H17O9)] 0 -0.8095883371 -1.177515854 0.2301059338 0 -0.2615334804 -2.4532042421 0.5210062936 0 -0.5610616463 -0.2906237096 1.3140784377 0 -0.0446453634 -0.6557704722 -0.9050571964 0 -2.2064528642 -1.2211052377 -0.0494306981 0 -2.4335432384 -2.0047380972 -0.5547786679 0 1.1776095077 -0.1107313741 2.4042599625 0 -0.4098538131 3.138964334 -0.0025663417 0 2.8578751285 -0.3750909128 -1.076969427 0 -1.1591561509 1.5826101299 -2.4839632305 0 -0.6538006846 2.2729876106 -2.0007522448 0 2.0446076809 1.1492665698 -0.1224742809 0 2.2240251884 0.9007734406 0.8109865326 0 -0.7750797966 0.7541811009 -2.1657958579 0 1.2145045737 0.6836488692 -0.3095729871 0 0.2065438719 3.3027508329 -0.7476119594 0 1.0136067455 2.8193798347 -0.5048832927 0 2.1426513792 -0.0507139351 2.3877892692 0 2.4152573432 -0.9428264514 2.0834163372 0 2.8160515532 -1.2958827434 -1.3966208912 0 1.8755919062 -1.3982029714 -1.5963273444 0 -1.657304833 2.4366152841 1.1733673888 0 -1.2836865409 1.5881125507 1.4487405613 0 -2.3850157766 2.1665280941 0.5712752521 0 -3.360043595 1.3052564586 -0.7308448825 0 -3.1355983429 0.3922580151 -0.4766767006 0 -2.7478251128 1.4825240753 -1.473531411 0 2.5422496867 -2.5317945135 1.1469530483 0 2.8116437064 -2.2194488625 0.2606570679 0 1.5979571712 -2.7204654517 1.0358941884