Gaussian 16 GINC-CIBELES2-131 LAMSABHI Optimization 9Agua-BF3 CONF30 gas 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 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:-.6991,-1.6533,-.7238;-.0713,-2.7001,-1.3442;-2.0826,-1.7047,-.792;-.3135,-1.5609,.627;-.2717,-.3871,-1.4476;-.5953,.4983,-1.0268;.7005,-.3548,-1.7536;1.3893,-1.2673,1.7568;2.462,1.5836,.248;1.1755,.5404,2.8203;2.1735,-.3575,-2.1166;2.6477,.0517,-1.3575;-1.2284,1.7014,-.4399;-2.0464,1.7208,-.9774;2.4499,-1.2765,-2.1623;-1.5219,1.4334,.4757;3.1178,.8438,.0843;3.9895,1.245,.0984;2.0327,-.7159,2.2174;2.5707,-.3158,1.5143;.6323,1.348,3.0325;.8142,1.5827,3.9444;-3.3862,.8513,-1.9414;-3.1593,.7618,-2.8694;-3.2847,-.0374,-1.5821;-1.8568,.8303,1.9661;-1.8851,-.1243,1.8554;-1.0509,1.0067,2.4881;1.3566,2.676,.6574;1.0837,2.4261,1.558;.5463,2.6457,.1306; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212098/Gau-23312.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212098/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF30/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF30 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 9 9 10 10 11 11 12 13 13 14 16 17 17 19 21 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 19 21 12 15 17 14 16 23 26 18 20 20 22 28 30 24 25 27 28 30 31 1.3693 1.3861 1.4078 1.5198 1.0323 1.0197 1.4808 1.5171 0.9645 1.0021 1.6071 1.636 0.9962 0.9842 0.9608 1.7108 0.979 0.9981 1.8657 1.6424 0.9597 1.9207 0.9716 0.959 1.8017 1.8816 0.9594 0.964 0.9614 0.9762 0.9737 0.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 9 9 9 12 12 18 8 8 10 17 10 10 10 22 22 28 14 14 24 16 16 27 9 9 30 21 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 17 17 17 17 17 17 19 19 19 20 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 23 12 18 20 18 20 20 10 20 20 19 22 28 30 28 30 30 24 25 25 27 28 28 30 31 31 29 114.0171 111.0597 106.9893 108.8464 106.7508 108.9771 115.6132 115.9375 113.2071 106.4124 107.0044 107.205 98.9555 105.7305 105.2639 150.9935 107.4357 106.4609 97.9144 117.098 105.6426 120.0139 105.3987 105.0224 103.9264 160.9399 107.3091 106.9468 99.5974 120.724 124.0162 95.5031 111.9263 99.2895 104.4567 105.4338 104.5085 105.3831 104.7128 114.599 105.1315 159.9121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 17 19 11 13 21 5 5 17 19 11 13 21 6 7 9 10 12 16 28 6 7 9 10 12 16 28 13 11 29 21 17 26 26 13 11 29 21 17 26 26 8 2 1 3 4 1 2 8 2 1 3 4 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 182.7616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.8052 177.4382 174.1516 170.0327 173.4089 169.4115 186.7787 183.7049 173.996 187.4294 188.1547 176.0285 190.672 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 7 7 7 7 7 15 15 15 6 6 14 14 12 12 18 18 20 20 8 8 8 20 20 20 6 16 13 13 9 12 18 8 10 10 10 22 22 30 30 10 22 28 14 9 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 13 13 14 14 17 17 17 19 19 21 21 21 21 21 21 21 21 21 23 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 26 26 26 26 29 29 29 29 29 29 21 21 21 21 21 21 14 14 23 23 20 20 20 20 20 26 26 26 26 26 26 30 30 30 24 30 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 20 9 18 20 27 28 27 28 30 31 30 31 30 31 22 28 30 22 28 30 23 23 24 25 19 19 19 17 17 16 27 16 27 16 27 29 29 29 25 21 21 -174.0865 -38.1047 63.4747 -160.5434 -53.9277 82.0542 -90.4164 23.1422 44.8561 158.4147 -89.855 17.8974 130.9429 -121.3048 -42.4447 -161.6478 59.4263 -154.4918 86.3051 -52.6208 -22.0341 87.6304 81.3493 -168.9862 123.8376 10.4457 -107.6484 138.9597 15.8184 -97.5735 134.484 1.3333 -95.5886 -116.705 110.1443 13.2223 30.5303 -78.5868 -90.6405 19.147 18.452 -92.2236 132.7006 78.0324 -32.4428 -88.0899 19.5476 147.0173 -105.3452 12.1761 119.8136 28.2167 146.7825 -80.0403 106.4679 -37.5674 83.553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1091.6155317975 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= 1.53D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 35 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00093 0.00222 0.00245 0.00302 0.00405 0.00458 0.00606 0.00754 0.00778 0.01175 0.01274 0.01431 0.01809 0.02039 0.02363 0.02531 0.02701 0.03004 0.03180 0.03597 0.03788 0.03912 0.04241 0.04324 0.04414 0.04591 0.04890 0.05113 0.05472 0.05602 0.05695 0.06064 0.06390 0.06824 0.07102 0.07569 0.07691 0.07826 0.08068 0.08513 0.08906 0.09066 0.09318 0.09754 0.10198 0.10332 0.10741 0.11170 0.11463 0.11845 0.12081 0.12438 0.12501 0.14636 0.15378 0.15885 0.17156 0.20060 0.23404 0.24890 0.26093 0.26551 0.30508 0.36321 0.38173 0.43599 0.44415 0.45226 0.45665 0.47045 0.48074 0.48685 0.50455 0.50923 0.51353 0.52457 0.53828 0.54253 0.54559 0.55090 0.55367 0.55564 0.55645 0.55929 0.56763 0.59069 -1.35953667e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.59087 2.63865 2.69652 2.87372 1.93384 1.91252 2.90001 2.93997 1.83344 1.89159 3.10783 3.18373 1.87908 1.85899 1.81942 3.29398 1.84765 1.88587 3.53135 3.15172 1.81841 3.61449 1.83914 1.81759 3.50117 3.58576 1.81588 1.83391 1.82770 1.84428 1.84308 1.83830 2.00195 1.93804 1.87468 1.90138 1.85750 1.88513 1.99753 2.01043 1.98130 1.91857 1.96988 1.88373 1.74574 1.83467 1.83537 2.53074 1.93225 1.86779 1.67941 2.10690 1.64894 2.17981 1.89772 1.85253 1.84997 2.80620 1.88072 1.76100 1.71519 2.15859 2.24253 1.61350 2.39050 1.81823 1.86224 1.80568 1.87437 1.83611 1.86736 2.04735 1.84131 2.77579 3.15389 3.12581 3.04644 2.95460 2.91132 2.98926 2.87360 3.28313 3.17962 3.02037 3.30527 3.30192 3.03389 3.36040 -3.03301 -0.68919 1.09811 -2.84126 -0.94135 1.40246 -1.69746 0.39622 0.63578 2.72946 -1.53528 0.34583 2.37699 -2.02508 -0.61374 -2.80770 1.08021 -2.71526 1.37396 -1.02131 -0.22564 1.68175 1.59010 -2.78570 2.12257 0.09811 -1.77217 2.48656 0.46308 -1.56137 2.38263 0.06919 -1.54677 -1.95813 2.01161 0.39565 0.71523 -1.18372 -2.41128 -0.05830 0.08845 -1.85636 2.10925 1.48654 -0.52958 -1.58041 0.25774 2.59388 -1.85115 0.13030 1.96846 0.33262 2.43784 -1.43692 2.34060 -0.65125 1.54135 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00010 -0.00012 0.00000 0.00011 0.00003 0.00008 0.00013 -0.00035 0.00001 0.00001 -0.00006 0.00003 0.00003 0.00002 0.00001 -0.00010 -0.00003 0.00013 0.00055 -0.00055 0.00001 -0.00031 0.00004 0.00002 -0.00042 -0.00044 -0.00001 -0.00000 0.00003 0.00004 0.00002 0.00004 0.00003 -0.00006 -0.00005 0.00006 0.00004 -0.00003 0.00007 -0.00005 0.00033 -0.00037 0.00002 0.00006 0.00036 -0.00068 0.00006 -0.00033 0.00020 -0.00003 -0.00010 -0.00002 0.00029 -0.00031 0.00012 -0.00002 -0.00001 0.00006 0.00003 0.00000 -0.00010 -0.00012 -0.00002 0.00021 0.00122 0.00016 0.00013 -0.00007 0.00011 -0.00001 0.00024 0.00017 -0.00011 0.00011 -0.00017 -0.00057 -0.00008 -0.00011 -0.00003 0.00038 0.00013 -0.00029 -0.00036 -0.00008 0.00007 0.00031 0.00021 0.00031 -0.00028 0.00025 -0.00031 0.00022 -0.00039 0.00014 -0.00032 -0.00049 0.00024 0.00007 0.00029 0.00035 0.00005 0.00011 0.00034 0.00027 0.00034 0.00053 0.00047 0.00053 -0.00001 0.00004 0.00020 0.00026 -0.00028 -0.00037 -0.00011 -0.00021 -0.00053 -0.00063 0.00018 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1.99762 2.01032 1.98158 1.91823 1.96988 1.88377 1.74593 1.83419 1.83539 2.53050 1.93241 1.86777 1.67931 2.10685 1.64935 2.17945 1.89787 1.85250 1.84980 2.80627 1.88074 1.76100 1.71502 2.15852 2.24259 1.61362 2.39143 1.81831 1.86232 1.80570 1.87450 1.83612 1.86764 2.04742 1.84126 2.77591 3.15381 3.12569 3.04638 2.95472 2.91135 2.98963 2.87368 3.28300 3.17952 3.02027 3.30521 3.30189 3.03390 3.36066 -3.03322 -0.68900 1.09790 -2.84105 -0.94161 1.40262 -1.69780 0.39571 0.63580 2.72931 -1.53530 0.34581 2.37679 -2.02529 -0.61356 -2.80764 1.08041 -2.71488 1.37423 -1.02090 -0.22569 1.68179 1.59017 -2.78553 2.12227 0.09766 -1.77236 2.48621 0.46241 -1.56220 2.38287 0.06951 -1.54656 -1.95791 2.01190 0.39583 0.71400 -1.18451 -2.41179 -0.05717 0.09115 -1.85387 2.11167 1.48424 -0.53196 -1.58044 0.25777 2.59381 -1.85117 0.13012 1.96833 0.33256 2.43768 -1.43698 2.34227 -0.65100 1.54181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001454 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.705114e-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 9 9 10 10 11 11 12 13 13 14 16 17 17 19 21 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 19 21 12 15 17 14 16 23 26 18 20 20 22 28 30 24 25 27 28 30 31 1.371 1.3963 1.4269 1.5207 1.0233 1.0121 1.5346 1.5558 0.9702 1.001 1.6446 1.6848 0.9944 0.9837 0.9628 1.7431 0.9777 0.998 1.8687 1.6678 0.9623 1.9127 0.9732 0.9618 1.8527 1.8975 0.9609 0.9705 0.9672 0.9759 0.9753 0.9728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 9 9 9 12 12 18 8 8 10 17 10 10 10 22 22 28 14 14 24 16 16 27 9 9 30 21 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 17 17 17 17 17 17 19 19 19 20 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 23 12 18 20 18 20 20 10 20 20 19 22 28 30 28 30 30 24 25 25 27 28 28 30 31 31 29 114.7035 111.0416 107.4113 108.9411 106.4267 108.0101 114.4502 115.1889 113.5202 109.9258 112.8656 107.9296 100.0234 105.119 105.159 145.0008 110.7098 107.0167 96.2232 120.7165 94.4776 124.894 108.7316 106.1423 105.9954 160.7832 107.7575 100.8982 98.2729 123.678 128.4876 92.4468 136.9654 104.1769 106.6985 103.4576 107.3935 105.2013 106.992 117.3047 105.4992 159.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 17 19 11 13 21 5 5 17 19 11 13 6 7 9 10 12 16 28 6 7 9 10 12 16 13 11 29 21 17 26 26 13 11 29 21 17 26 8 2 1 3 4 1 2 8 2 1 3 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.7044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0959 174.5483 169.2862 166.8064 171.2722 164.645 188.1093 182.1788 173.0542 189.3782 189.1863 173.8288 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 14 14 12 12 18 18 20 20 8 8 8 20 20 20 6 16 13 13 9 12 18 8 10 10 10 22 22 30 30 10 22 28 14 9 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 13 13 14 14 17 17 17 19 19 21 21 21 21 21 21 21 21 21 23 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 26 26 26 26 29 29 29 29 29 29 21 21 21 21 21 21 14 14 23 23 20 20 20 20 20 26 26 26 26 26 26 30 30 30 24 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 20 9 18 20 27 28 27 28 30 31 30 31 30 31 22 28 30 22 28 30 23 23 24 25 19 19 19 17 17 16 27 16 27 16 27 29 29 29 25 21 -173.7787 -39.4879 62.9171 -162.7921 -53.9355 80.3553 -97.2575 22.7019 36.4272 156.3866 -87.9653 19.8147 136.1915 -116.0285 -35.1646 -160.8696 61.8917 -155.5728 78.7222 -58.5166 -12.928 96.3571 91.1062 -159.6086 121.6142 5.6215 -101.5377 142.4696 26.5327 -89.4601 136.5149 3.9642 -88.6234 -112.1924 115.257 22.6693 40.9799 -67.8222 -138.156 -3.3401 5.0681 -106.3616 120.8513 85.1723 -30.3428 -90.551 14.7675 148.6185 -106.063 7.4658 112.7843 19.0576 139.6777 -82.3297 134.1063 -37.314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0338981176 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 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3.886155 0.000000 3.017885 4.235439 3.041188 2.097087 3.538722 3.131015 4.213957 3.003989 4.800198 3.124097 5.428754 5.366022 2.983233 3.423622 5.806406 2.113730 5.241512 6.125153 3.569864 4.138252 3.133427 3.852705 4.083348 5.019299 3.690672 0.967175 0.000000 4.206031 5.410936 4.430677 3.189852 4.315663 3.677955 4.803486 3.250500 4.265698 2.262309 5.790294 5.478411 3.073971 3.731282 6.288716 2.169618 4.872784 5.625201 3.400511 3.909421 1.852741 2.516762 4.906844 5.866838 4.764519 0.975949 1.543669 0.000000 4.982956 5.943133 5.703148 4.532181 4.050565 3.339168 3.946821 3.936344 1.644593 3.025162 4.259719 3.644868 2.853651 3.763234 5.059517 3.030193 2.638196 3.111763 3.686639 3.278695 2.829875 3.563118 5.573148 6.359848 5.701150 3.834479 4.255085 3.422384 0.000000 5.047484 6.067481 5.721952 4.344315 4.379552 3.664392 4.386639 3.626895 2.143228 2.265451 4.803691 4.171586 3.078081 4.011063 5.508841 2.928307 3.027611 3.520223 3.299435 3.119466 1.897504 2.607157 5.772068 6.632987 5.842800 3.305620 3.782112 2.708015 0.975316 0.000000 4.514547 5.580152 5.065527 4.252665 3.500524 2.651002 3.579280 4.090741 2.262466 3.454940 4.193412 3.783662 1.947857 2.815586 5.045356 2.287898 3.200775 3.808664 4.066212 3.745073 3.216420 4.044880 4.647129 5.416335 4.844347 3.424968 3.878314 3.254258 0.972784 1.550684 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:-1.6224,.9094,-.7624;-1.8553,2.2167,-1.1037;-2.7478,.0843,-.8104;-.5972,.3421,-1.5768;-1.1395,.8946,.6795;-.8369,-.0234,1.0155;-.5078,1.6447,.9299;1.2772,.708,-1.7356;2.6385,.5122,1.3374;2.5886,-1.018,-1.3737;.4936,2.7876,1.2636;1.4166,2.4523,1.2053;-.5389,-1.4782,1.4024;-1.4232,-1.7563,1.7132;.4136,3.5405,.669;-.4047,-1.9556,.5363;2.8223,1.4402,1.0103;3.6725,1.7042,1.3754;2.2384,.6064,-1.6515;2.4902,1.0779,-.8382;2.6378,-1.9492,-1.0285;3.3548,-2.3953,-1.4889;-3.2606,-1.6601,1.3867;-4.061,-1.5431,1.9054;-3.3354,-1.0681,.6213;-.1054,-2.4728,-1.0208;-.4425,-1.7492,-1.567;.8618,-2.4624,-1.1509;2.275,-1.0639,1.6348;2.483,-1.5625,.8228;1.3484,-1.2771,1.8405; 0.5360338 0.3934913 0.3309009 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= 1.51D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 1.68274876e+00 2.79405956e-01 8.25240508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.000132012 0.000907430 -0.001803251 0.004227215 -0.004845224 -0.003691529 -0.008882330 0.002587041 -0.001733307 0.004354800 0.003319494 0.008749168 0.001227658 0.002644978 -0.001557687 0.000693360 -0.002879344 -0.000816227 -0.003310560 -0.000805711 0.001481553 -0.003830835 -0.003319494 -0.002994183 0.000577694 0.001214707 0.000106309 0.001049147 -0.001272546 0.001054018 -0.000083130 0.000836255 -0.001425771 0.001535326 0.000039859 0.000730997 0.001169349 0.002770437 0.000862804 -0.000766538 0.001095514 -0.000102875 0.001506924 -0.002783377 -0.000856335 -0.000718935 0.000813203 0.000067825 -0.000858396 -0.002323388 0.000845839 0.003087985 0.001195274 -0.000016423 0.000746234 0.001094128 0.001836920 0.001969783 0.000478542 -0.002674755 -0.001370697 0.002443754 -0.002282415 0.000427991 0.000889823 0.003260170 0.000607952 0.003970264 0.002072730 -0.000265377 -0.000284559 -0.004058401 0.000682367 -0.005693807 0.001995854 -0.001251618 0.002464260 -0.000755645 0.000246291 -0.004577164 -0.000244064 0.001429653 -0.000044599 0.001694422 0.001402013 0.000247712 -0.000570513 -0.001667211 -0.000407747 0.002874201 -0.004068127 0.000224285 -0.002049429 0.008882330 0.002452058 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99322705346 -1012.99322849698 -0.000001443518 -1012.99322850087 -0.000000003891 -1012.99322851359 -0.000000012723 -1012.99322851442 -0.000000000829 -1012.99322851448 -0.000000000060 -1012.99322851 6 1.009871416967e+03 -4.592920408578e+03 1.474438453793e+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) PT29326.700S Fri Sep 30 00:10:54 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 0.967489 -0.338061 -0.387924 -0.437331 -0.996179 0.555091 0.583974 0.287531 0.431931 0.426320 -0.669930 0.410290 -0.919707 0.429653 0.279827 0.451208 -0.771408 0.308512 -0.586040 0.336995 -0.789636 0.314064 -0.517247 0.249000 0.282985 -0.592498 0.270907 0.365770 -0.622769 0.340628 0.336554 -0.00000 -24.65913 -24.65391 -24.64523 -19.17883 -19.16134 -19.16074 -19.15298 -19.14533 -19.14250 -19.13872 -19.13825 -19.13306 -6.87525 -1.21157 -1.16908 -1.16660 -1.08083 -1.05665 -1.04885 -1.04205 -1.03856 -1.02977 -1.02584 -1.02208 -1.01487 -0.60896 -0.60011 -0.58210 -0.57331 -0.57049 -0.56460 -0.55761 -0.55450 -0.54679 -0.54511 -0.53182 -0.51377 -0.50436 -0.46573 -0.45891 -0.44159 -0.43567 -0.43150 -0.42423 -0.41760 -0.41209 -0.40478 -0.40445 -0.39856 -0.39139 -0.38357 -0.37857 -0.37550 -0.36090 -0.35598 -0.35070 -0.35045 -0.33854 -0.33464 -0.33417 -0.32912 -0.02196 0.00417 0.00866 0.02365 0.03829 0.04819 0.05817 0.07033 0.07956 0.09018 0.09545 0.09935 0.10575 0.11177 0.12136 0.13288 0.13483 0.13579 0.14203 0.15140 0.15575 0.16237 0.16924 0.17517 0.17924 0.18286 0.18529 0.18822 0.19858 0.20507 0.20806 0.20943 0.21892 0.22090 0.22408 0.22863 0.23461 0.23820 0.24151 0.24556 0.25132 0.25236 0.25988 0.26395 0.27097 0.27558 0.28283 0.28829 0.29066 0.29811 0.29915 0.30370 0.30709 0.32026 0.33005 0.33574 0.34030 0.34788 0.35633 0.36029 0.37447 0.38180 0.39164 0.39852 0.41328 0.42492 0.43528 0.44378 0.45572 0.46995 0.47978 0.49381 0.50180 0.50576 0.51804 0.52868 0.53296 0.53974 0.54739 0.55179 0.56108 0.56853 0.57669 0.57813 0.59595 0.60270 0.60765 0.61706 0.63237 0.63585 0.65806 0.67302 0.68384 0.71091 0.71325 0.77362 0.91845 0.91950 0.93570 0.95002 0.95210 0.96022 0.96600 0.97383 0.98053 0.99650 1.00157 1.01252 1.01998 1.02547 1.02674 1.03606 1.04347 1.04598 1.05909 1.06202 1.07082 1.08003 1.08904 1.10007 1.10257 1.11491 1.13821 1.16085 1.18015 1.21544 1.23737 1.24462 1.25959 1.27202 1.28484 1.29335 1.30095 1.30455 1.31737 1.32402 1.33437 1.34784 1.36303 1.36942 1.37739 1.38949 1.39223 1.39830 1.40517 1.41303 1.42369 1.42932 1.44139 1.44584 1.46164 1.47590 1.47865 1.48879 1.49024 1.50331 1.50799 1.52807 1.52995 1.53999 1.54936 1.56424 1.58869 1.59736 1.61463 1.62239 1.64313 1.65022 1.67434 1.68902 1.70751 1.71481 1.72932 1.73828 1.75400 1.78272 1.78533 1.80614 1.81681 1.83912 1.90420 1.95761 1.99774 2.00136 2.01150 2.02096 2.04179 2.07282 2.08849 2.13873 2.16913 2.17409 2.18869 2.21388 2.23683 2.24939 2.27118 2.29810 2.30492 2.32421 2.34611 2.36638 2.37837 2.39304 2.40931 2.45307 2.48612 2.49689 2.50242 2.55287 2.61737 2.63679 2.65892 2.66320 2.69304 2.70104 2.72280 2.74822 2.78523 2.79366 2.82786 2.84341 2.87346 2.92972 3.04892 3.06265 3.08530 3.08977 3.10223 3.10457 3.11179 3.12093 3.13246 3.13666 3.15103 3.16181 3.17506 3.18228 3.18559 3.21498 3.22523 3.24363 3.26899 3.27876 3.29884 3.30548 3.31865 3.32152 3.33919 3.35035 3.44385 3.61633 3.65791 3.66968 3.68802 3.69515 3.72541 3.73588 3.74363 3.77489 3.79995 3.80382 3.80920 3.82341 3.83348 3.83657 3.86579 3.87765 3.88717 3.89188 3.89928 3.90327 3.91818 3.92189 3.92826 3.95805 3.97396 3.99420 4.07749 4.24386 4.26618 4.39125 4.63787 4.65795 4.95683 4.96773 4.98917 4.99543 5.00599 5.00768 5.04570 5.05974 5.10525 5.33485 5.35520 5.37128 5.39310 5.41027 5.42872 5.44671 5.47522 5.50904 5.63258 5.63637 5.63793 5.63993 5.65324 5.65968 5.67504 5.69356 5.78210 6.33032 6.33683 6.36895 6.40229 6.43803 6.45094 6.48509 6.63259 6.66704 14.55102 49.85850 49.86434 49.89360 49.89940 49.92199 49.92460 49.93080 49.94192 49.96955 66.83562 66.84243 66.85211 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 0.918591 -0.314556 -0.356097 -0.431200 -0.938423 0.530225 0.588098 0.285644 0.418156 0.397129 -0.675469 0.396968 -0.846116 0.401502 0.281606 0.410220 -0.760095 0.312889 -0.595678 0.334266 -0.764543 0.321201 -0.602325 0.292792 0.298451 -0.584444 0.272559 0.353825 -0.631187 0.334733 0.351278 -0.00000 1.44333081e+00 2.66364896e-01 8.09016435e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6686 0.6770 2.0563 4.2597 -65.4811 -81.0618 -85.7834 4.7199 -9.0222 5.4177 11.9610 -3.6197 -8.3413 4.7199 -9.0222 5.4177 16.0454 45.0419 -4.0375 43.1244 -15.8993 33.7623 -12.9655 -15.7867 -1.6890 29.1951 -1562.7564 -1293.5148 -834.4446 72.6842 -127.3918 -21.9040 0.4379 -30.9236 5.5075 -505.1945 -423.5070 -387.3346 81.8006 -37.9337 15.0698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9932285 7.826E-9 1.465E-5 6.7459705,-11.4339459,4.6879754,-0.3969835,5.8789432,1.4469865 C01 [X(B1F3H18O9)] 1.3782502 0.949923 0.0820634 0.000054048 0.000027198 0.000024871 -0.000001654 -0.000006136 -0.000003854 -0.000027396 -0.000004835 -0.000002455 -0.000008696 -0.000004461 -0.000022958 -0.000006598 0.000001920 0.000010316 -0.000009355 0.000002494 -0.000000279 0.000000783 -0.000007639 0.000002293 0.000001057 -0.000000546 -0.000006182 -0.000015402 0.000020047 0.000000703 0.000022280 -0.000009641 -0.000021907 0.000005267 -0.000012729 -0.000003290 -0.000006946 -0.000006737 -0.000012301 -0.000000792 0.000015217 -0.000008419 0.000013471 -0.000010190 0.000029001 0.000005543 0.000007571 -0.000001723 -0.000002258 -0.000005598 0.000000034 -0.000011204 0.000012291 -0.000013511 -0.000000240 -0.000006408 -0.000005930 -0.000020351 -0.000019076 -0.000014765 0.000011700 0.000017470 0.000048832 -0.000004828 0.000015261 0.000017494 -0.000002097 -0.000007696 -0.000000921 -0.000018682 0.000012327 -0.000027674 -0.000002552 -0.000009833 0.000008213 0.000006693 0.000001639 0.000002128 0.000008131 -0.000002379 -0.000013942 -0.000002997 0.000001267 0.000003709 0.000005515 0.000002640 0.000009441 0.000035914 -0.000026048 0.000012007 -0.000032273 -0.000000274 -0.000009033 0.000003918 0.000002884 0.000000102 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:-.7656,-1.6372,-.7754;-.1648,-2.7393,-1.327;-2.1532,-1.5932,-.9242;-.4443,-1.518,.6098;-.2172,-.4133,-1.4922;-.5201,.4805,-1.0965;.7716,-.4462,-1.7056;1.2005,-1.1685,1.5291;2.5199,1.6573,.2607;1.1643,.5867,2.8511;2.3018,-.5166,-1.9776;2.7895,-.026,-1.2782;-1.158,1.7261,-.4668;-1.9697,1.7935,-1.0078;2.6374,-1.4188,-1.9957;-1.469,1.4318,.4347;3.2026,.9405,.1124;4.0675,1.3565,.1825;1.8834,-.6992,2.0339;2.4792,-.2995,1.3763;.6603,1.403,3.1125;.8681,1.5943,4.0319;-3.3583,.8347,-1.8105;-3.8297,.8495,-2.6478;-3.1424,-.0937,-1.6285;-1.7687,.7224,1.914;-1.6422,-.2208,1.7411;-1.0387,.9733,2.5112;1.2874,2.67,.661;1.0267,2.454,1.5757;.4706,2.608,.1363; Gaussian 16 GINC-CIBELES2-131 LAMSABHI Optimization 9Agua-BF3 CONF30 gas 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:-.7656,-1.6372,-.7754;-.1648,-2.7393,-1.327;-2.1532,-1.5932,-.9242;-.4443,-1.518,.6098;-.2172,-.4133,-1.4922;-.5201,.4805,-1.0965;.7716,-.4462,-1.7056;1.2005,-1.1685,1.5291;2.5199,1.6573,.2607;1.1643,.5867,2.8511;2.3018,-.5166,-1.9776;2.7895,-.026,-1.2782;-1.158,1.7261,-.4668;-1.9697,1.7935,-1.0078;2.6374,-1.4188,-1.9957;-1.469,1.4318,.4347;3.2026,.9405,.1124;4.0675,1.3565,.1825;1.8834,-.6992,2.0339;2.4792,-.2995,1.3763;.6603,1.403,3.1125;.8681,1.5943,4.0319;-3.3583,.8347,-1.8105;-3.8297,.8495,-2.6478;-3.1424,-.0937,-1.6285;-1.7687,.7224,1.914;-1.6422,-.2208,1.7411;-1.0387,.9733,2.5112;1.2874,2.67,.661;1.0267,2.454,1.5757;.4706,2.608,.1363; Optimization 9Agua-BF3 CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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/gas/CONF30/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 9 9 10 10 11 11 12 13 13 14 16 17 17 19 21 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 19 21 12 15 17 14 16 23 26 18 20 20 22 28 30 24 25 27 28 30 31 1.371 1.3963 1.4269 1.5207 1.0233 1.0121 1.5346 1.5558 0.9702 1.001 1.6446 1.6848 0.9944 0.9837 0.9628 1.7431 0.9777 0.998 1.8687 1.6678 0.9623 1.9127 0.9732 0.9618 1.8527 1.8975 0.9609 0.9705 0.9672 0.9759 0.9753 0.9728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 9 9 9 12 12 18 8 8 10 17 10 10 10 22 22 28 14 14 24 16 16 27 9 9 30 21 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 17 17 17 17 17 17 19 19 19 20 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 23 12 18 20 18 20 20 10 20 20 19 22 28 30 28 30 30 24 25 25 27 28 28 30 31 31 29 114.7035 111.0416 107.4113 108.9411 106.4267 108.0101 114.4502 115.1889 113.5202 109.9258 112.8656 107.9296 100.0234 105.119 105.159 145.0008 110.7098 107.0167 96.2232 120.7165 94.4776 124.894 108.7316 106.1423 105.9954 160.7832 107.7575 100.8982 98.2729 123.678 128.4876 92.4468 136.9654 104.1769 106.6985 103.4576 107.3935 105.2013 106.992 117.3047 105.4992 159.0409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 17 19 11 13 21 5 5 17 19 11 13 21 6 7 9 10 12 16 28 6 7 9 10 12 16 28 13 11 29 21 17 26 26 13 11 29 21 17 26 26 8 2 1 3 4 1 2 8 2 1 3 4 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.7044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0959 174.5483 169.2862 166.8064 171.2722 164.645 188.1093 182.1788 173.0542 189.3782 189.1863 173.8288 192.5367 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 7 7 7 7 7 15 15 15 6 6 14 14 12 12 18 18 20 20 8 8 8 20 20 20 6 16 13 13 9 12 18 8 10 10 10 22 22 30 30 10 22 28 14 9 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 13 13 14 14 17 17 17 19 19 21 21 21 21 21 21 21 21 21 23 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 26 26 26 26 29 29 29 29 29 29 21 21 21 21 21 21 14 14 23 23 20 20 20 20 20 26 26 26 26 26 26 30 30 30 24 30 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 20 9 18 20 27 28 27 28 30 31 30 31 30 31 22 28 30 22 28 30 23 23 24 25 19 19 19 17 17 16 27 16 27 16 27 29 29 29 25 21 21 -173.7787 -39.4879 62.9171 -162.7921 -53.9355 80.3553 -97.2575 22.7019 36.4272 156.3866 -87.9653 19.8147 136.1915 -116.0285 -35.1646 -160.8696 61.8917 -155.5728 78.7222 -58.5166 -12.928 96.3571 91.1062 -159.6086 121.6142 5.6215 -101.5377 142.4696 26.5327 -89.4601 136.5149 3.9642 -88.6234 -112.1924 115.257 22.6693 40.9799 -67.8222 -138.156 -3.3401 5.0681 -106.3616 120.8513 85.1723 -30.3428 -90.551 14.7675 148.6185 -106.063 7.4658 112.7843 19.0576 139.6777 -82.3297 134.1063 -37.314 88.3128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00039 0.00041 0.00059 0.00112 0.00169 0.00186 0.00239 0.00283 0.00339 0.00376 0.00406 0.00491 0.00529 0.00637 0.00774 0.00821 0.00903 0.01016 0.01060 0.01151 0.01168 0.01248 0.01299 0.01397 0.01443 0.01515 0.01566 0.01676 0.01688 0.01825 0.01949 0.02021 0.02193 0.02404 0.02512 0.02598 0.02717 0.02797 0.02870 0.03080 0.03245 0.03323 0.03579 0.03702 0.04379 0.04696 0.05180 0.05363 0.05487 0.06147 0.06280 0.06932 0.07028 0.07910 0.09100 0.09716 0.10370 0.10831 0.13812 0.15415 0.17817 0.19164 0.23230 0.26254 0.27401 0.31764 0.36315 0.36749 0.38948 0.39571 0.41428 0.41808 0.42766 0.46364 0.46664 0.48436 0.48787 0.49094 0.50072 0.50178 0.51042 0.51950 0.53754 0.53944 0.54088 0.54451 0.56586 Angle between quadratic step and forces= 76.37 degrees. 1 2 3 0.00102482 0.00000231 0.00000000 0.00000365 0.00000091 0.00000091 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 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 2.59087 2.63865 2.69652 2.87372 1.93384 1.91252 2.90001 2.93997 1.83344 1.89159 3.10783 3.18373 1.87908 1.85899 1.81942 3.29398 1.84765 1.88587 3.53135 3.15172 1.81841 3.61449 1.83914 1.81759 3.50117 3.58576 1.81588 1.83391 1.82770 1.84428 1.84308 1.83830 2.00195 1.93804 1.87468 1.90138 1.85750 1.88513 1.99753 2.01043 1.98130 1.91857 1.96988 1.88373 1.74574 1.83467 1.83537 2.53074 1.93225 1.86779 1.67941 2.10690 1.64894 2.17981 1.89772 1.85253 1.84997 2.80620 1.88072 1.76100 1.71519 2.15859 2.24253 1.61350 2.39050 1.81823 1.86224 1.80568 1.87437 1.83611 1.86736 2.04735 1.84131 2.77579 3.15389 3.12581 3.04644 2.95460 2.91132 2.98926 2.87360 3.28313 3.17962 3.02037 3.30527 3.30192 3.03389 3.36040 -3.03301 -0.68919 1.09811 -2.84126 -0.94135 1.40246 -1.69746 0.39622 0.63578 2.72946 -1.53528 0.34583 2.37699 -2.02508 -0.61374 -2.80770 1.08021 -2.71526 1.37396 -1.02131 -0.22564 1.68175 1.59010 -2.78570 2.12257 0.09811 -1.77217 2.48656 0.46308 -1.56137 2.38263 0.06919 -1.54677 -1.95813 2.01161 0.39565 0.71523 -1.18372 -2.41128 -0.05830 0.08845 -1.85636 2.10925 1.48654 -0.52958 -1.58041 0.25774 2.59388 -1.85115 0.13030 1.96846 0.33262 2.43784 -1.43692 2.34060 -0.65125 1.54135 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00016 -0.00013 -0.00016 -0.00003 0.00005 0.00018 -0.00013 0.00002 0.00010 -0.00108 -0.00061 0.00010 -0.00000 -0.00001 0.00018 -0.00010 0.00003 0.00138 -0.00035 0.00000 0.00126 -0.00003 -0.00001 -0.00055 -0.00033 -0.00003 -0.00000 -0.00002 0.00004 0.00000 -0.00002 -0.00008 0.00001 0.00002 -0.00005 -0.00001 0.00011 0.00010 -0.00022 0.00034 -0.00095 0.00024 -0.00002 0.00023 -0.00021 0.00004 -0.00037 0.00081 -0.00004 -0.00046 -0.00129 0.00145 -0.00015 -0.00003 -0.00000 -0.00046 -0.00051 0.00002 0.00024 -0.00029 0.00009 0.00095 -0.00115 0.00273 -0.00047 0.00002 0.00034 0.00075 0.00000 0.00118 -0.00034 0.00005 0.00003 -0.00028 -0.00019 0.00021 0.00027 0.00053 0.00025 0.00003 0.00016 0.00027 0.00018 -0.00038 0.00003 0.00001 -0.00002 -0.00052 -0.00013 -0.00044 -0.00004 -0.00044 -0.00004 0.00024 -0.00037 0.00039 -0.00021 -0.00033 -0.00028 -0.00035 -0.00030 0.00093 0.00139 0.00101 0.00111 0.00156 0.00118 -0.00038 -0.00000 -0.00014 0.00024 -0.00110 -0.00189 -0.00227 -0.00306 -0.00260 -0.00338 0.00091 0.00074 0.00190 0.00077 0.00061 0.00177 -0.00126 -0.00113 -0.00129 0.00179 0.00998 0.00901 0.00949 -0.00966 -0.00941 0.00048 0.00106 0.00022 0.00079 0.00005 0.00062 -0.00363 -0.00329 -0.00368 0.00303 0.00417 0.00445 0.00003 0.00016 -0.00013 -0.00016 -0.00003 0.00005 0.00018 -0.00013 0.00002 0.00010 -0.00108 -0.00061 0.00010 -0.00000 -0.00001 0.00018 -0.00010 0.00003 0.00138 -0.00035 0.00000 0.00126 -0.00003 -0.00001 -0.00055 -0.00033 -0.00003 -0.00000 -0.00002 0.00004 0.00000 -0.00002 -0.00008 0.00001 0.00002 -0.00005 -0.00001 0.00011 0.00010 -0.00022 0.00034 -0.00095 0.00024 -0.00002 0.00023 -0.00021 0.00004 -0.00037 0.00081 -0.00003 -0.00046 -0.00129 0.00146 -0.00015 -0.00003 -0.00000 -0.00047 -0.00052 0.00002 0.00024 -0.00029 0.00009 0.00095 -0.00115 0.00272 -0.00047 0.00001 0.00034 0.00075 0.00000 0.00118 -0.00034 0.00005 0.00003 -0.00028 -0.00019 0.00020 0.00027 0.00053 0.00025 0.00003 0.00016 0.00027 0.00018 -0.00038 0.00003 0.00001 -0.00002 -0.00052 -0.00013 -0.00044 -0.00004 -0.00044 -0.00004 0.00024 -0.00037 0.00039 -0.00021 -0.00033 -0.00028 -0.00035 -0.00030 0.00093 0.00139 0.00101 0.00111 0.00156 0.00118 -0.00038 -0.00000 -0.00014 0.00024 -0.00110 -0.00189 -0.00227 -0.00306 -0.00260 -0.00339 0.00091 0.00074 0.00190 0.00077 0.00061 0.00177 -0.00126 -0.00113 -0.00129 0.00179 0.00998 0.00901 0.00949 -0.00966 -0.00941 0.00048 0.00106 0.00022 0.00079 0.00005 0.00062 -0.00363 -0.00329 -0.00368 0.00304 0.00417 0.00445 2.59090 2.63881 2.69639 2.87356 1.93382 1.91256 2.90019 2.93984 1.83346 1.89169 3.10675 3.18311 1.87918 1.85898 1.81941 3.29415 1.84754 1.88590 3.53273 3.15136 1.81842 3.61575 1.83910 1.81757 3.50062 3.58544 1.81586 1.83391 1.82768 1.84431 1.84308 1.83828 2.00188 1.93805 1.87471 1.90133 1.85749 1.88524 1.99763 2.01021 1.98164 1.91762 1.97011 1.88371 1.74596 1.83446 1.83541 2.53037 1.93306 1.86776 1.67895 2.10561 1.65040 2.17966 1.89769 1.85253 1.84950 2.80568 1.88074 1.76125 1.71489 2.15867 2.24348 1.61235 2.39322 1.81776 1.86225 1.80602 1.87512 1.83611 1.86854 2.04701 1.84136 2.77582 3.15360 3.12562 3.04665 2.95487 2.91185 2.98951 2.87363 3.28329 3.17989 3.02055 3.30489 3.30195 3.03390 3.36038 -3.03353 -0.68932 1.09767 -2.84130 -0.94179 1.40243 -1.69723 0.39586 0.63617 2.72925 -1.53562 0.34555 2.37664 -2.02537 -0.61280 -2.80631 1.08122 -2.71415 1.37552 -1.02013 -0.22602 1.68175 1.58996 -2.78546 2.12147 0.09622 -1.77444 2.48351 0.46049 -1.56476 2.38354 0.06993 -1.54487 -1.95735 2.01222 0.39742 0.71397 -1.18485 -2.41257 -0.05651 0.09844 -1.84735 2.11874 1.47687 -0.53899 -1.57993 0.25880 2.59410 -1.85036 0.13035 1.96908 0.32898 2.43454 -1.44060 2.34363 -0.64709 1.54580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.004096 0.001025 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.693387e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1095.6516854099 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) -0.0343761065 0.000000 1.371028 0.000000 1.396314 2.330137 0.000000 1.426937 2.306668 2.297679 0.000000 1.520705 2.332381 2.337342 2.385482 0.000000 2.155925 3.247467 2.645195 2.628939 1.023346 0.000000 2.155656 2.505687 3.237436 2.826390 1.012059 1.702389 0.000000 3.065201 3.533878 4.176871 1.916361 3.421736 3.545876 3.341999 0.000000 4.766723 5.390560 5.814475 4.357860 3.853819 3.531095 3.368630 3.366712 0.000000 4.671277 5.503107 5.478151 3.469909 4.666109 4.293228 4.688749 2.197625 3.113522 0.000000 3.479911 3.383421 4.702761 3.903627 2.567365 3.119842 1.555768 3.732876 3.127827 5.082016 0.000000 3.935402 4.011477 5.197329 4.030868 3.039089 3.353082 2.105069 3.422090 2.296610 4.479653 0.983733 0.000000 3.400144 4.654642 3.495333 3.491808 2.552217 1.534618 3.158610 4.233757 3.749841 4.207090 4.391175 4.394486 0.000000 3.643340 4.889350 3.392751 3.988707 2.859419 1.957887 3.608032 5.025844 4.667341 5.115538 4.952044 5.102365 0.977733 0.000000 3.621765 3.169082 4.912108 4.036751 3.068077 3.792843 2.124020 3.814632 3.816769 5.448236 0.962797 1.574121 5.160750 5.702681 0.000000 3.373080 4.711883 3.386055 3.127615 2.946922 2.037122 3.623203 3.883951 3.999018 3.672472 4.881963 4.815979 0.997957 1.569136 5.558312 0.000000 4.814464 5.191495 6.014917 4.426218 4.012803 3.941033 3.337345 3.234681 1.000984 3.432254 2.702313 1.743098 4.468567 5.360537 3.213994 4.708387 0.000000 5.765231 6.079918 6.972993 5.366672 4.929006 4.842436 4.204439 4.050712 1.578508 4.017794 3.360324 2.382826 5.278683 6.168907 3.806788 5.542707 0.962264 0.000000 3.973451 4.433043 5.083621 2.848884 4.114282 4.119177 3.909463 0.970216 3.017059 1.684755 4.037348 3.499124 4.624449 5.505567 4.162203 4.282124 2.849766 3.524765 0.000000 4.116765 4.500103 5.331556 3.258682 3.938539 3.964753 3.526466 1.553557 2.252887 2.165460 3.365609 2.686522 4.553000 5.464201 3.556476 4.412725 1.912705 2.586537 0.973229 0.000000 5.137232 6.127624 5.760873 4.001955 5.027154 4.467659 5.161970 3.067835 3.414027 0.994368 5.682259 5.084637 4.027633 4.903620 6.161599 3.421263 3.959550 4.494036 2.660584 3.036667 0.000000 6.018379 6.968758 6.622018 4.808234 5.976968 5.428470 6.090296 3.742629 4.117554 1.580272 6.528759 5.874831 4.935685 5.787142 6.967123 4.292827 4.608661 5.011045 3.206673 3.637843 0.961825 0.000000 3.728876 4.817252 2.851812 4.459286 3.394979 2.948034 4.325273 5.995722 6.286526 6.499686 5.821594 6.230617 2.727895 1.868710 6.407938 2.994521 6.837767 7.706316 6.678896 6.746818 6.380285 7.250775 0.000000 4.367923 5.296744 3.427576 5.261012 3.997578 3.673721 4.872228 6.842608 7.030625 7.432772 6.317514 6.815945 3.558495 2.653400 6.884361 3.926021 7.555188 8.404379 7.546884 7.570755 7.324386 8.200131 0.960923 0.000000 2.959634 3.994478 1.929495 3.783954 2.945779 2.736617 3.930574 5.475918 6.220662 6.251103 5.471723 5.942637 2.932361 2.306988 5.941110 3.063336 6.660278 7.573963 6.247982 6.377575 6.259133 7.139535 0.970461 1.549539 0.000000 3.715752 5.005963 3.683110 2.911101 3.911489 3.268179 4.573901 3.541157 4.690401 3.082018 5.766162 5.614955 2.654933 3.118425 6.267749 1.667818 5.292225 6.120596 3.920826 4.402073 2.792747 3.492621 4.051154 5.007371 3.886155 0.000000 3.017885 4.235439 3.041188 2.097087 3.538722 3.131015 4.213957 3.003989 4.800198 3.124097 5.428754 5.366022 2.983233 3.423622 5.806406 2.113730 5.241512 6.125153 3.569864 4.138252 3.133427 3.852705 4.083348 5.019299 3.690672 0.967175 0.000000 4.206031 5.410936 4.430677 3.189852 4.315663 3.677955 4.803486 3.250500 4.265698 2.262309 5.790294 5.478411 3.073971 3.731282 6.288716 2.169618 4.872784 5.625201 3.400511 3.909421 1.852741 2.516762 4.906844 5.866838 4.764519 0.975949 1.543669 0.000000 4.982956 5.943133 5.703148 4.532181 4.050565 3.339168 3.946821 3.936344 1.644593 3.025162 4.259719 3.644868 2.853651 3.763234 5.059517 3.030193 2.638196 3.111763 3.686639 3.278695 2.829875 3.563118 5.573148 6.359848 5.701150 3.834479 4.255085 3.422384 0.000000 5.047484 6.067481 5.721952 4.344315 4.379552 3.664392 4.386639 3.626895 2.143228 2.265451 4.803691 4.171586 3.078081 4.011063 5.508841 2.928307 3.027611 3.520223 3.299435 3.119466 1.897504 2.607157 5.772068 6.632987 5.842800 3.305620 3.782112 2.708015 0.975316 0.000000 4.514547 5.580152 5.065527 4.252665 3.500524 2.651002 3.579280 4.090741 2.262466 3.454940 4.193412 3.783662 1.947857 2.815586 5.045356 2.287898 3.200775 3.808664 4.066212 3.745073 3.216420 4.044880 4.647129 5.416335 4.844347 3.424968 3.878314 3.254258 0.972784 1.550684 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:-1.6224,.9094,-.7624;-1.8553,2.2167,-1.1037;-2.7478,.0843,-.8104;-.5972,.3421,-1.5768;-1.1395,.8946,.6795;-.8369,-.0234,1.0155;-.5078,1.6447,.9299;1.2772,.708,-1.7356;2.6385,.5122,1.3374;2.5886,-1.018,-1.3737;.4936,2.7876,1.2636;1.4166,2.4523,1.2053;-.5389,-1.4782,1.4024;-1.4232,-1.7563,1.7132;.4136,3.5405,.669;-.4047,-1.9556,.5363;2.8223,1.4402,1.0103;3.6725,1.7042,1.3754;2.2384,.6064,-1.6515;2.4902,1.0779,-.8382;2.6378,-1.9492,-1.0285;3.3548,-2.3953,-1.4889;-3.2606,-1.6601,1.3867;-4.061,-1.5431,1.9054;-3.3354,-1.0681,.6213;-.1054,-2.4728,-1.0208;-.4425,-1.7492,-1.567;.8618,-2.4624,-1.1509;2.275,-1.0639,1.6348;2.483,-1.5625,.8228;1.3484,-1.2771,1.8405; 0.5360338 0.3934913 0.3309009 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= 1.51D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99322851444 -1012.99322851 1 1.009871411609e+03 -4.592920375584e+03 1.474438426158e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.15% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.46D+01 1.03D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.57D+00 1.69D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.82D-02 1.67D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.69D-04 1.06D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.63D-07 3.35D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.11D-10 1.02D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.50D-13 3.24D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.03D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.39D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.871 1.168 95.872 -1.113 0.438 85.103 112.521 0.225 112.432 -1.274 -0.933 104.103 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10134.900S Fri Sep 30 00:32:02 2022 -24.65913 -24.65391 -24.64523 -19.17883 -19.16134 -19.16074 -19.15298 -19.14533 -19.14250 -19.13873 -19.13825 -19.13306 -6.87525 -1.21157 -1.16908 -1.16660 -1.08083 -1.05665 -1.04885 -1.04205 -1.03856 -1.02977 -1.02584 -1.02208 -1.01487 -0.60896 -0.60011 -0.58210 -0.57331 -0.57049 -0.56460 -0.55761 -0.55450 -0.54679 -0.54511 -0.53182 -0.51377 -0.50436 -0.46573 -0.45891 -0.44159 -0.43567 -0.43150 -0.42423 -0.41760 -0.41209 -0.40478 -0.40445 -0.39856 -0.39139 -0.38357 -0.37857 -0.37550 -0.36090 -0.35598 -0.35070 -0.35045 -0.33854 -0.33464 -0.33417 -0.32912 -0.02196 0.00417 0.00866 0.02365 0.03829 0.04819 0.05817 0.07033 0.07956 0.09018 0.09545 0.09935 0.10575 0.11177 0.12136 0.13288 0.13483 0.13579 0.14203 0.15140 0.15575 0.16237 0.16924 0.17517 0.17924 0.18286 0.18529 0.18822 0.19858 0.20507 0.20806 0.20943 0.21892 0.22090 0.22408 0.22863 0.23461 0.23820 0.24151 0.24556 0.25132 0.25236 0.25988 0.26395 0.27097 0.27558 0.28283 0.28829 0.29066 0.29811 0.29915 0.30370 0.30709 0.32026 0.33005 0.33574 0.34030 0.34788 0.35633 0.36029 0.37447 0.38180 0.39164 0.39852 0.41328 0.42492 0.43528 0.44378 0.45572 0.46995 0.47978 0.49381 0.50180 0.50576 0.51804 0.52868 0.53296 0.53974 0.54739 0.55179 0.56108 0.56853 0.57669 0.57813 0.59595 0.60270 0.60765 0.61706 0.63237 0.63585 0.65806 0.67302 0.68384 0.71091 0.71325 0.77362 0.91845 0.91950 0.93570 0.95002 0.95210 0.96022 0.96600 0.97383 0.98053 0.99650 1.00157 1.01252 1.01998 1.02547 1.02674 1.03606 1.04347 1.04598 1.05909 1.06202 1.07082 1.08003 1.08904 1.10007 1.10257 1.11491 1.13821 1.16085 1.18015 1.21544 1.23737 1.24462 1.25959 1.27202 1.28484 1.29335 1.30095 1.30455 1.31737 1.32402 1.33437 1.34784 1.36303 1.36942 1.37739 1.38949 1.39223 1.39830 1.40517 1.41303 1.42369 1.42932 1.44139 1.44584 1.46164 1.47590 1.47865 1.48879 1.49024 1.50331 1.50799 1.52807 1.52995 1.53999 1.54936 1.56424 1.58869 1.59736 1.61463 1.62239 1.64313 1.65022 1.67434 1.68902 1.70751 1.71481 1.72932 1.73828 1.75400 1.78272 1.78533 1.80614 1.81681 1.83912 1.90420 1.95761 1.99774 2.00136 2.01150 2.02096 2.04179 2.07282 2.08849 2.13873 2.16913 2.17409 2.18869 2.21388 2.23683 2.24939 2.27118 2.29810 2.30492 2.32421 2.34611 2.36638 2.37837 2.39304 2.40931 2.45307 2.48612 2.49689 2.50242 2.55287 2.61737 2.63679 2.65892 2.66320 2.69304 2.70104 2.72280 2.74822 2.78523 2.79366 2.82786 2.84341 2.87346 2.92972 3.04892 3.06265 3.08530 3.08977 3.10223 3.10457 3.11179 3.12093 3.13246 3.13666 3.15103 3.16181 3.17506 3.18228 3.18559 3.21498 3.22523 3.24363 3.26899 3.27876 3.29884 3.30548 3.31865 3.32152 3.33919 3.35035 3.44385 3.61633 3.65791 3.66968 3.68802 3.69515 3.72541 3.73588 3.74363 3.77489 3.79995 3.80382 3.80920 3.82341 3.83348 3.83657 3.86579 3.87765 3.88717 3.89188 3.89928 3.90327 3.91818 3.92189 3.92826 3.95805 3.97396 3.99420 4.07749 4.24386 4.26618 4.39125 4.63787 4.65795 4.95683 4.96773 4.98917 4.99543 5.00599 5.00768 5.04570 5.05974 5.10525 5.33485 5.35520 5.37128 5.39310 5.41027 5.42872 5.44671 5.47522 5.50904 5.63258 5.63637 5.63793 5.63993 5.65324 5.65968 5.67504 5.69356 5.78210 6.33032 6.33683 6.36895 6.40229 6.43803 6.45094 6.48509 6.63259 6.66704 14.55102 49.85850 49.86434 49.89360 49.89940 49.92199 49.92460 49.93080 49.94192 49.96955 66.83562 66.84243 66.85211 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 0.918591 -0.314555 -0.356097 -0.431200 -0.938423 0.530225 0.588098 0.285644 0.418155 0.397129 -0.675469 0.396968 -0.846116 0.401502 0.281606 0.410220 -0.760095 0.312889 -0.595678 0.334266 -0.764543 0.321201 -0.602325 0.292793 0.298451 -0.584445 0.272559 0.353825 -0.631187 0.334734 0.351278 -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 0.918591 -0.314555 -0.356097 -0.431200 0.179900 0.003105 -0.034394 -0.029051 0.024232 -0.046213 -0.011081 0.041939 0.054825 0.00000 1.44333102e+00 2.66365870e-01 8.09016364e-01 9.78714802e+01 1.16793556e+00 9.58718419e+01 -1.11307312e+00 4.38018334e-01 8.51032678e+01 -5.5768 -3.9674 0.0004 0.0008 0.0009 4.4484 32.2641 44.9100 48.7462 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 32.2518 44.9084 48.7459 60.0546 63.9092 70.8585 72.7735 92.0341 92.8527 101.8498 113.0274 117.1911 136.1282 145.7161 149.7476 187.4761 190.4055 222.4663 225.6272 243.7979 259.1227 277.7233 287.1180 300.7645 318.2323 328.7252 339.4190 343.8559 349.6636 358.4953 403.0488 405.7706 478.2224 484.5586 489.3910 499.6597 506.3618 516.9476 536.8460 542.5993 555.3222 573.4544 595.4825 630.2192 672.6317 717.1235 725.4848 739.7732 742.2290 807.9233 832.6249 908.4858 998.3291 1010.8883 1037.7387 1053.7802 1108.7180 1114.7952 1195.5219 1360.1904 1632.5197 1634.8591 1643.5634 1664.1581 1673.1758 1687.8489 1693.7071 1719.6062 1745.1103 2695.9081 2927.0020 3117.7479 3196.5411 3246.3011 3454.7046 3591.4357 3596.7485 3625.7810 3650.9421 3693.8944 3718.2393 3746.1564 3800.1479 3868.8171 3874.2878 3880.2599 3902.0040 9.1322 5.1441 7.4091 5.7239 4.5398 7.2632 6.2024 7.2289 5.8331 7.6963 5.4873 1.4695 6.3026 6.6378 4.0885 4.7644 5.0439 5.4429 5.9892 5.9301 6.4530 6.1583 5.2374 4.5991 2.8453 1.3302 1.2211 3.2505 1.3206 1.3227 5.1058 1.0895 1.4287 1.5579 2.7415 1.5045 2.0665 1.1918 1.5561 1.3065 1.1959 1.0886 1.0512 1.0725 1.0711 1.0703 1.2546 3.6140 1.1470 1.0625 1.0807 6.8789 1.2040 1.5530 1.3988 1.2419 2.3550 1.0887 1.3670 1.3092 1.0803 1.0749 1.0741 1.0725 1.0744 1.0670 1.0717 1.0697 1.0591 1.1025 1.0642 1.0689 1.0697 1.0667 1.0631 1.0584 1.0657 1.0513 1.0518 1.0773 1.0549 1.0768 1.0698 1.0678 1.0661 1.0666 1.0738 0.0056 0.0061 0.0104 0.0122 0.0109 0.0215 0.0194 0.0361 0.0296 0.0470 0.0413 0.0119 0.0688 0.0830 0.0540 0.0987 0.1077 0.1587 0.1796 0.2077 0.2553 0.2799 0.2544 0.2451 0.1698 0.0847 0.0829 0.2264 0.0951 0.1002 0.4887 0.1057 0.1925 0.2155 0.3869 0.2213 0.3122 0.1876 0.2642 0.2266 0.2173 0.2109 0.2196 0.2510 0.2855 0.3243 0.3890 1.1653 0.3723 0.4086 0.4414 3.3451 0.7070 0.9350 0.8875 0.8125 1.7056 0.7971 1.1512 1.4271 1.6964 1.6927 1.7096 1.7500 1.7722 1.7909 1.8113 1.8637 1.9003 4.7213 5.3718 6.1214 6.4398 6.6235 7.4754 8.0436 8.1227 8.1431 8.2603 8.6606 8.5928 8.9032 9.1023 9.4171 9.4281 9.4616 9.6332 1.4185 5.6302 1.7651 1.1156 2.4879 1.1682 4.4866 0.8377 14.5613 1.8287 3.5225 93.4528 6.6860 17.3446 9.7174 0.8684 1.1242 16.8100 18.9292 10.5259 25.9043 21.8680 30.4954 19.1071 75.9264 60.6215 81.3444 21.1288 66.7508 83.5808 64.6157 26.3382 48.5468 34.1916 15.6787 41.2791 26.0671 26.2669 218.8029 10.8690 39.0732 81.6038 28.6228 73.0329 88.8248 112.7518 434.6489 78.3309 152.9926 167.6286 152.7024 206.1545 345.1491 41.9376 374.8246 84.2150 233.5370 121.8501 332.9677 106.0217 102.0565 93.5056 28.6094 131.1718 48.3997 24.1735 66.3860 25.3056 36.1025 1895.4371 1229.8444 1135.0939 936.5139 1438.7336 614.8335 853.1866 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 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3.644868 2.853651 3.763234 5.059517 3.030193 2.638196 3.111763 3.686639 3.278695 2.829875 3.563118 5.573148 6.359848 5.701150 3.834479 4.255085 3.422384 0.000000 5.047484 6.067481 5.721952 4.344315 4.379552 3.664392 4.386639 3.626895 2.143228 2.265451 4.803691 4.171586 3.078081 4.011063 5.508841 2.928307 3.027611 3.520223 3.299435 3.119466 1.897504 2.607157 5.772068 6.632987 5.842800 3.305620 3.782112 2.708015 0.975316 0.000000 4.514547 5.580152 5.065527 4.252665 3.500524 2.651002 3.579280 4.090741 2.262466 3.454940 4.193412 3.783662 1.947857 2.815586 5.045356 2.287898 3.200775 3.808664 4.066212 3.745073 3.216420 4.044880 4.647129 5.416335 4.844347 3.424968 3.878314 3.254258 0.972784 1.550684 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:-1.6224,.9094,-.7624;-1.8553,2.2167,-1.1037;-2.7478,.0843,-.8104;-.5972,.3421,-1.5768;-1.1395,.8946,.6795;-.8369,-.0234,1.0155;-.5078,1.6447,.9299;1.2772,.708,-1.7356;2.6385,.5122,1.3374;2.5886,-1.018,-1.3737;.4936,2.7876,1.2636;1.4166,2.4523,1.2053;-.5389,-1.4782,1.4024;-1.4232,-1.7563,1.7132;.4136,3.5405,.669;-.4047,-1.9556,.5363;2.8223,1.4402,1.0103;3.6725,1.7042,1.3754;2.2384,.6064,-1.6515;2.4902,1.0779,-.8382;2.6378,-1.9492,-1.0285;3.3548,-2.3953,-1.4889;-3.2606,-1.6601,1.3867;-4.061,-1.5431,1.9054;-3.3354,-1.0681,.6213;-.1054,-2.4728,-1.0208;-.4425,-1.7492,-1.567;.8618,-2.4624,-1.1509;2.275,-1.0639,1.6348;2.483,-1.5625,.8228;1.3484,-1.2771,1.8405; 0.5360338 0.3934913 0.3309009 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= 1.51D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99322851445 -1012.99322851 1 1.009871418342e+03 -4.592920380052e+03 1.474438423892e+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. PT94.100S Fri Sep 30 00:32:14 2022 -24.65913 -24.65391 -24.64523 -19.17883 -19.16134 -19.16074 -19.15298 -19.14533 -19.14250 -19.13872 -19.13825 -19.13306 -6.87525 -1.21157 -1.16908 -1.16660 -1.08083 -1.05665 -1.04885 -1.04205 -1.03856 -1.02977 -1.02584 -1.02208 -1.01487 -0.60896 -0.60011 -0.58210 -0.57331 -0.57049 -0.56460 -0.55761 -0.55450 -0.54679 -0.54511 -0.53182 -0.51377 -0.50436 -0.46573 -0.45891 -0.44159 -0.43567 -0.43150 -0.42423 -0.41760 -0.41209 -0.40478 -0.40445 -0.39856 -0.39139 -0.38357 -0.37857 -0.37550 -0.36090 -0.35598 -0.35070 -0.35045 -0.33854 -0.33464 -0.33417 -0.32912 -0.02196 0.00417 0.00866 0.02365 0.03829 0.04819 0.05817 0.07033 0.07956 0.09018 0.09545 0.09935 0.10575 0.11177 0.12136 0.13288 0.13483 0.13579 0.14203 0.15140 0.15575 0.16237 0.16924 0.17517 0.17924 0.18286 0.18529 0.18822 0.19858 0.20507 0.20806 0.20943 0.21892 0.22090 0.22408 0.22863 0.23461 0.23820 0.24151 0.24556 0.25132 0.25236 0.25988 0.26395 0.27097 0.27558 0.28283 0.28829 0.29066 0.29811 0.29915 0.30370 0.30709 0.32026 0.33005 0.33574 0.34030 0.34788 0.35633 0.36029 0.37447 0.38180 0.39164 0.39852 0.41328 0.42492 0.43528 0.44378 0.45572 0.46995 0.47978 0.49381 0.50180 0.50576 0.51804 0.52868 0.53296 0.53974 0.54739 0.55179 0.56108 0.56853 0.57669 0.57813 0.59595 0.60270 0.60765 0.61706 0.63237 0.63585 0.65806 0.67302 0.68384 0.71091 0.71325 0.77362 0.91845 0.91950 0.93570 0.95002 0.95210 0.96022 0.96600 0.97383 0.98053 0.99650 1.00157 1.01252 1.01998 1.02547 1.02674 1.03606 1.04347 1.04598 1.05909 1.06202 1.07082 1.08003 1.08904 1.10007 1.10257 1.11491 1.13821 1.16085 1.18015 1.21544 1.23737 1.24462 1.25959 1.27202 1.28484 1.29335 1.30095 1.30455 1.31737 1.32402 1.33437 1.34784 1.36303 1.36942 1.37739 1.38949 1.39223 1.39830 1.40517 1.41303 1.42369 1.42932 1.44139 1.44584 1.46164 1.47590 1.47865 1.48879 1.49024 1.50331 1.50799 1.52807 1.52995 1.53999 1.54936 1.56424 1.58869 1.59736 1.61463 1.62239 1.64313 1.65022 1.67434 1.68902 1.70751 1.71481 1.72932 1.73828 1.75400 1.78272 1.78533 1.80614 1.81681 1.83912 1.90420 1.95761 1.99774 2.00136 2.01150 2.02096 2.04179 2.07282 2.08849 2.13873 2.16913 2.17409 2.18869 2.21388 2.23683 2.24939 2.27118 2.29810 2.30492 2.32421 2.34611 2.36638 2.37837 2.39304 2.40931 2.45307 2.48612 2.49689 2.50242 2.55287 2.61737 2.63679 2.65892 2.66320 2.69304 2.70104 2.72280 2.74822 2.78523 2.79366 2.82786 2.84341 2.87346 2.92972 3.04892 3.06265 3.08530 3.08977 3.10223 3.10457 3.11179 3.12093 3.13246 3.13666 3.15103 3.16181 3.17506 3.18228 3.18559 3.21498 3.22523 3.24363 3.26899 3.27876 3.29884 3.30548 3.31865 3.32152 3.33919 3.35035 3.44385 3.61633 3.65791 3.66968 3.68802 3.69515 3.72541 3.73588 3.74363 3.77489 3.79995 3.80382 3.80920 3.82341 3.83348 3.83657 3.86579 3.87765 3.88717 3.89188 3.89928 3.90327 3.91818 3.92189 3.92826 3.95805 3.97396 3.99420 4.07749 4.24386 4.26618 4.39125 4.63787 4.65795 4.95683 4.96773 4.98917 4.99543 5.00599 5.00768 5.04570 5.05974 5.10525 5.33485 5.35520 5.37128 5.39310 5.41027 5.42872 5.44671 5.47522 5.50904 5.63257 5.63637 5.63793 5.63993 5.65324 5.65968 5.67504 5.69356 5.78210 6.33032 6.33683 6.36895 6.40229 6.43803 6.45094 6.48509 6.63259 6.66704 14.55102 49.85850 49.86434 49.89360 49.89940 49.92199 49.92460 49.93080 49.94192 49.96955 66.83562 66.84243 66.85211 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 0.918591 -0.314556 -0.356097 -0.431200 -0.938423 0.530225 0.588098 0.285644 0.418156 0.397129 -0.675469 0.396968 -0.846116 0.401502 0.281606 0.410220 -0.760095 0.312889 -0.595678 0.334266 -0.764543 0.321201 -0.602325 0.292792 0.298451 -0.584444 0.272559 0.353825 -0.631187 0.334733 0.351278 -0.00000 3.6686 0.6770 2.0563 4.2597 -65.4811 -81.0618 -85.7834 4.7199 -9.0222 5.4177 11.9610 -3.6197 -8.3413 4.7199 -9.0222 5.4177 16.0455 45.0419 -4.0375 43.1245 -15.8993 33.7623 -12.9655 -15.7867 -1.6890 29.1951 -1562.7563 -1293.5147 -834.4446 72.6842 -127.3918 -21.9040 0.4379 -30.9236 5.5075 -505.1945 -423.5069 -387.3346 81.8006 -37.9337 15.0698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-131 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9932285 RMSD=3.161e-09 Dipole=1.3782503,0.9499232,0.0820637 Quadrupole=6.745971,-11.4339469,4.6879759,-0.3969849,5.8789431,1.4469876 PG=C01 [X(B1F3H18O9)] 0 -0.7655527661 -1.6372164335 -0.7753651615 0 -0.1647698937 -2.7392591511 -1.3269810601 0 -2.153216514 -1.5932338878 -0.9241844831 0 -0.4442607016 -1.5180126483 0.6098099924 0 -0.2171627288 -0.4133302361 -1.4922427868 0 -0.5200944653 0.480473952 -1.0965374894 0 0.7715986471 -0.4461612505 -1.7056378076 0 1.2005021276 -1.168474871 1.5290583534 0 2.5199034165 1.6573285091 0.2606864962 0 1.1642667036 0.5866832606 2.8510508109 0 2.3017944263 -0.516578413 -1.9775852627 0 2.7895332209 -0.0260209769 -1.2781608445 0 -1.1580474191 1.726074794 -0.466817884 0 -1.9696989473 1.7935191994 -1.0077744717 0 2.6374198891 -1.4188005833 -1.9957142232 0 -1.4689571857 1.431782546 0.4346509647 0 3.2026244221 0.9404826688 0.1123850127 0 4.0674970424 1.3564586885 0.1824617535 0 1.8833502603 -0.6992116886 2.033864644 0 2.4792121186 -0.2995031431 1.3763270912 0 0.660255178 1.4030190296 3.1124606318 0 0.868118769 1.5942572209 4.0318776692 0 -3.3583365998 0.8347050476 -1.8105436816 0 -3.829742738 0.8494748247 -2.6477594159 0 -3.1423837968 -0.09373881 -1.6284670899 0 -1.7687149746 0.7223842494 1.9140142998 0 -1.6421757657 -0.2207660854 1.7411468533 0 -1.0386960931 0.9733017802 2.5111660397 0 1.2874368181 2.6699787069 0.6610016604 0 1.0266922395 2.4539538075 1.5756523355 0 0.4706303314 2.6079949038 0.1363168966 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 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:-.7656,-1.6372,-.7754;-.1648,-2.7393,-1.327;-2.1532,-1.5932,-.9242;-.4443,-1.518,.6098;-.2172,-.4133,-1.4922;-.5201,.4805,-1.0965;.7716,-.4462,-1.7056;1.2005,-1.1685,1.5291;2.5199,1.6573,.2607;1.1643,.5867,2.8511;2.3018,-.5166,-1.9776;2.7895,-.026,-1.2782;-1.158,1.7261,-.4668;-1.9697,1.7935,-1.0078;2.6374,-1.4188,-1.9957;-1.469,1.4318,.4347;3.2026,.9405,.1124;4.0675,1.3565,.1825;1.8834,-.6992,2.0339;2.4792,-.2995,1.3763;.6603,1.403,3.1125;.8681,1.5943,4.0319;-3.3583,.8347,-1.8105;-3.8297,.8495,-2.6478;-3.1424,-.0937,-1.6285;-1.7687,.7224,1.914;-1.6422,-.2208,1.7411;-1.0387,.9733,2.5112;1.2874,2.67,.661;1.0267,2.454,1.5757;.4706,2.608,.1363; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1095.6516854099 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) -0.0343761065 0.000000 1.371028 0.000000 1.396314 2.330137 0.000000 1.426937 2.306668 2.297679 0.000000 1.520705 2.332381 2.337342 2.385482 0.000000 2.155925 3.247467 2.645195 2.628939 1.023346 0.000000 2.155656 2.505687 3.237436 2.826390 1.012059 1.702389 0.000000 3.065201 3.533878 4.176871 1.916361 3.421736 3.545876 3.341999 0.000000 4.766723 5.390560 5.814475 4.357860 3.853819 3.531095 3.368630 3.366712 0.000000 4.671277 5.503107 5.478151 3.469909 4.666109 4.293228 4.688749 2.197625 3.113522 0.000000 3.479911 3.383421 4.702761 3.903627 2.567365 3.119842 1.555768 3.732876 3.127827 5.082016 0.000000 3.935402 4.011477 5.197329 4.030868 3.039089 3.353082 2.105069 3.422090 2.296610 4.479653 0.983733 0.000000 3.400144 4.654642 3.495333 3.491808 2.552217 1.534618 3.158610 4.233757 3.749841 4.207090 4.391175 4.394486 0.000000 3.643340 4.889350 3.392751 3.988707 2.859419 1.957887 3.608032 5.025844 4.667341 5.115538 4.952044 5.102365 0.977733 0.000000 3.621765 3.169082 4.912108 4.036751 3.068077 3.792843 2.124020 3.814632 3.816769 5.448236 0.962797 1.574121 5.160750 5.702681 0.000000 3.373080 4.711883 3.386055 3.127615 2.946922 2.037122 3.623203 3.883951 3.999018 3.672472 4.881963 4.815979 0.997957 1.569136 5.558312 0.000000 4.814464 5.191495 6.014917 4.426218 4.012803 3.941033 3.337345 3.234681 1.000984 3.432254 2.702313 1.743098 4.468567 5.360537 3.213994 4.708387 0.000000 5.765231 6.079918 6.972993 5.366672 4.929006 4.842436 4.204439 4.050712 1.578508 4.017794 3.360324 2.382826 5.278683 6.168907 3.806788 5.542707 0.962264 0.000000 3.973451 4.433043 5.083621 2.848884 4.114282 4.119177 3.909463 0.970216 3.017059 1.684755 4.037348 3.499124 4.624449 5.505567 4.162203 4.282124 2.849766 3.524765 0.000000 4.116765 4.500103 5.331556 3.258682 3.938539 3.964753 3.526466 1.553557 2.252887 2.165460 3.365609 2.686522 4.553000 5.464201 3.556476 4.412725 1.912705 2.586537 0.973229 0.000000 5.137232 6.127624 5.760873 4.001955 5.027154 4.467659 5.161970 3.067835 3.414027 0.994368 5.682259 5.084637 4.027633 4.903620 6.161599 3.421263 3.959550 4.494036 2.660584 3.036667 0.000000 6.018379 6.968758 6.622018 4.808234 5.976968 5.428470 6.090296 3.742629 4.117554 1.580272 6.528759 5.874831 4.935685 5.787142 6.967123 4.292827 4.608661 5.011045 3.206673 3.637843 0.961825 0.000000 3.728876 4.817252 2.851812 4.459286 3.394979 2.948034 4.325273 5.995722 6.286526 6.499686 5.821594 6.230617 2.727895 1.868710 6.407938 2.994521 6.837767 7.706316 6.678896 6.746818 6.380285 7.250775 0.000000 4.367923 5.296744 3.427576 5.261012 3.997578 3.673721 4.872228 6.842608 7.030625 7.432772 6.317514 6.815945 3.558495 2.653400 6.884361 3.926021 7.555188 8.404379 7.546884 7.570755 7.324386 8.200131 0.960923 0.000000 2.959634 3.994478 1.929495 3.783954 2.945779 2.736617 3.930574 5.475918 6.220662 6.251103 5.471723 5.942637 2.932361 2.306988 5.941110 3.063336 6.660278 7.573963 6.247982 6.377575 6.259133 7.139535 0.970461 1.549539 0.000000 3.715752 5.005963 3.683110 2.911101 3.911489 3.268179 4.573901 3.541157 4.690401 3.082018 5.766162 5.614955 2.654933 3.118425 6.267749 1.667818 5.292225 6.120596 3.920826 4.402073 2.792747 3.492621 4.051154 5.007371 3.886155 0.000000 3.017885 4.235439 3.041188 2.097087 3.538722 3.131015 4.213957 3.003989 4.800198 3.124097 5.428754 5.366022 2.983233 3.423622 5.806406 2.113730 5.241512 6.125153 3.569864 4.138252 3.133427 3.852705 4.083348 5.019299 3.690672 0.967175 0.000000 4.206031 5.410936 4.430677 3.189852 4.315663 3.677955 4.803486 3.250500 4.265698 2.262309 5.790294 5.478411 3.073971 3.731282 6.288716 2.169618 4.872784 5.625201 3.400511 3.909421 1.852741 2.516762 4.906844 5.866838 4.764519 0.975949 1.543669 0.000000 4.982956 5.943133 5.703148 4.532181 4.050565 3.339168 3.946821 3.936344 1.644593 3.025162 4.259719 3.644868 2.853651 3.763234 5.059517 3.030193 2.638196 3.111763 3.686639 3.278695 2.829875 3.563118 5.573148 6.359848 5.701150 3.834479 4.255085 3.422384 0.000000 5.047484 6.067481 5.721952 4.344315 4.379552 3.664392 4.386639 3.626895 2.143228 2.265451 4.803691 4.171586 3.078081 4.011063 5.508841 2.928307 3.027611 3.520223 3.299435 3.119466 1.897504 2.607157 5.772068 6.632987 5.842800 3.305620 3.782112 2.708015 0.975316 0.000000 4.514547 5.580152 5.065527 4.252665 3.500524 2.651002 3.579280 4.090741 2.262466 3.454940 4.193412 3.783662 1.947857 2.815586 5.045356 2.287898 3.200775 3.808664 4.066212 3.745073 3.216420 4.044880 4.647129 5.416335 4.844347 3.424968 3.878314 3.254258 0.972784 1.550684 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:-1.6224,.9094,-.7624;-1.8553,2.2167,-1.1037;-2.7478,.0843,-.8104;-.5972,.3421,-1.5768;-1.1395,.8946,.6795;-.8369,-.0234,1.0155;-.5078,1.6447,.9299;1.2772,.708,-1.7356;2.6385,.5122,1.3374;2.5886,-1.018,-1.3737;.4936,2.7876,1.2636;1.4166,2.4523,1.2053;-.5389,-1.4782,1.4024;-1.4232,-1.7563,1.7132;.4136,3.5405,.669;-.4047,-1.9556,.5363;2.8223,1.4402,1.0103;3.6725,1.7042,1.3754;2.2384,.6064,-1.6515;2.4902,1.0779,-.8382;2.6378,-1.9492,-1.0285;3.3548,-2.3953,-1.4889;-3.2606,-1.6601,1.3867;-4.061,-1.5431,1.9054;-3.3354,-1.0681,.6213;-.1054,-2.4728,-1.0208;-.4425,-1.7492,-1.567;.8618,-2.4624,-1.1509;2.275,-1.0639,1.6348;2.483,-1.5625,.8228;1.3484,-1.2771,1.8405; 0.5360338 0.3934913 0.3309009 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= 1.51D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99322851445 -1012.99322851 1 1.009871418342e+03 -4.592920380052e+03 1.474438423892e+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 7.6344 162.40 0.0296 0.000 58 62 -0.10347 59 62 0.16241 60 62 -0.14476 61 62 0.63502 61 63 -0.13025 -1012.71266940 2 Singlet-A 7.6715 161.62 0.0619 0.000 58 62 -0.14745 59 62 0.47509 60 62 -0.42268 61 62 -0.22790 3 Singlet-A 7.7843 159.27 0.0127 0.000 58 62 0.65998 59 62 0.18080 4 Singlet-A 7.7955 159.05 0.0398 0.000 59 62 0.35903 59 63 -0.21830 59 64 0.13149 60 62 0.44411 60 63 -0.25344 60 64 0.14286 5 Singlet-A 8.0672 153.69 0.0062 0.000 55 62 -0.29174 56 62 -0.19073 56 64 -0.10585 57 62 0.53569 57 64 -0.14839 6 Singlet-A 8.0794 153.46 0.0871 0.000 55 62 0.28355 55 63 0.10511 56 62 0.48705 57 62 0.31262 57 64 -0.18052 7 Singlet-A 8.1807 151.56 0.0119 0.000 55 62 0.38068 56 62 -0.18574 56 63 0.12840 59 62 0.19439 59 63 0.23698 59 64 -0.13939 60 62 0.22825 60 63 0.26033 60 64 -0.16852 8 Singlet-A 8.2253 150.74 0.0717 0.000 54 62 0.65112 54 63 0.13867 54 65 0.13381 9 Singlet-A 8.3288 148.86 0.0130 0.000 55 62 -0.33683 56 62 0.36610 57 62 -0.13370 59 62 0.18460 59 63 0.18257 59 64 -0.10786 60 62 0.18514 60 63 0.21376 60 64 -0.10884 61 63 -0.17187 10 Singlet-A 8.3948 147.69 0.0228 0.000 56 62 0.11904 61 62 0.17122 61 63 0.61353 61 64 0.18004 11 Singlet-A 8.5059 145.76 0.0039 0.000 60 63 -0.12662 61 63 -0.21257 61 64 0.62355 12 Singlet-A 8.5252 145.43 0.0056 0.000 59 63 0.38858 59 64 0.28881 60 63 -0.34166 60 64 -0.28866 61 64 -0.17593 13 Singlet-A 8.6359 143.57 0.0078 0.000 57 62 -0.12792 58 63 0.51515 58 64 0.39651 14 Singlet-A 8.7229 142.14 0.0106 0.000 58 64 0.18636 59 63 -0.29916 59 64 0.37394 60 63 0.23771 60 64 -0.35661 15 Singlet-A 8.7747 141.30 0.0043 0.000 52 62 -0.13380 53 62 0.35383 55 62 -0.10015 56 63 0.23501 59 63 -0.20217 59 64 -0.29119 60 63 -0.19518 60 64 -0.29528 16 Singlet-A 8.7877 141.09 0.0064 0.000 56 64 0.13831 57 62 0.17328 57 63 0.24300 57 64 0.28652 57 66 -0.10105 58 63 0.35240 58 64 -0.24352 59 64 0.18843 60 63 0.15764 17 Singlet-A 8.8153 140.65 0.0183 0.000 52 62 -0.15931 53 62 0.47566 55 63 0.15377 59 63 0.14822 59 64 0.20474 60 63 0.16169 60 64 0.28813 18 Singlet-A 8.8514 140.07 0.0103 0.000 56 63 0.16821 57 62 0.13733 57 63 0.15225 57 64 0.34321 58 63 -0.20503 58 64 0.43396 19 Singlet-A 8.9167 139.05 0.0212 0.000 53 62 -0.14451 55 63 -0.12653 56 63 0.50263 56 64 -0.18389 57 63 -0.22141 58 63 0.11694 58 64 -0.15137 59 64 0.13929 60 64 0.11738 20 Singlet-A 8.9541 138.47 0.0035 0.000 52 62 0.54459 53 62 0.24769 55 63 -0.14481 61 65 0.21574 61 66 0.10298 PT7103.200S Fri Sep 30 00:47:02 2022 -24.65913 -24.65391 -24.64523 -19.17883 -19.16134 -19.16074 -19.15298 -19.14533 -19.14250 -19.13872 -19.13825 -19.13306 -6.87525 -1.21157 -1.16908 -1.16660 -1.08083 -1.05665 -1.04885 -1.04205 -1.03856 -1.02977 -1.02584 -1.02208 -1.01487 -0.60896 -0.60011 -0.58210 -0.57331 -0.57049 -0.56460 -0.55761 -0.55450 -0.54679 -0.54511 -0.53182 -0.51377 -0.50436 -0.46573 -0.45891 -0.44159 -0.43567 -0.43150 -0.42423 -0.41760 -0.41209 -0.40478 -0.40445 -0.39856 -0.39139 -0.38357 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1.04598 1.05909 1.06202 1.07082 1.08003 1.08904 1.10007 1.10257 1.11491 1.13821 1.16085 1.18015 1.21544 1.23737 1.24462 1.25959 1.27202 1.28484 1.29335 1.30095 1.30455 1.31737 1.32402 1.33437 1.34784 1.36303 1.36942 1.37739 1.38949 1.39223 1.39830 1.40517 1.41303 1.42369 1.42932 1.44139 1.44584 1.46164 1.47590 1.47865 1.48879 1.49024 1.50331 1.50799 1.52807 1.52995 1.53999 1.54936 1.56424 1.58869 1.59736 1.61463 1.62239 1.64313 1.65022 1.67434 1.68902 1.70751 1.71481 1.72932 1.73828 1.75400 1.78272 1.78533 1.80614 1.81681 1.83912 1.90420 1.95761 1.99774 2.00136 2.01150 2.02096 2.04179 2.07282 2.08849 2.13873 2.16913 2.17409 2.18869 2.21388 2.23683 2.24939 2.27118 2.29810 2.30492 2.32421 2.34611 2.36638 2.37837 2.39304 2.40931 2.45307 2.48612 2.49689 2.50242 2.55287 2.61737 2.63679 2.65892 2.66320 2.69304 2.70104 2.72280 2.74822 2.78523 2.79366 2.82786 2.84341 2.87346 2.92972 3.04892 3.06265 3.08530 3.08977 3.10223 3.10457 3.11179 3.12093 3.13246 3.13666 3.15103 3.16181 3.17506 3.18228 3.18559 3.21498 3.22523 3.24363 3.26899 3.27876 3.29884 3.30548 3.31865 3.32152 3.33919 3.35035 3.44385 3.61633 3.65791 3.66968 3.68802 3.69515 3.72541 3.73588 3.74363 3.77489 3.79995 3.80382 3.80920 3.82341 3.83348 3.83657 3.86579 3.87765 3.88717 3.89188 3.89928 3.90327 3.91818 3.92189 3.92826 3.95805 3.97396 3.99420 4.07749 4.24386 4.26618 4.39125 4.63787 4.65795 4.95683 4.96773 4.98917 4.99543 5.00599 5.00768 5.04570 5.05974 5.10525 5.33485 5.35520 5.37128 5.39310 5.41027 5.42872 5.44671 5.47522 5.50904 5.63257 5.63637 5.63793 5.63993 5.65324 5.65968 5.67504 5.69356 5.78210 6.33032 6.33683 6.36895 6.40229 6.43803 6.45094 6.48509 6.63259 6.66704 14.55102 49.85850 49.86434 49.89360 49.89940 49.92199 49.92460 49.93080 49.94192 49.96955 66.83562 66.84243 66.85211 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 0.918591 -0.314556 -0.356097 -0.431200 -0.938423 0.530225 0.588098 0.285644 0.418156 0.397129 -0.675469 0.396968 -0.846116 0.401502 0.281606 0.410220 -0.760095 0.312889 -0.595678 0.334266 -0.764543 0.321201 -0.602325 0.292792 0.298451 -0.584444 0.272559 0.353825 -0.631187 0.334733 0.351278 -0.00000 3.6686 0.6770 2.0563 4.2597 -65.4811 -81.0618 -85.7834 4.7199 -9.0222 5.4177 11.9610 -3.6197 -8.3413 4.7199 -9.0222 5.4177 16.0455 45.0419 -4.0375 43.1245 -15.8993 33.7623 -12.9655 -15.7867 -1.6890 29.1951 -1562.7563 -1293.5147 -834.4446 72.6842 -127.3918 -21.9040 0.4379 -30.9236 5.5075 -505.1945 -423.5069 -387.3346 81.8006 -37.9337 15.0698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-131 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9932285 RMSD=3.161e-09 PG=C01 [X(B1F3H18O9)] 0 -0.7655527661 -1.6372164335 -0.7753651615 0 -0.1647698937 -2.7392591511 -1.3269810601 0 -2.153216514 -1.5932338878 -0.9241844831 0 -0.4442607016 -1.5180126483 0.6098099924 0 -0.2171627288 -0.4133302361 -1.4922427868 0 -0.5200944653 0.480473952 -1.0965374894 0 0.7715986471 -0.4461612505 -1.7056378076 0 1.2005021276 -1.168474871 1.5290583534 0 2.5199034165 1.6573285091 0.2606864962 0 1.1642667036 0.5866832606 2.8510508109 0 2.3017944263 -0.516578413 -1.9775852627 0 2.7895332209 -0.0260209769 -1.2781608445 0 -1.1580474191 1.726074794 -0.466817884 0 -1.9696989473 1.7935191994 -1.0077744717 0 2.6374198891 -1.4188005833 -1.9957142232 0 -1.4689571857 1.431782546 0.4346509647 0 3.2026244221 0.9404826688 0.1123850127 0 4.0674970424 1.3564586885 0.1824617535 0 1.8833502603 -0.6992116886 2.033864644 0 2.4792121186 -0.2995031431 1.3763270912 0 0.660255178 1.4030190296 3.1124606318 0 0.868118769 1.5942572209 4.0318776692 0 -3.3583365998 0.8347050476 -1.8105436816 0 -3.829742738 0.8494748247 -2.6477594159 0 -3.1423837968 -0.09373881 -1.6284670899 0 -1.7687149746 0.7223842494 1.9140142998 0 -1.6421757657 -0.2207660854 1.7411468533 0 -1.0386960931 0.9733017802 2.5111660397 0 1.2874368181 2.6699787069 0.6610016604 0 1.0266922395 2.4539538075 1.5756523355 0 0.4706303314 2.6079949038 0.1363168966 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 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:-.7656,-1.6372,-.7754;-.1648,-2.7393,-1.327;-2.1532,-1.5932,-.9242;-.4443,-1.518,.6098;-.2172,-.4133,-1.4922;-.5201,.4805,-1.0965;.7716,-.4462,-1.7056;1.2005,-1.1685,1.5291;2.5199,1.6573,.2607;1.1643,.5867,2.8511;2.3018,-.5166,-1.9776;2.7895,-.026,-1.2782;-1.158,1.7261,-.4668;-1.9697,1.7935,-1.0078;2.6374,-1.4188,-1.9957;-1.469,1.4318,.4347;3.2026,.9405,.1124;4.0675,1.3565,.1825;1.8834,-.6992,2.0339;2.4792,-.2995,1.3763;.6603,1.403,3.1125;.8681,1.5943,4.0319;-3.3583,.8347,-1.8105;-3.8297,.8495,-2.6478;-3.1424,-.0937,-1.6285;-1.7687,.7224,1.914;-1.6422,-.2208,1.7411;-1.0387,.9733,2.5112;1.2874,2.67,.661;1.0267,2.454,1.5757;.4706,2.608,.1363; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1095.6516854099 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) -0.0343761065 0.000000 1.371028 0.000000 1.396314 2.330137 0.000000 1.426937 2.306668 2.297679 0.000000 1.520705 2.332381 2.337342 2.385482 0.000000 2.155925 3.247467 2.645195 2.628939 1.023346 0.000000 2.155656 2.505687 3.237436 2.826390 1.012059 1.702389 0.000000 3.065201 3.533878 4.176871 1.916361 3.421736 3.545876 3.341999 0.000000 4.766723 5.390560 5.814475 4.357860 3.853819 3.531095 3.368630 3.366712 0.000000 4.671277 5.503107 5.478151 3.469909 4.666109 4.293228 4.688749 2.197625 3.113522 0.000000 3.479911 3.383421 4.702761 3.903627 2.567365 3.119842 1.555768 3.732876 3.127827 5.082016 0.000000 3.935402 4.011477 5.197329 4.030868 3.039089 3.353082 2.105069 3.422090 2.296610 4.479653 0.983733 0.000000 3.400144 4.654642 3.495333 3.491808 2.552217 1.534618 3.158610 4.233757 3.749841 4.207090 4.391175 4.394486 0.000000 3.643340 4.889350 3.392751 3.988707 2.859419 1.957887 3.608032 5.025844 4.667341 5.115538 4.952044 5.102365 0.977733 0.000000 3.621765 3.169082 4.912108 4.036751 3.068077 3.792843 2.124020 3.814632 3.816769 5.448236 0.962797 1.574121 5.160750 5.702681 0.000000 3.373080 4.711883 3.386055 3.127615 2.946922 2.037122 3.623203 3.883951 3.999018 3.672472 4.881963 4.815979 0.997957 1.569136 5.558312 0.000000 4.814464 5.191495 6.014917 4.426218 4.012803 3.941033 3.337345 3.234681 1.000984 3.432254 2.702313 1.743098 4.468567 5.360537 3.213994 4.708387 0.000000 5.765231 6.079918 6.972993 5.366672 4.929006 4.842436 4.204439 4.050712 1.578508 4.017794 3.360324 2.382826 5.278683 6.168907 3.806788 5.542707 0.962264 0.000000 3.973451 4.433043 5.083621 2.848884 4.114282 4.119177 3.909463 0.970216 3.017059 1.684755 4.037348 3.499124 4.624449 5.505567 4.162203 4.282124 2.849766 3.524765 0.000000 4.116765 4.500103 5.331556 3.258682 3.938539 3.964753 3.526466 1.553557 2.252887 2.165460 3.365609 2.686522 4.553000 5.464201 3.556476 4.412725 1.912705 2.586537 0.973229 0.000000 5.137232 6.127624 5.760873 4.001955 5.027154 4.467659 5.161970 3.067835 3.414027 0.994368 5.682259 5.084637 4.027633 4.903620 6.161599 3.421263 3.959550 4.494036 2.660584 3.036667 0.000000 6.018379 6.968758 6.622018 4.808234 5.976968 5.428470 6.090296 3.742629 4.117554 1.580272 6.528759 5.874831 4.935685 5.787142 6.967123 4.292827 4.608661 5.011045 3.206673 3.637843 0.961825 0.000000 3.728876 4.817252 2.851812 4.459286 3.394979 2.948034 4.325273 5.995722 6.286526 6.499686 5.821594 6.230617 2.727895 1.868710 6.407938 2.994521 6.837767 7.706316 6.678896 6.746818 6.380285 7.250775 0.000000 4.367923 5.296744 3.427576 5.261012 3.997578 3.673721 4.872228 6.842608 7.030625 7.432772 6.317514 6.815945 3.558495 2.653400 6.884361 3.926021 7.555188 8.404379 7.546884 7.570755 7.324386 8.200131 0.960923 0.000000 2.959634 3.994478 1.929495 3.783954 2.945779 2.736617 3.930574 5.475918 6.220662 6.251103 5.471723 5.942637 2.932361 2.306988 5.941110 3.063336 6.660278 7.573963 6.247982 6.377575 6.259133 7.139535 0.970461 1.549539 0.000000 3.715752 5.005963 3.683110 2.911101 3.911489 3.268179 4.573901 3.541157 4.690401 3.082018 5.766162 5.614955 2.654933 3.118425 6.267749 1.667818 5.292225 6.120596 3.920826 4.402073 2.792747 3.492621 4.051154 5.007371 3.886155 0.000000 3.017885 4.235439 3.041188 2.097087 3.538722 3.131015 4.213957 3.003989 4.800198 3.124097 5.428754 5.366022 2.983233 3.423622 5.806406 2.113730 5.241512 6.125153 3.569864 4.138252 3.133427 3.852705 4.083348 5.019299 3.690672 0.967175 0.000000 4.206031 5.410936 4.430677 3.189852 4.315663 3.677955 4.803486 3.250500 4.265698 2.262309 5.790294 5.478411 3.073971 3.731282 6.288716 2.169618 4.872784 5.625201 3.400511 3.909421 1.852741 2.516762 4.906844 5.866838 4.764519 0.975949 1.543669 0.000000 4.982956 5.943133 5.703148 4.532181 4.050565 3.339168 3.946821 3.936344 1.644593 3.025162 4.259719 3.644868 2.853651 3.763234 5.059517 3.030193 2.638196 3.111763 3.686639 3.278695 2.829875 3.563118 5.573148 6.359848 5.701150 3.834479 4.255085 3.422384 0.000000 5.047484 6.067481 5.721952 4.344315 4.379552 3.664392 4.386639 3.626895 2.143228 2.265451 4.803691 4.171586 3.078081 4.011063 5.508841 2.928307 3.027611 3.520223 3.299435 3.119466 1.897504 2.607157 5.772068 6.632987 5.842800 3.305620 3.782112 2.708015 0.975316 0.000000 4.514547 5.580152 5.065527 4.252665 3.500524 2.651002 3.579280 4.090741 2.262466 3.454940 4.193412 3.783662 1.947857 2.815586 5.045356 2.287898 3.200775 3.808664 4.066212 3.745073 3.216420 4.044880 4.647129 5.416335 4.844347 3.424968 3.878314 3.254258 0.972784 1.550684 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:-1.6224,.9094,-.7624;-1.8553,2.2167,-1.1037;-2.7478,.0843,-.8104;-.5972,.3421,-1.5768;-1.1395,.8946,.6795;-.8369,-.0234,1.0155;-.5078,1.6447,.9299;1.2772,.708,-1.7356;2.6385,.5122,1.3374;2.5886,-1.018,-1.3737;.4936,2.7876,1.2636;1.4166,2.4523,1.2053;-.5389,-1.4782,1.4024;-1.4232,-1.7563,1.7132;.4136,3.5405,.669;-.4047,-1.9556,.5363;2.8223,1.4402,1.0103;3.6725,1.7042,1.3754;2.2384,.6064,-1.6515;2.4902,1.0779,-.8382;2.6378,-1.9492,-1.0285;3.3548,-2.3953,-1.4889;-3.2606,-1.6601,1.3867;-4.061,-1.5431,1.9054;-3.3354,-1.0681,.6213;-.1054,-2.4728,-1.0208;-.4425,-1.7492,-1.567;.8618,-2.4624,-1.1509;2.275,-1.0639,1.6348;2.483,-1.5625,.8228;1.3484,-1.2771,1.8405; 0.5360338 0.3934913 0.3309009 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= 3.91D-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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00055019050 -1013.04346462099 -0.042914430490 -1013.04368159691 -0.000216975919 -1013.04397932233 -0.000297725423 -1013.04399964648 -0.000020324151 -1013.04400105226 -0.000001405777 -1013.04400116490 -0.000000112639 -1013.04400117923 -0.000000014335 -1013.04400117938 -0.000000000147 -1013.04400117950 -0.000000000123 -1013.04400118 10 1.009727590482e+03 -4.593182094969e+03 1.474793194004e+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. PT3193.900S Fri Sep 30 00:53:42 2022 -24.65548 -24.65091 -24.64222 -19.17472 -19.15922 -19.15912 -19.15100 -19.14367 -19.14123 -19.13757 -19.13705 -19.13228 -6.86330 -1.20631 -1.16463 -1.16194 -1.07659 -1.05376 -1.04615 -1.03924 -1.03576 -1.02718 -1.02340 -1.01947 -1.01243 -0.60443 -0.59512 -0.57908 -0.57046 -0.56751 -0.56167 -0.55433 -0.55158 -0.54458 -0.54298 -0.52782 -0.50953 -0.50032 -0.46420 -0.45731 -0.43985 -0.43390 -0.42907 -0.42234 -0.41601 -0.41068 -0.40390 -0.40308 -0.39680 -0.38989 -0.38225 -0.37675 -0.37381 -0.35935 -0.35470 -0.34954 -0.34902 -0.33779 -0.33396 -0.33357 -0.32885 -0.02149 0.00416 0.00842 0.02322 0.03758 0.04753 0.05763 0.06945 0.07862 0.08894 0.09474 0.09869 0.10587 0.11119 0.12042 0.13148 0.13290 0.13434 0.14029 0.14949 0.15459 0.16077 0.16727 0.17198 0.17734 0.18126 0.18225 0.18474 0.19523 0.19956 0.20463 0.20808 0.21335 0.21685 0.21977 0.22495 0.23040 0.23397 0.23662 0.24185 0.24796 0.24979 0.25764 0.25933 0.26431 0.27294 0.27677 0.27957 0.28561 0.29006 0.29388 0.29674 0.30067 0.30758 0.31785 0.32318 0.32763 0.33364 0.34594 0.34790 0.36074 0.36695 0.37868 0.38344 0.40045 0.40397 0.41279 0.41693 0.43242 0.43977 0.44498 0.45384 0.46116 0.47637 0.48359 0.48398 0.49306 0.50214 0.50778 0.51469 0.52018 0.52356 0.52857 0.53689 0.54136 0.54467 0.55146 0.55311 0.57538 0.58248 0.58690 0.60106 0.61188 0.61343 0.62489 0.62775 0.63502 0.64698 0.64943 0.65613 0.66431 0.67149 0.68098 0.68272 0.69715 0.70902 0.71827 0.72352 0.74151 0.75486 0.75816 0.77278 0.77683 0.78008 0.79508 0.80591 0.81469 0.82908 0.82971 0.83723 0.84232 0.85170 0.86069 0.86665 0.87127 0.88511 0.89075 0.89703 0.90498 0.92131 0.92283 0.92799 0.93309 0.93978 0.94598 0.95691 0.96224 0.96740 0.97242 0.97579 0.99392 0.99848 1.00289 1.00763 1.01230 1.02209 1.03394 1.03546 1.04539 1.05186 1.05458 1.05971 1.07153 1.07708 1.08566 1.09282 1.10008 1.10464 1.10807 1.12119 1.13141 1.13646 1.14044 1.14538 1.15092 1.15617 1.16829 1.17334 1.18380 1.18955 1.19388 1.21547 1.21987 1.22145 1.23395 1.23440 1.24453 1.25491 1.25966 1.27183 1.27851 1.28546 1.29343 1.30211 1.30318 1.31765 1.31899 1.33164 1.34447 1.34826 1.35431 1.36038 1.37373 1.37746 1.38600 1.39174 1.39669 1.40043 1.41255 1.42109 1.42592 1.43282 1.43819 1.45356 1.46310 1.47266 1.47930 1.48311 1.49760 1.50002 1.51304 1.52045 1.53124 1.53698 1.54267 1.54617 1.56069 1.57578 1.57976 1.59142 1.60463 1.62395 1.62746 1.63344 1.64860 1.67126 1.68053 1.69168 1.71122 1.71192 1.73507 1.74282 1.74772 1.76065 1.77169 1.79101 1.81547 1.82449 1.84294 1.86155 1.87859 1.90615 1.91098 1.95461 1.96295 1.98466 1.99807 2.01341 2.02646 2.04672 2.05313 2.06868 2.10446 2.12690 2.13308 2.17253 2.17347 2.18034 2.20863 2.23122 2.24085 2.25068 2.26308 2.27839 2.30913 2.33125 2.35776 2.42427 2.52516 2.57756 2.58184 2.65112 2.68152 2.68780 2.69985 2.72308 2.73875 2.74742 2.76319 2.77696 2.78768 2.80022 2.80925 2.82606 2.83026 2.85049 2.86598 2.93500 2.97503 2.98782 3.03595 3.04236 3.09886 3.11230 3.14029 3.14809 3.16323 3.17466 3.18083 3.18631 3.21169 3.24105 3.24470 3.26461 3.28838 3.30449 3.31031 3.31929 3.33064 3.34408 3.35509 3.36116 3.36999 3.38304 3.38871 3.39592 3.41147 3.41510 3.42443 3.43352 3.44190 3.44660 3.44950 3.46367 3.47315 3.48665 3.48999 3.49840 3.50603 3.51231 3.51788 3.52580 3.55073 3.55932 3.57687 3.58478 3.60866 3.62558 3.65336 3.71318 3.72535 3.75524 3.79275 3.80577 3.82281 3.85444 3.88056 3.89968 3.92980 3.99934 4.00676 4.01231 4.03065 4.04481 4.08069 4.09456 4.13239 4.13987 4.15443 4.17398 4.18450 4.19244 4.20738 4.22620 4.24643 4.26808 4.28624 4.30287 4.30884 4.31681 4.32648 4.33561 4.34100 4.34902 4.37279 4.39325 4.45822 4.61082 4.61259 4.62000 4.62327 4.62964 4.65896 4.66254 4.67715 4.68644 4.69359 4.71873 4.72327 4.73742 4.74443 4.75910 4.77020 4.78887 4.79173 4.80411 4.81238 4.82385 4.84402 4.84945 4.86656 4.87840 4.89594 4.89989 4.93957 4.95317 4.95845 4.98670 4.98906 5.04023 5.05158 5.05962 5.06997 5.07681 5.09260 5.09664 5.11637 5.11732 5.12797 5.15032 5.15333 5.16198 5.17457 5.18834 5.19613 5.20525 5.22432 5.23560 5.24248 5.25153 5.25520 5.26922 5.27109 5.28430 5.29526 5.30350 5.31891 5.32673 5.33221 5.34464 5.35169 5.35369 5.37394 5.38746 5.39099 5.39881 5.41591 5.43396 5.44933 5.46082 5.46195 5.46641 5.48445 5.48845 5.49576 5.50221 5.51318 5.52698 5.55322 5.56303 5.57048 5.57778 5.58852 5.59872 5.60054 5.61952 5.62375 5.63228 5.64147 5.65823 5.69068 5.70762 5.71827 5.73982 5.75429 5.75715 5.76574 5.78214 5.78929 5.79449 5.79696 5.83061 5.85048 5.87831 5.90859 5.94461 6.09345 6.40821 6.45566 6.50937 6.53162 6.57509 6.59604 6.64392 6.64811 6.65175 6.66101 6.67253 6.72172 6.74920 6.75212 6.76737 6.78461 6.87298 6.89630 6.90183 6.91824 6.92636 6.94045 6.95856 6.96708 6.98897 6.99423 7.01037 7.01466 7.02323 7.03123 7.04343 7.05355 7.07007 7.08112 7.08963 7.11589 7.15233 7.16213 7.19202 7.23987 7.32964 7.37040 7.44844 7.46612 7.48162 7.65616 8.00068 8.03464 14.33241 14.34110 14.34216 14.37254 14.38088 14.38658 14.38951 14.39734 14.40491 14.40676 14.41060 14.41519 14.42142 14.42473 14.42892 14.43922 14.44115 14.44702 14.44992 14.45565 14.46382 14.46889 14.47923 14.49090 14.49699 14.50891 14.59657 14.64071 14.65804 14.66071 14.66797 14.67383 14.68705 14.69044 14.69943 14.81360 14.92838 15.00487 15.02309 15.02670 15.05774 15.06530 15.06854 15.07679 15.08885 16.02737 19.33709 19.35133 19.36612 19.38094 19.39152 19.39517 19.41128 19.41637 19.46193 19.47737 19.51662 19.56900 19.59028 19.60980 19.64762 49.98405 49.99805 50.01517 50.02143 50.04866 50.05718 50.06809 50.08466 50.09735 66.99537 67.07296 67.09565 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 1.253887 -0.376156 -0.455513 -0.461716 -1.207214 0.632384 0.664037 0.312458 0.480687 0.451224 -0.683386 0.416080 -0.818158 0.343089 0.239805 0.460632 -0.743207 0.267584 -0.636761 0.321496 -0.726771 0.277367 -0.572881 0.238514 0.326057 -0.613263 0.263215 0.345702 -0.621877 0.313714 0.308970 -0.00000 3.6480 0.5263 2.0930 4.2386 -65.5244 -80.0595 -84.7467 4.7195 -8.7136 5.2664 11.2525 -3.2827 -7.9698 4.7195 -8.7136 5.2664 17.7934 41.9021 -3.5412 41.3057 -15.8184 32.5884 -12.2816 -15.0221 -1.0037 28.3200 -1571.6991 -1283.2323 -827.3329 70.8623 -122.5052 -20.7620 2.3011 -29.9985 4.0674 -501.7889 -419.6116 -383.9574 77.9743 -38.2109 15.3299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-131 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0440012 RMSD=2.990e-09 Dipole=1.3365876,0.9923909,0.0978658 Quadrupole=6.5684244,-11.0563801,4.4879558,-0.5153531,5.5125397,1.3118112 PG=C01 [X(B1F3H18O9)] 0 -0.7655527661 -1.6372164335 -0.7753651615 0 -0.1647698937 -2.7392591511 -1.3269810601 0 -2.153216514 -1.5932338878 -0.9241844831 0 -0.4442607016 -1.5180126483 0.6098099924 0 -0.2171627288 -0.4133302361 -1.4922427868 0 -0.5200944653 0.480473952 -1.0965374894 0 0.7715986471 -0.4461612505 -1.7056378076 0 1.2005021276 -1.168474871 1.5290583534 0 2.5199034165 1.6573285091 0.2606864962 0 1.1642667036 0.5866832606 2.8510508109 0 2.3017944263 -0.516578413 -1.9775852627 0 2.7895332209 -0.0260209769 -1.2781608445 0 -1.1580474191 1.726074794 -0.466817884 0 -1.9696989473 1.7935191994 -1.0077744717 0 2.6374198891 -1.4188005833 -1.9957142232 0 -1.4689571857 1.431782546 0.4346509647 0 3.2026244221 0.9404826688 0.1123850127 0 4.0674970424 1.3564586885 0.1824617535 0 1.8833502603 -0.6992116886 2.033864644 0 2.4792121186 -0.2995031431 1.3763270912 0 0.660255178 1.4030190296 3.1124606318 0 0.868118769 1.5942572209 4.0318776692 0 -3.3583365998 0.8347050476 -1.8105436816 0 -3.829742738 0.8494748247 -2.6477594159 0 -3.1423837968 -0.09373881 -1.6284670899 0 -1.7687149746 0.7223842494 1.9140142998 0 -1.6421757657 -0.2207660854 1.7411468533 0 -1.0386960931 0.9733017802 2.5111660397 0 1.2874368181 2.6699787069 0.6610016604 0 1.0266922395 2.4539538075 1.5756523355 0 0.4706303314 2.6079949038 0.1363168966