Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization basicity/ CONF58 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.326,-.562,-.1189;.1,-.8838,1.2213;-.9409,-.296,-.7262;1.1138,.5771,-.2143;.9769,-1.6469,-.8465;-2.0187,.8692,-.2474;2.3185,-1.7364,-1.1462;3.8219,.6007,.2052;-1.6119,2.0549,2.9135;-5.5838,1.2401,.3265;3.3601,-1.814,-1.3696;3.4729,-1.6906,-2.324;-2.6347,1.5072,.1864;-2.4497,1.4278,1.204;3.8558,-1.0361,-.891;-3.61,1.215,-.0167;-2.0894,1.2651,2.6285;-1.4296,.5602,2.6496;4.5236,.0468,-.1588;4.9751,.6131,-.7968;-4.9962,.8122,-.3093;-5.2525,1.1777,-1.1653;.5819,-2.514,-.6958; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141937/Gau-10243.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141937/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF58 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 (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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3967 1.4298 1.3883 1.4595 1.6579 1.3775 0.9646 0.9872 1.0681 0.9653 0.966 0.9658 0.9689 1.0392 1.0373 1.0382 1.4784 1.4678 1.4729 0.9658 0.9651 0.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.8832 110.289 112.2868 108.7215 108.7692 108.8172 125.7414 126.2396 114.0569 111.9826 108.0762 108.3318 107.6248 105.6803 108.5612 109.7466 108.347 104.6298 105.5426 106.3042 104.6335 108.4236 108.7076 104.7401 108.8077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 23 18 8 1 1 23 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.8299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0843 175.7148 178.3405 180.4041 181.8437 179.3111 179.3953 177.9277 180.3287 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 58.8381 -60.7702 -179.1207 -99.8098 46.8535 140.8634 -72.4733 22.5732 169.2365 -33.8322 -149.2512 -109.9992 6.5267 103.0497 -140.4245 -7.9843 -120.1869 108.8867 -3.3159 107.474 -3.3876 -136.1447 112.9937 161.8327 -84.7568 46.6094 160.0199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 641.0620992086 23 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= 298 RedAO= T EigKep= 3.14D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 89 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00046 0.00108 0.00122 0.00207 0.00319 0.00392 0.00603 0.00766 0.01777 0.02072 0.02181 0.02463 0.02721 0.03080 0.03184 0.03411 0.03543 0.04226 0.04924 0.05123 0.05291 0.05821 0.06416 0.07280 0.07867 0.08231 0.08688 0.09740 0.10292 0.10904 0.11099 0.11759 0.12497 0.13120 0.14069 0.14748 0.15290 0.15813 0.15909 0.16243 0.16980 0.20425 0.23060 0.24439 0.30212 0.30941 0.35199 0.39718 0.40226 0.41798 0.44329 0.46263 0.49585 0.50741 0.53431 0.54189 0.54281 0.54462 0.54920 0.55515 0.78388 1.18210 -1.08564207e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.68939 2.71282 2.66960 2.73291 3.22991 2.72766 1.82528 1.86397 1.98994 1.83903 1.82703 1.82785 1.83391 1.95818 1.95449 1.94270 2.85398 2.84321 2.87905 1.84120 1.82746 1.82789 1.87755 1.89960 1.96107 1.89038 1.92974 1.90398 2.06034 2.08068 1.96955 1.95173 1.89984 1.84461 1.89419 1.83611 1.89983 1.92571 1.93873 1.84255 1.76639 1.74937 1.84335 1.94641 1.94439 1.83691 1.93269 2.89311 3.04942 2.99687 2.97196 3.13864 3.12046 3.12416 3.16770 3.10285 3.14698 1.04622 -1.00439 -3.08969 -1.35909 0.98409 2.82613 -1.11388 0.74905 3.09223 -0.51875 -2.53391 -2.30569 -0.28738 1.63491 -2.62997 -0.12479 -2.05379 1.89137 -0.03763 1.99010 0.06233 -2.27650 2.07891 2.88623 -1.35864 0.87973 2.91805 0.00004 -0.00005 -0.00012 -0.00011 0.00005 -0.00006 -0.00000 -0.00001 -0.00005 -0.00011 -0.00001 -0.00004 -0.00002 -0.00012 -0.00009 -0.00006 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00004 0.00004 0.00002 -0.00006 0.00003 -0.00003 0.00000 0.00008 -0.00004 0.00000 0.00003 0.00003 -0.00003 -0.00002 0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00012 -0.00005 -0.00001 0.00001 -0.00003 -0.00003 -0.00007 -0.00013 0.00004 -0.00001 0.00010 0.00004 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00010 0.00004 -0.00005 -0.00006 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 2.68939 2.71282 2.66960 2.73291 3.22991 2.72767 1.82528 1.86397 1.98993 1.83903 1.82703 1.82785 1.83391 1.95818 1.95449 1.94270 2.85399 2.84320 2.87906 1.84120 1.82746 1.82789 1.87755 1.89960 1.96107 1.89038 1.92974 1.90398 2.06033 2.08068 1.96955 1.95173 1.89984 1.84461 1.89419 1.83611 1.89983 1.92571 1.93873 1.84255 1.76639 1.74936 1.84335 1.94642 1.94439 1.83691 1.93269 2.89312 3.04942 2.99687 2.97195 3.13864 3.12047 3.12417 3.16771 3.10285 3.14699 1.04624 -1.00436 -3.08966 -1.35907 0.98411 2.82615 -1.11386 0.74907 3.09225 -0.51874 -2.53389 -2.30572 -0.28742 1.63488 -2.63001 -0.12479 -2.05379 1.89137 -0.03763 1.99010 0.06233 -2.27651 2.07891 2.88621 -1.35865 0.87973 2.91805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000047 0.000098 0.000030 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.931920e-09 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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4232 1.4356 1.4127 1.4462 1.7092 1.4434 0.9659 0.9864 1.053 0.9732 0.9668 0.9673 0.9705 1.0362 1.0343 1.028 1.5103 1.5046 1.5235 0.9743 0.9671 0.9673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.5758 108.8391 112.361 108.3107 110.5657 109.0898 118.0489 119.2143 112.847 111.826 108.853 105.6884 108.5291 105.2014 108.8524 110.3352 111.081 105.5702 101.2066 100.2314 105.616 111.5213 111.4052 105.2473 110.7348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 18 8 1 1 23 18 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 165.763 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 174.7187 171.7081 170.2806 179.8311 178.7891 179.0011 181.4956 177.7801 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 59.9438 -57.5473 -177.0262 -77.8702 56.3843 161.9251 -63.8204 42.9173 177.1717 -29.7224 -145.1821 -132.1061 -16.4659 93.6734 -150.6864 -7.1499 -117.6735 108.3677 -2.1559 114.0244 3.5715 -130.4341 119.113 165.3685 -77.8445 50.405 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187816240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3259,-.562,-.1189;.1,-.8838,1.2213;-.9409,-.296,-.7262;1.1138,.5771,-.2143;.9769,-1.6469,-.8465;-2.0187,.8692,-.2474;2.3185,-1.7364,-1.1462;3.8219,.6007,.2052;-1.6119,2.0549,2.9135;-5.5838,1.2401,.3265;3.3601,-1.814,-1.3696;3.4729,-1.6906,-2.324;-2.6347,1.5072,.1864;-2.4497,1.4277,1.204;3.8557,-1.0361,-.891;-3.61,1.215,-.0167;-2.0894,1.2651,2.6285;-1.4295,.5602,2.6496;4.5236,.0468,-.1589;4.9751,.6131,-.7968;-4.9962,.8122,-.3093;-5.2525,1.1777,-1.1653;.5819,-2.514,-.6958; 0.000000 1.396707 0.000000 1.429828 2.285105 0.000000 1.388285 2.285358 2.290414 0.000000 1.459503 2.372153 2.348928 2.316157 0.000000 2.749976 3.117571 1.657892 3.146277 3.957728 0.000000 2.530787 3.354676 3.588156 2.769890 1.377546 5.138933 0.000000 3.698441 4.133830 4.935116 2.740473 3.775132 5.864248 3.090137 0.000000 4.449576 3.798697 4.384491 4.404086 5.877299 3.400346 6.804656 6.243010 0.000000 6.194494 6.133351 5.002484 6.752071 7.263233 3.630031 8.571797 9.428208 4.809616 0.000000 3.512474 4.266834 4.606133 3.478175 2.445585 6.114743 1.068079 2.919593 7.617950 9.601969 0.000000 4.004893 4.959449 4.896859 3.893392 2.900799 6.404869 1.649789 3.430541 8.204532 9.881218 0.968918 0.000000 3.624930 3.777119 2.636869 3.882863 4.904976 0.987207 6.068838 6.519897 2.963630 2.964559 7.027665 7.336880 0.000000 3.662429 3.441618 2.995521 3.928555 5.039806 1.613734 6.186370 6.404238 2.004410 3.260040 7.133400 7.566198 1.037316 0.000000 3.644219 4.311671 4.856194 3.252478 2.943246 6.209164 1.708464 1.970262 7.343243 9.786185 1.039171 1.621236 7.053693 7.086474 0.000000 4.319685 4.438675 3.148076 4.770725 5.469793 1.644640 6.718136 7.460477 3.644674 2.003674 7.719215 7.995781 1.038165 1.697498 7.846567 0.000000 4.089045 3.375113 3.874225 4.337627 5.473337 2.903856 6.533532 6.423152 0.965959 4.184578 7.427099 8.012597 2.513945 1.478367 7.281953 3.051519 0.000000 3.464962 2.542599 3.516806 3.830253 4.783861 2.972461 5.807831 5.792610 1.528747 4.808059 6.688139 7.337342 2.901209 1.970652 6.558846 3.506092 0.965783 0.000000 4.241730 4.726390 5.504511 3.451222 3.989999 6.594381 3.002865 0.965302 7.149537 10.189197 2.506388 2.968170 7.313866 7.238175 1.467844 8.218238 7.279089 6.602347 0.000000 4.843020 5.484498 5.985829 3.905158 4.592959 7.020031 3.563694 1.527755 7.696315 10.637025 2.971021 3.145752 7.724936 7.732686 1.995373 8.641409 7.878117 7.273241 0.965139 0.000000 5.499975 5.584833 4.224600 6.115233 6.481797 2.978652 7.791038 8.835578 4.835670 0.965779 8.823139 9.058025 2.511055 3.025436 9.061520 1.472913 4.157506 4.641087 9.551663 9.985170 0.000000 5.936343 6.212460 4.577582 6.464856 6.847283 3.375612 8.112448 9.195358 5.537066 1.529438 9.119623 9.257499 2.964498 3.678464 9.377400 2.004576 4.940147 5.435959 9.892563 10.249757 0.965400 0.000000 2.051463 2.562235 2.690613 3.173231 0.964634 4.290734 1.955244 4.583700 6.222091 7.290764 2.943112 3.418533 5.224427 5.323266 3.597225 5.651423 5.698084 4.968762 4.730979 5.393357 6.506009 6.920196 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5304,-.2744,.291;.1706,.584,1.3324;-.6378,-.997,-.106;.994,.4549,-.7956;1.5596,-1.2288,.691;-2.0505,-.3267,-.6568;2.9081,-1.1306,.427;3.4859,1.5881,-.9234;-2.5206,2.958,.0866;-5.6308,-.7004,-.1885;3.9555,-1.0509,.2338;4.1941,-1.7298,-.4151;-2.8781,.1721,-.8592;-2.8565,1.0106,-.2488;4.1384,-.124,-.199;-3.6917,-.4225,-.6097;-2.7164,2.1873,.6351;-1.9078,2.0362,1.141;4.3607,1.2133,-.7618;4.7494,1.1141,-1.6396;-4.8508,-1.2644,-.2676;-5.0433,-1.8468,-1.0131;1.3877,-1.6615,1.5358; 1.5752855 0.3328871 0.3059667 -24.65303 -24.64450 -24.64318 -19.18625 -19.18420 -19.15965 -19.15953 -19.15871 -19.13425 -6.85752 -1.20696 -1.16320 -1.15870 -1.09040 -1.08997 -1.04985 -1.04737 -1.04250 -1.01959 -0.59927 -0.58672 -0.58584 -0.58236 -0.57386 -0.55821 -0.55792 -0.55781 -0.53549 -0.51008 -0.50264 -0.45656 -0.44915 -0.42983 -0.42663 -0.42236 -0.42065 -0.41352 -0.39929 -0.39701 -0.38933 -0.37393 -0.36787 -0.36098 -0.35399 -0.35109 -0.33477 -0.00903 0.00724 0.02093 0.02810 0.04584 0.06164 0.07686 0.09356 0.10685 0.10951 0.12203 0.12409 0.13050 0.13812 0.13982 0.14132 0.15011 0.15426 0.16519 0.17174 0.17449 0.18191 0.18599 0.18686 0.19579 0.19839 0.20356 0.21517 0.22153 0.23179 0.23561 0.24553 0.25152 0.25573 0.26475 0.27360 0.27582 0.28309 0.28832 0.29488 0.30252 0.30786 0.31824 0.32636 0.33939 0.34865 0.35445 0.36392 0.36965 0.38085 0.40703 0.42483 0.43419 0.44461 0.46742 0.47362 0.48032 0.48678 0.49550 0.50132 0.51265 0.51536 0.52531 0.53485 0.53947 0.54473 0.58906 0.59324 0.60517 0.62469 0.63966 0.65900 0.66218 0.75533 0.88042 0.89351 0.91002 0.91225 0.92268 0.93662 0.94758 0.95986 0.97707 0.98767 1.00021 1.00853 1.01066 1.02045 1.02853 1.05328 1.07494 1.08273 1.09858 1.14974 1.16559 1.17552 1.21866 1.24560 1.25306 1.26135 1.26928 1.29006 1.29282 1.32230 1.33200 1.34314 1.35648 1.36368 1.38465 1.39663 1.40723 1.41564 1.42230 1.43425 1.44416 1.45227 1.46143 1.47299 1.47927 1.49125 1.49626 1.54920 1.57694 1.59808 1.61753 1.62706 1.63755 1.64695 1.66403 1.70683 1.73696 1.75197 1.80396 1.83458 1.87177 1.88947 1.91637 1.94180 1.95648 1.96136 1.97640 1.98995 2.00421 2.02361 2.03221 2.05052 2.07240 2.11880 2.13467 2.22955 2.25538 2.28050 2.30158 2.33678 2.33888 2.39167 2.46681 2.55516 2.56756 2.57979 2.58564 2.60264 2.61628 2.64997 2.66173 2.72905 2.76660 2.78966 2.79661 2.82333 3.09241 3.09622 3.11840 3.12159 3.14489 3.15857 3.18413 3.19665 3.25665 3.25980 3.27336 3.27780 3.28334 3.28525 3.29809 3.30503 3.45993 3.49741 3.53680 3.63969 3.64413 3.71164 3.77111 3.78906 3.79909 3.81596 3.81607 3.82391 3.82830 3.84615 3.86008 3.86266 3.86846 3.87730 3.88405 3.91252 3.91487 3.97565 3.99493 4.09789 4.23617 4.25911 4.38814 4.64614 4.66265 4.93756 4.94380 4.95213 5.00501 5.07242 5.10507 5.26699 5.32550 5.36353 5.37731 5.52543 5.57662 5.57840 5.58198 5.68605 5.72140 5.80267 5.87628 6.28079 6.30615 6.35653 6.39926 6.43375 6.43671 6.52811 6.57608 6.64455 14.55796 49.82931 49.84287 49.86253 49.88407 49.89420 49.92896 66.82738 66.82964 66.83558 1-A. -1.8019 -0.5149 -4.8301 5.1809 41.4690 -40.1350 -54.0321 -5.9189 -4.0384 -1.8182 59.0350 -22.5690 -36.4661 -5.9189 -4.0384 -1.8182 -140.0018 21.6145 -7.6883 -8.9880 -73.0468 -145.2815 22.5555 -7.2410 -12.8843 -25.8643 -670.7269 -379.5633 -212.4333 130.0687 -82.1009 -83.9424 -4.9362 -38.0854 -16.7167 -418.6140 -410.3862 -98.2660 53.0323 28.6458 41.9408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2294,-.6903,-.4727;.0074,-.9605,.9069;-1.0526,-.4908,-1.0871;.9689,.5077,-.5897;.949,-1.7567,-1.1333;-2.0345,.7806,-.5035;2.3765,-1.8634,-.9484;2.764,.7627,.0384;-.8014,1.7973,2.5604;-5.4233,1.5603,.7625;3.4134,-1.8555,-.7647;3.882,-1.9638,-1.6076;-2.4695,1.4812,.0377;-2.0713,1.3774,.9865;3.6243,-.913,-.3893;-3.4825,1.307,.0543;-1.3667,1.063,2.2849;-.7583,.3557,2.0037;3.675,.4662,.2097;4.242,1.0562,-.3057;-4.9834,1.046,.0715;-5.3905,1.3335,-.7576;.5109,-2.6134,-1.0486; 0.000000 1.423162 0.000000 1.435564 2.306534 0.000000 1.412690 2.306404 2.308856 0.000000 1.446195 2.383881 2.368737 2.328844 0.000000 2.699950 3.031460 1.709194 3.016944 3.966844 0.000000 2.492510 3.141666 3.696218 2.780694 1.443415 5.161952 0.000000 2.965918 3.364901 4.171885 1.918868 3.318821 4.829033 2.831981 0.000000 4.055900 3.315655 4.313145 3.836657 5.416494 3.455677 5.984278 4.488147 0.000000 6.208391 5.988952 5.170266 6.617878 7.429875 3.700673 8.688295 8.257910 4.964926 0.000000 3.403057 3.898219 4.680949 3.404577 2.493768 6.057784 1.053029 2.814539 6.493382 9.596227 0.000000 4.031292 4.726717 5.175972 3.953565 2.978333 6.614793 1.646548 3.375287 7.311105 10.228665 0.970463 0.000000 3.501424 3.585002 2.676147 3.628166 4.851949 0.986369 5.970147 5.282617 3.040845 3.042486 6.810722 7.410556 0.000000 3.420176 3.129307 2.971183 3.533152 4.841292 1.605507 5.833467 4.965582 2.065440 3.364483 6.603022 7.303026 1.034274 0.000000 3.403225 3.842454 4.747477 3.018260 2.902189 5.907896 1.665158 1.931559 5.969387 9.450047 1.036224 1.629325 6.561175 6.291136 0.000000 4.247984 4.248261 3.231059 4.568203 5.516810 1.638628 6.736868 6.270243 3.702604 2.081436 7.630598 8.227775 1.028034 1.692801 7.458708 0.000000 3.636698 2.807369 3.726030 3.745158 4.999698 2.881078 5.747124 4.711692 0.966825 4.361267 6.377065 7.201498 2.537902 1.510262 5.997177 3.084064 0.000000 2.863999 1.876676 3.218191 3.119624 4.149523 2.845225 4.844286 4.054054 1.545882 4.975277 5.473336 6.320983 2.839038 1.949910 5.152098 3.482274 0.974320 0.000000 3.698011 3.996607 4.994767 2.822013 3.765137 5.762412 2.907635 0.973172 5.228362 9.180500 2.531504 3.041425 6.230120 5.869683 1.504560 7.208396 5.484649 4.783859 0.000000 4.379394 4.844502 5.571046 3.330891 4.409245 6.285617 3.523801 1.545613 5.848048 9.737203 3.061962 3.308293 6.733680 6.452154 2.065527 7.736959 6.178088 5.552252 0.967050 0.000000 5.521278 5.443539 4.376729 6.013045 6.670861 3.016187 7.979585 7.752710 4.924296 0.967256 8.923266 9.511786 2.551555 3.070471 8.839868 1.523530 4.240283 4.696969 8.678909 9.233130 0.000000 5.979968 6.096684 4.717422 6.414950 7.062536 3.410729 8.401365 8.213137 5.681907 1.537308 9.363654 9.877932 3.030927 3.749813 9.297790 2.073708 5.051768 5.480657 9.158093 9.647061 0.967279 0.000000 2.027107 2.609505 2.636510 3.187704 0.965894 4.277312 2.013227 4.201889 5.848178 7.477619 3.013195 3.478345 5.179619 5.170627 3.608217 5.703803 5.305939 4.443372 4.591167 5.285727 6.695777 7.105539 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5443,-.6245,.1052;.2308,.1174,1.2784;-.648,-1.3108,-.3053;.913,.2759,-.9191;1.6227,-1.5639,.3199;-2.0244,-.3722,-.6873;2.9825,-1.0807,.3495;2.458,1.4133,-.8855;-1.5535,2.8172,.5567;-5.6294,.0285,.0465;3.9389,-.6401,.3444;4.5253,-1.1702,-.2186;-2.7112,.3322,-.7589;-2.4284,1.057,-.0775;3.816,.2913,-.093;-3.6231,-.0655,-.4997;-1.84,1.9856,.9581;-1.0212,1.5128,1.1931;3.385,1.6135,-.6672;3.8191,1.7914,-1.5128;-4.9723,-.6618,-.1188;-5.3326,-1.1868,-.847;1.4448,-2.1804,1.042; 1.6060263 0.3844347 0.3493323 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.91D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 -7.08930365e-01 -2.02580017e-01 -1.90030704e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.002552001 -0.006450120 -0.004102925 -0.002445063 -0.002008766 0.009224857 -0.007823770 0.001535283 -0.004439166 0.006732950 0.007712815 -0.001209808 -0.000627030 -0.001513169 -0.000372690 0.000554461 -0.000284730 0.000476437 -0.000704841 0.000289485 0.000789294 -0.002764080 0.001561955 0.002018417 0.000293877 0.001904836 0.001258672 -0.001588067 0.000299289 0.001894433 0.001875740 -0.000374101 -0.000701648 0.000243500 -0.000472064 -0.001123792 -0.000242574 0.000103226 -0.000462563 -0.000314350 0.000370601 -0.002369913 -0.000676432 -0.001695066 -0.000697327 0.002684412 0.000711936 0.000741169 -0.000977936 0.000847278 0.001781676 0.002369696 -0.003592310 -0.000281383 0.001373162 0.000079335 0.001222385 0.002359364 0.001427812 -0.001563318 -0.001309649 -0.001035500 -0.000001830 -0.000742160 0.000118772 -0.002661320 -0.000823212 0.000463204 0.000580340 0.009224857 0.002560495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016923086149 -784.016928073670 -0.000004987521 -784.016928100898 -0.000000027228 -784.016928116162 -0.000000015263 -784.016928117411 -0.000000001249 -784.016928117445 -0.000000000035 -784.016928117 6 7.814092425949e+02 -3.171190688778e+03 9.434041801918e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT34947.800S Wed Jun 28 21:25:32 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.078683 -0.435553 -0.491496 -0.470550 -0.891774 0.388331 0.622862 0.341245 0.335932 0.343072 -0.647488 0.364127 -0.657192 0.525032 0.547368 0.556501 -0.616729 0.344028 -0.611829 0.334257 -0.633745 0.344131 0.330787 1.00000 -24.65800 -24.65485 -24.65280 -19.19622 -19.19290 -19.15657 -19.15329 -19.15146 -19.13841 -6.86834 -1.21013 -1.16780 -1.16464 -1.09761 -1.09582 -1.04341 -1.04020 -1.03685 -1.02416 -0.60035 -0.59615 -0.59077 -0.58189 -0.58086 -0.55811 -0.55530 -0.55403 -0.53832 -0.51245 -0.50685 -0.45625 -0.44929 -0.43483 -0.42593 -0.42530 -0.42187 -0.41599 -0.40336 -0.40065 -0.39680 -0.38182 -0.37486 -0.35773 -0.35069 -0.34783 -0.33974 -0.00863 0.01030 0.02064 0.03140 0.04482 0.06636 0.08185 0.09525 0.10730 0.11212 0.12098 0.12728 0.13468 0.13858 0.14792 0.15072 0.15419 0.15674 0.16268 0.16743 0.17394 0.18143 0.18860 0.18942 0.19413 0.20613 0.20990 0.21630 0.22122 0.22982 0.23521 0.24894 0.25701 0.25987 0.26479 0.26744 0.27298 0.28246 0.28927 0.29857 0.30118 0.30972 0.31687 0.33113 0.33755 0.34448 0.35185 0.36225 0.37626 0.38991 0.40538 0.44308 0.45629 0.45940 0.47128 0.48260 0.48814 0.49325 0.50281 0.50366 0.51236 0.51783 0.52343 0.53128 0.54253 0.54569 0.56864 0.60107 0.60254 0.64263 0.64652 0.66115 0.67447 0.74924 0.89376 0.90974 0.91377 0.91635 0.93267 0.94193 0.95412 0.96933 0.97391 0.98833 1.00691 1.01257 1.03207 1.03981 1.04698 1.06565 1.07072 1.08410 1.10488 1.16088 1.17428 1.18561 1.19766 1.24534 1.25585 1.26534 1.27584 1.28659 1.29704 1.30204 1.32243 1.34247 1.35937 1.36951 1.37760 1.38160 1.39289 1.40627 1.42454 1.43207 1.43926 1.45046 1.45728 1.46658 1.47672 1.49045 1.51683 1.53493 1.57617 1.59395 1.60053 1.61445 1.63316 1.64193 1.68511 1.70017 1.75569 1.76188 1.80463 1.82433 1.84852 1.87974 1.91006 1.93541 1.96210 1.96944 1.98979 2.00207 2.01540 2.04849 2.05269 2.09412 2.11279 2.16859 2.18494 2.22196 2.24389 2.26182 2.29079 2.36356 2.38079 2.40176 2.43553 2.55578 2.56163 2.58051 2.61289 2.62384 2.64227 2.67487 2.69405 2.71627 2.75897 2.78043 2.78243 2.80265 3.09288 3.09882 3.11584 3.12448 3.13503 3.15694 3.17995 3.18338 3.22201 3.24744 3.25144 3.27668 3.28125 3.28321 3.31441 3.32313 3.47043 3.49643 3.51719 3.65442 3.65717 3.70900 3.76716 3.78812 3.80052 3.81062 3.81588 3.82188 3.82457 3.83799 3.84950 3.85810 3.86303 3.86897 3.89070 3.90672 3.91074 3.94710 3.95779 4.08335 4.20807 4.22188 4.35855 4.63976 4.64900 4.94476 4.94542 4.96019 5.01123 5.08576 5.09018 5.26505 5.33459 5.35270 5.36799 5.51729 5.57876 5.59449 5.60191 5.65397 5.67683 5.75413 5.77509 6.28769 6.31049 6.36606 6.40735 6.44317 6.48728 6.58226 6.58581 6.63687 14.52590 49.82306 49.83689 49.86511 49.88113 49.89219 49.92666 66.82167 66.82808 66.83871 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 B F F F O H H H H H O H O H H H O H O H O H H 1.006357 -0.447546 -0.459973 -0.460779 -0.796233 0.374674 0.574687 0.343136 0.335161 0.343514 -0.598534 0.370029 -0.620549 0.517962 0.532713 0.566233 -0.651832 0.348498 -0.638642 0.335306 -0.647924 0.343660 0.330083 1.00000 -2.09564865e-01 1.88938518e-01 -1.57212091e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5327 0.4802 -3.9959 4.0598 41.7402 -45.3379 -59.3671 -8.0832 -1.1375 -5.3899 62.7285 -24.3496 -38.3788 -8.0832 -1.1375 -5.3899 -128.9013 14.2860 -12.2836 5.6269 -39.9968 -107.4255 15.2253 -2.6546 -2.2146 -28.1198 16.3270 -413.7014 -225.1481 -50.4738 16.0406 -60.7083 -32.5875 -18.6663 -22.2644 -416.8198 -414.5704 -104.7933 12.0752 6.7898 47.2477 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0169281 7.156E-9 4.762E-5 37.0424429,-12.4125108,-24.6299321,-20.1486664,-12.0395899,9.695743 C01 [X(B1F3H13O6)] 0.0488371 1.3010752 -0.9252014 0.000058514 0.000064030 -0.000084339 0.000019127 -0.000062239 0.000044437 0.000067738 -0.000061608 0.000019190 -0.000056113 -0.000101319 0.000020492 0.000023989 0.000082460 0.000076284 -0.000026426 0.000025139 0.000013479 -0.000003644 0.000007167 -0.000004117 0.000104233 -0.000012630 0.000002959 -0.000017769 0.000006967 -0.000020158 -0.000003853 -0.000029357 -0.000058573 -0.000025119 0.000119850 0.000079580 0.000022659 -0.000020238 0.000058895 -0.000008182 -0.000041660 0.000032312 -0.000072417 -0.000017839 -0.000092466 -0.000033183 -0.000104286 -0.000050295 0.000068664 0.000021626 -0.000021875 0.000024161 0.000028819 0.000011035 -0.000013329 0.000056780 -0.000019844 -0.000069924 0.000065146 -0.000010795 -0.000034639 -0.000004688 0.000010865 -0.000033342 0.000012332 -0.000015951 0.000012856 -0.000037166 0.000014625 -0.000004002 0.000002715 -0.000005739 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2294,-.6903,-.4727;.0074,-.9605,.9069;-1.0526,-.4908,-1.0871;.9689,.5077,-.5897;.949,-1.7567,-1.1333;-2.0345,.7806,-.5035;2.3765,-1.8634,-.9484;2.764,.7627,.0384;-.8014,1.7973,2.5604;-5.4233,1.5603,.7625;3.4134,-1.8555,-.7647;3.882,-1.9638,-1.6076;-2.4695,1.4812,.0377;-2.0713,1.3774,.9865;3.6243,-.913,-.3893;-3.4825,1.307,.0543;-1.3667,1.063,2.2849;-.7583,.3557,2.0037;3.675,.4662,.2097;4.242,1.0562,-.3057;-4.9834,1.046,.0715;-5.3905,1.3335,-.7576;.5109,-2.6134,-1.0486; Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization basicity/ CONF58 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2294,-.6903,-.4727;.0074,-.9605,.9069;-1.0526,-.4908,-1.0871;.9689,.5077,-.5897;.949,-1.7567,-1.1333;-2.0345,.7806,-.5035;2.3765,-1.8634,-.9484;2.764,.7627,.0384;-.8014,1.7973,2.5604;-5.4233,1.5603,.7625;3.4134,-1.8555,-.7647;3.882,-1.9638,-1.6076;-2.4695,1.4812,.0377;-2.0713,1.3774,.9865;3.6243,-.913,-.3893;-3.4825,1.307,.0543;-1.3667,1.063,2.2849;-.7583,.3557,2.0037;3.675,.4662,.2097;4.242,1.0562,-.3057;-4.9834,1.046,.0715;-5.3905,1.3335,-.7576;.5109,-2.6134,-1.0486; Optimization basicity/ CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF58/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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4232 1.4356 1.4127 1.4462 1.7092 1.4434 0.9659 0.9864 1.053 0.9732 0.9668 0.9673 0.9705 1.0362 1.0343 1.028 1.5103 1.5046 1.5235 0.9743 0.9671 0.9673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.5758 108.8391 112.361 108.3107 110.5657 109.0898 118.0489 119.2143 112.847 111.826 108.853 105.6884 108.5291 105.2014 108.8524 110.3352 111.081 105.5702 101.2066 100.2314 105.616 111.5213 111.4052 105.2473 110.7348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 23 18 8 1 1 23 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7187 171.7081 170.2806 179.8311 178.7891 179.0011 181.4956 177.7801 180.3089 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 59.9438 -57.5473 -177.0262 -77.8702 56.3843 161.9251 -63.8204 42.9173 177.1717 -29.7224 -145.1821 -132.1061 -16.4659 93.6734 -150.6864 -7.1499 -117.6735 108.3677 -2.1559 114.0244 3.5715 -130.4341 119.113 165.3685 -77.8445 50.405 167.192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00587 0.00075 0.00113 0.00164 0.00244 0.00305 0.00454 0.00602 0.00664 0.01007 0.01193 0.01444 0.01757 0.01833 0.02069 0.02151 0.02284 0.02544 0.02688 0.02772 0.02851 0.03198 0.03381 0.03797 0.03949 0.04198 0.04321 0.04504 0.05001 0.05473 0.06020 0.07038 0.07199 0.07565 0.08055 0.08126 0.08405 0.08842 0.09081 0.09611 0.10609 0.13748 0.16535 0.18561 0.24678 0.25594 0.29539 0.31091 0.34220 0.34394 0.35718 0.38648 0.44072 0.48110 0.49088 0.50999 0.51960 0.52051 0.52174 0.52233 0.52378 0.75837 0.79094 Angle between quadratic step and forces= 74.24 degrees. 1 2 3 0.01872375 0.00015048 0.00000001 0.00006744 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.68939 2.71282 2.66960 2.73291 3.22991 2.72766 1.82528 1.86397 1.98994 1.83903 1.82703 1.82785 1.83391 1.95818 1.95449 1.94270 2.85398 2.84321 2.87905 1.84120 1.82746 1.82789 1.87755 1.89960 1.96107 1.89038 1.92974 1.90398 2.06034 2.08068 1.96955 1.95173 1.89984 1.84461 1.89419 1.83611 1.89983 1.92571 1.93873 1.84255 1.76639 1.74937 1.84335 1.94641 1.94439 1.83691 1.93269 2.89311 3.04942 2.99687 2.97196 3.13864 3.12046 3.12416 3.16770 3.10285 3.14698 1.04622 -1.00439 -3.08969 -1.35909 0.98409 2.82613 -1.11388 0.74905 3.09223 -0.51875 -2.53391 -2.30569 -0.28738 1.63491 -2.62997 -0.12479 -2.05379 1.89137 -0.03763 1.99010 0.06233 -2.27650 2.07891 2.88623 -1.35864 0.87973 2.91805 0.00004 -0.00005 -0.00012 -0.00012 0.00005 -0.00006 -0.00000 -0.00001 -0.00005 -0.00011 -0.00001 -0.00004 -0.00002 -0.00012 -0.00009 -0.00006 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00004 0.00004 0.00002 -0.00006 0.00003 -0.00003 0.00000 0.00008 -0.00004 0.00000 0.00003 0.00003 -0.00003 -0.00002 0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00012 -0.00005 -0.00001 0.00001 -0.00003 -0.00003 -0.00007 -0.00013 0.00004 -0.00001 0.00010 0.00004 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00010 0.00004 -0.00005 -0.00006 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 -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 0.00024 -0.00045 -0.00022 -0.00029 0.00143 -0.00370 0.00001 -0.00015 0.00118 -0.00023 -0.00003 -0.00007 -0.00002 -0.00138 -0.00059 -0.00027 0.00186 0.00402 0.00052 -0.00016 -0.00008 -0.00006 -0.00039 -0.00037 0.00027 0.00051 0.00001 -0.00002 -0.00606 -0.00057 0.00016 0.00032 0.00036 -0.00036 -0.00024 0.00031 -0.00028 0.00138 -0.00009 0.00029 0.00141 -0.00032 -0.00031 -0.00031 0.00125 -0.00010 0.00000 -0.00046 -0.00039 0.00085 -0.00083 -0.00208 -0.00174 0.00066 -0.00264 0.00027 0.00102 0.01122 0.01159 0.01130 0.01200 0.01206 0.01231 0.01238 0.01170 0.01176 0.00741 0.00536 -0.01686 -0.01731 -0.01753 -0.01798 0.00898 0.00982 0.00915 0.01000 0.00306 0.00209 0.00428 0.00331 0.00521 0.00627 0.00469 0.00575 0.00024 -0.00045 -0.00022 -0.00029 0.00143 -0.00370 0.00001 -0.00015 0.00118 -0.00023 -0.00003 -0.00007 -0.00002 -0.00138 -0.00059 -0.00027 0.00186 0.00402 0.00052 -0.00016 -0.00008 -0.00006 -0.00039 -0.00037 0.00027 0.00051 0.00001 -0.00002 -0.00606 -0.00057 0.00016 0.00032 0.00036 -0.00036 -0.00024 0.00031 -0.00028 0.00138 -0.00009 0.00029 0.00141 -0.00032 -0.00031 -0.00031 0.00125 -0.00010 0.00000 -0.00046 -0.00039 0.00085 -0.00083 -0.00208 -0.00174 0.00066 -0.00264 0.00027 0.00102 0.01122 0.01159 0.01130 0.01200 0.01206 0.01231 0.01238 0.01170 0.01176 0.00741 0.00536 -0.01686 -0.01731 -0.01753 -0.01798 0.00898 0.00982 0.00915 0.01000 0.00306 0.00209 0.00428 0.00331 0.00521 0.00627 0.00469 0.00575 2.68963 2.71237 2.66937 2.73262 3.23134 2.72396 1.82529 1.86382 1.99111 1.83879 1.82700 1.82778 1.83389 1.95680 1.95391 1.94243 2.85584 2.84722 2.87958 1.84104 1.82738 1.82783 1.87716 1.89923 1.96134 1.89089 1.92974 1.90395 2.05428 2.08011 1.96971 1.95206 1.90020 1.84425 1.89394 1.83642 1.89955 1.92709 1.93864 1.84284 1.76780 1.74905 1.84304 1.94610 1.94564 1.83681 1.93269 2.89265 3.04903 2.99772 2.97113 3.13656 3.11872 3.12481 3.16505 3.10312 3.14801 1.05744 -0.99280 -3.07839 -1.34709 0.99615 2.83844 -1.10150 0.76074 3.10399 -0.51134 -2.52854 -2.32255 -0.30469 1.61737 -2.64795 -0.11581 -2.04397 1.90052 -0.02763 1.99316 0.06443 -2.27222 2.08223 2.89143 -1.35238 0.88443 2.92380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000047 0.061260 0.018668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.675273e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.3689450544 23 23 23 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) -0.0203563246 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.423162 0.000000 1.435564 2.306534 0.000000 1.412690 2.306404 2.308856 0.000000 1.446195 2.383881 2.368737 2.328844 0.000000 2.699950 3.031460 1.709194 3.016944 3.966844 0.000000 2.492510 3.141666 3.696218 2.780694 1.443415 5.161952 0.000000 2.965918 3.364901 4.171885 1.918868 3.318821 4.829033 2.831981 0.000000 4.055900 3.315655 4.313145 3.836657 5.416494 3.455677 5.984278 4.488147 0.000000 6.208391 5.988952 5.170266 6.617878 7.429875 3.700673 8.688295 8.257910 4.964926 0.000000 3.403057 3.898219 4.680949 3.404577 2.493768 6.057784 1.053029 2.814539 6.493382 9.596227 0.000000 4.031292 4.726717 5.175972 3.953565 2.978333 6.614793 1.646548 3.375287 7.311105 10.228665 0.970463 0.000000 3.501424 3.585002 2.676147 3.628166 4.851949 0.986369 5.970147 5.282617 3.040845 3.042486 6.810722 7.410556 0.000000 3.420176 3.129307 2.971183 3.533152 4.841292 1.605507 5.833467 4.965582 2.065440 3.364483 6.603022 7.303026 1.034274 0.000000 3.403225 3.842454 4.747477 3.018260 2.902189 5.907896 1.665158 1.931559 5.969387 9.450047 1.036224 1.629325 6.561175 6.291136 0.000000 4.247984 4.248261 3.231059 4.568203 5.516810 1.638628 6.736868 6.270243 3.702604 2.081436 7.630598 8.227775 1.028034 1.692801 7.458708 0.000000 3.636698 2.807369 3.726030 3.745158 4.999698 2.881078 5.747124 4.711692 0.966825 4.361267 6.377065 7.201498 2.537902 1.510262 5.997177 3.084064 0.000000 2.863999 1.876676 3.218191 3.119624 4.149523 2.845225 4.844286 4.054054 1.545882 4.975277 5.473336 6.320983 2.839038 1.949910 5.152098 3.482274 0.974320 0.000000 3.698011 3.996607 4.994767 2.822013 3.765137 5.762412 2.907635 0.973172 5.228362 9.180500 2.531504 3.041425 6.230120 5.869683 1.504560 7.208396 5.484649 4.783859 0.000000 4.379394 4.844502 5.571046 3.330891 4.409245 6.285617 3.523801 1.545613 5.848048 9.737203 3.061962 3.308293 6.733680 6.452154 2.065527 7.736959 6.178088 5.552252 0.967050 0.000000 5.521278 5.443539 4.376729 6.013045 6.670861 3.016187 7.979585 7.752710 4.924296 0.967256 8.923266 9.511786 2.551555 3.070471 8.839868 1.523530 4.240283 4.696969 8.678909 9.233130 0.000000 5.979968 6.096684 4.717422 6.414950 7.062536 3.410729 8.401365 8.213137 5.681907 1.537308 9.363654 9.877932 3.030927 3.749813 9.297790 2.073708 5.051768 5.480657 9.158093 9.647061 0.967279 0.000000 2.027107 2.609505 2.636510 3.187704 0.965894 4.277312 2.013227 4.201889 5.848178 7.477619 3.013195 3.478345 5.179619 5.170627 3.608217 5.703803 5.305939 4.443372 4.591167 5.285727 6.695777 7.105539 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5443,-.6245,.1052;.2308,.1174,1.2784;-.648,-1.3108,-.3053;.913,.2759,-.9191;1.6227,-1.5639,.3199;-2.0244,-.3722,-.6873;2.9825,-1.0807,.3495;2.458,1.4133,-.8855;-1.5535,2.8172,.5567;-5.6294,.0285,.0465;3.9389,-.6401,.3444;4.5253,-1.1702,-.2186;-2.7112,.3322,-.7589;-2.4284,1.057,-.0775;3.816,.2913,-.093;-3.6231,-.0655,-.4997;-1.84,1.9856,.9581;-1.0212,1.5128,1.1931;3.385,1.6135,-.6672;3.8191,1.7914,-1.5128;-4.9723,-.6618,-.1188;-5.3326,-1.1868,-.847;1.4448,-2.1804,1.042; 1.6060263 0.3844347 0.3493323 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= 298 RedAO= T EigKep= 2.91D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016928117457 -784.016928117 1 7.814092361974e+02 -3.171190715851e+03 9.434042136628e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.94D+01 9.21D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.96D+00 1.57D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.77D-02 1.65D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.73D-05 6.85D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.29D-08 2.63D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.11D-10 1.33D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.12D-13 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.887 1.569 79.815 -0.062 -0.704 71.320 78.567 1.203 76.099 -0.308 -0.788 69.069 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3579.700S Wed Jun 28 21:33:02 2023 -24.65800 -24.65485 -24.65280 -19.19622 -19.19290 -19.15657 -19.15329 -19.15146 -19.13841 -6.86834 -1.21012 -1.16780 -1.16464 -1.09761 -1.09582 -1.04341 -1.04020 -1.03685 -1.02416 -0.60035 -0.59615 -0.59077 -0.58189 -0.58086 -0.55811 -0.55530 -0.55403 -0.53832 -0.51245 -0.50685 -0.45625 -0.44929 -0.43483 -0.42593 -0.42530 -0.42187 -0.41599 -0.40336 -0.40065 -0.39680 -0.38182 -0.37486 -0.35773 -0.35069 -0.34783 -0.33974 -0.00863 0.01030 0.02064 0.03140 0.04482 0.06636 0.08185 0.09525 0.10730 0.11212 0.12098 0.12728 0.13468 0.13858 0.14792 0.15072 0.15419 0.15674 0.16268 0.16743 0.17394 0.18143 0.18860 0.18942 0.19413 0.20613 0.20990 0.21630 0.22122 0.22982 0.23521 0.24894 0.25701 0.25987 0.26479 0.26744 0.27298 0.28246 0.28927 0.29857 0.30118 0.30972 0.31687 0.33113 0.33755 0.34448 0.35185 0.36225 0.37626 0.38991 0.40538 0.44308 0.45629 0.45940 0.47128 0.48260 0.48814 0.49325 0.50281 0.50366 0.51236 0.51783 0.52343 0.53128 0.54253 0.54569 0.56864 0.60107 0.60254 0.64263 0.64652 0.66115 0.67447 0.74924 0.89376 0.90974 0.91377 0.91635 0.93267 0.94193 0.95412 0.96933 0.97391 0.98833 1.00691 1.01257 1.03207 1.03981 1.04698 1.06565 1.07072 1.08410 1.10488 1.16088 1.17428 1.18561 1.19766 1.24534 1.25585 1.26534 1.27584 1.28659 1.29704 1.30204 1.32243 1.34247 1.35937 1.36951 1.37760 1.38160 1.39289 1.40627 1.42454 1.43207 1.43926 1.45046 1.45728 1.46658 1.47672 1.49045 1.51683 1.53493 1.57617 1.59395 1.60053 1.61445 1.63316 1.64193 1.68511 1.70017 1.75569 1.76188 1.80463 1.82433 1.84852 1.87974 1.91006 1.93541 1.96210 1.96944 1.98979 2.00207 2.01540 2.04849 2.05269 2.09412 2.11279 2.16859 2.18495 2.22196 2.24389 2.26182 2.29079 2.36356 2.38079 2.40176 2.43553 2.55578 2.56163 2.58051 2.61289 2.62384 2.64227 2.67487 2.69405 2.71627 2.75897 2.78043 2.78243 2.80265 3.09288 3.09882 3.11584 3.12448 3.13503 3.15694 3.17995 3.18338 3.22201 3.24744 3.25144 3.27668 3.28125 3.28321 3.31441 3.32313 3.47043 3.49644 3.51719 3.65442 3.65717 3.70900 3.76716 3.78812 3.80052 3.81062 3.81588 3.82188 3.82457 3.83799 3.84950 3.85810 3.86303 3.86897 3.89070 3.90672 3.91074 3.94710 3.95779 4.08335 4.20807 4.22188 4.35855 4.63977 4.64900 4.94476 4.94542 4.96019 5.01123 5.08576 5.09018 5.26505 5.33459 5.35270 5.36799 5.51729 5.57876 5.59449 5.60191 5.65397 5.67683 5.75413 5.77509 6.28769 6.31049 6.36606 6.40735 6.44318 6.48728 6.58226 6.58581 6.63687 14.52590 49.82306 49.83689 49.86511 49.88113 49.89219 49.92666 66.82168 66.82808 66.83871 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 B F F F O H H H H H O H O H H H O H O H O H H 1.006358 -0.447546 -0.459973 -0.460780 -0.796233 0.374674 0.574687 0.343136 0.335161 0.343514 -0.598534 0.370029 -0.620549 0.517962 0.532713 0.566233 -0.651832 0.348498 -0.638642 0.335306 -0.647924 0.343660 0.330083 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.006358 -0.447546 -0.459973 -0.460780 -0.466150 0.878895 0.838319 0.031828 0.039800 0.039250 1.00000 -2.09564906e-01 1.88938716e-01 -1.57212125e+00 8.38872469e+01 1.56917051e+00 7.98152421e+01 -6.24514353e-02 -7.04140738e-01 7.13203215e+01 -31.4086 -0.0010 -0.0007 0.0003 9.2767 16.3767 23.8421 31.2765 34.2156 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0169281 2.432E-9 4.763E-5 0.1716429 0.1895101 -783.827418 -783.8264738 -783.8918725 37.0424432,-12.412512,-24.6299312,-20.1486669,-12.0395906,9.6957418 C01 [X(B1F3H13O6)] 0.0488371 1.3010755 -0.9252015 2.4112232 -0.178627 -0.084222 -0.1044865 2.3078511 0.0574148 -0.110243 0.0862957 2.3034748 -0.6631644 0.0594582 0.1849937 0.0560415 -0.6982328 0.0098643 0.2278746 -0.0120928 -1.3524134 -1.3688194 0.2869133 -0.1836708 0.2997762 -0.7591604 -0.0313151 -0.2052419 -0.0154038 -0.7199792 -0.9452666 -0.3027322 0.0138757 -0.361234 -1.081076 0.0362614 -0.00242 0.0142161 -0.5913264 -1.5117345 0.317336 0.0666721 0.3402388 -1.139643 -0.2434886 0.0690214 -0.261147 -0.9466172 0.6183403 -0.2518416 -0.1725245 -0.3033596 0.6949546 0.1413103 -0.2219578 0.1836689 0.5341704 1.895704 -0.0233164 0.1091485 0.0062001 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2294,-.6903,-.4727;.0074,-.9605,.9069;-1.0526,-.4908,-1.0871;.9689,.5077,-.5897;.949,-1.7567,-1.1333;-2.0345,.7806,-.5035;2.3765,-1.8634,-.9484;2.764,.7627,.0384;-.8014,1.7973,2.5604;-5.4233,1.5603,.7625;3.4134,-1.8555,-.7647;3.882,-1.9638,-1.6076;-2.4695,1.4812,.0377;-2.0713,1.3774,.9865;3.6243,-.913,-.3893;-3.4825,1.307,.0543;-1.3667,1.063,2.2849;-.7583,.3557,2.0037;3.675,.4662,.2097;4.242,1.0562,-.3057;-4.9834,1.046,.0715;-5.3905,1.3335,-.7576;.5109,-2.6134,-1.0486; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2294,-.6903,-.4727;.0074,-.9605,.9069;-1.0526,-.4908,-1.0871;.9689,.5077,-.5897;.949,-1.7567,-1.1333;-2.0345,.7806,-.5035;2.3765,-1.8634,-.9484;2.764,.7627,.0384;-.8014,1.7973,2.5604;-5.4233,1.5603,.7625;3.4134,-1.8555,-.7647;3.882,-1.9638,-1.6076;-2.4695,1.4812,.0377;-2.0713,1.3774,.9865;3.6243,-.913,-.3893;-3.4825,1.307,.0543;-1.3667,1.063,2.2849;-.7583,.3557,2.0037;3.675,.4662,.2097;4.242,1.0562,-.3057;-4.9834,1.046,.0715;-5.3905,1.3335,-.7576;.5109,-2.6134,-1.0486; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.3689450544 23 23 23 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) -0.0203563246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423162 0.000000 1.435564 2.306534 0.000000 1.412690 2.306404 2.308856 0.000000 1.446195 2.383881 2.368737 2.328844 0.000000 2.699950 3.031460 1.709194 3.016944 3.966844 0.000000 2.492510 3.141666 3.696218 2.780694 1.443415 5.161952 0.000000 2.965918 3.364901 4.171885 1.918868 3.318821 4.829033 2.831981 0.000000 4.055900 3.315655 4.313145 3.836657 5.416494 3.455677 5.984278 4.488147 0.000000 6.208391 5.988952 5.170266 6.617878 7.429875 3.700673 8.688295 8.257910 4.964926 0.000000 3.403057 3.898219 4.680949 3.404577 2.493768 6.057784 1.053029 2.814539 6.493382 9.596227 0.000000 4.031292 4.726717 5.175972 3.953565 2.978333 6.614793 1.646548 3.375287 7.311105 10.228665 0.970463 0.000000 3.501424 3.585002 2.676147 3.628166 4.851949 0.986369 5.970147 5.282617 3.040845 3.042486 6.810722 7.410556 0.000000 3.420176 3.129307 2.971183 3.533152 4.841292 1.605507 5.833467 4.965582 2.065440 3.364483 6.603022 7.303026 1.034274 0.000000 3.403225 3.842454 4.747477 3.018260 2.902189 5.907896 1.665158 1.931559 5.969387 9.450047 1.036224 1.629325 6.561175 6.291136 0.000000 4.247984 4.248261 3.231059 4.568203 5.516810 1.638628 6.736868 6.270243 3.702604 2.081436 7.630598 8.227775 1.028034 1.692801 7.458708 0.000000 3.636698 2.807369 3.726030 3.745158 4.999698 2.881078 5.747124 4.711692 0.966825 4.361267 6.377065 7.201498 2.537902 1.510262 5.997177 3.084064 0.000000 2.863999 1.876676 3.218191 3.119624 4.149523 2.845225 4.844286 4.054054 1.545882 4.975277 5.473336 6.320983 2.839038 1.949910 5.152098 3.482274 0.974320 0.000000 3.698011 3.996607 4.994767 2.822013 3.765137 5.762412 2.907635 0.973172 5.228362 9.180500 2.531504 3.041425 6.230120 5.869683 1.504560 7.208396 5.484649 4.783859 0.000000 4.379394 4.844502 5.571046 3.330891 4.409245 6.285617 3.523801 1.545613 5.848048 9.737203 3.061962 3.308293 6.733680 6.452154 2.065527 7.736959 6.178088 5.552252 0.967050 0.000000 5.521278 5.443539 4.376729 6.013045 6.670861 3.016187 7.979585 7.752710 4.924296 0.967256 8.923266 9.511786 2.551555 3.070471 8.839868 1.523530 4.240283 4.696969 8.678909 9.233130 0.000000 5.979968 6.096684 4.717422 6.414950 7.062536 3.410729 8.401365 8.213137 5.681907 1.537308 9.363654 9.877932 3.030927 3.749813 9.297790 2.073708 5.051768 5.480657 9.158093 9.647061 0.967279 0.000000 2.027107 2.609505 2.636510 3.187704 0.965894 4.277312 2.013227 4.201889 5.848178 7.477619 3.013195 3.478345 5.179619 5.170627 3.608217 5.703803 5.305939 4.443372 4.591167 5.285727 6.695777 7.105539 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5443,-.6245,.1052;.2308,.1174,1.2784;-.648,-1.3108,-.3053;.913,.2759,-.9191;1.6227,-1.5639,.3199;-2.0244,-.3722,-.6873;2.9825,-1.0807,.3495;2.458,1.4133,-.8855;-1.5535,2.8172,.5567;-5.6294,.0285,.0465;3.9389,-.6401,.3444;4.5253,-1.1702,-.2186;-2.7112,.3322,-.7589;-2.4284,1.057,-.0775;3.816,.2913,-.093;-3.6231,-.0655,-.4997;-1.84,1.9856,.9581;-1.0212,1.5128,1.1931;3.385,1.6135,-.6672;3.8191,1.7914,-1.5128;-4.9723,-.6618,-.1188;-5.3326,-1.1868,-.847;1.4448,-2.1804,1.042; 1.6060263 0.3844347 0.3493323 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= 298 RedAO= T EigKep= 2.91D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016928117475 -784.016928117 1 7.814092431588e+02 -3.171190713691e+03 9.434042045411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT68.100S Wed Jun 28 21:33:11 2023 -24.65800 -24.65485 -24.65280 -19.19622 -19.19290 -19.15657 -19.15329 -19.15146 -19.13841 -6.86834 -1.21013 -1.16780 -1.16464 -1.09761 -1.09582 -1.04341 -1.04020 -1.03685 -1.02416 -0.60035 -0.59615 -0.59077 -0.58189 -0.58086 -0.55811 -0.55530 -0.55403 -0.53832 -0.51245 -0.50685 -0.45625 -0.44929 -0.43483 -0.42593 -0.42530 -0.42187 -0.41599 -0.40336 -0.40065 -0.39680 -0.38182 -0.37486 -0.35773 -0.35069 -0.34783 -0.33974 -0.00863 0.01030 0.02064 0.03140 0.04482 0.06636 0.08185 0.09525 0.10730 0.11212 0.12098 0.12728 0.13468 0.13858 0.14792 0.15072 0.15419 0.15674 0.16268 0.16743 0.17394 0.18143 0.18860 0.18942 0.19413 0.20613 0.20990 0.21630 0.22122 0.22982 0.23521 0.24894 0.25701 0.25987 0.26479 0.26744 0.27298 0.28246 0.28927 0.29857 0.30118 0.30972 0.31687 0.33113 0.33755 0.34448 0.35185 0.36225 0.37626 0.38991 0.40538 0.44308 0.45629 0.45940 0.47128 0.48260 0.48814 0.49325 0.50281 0.50366 0.51236 0.51783 0.52343 0.53128 0.54253 0.54569 0.56864 0.60107 0.60254 0.64263 0.64652 0.66115 0.67447 0.74924 0.89376 0.90974 0.91377 0.91635 0.93267 0.94193 0.95412 0.96933 0.97391 0.98833 1.00691 1.01257 1.03207 1.03981 1.04698 1.06565 1.07072 1.08410 1.10488 1.16088 1.17428 1.18561 1.19766 1.24534 1.25585 1.26534 1.27584 1.28659 1.29704 1.30204 1.32243 1.34247 1.35937 1.36951 1.37760 1.38160 1.39289 1.40627 1.42454 1.43207 1.43926 1.45046 1.45728 1.46658 1.47672 1.49045 1.51683 1.53493 1.57617 1.59395 1.60053 1.61445 1.63316 1.64193 1.68511 1.70017 1.75569 1.76188 1.80463 1.82433 1.84852 1.87974 1.91006 1.93541 1.96210 1.96944 1.98979 2.00207 2.01540 2.04849 2.05269 2.09412 2.11279 2.16859 2.18495 2.22196 2.24389 2.26182 2.29079 2.36356 2.38079 2.40176 2.43553 2.55578 2.56163 2.58051 2.61289 2.62384 2.64227 2.67487 2.69405 2.71627 2.75897 2.78043 2.78243 2.80265 3.09288 3.09882 3.11584 3.12448 3.13503 3.15694 3.17995 3.18338 3.22201 3.24744 3.25144 3.27668 3.28125 3.28321 3.31441 3.32313 3.47043 3.49643 3.51719 3.65442 3.65717 3.70900 3.76716 3.78812 3.80052 3.81062 3.81588 3.82188 3.82457 3.83799 3.84950 3.85810 3.86303 3.86897 3.89070 3.90672 3.91074 3.94710 3.95779 4.08335 4.20807 4.22188 4.35855 4.63977 4.64900 4.94476 4.94542 4.96019 5.01123 5.08576 5.09018 5.26505 5.33459 5.35270 5.36799 5.51729 5.57876 5.59450 5.60191 5.65397 5.67683 5.75413 5.77509 6.28769 6.31049 6.36606 6.40735 6.44317 6.48728 6.58226 6.58581 6.63687 14.52590 49.82306 49.83689 49.86511 49.88113 49.89219 49.92666 66.82167 66.82808 66.83871 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 B F F F O H H H H H O H O H H H O H O H O H H 1.006358 -0.447546 -0.459973 -0.460780 -0.796233 0.374674 0.574687 0.343136 0.335161 0.343514 -0.598534 0.370029 -0.620549 0.517962 0.532713 0.566233 -0.651832 0.348498 -0.638642 0.335306 -0.647924 0.343660 0.330083 1.00000 -0.5327 0.4802 -3.9959 4.0598 41.7402 -45.3379 -59.3671 -8.0832 -1.1375 -5.3899 62.7285 -24.3496 -38.3789 -8.0832 -1.1375 -5.3899 -128.9013 14.2860 -12.2836 5.6269 -39.9968 -107.4255 15.2253 -2.6546 -2.2146 -28.1198 16.3268 -413.7014 -225.1481 -50.4738 16.0406 -60.7083 -32.5875 -18.6663 -22.2644 -416.8198 -414.5704 -104.7933 12.0752 6.7898 47.2477 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF58 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0169281 RMSD=2.259e-09 Dipole=0.0488369,1.301075,-0.9252015 Quadrupole=37.0424433,-12.412512,-24.6299313,-20.1486652,-12.0395893,9.6957432 PG=C01 [X(B1F3H13O6)] 0 0.2294116255 -0.6903082432 -0.4726789311 0 0.0073957153 -0.9604695797 0.9068539319 0 -1.0525771792 -0.4908313562 -1.0871356444 0 0.9688823387 0.5076858715 -0.5896624716 0 0.9489943579 -1.7567279527 -1.1333066931 0 -2.0344531688 0.7806432164 -0.503511921 0 2.3765350946 -1.8634077263 -0.9483949772 0 2.7640458706 0.7626620461 0.0383731075 0 -0.8013854572 1.7972727741 2.5604252687 0 -5.4232853137 1.560329142 0.7625394132 0 3.413391249 -1.8555485895 -0.7647150818 0 3.8820191364 -1.9637694463 -1.6076118395 0 -2.4694716323 1.4812244503 0.0376613177 0 -2.0712571186 1.3773535264 0.9865334204 0 3.6243178253 -0.9130250472 -0.3893236684 0 -3.4825019471 1.3070235646 0.0543233161 0 -1.3667105474 1.0629543782 2.2848624601 0 -0.7583306945 0.3557489714 2.0037336102 0 3.6750039416 0.4662257093 0.2096759199 0 4.2420044099 1.056206791 -0.3057062125 0 -4.983413109 1.0460337541 0.071455077 0 -5.3904775771 1.3334726038 -0.7575839348 0 0.5109048559 -2.6133828699 -1.0486186859 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2294,-.6903,-.4727;.0074,-.9605,.9069;-1.0526,-.4908,-1.0871;.9689,.5077,-.5897;.949,-1.7567,-1.1333;-2.0345,.7806,-.5035;2.3765,-1.8634,-.9484;2.764,.7627,.0384;-.8014,1.7973,2.5604;-5.4233,1.5603,.7625;3.4134,-1.8555,-.7647;3.882,-1.9638,-1.6076;-2.4695,1.4812,.0377;-2.0713,1.3774,.9865;3.6243,-.913,-.3893;-3.4825,1.307,.0543;-1.3667,1.063,2.2849;-.7583,.3557,2.0037;3.675,.4662,.2097;4.242,1.0562,-.3057;-4.9834,1.046,.0715;-5.3905,1.3335,-.7576;.5109,-2.6134,-1.0486; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.3689450544 23 23 23 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) -0.0203563246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423162 0.000000 1.435564 2.306534 0.000000 1.412690 2.306404 2.308856 0.000000 1.446195 2.383881 2.368737 2.328844 0.000000 2.699950 3.031460 1.709194 3.016944 3.966844 0.000000 2.492510 3.141666 3.696218 2.780694 1.443415 5.161952 0.000000 2.965918 3.364901 4.171885 1.918868 3.318821 4.829033 2.831981 0.000000 4.055900 3.315655 4.313145 3.836657 5.416494 3.455677 5.984278 4.488147 0.000000 6.208391 5.988952 5.170266 6.617878 7.429875 3.700673 8.688295 8.257910 4.964926 0.000000 3.403057 3.898219 4.680949 3.404577 2.493768 6.057784 1.053029 2.814539 6.493382 9.596227 0.000000 4.031292 4.726717 5.175972 3.953565 2.978333 6.614793 1.646548 3.375287 7.311105 10.228665 0.970463 0.000000 3.501424 3.585002 2.676147 3.628166 4.851949 0.986369 5.970147 5.282617 3.040845 3.042486 6.810722 7.410556 0.000000 3.420176 3.129307 2.971183 3.533152 4.841292 1.605507 5.833467 4.965582 2.065440 3.364483 6.603022 7.303026 1.034274 0.000000 3.403225 3.842454 4.747477 3.018260 2.902189 5.907896 1.665158 1.931559 5.969387 9.450047 1.036224 1.629325 6.561175 6.291136 0.000000 4.247984 4.248261 3.231059 4.568203 5.516810 1.638628 6.736868 6.270243 3.702604 2.081436 7.630598 8.227775 1.028034 1.692801 7.458708 0.000000 3.636698 2.807369 3.726030 3.745158 4.999698 2.881078 5.747124 4.711692 0.966825 4.361267 6.377065 7.201498 2.537902 1.510262 5.997177 3.084064 0.000000 2.863999 1.876676 3.218191 3.119624 4.149523 2.845225 4.844286 4.054054 1.545882 4.975277 5.473336 6.320983 2.839038 1.949910 5.152098 3.482274 0.974320 0.000000 3.698011 3.996607 4.994767 2.822013 3.765137 5.762412 2.907635 0.973172 5.228362 9.180500 2.531504 3.041425 6.230120 5.869683 1.504560 7.208396 5.484649 4.783859 0.000000 4.379394 4.844502 5.571046 3.330891 4.409245 6.285617 3.523801 1.545613 5.848048 9.737203 3.061962 3.308293 6.733680 6.452154 2.065527 7.736959 6.178088 5.552252 0.967050 0.000000 5.521278 5.443539 4.376729 6.013045 6.670861 3.016187 7.979585 7.752710 4.924296 0.967256 8.923266 9.511786 2.551555 3.070471 8.839868 1.523530 4.240283 4.696969 8.678909 9.233130 0.000000 5.979968 6.096684 4.717422 6.414950 7.062536 3.410729 8.401365 8.213137 5.681907 1.537308 9.363654 9.877932 3.030927 3.749813 9.297790 2.073708 5.051768 5.480657 9.158093 9.647061 0.967279 0.000000 2.027107 2.609505 2.636510 3.187704 0.965894 4.277312 2.013227 4.201889 5.848178 7.477619 3.013195 3.478345 5.179619 5.170627 3.608217 5.703803 5.305939 4.443372 4.591167 5.285727 6.695777 7.105539 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5443,-.6245,.1052;.2308,.1174,1.2784;-.648,-1.3108,-.3053;.913,.2759,-.9191;1.6227,-1.5639,.3199;-2.0244,-.3722,-.6873;2.9825,-1.0807,.3495;2.458,1.4133,-.8855;-1.5535,2.8172,.5567;-5.6294,.0285,.0465;3.9389,-.6401,.3444;4.5253,-1.1702,-.2186;-2.7112,.3322,-.7589;-2.4284,1.057,-.0775;3.816,.2913,-.093;-3.6231,-.0655,-.4997;-1.84,1.9856,.9581;-1.0212,1.5128,1.1931;3.385,1.6135,-.6672;3.8191,1.7914,-1.5128;-4.9723,-.6618,-.1188;-5.3326,-1.1868,-.847;1.4448,-2.1804,1.042; 1.6060263 0.3844347 0.3493323 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= 298 RedAO= T EigKep= 2.91D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016928117475 -784.016928117 1 7.814092431588e+02 -3.171190713691e+03 9.434042045411e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1072.400S Wed Jun 28 21:35:43 2023 -24.65800 -24.65485 -24.65280 -19.19622 -19.19290 -19.15657 -19.15329 -19.15146 -19.13841 -6.86834 -1.21013 -1.16780 -1.16464 -1.09761 -1.09582 -1.04341 -1.04020 -1.03685 -1.02416 -0.60035 -0.59615 -0.59077 -0.58189 -0.58086 -0.55811 -0.55530 -0.55403 -0.53832 -0.51245 -0.50685 -0.45625 -0.44929 -0.43483 -0.42593 -0.42530 -0.42187 -0.41599 -0.40336 -0.40065 -0.39680 -0.38182 -0.37486 -0.35773 -0.35069 -0.34783 -0.33974 -0.00863 0.01030 0.02064 0.03140 0.04482 0.06636 0.08185 0.09525 0.10730 0.11212 0.12098 0.12728 0.13468 0.13858 0.14792 0.15072 0.15419 0.15674 0.16268 0.16743 0.17394 0.18143 0.18860 0.18942 0.19413 0.20613 0.20990 0.21630 0.22122 0.22982 0.23521 0.24894 0.25701 0.25987 0.26479 0.26744 0.27298 0.28246 0.28927 0.29857 0.30118 0.30972 0.31687 0.33113 0.33755 0.34448 0.35185 0.36225 0.37626 0.38991 0.40538 0.44308 0.45629 0.45940 0.47128 0.48260 0.48814 0.49325 0.50281 0.50366 0.51236 0.51783 0.52343 0.53128 0.54253 0.54569 0.56864 0.60107 0.60254 0.64263 0.64652 0.66115 0.67447 0.74924 0.89376 0.90974 0.91377 0.91635 0.93267 0.94193 0.95412 0.96933 0.97391 0.98833 1.00691 1.01257 1.03207 1.03981 1.04698 1.06565 1.07072 1.08410 1.10488 1.16088 1.17428 1.18561 1.19766 1.24534 1.25585 1.26534 1.27584 1.28659 1.29704 1.30204 1.32243 1.34247 1.35937 1.36951 1.37760 1.38160 1.39289 1.40627 1.42454 1.43207 1.43926 1.45046 1.45728 1.46658 1.47672 1.49045 1.51683 1.53493 1.57617 1.59395 1.60053 1.61445 1.63316 1.64193 1.68511 1.70017 1.75569 1.76188 1.80463 1.82433 1.84852 1.87974 1.91006 1.93541 1.96210 1.96944 1.98979 2.00207 2.01540 2.04849 2.05269 2.09412 2.11279 2.16859 2.18495 2.22196 2.24389 2.26182 2.29079 2.36356 2.38079 2.40176 2.43553 2.55578 2.56163 2.58051 2.61289 2.62384 2.64227 2.67487 2.69405 2.71627 2.75897 2.78043 2.78243 2.80265 3.09288 3.09882 3.11584 3.12448 3.13503 3.15694 3.17995 3.18338 3.22201 3.24744 3.25144 3.27668 3.28125 3.28321 3.31441 3.32313 3.47043 3.49643 3.51719 3.65442 3.65717 3.70900 3.76716 3.78812 3.80052 3.81062 3.81588 3.82188 3.82457 3.83799 3.84950 3.85810 3.86303 3.86897 3.89070 3.90672 3.91074 3.94710 3.95779 4.08335 4.20807 4.22188 4.35855 4.63977 4.64900 4.94476 4.94542 4.96019 5.01123 5.08576 5.09018 5.26505 5.33459 5.35270 5.36799 5.51729 5.57876 5.59450 5.60191 5.65397 5.67683 5.75413 5.77509 6.28769 6.31049 6.36606 6.40735 6.44317 6.48728 6.58226 6.58581 6.63687 14.52590 49.82306 49.83689 49.86511 49.88113 49.89219 49.92666 66.82167 66.82808 66.83871 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 B F F F O H H H H H O H O H H H O H O H O H H 1.006358 -0.447546 -0.459973 -0.460780 -0.796233 0.374674 0.574687 0.343136 0.335161 0.343514 -0.598534 0.370029 -0.620549 0.517962 0.532713 0.566233 -0.651832 0.348498 -0.638642 0.335306 -0.647924 0.343660 0.330083 1.00000 -0.5327 0.4802 -3.9959 4.0598 41.7402 -45.3379 -59.3671 -8.0832 -1.1375 -5.3899 62.7285 -24.3496 -38.3789 -8.0832 -1.1375 -5.3899 -128.9013 14.2860 -12.2836 5.6269 -39.9968 -107.4255 15.2253 -2.6546 -2.2146 -28.1198 16.3268 -413.7014 -225.1481 -50.4738 16.0406 -60.7083 -32.5875 -18.6663 -22.2644 -416.8198 -414.5704 -104.7933 12.0752 6.7898 47.2477 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF58 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0169281 RMSD=2.259e-09 Dipole=0.0488369,1.301075,-0.9252015 Quadrupole=37.0424433,-12.412512,-24.6299313,-20.1486652,-12.0395893,9.6957432 PG=C01 [X(B1F3H13O6)] 0 0.2294116255 -0.6903082432 -0.4726789311 0 0.0073957153 -0.9604695797 0.9068539319 0 -1.0525771792 -0.4908313562 -1.0871356444 0 0.9688823387 0.5076858715 -0.5896624716 0 0.9489943579 -1.7567279527 -1.1333066931 0 -2.0344531688 0.7806432164 -0.503511921 0 2.3765350946 -1.8634077263 -0.9483949772 0 2.7640458706 0.7626620461 0.0383731075 0 -0.8013854572 1.7972727741 2.5604252687 0 -5.4232853137 1.560329142 0.7625394132 0 3.413391249 -1.8555485895 -0.7647150818 0 3.8820191364 -1.9637694463 -1.6076118395 0 -2.4694716323 1.4812244503 0.0376613177 0 -2.0712571186 1.3773535264 0.9865334204 0 3.6243178253 -0.9130250472 -0.3893236684 0 -3.4825019471 1.3070235646 0.0543233161 0 -1.3667105474 1.0629543782 2.2848624601 0 -0.7583306945 0.3557489714 2.0037336102 0 3.6750039416 0.4662257093 0.2096759199 0 4.2420044099 1.056206791 -0.3057062125 0 -4.983413109 1.0460337541 0.071455077 0 -5.3904775771 1.3334726038 -0.7575839348 0 0.5109048559 -2.6133828699 -1.0486186859 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2294,-.6903,-.4727;.0074,-.9605,.9069;-1.0526,-.4908,-1.0871;.9689,.5077,-.5897;.949,-1.7567,-1.1333;-2.0345,.7806,-.5035;2.3765,-1.8634,-.9484;2.764,.7627,.0384;-.8014,1.7973,2.5604;-5.4233,1.5603,.7625;3.4134,-1.8555,-.7647;3.882,-1.9638,-1.6076;-2.4695,1.4812,.0377;-2.0713,1.3774,.9865;3.6243,-.913,-.3893;-3.4825,1.307,.0543;-1.3667,1.063,2.2849;-.7583,.3557,2.0037;3.675,.4662,.2097;4.242,1.0562,-.3057;-4.9834,1.046,.0715;-5.3905,1.3335,-.7576;.5109,-2.6134,-1.0486; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 662.3689450544 23 23 23 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) -0.0203563246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423162 0.000000 1.435564 2.306534 0.000000 1.412690 2.306404 2.308856 0.000000 1.446195 2.383881 2.368737 2.328844 0.000000 2.699950 3.031460 1.709194 3.016944 3.966844 0.000000 2.492510 3.141666 3.696218 2.780694 1.443415 5.161952 0.000000 2.965918 3.364901 4.171885 1.918868 3.318821 4.829033 2.831981 0.000000 4.055900 3.315655 4.313145 3.836657 5.416494 3.455677 5.984278 4.488147 0.000000 6.208391 5.988952 5.170266 6.617878 7.429875 3.700673 8.688295 8.257910 4.964926 0.000000 3.403057 3.898219 4.680949 3.404577 2.493768 6.057784 1.053029 2.814539 6.493382 9.596227 0.000000 4.031292 4.726717 5.175972 3.953565 2.978333 6.614793 1.646548 3.375287 7.311105 10.228665 0.970463 0.000000 3.501424 3.585002 2.676147 3.628166 4.851949 0.986369 5.970147 5.282617 3.040845 3.042486 6.810722 7.410556 0.000000 3.420176 3.129307 2.971183 3.533152 4.841292 1.605507 5.833467 4.965582 2.065440 3.364483 6.603022 7.303026 1.034274 0.000000 3.403225 3.842454 4.747477 3.018260 2.902189 5.907896 1.665158 1.931559 5.969387 9.450047 1.036224 1.629325 6.561175 6.291136 0.000000 4.247984 4.248261 3.231059 4.568203 5.516810 1.638628 6.736868 6.270243 3.702604 2.081436 7.630598 8.227775 1.028034 1.692801 7.458708 0.000000 3.636698 2.807369 3.726030 3.745158 4.999698 2.881078 5.747124 4.711692 0.966825 4.361267 6.377065 7.201498 2.537902 1.510262 5.997177 3.084064 0.000000 2.863999 1.876676 3.218191 3.119624 4.149523 2.845225 4.844286 4.054054 1.545882 4.975277 5.473336 6.320983 2.839038 1.949910 5.152098 3.482274 0.974320 0.000000 3.698011 3.996607 4.994767 2.822013 3.765137 5.762412 2.907635 0.973172 5.228362 9.180500 2.531504 3.041425 6.230120 5.869683 1.504560 7.208396 5.484649 4.783859 0.000000 4.379394 4.844502 5.571046 3.330891 4.409245 6.285617 3.523801 1.545613 5.848048 9.737203 3.061962 3.308293 6.733680 6.452154 2.065527 7.736959 6.178088 5.552252 0.967050 0.000000 5.521278 5.443539 4.376729 6.013045 6.670861 3.016187 7.979585 7.752710 4.924296 0.967256 8.923266 9.511786 2.551555 3.070471 8.839868 1.523530 4.240283 4.696969 8.678909 9.233130 0.000000 5.979968 6.096684 4.717422 6.414950 7.062536 3.410729 8.401365 8.213137 5.681907 1.537308 9.363654 9.877932 3.030927 3.749813 9.297790 2.073708 5.051768 5.480657 9.158093 9.647061 0.967279 0.000000 2.027107 2.609505 2.636510 3.187704 0.965894 4.277312 2.013227 4.201889 5.848178 7.477619 3.013195 3.478345 5.179619 5.170627 3.608217 5.703803 5.305939 4.443372 4.591167 5.285727 6.695777 7.105539 0.000000 BF3H13O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5443,-.6245,.1052;.2308,.1174,1.2784;-.648,-1.3108,-.3053;.913,.2759,-.9191;1.6227,-1.5639,.3199;-2.0244,-.3722,-.6873;2.9825,-1.0807,.3495;2.458,1.4133,-.8855;-1.5535,2.8172,.5567;-5.6294,.0285,.0465;3.9389,-.6401,.3444;4.5253,-1.1702,-.2186;-2.7112,.3322,-.7589;-2.4284,1.057,-.0775;3.816,.2913,-.093;-3.6231,-.0655,-.4997;-1.84,1.9856,.9581;-1.0212,1.5128,1.1931;3.385,1.6135,-.6672;3.8191,1.7914,-1.5128;-4.9723,-.6618,-.1188;-5.3326,-1.1868,-.847;1.4448,-2.1804,1.042; 1.6060263 0.3844347 0.3493323 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= 507 RedAO= T EigKep= 6.98D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021846922212 -784.055387093968 -0.033540171756 -784.055535758763 -0.000148664795 -784.055684148393 -0.000148389630 -784.055691717107 -0.000007568714 -784.055692518702 -0.000000801595 -784.055692539487 -0.000000020785 -784.055692547396 -0.000000007909 -784.055692547440 -0.000000000045 -784.055692547 9 7.812956017185e+02 -3.171375668183e+03 9.436640360435e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT1211.200S Wed Jun 28 21:38:15 2023 -24.65624 -24.65289 -24.65088 -19.19566 -19.19229 -19.15626 -19.15300 -19.15115 -19.13677 -6.85819 -1.20641 -1.16487 -1.16169 -1.09648 -1.09471 -1.04234 -1.03896 -1.03563 -1.02165 -0.59832 -0.59467 -0.58916 -0.58071 -0.57872 -0.55664 -0.55412 -0.55248 -0.53537 -0.50957 -0.50387 -0.45555 -0.44854 -0.43417 -0.42502 -0.42451 -0.42172 -0.41560 -0.40282 -0.40064 -0.39592 -0.38108 -0.37379 -0.35800 -0.35084 -0.34799 -0.33926 -0.00949 0.00992 0.01984 0.03039 0.04369 0.06498 0.07966 0.09349 0.10438 0.10860 0.11727 0.12398 0.13078 0.13615 0.14472 0.14662 0.15029 0.15495 0.15960 0.16466 0.17223 0.17707 0.18342 0.18584 0.19122 0.20167 0.20562 0.21224 0.21808 0.22125 0.22651 0.23914 0.24910 0.25415 0.25596 0.26020 0.26673 0.27644 0.27808 0.29427 0.29515 0.29958 0.30767 0.31003 0.32195 0.33927 0.34685 0.35535 0.36221 0.36736 0.38959 0.39724 0.41195 0.42019 0.43414 0.45541 0.45970 0.46395 0.46932 0.47815 0.48714 0.49047 0.49480 0.49834 0.50703 0.51465 0.51725 0.53481 0.55193 0.55921 0.56651 0.58758 0.59476 0.59762 0.61394 0.62406 0.63977 0.65070 0.65994 0.66591 0.67636 0.68215 0.69181 0.70370 0.72586 0.73611 0.75698 0.77211 0.78011 0.79778 0.79817 0.80970 0.81640 0.82598 0.83262 0.84436 0.85301 0.86334 0.87678 0.89449 0.90548 0.91583 0.93021 0.94220 0.95163 0.96758 0.98101 0.98707 0.99243 0.99455 1.00058 1.00634 1.01364 1.02686 1.03339 1.03593 1.06121 1.07169 1.08366 1.09355 1.10271 1.11213 1.11321 1.12031 1.14208 1.15407 1.16119 1.16994 1.17782 1.18468 1.19707 1.20764 1.21974 1.22376 1.24235 1.24838 1.26233 1.27292 1.27670 1.29774 1.30091 1.30721 1.32003 1.32788 1.33433 1.34004 1.35039 1.36231 1.37373 1.38615 1.40240 1.41000 1.42195 1.42777 1.43776 1.46075 1.46340 1.48051 1.48748 1.50228 1.50706 1.52098 1.52771 1.54172 1.56256 1.57280 1.58659 1.60338 1.60712 1.61379 1.62388 1.63613 1.65148 1.65700 1.67038 1.67905 1.70003 1.71789 1.72963 1.74146 1.76530 1.78209 1.79457 1.83681 1.86503 1.86955 1.90209 1.90804 1.95008 1.97516 1.97893 2.01669 2.02841 2.09497 2.15017 2.20378 2.20668 2.23797 2.25276 2.25865 2.28668 2.33716 2.35591 2.44440 2.50395 2.53280 2.59338 2.65464 2.66846 2.69143 2.70103 2.74511 2.74677 2.76477 2.76662 2.77475 2.79330 2.82726 2.84185 2.88835 2.92055 2.94421 2.97594 3.00170 3.01778 3.11379 3.11962 3.13303 3.14767 3.16704 3.20711 3.22979 3.24538 3.25512 3.26433 3.27456 3.28515 3.31055 3.32384 3.34850 3.35731 3.36994 3.38814 3.39420 3.41380 3.43859 3.44763 3.46820 3.47613 3.49343 3.50279 3.51523 3.55166 3.56227 3.58716 3.65853 3.70055 3.71759 3.72496 3.83670 3.89497 3.90708 3.92463 3.95536 3.97597 4.00804 4.01274 4.02878 4.03869 4.04631 4.06473 4.11046 4.13526 4.14150 4.15712 4.21193 4.22766 4.28963 4.29240 4.32236 4.34138 4.37575 4.42632 4.53096 4.54241 4.59213 4.60577 4.62539 4.65319 4.66016 4.67008 4.68527 4.70663 4.73683 4.73961 4.74928 4.75988 4.77849 4.80536 4.81461 4.83454 4.84819 4.88044 4.90340 4.92155 4.93493 4.94782 4.95801 4.97630 4.98547 5.01911 5.03490 5.05710 5.06769 5.07533 5.08815 5.09620 5.11853 5.12826 5.14430 5.14902 5.15733 5.18294 5.19362 5.21801 5.23215 5.25108 5.26313 5.27488 5.27816 5.28403 5.30515 5.35603 5.38360 5.39102 5.40289 5.40813 5.42752 5.43290 5.44956 5.47775 5.49412 5.49826 5.57142 5.57652 5.58372 5.60729 5.60917 5.62553 5.62976 5.66126 5.66927 5.71229 5.71697 5.73375 5.73614 5.75851 5.83331 5.84043 5.89303 5.93870 5.94868 6.14770 6.40181 6.43581 6.46559 6.52801 6.54486 6.57216 6.64312 6.64597 6.65111 6.65484 6.68790 6.69344 6.70231 6.70413 6.73279 6.75730 6.77493 6.79287 6.81912 6.85533 6.88420 6.93246 6.93798 6.96846 6.97431 6.98829 6.99486 7.00591 7.03216 7.06217 7.08618 7.09856 7.13992 7.14511 7.20726 7.31391 7.34984 7.37763 7.43277 7.46310 7.66109 8.04864 8.05879 14.35557 14.36187 14.37714 14.37771 14.38333 14.38829 14.38936 14.39301 14.39725 14.41047 14.41485 14.42296 14.43044 14.44082 14.46736 14.47038 14.48108 14.53756 14.64134 14.66010 14.66360 14.67812 14.81091 14.81819 14.90800 14.92876 14.96723 15.04395 15.04610 15.04747 16.01935 19.33358 19.33935 19.35149 19.36332 19.39216 19.39864 19.40378 19.41838 19.45852 19.53271 19.54451 19.55444 19.56660 19.62348 19.64540 49.93501 49.95704 49.98886 50.02735 50.03306 50.16319 66.97115 67.05347 67.06310 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 B F F F O H H H H H O H O H H H O H O H O H H 1.341266 -0.495392 -0.507835 -0.494480 -1.052440 0.418996 0.725060 0.392755 0.301105 0.311656 -0.707580 0.315233 -0.764938 0.646972 0.645996 0.662255 -0.724522 0.401314 -0.694836 0.294841 -0.635362 0.313009 0.306929 1.00000 -0.5521 0.4994 -3.8008 3.8730 41.9091 -44.9388 -58.9027 -7.8292 -1.0081 -5.2169 62.5532 -24.2947 -38.2585 -7.8292 -1.0081 -5.2169 -124.1819 14.3557 -11.8391 5.4268 -38.5025 -103.2245 14.5805 -2.6178 -1.9488 -27.6895 0.9737 -412.4467 -223.7985 -47.1915 15.2038 -58.8002 -31.5105 -17.8806 -21.8430 -411.2874 -411.5206 -104.6354 12.5711 6.3398 45.6431 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF58 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0556925 RMSD=7.216e-09 Dipole=0.0344473,1.2534409,-0.8657522 Quadrupole=37.0040763,-12.5088107,-24.4952656,-20.0975505,-11.8229055,9.5919965 PG=C01 [X(B1F3H13O6)] 0 0.2294116255 -0.6903082432 -0.4726789311 0 0.0073957153 -0.9604695797 0.9068539319 0 -1.0525771792 -0.4908313562 -1.0871356444 0 0.9688823387 0.5076858715 -0.5896624716 0 0.9489943579 -1.7567279527 -1.1333066931 0 -2.0344531688 0.7806432164 -0.503511921 0 2.3765350946 -1.8634077263 -0.9483949772 0 2.7640458706 0.7626620461 0.0383731075 0 -0.8013854572 1.7972727741 2.5604252687 0 -5.4232853137 1.560329142 0.7625394132 0 3.413391249 -1.8555485895 -0.7647150818 0 3.8820191364 -1.9637694463 -1.6076118395 0 -2.4694716323 1.4812244503 0.0376613177 0 -2.0712571186 1.3773535264 0.9865334204 0 3.6243178253 -0.9130250472 -0.3893236684 0 -3.4825019471 1.3070235646 0.0543233161 0 -1.3667105474 1.0629543782 2.2848624601 0 -0.7583306945 0.3557489714 2.0037336102 0 3.6750039416 0.4662257093 0.2096759199 0 4.2420044099 1.056206791 -0.3057062125 0 -4.983413109 1.0460337541 0.071455077 0 -5.3904775771 1.3334726038 -0.7575839348 0 0.5109048559 -2.6133828699 -1.0486186859