Gaussian 16 GINC-CIBELES2-098 LAMSABHI Optimization 9Agua-BF3 CONF83 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2556,-2.0084,-.7757;1.5648,-1.9001,-.3147;.014,-1.0407,-1.7614;.032,-3.2699,-1.3092;-.66,-1.8048,.3857;-1.6308,-1.5379,.147;-.3186,-1.1798,1.1737;-2.411,1.731,.5716;.4238,2.2749,-2.4964;2.2174,1.2275,-1.2534;.067,-.3758,2.2629;-.5501,.3894,2.2793;-3.0183,-1.1023,-.162;-3.2483,-1.4314,-1.0379;.9445,.0288,2.0727;-2.979,-.114,-.2543;.5174,1.9161,-1.6078;.0836,1.0552,-1.6385;-2.8217,1.5515,-.3019;-2.1112,1.7139,-.9311;3.0173,.7799,-.9197;2.8427,-.1541,-1.077;2.3416,.9953,1.6856;3.1163,.9581,2.2552;2.6691,.8734,.7625;.6611,3.1628,1.0397;1.336,2.54,1.3678;.5467,2.8992,.1136;-1.4628,1.8862,2.0361;-1.8277,2.3396,2.8029;-.7071,2.4446,1.7193; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212117/Gau-4997.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212117/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF83 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 17 21 12 15 29 14 16 23 19 18 28 20 22 25 24 25 27 27 28 31 30 31 1.3921 1.4023 1.3879 1.4928 1.0348 1.0621 1.4867 1.4077 0.9818 1.7515 0.9629 1.8681 0.9755 0.9832 0.9849 1.7698 0.9635 0.9934 1.7424 1.6737 0.9645 1.9825 0.9628 0.9631 1.7204 0.9622 0.987 1.8704 0.9752 0.9697 1.6881 0.9628 0.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 10 10 18 8 8 16 10 10 22 15 15 15 24 24 25 27 27 28 23 17 8 8 8 12 12 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 28 18 28 28 16 20 20 22 25 25 24 25 27 25 27 27 28 31 31 26 26 12 30 31 30 31 31 109.9473 110.4549 107.9734 109.2238 110.3082 108.9174 115.5405 117.4059 108.7159 106.5894 109.224 104.0455 108.1622 105.8981 105.3518 113.6347 105.0399 128.1646 94.9533 90.2678 118.4834 101.2992 103.9949 104.8211 103.9141 98.2585 100.1244 119.5114 113.9143 93.7093 106.3648 124.422 96.977 103.2653 98.8441 99.9763 163.0724 164.9685 108.6143 120.168 101.2681 118.9672 97.3017 106.1435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 19 17 11 11 13 21 26 5 5 19 17 11 11 13 21 26 6 7 8 10 12 15 16 25 31 6 7 8 10 12 15 16 25 31 13 11 29 21 29 23 19 23 29 13 11 29 21 29 23 19 23 29 9 8 1 1 3 1 2 1 1 9 8 1 1 3 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.06 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5231 170.949 171.8427 171.8356 182.486 177.0042 177.3848 170.3702 182.2241 176.5633 177.4245 187.9932 188.6069 170.0911 183.9829 188.6763 179.6769 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 12 12 12 7 7 7 15 15 15 6 6 14 14 9 9 18 18 28 28 16 16 16 20 20 20 9 10 18 10 10 10 22 22 22 15 24 25 28 31 27 31 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 17 17 17 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 23 23 23 23 23 23 29 29 29 29 29 29 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 28 28 28 23 23 23 23 23 23 27 27 27 27 27 28 28 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 24 25 27 24 25 27 8 30 31 8 30 31 8 20 8 20 22 25 22 25 22 25 12 30 31 12 30 31 26 26 26 15 24 27 15 24 27 26 26 26 23 23 17 17 8 12 30 8 12 30 159.8173 29.4008 39.6529 -90.7636 -80.2121 149.3714 116.0467 3.7406 -18.1469 -130.4531 27.5644 -84.9532 161.3401 48.8226 -126.276 4.1029 101.8433 122.6301 -106.991 -9.2506 -2.9839 142.1653 -106.0328 109.4618 -105.3891 6.4128 -54.2161 53.1523 -168.7742 -61.4058 -96.9736 162.2882 11.491 -89.2471 129.9418 29.2037 28.5895 -113.6222 129.2076 -78.1455 139.6428 22.4726 -162.8496 -41.947 53.8366 67.1159 -156.2108 -27.7194 -38.1323 98.5411 -132.9676 -49.72 -179.7241 64.937 -39.6251 62.8968 20.8128 -80.8327 -126.3045 -16.9657 105.7793 -21.8694 87.4693 -149.7857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1088.9027297309 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= 1.76D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 76 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00077 0.00169 0.00276 0.00308 0.00394 0.00416 0.00478 0.00581 0.00811 0.00856 0.00916 0.00969 0.01218 0.01455 0.01591 0.01786 0.01832 0.02075 0.02283 0.02381 0.02581 0.02761 0.03245 0.03371 0.03421 0.03522 0.03910 0.04486 0.04537 0.04755 0.05034 0.05142 0.05325 0.05627 0.05771 0.05934 0.05984 0.06354 0.06539 0.06875 0.06929 0.07093 0.07320 0.07658 0.07898 0.08227 0.08739 0.09227 0.09448 0.09563 0.10463 0.10482 0.11703 0.12179 0.12782 0.12887 0.13294 0.15702 0.16566 0.21945 0.24262 0.25458 0.30993 0.31128 0.36551 0.37161 0.38290 0.41529 0.44731 0.46482 0.47708 0.48270 0.48847 0.49800 0.50496 0.51225 0.51747 0.53861 0.54577 0.54852 0.54925 0.55053 0.55544 0.56024 0.59450 1.34733 -1.71094360e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.65878 2.68227 2.63576 2.81223 1.94317 1.96543 2.87501 2.80459 1.84995 3.46289 1.82559 3.88474 1.83823 1.85608 1.85763 3.41632 1.82565 1.87659 3.37360 3.23472 1.84007 3.60727 1.84502 1.83391 3.34531 1.82325 1.86239 3.50955 1.84707 1.84188 3.31764 1.82372 1.86770 1.91223 1.93642 1.88661 1.90474 1.91737 1.90641 1.99819 2.04701 1.90583 1.89372 1.96088 1.82784 1.90570 1.82528 1.84629 1.81552 1.84575 2.11956 1.42504 1.33284 2.29178 1.78163 1.81006 1.81396 1.81034 1.73908 1.68948 2.19322 1.88689 1.54204 1.86615 2.24772 1.64019 1.81315 1.74256 1.75511 2.86824 3.04038 1.82509 2.19457 1.64036 2.14072 1.64336 1.86019 3.11673 3.13635 2.91800 2.82922 3.01448 3.16127 3.05682 2.97628 2.87301 3.17044 3.04949 2.98891 3.19861 3.30667 3.00095 3.23036 3.37298 3.17610 2.72552 0.45832 0.63972 -1.62748 -1.44898 2.56700 2.13195 0.10481 -0.20166 -2.22881 0.43140 -1.53496 2.75273 0.78636 -2.20551 0.06225 1.68109 2.06822 -1.94721 -0.32837 -0.16258 2.54031 -1.80688 1.87672 -1.70358 0.23241 -1.10661 0.75682 -3.11322 -1.24978 -2.02941 2.55860 -0.24084 -1.93602 2.16896 0.47378 0.65682 -2.01093 2.30360 -1.17770 2.43774 0.46908 2.91893 -1.64904 -0.50302 1.20250 -2.64046 -0.32833 -0.61848 1.82175 -2.14931 -0.83727 3.06392 1.04845 -0.52381 1.28368 1.20287 -0.59506 -2.29634 -0.46989 1.71851 -0.46400 1.36245 -2.73234 -0.00001 -0.00004 0.00006 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 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0.00017 -0.00026 0.00011 0.00010 0.00004 -0.00015 0.00005 0.00025 0.00034 -0.00003 -0.00019 0.00001 0.00002 -0.00005 -0.00005 -0.00002 -0.00001 0.00008 0.00006 0.00016 0.00014 0.00033 0.00023 0.00037 0.00027 0.00025 0.00019 0.00014 0.00006 0.00000 -0.00005 -0.00005 -0.00015 -0.00002 -0.00009 -0.00019 -0.00006 -0.00001 0.00003 -0.00031 -0.00027 -0.00008 0.00006 -0.00008 0.00005 -0.00013 0.00001 -0.00008 0.00007 0.00014 -0.00022 -0.00007 -0.00000 -0.00146 -0.00136 -0.00144 -0.00012 0.00002 0.00009 -0.00005 0.00009 0.00015 -0.00031 -0.00043 -0.00040 0.00021 0.00033 0.00138 0.00126 0.00010 0.00005 0.00004 0.00007 0.00002 0.00001 0.00002 -0.00005 0.00017 -0.00006 -0.00007 0.00019 0.00022 -0.00074 -0.00001 0.00021 0.00002 0.00062 -0.00002 -0.00001 0.00002 -0.00004 0.00003 -0.00004 -0.00011 0.00040 0.00005 -0.00005 0.00006 0.00003 -0.00031 0.00001 -0.00001 0.00028 0.00002 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 0.00007 0.00002 0.00005 0.00009 -0.00006 0.00025 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-0.00009 0.00021 -0.00007 -0.00006 0.00018 0.00020 -0.00068 -0.00003 0.00050 0.00001 0.00078 -0.00004 -0.00001 0.00002 -0.00006 0.00002 -0.00002 -0.00004 0.00024 0.00001 0.00021 0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00062 -0.00001 0.00003 0.00013 0.00001 -0.00001 0.00002 -0.00008 0.00003 -0.00002 0.00009 -0.00003 -0.00003 0.00015 -0.00004 0.00037 0.00032 -0.00003 -0.00002 0.00003 -0.00011 0.00130 -0.00018 0.00066 -0.00045 -0.00036 -0.00039 -0.00003 -0.00003 0.00039 0.00007 0.00009 0.00033 0.00036 -0.00042 -0.00018 -0.00001 0.00012 -0.00005 0.00006 -0.00004 0.00019 -0.00010 0.00056 -0.00028 0.00012 -0.00022 0.00004 0.00042 0.00001 -0.00018 -0.00001 -0.00026 0.00035 -0.00005 -0.00015 -0.00022 0.00031 -0.00043 0.00005 -0.00005 -0.00029 -0.00025 0.00009 0.00000 -0.00033 0.00007 -0.00048 0.00062 0.00057 0.00052 0.00048 0.00052 0.00047 -0.00003 -0.00044 -0.00008 -0.00049 -0.00045 -0.00030 -0.00040 -0.00024 0.00031 0.00011 0.00003 -0.00023 -0.00043 -0.00051 0.00015 -0.00002 0.00030 0.00061 0.00044 0.00076 -0.00036 -0.00030 -0.00020 -0.00014 0.00070 0.00032 0.00021 -0.00017 0.00017 -0.00021 0.00012 0.00030 0.00048 -0.00023 -0.00005 0.00014 -0.00428 -0.00305 -0.00385 -0.00022 -0.00004 -0.00003 -0.00035 -0.00017 -0.00016 -0.00032 -0.00076 -0.00075 0.00063 0.00083 0.00327 0.00324 -0.00034 -0.00061 -0.00052 -0.00028 -0.00056 -0.00046 2.65877 2.68217 2.63597 2.81217 1.94311 1.96560 2.87521 2.80391 1.84993 3.46340 1.82560 3.88552 1.83820 1.85607 1.85765 3.41626 1.82567 1.87657 3.37357 3.23496 1.84008 3.60748 1.84505 1.83393 3.34527 1.82326 1.86236 3.51016 1.84707 1.84191 3.31777 1.82373 1.86769 1.91225 1.93634 1.88664 1.90472 1.91746 1.90637 1.99816 2.04716 1.90578 1.89408 1.96120 1.82781 1.90568 1.82531 1.84618 1.81682 1.84557 2.12022 1.42458 1.33248 2.29139 1.78160 1.81004 1.81435 1.81040 1.73917 1.68981 2.19358 1.88647 1.54186 1.86614 2.24784 1.64014 1.81321 1.74252 1.75530 2.86815 3.04093 1.82481 2.19469 1.64014 2.14076 1.64378 1.86019 3.11655 3.13635 2.91774 2.82957 3.01443 3.16112 3.05659 2.97659 2.87258 3.17049 3.04945 2.98862 3.19835 3.30676 3.00095 3.23004 3.37305 3.17562 2.72614 0.45889 0.64025 -1.62700 -1.44846 2.56748 2.13192 0.10437 -0.20175 -2.22930 0.43095 -1.53526 2.75233 0.78612 -2.20520 0.06235 1.68111 2.06799 -1.94764 -0.32888 -0.16243 2.54029 -1.80659 1.87733 -1.70314 0.23317 -1.10697 0.75652 -3.11342 -1.24992 -2.02871 2.55891 -0.24063 -1.93619 2.16913 0.47357 0.65694 -2.01063 2.30408 -1.17793 2.43769 0.46921 2.91465 -1.65209 -0.50688 1.20228 -2.64050 -0.32836 -0.61883 1.82158 -2.14946 -0.83758 3.06316 1.04769 -0.52317 1.28452 1.20614 -0.59182 -2.29667 -0.47050 1.71799 -0.46428 1.36190 -2.73280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000012 0.001431 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.599212e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 17 21 12 15 29 14 16 23 19 18 28 20 22 25 24 25 27 27 28 31 30 31 1.407 1.4194 1.3948 1.4882 1.0283 1.0401 1.5214 1.4841 0.979 1.8325 0.9661 2.0557 0.9728 0.9822 0.983 1.8078 0.9661 0.993 1.7852 1.7117 0.9737 1.9089 0.9763 0.9705 1.7703 0.9648 0.9855 1.8572 0.9774 0.9747 1.7556 0.9651 0.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 10 10 18 8 8 16 10 10 22 15 15 15 24 24 25 27 27 28 23 17 8 8 8 12 12 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 28 18 28 28 16 20 20 22 25 25 24 25 27 25 27 27 28 31 31 26 26 12 30 31 30 31 31 109.5628 110.9485 108.0946 109.1338 109.8573 109.2292 114.4879 117.2852 109.1957 108.5019 112.3499 104.7278 109.1885 104.5808 105.7847 104.0215 105.7534 121.4419 81.6487 76.366 131.3093 102.0796 103.7091 103.9322 103.7246 99.642 96.8003 125.6621 108.111 88.3526 106.9225 128.7846 93.9762 103.8857 99.8411 100.5604 164.3382 174.2007 104.5698 125.7398 93.9856 122.6541 94.1577 106.5809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 19 17 11 11 13 21 26 5 5 19 17 11 11 13 21 6 7 8 10 12 15 16 25 31 6 7 8 10 12 15 16 25 13 11 29 21 29 23 19 23 29 13 11 29 21 29 23 19 23 9 8 1 1 3 1 2 1 1 9 8 1 1 3 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.5755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6998 167.1891 162.1023 172.7169 181.1276 175.1426 170.5281 164.6112 181.6526 174.723 171.2518 183.2667 189.4584 171.9417 185.0863 193.2578 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 12 12 12 7 7 7 15 15 15 6 6 14 14 9 9 18 18 28 28 16 16 16 20 20 20 9 10 18 10 10 10 22 22 22 15 24 25 28 31 27 31 27 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 17 17 17 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 23 23 23 23 23 23 29 29 29 29 29 29 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 28 28 28 23 23 23 23 23 23 27 27 27 27 27 28 28 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 24 25 27 24 25 27 8 30 31 8 30 31 8 20 8 20 22 25 22 25 22 25 12 30 31 12 30 31 26 26 26 15 24 27 15 24 27 26 26 26 23 23 17 17 8 12 30 8 12 156.1607 26.2596 36.6534 -93.2477 -83.0204 147.0785 122.152 6.005 -11.5545 -127.7015 24.7175 -87.947 157.7196 45.0551 -126.3665 3.5665 96.3192 118.5001 -111.5669 -18.8143 -9.3151 145.549 -103.5268 107.528 -97.6079 13.3163 -63.4043 43.3627 -178.3743 -71.6072 -116.2767 146.5969 -13.7991 -110.9255 124.2721 27.1457 37.6329 -115.2177 131.9865 -67.4775 139.672 26.8762 167.2425 -94.4828 -28.8211 68.898 -151.2873 -18.8121 -35.4361 104.3786 -123.1463 -47.9718 175.5499 60.0716 -30.0121 73.5496 68.9192 -34.0944 -131.5704 -26.9226 98.4633 -26.5851 78.0628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0338003603 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2556,-2.0084,-.7757;1.5648,-1.9001,-.3147;.014,-1.0407,-1.7614;.032,-3.2699,-1.3092;-.66,-1.8048,.3857;-1.6308,-1.5379,.147;-.3187,-1.1798,1.1737;-2.411,1.731,.5716;.4238,2.2749,-2.4963;2.2174,1.2275,-1.2534;.067,-.3758,2.2629;-.5501,.3894,2.2793;-3.0183,-1.1023,-.162;-3.2483,-1.4314,-1.0379;.9445,.0288,2.0727;-2.979,-.114,-.2543;.5174,1.9161,-1.6078;.0836,1.0552,-1.6385;-2.8217,1.5515,-.3019;-2.1112,1.7139,-.9311;3.0173,.7799,-.9197;2.8427,-.1541,-1.077;2.3416,.9953,1.6856;3.1163,.9581,2.2552;2.6691,.8734,.7625;.6611,3.1628,1.0397;1.336,2.54,1.3678;.5467,2.8992,.1136;-1.4628,1.8862,2.0361;-1.8277,2.3396,2.8029;-.7071,2.4446,1.7193; 0.000000 1.392145 0.000000 1.402282 2.288330 0.000000 1.387868 2.283566 2.274679 0.000000 1.492831 2.334350 2.376557 2.344809 0.000000 2.152046 3.249018 2.567943 2.808131 1.034766 0.000000 2.194601 2.506262 2.957140 3.264399 1.062116 1.704154 0.000000 4.786333 5.456853 4.359564 5.874974 3.950023 3.387419 3.635022 0.000000 4.619020 4.846867 3.420723 5.683987 5.111247 5.074029 5.094662 4.212394 0.000000 3.814156 3.330046 3.202814 5.000586 4.490128 4.941391 4.256501 5.000637 2.420526 0.000000 3.454554 3.348294 4.079219 4.597539 2.468728 2.951297 1.407691 3.665987 5.459334 4.422646 0.000000 3.966305 4.055076 4.323279 5.158227 2.900456 3.070712 1.933534 2.859871 5.225943 4.565288 0.983185 0.000000 3.451922 4.654443 3.428731 3.913931 2.520880 1.486654 3.012969 2.989122 5.357474 5.833659 3.990834 3.778502 0.000000 3.560785 4.889619 3.364292 3.770218 2.977482 2.007868 3.679311 3.645874 5.417357 6.081954 4.795912 4.647521 0.963531 0.000000 3.569005 3.131303 4.087769 4.811603 2.963555 3.577039 1.965857 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2.999174 0.000000 5.129618 4.708420 4.987626 6.519043 4.816956 5.099840 4.010130 3.823440 3.945553 2.885965 3.208910 2.961689 5.786944 6.424111 2.538802 5.195297 3.235403 3.762459 4.334456 3.794829 3.219802 3.712303 1.857171 2.573861 2.161988 0.977429 0.000000 4.761507 4.684534 4.233451 6.133808 4.557059 4.599558 3.998940 2.977818 2.549708 2.453535 3.685914 3.308224 5.011089 5.510257 3.287876 4.283820 1.908885 2.654424 3.212548 2.502198 3.200291 3.659515 3.053266 3.906252 2.962341 0.974682 1.537085 0.000000 5.308527 5.558568 5.308221 6.522358 4.260348 4.048819 3.515087 1.832484 4.866182 4.911158 2.777340 1.807838 4.150842 5.007805 3.086421 3.529897 4.049677 4.355380 2.788331 3.026826 5.442018 5.502315 4.055927 4.814767 4.557288 2.720822 3.019770 2.982278 0.000000 6.222058 6.437713 6.268315 7.408686 5.105210 4.881678 4.328325 2.520975 5.715130 5.769191 3.429843 2.466252 4.888544 5.769280 3.734846 4.284829 4.940327 5.300939 3.497265 3.846851 6.273298 6.377353 4.625765 5.271287 5.244694 3.266517 3.571053 3.712725 0.965072 0.000000 5.347659 5.431372 5.217988 6.657776 4.525645 4.430603 3.747491 2.141631 4.339602 4.275597 2.956088 2.122307 4.662787 5.438869 2.947118 3.966242 3.560349 4.030218 2.968828 2.913190 4.829198 5.042668 3.485817 4.251079 3.943617 1.755617 2.150382 2.158568 0.988343 1.566068 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:2.24,-.3299,-.1633;1.8626,-1.6536,-.4547;1.8952,-.0219,1.1787;3.613,-.1537,-.3345;1.5101,.5742,-1.0931;1.3958,1.5367,-.7497;.6024,.2363,-1.4722;-1.7702,2.4256,.257;-.7049,.0552,3.1145;-.5038,-1.9261,1.6462;-.6831,-.1493,-2.1057;-1.364,.5137,-1.8579;1.1711,2.9491,-.2309;1.8531,3.1607,.4198;-1.0283,-1.0028,-1.7613;.3197,2.8961,.2776;-.7261,.0548,2.1486;.2045,.0848,1.8638;-1.2036,2.6576,1.0209;-1.1022,1.8124,1.499;-.1999,-2.7401,1.2088;.6246,-2.4728,.7722;-1.7916,-2.4203,-.9898;-2.0732,-3.2239,-1.4433;-1.2237,-2.701,-.2348;-3.0969,-.5191,.617;-2.8025,-1.2494,.0379;-2.3257,-.3479,1.1879;-2.6382,1.5449,-1.0954;-3.4021,1.8752,-1.584;-2.9703,.8243,-.5061; 0.5345225 0.4153540 0.3291063 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. 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -2.91627719e+00 7.82699072e-01 1.26007521e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.004061575 0.001865205 0.006243231 0.009379334 0.002037210 0.003503779 -0.002477290 0.008452396 -0.005329318 -0.002573949 -0.009265295 -0.003996833 -0.001628681 0.000093710 0.000582055 0.004509091 -0.001235541 0.000299898 -0.000532963 -0.002361756 -0.003423841 0.000935258 0.000415371 0.002229319 -0.000280816 0.001713337 -0.002588384 -0.002831631 0.002217365 -0.001059749 0.000682883 0.000310728 0.002478511 -0.001034852 0.001170397 0.000301934 -0.002075937 -0.000289061 0.001119454 -0.001210481 -0.001414774 -0.002336109 0.001304826 0.000835709 0.000016159 -0.000492465 0.000495764 0.000043614 0.002213422 0.002623081 0.003929972 -0.002348041 -0.005573467 0.000022355 -0.002680416 -0.000033288 -0.000118081 0.002774380 0.001145197 -0.003166973 0.002480459 0.001468438 0.000377577 -0.000939074 -0.004967615 -0.000466638 -0.002036800 0.000946368 0.000642034 0.002170693 -0.000061746 0.001912755 0.000957459 0.000088305 -0.000831236 -0.000421147 0.002325011 0.001173132 0.002291002 -0.002162361 0.001287095 -0.000233349 -0.001128337 -0.005058940 -0.000762137 -0.001339261 -0.000352414 -0.001485737 0.000925126 0.002158261 0.000408535 0.000703783 0.000407382 0.009379334 0.002690135 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04350255328 -1013.04350340407 -0.000000850790 -1013.04350340092 0.000000003151 -1013.04350341464 -0.000000013720 -1013.04350341479 -0.000000000157 -1013.04350341479 0.000000000002 -1013.04350341 6 1.009737096926e+03 -4.596945604241e+03 1.475579169838e+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) PT70297.900S Fri Sep 30 01:39:38 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 1.010222 -0.464924 -0.434245 -0.417691 -0.992504 0.581025 0.612997 0.385718 0.335910 0.380285 -0.782653 0.407255 -0.762590 0.323051 0.421138 0.443282 -0.657924 0.322626 -0.660018 0.294690 -0.666174 0.311206 -0.766449 0.349935 0.405292 -0.668309 0.345196 0.351981 -0.776258 0.348517 0.419412 -0.00000 -24.65722 -24.65649 -24.64828 -19.16229 -19.14299 -19.13467 -19.13165 -19.13087 -19.12858 -19.12831 -19.11998 -19.11975 -6.87312 -1.21183 -1.16967 -1.16449 -1.06310 -1.03455 -1.02815 -1.02434 -1.02186 -1.01201 -1.01036 -1.00360 -0.99873 -0.59768 -0.58297 -0.55625 -0.54800 -0.54274 -0.54239 -0.53789 -0.53344 -0.53072 -0.52838 -0.52300 -0.51280 -0.50309 -0.44942 -0.44149 -0.43250 -0.42753 -0.42283 -0.41731 -0.41097 -0.40414 -0.39877 -0.39683 -0.39493 -0.38964 -0.37933 -0.37517 -0.36947 -0.33772 -0.33671 -0.33213 -0.33171 -0.32855 -0.32705 -0.32093 -0.32079 -0.00589 0.02107 0.02499 0.03049 0.05339 0.06170 0.06715 0.08386 0.08936 0.10460 0.11019 0.11901 0.11988 0.12850 0.13253 0.13606 0.14190 0.15080 0.16240 0.16636 0.17022 0.17830 0.18498 0.18679 0.19080 0.19751 0.19923 0.20236 0.21058 0.21368 0.21772 0.22480 0.22771 0.23391 0.24003 0.24523 0.24823 0.25101 0.25596 0.25986 0.26264 0.26856 0.27133 0.27347 0.27717 0.28023 0.28545 0.29060 0.29600 0.29916 0.30546 0.30990 0.31789 0.32266 0.33013 0.33471 0.34365 0.34916 0.35539 0.36855 0.37613 0.38999 0.39725 0.40410 0.43219 0.44599 0.45763 0.46940 0.47526 0.48641 0.49628 0.50211 0.51642 0.52892 0.53356 0.54431 0.54915 0.56259 0.56858 0.57283 0.57603 0.58091 0.58681 0.60574 0.60941 0.61508 0.63494 0.63798 0.64546 0.66119 0.67319 0.68126 0.69729 0.70748 0.73426 0.78247 0.93483 0.94280 0.95598 0.95674 0.97093 0.98128 0.99145 1.00039 1.00176 1.01142 1.01439 1.02248 1.04166 1.05591 1.06036 1.06429 1.07680 1.08356 1.09221 1.09252 1.09554 1.10927 1.12209 1.12494 1.13291 1.14322 1.16054 1.17547 1.18435 1.24932 1.25864 1.26924 1.27602 1.28634 1.29383 1.29852 1.31599 1.32174 1.32240 1.33094 1.34078 1.35105 1.35515 1.36800 1.37796 1.38771 1.39202 1.40043 1.40565 1.41380 1.42227 1.42771 1.43313 1.45200 1.46235 1.47349 1.47831 1.49519 1.50090 1.51221 1.51743 1.52185 1.55365 1.56509 1.57142 1.59254 1.59582 1.62241 1.63040 1.64082 1.65328 1.66522 1.68387 1.70614 1.73125 1.73899 1.74442 1.75230 1.76515 1.78261 1.79482 1.81549 1.85229 1.86873 1.88988 1.97865 2.00634 2.01383 2.03250 2.04131 2.05308 2.05989 2.11100 2.15977 2.19123 2.20325 2.23795 2.25908 2.28436 2.30444 2.31539 2.34372 2.35639 2.36215 2.38049 2.40475 2.42062 2.43286 2.46121 2.47364 2.54261 2.56562 2.62384 2.65776 2.66120 2.68391 2.70475 2.72314 2.73253 2.74283 2.77579 2.78394 2.80648 2.81016 2.82965 2.86037 2.88970 2.91046 3.06707 3.08514 3.08833 3.09183 3.10738 3.11353 3.11606 3.12411 3.13402 3.14387 3.15154 3.16721 3.16962 3.17962 3.18910 3.21110 3.22828 3.27665 3.30492 3.30949 3.31047 3.32802 3.33637 3.36186 3.37049 3.38666 3.47671 3.63052 3.67948 3.68638 3.71155 3.71841 3.74268 3.74731 3.76950 3.78125 3.79550 3.80328 3.80871 3.82598 3.83299 3.84795 3.87983 3.88750 3.92244 3.92389 3.92986 3.93219 3.93538 3.95169 3.95205 3.96144 3.96857 3.97003 4.08636 4.23383 4.24592 4.37644 4.64386 4.64881 5.00131 5.01693 5.02163 5.03048 5.03858 5.04486 5.05093 5.08825 5.09890 5.36873 5.38643 5.41015 5.41186 5.45629 5.46690 5.47753 5.51370 5.57414 5.65096 5.65831 5.66089 5.67492 5.68133 5.70540 5.74635 5.77684 5.80307 6.31194 6.32813 6.34145 6.39640 6.42504 6.44917 6.48434 6.60425 6.65762 14.55392 49.88258 49.90848 49.91134 49.91500 49.92832 49.94102 49.94647 49.95305 49.98456 66.82720 66.83448 66.85506 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 1.002265 -0.459254 -0.423608 -0.394353 -0.936812 0.574521 0.593329 0.353162 0.331143 0.348941 -0.764139 0.391150 -0.748938 0.322359 0.410942 0.430569 -0.660847 0.322585 -0.697871 0.352199 -0.665859 0.325373 -0.773222 0.364858 0.392683 -0.697512 0.357000 0.358999 -0.757483 0.355288 0.392530 -0.00000 -2.71308263e+00 1.93971754e-01 8.97442473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8960 0.4930 2.2811 7.2802 -98.0178 -86.4505 -76.7209 8.4815 14.3075 5.9893 -10.9547 0.6126 10.3421 8.4815 14.3075 5.9893 -69.9883 -38.7736 55.5901 -8.6780 28.6874 -32.4826 -17.3800 0.0309 -35.2382 10.2767 -2201.2786 -1569.2650 -661.6210 -43.1848 199.7290 138.3577 124.4185 0.3980 13.4485 -466.4003 -424.4264 -387.9448 -10.7557 124.9478 3.0452 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0435034 3.21E-9 2.385E-5 0.4453618,-13.6953935,13.2500317,3.1123156,6.6323587,-0.4867646 C01 [X(B1F3H18O9)] -0.1116329 2.8267479 0.4481959 -0.000000773 0.000103150 -0.000027974 -0.000016648 -0.000008172 -0.000016724 -0.000006863 -0.000017984 0.000029208 -0.000015150 -0.000051064 -0.000030501 -0.000011237 -0.000004158 -0.000027475 -0.000013689 0.000001434 0.000009879 0.000013548 0.000012229 0.000036305 0.000004419 0.000013640 0.000002865 -0.000021963 -0.000014681 -0.000018947 0.000004540 -0.000011332 0.000007917 -0.000013634 -0.000018107 -0.000061886 0.000020063 -0.000015589 0.000020882 0.000020890 0.000002963 0.000033280 -0.000013900 0.000020374 -0.000006991 -0.000002750 -0.000007888 0.000011986 -0.000021922 -0.000013612 0.000003708 -0.000005567 0.000038283 0.000056969 -0.000001696 -0.000003678 -0.000038840 -0.000017965 -0.000003627 0.000029697 0.000017214 0.000026168 0.000005186 -0.000019739 0.000005780 -0.000017933 -0.000002536 -0.000009623 -0.000023073 0.000040040 -0.000012440 -0.000045970 0.000009909 -0.000022573 -0.000007606 -0.000012241 0.000001686 0.000025383 -0.000002402 0.000010657 0.000026590 0.000011656 0.000028720 -0.000004526 0.000012439 -0.000033705 -0.000009186 0.000058876 -0.000015521 0.000020906 0.000002322 -0.000007173 0.000012784 -0.000015242 0.000005844 0.000004085 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:.3065,-2.0246,-.8373;1.6287,-1.8655,-.3832;.045,-1.0922,-1.875;.097,-3.3164,-1.3198;-.6091,-1.7751,.3091;-1.5586,-1.4854,.0409;-.2638,-1.1543,1.0687;-2.3521,1.8157,.5891;.0782,2.1075,-2.3987;2.0112,1.1916,-1.1552;.1297,-.3165,2.2289;-.5117,.4228,2.3112;-2.9503,-1.0027,-.3394;-3.1568,-1.3024,-1.2343;.9998,.1211,2.096;-2.865,-.0151,-.3983;.0508,1.6826,-1.5315;-.0067,.7266,-1.7072;-2.5735,1.6711,-.3535;-1.7169,1.7738,-.8107;2.8056,.695,-.8933;2.5087,-.2289,-.8894;2.4547,1.108,1.7855;3.2504,1.1241,2.3309;2.7455,.9419,.8586;.6286,3.0652,.9282;1.3353,2.5147,1.319;.4582,2.6484,.0638;-1.4936,1.9369,2.2035;-1.8222,2.401,2.9832;-.7494,2.4796,1.845; Gaussian 16 GINC-CIBELES2-098 LAMSABHI Optimization 9Agua-BF3 CONF83 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3065,-2.0246,-.8373;1.6287,-1.8655,-.3832;.045,-1.0922,-1.875;.097,-3.3164,-1.3198;-.6091,-1.7751,.3091;-1.5586,-1.4854,.0409;-.2638,-1.1543,1.0687;-2.3521,1.8157,.5891;.0782,2.1075,-2.3987;2.0112,1.1916,-1.1552;.1297,-.3165,2.2289;-.5117,.4228,2.3112;-2.9503,-1.0027,-.3394;-3.1568,-1.3024,-1.2343;.9998,.1211,2.096;-2.865,-.0151,-.3983;.0508,1.6826,-1.5315;-.0067,.7266,-1.7072;-2.5735,1.6711,-.3535;-1.7169,1.7738,-.8107;2.8056,.695,-.8933;2.5087,-.2289,-.8894;2.4547,1.108,1.7855;3.2504,1.1241,2.3309;2.7455,.9419,.8586;.6286,3.0652,.9282;1.3353,2.5147,1.319;.4582,2.6484,.0638;-1.4936,1.9369,2.2035;-1.8222,2.401,2.9832;-.7494,2.4796,1.845; Optimization 9Agua-BF3 CONF83 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF83/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 17 21 12 15 29 14 16 23 19 18 28 20 22 25 24 25 27 27 28 31 30 31 1.407 1.4194 1.3948 1.4882 1.0283 1.0401 1.5214 1.4841 0.979 1.8325 0.9661 2.0557 0.9728 0.9822 0.983 1.8078 0.9661 0.993 1.7852 1.7117 0.9737 1.9089 0.9763 0.9705 1.7703 0.9648 0.9855 1.8572 0.9774 0.9747 1.7556 0.9651 0.9883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 10 10 18 8 8 16 10 10 22 15 15 15 24 24 25 27 27 28 23 17 8 8 8 12 12 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 10 18 28 18 28 28 16 20 20 22 25 25 24 25 27 25 27 27 28 31 31 26 26 12 30 31 30 31 31 109.5628 110.9485 108.0946 109.1338 109.8573 109.2292 114.4879 117.2852 109.1957 108.5019 112.3499 104.7278 109.1885 104.5808 105.7847 104.0215 105.7534 121.4419 81.6487 76.366 131.3093 102.0796 103.7091 103.9322 103.7246 99.642 96.8003 125.6621 108.111 88.3526 106.9225 128.7846 93.9762 103.8857 99.8411 100.5604 164.3382 174.2007 104.5698 125.7398 93.9856 122.6541 94.1577 106.5809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 19 17 11 11 13 21 26 5 5 19 17 11 11 13 21 26 6 7 8 10 12 15 16 25 31 6 7 8 10 12 15 16 25 31 13 11 29 21 29 23 19 23 29 13 11 29 21 29 23 19 23 29 9 8 1 1 3 1 2 1 1 9 8 1 1 3 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.5755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6998 167.1891 162.1023 172.7169 181.1276 175.1426 170.5281 164.6112 181.6526 174.723 171.2518 183.2667 189.4584 171.9417 185.0863 193.2578 181.9769 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 12 12 12 7 7 7 15 15 15 6 6 14 14 9 9 18 18 28 28 16 16 16 20 20 20 9 10 18 10 10 10 22 22 22 15 24 25 28 31 27 31 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 17 17 17 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 23 23 23 23 23 23 29 29 29 29 29 29 19 19 19 19 21 21 21 21 21 21 29 29 29 29 29 29 28 28 28 23 23 23 23 23 23 27 27 27 27 27 28 28 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 24 25 27 24 25 27 8 30 31 8 30 31 8 20 8 20 22 25 22 25 22 25 12 30 31 12 30 31 26 26 26 15 24 27 15 24 27 26 26 26 23 23 17 17 8 12 30 8 12 30 156.1607 26.2596 36.6534 -93.2477 -83.0204 147.0785 122.152 6.005 -11.5545 -127.7015 24.7175 -87.947 157.7196 45.0551 -126.3665 3.5665 96.3192 118.5001 -111.5669 -18.8143 -9.3151 145.549 -103.5268 107.528 -97.6079 13.3163 -63.4043 43.3627 -178.3743 -71.6072 -116.2767 146.5969 -13.7991 -110.9255 124.2721 27.1457 37.6329 -115.2177 131.9865 -67.4775 139.672 26.8762 167.2425 -94.4828 -28.8211 68.898 -151.2873 -18.8121 -35.4361 104.3786 -123.1463 -47.9718 175.5499 60.0716 -30.0121 73.5496 68.9192 -34.0944 -131.5704 -26.9226 98.4633 -26.5851 78.0628 -156.5513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00003 0.00033 0.00069 0.00130 0.00151 0.00164 0.00189 0.00212 0.00264 0.00282 0.00378 0.00414 0.00454 0.00484 0.00531 0.00571 0.00646 0.00700 0.00739 0.00819 0.00912 0.00940 0.00969 0.01010 0.01079 0.01114 0.01183 0.01220 0.01294 0.01319 0.01426 0.01458 0.01538 0.01622 0.01637 0.01726 0.01875 0.01887 0.02104 0.02188 0.02324 0.02482 0.02796 0.02910 0.03226 0.03787 0.04032 0.04638 0.04965 0.05099 0.05468 0.05662 0.05977 0.06431 0.06716 0.07381 0.08779 0.09713 0.10077 0.11720 0.14714 0.17978 0.18897 0.24114 0.27686 0.29033 0.32164 0.33952 0.35159 0.39458 0.39541 0.42310 0.42918 0.43314 0.45056 0.45312 0.46403 0.47186 0.48218 0.48699 0.50035 0.50116 0.52372 0.52499 0.52713 0.52818 1.13059 Angle between quadratic step and forces= 85.20 degrees. 1 2 3 0.00169994 0.00003128 0.00000000 0.00003625 0.00000568 0.00000568 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.65878 2.68227 2.63576 2.81223 1.94317 1.96543 2.87501 2.80459 1.84995 3.46289 1.82559 3.88474 1.83823 1.85608 1.85763 3.41632 1.82565 1.87659 3.37360 3.23472 1.84007 3.60727 1.84502 1.83391 3.34531 1.82325 1.86239 3.50955 1.84707 1.84188 3.31764 1.82372 1.86770 1.91223 1.93642 1.88661 1.90474 1.91737 1.90641 1.99819 2.04701 1.90583 1.89372 1.96088 1.82784 1.90570 1.82528 1.84629 1.81552 1.84575 2.11956 1.42504 1.33284 2.29178 1.78163 1.81006 1.81396 1.81034 1.73908 1.68948 2.19322 1.88689 1.54204 1.86615 2.24772 1.64019 1.81315 1.74256 1.75511 2.86824 3.04038 1.82509 2.19457 1.64036 2.14072 1.64336 1.86019 3.11673 3.13635 2.91800 2.82922 3.01448 3.16127 3.05682 2.97628 2.87301 3.17044 3.04949 2.98891 3.19861 3.30667 3.00095 3.23036 3.37298 3.17610 2.72552 0.45832 0.63972 -1.62748 -1.44898 2.56700 2.13195 0.10481 -0.20166 -2.22881 0.43140 -1.53496 2.75273 0.78636 -2.20551 0.06225 1.68109 2.06822 -1.94721 -0.32837 -0.16258 2.54031 -1.80688 1.87672 -1.70358 0.23241 -1.10661 0.75682 -3.11322 -1.24978 -2.02941 2.55860 -0.24084 -1.93602 2.16896 0.47378 0.65682 -2.01093 2.30360 -1.17770 2.43774 0.46908 2.91893 -1.64904 -0.50302 1.20250 -2.64046 -0.32833 -0.61848 1.82175 -2.14931 -0.83727 3.06392 1.04845 -0.52381 1.28368 1.20287 -0.59506 -2.29634 -0.46989 1.71851 -0.46400 1.36245 -2.73234 -0.00001 -0.00004 0.00006 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -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 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0.00183 0.00015 -0.00035 -0.00010 0.00006 0.00101 -0.00046 0.00042 -0.00047 0.00102 -0.00094 0.00004 -0.00012 -0.00009 -0.00012 0.00075 0.00015 -0.00026 -0.00035 -0.00083 0.00174 0.00164 0.00154 0.00144 0.00151 0.00141 0.00025 -0.00115 0.00016 -0.00123 -0.00083 -0.00053 -0.00074 -0.00044 0.00880 0.00041 0.00089 0.00689 -0.00149 -0.00101 0.00035 -0.00232 -0.00019 0.00198 -0.00068 0.00145 0.00001 0.00002 0.00015 0.00017 0.00030 -0.00106 -0.00034 -0.00170 0.00125 -0.00012 -0.00024 0.00116 0.00165 -0.00088 0.00052 0.00101 -0.03222 -0.03095 -0.03313 -0.00032 -0.00952 -0.00184 -0.00057 -0.00977 -0.00209 0.00386 0.00372 0.00105 -0.00159 -0.00199 0.03277 0.03263 -0.00286 -0.00378 -0.00038 -0.00295 -0.00387 -0.00047 2.65879 2.68206 2.63609 2.81206 1.94304 1.96603 2.87531 2.80240 1.84995 3.46321 1.82563 3.88469 1.83818 1.85607 1.85774 3.41538 1.82568 1.87650 3.37317 3.23553 1.84013 3.60673 1.84507 1.83392 3.34513 1.82325 1.86231 3.51396 1.84685 1.84198 3.31877 1.82372 1.86757 1.91230 1.93624 1.88663 1.90470 1.91755 1.90637 1.99818 2.04724 1.90575 1.89483 1.96217 1.82776 1.90583 1.82517 1.84608 1.81702 1.84537 2.11898 1.42467 1.33181 2.29258 1.78199 1.80986 1.81457 1.81042 1.73885 1.69073 2.18881 1.88400 1.54335 1.86595 2.25430 1.64008 1.81315 1.74280 1.75466 2.86391 3.04219 1.82422 2.19204 1.64054 2.14302 1.64519 1.86034 3.11638 3.13625 2.91806 2.83022 3.01402 3.16170 3.05634 2.97729 2.87206 3.17047 3.04938 2.98882 3.19849 3.30743 3.00110 3.23011 3.37264 3.17527 2.72726 0.45995 0.64126 -1.62604 -1.44747 2.56841 2.13220 0.10366 -0.20151 -2.23005 0.43057 -1.53549 2.75199 0.78592 -2.19672 0.06266 1.68198 2.07511 -1.94870 -0.32938 -0.16223 2.53799 -1.80707 1.87870 -1.70426 0.23386 -1.10661 0.75685 -3.11307 -1.24962 -2.02911 2.55753 -0.24118 -1.93772 2.17021 0.47367 0.65658 -2.00977 2.30525 -1.17859 2.43825 0.47008 2.88671 -1.67999 -0.53616 1.20218 -2.64998 -0.33017 -0.61904 1.81198 -2.15140 -0.83341 3.06764 1.04949 -0.52540 1.28169 1.23563 -0.56243 -2.29920 -0.47367 1.71813 -0.46695 1.35858 -2.73280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000012 0.011159 0.001724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.798359e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.6092140120 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) -0.0351974313 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.406964 0.000000 1.419394 2.309026 0.000000 1.394786 2.308293 2.293019 0.000000 1.488171 2.344102 2.379986 2.351026 0.000000 2.130869 3.237705 2.529188 2.818749 1.028283 0.000000 2.171508 2.488991 2.960524 3.241889 1.040059 1.685932 0.000000 4.883782 5.508492 4.502700 5.998438 4.001368 3.439116 3.662282 0.000000 4.423181 4.717093 3.242464 5.530195 4.783204 4.641061 4.772748 3.862459 0.000000 3.653862 3.176162 3.098353 4.900283 4.220303 4.619482 3.952738 4.740295 2.474184 0.000000 3.514255 3.386588 4.177400 4.646859 2.521687 3.000551 1.484124 3.659861 5.224242 4.155240 0.000000 4.070882 4.132414 4.486581 5.247505 2.974719 3.145024 2.022991 2.879760 5.036750 4.355585 0.982194 0.000000 3.449534 4.659761 3.367187 3.949809 2.549226 1.521388 3.036969 3.027100 4.804761 5.486020 4.068534 3.873573 0.000000 3.560072 4.893102 3.272066 3.827687 3.016025 2.052835 3.700738 3.700718 4.842421 5.738870 4.875085 4.748025 0.966091 0.000000 3.699779 3.238503 4.260558 4.929353 3.062204 3.653631 2.068449 4.046974 4.999704 3.569112 0.983015 1.556259 4.774642 5.513129 0.000000 3.780133 4.859733 3.436387 4.530078 2.947411 2.015302 3.196268 2.142370 4.143544 5.079896 3.995075 3.615386 0.993049 1.562505 4.601774 0.000000 3.780351 4.049407 2.796043 5.003727 3.972296 3.885699 3.861115 3.207579 0.966061 2.055717 4.259478 4.082839 4.199801 4.391768 4.061726 3.559161 0.000000 2.902439 3.338636 1.827294 4.062858 3.269084 3.218257 3.362981 3.458377 1.546674 2.143047 4.074227 4.061362 3.677805 3.776796 3.980418 3.230018 0.973725 0.000000 4.710275 5.492375 4.099673 5.739386 4.021710 3.338982 3.916634 0.978954 3.377093 4.678832 4.233894 3.592974 2.700221 3.155637 4.601142 1.711738 2.876531 3.051724 0.000000 4.303863 4.961895 3.528655 5.427719 3.882805 3.372333 3.770625 1.537734 2.419844 3.788980 4.125311 3.608848 3.074447 3.422888 4.308220 2.165196 1.911182 2.196671 0.976343 0.000000 3.693879 2.863845 3.432030 4.858951 4.382603 4.967154 4.085403 5.482302 3.420504 0.972752 4.234589 4.620278 6.026546 6.297343 3.539201 5.736224 2.995291 2.927842 5.493481 4.650140 0.000000 2.841972 1.925918 2.790452 3.941296 3.680721 4.357396 3.518140 5.476718 3.693793 1.528396 3.923163 4.448732 5.540949 5.776661 3.363287 5.400301 3.179287 2.812300 5.452137 4.676883 0.970464 0.000000 4.615917 3.771888 4.903759 5.897170 4.458577 5.086755 3.608579 5.003736 4.914640 2.975068 2.762527 3.089487 6.179308 6.813091 1.785234 5.859057 4.136579 4.289816 5.493097 4.958370 2.733071 2.990892 0.000000 5.349584 4.351320 5.733795 6.556626 5.233439 5.931205 4.374203 5.907623 5.779143 3.700374 3.438705 3.826885 7.078285 7.723406 2.475139 6.792895 5.046535 5.203137 6.435980 5.913164 3.282917 3.570892 0.964822 0.000000 4.198178 3.266608 4.347775 5.467425 4.351714 5.008509 3.673414 5.179017 4.368432 2.157990 3.209956 3.603960 6.136684 6.652437 2.291765 5.828631 3.677377 3.768867 5.503852 4.836533 1.770261 2.117185 0.985533 1.567069 0.000000 5.396985 5.199257 5.048115 6.786874 5.034318 5.126294 4.315155 3.249736 3.505529 3.124563 3.657430 3.192949 5.564454 6.171098 3.188966 4.842791 2.880263 3.580281 3.720135 3.192642 3.698057 4.206006 2.810723 3.550931 2.999174 0.000000 5.129618 4.708420 4.987626 6.519043 4.816956 5.099840 4.010130 3.823440 3.945553 2.885965 3.208910 2.961689 5.786944 6.424111 2.538802 5.195297 3.235403 3.762459 4.334456 3.794829 3.219802 3.712303 1.857171 2.573861 2.161988 0.977429 0.000000 4.761507 4.684534 4.233451 6.133808 4.557059 4.599558 3.998940 2.977818 2.549708 2.453535 3.685914 3.308224 5.011089 5.510257 3.287876 4.283820 1.908885 2.654424 3.212548 2.502198 3.200291 3.659515 3.053266 3.906252 2.962341 0.974682 1.537085 0.000000 5.308527 5.558568 5.308221 6.522358 4.260348 4.048819 3.515087 1.832484 4.866182 4.911158 2.777340 1.807838 4.150842 5.007805 3.086421 3.529897 4.049677 4.355380 2.788331 3.026826 5.442018 5.502315 4.055927 4.814767 4.557288 2.720822 3.019770 2.982278 0.000000 6.222058 6.437713 6.268315 7.408686 5.105210 4.881678 4.328325 2.520975 5.715130 5.769191 3.429843 2.466252 4.888544 5.769280 3.734846 4.284829 4.940327 5.300939 3.497265 3.846851 6.273298 6.377353 4.625765 5.271287 5.244694 3.266517 3.571053 3.712725 0.965072 0.000000 5.347659 5.431372 5.217988 6.657776 4.525645 4.430603 3.747491 2.141631 4.339602 4.275597 2.956088 2.122307 4.662787 5.438869 2.947118 3.966242 3.560349 4.030218 2.968828 2.913190 4.829198 5.042668 3.485817 4.251079 3.943617 1.755617 2.150382 2.158568 0.988343 1.566068 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:2.24,-.3299,-.1633;1.8626,-1.6536,-.4547;1.8952,-.0219,1.1787;3.613,-.1537,-.3345;1.5101,.5742,-1.0931;1.3958,1.5367,-.7497;.6024,.2363,-1.4722;-1.7702,2.4256,.257;-.7049,.0552,3.1145;-.5038,-1.9261,1.6462;-.6831,-.1493,-2.1057;-1.364,.5137,-1.8579;1.1711,2.9491,-.2309;1.8531,3.1607,.4198;-1.0283,-1.0028,-1.7613;.3197,2.8961,.2776;-.7261,.0548,2.1486;.2045,.0848,1.8638;-1.2036,2.6576,1.0209;-1.1022,1.8124,1.499;-.1999,-2.7401,1.2088;.6246,-2.4728,.7722;-1.7916,-2.4203,-.9898;-2.0732,-3.2239,-1.4433;-1.2237,-2.701,-.2348;-3.0969,-.5191,.617;-2.8025,-1.2494,.0379;-2.3257,-.3479,1.1879;-2.6382,1.5449,-1.0954;-3.4021,1.8752,-1.584;-2.9703,.8243,-.5061; 0.5345225 0.4153540 0.3291063 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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04350341481 -1013.04350341 1 1.009737093172e+03 -4.596945587037e+03 1.475579156388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.40D+01 1.39D+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= 1.79D+00 1.55D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 5.69D-02 2.28D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.57D-04 8.53D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.72D-07 3.76D-05. 62 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.34D-10 1.22D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 3.16D-13 3.43D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 3.37D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 536 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.027 0.768 118.439 1.512 1.912 113.278 110.918 0.859 110.545 1.724 2.256 106.883 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11376.400S Fri Sep 30 02:04:53 2022 -24.65722 -24.65649 -24.64828 -19.16229 -19.14299 -19.13467 -19.13165 -19.13087 -19.12858 -19.12831 -19.11998 -19.11975 -6.87312 -1.21183 -1.16967 -1.16449 -1.06310 -1.03455 -1.02815 -1.02434 -1.02186 -1.01201 -1.01036 -1.00360 -0.99873 -0.59768 -0.58297 -0.55625 -0.54800 -0.54274 -0.54239 -0.53789 -0.53344 -0.53072 -0.52838 -0.52300 -0.51280 -0.50309 -0.44942 -0.44149 -0.43250 -0.42753 -0.42283 -0.41731 -0.41097 -0.40414 -0.39877 -0.39683 -0.39493 -0.38964 -0.37933 -0.37517 -0.36947 -0.33772 -0.33671 -0.33213 -0.33171 -0.32855 -0.32705 -0.32093 -0.32079 -0.00589 0.02107 0.02499 0.03049 0.05339 0.06170 0.06715 0.08386 0.08936 0.10460 0.11019 0.11901 0.11988 0.12850 0.13253 0.13606 0.14190 0.15080 0.16240 0.16636 0.17022 0.17830 0.18498 0.18679 0.19080 0.19751 0.19923 0.20236 0.21058 0.21368 0.21772 0.22480 0.22771 0.23391 0.24003 0.24523 0.24823 0.25101 0.25596 0.25986 0.26264 0.26856 0.27133 0.27347 0.27717 0.28023 0.28545 0.29060 0.29600 0.29916 0.30546 0.30990 0.31789 0.32266 0.33013 0.33471 0.34365 0.34916 0.35539 0.36855 0.37613 0.38999 0.39725 0.40410 0.43219 0.44599 0.45763 0.46940 0.47526 0.48641 0.49628 0.50211 0.51642 0.52892 0.53356 0.54431 0.54915 0.56259 0.56858 0.57283 0.57603 0.58091 0.58681 0.60574 0.60941 0.61508 0.63494 0.63798 0.64546 0.66119 0.67319 0.68126 0.69729 0.70748 0.73426 0.78247 0.93483 0.94280 0.95598 0.95674 0.97093 0.98128 0.99145 1.00039 1.00176 1.01142 1.01439 1.02248 1.04166 1.05591 1.06036 1.06429 1.07680 1.08356 1.09221 1.09252 1.09554 1.10927 1.12209 1.12494 1.13291 1.14322 1.16054 1.17547 1.18435 1.24932 1.25864 1.26924 1.27602 1.28634 1.29383 1.29852 1.31599 1.32174 1.32240 1.33094 1.34078 1.35105 1.35515 1.36800 1.37796 1.38771 1.39202 1.40043 1.40565 1.41380 1.42227 1.42771 1.43313 1.45200 1.46235 1.47349 1.47831 1.49519 1.50090 1.51221 1.51743 1.52185 1.55365 1.56509 1.57142 1.59254 1.59582 1.62241 1.63040 1.64082 1.65328 1.66522 1.68387 1.70614 1.73125 1.73899 1.74442 1.75230 1.76515 1.78261 1.79482 1.81549 1.85229 1.86873 1.88988 1.97865 2.00634 2.01383 2.03250 2.04131 2.05308 2.05989 2.11100 2.15977 2.19123 2.20325 2.23795 2.25908 2.28436 2.30444 2.31539 2.34372 2.35639 2.36215 2.38049 2.40475 2.42062 2.43286 2.46121 2.47364 2.54261 2.56562 2.62384 2.65776 2.66120 2.68391 2.70475 2.72314 2.73253 2.74283 2.77579 2.78394 2.80648 2.81016 2.82965 2.86037 2.88970 2.91046 3.06707 3.08514 3.08833 3.09183 3.10738 3.11353 3.11606 3.12411 3.13402 3.14387 3.15154 3.16721 3.16962 3.17962 3.18910 3.21110 3.22828 3.27665 3.30492 3.30949 3.31047 3.32802 3.33637 3.36186 3.37049 3.38666 3.47671 3.63052 3.67948 3.68638 3.71155 3.71841 3.74268 3.74731 3.76950 3.78125 3.79550 3.80328 3.80871 3.82598 3.83299 3.84795 3.87983 3.88750 3.92244 3.92389 3.92986 3.93219 3.93538 3.95169 3.95205 3.96144 3.96857 3.97003 4.08636 4.23383 4.24592 4.37644 4.64386 4.64881 5.00131 5.01693 5.02163 5.03048 5.03858 5.04486 5.05093 5.08825 5.09890 5.36873 5.38643 5.41015 5.41186 5.45629 5.46690 5.47753 5.51370 5.57414 5.65096 5.65831 5.66089 5.67492 5.68133 5.70540 5.74635 5.77684 5.80307 6.31194 6.32813 6.34145 6.39640 6.42504 6.44917 6.48434 6.60425 6.65762 14.55392 49.88258 49.90848 49.91134 49.91500 49.92832 49.94102 49.94647 49.95305 49.98456 66.82720 66.83448 66.85506 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 1.002265 -0.459254 -0.423608 -0.394353 -0.936811 0.574521 0.593329 0.353162 0.331143 0.348941 -0.764139 0.391150 -0.748938 0.322359 0.410942 0.430569 -0.660847 0.322585 -0.697871 0.352199 -0.665859 0.325373 -0.773222 0.364858 0.392683 -0.697512 0.357000 0.358999 -0.757483 0.355288 0.392530 -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 1.002265 -0.459254 -0.423608 -0.394353 0.231038 0.037954 0.003991 -0.007120 0.007491 0.008455 -0.015680 0.018486 -0.009664 0.00000 -2.71308257e+00 1.93971711e-01 8.97442531e-01 1.18027215e+02 7.68351069e-01 1.18438631e+02 1.51235543e+00 1.91175127e+00 1.13278025e+02 -12.3126 -0.0005 0.0002 0.0009 10.9700 15.8361 34.9054 46.9509 47.4572 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 34.4186 46.5283 47.0648 54.2021 62.7488 77.0487 80.7293 88.8922 96.8073 105.8831 110.6131 141.3187 150.7395 151.6255 161.8025 175.5865 186.6170 201.7066 203.7031 224.5392 227.9612 241.1942 242.5440 255.2357 267.6831 280.0277 284.2112 289.7779 347.5322 364.9033 384.0747 396.2191 400.4855 426.4379 456.6152 490.7112 494.7612 509.7348 523.0100 528.9687 541.3549 580.5282 594.7330 608.9971 643.3254 661.1048 690.7210 715.1236 736.4231 754.4110 757.3054 817.3783 837.2561 874.2261 940.8497 981.7959 1010.2351 1037.2391 1123.3247 1331.8793 1592.4931 1597.0726 1597.6579 1638.7106 1648.1408 1652.0370 1659.5693 1668.9706 1745.7586 2327.2553 2605.5630 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scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF83 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.6092140120 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) -0.0351974313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406964 0.000000 1.419394 2.309026 0.000000 1.394786 2.308293 2.293019 0.000000 1.488171 2.344102 2.379986 2.351026 0.000000 2.130869 3.237705 2.529188 2.818749 1.028283 0.000000 2.171508 2.488991 2.960524 3.241889 1.040059 1.685932 0.000000 4.883782 5.508492 4.502700 5.998438 4.001368 3.439116 3.662282 0.000000 4.423181 4.717093 3.242464 5.530195 4.783204 4.641061 4.772748 3.862459 0.000000 3.653862 3.176162 3.098353 4.900283 4.220303 4.619482 3.952738 4.740295 2.474184 0.000000 3.514255 3.386588 4.177400 4.646859 2.521687 3.000551 1.484124 3.659861 5.224242 4.155240 0.000000 4.070882 4.132414 4.486581 5.247505 2.974719 3.145024 2.022991 2.879760 5.036750 4.355585 0.982194 0.000000 3.449534 4.659761 3.367187 3.949809 2.549226 1.521388 3.036969 3.027100 4.804761 5.486020 4.068534 3.873573 0.000000 3.560072 4.893102 3.272066 3.827687 3.016025 2.052835 3.700738 3.700718 4.842421 5.738870 4.875085 4.748025 0.966091 0.000000 3.699779 3.238503 4.260558 4.929353 3.062204 3.653631 2.068449 4.046974 4.999704 3.569112 0.983015 1.556259 4.774642 5.513129 0.000000 3.780133 4.859733 3.436387 4.530078 2.947411 2.015302 3.196268 2.142370 4.143544 5.079896 3.995075 3.615386 0.993049 1.562505 4.601774 0.000000 3.780351 4.049407 2.796043 5.003727 3.972296 3.885699 3.861115 3.207579 0.966061 2.055717 4.259478 4.082839 4.199801 4.391768 4.061726 3.559161 0.000000 2.902439 3.338636 1.827294 4.062858 3.269084 3.218257 3.362981 3.458377 1.546674 2.143047 4.074227 4.061362 3.677805 3.776796 3.980418 3.230018 0.973725 0.000000 4.710275 5.492375 4.099673 5.739386 4.021710 3.338982 3.916634 0.978954 3.377093 4.678832 4.233894 3.592974 2.700221 3.155637 4.601142 1.711738 2.876531 3.051724 0.000000 4.303863 4.961895 3.528655 5.427719 3.882805 3.372333 3.770625 1.537734 2.419844 3.788980 4.125311 3.608848 3.074447 3.422888 4.308220 2.165196 1.911182 2.196671 0.976343 0.000000 3.693879 2.863845 3.432030 4.858951 4.382603 4.967154 4.085403 5.482302 3.420504 0.972752 4.234589 4.620278 6.026546 6.297343 3.539201 5.736224 2.995291 2.927842 5.493481 4.650140 0.000000 2.841972 1.925918 2.790452 3.941296 3.680721 4.357396 3.518140 5.476718 3.693793 1.528396 3.923163 4.448732 5.540949 5.776661 3.363287 5.400301 3.179287 2.812300 5.452137 4.676883 0.970464 0.000000 4.615917 3.771888 4.903759 5.897170 4.458577 5.086755 3.608579 5.003736 4.914640 2.975068 2.762527 3.089487 6.179308 6.813091 1.785234 5.859057 4.136579 4.289816 5.493097 4.958370 2.733071 2.990892 0.000000 5.349584 4.351320 5.733795 6.556626 5.233439 5.931205 4.374203 5.907623 5.779143 3.700374 3.438705 3.826885 7.078285 7.723406 2.475139 6.792895 5.046535 5.203137 6.435980 5.913164 3.282917 3.570892 0.964822 0.000000 4.198178 3.266608 4.347775 5.467425 4.351714 5.008509 3.673414 5.179017 4.368432 2.157990 3.209956 3.603960 6.136684 6.652437 2.291765 5.828631 3.677377 3.768867 5.503852 4.836533 1.770261 2.117185 0.985533 1.567069 0.000000 5.396985 5.199257 5.048115 6.786874 5.034318 5.126294 4.315155 3.249736 3.505529 3.124563 3.657430 3.192949 5.564454 6.171098 3.188966 4.842791 2.880263 3.580281 3.720135 3.192642 3.698057 4.206006 2.810723 3.550931 2.999174 0.000000 5.129618 4.708420 4.987626 6.519043 4.816956 5.099840 4.010130 3.823440 3.945553 2.885965 3.208910 2.961689 5.786944 6.424111 2.538802 5.195297 3.235403 3.762459 4.334456 3.794829 3.219802 3.712303 1.857171 2.573861 2.161988 0.977429 0.000000 4.761507 4.684534 4.233451 6.133808 4.557059 4.599558 3.998940 2.977818 2.549708 2.453535 3.685914 3.308224 5.011089 5.510257 3.287876 4.283820 1.908885 2.654424 3.212548 2.502198 3.200291 3.659515 3.053266 3.906252 2.962341 0.974682 1.537085 0.000000 5.308527 5.558568 5.308221 6.522358 4.260348 4.048819 3.515087 1.832484 4.866182 4.911158 2.777340 1.807838 4.150842 5.007805 3.086421 3.529897 4.049677 4.355380 2.788331 3.026826 5.442018 5.502315 4.055927 4.814767 4.557288 2.720822 3.019770 2.982278 0.000000 6.222058 6.437713 6.268315 7.408686 5.105210 4.881678 4.328325 2.520975 5.715130 5.769191 3.429843 2.466252 4.888544 5.769280 3.734846 4.284829 4.940327 5.300939 3.497265 3.846851 6.273298 6.377353 4.625765 5.271287 5.244694 3.266517 3.571053 3.712725 0.965072 0.000000 5.347659 5.431372 5.217988 6.657776 4.525645 4.430603 3.747491 2.141631 4.339602 4.275597 2.956088 2.122307 4.662787 5.438869 2.947118 3.966242 3.560349 4.030218 2.968828 2.913190 4.829198 5.042668 3.485817 4.251079 3.943617 1.755617 2.150382 2.158568 0.988343 1.566068 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:2.24,-.3299,-.1633;1.8626,-1.6536,-.4547;1.8952,-.0219,1.1787;3.613,-.1537,-.3345;1.5101,.5742,-1.0931;1.3958,1.5367,-.7497;.6024,.2363,-1.4722;-1.7702,2.4256,.257;-.7049,.0552,3.1145;-.5038,-1.9261,1.6462;-.6831,-.1493,-2.1057;-1.364,.5137,-1.8579;1.1711,2.9491,-.2309;1.8531,3.1607,.4198;-1.0283,-1.0028,-1.7613;.3197,2.8961,.2776;-.7261,.0548,2.1486;.2045,.0848,1.8638;-1.2036,2.6576,1.0209;-1.1022,1.8124,1.499;-.1999,-2.7401,1.2088;.6246,-2.4728,.7722;-1.7916,-2.4203,-.9898;-2.0732,-3.2239,-1.4433;-1.2237,-2.701,-.2348;-3.0969,-.5191,.617;-2.8025,-1.2494,.0379;-2.3257,-.3479,1.1879;-2.6382,1.5449,-1.0954;-3.4021,1.8752,-1.584;-2.9703,.8243,-.5061; 0.5345225 0.4153540 0.3291063 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04350341476 -1013.04350341 1 1.009737097831e+03 -4.596945587528e+03 1.475579152220e+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. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1.002265 -0.459254 -0.423608 -0.394353 -0.936812 0.574521 0.593329 0.353162 0.331143 0.348941 -0.764139 0.391150 -0.748938 0.322359 0.410943 0.430569 -0.660847 0.322585 -0.697871 0.352199 -0.665859 0.325373 -0.773222 0.364858 0.392683 -0.697512 0.357000 0.358999 -0.757483 0.355288 0.392530 -0.00000 -6.8960 0.4930 2.2811 7.2802 -98.0178 -86.4505 -76.7209 8.4815 14.3075 5.9893 -10.9547 0.6126 10.3421 8.4815 14.3075 5.9893 -69.9883 -38.7736 55.5901 -8.6780 28.6874 -32.4826 -17.3800 0.0309 -35.2382 10.2767 -2201.2787 -1569.2651 -661.6210 -43.1848 199.7290 138.3577 124.4185 0.3980 13.4485 -466.4003 -424.4264 -387.9448 -10.7557 124.9478 3.0452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-098 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0435034 RMSD=9.731e-10 Dipole=-0.1116328,2.8267479,0.4481959 Quadrupole=0.4453619,-13.695394,13.2500321,3.1123151,6.6323588,-0.4867645 PG=C01 [X(B1F3H18O9)] 0 0.3065273799 -2.0246301569 -0.8372590957 0 1.6286538802 -1.8655163186 -0.3831542058 0 0.0449829338 -1.0922440244 -1.8750117602 0 0.0970463673 -3.3164179409 -1.3197851369 0 -0.6090859898 -1.7751364424 0.309064081 0 -1.5585662269 -1.485373886 0.0409397553 0 -0.2637893699 -1.1543076126 1.0687118842 0 -2.3521267334 1.8157317125 0.5891010832 0 0.078212164 2.1074785024 -2.3986953168 0 2.0111660272 1.1915551543 -1.1551684575 0 0.1296582532 -0.3165245635 2.2288595751 0 -0.5116630985 0.4228249076 2.3111706676 0 -2.950314882 -1.002671971 -0.3393958682 0 -3.1568435195 -1.3024466508 -1.2342769905 0 0.9998134808 0.1210634312 2.0959505364 0 -2.8649595578 -0.0150539352 -0.3983075803 0 0.0507571625 1.6826128652 -1.5315101668 0 -0.0066824079 0.7265950273 -1.7072094786 0 -2.5734599957 1.6710845607 -0.3534692852 0 -1.7169264328 1.7738125264 -0.8106811106 0 2.8055844799 0.6949856832 -0.8933213931 0 2.5087083828 -0.2289460206 -0.889418177 0 2.4546612076 1.108019076 1.7854719506 0 3.2503610177 1.1241339704 2.3308920384 0 2.7455133947 0.9418616931 0.8586109039 0 0.6285622987 3.0652352253 0.9282478 0 1.3353465949 2.5146525867 1.3189932771 0 0.4582450531 2.6483748306 0.0638267468 0 -1.4935952555 1.9369225455 2.203484616 0 -1.8221559323 2.401041424 2.9832312884 0 -0.7494226821 2.479598043 1.8449694897 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3065,-2.0246,-.8373;1.6287,-1.8655,-.3832;.045,-1.0922,-1.875;.097,-3.3164,-1.3198;-.6091,-1.7751,.3091;-1.5586,-1.4854,.0409;-.2638,-1.1543,1.0687;-2.3521,1.8157,.5891;.0782,2.1075,-2.3987;2.0112,1.1916,-1.1552;.1297,-.3165,2.2289;-.5117,.4228,2.3112;-2.9503,-1.0027,-.3394;-3.1568,-1.3024,-1.2343;.9998,.1211,2.096;-2.865,-.0151,-.3983;.0508,1.6826,-1.5315;-.0067,.7266,-1.7072;-2.5735,1.6711,-.3535;-1.7169,1.7738,-.8107;2.8056,.695,-.8933;2.5087,-.2289,-.8894;2.4547,1.108,1.7855;3.2504,1.1241,2.3309;2.7455,.9419,.8586;.6286,3.0652,.9282;1.3353,2.5147,1.319;.4582,2.6484,.0638;-1.4936,1.9369,2.2035;-1.8222,2.401,2.9832;-.7494,2.4796,1.845; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF83 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.6092140120 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) -0.0351974313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406964 0.000000 1.419394 2.309026 0.000000 1.394786 2.308293 2.293019 0.000000 1.488171 2.344102 2.379986 2.351026 0.000000 2.130869 3.237705 2.529188 2.818749 1.028283 0.000000 2.171508 2.488991 2.960524 3.241889 1.040059 1.685932 0.000000 4.883782 5.508492 4.502700 5.998438 4.001368 3.439116 3.662282 0.000000 4.423181 4.717093 3.242464 5.530195 4.783204 4.641061 4.772748 3.862459 0.000000 3.653862 3.176162 3.098353 4.900283 4.220303 4.619482 3.952738 4.740295 2.474184 0.000000 3.514255 3.386588 4.177400 4.646859 2.521687 3.000551 1.484124 3.659861 5.224242 4.155240 0.000000 4.070882 4.132414 4.486581 5.247505 2.974719 3.145024 2.022991 2.879760 5.036750 4.355585 0.982194 0.000000 3.449534 4.659761 3.367187 3.949809 2.549226 1.521388 3.036969 3.027100 4.804761 5.486020 4.068534 3.873573 0.000000 3.560072 4.893102 3.272066 3.827687 3.016025 2.052835 3.700738 3.700718 4.842421 5.738870 4.875085 4.748025 0.966091 0.000000 3.699779 3.238503 4.260558 4.929353 3.062204 3.653631 2.068449 4.046974 4.999704 3.569112 0.983015 1.556259 4.774642 5.513129 0.000000 3.780133 4.859733 3.436387 4.530078 2.947411 2.015302 3.196268 2.142370 4.143544 5.079896 3.995075 3.615386 0.993049 1.562505 4.601774 0.000000 3.780351 4.049407 2.796043 5.003727 3.972296 3.885699 3.861115 3.207579 0.966061 2.055717 4.259478 4.082839 4.199801 4.391768 4.061726 3.559161 0.000000 2.902439 3.338636 1.827294 4.062858 3.269084 3.218257 3.362981 3.458377 1.546674 2.143047 4.074227 4.061362 3.677805 3.776796 3.980418 3.230018 0.973725 0.000000 4.710275 5.492375 4.099673 5.739386 4.021710 3.338982 3.916634 0.978954 3.377093 4.678832 4.233894 3.592974 2.700221 3.155637 4.601142 1.711738 2.876531 3.051724 0.000000 4.303863 4.961895 3.528655 5.427719 3.882805 3.372333 3.770625 1.537734 2.419844 3.788980 4.125311 3.608848 3.074447 3.422888 4.308220 2.165196 1.911182 2.196671 0.976343 0.000000 3.693879 2.863845 3.432030 4.858951 4.382603 4.967154 4.085403 5.482302 3.420504 0.972752 4.234589 4.620278 6.026546 6.297343 3.539201 5.736224 2.995291 2.927842 5.493481 4.650140 0.000000 2.841972 1.925918 2.790452 3.941296 3.680721 4.357396 3.518140 5.476718 3.693793 1.528396 3.923163 4.448732 5.540949 5.776661 3.363287 5.400301 3.179287 2.812300 5.452137 4.676883 0.970464 0.000000 4.615917 3.771888 4.903759 5.897170 4.458577 5.086755 3.608579 5.003736 4.914640 2.975068 2.762527 3.089487 6.179308 6.813091 1.785234 5.859057 4.136579 4.289816 5.493097 4.958370 2.733071 2.990892 0.000000 5.349584 4.351320 5.733795 6.556626 5.233439 5.931205 4.374203 5.907623 5.779143 3.700374 3.438705 3.826885 7.078285 7.723406 2.475139 6.792895 5.046535 5.203137 6.435980 5.913164 3.282917 3.570892 0.964822 0.000000 4.198178 3.266608 4.347775 5.467425 4.351714 5.008509 3.673414 5.179017 4.368432 2.157990 3.209956 3.603960 6.136684 6.652437 2.291765 5.828631 3.677377 3.768867 5.503852 4.836533 1.770261 2.117185 0.985533 1.567069 0.000000 5.396985 5.199257 5.048115 6.786874 5.034318 5.126294 4.315155 3.249736 3.505529 3.124563 3.657430 3.192949 5.564454 6.171098 3.188966 4.842791 2.880263 3.580281 3.720135 3.192642 3.698057 4.206006 2.810723 3.550931 2.999174 0.000000 5.129618 4.708420 4.987626 6.519043 4.816956 5.099840 4.010130 3.823440 3.945553 2.885965 3.208910 2.961689 5.786944 6.424111 2.538802 5.195297 3.235403 3.762459 4.334456 3.794829 3.219802 3.712303 1.857171 2.573861 2.161988 0.977429 0.000000 4.761507 4.684534 4.233451 6.133808 4.557059 4.599558 3.998940 2.977818 2.549708 2.453535 3.685914 3.308224 5.011089 5.510257 3.287876 4.283820 1.908885 2.654424 3.212548 2.502198 3.200291 3.659515 3.053266 3.906252 2.962341 0.974682 1.537085 0.000000 5.308527 5.558568 5.308221 6.522358 4.260348 4.048819 3.515087 1.832484 4.866182 4.911158 2.777340 1.807838 4.150842 5.007805 3.086421 3.529897 4.049677 4.355380 2.788331 3.026826 5.442018 5.502315 4.055927 4.814767 4.557288 2.720822 3.019770 2.982278 0.000000 6.222058 6.437713 6.268315 7.408686 5.105210 4.881678 4.328325 2.520975 5.715130 5.769191 3.429843 2.466252 4.888544 5.769280 3.734846 4.284829 4.940327 5.300939 3.497265 3.846851 6.273298 6.377353 4.625765 5.271287 5.244694 3.266517 3.571053 3.712725 0.965072 0.000000 5.347659 5.431372 5.217988 6.657776 4.525645 4.430603 3.747491 2.141631 4.339602 4.275597 2.956088 2.122307 4.662787 5.438869 2.947118 3.966242 3.560349 4.030218 2.968828 2.913190 4.829198 5.042668 3.485817 4.251079 3.943617 1.755617 2.150382 2.158568 0.988343 1.566068 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:2.24,-.3299,-.1633;1.8626,-1.6536,-.4547;1.8952,-.0219,1.1787;3.613,-.1537,-.3345;1.5101,.5742,-1.0931;1.3958,1.5367,-.7497;.6024,.2363,-1.4722;-1.7702,2.4256,.257;-.7049,.0552,3.1145;-.5038,-1.9261,1.6462;-.6831,-.1493,-2.1057;-1.364,.5137,-1.8579;1.1711,2.9491,-.2309;1.8531,3.1607,.4198;-1.0283,-1.0028,-1.7613;.3197,2.8961,.2776;-.7261,.0548,2.1486;.2045,.0848,1.8638;-1.2036,2.6576,1.0209;-1.1022,1.8124,1.499;-.1999,-2.7401,1.2088;.6246,-2.4728,.7722;-1.7916,-2.4203,-.9898;-2.0732,-3.2239,-1.4433;-1.2237,-2.701,-.2348;-3.0969,-.5191,.617;-2.8025,-1.2494,.0379;-2.3257,-.3479,1.1879;-2.6382,1.5449,-1.0954;-3.4021,1.8752,-1.584;-2.9703,.8243,-.5061; 0.5345225 0.4153540 0.3291063 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04350341476 -1013.04350341 1 1.009737097831e+03 -4.596945587528e+03 1.475579152220e+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 7.7770 159.42 0.0351 0.000 60 62 0.33645 61 62 0.59182 -1012.75770462 2 Singlet-A 7.7841 159.28 0.0090 0.000 60 62 0.59259 61 62 -0.32891 61 63 0.11760 3 Singlet-A 7.8964 157.01 0.0521 0.000 58 62 -0.16472 59 62 0.65482 59 63 -0.14037 4 Singlet-A 7.9935 155.11 0.0059 0.000 58 62 0.64042 59 62 0.16130 5 Singlet-A 8.0665 153.70 0.0435 0.000 54 62 -0.17361 55 62 0.11934 56 62 0.35454 57 62 0.52243 57 63 -0.12395 6 Singlet-A 8.1030 153.01 0.0578 0.000 54 62 -0.29673 56 62 0.46610 57 62 -0.39151 7 Singlet-A 8.1259 152.58 0.1148 0.000 54 62 0.56873 54 65 0.10134 55 62 -0.10386 56 62 0.35680 8 Singlet-A 8.1878 151.43 0.1071 0.000 54 62 0.11332 55 62 0.64176 55 63 0.12106 55 64 0.10593 9 Singlet-A 8.6830 142.79 0.0143 0.000 60 63 0.58065 60 64 0.12847 61 63 0.32201 10 Singlet-A 8.6994 142.52 0.0128 0.000 60 63 -0.29617 61 62 0.15455 61 63 0.56481 61 65 0.14428 11 Singlet-A 8.7723 141.34 0.0111 0.000 58 63 -0.16076 58 65 -0.10510 60 62 -0.13433 60 63 -0.14696 60 64 0.43159 60 65 -0.19133 61 64 0.33621 61 65 -0.13004 12 Singlet-A 8.8226 140.53 0.0185 0.000 57 63 0.13465 59 62 0.16999 59 63 0.54891 59 64 0.28194 60 64 0.11667 13 Singlet-A 8.8260 140.48 0.0199 0.000 58 63 -0.11162 60 64 -0.42981 61 64 0.43539 61 66 0.13591 14 Singlet-A 8.8563 140.00 0.0144 0.000 56 63 -0.10295 57 63 0.14564 57 64 0.10562 58 62 0.11572 58 63 0.47759 58 65 0.10620 59 64 -0.18428 61 64 0.27008 15 Singlet-A 8.8890 139.48 0.0489 0.000 55 63 -0.10812 56 63 -0.12178 57 62 0.14864 57 63 0.26582 57 65 0.11425 58 64 0.29415 58 65 -0.13918 58 66 0.15329 60 65 -0.12107 61 63 0.11155 61 64 -0.23963 61 65 -0.29088 16 Singlet-A 8.8969 139.36 0.0106 0.000 53 62 -0.17050 55 62 -0.14725 55 63 0.22228 56 63 0.38333 57 63 0.32790 57 64 0.15767 58 63 -0.11046 17 Singlet-A 8.9279 138.87 0.0146 0.000 56 63 -0.15304 57 63 0.16459 58 63 -0.10784 58 65 -0.10987 59 63 -0.11317 59 64 0.14905 60 64 0.12715 60 65 0.48135 61 65 0.28875 18 Singlet-A 8.9340 138.78 0.0088 0.000 56 63 0.10925 57 63 -0.18312 59 63 0.14263 59 64 -0.22847 60 64 0.11628 60 65 0.40348 61 65 -0.36341 19 Singlet-A 8.9419 138.66 0.0056 0.000 56 63 0.10681 58 63 0.16085 58 64 -0.21930 59 63 -0.29862 59 64 0.47395 61 65 -0.23537 20 Singlet-A 8.9563 138.43 0.0034 0.000 53 62 -0.12924 55 63 -0.36812 56 63 0.40003 57 63 -0.10749 58 64 0.20303 58 65 -0.11624 61 65 0.23597 PT7313.400S Fri Sep 30 02:22:14 2022 -24.65722 -24.65649 -24.64828 -19.16229 -19.14299 -19.13467 -19.13165 -19.13087 -19.12858 -19.12831 -19.11998 -19.11975 -6.87312 -1.21183 -1.16967 -1.16449 -1.06310 -1.03455 -1.02815 -1.02434 -1.02186 -1.01201 -1.01036 -1.00360 -0.99873 -0.59768 -0.58297 -0.55625 -0.54800 -0.54274 -0.54239 -0.53789 -0.53344 -0.53072 -0.52838 -0.52300 -0.51280 -0.50309 -0.44942 -0.44149 -0.43250 -0.42753 -0.42283 -0.41731 -0.41097 -0.40414 -0.39877 -0.39683 -0.39493 -0.38964 -0.37933 -0.37517 -0.36947 -0.33772 -0.33671 -0.33213 -0.33171 -0.32855 -0.32705 -0.32093 -0.32079 -0.00589 0.02107 0.02499 0.03049 0.05339 0.06170 0.06715 0.08386 0.08936 0.10460 0.11019 0.11901 0.11988 0.12850 0.13253 0.13606 0.14190 0.15080 0.16240 0.16636 0.17022 0.17830 0.18498 0.18679 0.19080 0.19751 0.19923 0.20236 0.21058 0.21368 0.21772 0.22480 0.22771 0.23391 0.24003 0.24523 0.24823 0.25101 0.25596 0.25986 0.26264 0.26856 0.27133 0.27347 0.27717 0.28023 0.28545 0.29060 0.29600 0.29916 0.30546 0.30990 0.31789 0.32266 0.33013 0.33471 0.34365 0.34916 0.35539 0.36855 0.37613 0.38999 0.39725 0.40410 0.43219 0.44599 0.45763 0.46940 0.47526 0.48641 0.49628 0.50211 0.51642 0.52892 0.53356 0.54431 0.54915 0.56259 0.56858 0.57283 0.57603 0.58091 0.58681 0.60574 0.60941 0.61508 0.63494 0.63798 0.64546 0.66119 0.67319 0.68126 0.69729 0.70748 0.73426 0.78247 0.93483 0.94280 0.95598 0.95674 0.97093 0.98128 0.99145 1.00039 1.00176 1.01142 1.01439 1.02248 1.04166 1.05591 1.06036 1.06429 1.07680 1.08356 1.09221 1.09252 1.09554 1.10927 1.12209 1.12494 1.13291 1.14322 1.16054 1.17547 1.18435 1.24932 1.25864 1.26924 1.27602 1.28634 1.29383 1.29852 1.31599 1.32174 1.32240 1.33094 1.34078 1.35105 1.35515 1.36800 1.37796 1.38771 1.39202 1.40043 1.40565 1.41380 1.42227 1.42771 1.43313 1.45200 1.46235 1.47349 1.47831 1.49519 1.50090 1.51221 1.51743 1.52185 1.55365 1.56509 1.57142 1.59254 1.59582 1.62241 1.63040 1.64082 1.65328 1.66522 1.68387 1.70614 1.73125 1.73899 1.74442 1.75230 1.76515 1.78261 1.79482 1.81549 1.85229 1.86873 1.88988 1.97865 2.00634 2.01383 2.03250 2.04131 2.05308 2.05989 2.11100 2.15977 2.19123 2.20325 2.23795 2.25908 2.28436 2.30444 2.31539 2.34372 2.35639 2.36215 2.38049 2.40475 2.42062 2.43286 2.46121 2.47364 2.54261 2.56562 2.62384 2.65776 2.66120 2.68391 2.70475 2.72314 2.73253 2.74283 2.77579 2.78394 2.80648 2.81016 2.82965 2.86037 2.88970 2.91046 3.06707 3.08514 3.08833 3.09183 3.10738 3.11353 3.11606 3.12411 3.13402 3.14387 3.15154 3.16721 3.16962 3.17962 3.18910 3.21110 3.22828 3.27665 3.30492 3.30949 3.31047 3.32802 3.33637 3.36186 3.37049 3.38666 3.47671 3.63052 3.67948 3.68638 3.71155 3.71841 3.74268 3.74731 3.76950 3.78125 3.79550 3.80328 3.80871 3.82598 3.83299 3.84795 3.87983 3.88750 3.92244 3.92389 3.92986 3.93219 3.93538 3.95169 3.95205 3.96144 3.96857 3.97003 4.08636 4.23383 4.24592 4.37644 4.64386 4.64881 5.00131 5.01693 5.02163 5.03048 5.03858 5.04486 5.05093 5.08825 5.09890 5.36873 5.38643 5.41015 5.41186 5.45629 5.46690 5.47753 5.51370 5.57414 5.65096 5.65831 5.66089 5.67492 5.68133 5.70540 5.74635 5.77684 5.80307 6.31194 6.32813 6.34145 6.39640 6.42504 6.44917 6.48434 6.60425 6.65762 14.55392 49.88258 49.90848 49.91134 49.91500 49.92832 49.94102 49.94647 49.95305 49.98456 66.82720 66.83448 66.85506 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 1.002265 -0.459254 -0.423608 -0.394353 -0.936812 0.574521 0.593329 0.353162 0.331143 0.348941 -0.764139 0.391150 -0.748938 0.322359 0.410943 0.430569 -0.660847 0.322585 -0.697871 0.352199 -0.665859 0.325373 -0.773222 0.364858 0.392683 -0.697512 0.357000 0.358999 -0.757483 0.355288 0.392530 -0.00000 -6.8960 0.4930 2.2811 7.2802 -98.0178 -86.4505 -76.7209 8.4815 14.3075 5.9893 -10.9547 0.6126 10.3421 8.4815 14.3075 5.9893 -69.9883 -38.7736 55.5901 -8.6780 28.6874 -32.4826 -17.3800 0.0309 -35.2382 10.2767 -2201.2787 -1569.2651 -661.6210 -43.1848 199.7290 138.3577 124.4185 0.3980 13.4485 -466.4003 -424.4264 -387.9448 -10.7557 124.9478 3.0452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-098 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0435034 RMSD=9.732e-10 PG=C01 [X(B1F3H18O9)] 0 0.3065273799 -2.0246301569 -0.8372590957 0 1.6286538802 -1.8655163186 -0.3831542058 0 0.0449829338 -1.0922440244 -1.8750117602 0 0.0970463673 -3.3164179409 -1.3197851369 0 -0.6090859898 -1.7751364424 0.309064081 0 -1.5585662269 -1.485373886 0.0409397553 0 -0.2637893699 -1.1543076126 1.0687118842 0 -2.3521267334 1.8157317125 0.5891010832 0 0.078212164 2.1074785024 -2.3986953168 0 2.0111660272 1.1915551543 -1.1551684575 0 0.1296582532 -0.3165245635 2.2288595751 0 -0.5116630985 0.4228249076 2.3111706676 0 -2.950314882 -1.002671971 -0.3393958682 0 -3.1568435195 -1.3024466508 -1.2342769905 0 0.9998134808 0.1210634312 2.0959505364 0 -2.8649595578 -0.0150539352 -0.3983075803 0 0.0507571625 1.6826128652 -1.5315101668 0 -0.0066824079 0.7265950273 -1.7072094786 0 -2.5734599957 1.6710845607 -0.3534692852 0 -1.7169264328 1.7738125264 -0.8106811106 0 2.8055844799 0.6949856832 -0.8933213931 0 2.5087083828 -0.2289460206 -0.889418177 0 2.4546612076 1.108019076 1.7854719506 0 3.2503610177 1.1241339704 2.3308920384 0 2.7455133947 0.9418616931 0.8586109039 0 0.6285622987 3.0652352253 0.9282478 0 1.3353465949 2.5146525867 1.3189932771 0 0.4582450531 2.6483748306 0.0638267468 0 -1.4935952555 1.9369225455 2.203484616 0 -1.8221559323 2.401041424 2.9832312884 0 -0.7494226821 2.479598043 1.8449694897 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3065,-2.0246,-.8373;1.6287,-1.8655,-.3832;.045,-1.0922,-1.875;.097,-3.3164,-1.3198;-.6091,-1.7751,.3091;-1.5586,-1.4854,.0409;-.2638,-1.1543,1.0687;-2.3521,1.8157,.5891;.0782,2.1075,-2.3987;2.0112,1.1916,-1.1552;.1297,-.3165,2.2289;-.5117,.4228,2.3112;-2.9503,-1.0027,-.3394;-3.1568,-1.3024,-1.2343;.9998,.1211,2.096;-2.865,-.0151,-.3983;.0508,1.6826,-1.5315;-.0067,.7266,-1.7072;-2.5735,1.6711,-.3535;-1.7169,1.7738,-.8107;2.8056,.695,-.8933;2.5087,-.2289,-.8894;2.4547,1.108,1.7855;3.2504,1.1241,2.3309;2.7455,.9419,.8586;.6286,3.0652,.9282;1.3353,2.5147,1.319;.4582,2.6484,.0638;-1.4936,1.9369,2.2035;-1.8222,2.401,2.9832;-.7494,2.4796,1.845; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF83 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1098.6092140120 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) -0.0351974313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406964 0.000000 1.419394 2.309026 0.000000 1.394786 2.308293 2.293019 0.000000 1.488171 2.344102 2.379986 2.351026 0.000000 2.130869 3.237705 2.529188 2.818749 1.028283 0.000000 2.171508 2.488991 2.960524 3.241889 1.040059 1.685932 0.000000 4.883782 5.508492 4.502700 5.998438 4.001368 3.439116 3.662282 0.000000 4.423181 4.717093 3.242464 5.530195 4.783204 4.641061 4.772748 3.862459 0.000000 3.653862 3.176162 3.098353 4.900283 4.220303 4.619482 3.952738 4.740295 2.474184 0.000000 3.514255 3.386588 4.177400 4.646859 2.521687 3.000551 1.484124 3.659861 5.224242 4.155240 0.000000 4.070882 4.132414 4.486581 5.247505 2.974719 3.145024 2.022991 2.879760 5.036750 4.355585 0.982194 0.000000 3.449534 4.659761 3.367187 3.949809 2.549226 1.521388 3.036969 3.027100 4.804761 5.486020 4.068534 3.873573 0.000000 3.560072 4.893102 3.272066 3.827687 3.016025 2.052835 3.700738 3.700718 4.842421 5.738870 4.875085 4.748025 0.966091 0.000000 3.699779 3.238503 4.260558 4.929353 3.062204 3.653631 2.068449 4.046974 4.999704 3.569112 0.983015 1.556259 4.774642 5.513129 0.000000 3.780133 4.859733 3.436387 4.530078 2.947411 2.015302 3.196268 2.142370 4.143544 5.079896 3.995075 3.615386 0.993049 1.562505 4.601774 0.000000 3.780351 4.049407 2.796043 5.003727 3.972296 3.885699 3.861115 3.207579 0.966061 2.055717 4.259478 4.082839 4.199801 4.391768 4.061726 3.559161 0.000000 2.902439 3.338636 1.827294 4.062858 3.269084 3.218257 3.362981 3.458377 1.546674 2.143047 4.074227 4.061362 3.677805 3.776796 3.980418 3.230018 0.973725 0.000000 4.710275 5.492375 4.099673 5.739386 4.021710 3.338982 3.916634 0.978954 3.377093 4.678832 4.233894 3.592974 2.700221 3.155637 4.601142 1.711738 2.876531 3.051724 0.000000 4.303863 4.961895 3.528655 5.427719 3.882805 3.372333 3.770625 1.537734 2.419844 3.788980 4.125311 3.608848 3.074447 3.422888 4.308220 2.165196 1.911182 2.196671 0.976343 0.000000 3.693879 2.863845 3.432030 4.858951 4.382603 4.967154 4.085403 5.482302 3.420504 0.972752 4.234589 4.620278 6.026546 6.297343 3.539201 5.736224 2.995291 2.927842 5.493481 4.650140 0.000000 2.841972 1.925918 2.790452 3.941296 3.680721 4.357396 3.518140 5.476718 3.693793 1.528396 3.923163 4.448732 5.540949 5.776661 3.363287 5.400301 3.179287 2.812300 5.452137 4.676883 0.970464 0.000000 4.615917 3.771888 4.903759 5.897170 4.458577 5.086755 3.608579 5.003736 4.914640 2.975068 2.762527 3.089487 6.179308 6.813091 1.785234 5.859057 4.136579 4.289816 5.493097 4.958370 2.733071 2.990892 0.000000 5.349584 4.351320 5.733795 6.556626 5.233439 5.931205 4.374203 5.907623 5.779143 3.700374 3.438705 3.826885 7.078285 7.723406 2.475139 6.792895 5.046535 5.203137 6.435980 5.913164 3.282917 3.570892 0.964822 0.000000 4.198178 3.266608 4.347775 5.467425 4.351714 5.008509 3.673414 5.179017 4.368432 2.157990 3.209956 3.603960 6.136684 6.652437 2.291765 5.828631 3.677377 3.768867 5.503852 4.836533 1.770261 2.117185 0.985533 1.567069 0.000000 5.396985 5.199257 5.048115 6.786874 5.034318 5.126294 4.315155 3.249736 3.505529 3.124563 3.657430 3.192949 5.564454 6.171098 3.188966 4.842791 2.880263 3.580281 3.720135 3.192642 3.698057 4.206006 2.810723 3.550931 2.999174 0.000000 5.129618 4.708420 4.987626 6.519043 4.816956 5.099840 4.010130 3.823440 3.945553 2.885965 3.208910 2.961689 5.786944 6.424111 2.538802 5.195297 3.235403 3.762459 4.334456 3.794829 3.219802 3.712303 1.857171 2.573861 2.161988 0.977429 0.000000 4.761507 4.684534 4.233451 6.133808 4.557059 4.599558 3.998940 2.977818 2.549708 2.453535 3.685914 3.308224 5.011089 5.510257 3.287876 4.283820 1.908885 2.654424 3.212548 2.502198 3.200291 3.659515 3.053266 3.906252 2.962341 0.974682 1.537085 0.000000 5.308527 5.558568 5.308221 6.522358 4.260348 4.048819 3.515087 1.832484 4.866182 4.911158 2.777340 1.807838 4.150842 5.007805 3.086421 3.529897 4.049677 4.355380 2.788331 3.026826 5.442018 5.502315 4.055927 4.814767 4.557288 2.720822 3.019770 2.982278 0.000000 6.222058 6.437713 6.268315 7.408686 5.105210 4.881678 4.328325 2.520975 5.715130 5.769191 3.429843 2.466252 4.888544 5.769280 3.734846 4.284829 4.940327 5.300939 3.497265 3.846851 6.273298 6.377353 4.625765 5.271287 5.244694 3.266517 3.571053 3.712725 0.965072 0.000000 5.347659 5.431372 5.217988 6.657776 4.525645 4.430603 3.747491 2.141631 4.339602 4.275597 2.956088 2.122307 4.662787 5.438869 2.947118 3.966242 3.560349 4.030218 2.968828 2.913190 4.829198 5.042668 3.485817 4.251079 3.943617 1.755617 2.150382 2.158568 0.988343 1.566068 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:2.24,-.3299,-.1633;1.8626,-1.6536,-.4547;1.8952,-.0219,1.1787;3.613,-.1537,-.3345;1.5101,.5742,-1.0931;1.3958,1.5367,-.7497;.6024,.2363,-1.4722;-1.7702,2.4256,.257;-.7049,.0552,3.1145;-.5038,-1.9261,1.6462;-.6831,-.1493,-2.1057;-1.364,.5137,-1.8579;1.1711,2.9491,-.2309;1.8531,3.1607,.4198;-1.0283,-1.0028,-1.7613;.3197,2.8961,.2776;-.7261,.0548,2.1486;.2045,.0848,1.8638;-1.2036,2.6576,1.0209;-1.1022,1.8124,1.499;-.1999,-2.7401,1.2088;.6246,-2.4728,.7722;-1.7916,-2.4203,-.9898;-2.0732,-3.2239,-1.4433;-1.2237,-2.701,-.2348;-3.0969,-.5191,.617;-2.8025,-1.2494,.0379;-2.3257,-.3479,1.1879;-2.6382,1.5449,-1.0954;-3.4021,1.8752,-1.584;-2.9703,.8243,-.5061; 0.5345225 0.4153540 0.3291063 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= 4.52D-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= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05044469755 -1013.09002289124 -0.039578193691 -1013.09020331086 -0.000180419617 -1013.09036292429 -0.000159613432 -1013.09037323821 -0.000010313917 -1013.09037414443 -0.000000906226 -1013.09037417914 -0.000000034704 -1013.09037419085 -0.000000011712 -1013.09037419091 -0.000000000061 -1013.09037419 9 1.009607039288e+03 -4.597316057721e+03 1.476032810179e+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. PT3300.200S Fri Sep 30 02:29:35 2022 -24.65497 -24.65432 -24.64636 -19.16021 -19.14248 -19.13420 -19.13125 -19.13044 -19.12830 -19.12802 -19.11996 -19.11963 -6.86249 -1.20777 -1.16638 -1.16122 -1.06081 -1.03335 -1.02705 -1.02315 -1.02068 -1.01079 -1.00922 -1.00248 -0.99765 -0.59414 -0.58065 -0.55427 -0.54683 -0.54157 -0.54087 -0.53608 -0.53212 -0.52885 -0.52716 -0.52185 -0.50978 -0.50022 -0.44894 -0.44087 -0.43148 -0.42634 -0.42195 -0.41715 -0.41062 -0.40357 -0.39805 -0.39637 -0.39476 -0.38933 -0.37851 -0.37507 -0.36893 -0.33777 -0.33663 -0.33214 -0.33190 -0.32864 -0.32716 -0.32119 -0.32096 -0.00636 0.02034 0.02446 0.02918 0.05178 0.05993 0.06575 0.08211 0.08765 0.10283 0.10879 0.11622 0.11838 0.12519 0.12941 0.13379 0.13952 0.14912 0.16005 0.16370 0.16761 0.17591 0.18134 0.18352 0.18695 0.19352 0.19413 0.19913 0.20471 0.20914 0.21260 0.21784 0.22326 0.22827 0.23491 0.23925 0.24255 0.24513 0.25087 0.25495 0.25594 0.26109 0.26560 0.26779 0.27100 0.27447 0.28050 0.28367 0.28848 0.28981 0.29527 0.30005 0.30665 0.31086 0.31601 0.32623 0.32967 0.33924 0.34132 0.36034 0.37195 0.37425 0.38009 0.38947 0.40936 0.41556 0.43393 0.44224 0.44872 0.45506 0.46001 0.46820 0.47443 0.47972 0.48264 0.50311 0.50537 0.50854 0.51930 0.52728 0.53384 0.53586 0.54626 0.54835 0.55486 0.56032 0.56847 0.57139 0.58400 0.58770 0.60003 0.60980 0.61252 0.62137 0.63109 0.64476 0.65486 0.65582 0.66336 0.66852 0.67233 0.68492 0.69340 0.70107 0.70911 0.72016 0.72888 0.73560 0.73826 0.76329 0.77051 0.77234 0.77823 0.79727 0.81006 0.81610 0.83402 0.84757 0.85100 0.85966 0.86566 0.87054 0.87753 0.88501 0.89266 0.89753 0.90273 0.90521 0.92070 0.92315 0.93349 0.94118 0.95164 0.96551 0.96739 0.97500 0.98829 0.99190 0.99390 1.00038 1.00696 1.01261 1.01818 1.02118 1.03014 1.03282 1.04404 1.05148 1.05668 1.05917 1.06365 1.06633 1.07973 1.08627 1.09269 1.09792 1.10476 1.11607 1.12504 1.13284 1.14320 1.15254 1.16204 1.16842 1.17297 1.18739 1.19138 1.20075 1.20541 1.20931 1.22485 1.22756 1.23550 1.23939 1.24944 1.25516 1.26651 1.27310 1.28060 1.29015 1.29323 1.30243 1.31213 1.31295 1.32708 1.33481 1.33982 1.34228 1.34958 1.35847 1.36866 1.37808 1.38533 1.39062 1.40021 1.40447 1.42165 1.43020 1.43474 1.44210 1.44897 1.45279 1.46892 1.47399 1.48859 1.49337 1.49732 1.51167 1.52343 1.53018 1.53280 1.53804 1.55003 1.55542 1.57441 1.58262 1.58833 1.58988 1.60327 1.61921 1.62435 1.64798 1.65283 1.66602 1.68011 1.68387 1.70349 1.72601 1.72726 1.74199 1.75931 1.77244 1.77853 1.78592 1.79479 1.83594 1.86402 1.86978 1.88529 1.90064 1.91787 1.96725 1.97048 1.99143 1.99804 2.00163 2.03786 2.04853 2.07421 2.07888 2.11618 2.12186 2.15279 2.17584 2.19949 2.21217 2.22970 2.25367 2.25992 2.27616 2.28971 2.30895 2.33639 2.34767 2.35395 2.39003 2.40262 2.41892 2.51929 2.58835 2.61898 2.64117 2.69312 2.71420 2.73393 2.73784 2.75521 2.77409 2.78307 2.80333 2.81138 2.81510 2.82892 2.84029 2.86426 2.88375 2.90081 2.91630 2.94692 2.97280 3.02419 3.05782 3.06273 3.09056 3.13893 3.15083 3.19625 3.20179 3.20722 3.23011 3.23989 3.24359 3.25983 3.27839 3.29790 3.30210 3.31012 3.31460 3.33033 3.34949 3.35478 3.37056 3.38402 3.38946 3.41702 3.41982 3.43938 3.44518 3.45719 3.46780 3.47797 3.48246 3.48781 3.49196 3.50306 3.50973 3.52077 3.53014 3.53341 3.55384 3.56690 3.57993 3.58548 3.60103 3.61287 3.62931 3.64526 3.68589 3.70221 3.71665 3.78322 3.83564 3.84315 3.85589 3.88485 3.91734 3.93977 3.96196 3.99288 4.03623 4.04508 4.06397 4.08354 4.09143 4.10613 4.11724 4.12569 4.15663 4.16063 4.16193 4.18004 4.18442 4.20211 4.21465 4.23047 4.25119 4.26915 4.28860 4.33538 4.33676 4.34440 4.34867 4.36999 4.38954 4.40351 4.41780 4.45045 4.62911 4.64155 4.64451 4.65404 4.66294 4.66527 4.67770 4.68292 4.70475 4.71750 4.72397 4.73178 4.75556 4.76167 4.77029 4.78287 4.80188 4.81660 4.82722 4.84114 4.85784 4.86957 4.87803 4.89474 4.90359 4.92111 4.92645 4.94747 4.96745 4.96991 4.98520 5.00481 5.03519 5.03717 5.04811 5.06096 5.06284 5.08885 5.11062 5.12985 5.14047 5.14410 5.16977 5.17739 5.19129 5.20432 5.21004 5.22304 5.22447 5.24903 5.25202 5.26397 5.27444 5.28069 5.28519 5.30080 5.30427 5.31477 5.31922 5.32206 5.35073 5.35466 5.36271 5.38283 5.38835 5.40401 5.40548 5.41620 5.41922 5.44452 5.45098 5.45641 5.46957 5.47683 5.48477 5.50463 5.52593 5.53610 5.55229 5.55332 5.56245 5.57270 5.58948 5.59229 5.59774 5.59976 5.61380 5.63367 5.63680 5.64414 5.66591 5.68022 5.70812 5.71569 5.72605 5.74247 5.75090 5.76641 5.78022 5.79998 5.80526 5.83733 5.85971 5.87153 5.89178 5.90261 5.91370 5.94329 5.97049 6.09793 6.39537 6.46536 6.49139 6.50610 6.54785 6.57894 6.64358 6.64607 6.64793 6.66084 6.68965 6.70894 6.72329 6.74077 6.76980 6.80031 6.86976 6.89000 6.91894 6.94334 6.94602 6.95240 6.96091 6.97062 6.99333 7.01079 7.02299 7.03256 7.04385 7.05237 7.05358 7.07565 7.08566 7.09651 7.10694 7.13027 7.14991 7.15997 7.17528 7.22568 7.35975 7.36802 7.40150 7.44238 7.45507 7.66138 8.03961 8.05055 14.35894 14.36044 14.37085 14.37550 14.38182 14.39093 14.39741 14.40528 14.41387 14.41863 14.42466 14.42853 14.43375 14.44402 14.44793 14.45314 14.45740 14.46376 14.46841 14.48106 14.49000 14.49970 14.50948 14.52665 14.54726 14.58286 14.59950 14.66798 14.67452 14.68453 14.69264 14.69963 14.70614 14.71273 14.75611 14.76825 14.92974 15.03891 15.05302 15.05851 15.06655 15.08337 15.09111 15.09290 15.10136 16.00250 19.33913 19.34342 19.35520 19.36472 19.36926 19.38995 19.39471 19.42487 19.44428 19.46087 19.49362 19.56549 19.57269 19.60925 19.65466 50.02704 50.03273 50.03717 50.04870 50.06177 50.07385 50.09157 50.10619 50.13611 66.97925 67.06307 67.07584 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 1.237940 -0.366718 -0.471747 -0.530017 -1.235422 0.687484 0.752049 0.390381 0.287836 0.375062 -0.900370 0.426832 -0.853569 0.300455 0.444227 0.529158 -0.683648 0.397670 -0.793388 0.388848 -0.717456 0.324804 -0.744264 0.324327 0.433566 -0.757256 0.369931 0.382289 -0.753296 0.307378 0.446914 -0.00000 -6.9110 0.6096 2.1342 7.2587 -96.9831 -85.0896 -75.8690 8.4019 13.7768 5.7090 -11.0025 0.8910 10.1115 8.4019 13.7768 5.7090 -70.5853 -37.1194 54.0691 -9.0298 28.2727 -31.5927 -17.5766 0.2597 -34.5046 9.9647 -2181.0567 -1547.3416 -656.0159 -40.9349 194.3511 135.2505 119.5695 -0.9272 13.1901 -464.1712 -421.4685 -382.8928 -10.7717 122.2089 3.0651 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-098 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF83water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0903742 RMSD=9.715e-09 Dipole=-0.1590152,2.8069204,0.5014487 Quadrupole=0.662116,-13.4403496,12.7782335,3.1598081,6.425888,-0.6515273 PG=C01 [X(B1F3H18O9)] 0 0.3065273799 -2.0246301569 -0.8372590957 0 1.6286538802 -1.8655163186 -0.3831542058 0 0.0449829338 -1.0922440244 -1.8750117602 0 0.0970463673 -3.3164179409 -1.3197851369 0 -0.6090859898 -1.7751364424 0.309064081 0 -1.5585662269 -1.485373886 0.0409397553 0 -0.2637893699 -1.1543076126 1.0687118842 0 -2.3521267334 1.8157317125 0.5891010832 0 0.078212164 2.1074785024 -2.3986953168 0 2.0111660272 1.1915551543 -1.1551684575 0 0.1296582532 -0.3165245635 2.2288595751 0 -0.5116630985 0.4228249076 2.3111706676 0 -2.950314882 -1.002671971 -0.3393958682 0 -3.1568435195 -1.3024466508 -1.2342769905 0 0.9998134808 0.1210634312 2.0959505364 0 -2.8649595578 -0.0150539352 -0.3983075803 0 0.0507571625 1.6826128652 -1.5315101668 0 -0.0066824079 0.7265950273 -1.7072094786 0 -2.5734599957 1.6710845607 -0.3534692852 0 -1.7169264328 1.7738125264 -0.8106811106 0 2.8055844799 0.6949856832 -0.8933213931 0 2.5087083828 -0.2289460206 -0.889418177 0 2.4546612076 1.108019076 1.7854719506 0 3.2503610177 1.1241339704 2.3308920384 0 2.7455133947 0.9418616931 0.8586109039 0 0.6285622987 3.0652352253 0.9282478 0 1.3353465949 2.5146525867 1.3189932771 0 0.4582450531 2.6483748306 0.0638267468 0 -1.4935952555 1.9369225455 2.203484616 0 -1.8221559323 2.401041424 2.9832312884 0 -0.7494226821 2.479598043 1.8449694897