Gaussian 16 GINC-CIBELES2-099 LAMSABHI Optimization 9Agua-BF3 CONF111 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5772,-1.7499,-.6998;1.7147,-2.1504,-1.3831;-.4842,-2.6164,-.922;.8484,-1.6809,.6763;.1741,-.4049,-1.2222;-.5532,.0896,-.6351;.9536,.2418,-1.3902;.5223,3.2507,.2851;2.9649,.0479,1.1022;-3.3258,-1.6064,-.0595;2.0985,1.2079,-1.5608;2.5291,1.1527,-.668;-1.4811,.7462,.2028;-1.8437,1.5269,-.2923;2.7359,.8456,-2.1869;-2.2185,.1118,.4149;2.9598,.9993,.9538;2.1109,1.3025,1.3371;.492,3.7096,-.574;1.0194,3.1417,-1.149;-3.2664,-1.1199,.7689;-2.7142,-1.6922,1.3461;-2.0882,2.9602,-1.1336;-2.6471,3.5073,-.5736;-1.1807,3.3151,-.9995;-1.6034,-2.663,2.3142;-1.6813,-3.5375,1.9187;-.7566,-2.3371,1.9881;.5044,1.9836,1.683;-.2338,1.4596,1.3138;.232,2.2391,2.5697; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212119/Gau-14930.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212119/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #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 9Agua-BF3 CONF111 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 13 14 16 17 18 19 19 21 22 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 21 12 15 17 14 16 30 23 21 18 29 20 25 22 26 24 25 27 28 30 31 1.386 1.3881 1.4043 1.4982 1.0574 1.0267 1.4122 1.5077 0.9744 1.8868 0.9628 0.9625 0.9928 0.9641 1.6851 0.993 0.9957 1.8164 1.6798 1.6554 0.9795 1.7788 0.965 1.7705 0.9827 1.7645 0.9618 0.9836 0.963 0.9642 0.9777 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 20 10 10 16 14 14 24 22 22 27 8 8 8 18 18 30 13 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 14 16 30 16 30 30 12 18 18 20 25 25 16 22 22 24 25 25 27 28 28 18 30 31 30 31 31 29 111.6059 109.8086 107.9575 109.5849 107.3883 110.4587 114.2919 114.7249 108.5714 101.0671 109.5581 106.039 108.0374 108.4669 95.4121 109.6822 104.2966 128.9444 103.8656 104.4885 97.288 103.3727 97.8339 104.0048 103.3592 104.2247 101.72 106.1621 96.044 104.5699 102.9061 100.4457 103.8323 96.0013 95.007 120.4761 113.7796 122.4527 106.0518 163.7442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 19 11 13 13 17 21 19 5 5 19 11 13 13 17 21 19 6 7 8 12 14 16 18 22 25 6 7 8 12 14 16 18 22 25 13 11 29 17 23 21 29 26 23 13 11 29 17 23 21 29 26 23 8 2 5 1 8 1 1 1 1 8 2 5 1 8 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.94 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.6316 165.765 172.5721 167.6137 171.6623 176.6352 175.467 171.7801 182.8039 183.1213 181.0467 188.2478 175.4057 177.4663 191.7991 178.3049 174.3005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 30 30 6 6 16 16 30 30 9 9 9 12 12 12 8 8 20 20 20 20 20 25 25 25 6 14 16 10 10 16 16 8 18 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 13 13 13 21 21 21 21 29 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 29 29 29 29 29 29 30 30 30 26 26 26 26 30 30 30 6 7 6 7 6 7 12 15 12 15 14 16 30 14 16 30 9 18 9 18 10 22 10 22 10 22 24 25 24 25 24 25 8 30 31 8 30 31 14 24 14 24 18 30 31 18 30 31 29 29 29 27 28 27 28 13 13 13 -167.4778 -41.1415 72.0509 -161.6128 -47.4034 78.9329 -51.9875 59.4446 76.0271 -172.5408 -168.0186 -48.5135 85.2596 63.6126 -176.8823 -43.1092 46.6471 -59.1496 -66.7404 -172.5372 -36.9679 69.8692 80.736 -172.4269 -145.3382 -38.5011 -173.8443 -68.0572 66.1404 171.9275 -76.2462 29.541 -143.9838 -47.7084 84.9564 -39.453 56.8224 -170.5128 -31.7791 74.9349 73.1557 179.8696 31.5254 -82.4611 166.9331 136.0528 22.0663 -88.5395 65.9868 -44.2016 -174.9573 -22.6622 83.8886 -128.8748 -22.324 16.9559 -81.8618 140.6656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1075.9384016925 31 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= 394 RedAO= T EigKep= 1.09D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 44 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00182 0.00253 0.00297 0.00315 0.00395 0.00421 0.00537 0.00713 0.00961 0.01023 0.01230 0.01331 0.01564 0.01825 0.01958 0.02078 0.02211 0.02613 0.02864 0.03262 0.03346 0.03573 0.03773 0.04077 0.04396 0.04535 0.04643 0.04815 0.05034 0.05158 0.05579 0.05739 0.06004 0.06371 0.06442 0.06548 0.06687 0.06988 0.07133 0.07338 0.07553 0.07743 0.08180 0.08381 0.08750 0.08996 0.09454 0.09897 0.10086 0.10347 0.11568 0.11661 0.12184 0.12742 0.13177 0.13557 0.15216 0.15961 0.18546 0.23425 0.24887 0.27649 0.29254 0.31383 0.39308 0.41043 0.42375 0.45512 0.46964 0.47913 0.48212 0.48900 0.50474 0.50831 0.51277 0.51600 0.52610 0.54624 0.54927 0.54996 0.55147 0.55166 0.55372 0.56098 0.58443 1.50321 -5.84847273e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63076 2.63250 2.70476 2.82489 1.96343 1.91994 2.80010 2.96861 1.84539 3.57631 1.83202 1.82472 1.87073 1.82509 3.31800 1.86285 1.86699 3.38417 3.35316 3.29444 1.85518 3.40266 1.84293 3.38494 1.86024 3.36485 1.82395 1.86266 1.82442 1.83596 1.85707 1.82371 1.96071 1.90754 1.89053 1.90278 1.88716 1.91476 1.99666 2.00181 1.88477 1.71792 2.02121 1.86864 1.88807 1.92131 1.79100 1.91571 1.83368 2.10146 1.68965 1.81410 1.70748 1.79903 1.71970 1.87752 1.87742 1.82960 1.65750 1.98033 1.63089 1.83438 1.96165 1.81126 1.83142 1.67446 1.62012 2.22469 1.84454 2.15067 1.85712 2.86418 3.10833 3.22121 2.83376 2.91388 2.83087 2.96352 3.00690 3.05355 3.01266 3.15492 3.26758 3.15561 3.36974 2.97226 2.96285 3.27765 2.99097 3.04803 -3.10453 -0.91271 1.04962 -3.04175 -1.02358 1.16823 -0.86801 1.11239 1.33123 -2.97155 -2.79320 -0.69233 1.56339 1.24935 -2.93296 -0.67724 0.46441 -1.35389 -1.60011 2.86478 -0.63864 1.20420 1.48138 -2.95897 -2.60089 -0.75804 -3.04916 -1.21215 1.10090 2.93791 -1.22858 0.60843 -2.09479 -0.45982 1.68081 -0.39701 1.23796 -2.90459 -0.64782 1.33912 1.19413 -3.10212 0.40248 -1.44086 2.90567 2.28733 0.44399 -1.49267 0.82673 -1.14612 2.96717 -0.92670 1.04862 -2.81260 -0.83728 0.50451 -1.18806 2.78210 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00004 -0.00000 0.00001 -0.00000 -0.00005 0.00001 -0.00010 -0.00001 -0.00000 0.00000 -0.00000 -0.00008 0.00001 0.00002 0.00007 -0.00006 -0.00015 0.00001 -0.00012 -0.00000 0.00001 -0.00000 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00008 -0.00001 -0.00002 0.00010 -0.00011 0.00001 -0.00006 -0.00004 -0.00001 0.00000 -0.00003 0.00012 -0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00005 -0.00000 -0.00003 -0.00015 0.00006 0.00000 0.00027 -0.00000 0.00002 0.00007 0.00006 0.00009 0.00005 -0.00021 0.00001 0.00000 -0.00005 -0.00003 -0.00008 -0.00001 0.00005 -0.00008 0.00010 0.00005 -0.00004 0.00004 0.00004 -0.00004 0.00008 0.00012 -0.00005 0.00000 -0.00006 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00005 0.00008 0.00012 0.00015 -0.00011 -0.00016 -0.00004 -0.00012 -0.00016 -0.00005 0.00008 0.00007 0.00015 0.00014 0.00005 0.00003 -0.00005 -0.00007 0.00006 0.00004 -0.00008 -0.00005 -0.00002 0.00001 -0.00010 -0.00007 -0.00012 -0.00004 -0.00011 -0.00012 -0.00004 -0.00012 -0.00005 -0.00019 -0.00006 -0.00020 -0.00000 -0.00005 -0.00016 -0.00002 -0.00007 -0.00018 -0.00007 0.00002 -0.00005 -0.00031 -0.00014 -0.00035 -0.00019 0.00018 0.00009 0.00031 0.00006 0.00005 -0.00004 -0.00003 -0.00002 0.00001 0.00008 0.00002 0.00002 -0.00036 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00007 0.00000 -0.00021 0.00003 -0.00022 0.00001 0.00006 0.00001 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00005 0.00007 -0.00029 0.00002 -0.00012 -0.00011 -0.00017 0.00000 -0.00005 0.00040 0.00006 0.00001 -0.00012 -0.00003 -0.00005 -0.00003 0.00012 0.00002 -0.00004 -0.00031 0.00015 0.00001 0.00020 -0.00014 -0.00001 0.00019 0.00024 -0.00007 0.00004 -0.00027 0.00001 -0.00004 0.00007 -0.00007 0.00005 0.00000 0.00002 0.00011 -0.00006 -0.00003 -0.00012 0.00001 0.00005 0.00004 0.00005 0.00009 0.00014 0.00002 -0.00002 0.00010 0.00021 0.00014 0.00026 0.00019 0.00024 0.00016 0.00008 0.00002 0.00004 -0.00002 -0.00013 -0.00028 0.00002 -0.00007 -0.00022 0.00009 -0.00004 -0.00005 0.00026 0.00025 0.00013 0.00017 -0.00014 -0.00010 0.00014 0.00018 -0.00010 -0.00003 0.00013 0.00020 -0.00032 -0.00025 -0.00007 0.00022 0.00007 -0.00004 0.00025 0.00011 0.00011 -0.00016 0.00006 -0.00022 0.00009 0.00004 -0.00018 0.00005 0.00000 -0.00022 0.00036 0.00057 0.00033 0.00010 0.00009 -0.00001 -0.00002 -0.00037 -0.00064 -0.00034 0.00009 0.00008 -0.00009 -0.00006 -0.00002 0.00002 0.00008 -0.00003 0.00003 -0.00045 -0.00001 0.00001 0.00002 -0.00000 -0.00013 0.00002 0.00003 0.00014 -0.00006 -0.00036 0.00004 -0.00035 0.00000 0.00006 0.00000 -0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00006 0.00001 -0.00003 0.00001 0.00001 0.00006 0.00011 -0.00006 -0.00006 0.00017 -0.00041 0.00003 -0.00018 -0.00014 -0.00018 0.00000 -0.00008 0.00052 0.00006 0.00003 -0.00016 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1.86025 3.36482 1.82396 1.86266 1.82442 1.83597 1.85705 1.82371 1.96065 1.90754 1.89049 1.90280 1.88717 1.91482 1.99677 2.00176 1.88470 1.71809 2.02080 1.86867 1.88790 1.92117 1.79082 1.91571 1.83360 2.10198 1.68971 1.81413 1.70731 1.79900 1.71965 1.87747 1.87759 1.82962 1.65743 1.97988 1.63109 1.83439 1.96212 1.81112 1.83143 1.67472 1.62041 2.22472 1.84462 2.15018 1.85714 2.86414 3.10835 3.22111 2.83373 2.91388 2.83095 2.96355 3.00693 3.05357 3.01250 3.15497 3.26767 3.15560 3.36986 2.97247 2.96294 3.27767 2.99089 3.04811 -3.10436 -0.91258 1.04988 -3.04154 -1.02339 1.16838 -0.86788 1.11249 1.33139 -2.97142 -2.79345 -0.69277 1.56337 1.24917 -2.93334 -0.67720 0.46444 -1.35387 -1.59970 2.86517 -0.63846 1.20440 1.48119 -2.95913 -2.60068 -0.75782 -3.04934 -1.21223 1.10100 2.93811 -1.22899 0.60812 -2.09498 -0.45964 1.68077 -0.39717 1.23817 -2.90460 -0.64775 1.33877 1.19412 -3.10254 0.40256 -1.44087 2.90533 2.28735 0.44392 -1.49307 0.82703 -1.14553 2.96746 -0.92691 1.04856 -2.81296 -0.83749 0.50431 -1.18862 2.78207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001439 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.822564e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 13 14 16 17 18 19 19 21 22 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 21 12 15 17 14 16 30 23 21 18 29 20 25 22 26 24 25 27 28 30 31 1.3921 1.3931 1.4313 1.4949 1.039 1.016 1.4817 1.5709 0.9765 1.8925 0.9695 0.9656 0.9899 0.9658 1.7558 0.9858 0.988 1.7908 1.7744 1.7433 0.9817 1.8006 0.9752 1.7912 0.9844 1.7806 0.9652 0.9857 0.9654 0.9715 0.9827 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 20 10 10 16 14 14 24 22 22 27 8 8 8 18 18 30 13 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 14 16 30 16 30 30 12 18 18 20 25 25 16 22 22 24 25 25 27 28 28 18 30 31 30 31 31 29 112.3404 109.2937 108.3192 109.0214 108.1264 109.7077 114.4 114.6955 107.9892 98.4297 115.8068 107.0654 108.1786 110.0829 102.6167 109.762 105.0623 120.4048 96.8095 103.9402 97.8312 103.077 98.5314 107.5739 107.568 104.8283 94.9677 113.4647 93.443 105.102 112.3941 103.7773 104.9326 95.9396 92.8258 127.4655 105.6844 123.2242 106.4052 164.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 19 11 13 13 17 21 19 5 5 19 11 13 13 17 21 6 7 8 12 14 16 18 22 25 6 7 8 12 14 16 18 22 13 11 29 17 23 21 29 26 23 13 11 29 17 23 21 29 26 8 2 5 1 8 1 1 1 1 8 2 5 1 8 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.5616 162.3627 166.9531 162.1972 169.7974 172.2828 174.9557 172.6126 180.7636 187.2183 180.8029 193.0717 170.2981 169.7586 187.7957 171.3699 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 30 30 6 6 16 16 30 30 9 9 9 12 12 12 8 8 20 20 20 20 20 25 25 25 6 14 16 10 10 16 16 8 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 13 13 13 21 21 21 21 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 29 29 29 29 29 29 30 30 30 26 26 26 26 30 30 6 7 6 7 6 7 12 15 12 15 14 16 30 14 16 30 9 18 9 18 10 22 10 22 10 22 24 25 24 25 24 25 8 30 31 8 30 31 14 24 14 24 18 30 31 18 30 31 29 29 29 27 28 27 28 13 13 -177.8762 -52.2944 60.139 -174.2792 -58.6471 66.9347 -49.7336 63.7353 76.2738 -170.2573 -160.0388 -39.6676 89.5757 71.5826 -168.0462 -38.8029 26.6086 -77.5721 -91.6794 164.1399 -36.5913 68.9958 84.8767 -169.5363 -149.0198 -43.4327 -174.7039 -69.4509 63.0767 168.3297 -70.3925 34.8604 -120.0228 -26.3459 96.3033 -22.7469 70.9299 -166.4209 -37.1172 76.726 68.4185 -177.7383 23.0603 -82.5551 166.4824 131.0541 25.4387 -85.5238 47.3684 -65.6677 170.0066 -53.0961 60.0815 -161.1504 -47.9728 28.9061 -68.071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333192511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5772,-1.7499,-.6998;1.7147,-2.1504,-1.3831;-.4842,-2.6164,-.922;.8484,-1.6809,.6763;.1741,-.4049,-1.2222;-.5532,.0896,-.6351;.9536,.2418,-1.3902;.5223,3.2507,.2851;2.9649,.0479,1.1022;-3.3258,-1.6064,-.0595;2.0985,1.2079,-1.5608;2.5291,1.1527,-.668;-1.4811,.7462,.2028;-1.8437,1.5269,-.2923;2.7359,.8456,-2.1869;-2.2185,.1118,.4149;2.9598,.9993,.9538;2.1109,1.3025,1.3371;.492,3.7096,-.574;1.0194,3.1417,-1.149;-3.2664,-1.1199,.7689;-2.7142,-1.6922,1.3461;-2.0882,2.9602,-1.1336;-2.6471,3.5073,-.5736;-1.1807,3.3151,-.9995;-1.6034,-2.663,2.3142;-1.6813,-3.5375,1.9187;-.7566,-2.3371,1.9881;.5045,1.9836,1.683;-.2338,1.4596,1.3138;.232,2.2391,2.5697; 0.000000 1.386049 0.000000 1.388094 2.294520 0.000000 1.404251 2.283028 2.281558 0.000000 1.498157 2.333674 2.326849 2.384759 0.000000 2.160097 3.274216 2.722093 2.611349 1.057417 0.000000 2.141297 2.510330 3.233517 2.824580 1.026657 1.692234 0.000000 5.097004 5.777273 6.073993 4.957866 3.969468 3.463512 3.470799 0.000000 3.490033 3.545783 4.805440 2.765836 3.660103 3.923909 3.208598 4.109999 0.000000 3.957750 5.239637 3.136640 4.239136 3.878692 3.300744 4.847590 6.206254 6.607451 0.000000 3.435738 3.384824 4.658718 3.861706 2.533586 3.023038 1.507745 3.172525 3.031184 6.292564 0.000000 3.498001 3.476381 4.832248 3.558282 2.877358 3.260608 1.957947 3.055685 2.131720 6.500908 0.992771 0.000000 3.358880 4.595485 3.683250 3.397308 2.468847 1.412158 2.952914 3.208233 4.589494 3.001059 4.017051 4.123696 0.000000 4.094432 5.232040 4.405884 4.298305 2.944128 1.961781 3.268266 2.983730 5.220573 3.473945 4.153476 4.404767 0.992982 0.000000 3.688941 3.265737 4.894366 4.259584 3.009575 3.714547 2.043559 4.098232 3.392172 6.876204 0.964139 1.563354 4.848063 5.002642 0.000000 3.538977 4.880573 3.498276 3.561972 2.944720 1.968825 3.652037 4.169164 5.229149 2.098336 4.872500 4.979524 0.995661 1.625832 5.643960 0.000000 3.996128 4.114863 5.334120 3.423204 3.803528 3.961482 3.176990 3.384950 0.962846 6.879257 2.666283 1.685087 4.511053 4.990448 3.152443 5.281363 0.000000 3.977211 4.413520 5.214954 3.306240 3.635409 3.529588 3.146855 2.725066 1.535745 6.322093 2.899512 2.053732 3.807668 4.282958 3.608037 4.583858 0.979547 0.000000 5.461594 6.040580 6.410312 5.545038 4.177322 3.768298 3.592323 0.974413 4.725718 6.565021 3.132531 3.270437 3.643889 3.209182 3.979787 4.611856 3.971144 3.473752 0.000000 4.932075 5.342721 5.955527 5.159328 3.646690 3.471626 2.910703 1.521700 4.292385 6.527754 2.252482 2.542950 3.717249 3.396842 3.048919 4.702160 3.574541 3.279449 0.964961 0.000000 4.162652 5.523094 3.583235 4.153922 4.038892 3.285699 4.931959 5.804356 6.348572 0.962489 6.295098 6.388832 2.643912 3.186815 6.973389 1.655399 6.579577 5.925049 6.265209 6.340938 0.000000 3.875831 5.222361 3.312253 3.624973 4.073690 3.430723 4.967871 6.002732 5.944680 1.535232 6.326300 6.296153 2.962016 3.715462 6.973222 2.089725 6.292181 5.678845 6.568517 6.597830 0.982708 0.000000 5.429397 6.375176 5.806611 5.782680 4.055872 3.293180 4.087606 2.985224 6.246132 4.851710 4.558690 4.980279 2.656334 1.679849 5.371574 3.244769 5.803886 5.146312 2.744500 3.112932 4.653446 5.308985 0.000000 6.168484 7.189537 6.503777 6.379479 4.866702 4.008537 4.929005 3.293614 6.802181 5.184068 5.364875 5.687285 3.096068 2.155566 6.218038 3.562374 6.329312 5.581203 3.145611 3.729279 4.857611 5.542943 0.961815 0.000000 5.369794 6.196944 5.972781 5.646749 3.965292 3.306083 3.762080 2.134131 5.681360 5.450316 3.938071 4.306768 2.852162 2.034039 4.780005 3.652276 5.130557 4.510534 1.770517 2.211966 5.210226 5.738147 0.983601 1.539004 0.000000 3.830554 4.994287 3.424606 3.107820 4.556824 4.168786 5.357123 6.603662 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6.359876 0.000000 4.156931 5.237679 3.828238 3.266882 4.962845 4.631164 5.584387 6.701477 4.345443 3.559179 6.632083 6.136105 4.551991 5.505636 7.299005 4.063330 5.107410 4.932319 7.401686 7.197035 3.292636 2.326469 7.268345 7.724601 7.295916 0.965439 0.000000 2.843890 4.004701 2.894913 1.872544 3.533413 3.261332 4.075502 5.387774 2.964953 3.379724 5.097274 4.627835 3.426254 4.411248 5.771021 3.199352 3.757234 3.618157 6.025352 5.737007 3.104384 2.222254 6.115866 6.674849 6.037686 0.971548 1.536026 0.000000 4.709985 5.741858 5.448121 4.137581 3.978982 3.316239 3.770950 1.892504 3.123369 5.435719 3.766305 3.316684 2.749178 3.117753 4.689727 3.423715 2.771165 1.800612 2.838539 3.071551 4.744521 4.468938 4.000362 4.279468 3.459684 4.214796 5.138160 3.999024 0.000000 4.150559 5.308615 4.716472 3.752675 3.377741 2.561613 3.389315 2.175013 3.229727 4.503340 3.772795 3.482938 1.790825 2.257506 4.731189 2.444182 3.144514 2.272590 2.976262 3.159649 3.836132 3.655141 3.440471 3.791061 3.097229 3.698498 4.657920 3.506613 0.982719 0.000000 5.461040 6.556362 6.081530 4.768359 4.830122 4.093405 4.702626 2.595158 3.781771 5.690601 4.720286 4.222487 3.288460 3.641777 5.632374 3.781543 3.439088 2.465316 3.565362 3.940309 4.889446 4.592533 4.528359 4.630781 4.072960 4.303145 5.195753 4.289232 0.965064 1.559739 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6497,-1.0625,-.7797;-1.9152,-2.3539,-1.2267;-2.5176,-.1224,-1.3308;-1.7637,-1.023,.6465;-.2564,-.7024,-1.1841;.054,.2366,-.8655;.4527,-1.3767,-.9107;3.1114,.1168,.7593;-.2953,-1.6281,1.8186;-2.2411,2.8983,-1.0305;1.593,-2.2849,-.3253;1.3038,-2.2888,.6214;.5288,1.5523,-.3767;1.2894,1.8326,-.9378;1.5947,-3.2031,-.6249;-.1969,2.2198,-.4401;.6016,-1.7872,2.1506;1.0004,-.8912,2.1934;3.5699,-.2539,-.0191;3.0197,-1.0244,-.2531;-1.6773,3.1264,-.2805;-2.0252,2.5904,.4683;2.8606,1.7788,-1.7604;3.4244,2.5368,-1.5622;3.2008,1.0499,-1.1907;-2.3835,1.4893,1.821;-3.3212,1.482,2.0509;-2.2089,.607,1.4537;1.7591,.7215,1.9372;1.248,1.1434,1.2115;1.8408,1.3842,2.634; 0.5050479 0.3880200 0.3243969 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.20D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 7.34901058e-01 1.08652860e+00 1.02310568e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002350729 0.007669017 -0.001905959 0.008123251 -0.003067543 -0.005232631 -0.007258762 -0.006936834 -0.001058282 0.000128834 0.001360428 0.008728802 0.000141336 0.001190127 -0.000608488 0.002549885 -0.002288730 -0.000971168 -0.001995569 -0.002487674 0.000837038 0.000393289 -0.001916411 0.003294442 0.000391484 -0.003423952 0.000566006 -0.001189351 -0.001629576 -0.003228453 -0.000174100 0.003884385 -0.000512394 0.000334808 0.000256696 -0.000172913 -0.001463002 0.001808638 0.002132309 -0.000262574 -0.001453753 0.001038847 0.001552810 -0.000234587 -0.001535543 0.001347805 0.001551083 -0.000401402 0.002032670 0.001427123 0.000270913 -0.002540450 0.001378737 0.000955076 -0.001333851 0.002900424 -0.000647186 0.003070538 -0.003051605 -0.002709239 -0.002301414 0.001082433 0.001646359 0.000821476 -0.000906539 0.001489212 -0.000597163 -0.000712548 -0.002712906 -0.003074572 0.002446023 0.001458931 0.002006977 0.000728915 0.000170824 -0.002084208 0.001114439 0.002128669 -0.000623705 -0.003571954 -0.000665070 0.005051835 0.002391799 -0.002363589 0.002396861 0.001125174 -0.001430540 -0.002614924 -0.001490436 -0.001407327 -0.000479487 0.000856700 0.002845664 0.008728802 0.002624639 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.03978163665 -1013.03978270930 -0.000001072649 -1013.03978271367 -0.000000004369 -1013.03978272013 -0.000000006455 -1013.03978272040 -0.000000000275 -1013.03978272045 -0.000000000044 -1013.03978272 6 1.009733295672e+03 -4.573834926203e+03 1.464192438997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT41056.300S Fri Sep 30 00:35:48 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.967475 -0.427043 -0.416097 -0.426042 -0.952348 0.604555 0.592464 0.343414 0.298075 0.308543 -0.800183 0.439828 -1.001034 0.482153 0.348874 0.532063 -0.649199 0.366450 -0.652169 0.320731 -0.731479 0.425293 -0.749986 0.324018 0.416557 -0.618310 0.303036 0.323142 -0.703912 0.377974 0.353157 -0.00000 -24.65994 -24.65122 -24.65077 -19.16771 -19.14168 -19.13361 -19.13300 -19.13180 -19.12588 -19.12437 -19.12281 -19.11871 -6.87347 -1.21170 -1.16822 -1.16635 -1.06873 -1.03136 -1.03061 -1.02375 -1.01726 -1.01341 -1.00697 -1.00518 -0.99826 -0.59766 -0.58507 -0.55649 -0.55211 -0.54557 -0.54380 -0.53704 -0.53240 -0.52756 -0.52574 -0.52235 -0.51366 -0.50205 -0.44920 -0.43965 -0.43135 -0.42713 -0.41786 -0.41483 -0.40920 -0.40330 -0.40218 -0.39796 -0.39404 -0.38683 -0.38147 -0.37964 -0.36804 -0.34301 -0.33743 -0.33102 -0.32908 -0.32838 -0.32381 -0.32258 -0.31824 -0.00571 0.01793 0.02390 0.02899 0.05300 0.06039 0.07208 0.07736 0.08086 0.10502 0.10963 0.11375 0.11963 0.12560 0.13235 0.13770 0.14380 0.15259 0.15595 0.16007 0.16530 0.17490 0.17988 0.18035 0.18499 0.18832 0.19307 0.19955 0.20298 0.20730 0.21472 0.21797 0.23237 0.23547 0.23589 0.23872 0.24484 0.24812 0.25197 0.25646 0.26437 0.26664 0.26978 0.27242 0.27576 0.27749 0.28266 0.28773 0.29345 0.30017 0.30193 0.30656 0.31168 0.31525 0.33022 0.34052 0.34745 0.35088 0.35659 0.37616 0.37946 0.38513 0.38990 0.41808 0.42371 0.43976 0.45375 0.46335 0.47213 0.48908 0.49928 0.50685 0.51246 0.52021 0.52096 0.53779 0.54044 0.55187 0.55643 0.56967 0.57410 0.57833 0.58162 0.59229 0.59843 0.60850 0.61841 0.63387 0.64980 0.65833 0.66219 0.68865 0.70099 0.71441 0.72904 0.78303 0.92204 0.93505 0.95360 0.95613 0.96514 0.97721 0.98745 0.99415 1.00105 1.00515 1.01645 1.02565 1.03742 1.04422 1.05560 1.06102 1.07385 1.07954 1.08127 1.09440 1.10699 1.10909 1.11611 1.12481 1.14301 1.16076 1.16965 1.19192 1.21293 1.22062 1.23809 1.25087 1.26609 1.27267 1.28272 1.28481 1.30284 1.31514 1.33055 1.33415 1.34038 1.34822 1.35390 1.35851 1.37589 1.37831 1.39059 1.39571 1.41581 1.41768 1.42351 1.43131 1.43557 1.44809 1.44903 1.46183 1.46901 1.47818 1.49036 1.49580 1.51780 1.52936 1.53780 1.54451 1.57884 1.58247 1.59221 1.61259 1.62917 1.64162 1.64729 1.65597 1.66523 1.67858 1.68961 1.72501 1.73246 1.74385 1.75582 1.77164 1.79392 1.80913 1.82181 1.88978 1.93736 1.98710 2.01078 2.02329 2.02783 2.03634 2.04384 2.05687 2.06578 2.11816 2.17627 2.21264 2.22769 2.24105 2.27510 2.28196 2.28542 2.32206 2.33831 2.35321 2.37454 2.38962 2.40879 2.41572 2.45517 2.46311 2.54357 2.58454 2.60288 2.63366 2.63782 2.67004 2.68485 2.70097 2.70786 2.73078 2.74099 2.75315 2.79853 2.81275 2.83840 2.85270 2.88421 2.95670 3.07070 3.08046 3.08476 3.09363 3.09926 3.11598 3.12154 3.12820 3.13398 3.13765 3.15282 3.17443 3.17606 3.18353 3.19940 3.20764 3.23199 3.27682 3.29670 3.30298 3.31517 3.33003 3.33218 3.33895 3.35722 3.39536 3.45967 3.64254 3.68876 3.69643 3.70497 3.72275 3.72577 3.73756 3.74713 3.77124 3.79824 3.80184 3.80395 3.81876 3.82941 3.84045 3.88185 3.89239 3.90244 3.91045 3.91736 3.92581 3.92915 3.94296 3.95490 3.96326 3.98186 4.01043 4.08183 4.23747 4.25424 4.39414 4.63290 4.65144 4.99569 5.00537 5.01819 5.02705 5.03658 5.04816 5.05347 5.09429 5.14178 5.36402 5.38436 5.39925 5.40925 5.43166 5.43771 5.45656 5.49736 5.56161 5.64021 5.64778 5.65716 5.66436 5.67195 5.69330 5.70395 5.73195 5.78686 6.31574 6.32454 6.34588 6.40468 6.41688 6.44179 6.51344 6.60543 6.63989 14.55236 49.87470 49.87951 49.90081 49.91283 49.91510 49.92683 49.94341 49.95701 49.98633 66.82871 66.83446 66.85416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.957975 -0.391717 -0.404105 -0.443143 -0.880204 0.589537 0.565874 0.330989 0.299387 0.308040 -0.772684 0.386535 -0.935217 0.459980 0.363336 0.492625 -0.654422 0.377024 -0.683605 0.354865 -0.711889 0.410908 -0.750030 0.324930 0.409727 -0.689333 0.329696 0.342353 -0.706826 0.365257 0.354134 -0.00000 8.22226874e-01 1.20396269e+00 9.88886669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0899 3.0602 2.5135 4.4777 -86.4182 -80.0080 -90.6474 -2.6649 -5.0023 5.0366 -0.7270 5.6832 -4.9562 -2.6649 -5.0023 5.0366 -79.4661 -39.7773 15.2390 61.0808 63.6697 38.2846 -7.5758 28.5550 -18.8637 25.0427 -2147.1978 -1462.5683 -947.0486 26.4142 -117.8410 36.2580 11.1424 50.5977 91.1256 -470.6485 -468.5839 -399.4504 5.5705 -35.0052 -4.7458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0397827 4.324E-9 1.022E-5 0.5624849,-1.2415691,0.6790841,-0.2111645,-5.8802033,-3.44388 C01 [X(B1F3H18O9)] -0.6452266 1.0168106 1.2857911 -0.000009904 0.000008580 0.000006806 -0.000002754 -0.000004077 -0.000007472 -0.000011730 -0.000002385 -0.000002620 -0.000002628 -0.000002547 -0.000009256 -0.000014538 -0.000018305 -0.000002333 0.000013959 0.000005099 -0.000011849 -0.000010871 -0.000010319 -0.000000776 0.000002018 -0.000006854 0.000013133 0.000001172 -0.000007447 -0.000005232 -0.000001141 0.000001768 -0.000003256 0.000008166 0.000021239 -0.000001909 0.000002645 -0.000016267 0.000013851 0.000019575 0.000020034 0.000009707 -0.000013021 0.000006033 0.000005932 -0.000005280 -0.000013831 -0.000007011 -0.000019761 -0.000013852 0.000005209 0.000005627 -0.000007995 -0.000013058 -0.000007943 0.000000087 0.000012500 0.000009244 0.000005178 -0.000001773 0.000006735 -0.000007088 -0.000003224 -0.000008302 0.000021205 0.000005989 -0.000002008 0.000012572 -0.000008750 0.000022232 0.000006052 0.000004281 0.000001644 0.000000375 0.000009267 -0.000003315 0.000009331 -0.000005380 -0.000010743 -0.000006939 0.000015959 0.000002937 -0.000000268 0.000003665 -0.000002426 0.000001130 -0.000009687 0.000008929 0.000018273 -0.000030628 0.000009204 -0.000010007 0.000009639 0.000012278 -0.000008776 0.000008275 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4921,-1.7673,-1.0486;1.4832,-2.2234,-1.9134;-.6765,-2.5203,-1.1382;.9781,-1.8184,.2967;.1644,-.355,-1.4128;-.5455,.0926,-.8003;.9665,.266,-1.4691;.5152,3.1671,.3933;2.1385,-.4008,1.0317;-3.3128,-1.8237,.2243;2.1491,1.2943,-1.3599;2.4756,1.0449,-.4592;-1.52,.761,.0937;-1.9036,1.5298,-.3895;2.8818,1.1593,-1.9744;-2.2389,.1309,.3434;2.5094,.4785,1.2024;1.7454,.9968,1.536;.6153,3.5398,-.5037;1.1753,2.8811,-.9551;-3.1784,-1.205,.9534;-2.443,-1.5927,1.4805;-1.9875,3.0454,-1.3084;-2.5478,3.7144,-.896;-1.0651,3.3055,-1.078;-.9622,-2.0437,2.3605;-.9738,-2.9638,2.6527;-.2686,-2.0054,1.6813;.2498,1.9573,1.8242;-.4676,1.48,1.3517;-.0895,2.1558,2.7056; Gaussian 16 GINC-CIBELES2-099 LAMSABHI Optimization 9Agua-BF3 CONF111 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4921,-1.7673,-1.0486;1.4832,-2.2234,-1.9134;-.6765,-2.5203,-1.1382;.9781,-1.8184,.2967;.1644,-.355,-1.4128;-.5455,.0926,-.8003;.9665,.266,-1.4691;.5152,3.1671,.3933;2.1385,-.4008,1.0317;-3.3128,-1.8237,.2243;2.1491,1.2943,-1.3599;2.4756,1.0449,-.4592;-1.52,.761,.0937;-1.9036,1.5298,-.3895;2.8818,1.1593,-1.9744;-2.2389,.1309,.3434;2.5094,.4785,1.2024;1.7454,.9968,1.536;.6153,3.5398,-.5037;1.1753,2.8811,-.9551;-3.1784,-1.205,.9534;-2.443,-1.5927,1.4805;-1.9875,3.0454,-1.3084;-2.5478,3.7144,-.896;-1.0651,3.3055,-1.078;-.9622,-2.0437,2.3605;-.9738,-2.9638,2.6527;-.2686,-2.0054,1.6813;.2498,1.9573,1.8242;-.4676,1.48,1.3517;-.0895,2.1558,2.7056; Optimization 9Agua-BF3 CONF111 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF111/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 13 14 16 17 18 19 19 21 22 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 21 12 15 17 14 16 30 23 21 18 29 20 25 22 26 24 25 27 28 30 31 1.3921 1.3931 1.4313 1.4949 1.039 1.016 1.4817 1.5709 0.9765 1.8925 0.9695 0.9656 0.9899 0.9658 1.7558 0.9858 0.988 1.7908 1.7744 1.7433 0.9817 1.8006 0.9752 1.7912 0.9844 1.7806 0.9652 0.9857 0.9654 0.9715 0.9827 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 6 7 7 12 6 6 6 14 14 16 9 9 12 8 8 20 10 10 16 14 14 24 22 22 27 8 8 8 18 18 30 13 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 14 16 30 16 30 30 12 18 18 20 25 25 16 22 22 24 25 25 27 28 28 18 30 31 30 31 31 29 112.3404 109.2937 108.3192 109.0214 108.1264 109.7077 114.4 114.6955 107.9892 98.4297 115.8068 107.0654 108.1786 110.0829 102.6167 109.762 105.0623 120.4048 96.8095 103.9402 97.8312 103.077 98.5314 107.5739 107.568 104.8283 94.9677 113.4647 93.443 105.102 112.3941 103.7773 104.9326 95.9396 92.8258 127.4655 105.6844 123.2242 106.4052 164.1054 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 19 11 13 13 17 21 19 5 5 19 11 13 13 17 21 19 6 7 8 12 14 16 18 22 25 6 7 8 12 14 16 18 22 25 13 11 29 17 23 21 29 26 23 13 11 29 17 23 21 29 26 23 8 2 5 1 8 1 1 1 1 8 2 5 1 8 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.5616 162.3627 166.9531 162.1972 169.7974 172.2828 174.9557 172.6126 180.7636 187.2183 180.8029 193.0717 170.2981 169.7586 187.7957 171.3699 174.6393 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 15 15 6 6 14 14 30 30 6 6 16 16 30 30 9 9 9 12 12 12 8 8 20 20 20 20 20 25 25 25 6 14 16 10 10 16 16 8 18 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 13 13 13 21 21 21 21 29 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 21 21 21 21 21 21 23 23 23 23 23 23 29 29 29 29 29 29 23 23 23 23 29 29 29 29 29 29 30 30 30 26 26 26 26 30 30 30 6 7 6 7 6 7 12 15 12 15 14 16 30 14 16 30 9 18 9 18 10 22 10 22 10 22 24 25 24 25 24 25 8 30 31 8 30 31 14 24 14 24 18 30 31 18 30 31 29 29 29 27 28 27 28 13 13 13 -177.8762 -52.2944 60.139 -174.2792 -58.6471 66.9347 -49.7336 63.7353 76.2738 -170.2573 -160.0388 -39.6676 89.5757 71.5826 -168.0462 -38.8029 26.6086 -77.5721 -91.6794 164.1399 -36.5913 68.9958 84.8767 -169.5363 -149.0198 -43.4327 -174.7039 -69.4509 63.0767 168.3297 -70.3925 34.8604 -120.0228 -26.3459 96.3033 -22.7469 70.9299 -166.4209 -37.1172 76.726 68.4185 -177.7383 23.0603 -82.5551 166.4824 131.0541 25.4387 -85.5238 47.3684 -65.6677 170.0066 -53.0961 60.0815 -161.1504 -47.9728 28.9061 -68.071 159.4027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00085 0.00097 0.00127 0.00147 0.00214 0.00225 0.00309 0.00313 0.00355 0.00422 0.00560 0.00586 0.00610 0.00658 0.00697 0.00737 0.00797 0.00883 0.00915 0.00996 0.01035 0.01103 0.01167 0.01198 0.01244 0.01265 0.01285 0.01445 0.01493 0.01580 0.01645 0.01742 0.01807 0.01913 0.02006 0.02127 0.02175 0.02231 0.02386 0.02494 0.02746 0.02906 0.03081 0.03401 0.03937 0.04218 0.04636 0.04976 0.05357 0.05445 0.06341 0.06795 0.07066 0.07858 0.08520 0.08839 0.09038 0.09989 0.12406 0.14319 0.19264 0.19798 0.22720 0.27721 0.29961 0.33203 0.35281 0.37067 0.40033 0.42557 0.42864 0.43718 0.44295 0.45253 0.46238 0.46248 0.46911 0.47837 0.49264 0.50459 0.52487 0.52584 0.52597 0.52684 0.52716 0.99505 Angle between quadratic step and forces= 69.09 degrees. 1 2 3 0.00113243 0.00000150 0.00000000 0.00000164 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63076 2.63250 2.70476 2.82489 1.96343 1.91994 2.80010 2.96861 1.84539 3.57631 1.83202 1.82472 1.87073 1.82509 3.31800 1.86285 1.86699 3.38417 3.35316 3.29444 1.85518 3.40266 1.84293 3.38494 1.86024 3.36485 1.82395 1.86266 1.82442 1.83596 1.85707 1.82371 1.96071 1.90754 1.89053 1.90278 1.88716 1.91476 1.99666 2.00181 1.88477 1.71792 2.02121 1.86864 1.88807 1.92131 1.79100 1.91571 1.83368 2.10146 1.68965 1.81410 1.70748 1.79903 1.71970 1.87752 1.87742 1.82960 1.65750 1.98033 1.63089 1.83438 1.96165 1.81126 1.83142 1.67446 1.62012 2.22469 1.84454 2.15067 1.85712 2.86418 3.10833 3.22121 2.83376 2.91388 2.83087 2.96352 3.00690 3.05355 3.01266 3.15492 3.26758 3.15561 3.36974 2.97226 2.96285 3.27765 2.99097 3.04803 -3.10453 -0.91271 1.04962 -3.04175 -1.02358 1.16823 -0.86801 1.11239 1.33123 -2.97155 -2.79320 -0.69233 1.56339 1.24935 -2.93296 -0.67724 0.46441 -1.35389 -1.60011 2.86478 -0.63864 1.20420 1.48138 -2.95897 -2.60089 -0.75804 -3.04916 -1.21215 1.10090 2.93791 -1.22858 0.60843 -2.09479 -0.45982 1.68081 -0.39701 1.23796 -2.90459 -0.64782 1.33912 1.19413 -3.10212 0.40248 -1.44086 2.90567 2.28733 0.44399 -1.49267 0.82673 -1.14612 2.96717 -0.92670 1.04862 -2.81260 -0.83728 0.50451 -1.18806 2.78210 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00008 0.00006 -0.00009 -0.00002 0.00040 0.00046 0.00004 -0.00098 -0.00000 0.00002 0.00007 0.00000 -0.00055 0.00003 0.00006 0.00022 -0.00007 -0.00028 0.00009 -0.00059 0.00001 0.00038 -0.00005 0.00069 0.00000 -0.00004 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00006 0.00004 0.00001 -0.00001 -0.00002 -0.00010 -0.00034 -0.00018 -0.00104 -0.00002 -0.00020 -0.00061 -0.00028 -0.00018 -0.00000 0.00118 0.00018 0.00004 -0.00047 -0.00007 -0.00034 -0.00007 -0.00049 -0.00006 -0.00020 -0.00136 0.00046 0.00005 0.00180 -0.00071 0.00001 0.00124 0.00097 0.00146 -0.00040 -0.00264 -0.00003 -0.00054 0.00008 0.00003 -0.00033 0.00049 0.00030 -0.00009 0.00020 -0.00013 -0.00048 0.00023 0.00006 -0.00068 -0.00002 0.00011 0.00054 0.00046 -0.00046 -0.00012 0.00096 0.00037 0.00101 0.00042 0.00096 0.00037 0.00078 0.00028 0.00038 -0.00012 -0.00050 -0.00118 -0.00032 0.00000 -0.00068 0.00018 -0.00022 -0.00025 0.00094 0.00091 0.00164 0.00149 0.00057 0.00042 0.00169 0.00154 -0.00046 -0.00022 0.00066 0.00091 -0.00075 -0.00051 -0.00017 0.00107 -0.00120 -0.00012 0.00111 -0.00115 -0.00011 -0.00147 -0.00036 -0.00172 -0.00008 0.00028 -0.00124 -0.00020 0.00015 -0.00136 0.00313 0.00346 0.00285 -0.00211 -0.00171 -0.00142 -0.00102 -0.00260 -0.00414 -0.00061 0.00003 0.00000 -0.00008 0.00006 -0.00009 -0.00002 0.00040 0.00046 0.00004 -0.00098 -0.00000 0.00002 0.00007 0.00000 -0.00055 0.00003 0.00006 0.00022 -0.00007 -0.00028 0.00009 -0.00059 0.00001 0.00038 -0.00005 0.00069 0.00000 -0.00004 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00006 0.00004 0.00001 -0.00001 -0.00002 -0.00010 -0.00034 -0.00018 -0.00104 -0.00002 -0.00020 -0.00061 -0.00028 -0.00018 -0.00000 0.00118 0.00018 0.00004 -0.00047 -0.00007 -0.00034 -0.00007 -0.00049 -0.00006 -0.00020 -0.00136 0.00046 0.00005 0.00180 -0.00071 0.00001 0.00124 0.00097 0.00146 -0.00040 -0.00264 -0.00003 -0.00054 0.00008 0.00003 -0.00033 0.00049 0.00030 -0.00009 0.00020 -0.00013 -0.00047 0.00023 0.00006 -0.00068 -0.00002 0.00011 0.00054 0.00046 -0.00046 -0.00012 0.00096 0.00037 0.00101 0.00042 0.00096 0.00037 0.00078 0.00028 0.00038 -0.00012 -0.00050 -0.00118 -0.00032 0.00000 -0.00068 0.00018 -0.00022 -0.00025 0.00094 0.00091 0.00164 0.00149 0.00057 0.00042 0.00169 0.00154 -0.00046 -0.00022 0.00066 0.00091 -0.00075 -0.00051 -0.00017 0.00106 -0.00120 -0.00012 0.00111 -0.00115 -0.00011 -0.00147 -0.00036 -0.00172 -0.00008 0.00028 -0.00124 -0.00020 0.00016 -0.00136 0.00313 0.00346 0.00285 -0.00211 -0.00171 -0.00142 -0.00102 -0.00260 -0.00414 -0.00061 2.63079 2.63250 2.70468 2.82494 1.96334 1.91992 2.80050 2.96908 1.84542 3.57534 1.83202 1.82475 1.87081 1.82509 3.31745 1.86288 1.86705 3.38439 3.35308 3.29416 1.85527 3.40207 1.84294 3.38532 1.86020 3.36554 1.82395 1.86262 1.82441 1.83597 1.85706 1.82372 1.96069 1.90757 1.89047 1.90282 1.88718 1.91475 1.99663 2.00171 1.88443 1.71774 2.02017 1.86862 1.88787 1.92070 1.79071 1.91553 1.83368 2.10264 1.68982 1.81414 1.70701 1.79897 1.71936 1.87745 1.87692 1.82954 1.65730 1.97897 1.63135 1.83443 1.96344 1.81055 1.83143 1.67570 1.62108 2.22615 1.84414 2.14803 1.85709 2.86364 3.10841 3.22124 2.83343 2.91437 2.83118 2.96344 3.00710 3.05342 3.01218 3.15515 3.26764 3.15493 3.36971 2.97238 2.96339 3.27811 2.99051 3.04791 -3.10357 -0.91234 1.05063 -3.04133 -1.02263 1.16860 -0.86724 1.11267 1.33161 -2.97167 -2.79370 -0.69351 1.56307 1.24936 -2.93364 -0.67706 0.46419 -1.35414 -1.59917 2.86569 -0.63700 1.20569 1.48195 -2.95854 -2.59920 -0.75650 -3.04962 -1.21236 1.10156 2.93881 -1.22934 0.60792 -2.09496 -0.45876 1.67961 -0.39713 1.23907 -2.90574 -0.64792 1.33765 1.19377 -3.10384 0.40240 -1.44058 2.90443 2.28712 0.44415 -1.49403 0.82986 -1.14266 2.97002 -0.92881 1.04691 -2.81403 -0.83831 0.50190 -1.19220 2.78149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.005498 0.001133 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.366405e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.8908745924 31 31 31 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) -0.0342378021 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392137 0.000000 1.393059 2.313648 0.000000 1.431296 2.302908 2.299766 0.000000 1.494866 2.341125 2.339015 2.392963 0.000000 2.144152 3.273912 2.637872 2.678921 1.039000 0.000000 2.129772 2.580975 3.251493 2.731803 1.015990 1.662463 0.000000 5.140758 5.942676 6.009284 5.007874 3.973680 3.464429 3.476879 0.000000 2.984183 3.524886 4.138141 1.973919 3.142416 3.286809 2.841084 3.971402 0.000000 4.012546 5.265941 3.048216 4.291478 4.114325 3.518418 5.054366 6.292004 5.691414 0.000000 3.495100 3.622779 4.752265 3.715438 2.581094 3.003032 1.570923 3.041439 2.931378 6.485599 0.000000 3.491393 3.712361 4.806959 3.318496 2.865440 3.185946 1.975791 3.012210 2.103899 6.496200 0.989949 0.000000 3.427179 4.685524 3.604959 3.596530 2.520366 1.481750 2.978330 3.165629 3.951427 3.148220 3.982411 4.043642 0.000000 4.128510 5.280077 4.297631 4.470537 2.979295 2.019589 3.316720 3.023910 4.699478 3.688930 4.173878 4.406487 0.985777 0.000000 3.890049 3.661006 5.186509 4.201034 3.161140 3.776644 2.172911 3.903580 3.467409 7.218369 0.965797 1.572869 4.879728 5.054627 0.000000 3.605471 4.948731 3.415455 3.761824 3.016015 2.043777 3.684891 4.099472 4.462915 2.233349 4.848607 4.868858 0.987969 1.614444 5.714141 0.000000 3.765628 4.249890 4.961917 2.905347 3.610178 3.673180 3.092319 3.443850 0.969465 6.336754 2.713043 1.755812 4.188717 4.807726 3.270190 4.837895 0.000000 3.986390 4.726231 5.038522 3.170238 3.608710 3.394720 3.189268 2.743907 1.536947 5.938073 2.938977 2.125177 3.577521 4.160135 3.693348 4.248124 0.981721 0.000000 5.336341 5.996212 6.228593 5.429760 4.024775 3.649468 3.431167 0.976538 4.495008 6.687785 2.850814 3.112327 3.555067 3.224618 3.600839 4.525989 3.983685 3.450208 0.000000 4.699209 5.202809 5.712900 4.867344 3.421051 3.280387 2.673308 1.528292 3.955427 6.608191 1.905217 2.303926 3.586028 3.409617 2.629754 4.572326 3.493851 3.175034 0.975237 0.000000 4.218594 5.566434 3.516257 4.252513 4.182738 3.419160 5.021185 5.750725 5.377869 0.965603 6.322902 6.246943 2.711823 3.302609 7.133523 1.743344 5.936927 5.425019 6.247235 6.268358 0.000000 3.878358 5.227872 3.292170 3.627145 4.086766 3.412088 4.876437 5.708609 4.755162 1.545302 6.122866 5.908595 2.883529 3.679380 6.918313 2.074971 5.375261 4.924545 6.295455 6.248090 0.984399 0.000000 5.420137 6.338161 5.720569 5.918447 4.025438 3.325174 4.059253 3.028871 5.863077 5.273855 4.492225 4.964075 2.720895 1.774415 5.264110 3.359468 5.754610 5.120715 2.768877 3.186704 4.959797 5.431179 0.000000 6.270026 7.248578 6.513988 6.668345 4.917625 4.139567 4.956914 3.368083 6.527775 5.701790 5.304033 5.705388 3.280055 2.333249 6.096902 3.804322 6.360050 5.633067 3.192199 3.815704 5.293194 5.815852 0.965193 0.000000 5.306449 6.144939 5.839020 5.684948 3.875900 3.266466 3.676829 2.163595 5.333818 5.749448 3.801959 4.246079 2.838037 2.080911 4.581193 3.670972 5.095990 4.479005 1.791235 2.283529 5.379267 5.695321 0.985679 1.548838 0.000000 3.716683 4.927292 3.542534 2.841663 4.284783 3.837704 4.870399 5.762389 3.752223 3.183876 5.887610 5.413763 3.649087 4.606405 6.620222 3.229210 4.444667 4.154025 6.470552 6.309979 2.755916 1.780602 6.357025 6.802592 6.359876 0.000000 4.156931 5.237679 3.828238 3.266882 4.962845 4.631164 5.584387 6.701477 4.345443 3.559179 6.632083 6.136105 4.551991 5.505636 7.299005 4.063330 5.107410 4.932319 7.401686 7.197035 3.292636 2.326469 7.268345 7.724601 7.295916 0.965439 0.000000 2.843890 4.004701 2.894913 1.872544 3.533413 3.261332 4.075502 5.387774 2.964953 3.379724 5.097274 4.627835 3.426254 4.411248 5.771021 3.199352 3.757234 3.618157 6.025352 5.737007 3.104384 2.222254 6.115866 6.674849 6.037686 0.971548 1.536026 0.000000 4.709985 5.741858 5.448121 4.137581 3.978982 3.316239 3.770950 1.892504 3.123369 5.435719 3.766305 3.316684 2.749178 3.117753 4.689727 3.423715 2.771165 1.800612 2.838539 3.071551 4.744521 4.468938 4.000362 4.279468 3.459684 4.214796 5.138160 3.999024 0.000000 4.150559 5.308615 4.716472 3.752675 3.377741 2.561613 3.389315 2.175013 3.229727 4.503340 3.772795 3.482938 1.790825 2.257506 4.731189 2.444182 3.144514 2.272590 2.976262 3.159649 3.836132 3.655141 3.440471 3.791061 3.097229 3.698498 4.657920 3.506613 0.982719 0.000000 5.461040 6.556362 6.081530 4.768359 4.830122 4.093405 4.702626 2.595158 3.781771 5.690601 4.720286 4.222487 3.288460 3.641777 5.632374 3.781543 3.439088 2.465316 3.565362 3.940309 4.889446 4.592533 4.528359 4.630781 4.072960 4.303145 5.195753 4.289232 0.965064 1.559739 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6497,-1.0625,-.7797;-1.9152,-2.3539,-1.2267;-2.5176,-.1224,-1.3308;-1.7637,-1.023,.6465;-.2564,-.7024,-1.1841;.054,.2366,-.8655;.4527,-1.3767,-.9107;3.1114,.1168,.7593;-.2953,-1.6281,1.8186;-2.2411,2.8983,-1.0305;1.593,-2.2849,-.3253;1.3038,-2.2888,.6214;.5288,1.5523,-.3767;1.2894,1.8326,-.9378;1.5947,-3.2031,-.6249;-.1969,2.2198,-.4401;.6016,-1.7872,2.1506;1.0004,-.8912,2.1934;3.5699,-.2539,-.0191;3.0197,-1.0244,-.2531;-1.6773,3.1264,-.2805;-2.0252,2.5904,.4683;2.8606,1.7788,-1.7604;3.4244,2.5368,-1.5622;3.2008,1.0499,-1.1907;-2.3835,1.4893,1.821;-3.3212,1.482,2.0509;-2.2089,.607,1.4537;1.7591,.7215,1.9372;1.248,1.1434,1.2115;1.8408,1.3842,2.634; 0.5050479 0.3880200 0.3243969 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= 394 RedAO= T EigKep= 1.20D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03978272045 -1013.03978272 1 1.009733301245e+03 -4.573834935934e+03 1.464192443155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.36D+01 9.07D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.10D+00 1.44D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.98D-02 1.80D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.56D-05 9.17D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.82D-07 2.97D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.44D-10 1.40D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.04D-13 3.25D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.13D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.611 -1.573 118.723 -1.122 -0.421 113.586 107.686 -1.037 112.421 -0.372 0.460 106.735 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10871.200S Fri Sep 30 00:58:28 2022 -24.65994 -24.65122 -24.65077 -19.16771 -19.14168 -19.13361 -19.13300 -19.13180 -19.12588 -19.12437 -19.12281 -19.11871 -6.87347 -1.21170 -1.16822 -1.16635 -1.06874 -1.03136 -1.03061 -1.02375 -1.01726 -1.01341 -1.00697 -1.00518 -0.99826 -0.59766 -0.58507 -0.55649 -0.55211 -0.54557 -0.54380 -0.53704 -0.53240 -0.52756 -0.52574 -0.52235 -0.51366 -0.50205 -0.44920 -0.43965 -0.43135 -0.42713 -0.41786 -0.41483 -0.40920 -0.40330 -0.40218 -0.39796 -0.39404 -0.38683 -0.38147 -0.37964 -0.36804 -0.34301 -0.33743 -0.33102 -0.32908 -0.32838 -0.32381 -0.32258 -0.31824 -0.00571 0.01793 0.02390 0.02899 0.05300 0.06039 0.07208 0.07736 0.08086 0.10502 0.10963 0.11375 0.11963 0.12560 0.13235 0.13770 0.14380 0.15259 0.15595 0.16007 0.16530 0.17490 0.17988 0.18035 0.18499 0.18832 0.19307 0.19955 0.20298 0.20730 0.21472 0.21797 0.23237 0.23547 0.23589 0.23872 0.24484 0.24812 0.25197 0.25646 0.26437 0.26664 0.26978 0.27242 0.27576 0.27749 0.28266 0.28773 0.29345 0.30017 0.30193 0.30656 0.31168 0.31525 0.33022 0.34052 0.34745 0.35088 0.35659 0.37616 0.37946 0.38513 0.38990 0.41808 0.42371 0.43976 0.45375 0.46335 0.47213 0.48908 0.49928 0.50685 0.51246 0.52021 0.52096 0.53779 0.54044 0.55187 0.55643 0.56967 0.57410 0.57833 0.58162 0.59229 0.59843 0.60850 0.61841 0.63387 0.64980 0.65833 0.66219 0.68865 0.70099 0.71441 0.72904 0.78303 0.92204 0.93505 0.95360 0.95613 0.96514 0.97721 0.98745 0.99415 1.00105 1.00515 1.01645 1.02565 1.03742 1.04422 1.05560 1.06102 1.07385 1.07954 1.08127 1.09440 1.10699 1.10909 1.11611 1.12481 1.14301 1.16076 1.16965 1.19192 1.21293 1.22062 1.23809 1.25087 1.26609 1.27267 1.28272 1.28481 1.30284 1.31514 1.33055 1.33415 1.34038 1.34822 1.35390 1.35851 1.37589 1.37831 1.39059 1.39571 1.41581 1.41768 1.42351 1.43131 1.43557 1.44809 1.44903 1.46183 1.46901 1.47818 1.49036 1.49580 1.51780 1.52936 1.53780 1.54451 1.57884 1.58247 1.59221 1.61259 1.62917 1.64162 1.64729 1.65597 1.66523 1.67858 1.68961 1.72501 1.73246 1.74385 1.75582 1.77164 1.79392 1.80913 1.82181 1.88978 1.93736 1.98710 2.01078 2.02329 2.02783 2.03634 2.04384 2.05687 2.06578 2.11816 2.17627 2.21264 2.22769 2.24105 2.27510 2.28196 2.28542 2.32206 2.33831 2.35321 2.37454 2.38962 2.40879 2.41572 2.45517 2.46311 2.54357 2.58454 2.60288 2.63366 2.63782 2.67004 2.68485 2.70097 2.70786 2.73078 2.74099 2.75315 2.79853 2.81275 2.83840 2.85270 2.88421 2.95670 3.07070 3.08046 3.08476 3.09363 3.09926 3.11598 3.12154 3.12820 3.13398 3.13765 3.15282 3.17443 3.17606 3.18353 3.19940 3.20764 3.23199 3.27682 3.29670 3.30298 3.31517 3.33003 3.33218 3.33895 3.35722 3.39536 3.45967 3.64254 3.68876 3.69643 3.70497 3.72275 3.72577 3.73756 3.74713 3.77124 3.79824 3.80184 3.80395 3.81876 3.82941 3.84045 3.88185 3.89239 3.90244 3.91045 3.91736 3.92581 3.92915 3.94296 3.95490 3.96326 3.98186 4.01043 4.08183 4.23747 4.25424 4.39414 4.63290 4.65144 4.99569 5.00537 5.01819 5.02705 5.03658 5.04816 5.05347 5.09429 5.14178 5.36402 5.38436 5.39925 5.40925 5.43166 5.43771 5.45656 5.49736 5.56161 5.64021 5.64778 5.65716 5.66436 5.67195 5.69330 5.70395 5.73195 5.78686 6.31574 6.32454 6.34588 6.40468 6.41688 6.44179 6.51344 6.60543 6.63989 14.55236 49.87470 49.87951 49.90081 49.91283 49.91510 49.92683 49.94341 49.95701 49.98633 66.82871 66.83446 66.85416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.957975 -0.391717 -0.404105 -0.443143 -0.880204 0.589537 0.565874 0.330989 0.299387 0.308040 -0.772684 0.386535 -0.935217 0.459980 0.363337 0.492625 -0.654422 0.377024 -0.683604 0.354865 -0.711889 0.410908 -0.750030 0.324930 0.409727 -0.689332 0.329696 0.342353 -0.706826 0.365257 0.354134 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.957975 -0.391717 -0.404105 -0.443143 0.275207 -0.022812 0.017388 0.021990 0.002250 0.007059 -0.015373 -0.017283 0.012565 0.00000 8.22227003e-01 1.20396280e+00 9.88886683e-01 1.15611181e+02 -1.57257008e+00 1.18722811e+02 -1.12197114e+00 -4.20762616e-01 1.13586300e+02 -18.1815 -10.7474 -4.8142 -0.0013 -0.0011 -0.0003 25.1995 32.3821 42.7711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6740 32.0548 42.3371 51.8876 54.7170 61.8806 64.7743 75.6042 84.2084 90.8475 98.5706 119.3655 149.5367 155.3122 163.9691 179.3357 199.2483 201.4443 220.6933 222.5536 224.5151 228.9589 238.5440 254.9741 257.2181 260.9033 287.3191 295.1143 314.6307 348.8209 370.4893 380.9386 395.6682 416.6061 420.1021 428.8209 449.0902 481.2344 492.6759 508.1367 514.3541 529.7879 540.3095 563.7988 606.9464 673.6817 719.8666 739.3776 754.0523 760.8451 806.7318 824.4400 851.4089 879.4740 908.5779 974.8128 990.9217 1050.6393 1156.3119 1324.8569 1590.6599 1598.1374 1598.6404 1605.8642 1625.8166 1630.6484 1646.6986 1654.5273 1726.3102 2364.9605 2814.6739 3298.1098 3310.2046 3351.5721 3404.3739 3423.5664 3447.8369 3484.5200 3579.4241 3623.6952 3689.0095 3744.9112 3821.7411 3825.2174 3829.4854 3832.2024 3833.1708 7.0188 5.2541 7.0874 5.5949 6.0106 7.9489 7.4735 6.1330 6.9664 6.9824 7.2472 6.9914 7.1650 6.1980 4.2732 3.2769 4.9263 1.1462 4.4812 5.9771 4.0106 5.0539 5.0384 1.3637 1.4820 4.1332 3.5167 1.2384 1.1710 4.8608 2.8376 1.4356 1.1782 1.1398 1.1111 1.0692 1.1169 1.9833 5.5549 4.6198 1.8222 1.1176 1.1862 1.0677 1.0664 1.0625 1.0876 8.0300 1.0690 1.0507 1.0464 1.0547 1.0649 1.0371 9.0897 1.1354 5.6482 4.6325 1.1372 1.1640 1.0718 1.0778 1.0722 1.0702 1.0714 1.0683 1.0739 1.0743 1.0597 1.1142 1.0712 1.0658 1.0590 1.0754 1.0674 1.0702 1.0615 1.0628 1.0530 1.0772 1.0554 1.0666 1.0670 1.0666 1.0667 1.0677 1.0732 0.0013 0.0032 0.0075 0.0089 0.0106 0.0179 0.0185 0.0207 0.0291 0.0340 0.0415 0.0587 0.0944 0.0881 0.0677 0.0621 0.1152 0.0274 0.1286 0.1744 0.1191 0.1561 0.1689 0.0522 0.0578 0.1658 0.1710 0.0635 0.0683 0.3485 0.2295 0.1227 0.1087 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0397827 8.891E-10 1.022E-5 0.2343504 0.2608283 -1012.7789544 -1012.7780103 -1012.8622212 0.5624839,-1.2415673,0.6790834,-0.2111638,-5.8802043,-3.4438798 C01 [X(B1F3H18O9)] -0.6452267 1.0168107 1.2857912 2.2413575 -0.0253058 0.0199701 -0.021487 2.4477706 0.0355068 -0.0121044 0.0038213 2.3397153 -0.932386 0.2001042 0.3221088 0.18104 -0.7124519 -0.1701922 0.3133006 -0.161386 -0.8670171 -1.0525645 -0.3412196 -0.0521515 -0.3223395 -0.8454817 -0.0438156 -0.0346921 -0.0276035 -0.5992281 -0.7653807 -0.0454421 -0.1712711 -0.0466995 -0.7016789 0.0183038 -0.1662752 0.0347386 -1.3626802 -1.3923261 0.0596436 0.2433331 0.0606565 -1.5841348 -0.0315617 0.3010274 -0.018853 -0.9090093 1.1072072 -0.5015777 -0.5262498 -0.4686161 0.6176804 0.3406489 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4921,-1.7673,-1.0486;1.4832,-2.2234,-1.9134;-.6765,-2.5203,-1.1382;.9781,-1.8184,.2967;.1644,-.355,-1.4128;-.5455,.0926,-.8003;.9665,.266,-1.4691;.5152,3.1671,.3933;2.1385,-.4008,1.0317;-3.3128,-1.8237,.2243;2.1491,1.2943,-1.3599;2.4756,1.0449,-.4592;-1.52,.761,.0937;-1.9036,1.5298,-.3895;2.8818,1.1593,-1.9744;-2.2389,.1309,.3434;2.5094,.4785,1.2024;1.7454,.9968,1.536;.6153,3.5398,-.5037;1.1753,2.8811,-.9551;-3.1784,-1.205,.9534;-2.443,-1.5927,1.4805;-1.9875,3.0454,-1.3084;-2.5478,3.7144,-.896;-1.0651,3.3055,-1.078;-.9622,-2.0437,2.3605;-.9738,-2.9638,2.6527;-.2686,-2.0054,1.6813;.2498,1.9573,1.8242;-.4676,1.48,1.3517;-.0895,2.1558,2.7056; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4921,-1.7673,-1.0486;1.4832,-2.2234,-1.9134;-.6765,-2.5203,-1.1382;.9781,-1.8184,.2967;.1644,-.355,-1.4128;-.5455,.0926,-.8003;.9665,.266,-1.4691;.5152,3.1671,.3933;2.1385,-.4008,1.0317;-3.3128,-1.8237,.2243;2.1491,1.2943,-1.3599;2.4756,1.0449,-.4592;-1.52,.761,.0937;-1.9036,1.5298,-.3895;2.8818,1.1593,-1.9744;-2.2389,.1309,.3434;2.5094,.4785,1.2024;1.7454,.9968,1.536;.6153,3.5398,-.5037;1.1753,2.8811,-.9551;-3.1784,-1.205,.9534;-2.443,-1.5927,1.4805;-1.9875,3.0454,-1.3084;-2.5478,3.7144,-.896;-1.0651,3.3055,-1.078;-.9622,-2.0437,2.3605;-.9738,-2.9638,2.6527;-.2686,-2.0054,1.6813;.2498,1.9573,1.8242;-.4676,1.48,1.3517;-.0895,2.1558,2.7056; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF111 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.8908745924 31 31 31 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) -0.0342378021 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392137 0.000000 1.393059 2.313648 0.000000 1.431296 2.302908 2.299766 0.000000 1.494866 2.341125 2.339015 2.392963 0.000000 2.144152 3.273912 2.637872 2.678921 1.039000 0.000000 2.129772 2.580975 3.251493 2.731803 1.015990 1.662463 0.000000 5.140758 5.942676 6.009284 5.007874 3.973680 3.464429 3.476879 0.000000 2.984183 3.524886 4.138141 1.973919 3.142416 3.286809 2.841084 3.971402 0.000000 4.012546 5.265941 3.048216 4.291478 4.114325 3.518418 5.054366 6.292004 5.691414 0.000000 3.495100 3.622779 4.752265 3.715438 2.581094 3.003032 1.570923 3.041439 2.931378 6.485599 0.000000 3.491393 3.712361 4.806959 3.318496 2.865440 3.185946 1.975791 3.012210 2.103899 6.496200 0.989949 0.000000 3.427179 4.685524 3.604959 3.596530 2.520366 1.481750 2.978330 3.165629 3.951427 3.148220 3.982411 4.043642 0.000000 4.128510 5.280077 4.297631 4.470537 2.979295 2.019589 3.316720 3.023910 4.699478 3.688930 4.173878 4.406487 0.985777 0.000000 3.890049 3.661006 5.186509 4.201034 3.161140 3.776644 2.172911 3.903580 3.467409 7.218369 0.965797 1.572869 4.879728 5.054627 0.000000 3.605471 4.948731 3.415455 3.761824 3.016015 2.043777 3.684891 4.099472 4.462915 2.233349 4.848607 4.868858 0.987969 1.614444 5.714141 0.000000 3.765628 4.249890 4.961917 2.905347 3.610178 3.673180 3.092319 3.443850 0.969465 6.336754 2.713043 1.755812 4.188717 4.807726 3.270190 4.837895 0.000000 3.986390 4.726231 5.038522 3.170238 3.608710 3.394720 3.189268 2.743907 1.536947 5.938073 2.938977 2.125177 3.577521 4.160135 3.693348 4.248124 0.981721 0.000000 5.336341 5.996212 6.228593 5.429760 4.024775 3.649468 3.431167 0.976538 4.495008 6.687785 2.850814 3.112327 3.555067 3.224618 3.600839 4.525989 3.983685 3.450208 0.000000 4.699209 5.202809 5.712900 4.867344 3.421051 3.280387 2.673308 1.528292 3.955427 6.608191 1.905217 2.303926 3.586028 3.409617 2.629754 4.572326 3.493851 3.175034 0.975237 0.000000 4.218594 5.566434 3.516257 4.252513 4.182738 3.419160 5.021185 5.750725 5.377869 0.965603 6.322902 6.246943 2.711823 3.302609 7.133523 1.743344 5.936927 5.425019 6.247235 6.268358 0.000000 3.878358 5.227872 3.292170 3.627145 4.086766 3.412088 4.876437 5.708609 4.755162 1.545302 6.122866 5.908595 2.883529 3.679380 6.918313 2.074971 5.375261 4.924545 6.295455 6.248090 0.984399 0.000000 5.420137 6.338161 5.720569 5.918447 4.025438 3.325174 4.059253 3.028871 5.863077 5.273855 4.492225 4.964075 2.720895 1.774415 5.264110 3.359468 5.754610 5.120715 2.768877 3.186704 4.959797 5.431179 0.000000 6.270026 7.248578 6.513988 6.668345 4.917625 4.139567 4.956914 3.368083 6.527775 5.701790 5.304033 5.705388 3.280055 2.333249 6.096902 3.804322 6.360050 5.633067 3.192199 3.815704 5.293194 5.815852 0.965193 0.000000 5.306449 6.144939 5.839020 5.684948 3.875900 3.266466 3.676829 2.163595 5.333818 5.749448 3.801959 4.246079 2.838037 2.080911 4.581193 3.670972 5.095990 4.479005 1.791235 2.283529 5.379267 5.695321 0.985679 1.548838 0.000000 3.716683 4.927292 3.542534 2.841663 4.284783 3.837704 4.870399 5.762389 3.752223 3.183876 5.887610 5.413763 3.649087 4.606405 6.620222 3.229210 4.444667 4.154025 6.470552 6.309979 2.755916 1.780602 6.357025 6.802592 6.359876 0.000000 4.156931 5.237679 3.828238 3.266882 4.962845 4.631164 5.584387 6.701477 4.345443 3.559179 6.632083 6.136105 4.551991 5.505636 7.299005 4.063330 5.107410 4.932319 7.401686 7.197035 3.292636 2.326469 7.268345 7.724601 7.295916 0.965439 0.000000 2.843890 4.004701 2.894913 1.872544 3.533413 3.261332 4.075502 5.387774 2.964953 3.379724 5.097274 4.627835 3.426254 4.411248 5.771021 3.199352 3.757234 3.618157 6.025352 5.737007 3.104384 2.222254 6.115866 6.674849 6.037686 0.971548 1.536026 0.000000 4.709985 5.741858 5.448121 4.137581 3.978982 3.316239 3.770950 1.892504 3.123369 5.435719 3.766305 3.316684 2.749178 3.117753 4.689727 3.423715 2.771165 1.800612 2.838539 3.071551 4.744521 4.468938 4.000362 4.279468 3.459684 4.214796 5.138160 3.999024 0.000000 4.150559 5.308615 4.716472 3.752675 3.377741 2.561613 3.389315 2.175013 3.229727 4.503340 3.772795 3.482938 1.790825 2.257506 4.731189 2.444182 3.144514 2.272590 2.976262 3.159649 3.836132 3.655141 3.440471 3.791061 3.097229 3.698498 4.657920 3.506613 0.982719 0.000000 5.461040 6.556362 6.081530 4.768359 4.830122 4.093405 4.702626 2.595158 3.781771 5.690601 4.720286 4.222487 3.288460 3.641777 5.632374 3.781543 3.439088 2.465316 3.565362 3.940309 4.889446 4.592533 4.528359 4.630781 4.072960 4.303145 5.195753 4.289232 0.965064 1.559739 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6497,-1.0625,-.7797;-1.9152,-2.3539,-1.2267;-2.5176,-.1224,-1.3308;-1.7637,-1.023,.6465;-.2564,-.7024,-1.1841;.054,.2366,-.8655;.4527,-1.3767,-.9107;3.1114,.1168,.7593;-.2953,-1.6281,1.8186;-2.2411,2.8983,-1.0305;1.593,-2.2849,-.3253;1.3038,-2.2888,.6214;.5288,1.5523,-.3767;1.2894,1.8326,-.9378;1.5947,-3.2031,-.6249;-.1969,2.2198,-.4401;.6016,-1.7872,2.1506;1.0004,-.8912,2.1934;3.5699,-.2539,-.0191;3.0197,-1.0244,-.2531;-1.6773,3.1264,-.2805;-2.0252,2.5904,.4683;2.8606,1.7788,-1.7604;3.4244,2.5368,-1.5622;3.2008,1.0499,-1.1907;-2.3835,1.4893,1.821;-3.3212,1.482,2.0509;-2.2089,.607,1.4537;1.7591,.7215,1.9372;1.248,1.1434,1.2115;1.8408,1.3842,2.634; 0.5050479 0.3880200 0.3243969 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= 394 RedAO= T EigKep= 1.20D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03978272044 -1013.03978272 1 1.009733293843e+03 -4.573834934702e+03 1.464192449325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT137.700S Fri Sep 30 00:58:46 2022 -24.65994 -24.65122 -24.65077 -19.16771 -19.14168 -19.13361 -19.13300 -19.13180 -19.12588 -19.12437 -19.12281 -19.11871 -6.87347 -1.21170 -1.16822 -1.16635 -1.06873 -1.03136 -1.03061 -1.02375 -1.01726 -1.01341 -1.00697 -1.00518 -0.99826 -0.59766 -0.58507 -0.55649 -0.55211 -0.54557 -0.54380 -0.53704 -0.53240 -0.52756 -0.52574 -0.52235 -0.51366 -0.50205 -0.44920 -0.43965 -0.43135 -0.42713 -0.41786 -0.41483 -0.40920 -0.40330 -0.40218 -0.39796 -0.39404 -0.38683 -0.38147 -0.37964 -0.36804 -0.34301 -0.33743 -0.33102 -0.32908 -0.32838 -0.32381 -0.32258 -0.31824 -0.00571 0.01793 0.02390 0.02899 0.05300 0.06039 0.07208 0.07736 0.08086 0.10502 0.10963 0.11375 0.11963 0.12560 0.13235 0.13770 0.14380 0.15259 0.15595 0.16007 0.16530 0.17490 0.17988 0.18035 0.18499 0.18832 0.19307 0.19955 0.20298 0.20730 0.21472 0.21797 0.23237 0.23547 0.23589 0.23872 0.24484 0.24812 0.25197 0.25646 0.26437 0.26664 0.26978 0.27242 0.27576 0.27749 0.28266 0.28773 0.29345 0.30017 0.30193 0.30656 0.31168 0.31525 0.33022 0.34052 0.34745 0.35088 0.35659 0.37616 0.37946 0.38513 0.38990 0.41808 0.42371 0.43976 0.45375 0.46335 0.47213 0.48908 0.49928 0.50685 0.51246 0.52021 0.52096 0.53779 0.54044 0.55187 0.55643 0.56967 0.57410 0.57833 0.58162 0.59229 0.59843 0.60850 0.61841 0.63387 0.64980 0.65833 0.66219 0.68865 0.70099 0.71441 0.72904 0.78303 0.92204 0.93505 0.95360 0.95613 0.96514 0.97721 0.98745 0.99415 1.00105 1.00515 1.01645 1.02565 1.03742 1.04422 1.05560 1.06102 1.07385 1.07954 1.08127 1.09440 1.10699 1.10909 1.11611 1.12481 1.14301 1.16076 1.16965 1.19192 1.21293 1.22062 1.23809 1.25087 1.26609 1.27267 1.28272 1.28481 1.30284 1.31514 1.33055 1.33415 1.34038 1.34822 1.35390 1.35851 1.37589 1.37831 1.39059 1.39571 1.41581 1.41768 1.42351 1.43131 1.43557 1.44809 1.44903 1.46183 1.46901 1.47818 1.49036 1.49580 1.51780 1.52936 1.53780 1.54451 1.57884 1.58247 1.59221 1.61259 1.62917 1.64162 1.64729 1.65597 1.66523 1.67858 1.68961 1.72501 1.73246 1.74385 1.75582 1.77164 1.79392 1.80913 1.82181 1.88978 1.93736 1.98710 2.01078 2.02329 2.02783 2.03634 2.04384 2.05687 2.06578 2.11816 2.17627 2.21264 2.22769 2.24105 2.27510 2.28196 2.28542 2.32206 2.33831 2.35321 2.37454 2.38962 2.40879 2.41572 2.45517 2.46311 2.54357 2.58454 2.60288 2.63366 2.63782 2.67004 2.68485 2.70097 2.70786 2.73078 2.74099 2.75315 2.79853 2.81275 2.83840 2.85270 2.88421 2.95670 3.07070 3.08046 3.08476 3.09363 3.09926 3.11598 3.12154 3.12820 3.13398 3.13765 3.15282 3.17443 3.17606 3.18353 3.19940 3.20764 3.23199 3.27682 3.29670 3.30298 3.31517 3.33003 3.33218 3.33895 3.35722 3.39536 3.45967 3.64254 3.68876 3.69643 3.70497 3.72275 3.72577 3.73756 3.74713 3.77124 3.79824 3.80184 3.80395 3.81876 3.82941 3.84045 3.88185 3.89239 3.90244 3.91045 3.91736 3.92581 3.92915 3.94296 3.95490 3.96326 3.98186 4.01043 4.08183 4.23747 4.25424 4.39414 4.63290 4.65144 4.99569 5.00537 5.01819 5.02705 5.03658 5.04816 5.05347 5.09429 5.14178 5.36402 5.38436 5.39925 5.40925 5.43166 5.43771 5.45656 5.49736 5.56161 5.64021 5.64778 5.65716 5.66436 5.67195 5.69330 5.70395 5.73195 5.78686 6.31574 6.32454 6.34588 6.40468 6.41688 6.44179 6.51344 6.60543 6.63989 14.55236 49.87470 49.87951 49.90081 49.91283 49.91510 49.92683 49.94341 49.95701 49.98633 66.82871 66.83446 66.85416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.957975 -0.391717 -0.404105 -0.443143 -0.880204 0.589537 0.565874 0.330989 0.299387 0.308040 -0.772684 0.386535 -0.935217 0.459980 0.363336 0.492625 -0.654422 0.377024 -0.683605 0.354865 -0.711889 0.410908 -0.750030 0.324930 0.409727 -0.689333 0.329696 0.342353 -0.706826 0.365257 0.354134 -0.00000 2.0899 3.0602 2.5135 4.4777 -86.4182 -80.0080 -90.6474 -2.6649 -5.0023 5.0366 -0.7270 5.6832 -4.9562 -2.6649 -5.0023 5.0366 -79.4661 -39.7773 15.2390 61.0808 63.6697 38.2846 -7.5758 28.5550 -18.8637 25.0427 -2147.1978 -1462.5684 -947.0486 26.4142 -117.8410 36.2580 11.1424 50.5977 91.1257 -470.6485 -468.5839 -399.4504 5.5705 -35.0052 -4.7458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0397827 RMSD=9.895e-10 Dipole=-0.6452266,1.0168105,1.285791 Quadrupole=0.5624855,-1.2415696,0.6790841,-0.2111645,-5.8802028,-3.4438805 PG=C01 [X(B1F3H18O9)] 0 0.4921142621 -1.7672661383 -1.0486163339 0 1.4831511758 -2.2234418043 -1.9133678768 0 -0.6764535546 -2.5202913893 -1.1381539931 0 0.9781091845 -1.8184233304 0.2966721127 0 0.1643651864 -0.354982052 -1.4128398443 0 -0.5455308316 0.0925712105 -0.8002507376 0 0.9665434943 0.265969435 -1.4690910638 0 0.5151818113 3.1670713214 0.3933173768 0 2.1384520428 -0.4007749921 1.0316768963 0 -3.3127550475 -1.8236843939 0.2242976153 0 2.1490574014 1.2943321673 -1.3598653756 0 2.4755576714 1.0449162544 -0.4592051672 0 -1.5200220806 0.7609532272 0.093737102 0 -1.9036161959 1.5297934841 -0.3894773253 0 2.881780471 1.1593197499 -1.9743991779 0 -2.2389040578 0.1309240037 0.3434449807 0 2.5094273027 0.4784847905 1.202385256 0 1.7453791156 0.9968448929 1.5360159209 0 0.6153466704 3.5397526454 -0.5037343113 0 1.1752845954 2.8810765573 -0.955069399 0 -3.1783690221 -1.204984125 0.9533646615 0 -2.4429658105 -1.5927169448 1.480513737 0 -1.9875049061 3.0454141244 -1.3083929211 0 -2.5478446064 3.7143925321 -0.8959804756 0 -1.0650919233 3.3054699697 -1.0779827538 0 -0.9621917482 -2.0437405349 2.3605310276 0 -0.9737725333 -2.9638490703 2.6526593877 0 -0.2686230594 -2.0054467778 1.6812661104 0 0.2497995954 1.9572533329 1.8242210325 0 -0.4676018142 1.4799698058 1.3517047691 0 -0.0894615167 2.1558230087 2.7055948391 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4921,-1.7673,-1.0486;1.4832,-2.2234,-1.9134;-.6765,-2.5203,-1.1382;.9781,-1.8184,.2967;.1644,-.355,-1.4128;-.5455,.0926,-.8003;.9665,.266,-1.4691;.5152,3.1671,.3933;2.1385,-.4008,1.0317;-3.3128,-1.8237,.2243;2.1491,1.2943,-1.3599;2.4756,1.0449,-.4592;-1.52,.761,.0937;-1.9036,1.5298,-.3895;2.8818,1.1593,-1.9744;-2.2389,.1309,.3434;2.5094,.4785,1.2024;1.7454,.9968,1.536;.6153,3.5398,-.5037;1.1753,2.8811,-.9551;-3.1784,-1.205,.9534;-2.443,-1.5927,1.4805;-1.9875,3.0454,-1.3084;-2.5478,3.7144,-.896;-1.0651,3.3055,-1.078;-.9622,-2.0437,2.3605;-.9738,-2.9638,2.6527;-.2686,-2.0054,1.6813;.2498,1.9573,1.8242;-.4676,1.48,1.3517;-.0895,2.1558,2.7056; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF111 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.8908745924 31 31 31 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) -0.0342378021 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392137 0.000000 1.393059 2.313648 0.000000 1.431296 2.302908 2.299766 0.000000 1.494866 2.341125 2.339015 2.392963 0.000000 2.144152 3.273912 2.637872 2.678921 1.039000 0.000000 2.129772 2.580975 3.251493 2.731803 1.015990 1.662463 0.000000 5.140758 5.942676 6.009284 5.007874 3.973680 3.464429 3.476879 0.000000 2.984183 3.524886 4.138141 1.973919 3.142416 3.286809 2.841084 3.971402 0.000000 4.012546 5.265941 3.048216 4.291478 4.114325 3.518418 5.054366 6.292004 5.691414 0.000000 3.495100 3.622779 4.752265 3.715438 2.581094 3.003032 1.570923 3.041439 2.931378 6.485599 0.000000 3.491393 3.712361 4.806959 3.318496 2.865440 3.185946 1.975791 3.012210 2.103899 6.496200 0.989949 0.000000 3.427179 4.685524 3.604959 3.596530 2.520366 1.481750 2.978330 3.165629 3.951427 3.148220 3.982411 4.043642 0.000000 4.128510 5.280077 4.297631 4.470537 2.979295 2.019589 3.316720 3.023910 4.699478 3.688930 4.173878 4.406487 0.985777 0.000000 3.890049 3.661006 5.186509 4.201034 3.161140 3.776644 2.172911 3.903580 3.467409 7.218369 0.965797 1.572869 4.879728 5.054627 0.000000 3.605471 4.948731 3.415455 3.761824 3.016015 2.043777 3.684891 4.099472 4.462915 2.233349 4.848607 4.868858 0.987969 1.614444 5.714141 0.000000 3.765628 4.249890 4.961917 2.905347 3.610178 3.673180 3.092319 3.443850 0.969465 6.336754 2.713043 1.755812 4.188717 4.807726 3.270190 4.837895 0.000000 3.986390 4.726231 5.038522 3.170238 3.608710 3.394720 3.189268 2.743907 1.536947 5.938073 2.938977 2.125177 3.577521 4.160135 3.693348 4.248124 0.981721 0.000000 5.336341 5.996212 6.228593 5.429760 4.024775 3.649468 3.431167 0.976538 4.495008 6.687785 2.850814 3.112327 3.555067 3.224618 3.600839 4.525989 3.983685 3.450208 0.000000 4.699209 5.202809 5.712900 4.867344 3.421051 3.280387 2.673308 1.528292 3.955427 6.608191 1.905217 2.303926 3.586028 3.409617 2.629754 4.572326 3.493851 3.175034 0.975237 0.000000 4.218594 5.566434 3.516257 4.252513 4.182738 3.419160 5.021185 5.750725 5.377869 0.965603 6.322902 6.246943 2.711823 3.302609 7.133523 1.743344 5.936927 5.425019 6.247235 6.268358 0.000000 3.878358 5.227872 3.292170 3.627145 4.086766 3.412088 4.876437 5.708609 4.755162 1.545302 6.122866 5.908595 2.883529 3.679380 6.918313 2.074971 5.375261 4.924545 6.295455 6.248090 0.984399 0.000000 5.420137 6.338161 5.720569 5.918447 4.025438 3.325174 4.059253 3.028871 5.863077 5.273855 4.492225 4.964075 2.720895 1.774415 5.264110 3.359468 5.754610 5.120715 2.768877 3.186704 4.959797 5.431179 0.000000 6.270026 7.248578 6.513988 6.668345 4.917625 4.139567 4.956914 3.368083 6.527775 5.701790 5.304033 5.705388 3.280055 2.333249 6.096902 3.804322 6.360050 5.633067 3.192199 3.815704 5.293194 5.815852 0.965193 0.000000 5.306449 6.144939 5.839020 5.684948 3.875900 3.266466 3.676829 2.163595 5.333818 5.749448 3.801959 4.246079 2.838037 2.080911 4.581193 3.670972 5.095990 4.479005 1.791235 2.283529 5.379267 5.695321 0.985679 1.548838 0.000000 3.716683 4.927292 3.542534 2.841663 4.284783 3.837704 4.870399 5.762389 3.752223 3.183876 5.887610 5.413763 3.649087 4.606405 6.620222 3.229210 4.444667 4.154025 6.470552 6.309979 2.755916 1.780602 6.357025 6.802592 6.359876 0.000000 4.156931 5.237679 3.828238 3.266882 4.962845 4.631164 5.584387 6.701477 4.345443 3.559179 6.632083 6.136105 4.551991 5.505636 7.299005 4.063330 5.107410 4.932319 7.401686 7.197035 3.292636 2.326469 7.268345 7.724601 7.295916 0.965439 0.000000 2.843890 4.004701 2.894913 1.872544 3.533413 3.261332 4.075502 5.387774 2.964953 3.379724 5.097274 4.627835 3.426254 4.411248 5.771021 3.199352 3.757234 3.618157 6.025352 5.737007 3.104384 2.222254 6.115866 6.674849 6.037686 0.971548 1.536026 0.000000 4.709985 5.741858 5.448121 4.137581 3.978982 3.316239 3.770950 1.892504 3.123369 5.435719 3.766305 3.316684 2.749178 3.117753 4.689727 3.423715 2.771165 1.800612 2.838539 3.071551 4.744521 4.468938 4.000362 4.279468 3.459684 4.214796 5.138160 3.999024 0.000000 4.150559 5.308615 4.716472 3.752675 3.377741 2.561613 3.389315 2.175013 3.229727 4.503340 3.772795 3.482938 1.790825 2.257506 4.731189 2.444182 3.144514 2.272590 2.976262 3.159649 3.836132 3.655141 3.440471 3.791061 3.097229 3.698498 4.657920 3.506613 0.982719 0.000000 5.461040 6.556362 6.081530 4.768359 4.830122 4.093405 4.702626 2.595158 3.781771 5.690601 4.720286 4.222487 3.288460 3.641777 5.632374 3.781543 3.439088 2.465316 3.565362 3.940309 4.889446 4.592533 4.528359 4.630781 4.072960 4.303145 5.195753 4.289232 0.965064 1.559739 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6497,-1.0625,-.7797;-1.9152,-2.3539,-1.2267;-2.5176,-.1224,-1.3308;-1.7637,-1.023,.6465;-.2564,-.7024,-1.1841;.054,.2366,-.8655;.4527,-1.3767,-.9107;3.1114,.1168,.7593;-.2953,-1.6281,1.8186;-2.2411,2.8983,-1.0305;1.593,-2.2849,-.3253;1.3038,-2.2888,.6214;.5288,1.5523,-.3767;1.2894,1.8326,-.9378;1.5947,-3.2031,-.6249;-.1969,2.2198,-.4401;.6016,-1.7872,2.1506;1.0004,-.8912,2.1934;3.5699,-.2539,-.0191;3.0197,-1.0244,-.2531;-1.6773,3.1264,-.2805;-2.0252,2.5904,.4683;2.8606,1.7788,-1.7604;3.4244,2.5368,-1.5622;3.2008,1.0499,-1.1907;-2.3835,1.4893,1.821;-3.3212,1.482,2.0509;-2.2089,.607,1.4537;1.7591,.7215,1.9372;1.248,1.1434,1.2115;1.8408,1.3842,2.634; 0.5050479 0.3880200 0.3243969 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= 394 RedAO= T EigKep= 1.20D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03978272044 -1013.03978272 1 1.009733293843e+03 -4.573834934702e+03 1.464192449325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. 1 Singlet-A 7.7867 159.23 0.0209 0.000 59 62 -0.10817 61 62 0.65163 61 63 -0.13134 61 64 0.14978 -1012.75362841 2 Singlet-A 7.8346 158.25 0.0651 0.000 58 62 -0.11515 59 62 -0.25727 60 62 0.59439 3 Singlet-A 7.8415 158.11 0.0505 0.000 58 62 -0.13328 59 62 0.60650 59 65 0.10889 60 62 0.22294 61 62 0.12025 4 Singlet-A 7.9131 156.68 0.0351 0.000 56 62 0.25715 56 63 0.13938 57 62 0.24655 58 62 0.53551 58 63 0.13994 5 Singlet-A 8.0159 154.67 0.1376 0.000 56 62 -0.24975 57 62 0.59484 57 64 0.14876 58 62 -0.12515 6 Singlet-A 8.0443 154.13 0.0025 0.000 56 62 0.53822 57 62 0.12532 58 62 -0.29696 60 62 -0.14822 60 63 0.16319 7 Singlet-A 8.2042 151.12 0.0151 0.000 55 62 0.67591 8 Singlet-A 8.3618 148.27 0.0959 0.000 54 62 0.65696 54 63 -0.14768 55 63 0.13637 9 Singlet-A 8.5478 145.05 0.0168 0.000 61 62 0.21348 61 63 0.57992 61 64 -0.28096 10 Singlet-A 8.6282 143.70 0.0016 0.000 56 62 -0.11770 58 62 0.17056 58 63 -0.17731 60 62 -0.11286 60 63 0.59859 11 Singlet-A 8.6503 143.33 0.0045 0.000 59 62 0.12285 59 63 0.59603 61 63 -0.12488 61 64 -0.22012 12 Singlet-A 8.6568 143.22 0.0333 0.000 59 63 0.31450 60 62 0.10126 60 64 -0.15403 61 63 0.30066 61 64 0.41736 61 65 -0.10734 61 66 0.13612 13 Singlet-A 8.7413 141.84 0.0499 0.000 57 64 -0.10792 58 63 -0.30489 58 64 0.13291 60 62 -0.14490 60 64 0.39795 60 65 -0.14367 61 63 0.11346 61 64 0.30262 14 Singlet-A 8.7501 141.69 0.0158 0.000 56 62 -0.16443 56 63 0.31664 57 63 0.18631 58 62 -0.16593 58 63 0.42961 60 64 0.19515 60 65 -0.13636 61 64 0.10685 15 Singlet-A 8.8306 140.40 0.0039 0.000 56 63 0.14412 57 63 -0.17193 57 64 0.13904 59 64 0.60184 16 Singlet-A 8.8530 140.05 0.0162 0.000 56 63 -0.28786 57 62 0.11394 57 63 0.40356 57 64 -0.20972 59 64 0.32036 61 65 0.16341 17 Singlet-A 8.8747 139.71 0.0070 0.000 55 63 0.14980 56 63 0.36200 57 63 0.28345 57 64 -0.10500 58 63 -0.26962 60 63 -0.20481 60 64 -0.29969 18 Singlet-A 8.8893 139.48 0.0082 0.000 56 63 0.12418 57 63 -0.35687 57 64 -0.25043 60 64 -0.12344 61 65 0.45460 61 67 -0.10998 19 Singlet-A 8.9326 138.80 0.0143 0.000 56 64 -0.10867 57 63 0.13092 57 64 0.42348 57 66 0.10816 59 65 -0.10131 60 65 -0.16484 61 65 0.39867 20 Singlet-A 8.9391 138.70 0.0041 0.000 53 62 -0.10666 59 62 -0.11521 59 65 0.59929 60 65 -0.22854 PT7351.200S Fri Sep 30 01:14:13 2022 -24.65994 -24.65122 -24.65077 -19.16771 -19.14168 -19.13361 -19.13300 -19.13180 -19.12588 -19.12437 -19.12281 -19.11871 -6.87347 -1.21170 -1.16822 -1.16635 -1.06873 -1.03136 -1.03061 -1.02375 -1.01726 -1.01341 -1.00697 -1.00518 -0.99826 -0.59766 -0.58507 -0.55649 -0.55211 -0.54557 -0.54380 -0.53704 -0.53240 -0.52756 -0.52574 -0.52235 -0.51366 -0.50205 -0.44920 -0.43965 -0.43135 -0.42713 -0.41786 -0.41483 -0.40920 -0.40330 -0.40218 -0.39796 -0.39404 -0.38683 -0.38147 -0.37964 -0.36804 -0.34301 -0.33743 -0.33102 -0.32908 -0.32838 -0.32381 -0.32258 -0.31824 -0.00571 0.01793 0.02390 0.02899 0.05300 0.06039 0.07208 0.07736 0.08086 0.10502 0.10963 0.11375 0.11963 0.12560 0.13235 0.13770 0.14380 0.15259 0.15595 0.16007 0.16530 0.17490 0.17988 0.18035 0.18499 0.18832 0.19307 0.19955 0.20298 0.20730 0.21472 0.21797 0.23237 0.23547 0.23589 0.23872 0.24484 0.24812 0.25197 0.25646 0.26437 0.26664 0.26978 0.27242 0.27576 0.27749 0.28266 0.28773 0.29345 0.30017 0.30193 0.30656 0.31168 0.31525 0.33022 0.34052 0.34745 0.35088 0.35659 0.37616 0.37946 0.38513 0.38990 0.41808 0.42371 0.43976 0.45375 0.46335 0.47213 0.48908 0.49928 0.50685 0.51246 0.52021 0.52096 0.53779 0.54044 0.55187 0.55643 0.56967 0.57410 0.57833 0.58162 0.59229 0.59843 0.60850 0.61841 0.63387 0.64980 0.65833 0.66219 0.68865 0.70099 0.71441 0.72904 0.78303 0.92204 0.93505 0.95360 0.95613 0.96514 0.97721 0.98745 0.99415 1.00105 1.00515 1.01645 1.02565 1.03742 1.04422 1.05560 1.06102 1.07385 1.07954 1.08127 1.09440 1.10699 1.10909 1.11611 1.12481 1.14301 1.16076 1.16965 1.19192 1.21293 1.22062 1.23809 1.25087 1.26609 1.27267 1.28272 1.28481 1.30284 1.31514 1.33055 1.33415 1.34038 1.34822 1.35390 1.35851 1.37589 1.37831 1.39059 1.39571 1.41581 1.41768 1.42351 1.43131 1.43557 1.44809 1.44903 1.46183 1.46901 1.47818 1.49036 1.49580 1.51780 1.52936 1.53780 1.54451 1.57884 1.58247 1.59221 1.61259 1.62917 1.64162 1.64729 1.65597 1.66523 1.67858 1.68961 1.72501 1.73246 1.74385 1.75582 1.77164 1.79392 1.80913 1.82181 1.88978 1.93736 1.98710 2.01078 2.02329 2.02783 2.03634 2.04384 2.05687 2.06578 2.11816 2.17627 2.21264 2.22769 2.24105 2.27510 2.28196 2.28542 2.32206 2.33831 2.35321 2.37454 2.38962 2.40879 2.41572 2.45517 2.46311 2.54357 2.58454 2.60288 2.63366 2.63782 2.67004 2.68485 2.70097 2.70786 2.73078 2.74099 2.75315 2.79853 2.81275 2.83840 2.85270 2.88421 2.95670 3.07070 3.08046 3.08476 3.09363 3.09926 3.11598 3.12154 3.12820 3.13398 3.13765 3.15282 3.17443 3.17606 3.18353 3.19940 3.20764 3.23199 3.27682 3.29670 3.30298 3.31517 3.33003 3.33218 3.33895 3.35722 3.39536 3.45967 3.64254 3.68876 3.69643 3.70497 3.72275 3.72577 3.73756 3.74713 3.77124 3.79824 3.80184 3.80395 3.81876 3.82941 3.84045 3.88185 3.89239 3.90244 3.91045 3.91736 3.92581 3.92915 3.94296 3.95490 3.96326 3.98186 4.01043 4.08183 4.23747 4.25424 4.39414 4.63290 4.65144 4.99569 5.00537 5.01819 5.02705 5.03658 5.04816 5.05347 5.09429 5.14178 5.36402 5.38436 5.39925 5.40925 5.43166 5.43771 5.45656 5.49736 5.56161 5.64021 5.64778 5.65716 5.66436 5.67195 5.69330 5.70395 5.73195 5.78686 6.31574 6.32454 6.34588 6.40468 6.41688 6.44179 6.51344 6.60543 6.63989 14.55236 49.87470 49.87951 49.90081 49.91283 49.91510 49.92683 49.94341 49.95701 49.98633 66.82871 66.83446 66.85416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.957975 -0.391717 -0.404105 -0.443143 -0.880204 0.589537 0.565874 0.330989 0.299387 0.308040 -0.772684 0.386535 -0.935217 0.459980 0.363336 0.492625 -0.654422 0.377024 -0.683605 0.354865 -0.711889 0.410908 -0.750030 0.324930 0.409727 -0.689333 0.329696 0.342353 -0.706826 0.365257 0.354134 -0.00000 2.0899 3.0602 2.5135 4.4777 -86.4182 -80.0080 -90.6474 -2.6649 -5.0023 5.0366 -0.7270 5.6832 -4.9562 -2.6649 -5.0023 5.0366 -79.4661 -39.7773 15.2390 61.0808 63.6697 38.2846 -7.5758 28.5550 -18.8637 25.0427 -2147.1978 -1462.5684 -947.0486 26.4142 -117.8410 36.2580 11.1424 50.5977 91.1257 -470.6485 -468.5839 -399.4504 5.5705 -35.0052 -4.7458 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0397827 RMSD=9.896e-10 PG=C01 [X(B1F3H18O9)] 0 0.4921142621 -1.7672661383 -1.0486163339 0 1.4831511758 -2.2234418043 -1.9133678768 0 -0.6764535546 -2.5202913893 -1.1381539931 0 0.9781091845 -1.8184233304 0.2966721127 0 0.1643651864 -0.354982052 -1.4128398443 0 -0.5455308316 0.0925712105 -0.8002507376 0 0.9665434943 0.265969435 -1.4690910638 0 0.5151818113 3.1670713214 0.3933173768 0 2.1384520428 -0.4007749921 1.0316768963 0 -3.3127550475 -1.8236843939 0.2242976153 0 2.1490574014 1.2943321673 -1.3598653756 0 2.4755576714 1.0449162544 -0.4592051672 0 -1.5200220806 0.7609532272 0.093737102 0 -1.9036161959 1.5297934841 -0.3894773253 0 2.881780471 1.1593197499 -1.9743991779 0 -2.2389040578 0.1309240037 0.3434449807 0 2.5094273027 0.4784847905 1.202385256 0 1.7453791156 0.9968448929 1.5360159209 0 0.6153466704 3.5397526454 -0.5037343113 0 1.1752845954 2.8810765573 -0.955069399 0 -3.1783690221 -1.204984125 0.9533646615 0 -2.4429658105 -1.5927169448 1.480513737 0 -1.9875049061 3.0454141244 -1.3083929211 0 -2.5478446064 3.7143925321 -0.8959804756 0 -1.0650919233 3.3054699697 -1.0779827538 0 -0.9621917482 -2.0437405349 2.3605310276 0 -0.9737725333 -2.9638490703 2.6526593877 0 -0.2686230594 -2.0054467778 1.6812661104 0 0.2497995954 1.9572533329 1.8242210325 0 -0.4676018142 1.4799698058 1.3517047691 0 -0.0894615167 2.1558230087 2.7055948391 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4921,-1.7673,-1.0486;1.4832,-2.2234,-1.9134;-.6765,-2.5203,-1.1382;.9781,-1.8184,.2967;.1644,-.355,-1.4128;-.5455,.0926,-.8003;.9665,.266,-1.4691;.5152,3.1671,.3933;2.1385,-.4008,1.0317;-3.3128,-1.8237,.2243;2.1491,1.2943,-1.3599;2.4756,1.0449,-.4592;-1.52,.761,.0937;-1.9036,1.5298,-.3895;2.8818,1.1593,-1.9744;-2.2389,.1309,.3434;2.5094,.4785,1.2024;1.7454,.9968,1.536;.6153,3.5398,-.5037;1.1753,2.8811,-.9551;-3.1784,-1.205,.9534;-2.443,-1.5927,1.4805;-1.9875,3.0454,-1.3084;-2.5478,3.7144,-.896;-1.0651,3.3055,-1.078;-.9622,-2.0437,2.3605;-.9738,-2.9638,2.6527;-.2686,-2.0054,1.6813;.2498,1.9573,1.8242;-.4676,1.48,1.3517;-.0895,2.1558,2.7056; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF111 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1086.8908745924 31 31 31 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) -0.0342378021 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392137 0.000000 1.393059 2.313648 0.000000 1.431296 2.302908 2.299766 0.000000 1.494866 2.341125 2.339015 2.392963 0.000000 2.144152 3.273912 2.637872 2.678921 1.039000 0.000000 2.129772 2.580975 3.251493 2.731803 1.015990 1.662463 0.000000 5.140758 5.942676 6.009284 5.007874 3.973680 3.464429 3.476879 0.000000 2.984183 3.524886 4.138141 1.973919 3.142416 3.286809 2.841084 3.971402 0.000000 4.012546 5.265941 3.048216 4.291478 4.114325 3.518418 5.054366 6.292004 5.691414 0.000000 3.495100 3.622779 4.752265 3.715438 2.581094 3.003032 1.570923 3.041439 2.931378 6.485599 0.000000 3.491393 3.712361 4.806959 3.318496 2.865440 3.185946 1.975791 3.012210 2.103899 6.496200 0.989949 0.000000 3.427179 4.685524 3.604959 3.596530 2.520366 1.481750 2.978330 3.165629 3.951427 3.148220 3.982411 4.043642 0.000000 4.128510 5.280077 4.297631 4.470537 2.979295 2.019589 3.316720 3.023910 4.699478 3.688930 4.173878 4.406487 0.985777 0.000000 3.890049 3.661006 5.186509 4.201034 3.161140 3.776644 2.172911 3.903580 3.467409 7.218369 0.965797 1.572869 4.879728 5.054627 0.000000 3.605471 4.948731 3.415455 3.761824 3.016015 2.043777 3.684891 4.099472 4.462915 2.233349 4.848607 4.868858 0.987969 1.614444 5.714141 0.000000 3.765628 4.249890 4.961917 2.905347 3.610178 3.673180 3.092319 3.443850 0.969465 6.336754 2.713043 1.755812 4.188717 4.807726 3.270190 4.837895 0.000000 3.986390 4.726231 5.038522 3.170238 3.608710 3.394720 3.189268 2.743907 1.536947 5.938073 2.938977 2.125177 3.577521 4.160135 3.693348 4.248124 0.981721 0.000000 5.336341 5.996212 6.228593 5.429760 4.024775 3.649468 3.431167 0.976538 4.495008 6.687785 2.850814 3.112327 3.555067 3.224618 3.600839 4.525989 3.983685 3.450208 0.000000 4.699209 5.202809 5.712900 4.867344 3.421051 3.280387 2.673308 1.528292 3.955427 6.608191 1.905217 2.303926 3.586028 3.409617 2.629754 4.572326 3.493851 3.175034 0.975237 0.000000 4.218594 5.566434 3.516257 4.252513 4.182738 3.419160 5.021185 5.750725 5.377869 0.965603 6.322902 6.246943 2.711823 3.302609 7.133523 1.743344 5.936927 5.425019 6.247235 6.268358 0.000000 3.878358 5.227872 3.292170 3.627145 4.086766 3.412088 4.876437 5.708609 4.755162 1.545302 6.122866 5.908595 2.883529 3.679380 6.918313 2.074971 5.375261 4.924545 6.295455 6.248090 0.984399 0.000000 5.420137 6.338161 5.720569 5.918447 4.025438 3.325174 4.059253 3.028871 5.863077 5.273855 4.492225 4.964075 2.720895 1.774415 5.264110 3.359468 5.754610 5.120715 2.768877 3.186704 4.959797 5.431179 0.000000 6.270026 7.248578 6.513988 6.668345 4.917625 4.139567 4.956914 3.368083 6.527775 5.701790 5.304033 5.705388 3.280055 2.333249 6.096902 3.804322 6.360050 5.633067 3.192199 3.815704 5.293194 5.815852 0.965193 0.000000 5.306449 6.144939 5.839020 5.684948 3.875900 3.266466 3.676829 2.163595 5.333818 5.749448 3.801959 4.246079 2.838037 2.080911 4.581193 3.670972 5.095990 4.479005 1.791235 2.283529 5.379267 5.695321 0.985679 1.548838 0.000000 3.716683 4.927292 3.542534 2.841663 4.284783 3.837704 4.870399 5.762389 3.752223 3.183876 5.887610 5.413763 3.649087 4.606405 6.620222 3.229210 4.444667 4.154025 6.470552 6.309979 2.755916 1.780602 6.357025 6.802592 6.359876 0.000000 4.156931 5.237679 3.828238 3.266882 4.962845 4.631164 5.584387 6.701477 4.345443 3.559179 6.632083 6.136105 4.551991 5.505636 7.299005 4.063330 5.107410 4.932319 7.401686 7.197035 3.292636 2.326469 7.268345 7.724601 7.295916 0.965439 0.000000 2.843890 4.004701 2.894913 1.872544 3.533413 3.261332 4.075502 5.387774 2.964953 3.379724 5.097274 4.627835 3.426254 4.411248 5.771021 3.199352 3.757234 3.618157 6.025352 5.737007 3.104384 2.222254 6.115866 6.674849 6.037686 0.971548 1.536026 0.000000 4.709985 5.741858 5.448121 4.137581 3.978982 3.316239 3.770950 1.892504 3.123369 5.435719 3.766305 3.316684 2.749178 3.117753 4.689727 3.423715 2.771165 1.800612 2.838539 3.071551 4.744521 4.468938 4.000362 4.279468 3.459684 4.214796 5.138160 3.999024 0.000000 4.150559 5.308615 4.716472 3.752675 3.377741 2.561613 3.389315 2.175013 3.229727 4.503340 3.772795 3.482938 1.790825 2.257506 4.731189 2.444182 3.144514 2.272590 2.976262 3.159649 3.836132 3.655141 3.440471 3.791061 3.097229 3.698498 4.657920 3.506613 0.982719 0.000000 5.461040 6.556362 6.081530 4.768359 4.830122 4.093405 4.702626 2.595158 3.781771 5.690601 4.720286 4.222487 3.288460 3.641777 5.632374 3.781543 3.439088 2.465316 3.565362 3.940309 4.889446 4.592533 4.528359 4.630781 4.072960 4.303145 5.195753 4.289232 0.965064 1.559739 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6497,-1.0625,-.7797;-1.9152,-2.3539,-1.2267;-2.5176,-.1224,-1.3308;-1.7637,-1.023,.6465;-.2564,-.7024,-1.1841;.054,.2366,-.8655;.4527,-1.3767,-.9107;3.1114,.1168,.7593;-.2953,-1.6281,1.8186;-2.2411,2.8983,-1.0305;1.593,-2.2849,-.3253;1.3038,-2.2888,.6214;.5288,1.5523,-.3767;1.2894,1.8326,-.9378;1.5947,-3.2031,-.6249;-.1969,2.2198,-.4401;.6016,-1.7872,2.1506;1.0004,-.8912,2.1934;3.5699,-.2539,-.0191;3.0197,-1.0244,-.2531;-1.6773,3.1264,-.2805;-2.0252,2.5904,.4683;2.8606,1.7788,-1.7604;3.4244,2.5368,-1.5622;3.2008,1.0499,-1.1907;-2.3835,1.4893,1.821;-3.3212,1.482,2.0509;-2.2089,.607,1.4537;1.7591,.7215,1.9372;1.248,1.1434,1.2115;1.8408,1.3842,2.634; 0.5050479 0.3880200 0.3243969 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= 669 RedAO= T EigKep= 3.59D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04680174659 -1013.08607219663 -0.039270450033 -1013.08625087511 -0.000178678489 -1013.08641072732 -0.000159852206 -1013.08642111366 -0.000010386342 -1013.08642199719 -0.000000883528 -1013.08642202283 -0.000000025642 -1013.08642203202 -0.000000009186 -1013.08642203207 -0.000000000056 -1013.08642203 9 1.009605989979e+03 -4.574146575306e+03 1.464584754482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3180.600S Fri Sep 30 01:21:09 2022 -24.65787 -24.64916 -24.64862 -19.16557 -19.14115 -19.13313 -19.13271 -19.13159 -19.12568 -19.12417 -19.12267 -19.11869 -6.86287 -1.20769 -1.16508 -1.16288 -1.06646 -1.03029 -1.02953 -1.02264 -1.01623 -1.01231 -1.00586 -1.00404 -0.99723 -0.59416 -0.58285 -0.55512 -0.55046 -0.54384 -0.54262 -0.53544 -0.53122 -0.52630 -0.52399 -0.52139 -0.51066 -0.49914 -0.44842 -0.43930 -0.43030 -0.42589 -0.41749 -0.41463 -0.40892 -0.40282 -0.40175 -0.39747 -0.39392 -0.38645 -0.38124 -0.37884 -0.36772 -0.34292 -0.33735 -0.33119 -0.32932 -0.32862 -0.32402 -0.32276 -0.31857 -0.00626 0.01731 0.02313 0.02822 0.05162 0.05851 0.07063 0.07561 0.07906 0.10291 0.10762 0.11160 0.11812 0.12419 0.13077 0.13582 0.14141 0.15008 0.15332 0.15711 0.16219 0.17193 0.17580 0.17749 0.18079 0.18553 0.18891 0.19419 0.19903 0.20394 0.20879 0.21467 0.22773 0.22855 0.23050 0.23448 0.24008 0.24131 0.24691 0.25083 0.25585 0.25873 0.26434 0.26720 0.26986 0.27064 0.27696 0.27997 0.28514 0.29186 0.29629 0.29837 0.30320 0.30562 0.31011 0.32919 0.33109 0.33577 0.34667 0.36439 0.36934 0.37356 0.38248 0.39534 0.40840 0.41761 0.42709 0.43957 0.44744 0.45701 0.46527 0.46682 0.47233 0.47831 0.48990 0.49707 0.50859 0.51128 0.51760 0.53007 0.53157 0.53882 0.54466 0.55368 0.55710 0.55944 0.56640 0.57272 0.57752 0.58719 0.59701 0.59906 0.60936 0.61036 0.62187 0.63732 0.64279 0.64902 0.65493 0.66164 0.67288 0.67790 0.68822 0.69864 0.70996 0.71095 0.71557 0.72442 0.73704 0.76714 0.77649 0.78456 0.78710 0.79363 0.79748 0.80687 0.81737 0.83337 0.84443 0.85155 0.85689 0.85971 0.87340 0.87682 0.88504 0.89336 0.89880 0.90649 0.91871 0.92616 0.93072 0.93694 0.94141 0.94846 0.96216 0.96789 0.97456 0.98286 0.99268 0.99737 1.00574 1.00795 1.01837 1.01950 1.02108 1.03020 1.03669 1.04967 1.05828 1.06017 1.06341 1.06758 1.07190 1.07605 1.09400 1.09615 1.10224 1.11299 1.12063 1.12212 1.13169 1.13712 1.14411 1.15235 1.16057 1.16528 1.17978 1.18756 1.19776 1.20210 1.21053 1.21201 1.22515 1.23497 1.24033 1.25218 1.25535 1.26430 1.27144 1.28116 1.28938 1.29265 1.29848 1.31408 1.31683 1.32614 1.33459 1.35134 1.35553 1.36272 1.37190 1.37726 1.38153 1.38629 1.38945 1.40440 1.40732 1.41195 1.42630 1.43313 1.43949 1.44966 1.45252 1.46360 1.47120 1.48013 1.48845 1.49219 1.51019 1.51295 1.52299 1.53884 1.54229 1.56200 1.57036 1.57280 1.58318 1.59866 1.60468 1.61239 1.61477 1.62610 1.63223 1.64240 1.66041 1.66697 1.67431 1.68387 1.69945 1.70879 1.72787 1.73188 1.77114 1.78928 1.79289 1.80929 1.83603 1.84244 1.85805 1.87812 1.89582 1.90281 1.91544 1.93666 1.96360 1.98130 2.00876 2.04374 2.05130 2.08408 2.11581 2.12206 2.13766 2.15679 2.17106 2.20111 2.20215 2.21597 2.23968 2.26004 2.28105 2.30899 2.31182 2.32158 2.34499 2.36081 2.39599 2.42280 2.53077 2.57107 2.63168 2.64688 2.68381 2.70623 2.71253 2.73147 2.74675 2.76444 2.77603 2.78460 2.80936 2.81497 2.82418 2.82893 2.86500 2.87304 2.90032 2.94031 2.97468 3.00349 3.02521 3.07554 3.11078 3.12548 3.13248 3.14705 3.15581 3.17541 3.20314 3.21414 3.23381 3.24057 3.26165 3.27442 3.29862 3.30511 3.32354 3.33445 3.34281 3.34754 3.35310 3.36467 3.37655 3.38370 3.38882 3.40526 3.40884 3.41313 3.44042 3.44914 3.46405 3.46769 3.47649 3.48380 3.48908 3.50147 3.52198 3.53279 3.54071 3.54442 3.55442 3.57013 3.57970 3.59110 3.61079 3.63000 3.63906 3.64821 3.67904 3.70795 3.74324 3.79763 3.81563 3.84225 3.85433 3.86279 3.91461 3.96706 3.99655 4.02477 4.04473 4.05113 4.05915 4.06861 4.09228 4.11778 4.15099 4.15511 4.16635 4.17458 4.18604 4.19779 4.22619 4.23611 4.24516 4.25216 4.27479 4.29282 4.30170 4.31848 4.34012 4.35446 4.36538 4.40481 4.43719 4.48015 4.52420 4.62851 4.63535 4.63983 4.64612 4.65133 4.65498 4.66257 4.67025 4.68287 4.69206 4.70240 4.71390 4.73302 4.74396 4.77178 4.77842 4.79028 4.80773 4.81564 4.83098 4.85613 4.85746 4.86830 4.87298 4.88199 4.89239 4.89812 4.90499 4.95502 4.96595 4.98141 5.00023 5.00369 5.02373 5.03401 5.04195 5.05829 5.06134 5.07825 5.11283 5.13908 5.15571 5.16880 5.17722 5.18413 5.19131 5.19562 5.21069 5.24081 5.25099 5.25967 5.27230 5.28701 5.28880 5.29791 5.30235 5.30919 5.31579 5.33793 5.34747 5.35493 5.35625 5.36827 5.37813 5.38118 5.38898 5.40056 5.40969 5.41901 5.42362 5.42934 5.44169 5.45467 5.46836 5.47863 5.48477 5.49155 5.50245 5.51730 5.55216 5.57682 5.58850 5.59210 5.59944 5.60639 5.60984 5.61890 5.62201 5.62889 5.66219 5.67071 5.67781 5.69878 5.72362 5.75108 5.75409 5.76147 5.77150 5.77890 5.78806 5.80720 5.82106 5.83097 5.84429 5.87615 5.89784 5.90861 5.92455 5.97128 6.09520 6.38343 6.45190 6.48194 6.50087 6.53546 6.61536 6.63931 6.64448 6.64665 6.65563 6.68725 6.71992 6.72733 6.74790 6.77395 6.81023 6.86268 6.90429 6.91664 6.92154 6.94420 6.95311 6.97047 6.97890 6.99743 7.00117 7.00459 7.01123 7.02402 7.03533 7.04182 7.06834 7.07357 7.09292 7.10329 7.13508 7.14680 7.17792 7.19492 7.23944 7.34473 7.36882 7.39860 7.43780 7.45331 7.65236 8.02857 8.04905 14.35654 14.36909 14.37010 14.38059 14.38400 14.38693 14.39082 14.39505 14.39712 14.39931 14.40941 14.41201 14.43241 14.43695 14.43935 14.44426 14.46253 14.46738 14.47262 14.47415 14.47771 14.49790 14.51012 14.51738 14.52805 14.53929 14.61237 14.66526 14.66783 14.67694 14.67983 14.68874 14.69574 14.71930 14.74313 14.77989 14.95437 15.01680 15.04529 15.06541 15.06976 15.07117 15.08411 15.08865 15.09527 16.00093 19.32087 19.34166 19.35666 19.36230 19.37051 19.38644 19.40782 19.41711 19.45005 19.45911 19.48607 19.56166 19.57265 19.61710 19.62611 50.01412 50.01750 50.03489 50.03581 50.04479 50.06875 50.07529 50.10089 50.12096 66.99310 67.06509 67.07719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.257693 -0.448743 -0.426309 -0.463335 -1.219320 0.742168 0.612749 0.360853 0.329666 0.279197 -0.751189 0.447078 -0.924801 0.458144 0.310906 0.498258 -0.769593 0.420066 -0.750913 0.355196 -0.763907 0.485395 -0.811511 0.292913 0.496741 -0.737655 0.302126 0.404369 -0.707835 0.408656 0.312934 -0.00000 2.3144 3.0703 2.4831 4.5770 -86.0249 -78.9349 -89.5106 -2.9492 -5.0435 4.7961 -1.2014 5.8886 -4.6872 -2.9492 -5.0435 4.7961 -74.8999 -37.1549 15.1356 59.8452 61.6859 37.7199 -6.3002 28.2768 -17.9820 24.2285 -2133.2347 -1444.1850 -937.3976 24.9419 -115.7552 32.3204 9.2880 49.7001 87.5763 -471.2543 -465.2177 -393.6226 5.9465 -35.6860 -5.3973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.086422 RMSD=8.577e-09 Dipole=-0.6435532,1.1043033,1.2684527 Quadrupole=0.8797901,-1.6452789,0.7654888,-0.0910526,-5.7588491,-3.5258001 PG=C01 [X(B1F3H18O9)] 0 0.4921142621 -1.7672661383 -1.0486163339 0 1.4831511758 -2.2234418043 -1.9133678768 0 -0.6764535546 -2.5202913893 -1.1381539931 0 0.9781091845 -1.8184233304 0.2966721127 0 0.1643651864 -0.354982052 -1.4128398443 0 -0.5455308316 0.0925712105 -0.8002507376 0 0.9665434943 0.265969435 -1.4690910638 0 0.5151818113 3.1670713214 0.3933173768 0 2.1384520428 -0.4007749921 1.0316768963 0 -3.3127550475 -1.8236843939 0.2242976153 0 2.1490574014 1.2943321673 -1.3598653756 0 2.4755576714 1.0449162544 -0.4592051672 0 -1.5200220806 0.7609532272 0.093737102 0 -1.9036161959 1.5297934841 -0.3894773253 0 2.881780471 1.1593197499 -1.9743991779 0 -2.2389040578 0.1309240037 0.3434449807 0 2.5094273027 0.4784847905 1.202385256 0 1.7453791156 0.9968448929 1.5360159209 0 0.6153466704 3.5397526454 -0.5037343113 0 1.1752845954 2.8810765573 -0.955069399 0 -3.1783690221 -1.204984125 0.9533646615 0 -2.4429658105 -1.5927169448 1.480513737 0 -1.9875049061 3.0454141244 -1.3083929211 0 -2.5478446064 3.7143925321 -0.8959804756 0 -1.0650919233 3.3054699697 -1.0779827538 0 -0.9621917482 -2.0437405349 2.3605310276 0 -0.9737725333 -2.9638490703 2.6526593877 0 -0.2686230594 -2.0054467778 1.6812661104 0 0.2497995954 1.9572533329 1.8242210325 0 -0.4676018142 1.4799698058 1.3517047691 0 -0.0894615167 2.1558230087 2.7055948391