Gaussian 16 GINC-CIBELES2-052 LAMSABHI Optimization 9Agua-BF3 CONF17 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.004,-1.4607,.0687;1.2302,-2.0635,-.049;-1.0154,-2.4193,.1856;-.0452,-.6041,1.1625;-.2678,-.6457,-1.1828;-.4959,.3533,-1.0548;.4463,-.7526,-1.9334;-3.4049,-1.0987,-1.0658;3.235,.7452,-.977;.1014,2.2221,1.9082;1.5068,-.8543,-2.9236;2.2426,-.2503,-2.6195;-.8521,1.7885,-.8825;-1.7045,1.7966,-.4096;1.8686,-1.7433,-2.8815;-.2155,2.175,-.2493;3.3681,.6931,-1.9553;3.3946,1.5962,-2.2739;-3.4392,-1.1131,-.1061;-2.6903,-1.6782,.1439;.761,2.5455,1.2377;.9997,3.438,1.4955;-1.1345,1.6147,2.8333;-.8649,.7045,2.9845;-1.8868,1.5404,2.2176;-3.0506,1.354,.7849;-3.2293,.4175,.5123;-3.9015,1.7942,.8317;2.8722,.761,.6671;2.1516,1.3657,.917;2.5588,-.1174,.8985; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212066/Gau-24918.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212066/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF17/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF17 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 5 5 6 7 8 9 9 10 10 11 11 12 13 13 14 16 17 19 19 21 21 23 23 25 26 26 29 29 2 3 4 5 20 6 7 13 11 19 17 29 21 23 12 15 17 14 16 26 21 18 20 27 22 30 24 25 26 27 28 30 31 1.3786 1.3984 1.3899 1.5165 1.832 1.0327 1.0416 1.4887 1.4545 0.9604 0.9887 1.6837 0.9946 1.659 0.9993 0.9608 1.6118 0.9748 0.9775 1.8534 1.8172 0.9581 0.971 1.6641 0.9592 1.8517 0.9613 0.975 1.8552 0.9917 0.9591 0.9733 0.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 13 9 9 12 8 8 20 3 10 10 10 16 16 22 10 10 24 14 14 14 25 25 27 9 9 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 20 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 20 6 7 7 12 15 15 14 16 16 26 21 12 18 18 20 27 27 19 16 22 30 22 30 30 24 25 25 25 27 28 27 28 28 30 31 31 110.7862 111.2923 108.6819 109.5854 108.157 108.2448 112.4601 117.1333 114.8496 109.8795 106.7031 108.0244 105.5865 105.87 107.4832 104.5913 161.0438 163.8664 110.1596 106.4402 115.7238 103.7966 110.6771 110.0181 161.1667 97.4129 106.6461 114.0501 122.9144 97.5814 116.9078 103.022 104.5088 104.0989 91.036 100.3241 124.4854 114.8466 118.213 106.68 114.5883 107.2727 105.3364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 21 11 23 19 21 5 5 17 21 11 23 19 21 6 7 9 10 12 25 27 30 6 7 9 10 12 25 27 30 13 11 29 23 17 26 26 29 13 11 29 23 17 26 26 29 4 2 2 1 2 1 2 1 4 2 2 1 2 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.5669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.3774 175.3825 174.7945 173.6941 170.9962 177.2094 179.2322 181.0752 183.6431 182.7816 186.7274 182.1697 187.4394 173.7181 175.1213 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 12 12 18 18 8 8 8 20 20 20 16 16 22 22 30 30 6 16 6 14 13 13 13 13 13 13 8 27 10 10 16 16 22 22 10 10 10 24 24 24 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 11 11 11 11 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 13 13 13 13 14 14 14 16 16 16 19 19 21 21 21 21 21 21 23 23 23 23 23 23 3 3 3 5 5 5 5 5 5 20 11 11 11 11 13 13 13 13 17 17 17 17 29 29 29 29 26 26 26 26 26 26 23 23 23 23 23 23 14 14 16 16 26 26 26 21 21 21 20 20 29 29 29 29 29 29 26 26 26 26 26 26 20 20 20 6 7 6 7 6 7 19 12 15 12 15 14 16 14 16 9 18 9 18 30 31 30 31 14 25 28 14 25 28 24 25 24 25 24 25 26 26 21 21 25 27 28 10 22 30 3 3 9 31 9 31 9 31 14 27 28 14 27 28 -173.1702 63.6468 -54.1541 -125.1391 6.0395 114.5201 -114.3013 -4.1365 127.042 41.2559 -79.507 33.0016 53.3995 165.9082 -64.5461 46.8708 161.4724 -87.1106 24.6195 -95.1335 -88.5178 151.7292 -79.114 36.1779 45.9622 161.2542 -41.215 -135.5927 88.3701 71.6774 -22.7003 -158.7375 94.5987 -13.0038 -139.072 113.3255 -4.7406 -112.3432 39.6871 -73.6879 -61.6441 50.5811 54.1473 -61.35 -179.9752 -25.9736 -141.3349 89.6152 42.9145 -75.5383 139.7303 23.0413 38.512 -78.177 -93.5412 149.7698 7.3699 107.4686 -122.1897 -97.9014 2.1974 132.5391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1093.8319387470 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= 1.62D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 36 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00071 0.00145 0.00194 0.00246 0.00325 0.00367 0.00500 0.00570 0.00680 0.00811 0.01002 0.01206 0.01298 0.01423 0.01623 0.01845 0.02032 0.02254 0.02558 0.02861 0.03170 0.03279 0.03464 0.03556 0.03883 0.04193 0.04361 0.04661 0.04807 0.04972 0.05096 0.05261 0.05387 0.05765 0.06159 0.06518 0.06824 0.06974 0.07326 0.07696 0.07863 0.08217 0.08314 0.08707 0.09105 0.09279 0.09915 0.10160 0.10532 0.10749 0.11257 0.11362 0.11694 0.12140 0.12321 0.13279 0.13554 0.13979 0.15665 0.17409 0.20140 0.20631 0.21492 0.29483 0.31172 0.38429 0.39977 0.42067 0.45923 0.46536 0.46969 0.48242 0.48608 0.49576 0.50327 0.50867 0.51975 0.52226 0.52609 0.55266 0.55328 0.55482 0.55653 0.55716 0.55873 0.60146 -1.30835638e-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 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 2.62986 2.64994 2.65442 2.85397 3.44414 1.95009 1.93280 2.82847 2.88093 1.81822 1.86960 3.22737 1.88071 3.19158 1.87608 1.81906 3.14921 1.84650 1.84904 3.50276 3.46130 1.81497 1.84149 3.24298 1.81816 3.55515 1.82670 1.84370 3.58081 1.87077 1.81832 1.84186 1.82849 1.95011 1.93949 1.89848 1.91328 1.88915 1.87086 1.88261 2.03395 2.03191 1.94970 1.88901 1.98512 1.85344 1.86384 1.90163 1.83673 2.84210 2.83781 1.89865 1.87872 2.21515 1.83575 2.09220 1.99494 2.91422 1.68828 1.86972 1.95802 2.21189 1.65579 2.04776 1.74593 1.86619 1.79676 1.54906 1.83445 2.18926 1.91947 2.08303 1.86064 2.08048 1.87152 1.85455 3.12257 3.14924 2.95300 2.94553 2.96926 2.88712 3.06676 3.14655 3.17346 3.19384 3.16881 3.24828 3.18929 3.25201 3.11389 3.02417 2.96685 0.80887 -1.22636 -2.04939 0.31061 2.11168 -1.81150 0.04922 2.40922 0.89996 -1.39644 0.65673 0.97999 3.03316 -1.06266 0.90815 2.81364 -1.49873 0.30000 -1.95443 -1.79118 2.23757 -1.44451 0.61572 1.00443 3.06466 -1.29608 -2.91954 1.05869 0.88406 -0.73940 -3.04436 1.51877 -0.32054 -2.47964 1.96424 -0.13968 -1.97899 0.65499 -1.36457 -0.96600 1.02737 0.98373 -0.94261 -3.10227 -0.62471 -2.67134 1.34853 1.24350 -1.08714 2.58652 0.49669 0.86092 -1.22892 -1.49076 2.70259 0.21079 2.02764 -2.05482 -1.56051 0.25634 2.45706 -0.00007 -0.00003 0.00002 0.00004 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 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-0.00025 0.00378 0.00374 -0.00047 -0.00073 -0.00030 -0.00056 0.00002 -0.00024 -0.00004 -0.00008 -0.00039 0.00023 0.00019 -0.00012 2.62974 2.64978 2.65447 2.85404 3.44393 1.94997 1.93274 2.82872 2.88115 1.81820 1.86956 3.22739 1.88064 3.19176 1.87604 1.81905 3.14943 1.84648 1.84900 3.50293 3.46136 1.81496 1.84147 3.24324 1.81813 3.55528 1.82670 1.84369 3.58085 1.87071 1.81831 1.84184 1.82843 1.95014 1.93950 1.89844 1.91331 1.88917 1.87081 1.88298 2.03399 2.03177 1.94962 1.88896 1.98503 1.85332 1.86390 1.90186 1.83674 2.84176 2.83798 1.89858 1.87868 2.21530 1.83582 2.09201 1.99523 2.91449 1.68815 1.86984 1.95828 2.21170 1.65567 2.04782 1.74568 1.86633 1.79677 1.54902 1.83442 2.18961 1.91943 2.08281 1.86062 2.08070 1.87161 1.85454 3.12245 3.14919 2.95314 2.94542 2.96928 2.88694 3.06688 3.14656 3.17333 3.19370 3.16857 3.24837 3.18938 3.25192 3.11401 3.02410 2.96767 0.80964 -1.22555 -2.04940 0.31035 2.11164 -1.81179 0.04916 2.40891 0.89593 -1.39643 0.65650 0.97987 3.03280 -1.06336 0.90757 2.81329 -1.49897 0.30003 -1.95436 -1.79097 2.23782 -1.44451 0.61596 1.00462 3.06510 -1.29668 -2.92011 1.05853 0.88374 -0.73969 -3.04424 1.51855 -0.32071 -2.48013 1.96379 -0.13969 -1.97896 0.65520 -1.36464 -0.96546 1.02808 0.98380 -0.94248 -3.10236 -0.62519 -2.67177 1.34828 1.24727 -1.08339 2.58605 0.49596 0.86062 -1.22947 -1.49074 2.70235 0.21075 2.02757 -2.05521 -1.56028 0.25653 2.45694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.001107 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.384917e-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 3 5 5 6 7 8 9 9 10 10 11 11 12 13 13 14 16 17 19 19 21 21 23 23 25 26 26 29 29 2 3 4 5 20 6 7 13 11 19 17 29 21 23 12 15 17 14 16 26 21 18 20 27 22 30 24 25 26 27 28 30 31 1.3917 1.4023 1.4047 1.5103 1.8226 1.0319 1.0228 1.4968 1.5245 0.9622 0.9893 1.7079 0.9952 1.6889 0.9928 0.9626 1.6665 0.9771 0.9785 1.8536 1.8316 0.9604 0.9745 1.7161 0.9621 1.8813 0.9666 0.9756 1.8949 0.99 0.9622 0.9747 0.9676 -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|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 13 9 9 12 8 8 20 3 10 10 10 16 16 22 10 10 24 14 14 14 25 25 27 9 9 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 20 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 20 6 7 7 12 15 15 14 16 16 26 21 12 18 18 20 27 27 19 16 22 30 22 30 30 24 25 25 25 27 28 27 28 28 30 31 31 111.733 111.1248 108.7748 109.6227 108.2401 107.1927 107.8654 116.537 116.4197 111.7096 108.2325 113.7391 106.1944 106.7904 108.9554 105.2368 162.8403 162.5945 108.7846 107.643 126.9189 105.181 119.874 114.3014 166.9724 96.7312 107.1271 112.1863 126.7317 94.8699 117.3279 100.0344 106.9248 102.9468 88.7546 105.1061 125.4353 109.9778 119.349 106.6068 119.2028 107.2303 106.2577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 17 21 11 23 19 21 5 5 17 21 11 23 19 6 7 9 10 12 25 27 30 6 7 9 10 12 25 27 13 11 29 23 17 26 26 29 13 11 29 23 17 26 26 4 2 2 1 2 1 2 1 4 2 2 1 2 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.91 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.438 169.1946 168.7664 170.1261 165.42 175.7124 180.2842 181.8256 182.9937 181.5595 186.1125 182.733 186.3262 178.4129 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 12 12 18 18 8 8 8 20 20 20 16 16 22 22 30 30 6 16 6 14 13 13 13 13 13 13 8 27 10 10 16 16 22 22 10 10 10 24 24 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 11 11 11 11 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 13 13 13 13 14 14 14 16 16 16 19 19 21 21 21 21 21 21 23 23 23 23 23 3 3 3 5 5 5 5 5 5 20 11 11 11 11 13 13 13 13 17 17 17 17 29 29 29 29 26 26 26 26 26 26 23 23 23 23 23 23 14 14 16 16 26 26 26 21 21 21 20 20 29 29 29 29 29 29 26 26 26 26 26 20 20 20 6 7 6 7 6 7 19 12 15 12 15 14 16 14 16 9 18 9 18 30 31 30 31 14 25 28 14 25 28 24 25 24 25 24 25 26 26 21 21 25 27 28 10 22 30 3 3 9 31 9 31 9 31 14 27 28 14 27 169.9878 46.3447 -70.265 -117.4211 17.7969 120.9906 -103.7914 2.8199 138.0379 51.5638 -80.0104 37.6276 56.1491 173.7871 -60.8861 52.033 161.2098 -85.871 17.189 -111.9803 -102.6273 128.2034 -82.7642 35.278 57.5498 175.5919 -74.26 -167.2773 60.6586 50.6526 -42.3647 -174.4288 87.0192 -18.3657 -142.0727 112.5424 -8.003 -113.3879 37.528 -78.1839 -55.348 58.8641 56.3635 -54.0076 -177.7469 -35.7934 -153.0565 77.2653 71.247 -62.2883 148.1969 28.4581 49.3271 -70.4117 -85.4141 154.8471 12.0773 116.1753 -117.7327 -89.4109 14.6871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0335176564 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:-.004,-1.4607,.0687;1.2302,-2.0635,-.049;-1.0154,-2.4193,.1856;-.0452,-.6041,1.1625;-.2678,-.6457,-1.1828;-.4959,.3533,-1.0548;.4463,-.7526,-1.9334;-3.4049,-1.0988,-1.0658;3.235,.7452,-.977;.1015,2.2221,1.9082;1.5068,-.8543,-2.9236;2.2426,-.2503,-2.6195;-.8521,1.7885,-.8825;-1.7045,1.7966,-.4096;1.8686,-1.7433,-2.8815;-.2155,2.175,-.2493;3.3681,.6931,-1.9553;3.3946,1.5962,-2.2739;-3.4392,-1.1131,-.1061;-2.6903,-1.6782,.1439;.761,2.5455,1.2377;.9997,3.438,1.4955;-1.1345,1.6147,2.8333;-.8649,.7045,2.9845;-1.8868,1.5404,2.2176;-3.0506,1.354,.7849;-3.2293,.4175,.5123;-3.9015,1.7942,.8317;2.8722,.761,.6671;2.1516,1.3656,.917;2.5588,-.1174,.8985; 0.000000 1.378590 0.000000 1.398376 2.285660 0.000000 1.389903 2.285588 2.278228 0.000000 1.516514 2.353647 2.361558 2.356153 0.000000 2.189677 3.135611 3.081538 2.456876 1.032676 0.000000 2.170777 2.425647 3.066683 3.138149 1.041574 1.697882 0.000000 3.603320 4.842388 3.003263 4.061729 3.171796 3.251314 3.962903 0.000000 4.055961 3.573439 5.425105 4.142205 3.774501 3.752247 3.306805 6.891794 0.000000 4.117961 4.844635 5.075096 2.926587 4.232549 3.553663 4.870885 5.671609 4.508301 0.000000 3.406472 3.130867 4.298622 4.378069 2.494678 2.993591 1.454485 5.257024 3.055228 5.897925 0.000000 3.706569 3.304615 4.815376 4.434266 2.919377 3.211220 1.987371 5.918457 2.161920 5.585468 0.999312 0.000000 3.490081 4.457355 4.344253 3.249213 2.521229 1.488680 3.040947 3.858321 4.219191 2.980805 4.088355 4.092759 0.000000 3.705433 4.862376 4.313125 3.314873 2.937101 1.989971 3.666928 3.421324 5.081896 2.968960 4.864114 4.965127 0.974772 0.000000 3.505763 2.921224 4.264034 4.616770 2.941954 3.650192 1.975712 5.614501 3.418654 6.464442 0.960786 1.561310 4.885902 5.604333 0.000000 3.655701 4.482773 4.683648 3.121851 2.971603 2.011458 3.441682 4.642883 3.805280 2.181234 4.392596 4.188347 0.977478 1.544576 5.160014 0.000000 4.484020 3.975365 5.786663 4.801464 3.950837 3.982072 3.259947 7.062273 0.988724 5.285447 2.606962 1.611795 4.490083 5.416443 3.007044 4.236644 0.000000 5.136464 4.798841 6.451515 5.336926 4.430621 4.262303 3.784915 7.413252 1.559395 5.359750 3.160856 2.203710 4.472972 5.432881 3.721649 4.179373 0.958094 0.000000 3.457161 4.765496 2.768788 3.658965 3.381637 3.422521 4.308876 0.960382 6.982653 5.264728 5.698121 6.272529 3.964240 3.401208 6.022746 4.607009 7.281601 7.664301 0.000000 2.696130 3.944102 1.832000 3.031153 2.948688 3.221758 3.874345 1.519829 6.499173 5.110672 5.263522 5.831745 4.055942 3.654198 5.471900 4.596395 6.836265 7.320845 0.970973 0.000000 4.242830 4.808195 5.376959 3.252059 4.135338 3.411918 4.586138 5.995139 3.777158 0.994582 5.425096 4.988997 2.769535 3.058263 6.048925 1.817202 4.519329 4.490968 5.730041 5.563098 0.000000 5.200059 5.718849 6.331215 4.188274 5.045436 4.272733 5.442888 6.822249 4.285009 1.567075 6.181407 5.664104 3.435819 3.692697 6.838141 2.473142 5.005267 4.830794 6.556063 6.451277 0.959158 0.000000 4.287111 5.237225 4.826732 2.983546 4.689299 4.137220 5.552015 5.265033 5.862397 1.659044 6.798166 6.679585 3.730587 3.297701 7.277025 3.265195 6.637368 6.826256 4.625247 4.527323 2.646792 3.109542 0.000000 3.732422 4.610062 4.196913 2.388306 4.421015 4.071289 5.294126 5.109630 5.701236 2.096468 6.554410 6.478645 4.016048 3.663042 6.919104 3.611351 6.505387 6.825640 4.413949 4.132598 3.013982 3.628482 0.961278 0.000000 4.143526 5.276406 4.535065 3.017211 4.354545 3.748605 5.285029 4.477725 6.088551 2.124505 6.609278 6.607238 3.277560 2.645956 7.133489 3.046554 6.763505 6.933245 3.853632 3.912156 2.996863 3.529048 0.974992 1.526853 0.000000 4.209192 5.540768 4.328870 3.606885 3.951531 3.303426 4.904671 3.093023 6.556242 3.457007 6.276944 6.494771 2.793304 1.853391 6.872814 3.127530 7.010420 7.138372 2.651739 3.120149 4.019091 4.610090 2.816985 3.168230 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1.894885 0.000000 3.750533 5.110989 3.736825 3.162474 3.675174 3.262961 4.659362 2.348543 6.797359 4.113441 6.146570 6.550019 3.153726 2.317805 6.709651 3.652280 7.284998 7.798929 1.716109 2.295877 4.667201 5.427424 3.289393 3.273857 2.419183 0.989971 0.000000 5.120686 6.428408 5.275227 4.354985 4.864453 4.200829 5.786801 3.613042 7.581221 4.268594 7.197828 7.503794 3.512689 2.535693 7.877111 3.895394 8.081321 8.446728 3.155191 3.848961 4.839095 5.386047 3.483328 3.874648 2.510723 0.962213 1.565371 0.000000 3.491226 2.937785 4.860986 3.347498 3.662471 3.608650 3.629778 7.069169 1.707852 3.381508 4.039277 3.447324 4.055672 4.713372 4.452980 3.476536 2.685888 3.199855 6.493135 5.891323 2.851662 3.402287 4.548753 4.183624 5.021257 5.897633 6.028344 6.811234 0.000000 3.515963 3.333688 4.894775 3.042679 3.612840 3.313704 3.789229 6.751325 2.343299 2.437997 4.442475 3.930295 3.451569 4.033459 4.992018 2.734827 3.283339 3.659518 6.122725 5.636749 1.881303 2.475262 3.738491 3.519684 4.216769 5.184291 5.435203 6.063299 0.974669 0.000000 2.732858 2.033275 4.041801 2.734122 3.206289 3.377739 3.247957 6.492045 2.198177 3.587943 3.819099 3.418137 4.119703 4.683080 4.102621 3.699353 3.059076 3.768948 5.912653 5.221538 3.285446 3.990898 4.431372 3.882930 4.866991 5.686515 5.667480 6.634887 0.967593 1.553790 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:-.0521,-1.2353,-.8045;-1.2322,-1.2352,-1.5421;.6817,-2.4143,-.9989;.7457,-.1247,-1.1256;-.3958,-1.1289,.6623;-.0547,-.2894,1.1561;-1.359,-1.3551,.9216;3.0773,-2.7089,.9943;-3.391,1.0577,-.0395;.8857,2.7826,-.4316;-2.8062,-1.618,1.3223;-3.3362,-.802,1.1252;.4906,.9138,1.8598;1.4639,.8653,1.7889;-3.221,-2.3331,.8292;.2361,1.7163,1.361;-4.0186,.6204,.588;-4.4183,1.3079,1.1264;3.0808,-1.9995,.3443;2.322,-2.1837,-.2387;.0127,2.9423,.0187;-.0843,3.8943,.1192;2.3315,2.167,-1.0504;1.9889,1.4403,-1.588;2.7799,1.7044,-.3177;3.1813,.579,1.153;3.194,-.367,.8614;3.9919,.7243,1.6506;-2.17,1.5197,-1.1406;-1.3962,2.0136,-.813;-1.8245,.7099,-1.5418; 0.5671442 0.3875843 0.3064143 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.41D-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 8.31646206e-01 9.34894641e-01 1.41515391e+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 -0.000989750 -0.001086718 -0.002911015 0.008256901 -0.001348583 -0.002445293 -0.006926970 -0.003222057 -0.000466371 -0.000833311 0.008685933 0.007193499 -0.000044511 0.001118549 -0.001411715 0.000747847 -0.003401453 0.000180389 -0.002149765 0.000236213 0.002803153 -0.000791307 -0.000740558 -0.003436743 0.000413998 0.000840483 0.001870246 -0.000679831 0.000241356 0.001409812 -0.000023915 0.000665813 -0.001660899 0.000024453 -0.000898941 -0.000528218 0.000216472 0.000450783 -0.001201817 -0.001766160 0.000908894 0.001222932 0.001364473 -0.002846089 -0.000929287 0.001026929 0.001229246 0.001127644 0.000008812 -0.001527031 -0.001373754 0.001544688 0.003421026 -0.001324345 -0.001120973 0.001767494 0.001561292 0.003287378 -0.003363609 0.000940169 0.001325988 -0.001709740 -0.003022827 0.001030283 0.003087992 0.001009714 0.000549194 0.002375836 0.000316238 0.001122669 -0.004195841 0.000356958 -0.002260669 -0.000662142 -0.001312868 0.003756267 0.001734498 0.000507971 -0.001614542 -0.001375797 -0.000189152 -0.003089498 0.001468810 0.000393090 0.002333864 0.000894163 -0.001644990 -0.002502621 0.001723309 0.001517980 -0.002216394 -0.004471841 0.001448204 0.008685933 0.002400438 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99173953199 -1012.99174074448 -0.000001212483 -1012.99174073486 0.000000009618 -1012.99174076594 -0.000000031081 -1012.99174076625 -0.000000000307 -1012.99174076621 0.000000000032 -1012.99174077 6 1.009876671549e+03 -4.585757043888e+03 1.471134027834e+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) PT28089.500S Fri Sep 30 00:08:06 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 1.018166 -0.391789 -0.365458 -0.468869 -1.023628 0.550703 0.590380 0.253693 0.415717 0.409996 -0.649320 0.426138 -0.672696 0.357513 0.259680 0.374783 -0.681569 0.266058 -0.539134 0.285500 -0.780265 0.304828 -0.550960 0.255001 0.366001 -0.790551 0.440513 0.306620 -0.609385 0.377391 0.264945 -0.00000 -24.65361 -24.65137 -24.64980 -19.16798 -19.15815 -19.15136 -19.15091 -19.14334 -19.14063 -19.13466 -19.13029 -19.12271 -6.87280 -1.21107 -1.16706 -1.16624 -1.06966 -1.05207 -1.04381 -1.03635 -1.03501 -1.02651 -1.02012 -1.01862 -1.00579 -0.59958 -0.59513 -0.57347 -0.56662 -0.56211 -0.55966 -0.55082 -0.54699 -0.54554 -0.53751 -0.53297 -0.51418 -0.50375 -0.46202 -0.44831 -0.44048 -0.43380 -0.42957 -0.42431 -0.41404 -0.41029 -0.40149 -0.39922 -0.39665 -0.38594 -0.37915 -0.37459 -0.36566 -0.35651 -0.34793 -0.34480 -0.34307 -0.33894 -0.33127 -0.33089 -0.31754 -0.01908 0.00283 0.00996 0.02957 0.03634 0.04112 0.06393 0.07085 0.07277 0.09155 0.09558 0.10564 0.11625 0.12378 0.12495 0.13080 0.13601 0.14127 0.14421 0.15238 0.15508 0.16223 0.16518 0.17373 0.18201 0.18235 0.18681 0.18982 0.19713 0.20673 0.21103 0.21241 0.21567 0.21748 0.22409 0.22926 0.23462 0.24018 0.24625 0.24799 0.25435 0.25619 0.26192 0.26681 0.27264 0.27576 0.28381 0.28425 0.29052 0.29905 0.30010 0.30760 0.31003 0.31574 0.32424 0.33960 0.34820 0.35808 0.36601 0.36890 0.37507 0.39394 0.40469 0.40958 0.42161 0.42994 0.43693 0.44137 0.45745 0.46899 0.48647 0.48801 0.50376 0.51094 0.51892 0.52606 0.53282 0.53709 0.54875 0.55580 0.56273 0.56581 0.58261 0.58386 0.60416 0.60810 0.61606 0.62389 0.63008 0.63979 0.64541 0.66319 0.67900 0.69123 0.70764 0.78665 0.91239 0.93095 0.94363 0.95209 0.95545 0.96443 0.96910 0.98179 0.99082 0.99688 1.00043 1.00774 1.01626 1.02265 1.02809 1.03671 1.05085 1.05727 1.06193 1.06877 1.07203 1.07931 1.08767 1.09423 1.10156 1.11661 1.13321 1.15864 1.17675 1.21983 1.23719 1.24628 1.25790 1.26051 1.27622 1.29614 1.30477 1.31166 1.32189 1.32435 1.33544 1.34232 1.34939 1.37010 1.37534 1.38472 1.38617 1.39031 1.40017 1.40979 1.41874 1.42525 1.43572 1.43882 1.45155 1.46549 1.48368 1.49314 1.50378 1.51724 1.52238 1.52986 1.53958 1.56521 1.57540 1.58920 1.59065 1.60916 1.62022 1.62522 1.64696 1.65271 1.66930 1.68424 1.70589 1.71391 1.72301 1.74176 1.75244 1.76709 1.77512 1.81300 1.83716 1.86626 1.90920 1.97197 2.00038 2.01153 2.01363 2.02120 2.03183 2.06679 2.09257 2.12825 2.15821 2.18089 2.19806 2.22960 2.25959 2.27676 2.29037 2.29724 2.29871 2.31099 2.32639 2.35217 2.37147 2.39685 2.40867 2.44187 2.47403 2.48462 2.50631 2.52465 2.57672 2.62764 2.66123 2.67650 2.68583 2.69170 2.70331 2.72025 2.73751 2.75587 2.78768 2.81868 2.88279 2.89999 3.05462 3.07268 3.09225 3.10106 3.11244 3.12030 3.12175 3.13122 3.13666 3.13955 3.14692 3.15892 3.16431 3.18094 3.19204 3.22067 3.23407 3.26885 3.28664 3.29168 3.29447 3.30161 3.31023 3.33482 3.34263 3.34655 3.47649 3.62156 3.66140 3.68111 3.69475 3.69953 3.70881 3.73901 3.74424 3.77207 3.79586 3.80430 3.81225 3.81610 3.83649 3.85463 3.86707 3.88248 3.88799 3.88941 3.90041 3.90622 3.91783 3.92640 3.93826 3.94603 3.96576 3.98444 4.09639 4.24515 4.25678 4.37868 4.65503 4.68927 4.96286 4.96998 4.98464 4.99293 4.99679 5.00959 5.02620 5.06861 5.10772 5.33826 5.37298 5.38323 5.39158 5.40597 5.42050 5.44714 5.47321 5.57200 5.62708 5.63249 5.64354 5.64618 5.65242 5.66836 5.68144 5.72535 5.80941 6.33274 6.36433 6.41122 6.41496 6.43705 6.45693 6.50075 6.64420 6.66073 14.56689 49.86369 49.87560 49.88012 49.89382 49.90292 49.91467 49.93185 49.94440 49.97110 66.83329 66.85019 66.86651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.958772 -0.345544 -0.342385 -0.478990 -0.965130 0.530867 0.585629 0.263369 0.404637 0.398386 -0.656979 0.417000 -0.648588 0.354408 0.259799 0.361807 -0.697429 0.281394 -0.582401 0.302666 -0.772354 0.308286 -0.535896 0.261948 0.342385 -0.758242 0.415898 0.308158 -0.606628 0.373211 0.261949 -0.00000 6.95302006e-01 5.89643313e-01 1.51569249e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7673 1.4987 3.8525 4.4957 -70.6700 -69.5151 -87.3784 -2.9826 5.2031 0.5706 5.1845 6.3394 -11.5239 -2.9826 5.2031 0.5706 24.1771 22.8731 -12.6047 -16.3026 -9.8065 64.4530 21.5265 0.1836 30.8422 -13.9600 -2140.1123 -1104.9110 -679.4403 -13.2260 73.7672 -54.3052 6.2899 27.6544 10.8831 -543.0508 -449.5134 -365.5013 69.0139 32.1569 -33.1203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9917408 7.607E-9 2.124E-5 5.8601653,1.5557811,-7.4159464,2.125528,-0.6583828,4.9466972 C01 [X(B1F3H18O9)] -0.9817721 1.3319797 -0.6248211 0.000068242 -0.000098510 0.000039950 -0.000060257 0.000028812 -0.000003444 0.000025871 0.000037973 0.000007895 -0.000001394 0.000022009 0.000006607 -0.000033932 0.000040311 -0.000028381 0.000005904 -0.000023316 -0.000012158 -0.000003260 0.000000712 -0.000000715 -0.000003339 0.000007817 0.000003434 -0.000002124 0.000003119 0.000012925 0.000003588 0.000006781 -0.000011645 -0.000005250 0.000004129 0.000004661 0.000006782 -0.000009950 -0.000000605 0.000018281 -0.000020600 0.000002439 -0.000011127 0.000012588 0.000013389 0.000006603 0.000003514 -0.000001459 -0.000010744 0.000023861 -0.000000746 -0.000011248 0.000000907 -0.000011196 0.000003466 -0.000000010 0.000005190 0.000018422 -0.000025323 0.000020336 -0.000023808 -0.000035096 -0.000039023 -0.000005011 -0.000003339 0.000010024 -0.000000969 -0.000003235 -0.000000610 0.000002933 -0.000003438 -0.000004617 -0.000004577 0.000000722 0.000002875 -0.000016337 0.000004525 -0.000002073 0.000022304 -0.000034344 -0.000013675 0.000004996 0.000063476 -0.000002489 0.000000059 -0.000000375 0.000013924 -0.000004297 -0.000003533 0.000003526 0.000005501 -0.000000110 -0.000010275 0.000004724 -0.000000077 -0.000004063 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:-.0407,-1.386,.0549;1.2717,-1.8447,.1175;-.9591,-2.4447,.0088;-.3377,-.551,1.1447;-.2078,-.5604,-1.1986;-.4508,.4339,-1.0668;.5042,-.6831,-1.9226;-3.8756,-1.509,-.6367;3.327,.7467,-.9944;.1045,2.2988,1.9424;1.5915,-.7961,-2.9852;2.3611,-.2361,-2.7029;-.8483,1.8605,-.8503;-1.7104,1.8467,-.3906;1.9349,-1.6886,-3.0949;-.2257,2.2713,-.217;3.5526,.6559,-1.9534;3.9166,1.4946,-2.2475;-3.4583,-1.2387,.187;-2.6281,-1.7471,.2313;.7768,2.6102,1.278;1.0934,3.4685,1.5761;-1.1502,1.549,2.7885;-.8594,.6284,2.7401;-1.9329,1.5619,2.2062;-3.1114,1.387,.7327;-3.2849,.4296,.5502;-3.9694,1.8215,.7609;2.739,.653,.6063;2.0692,1.2949,.9052;2.3425,-.2228,.7152; Gaussian 16 GINC-CIBELES2-052 LAMSABHI Optimization 9Agua-BF3 CONF17 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0407,-1.386,.0549;1.2717,-1.8447,.1175;-.9591,-2.4447,.0088;-.3377,-.551,1.1447;-.2078,-.5604,-1.1986;-.4508,.4339,-1.0668;.5042,-.6831,-1.9226;-3.8756,-1.509,-.6367;3.327,.7467,-.9944;.1045,2.2988,1.9424;1.5915,-.7961,-2.9852;2.3611,-.2361,-2.7029;-.8483,1.8605,-.8503;-1.7104,1.8467,-.3906;1.9349,-1.6886,-3.0949;-.2257,2.2713,-.217;3.5526,.6559,-1.9534;3.9166,1.4946,-2.2475;-3.4583,-1.2387,.187;-2.6281,-1.7471,.2313;.7768,2.6102,1.278;1.0934,3.4685,1.5761;-1.1502,1.549,2.7885;-.8594,.6284,2.7401;-1.9329,1.5619,2.2062;-3.1114,1.387,.7327;-3.2849,.4296,.5502;-3.9694,1.8215,.7609;2.739,.653,.6063;2.0692,1.2949,.9052;2.3425,-.2228,.7152; Optimization 9Agua-BF3 CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF17/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 3 5 5 6 7 8 9 9 10 10 11 11 12 13 13 14 16 17 19 19 21 21 23 23 25 26 26 29 29 2 3 4 5 20 6 7 13 11 19 17 29 21 23 12 15 17 14 16 26 21 18 20 27 22 30 24 25 26 27 28 30 31 1.3917 1.4023 1.4047 1.5103 1.8226 1.0319 1.0228 1.4968 1.5245 0.9622 0.9893 1.7079 0.9952 1.6889 0.9928 0.9626 1.6665 0.9771 0.9785 1.8536 1.8316 0.9604 0.9745 1.7161 0.9621 1.8813 0.9666 0.9756 1.8949 0.99 0.9622 0.9747 0.9676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 13 9 9 12 8 8 20 3 10 10 10 16 16 22 10 10 24 14 14 14 25 25 27 9 9 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 20 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 20 6 7 7 12 15 15 14 16 16 26 21 12 18 18 20 27 27 19 16 22 30 22 30 30 24 25 25 25 27 28 27 28 28 30 31 31 111.733 111.1248 108.7748 109.6227 108.2401 107.1927 107.8654 116.537 116.4197 111.7096 108.2325 113.7391 106.1944 106.7904 108.9554 105.2368 162.8403 162.5945 108.7846 107.643 126.9189 105.181 119.874 114.3014 166.9724 96.7312 107.1271 112.1863 126.7317 94.8699 117.3279 100.0344 106.9248 102.9468 88.7546 105.1061 125.4353 109.9778 119.349 106.6068 119.2028 107.2303 106.2577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 21 11 23 19 21 5 5 17 21 11 23 19 21 6 7 9 10 12 25 27 30 6 7 9 10 12 25 27 30 13 11 29 23 17 26 26 29 13 11 29 23 17 26 26 29 4 2 2 1 2 1 2 1 4 2 2 1 2 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.91 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.438 169.1946 168.7664 170.1261 165.42 175.7124 180.2842 181.8256 182.9937 181.5595 186.1125 182.733 186.3262 178.4129 173.2722 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 12 12 18 18 8 8 8 20 20 20 16 16 22 22 30 30 6 16 6 14 13 13 13 13 13 13 8 27 10 10 16 16 22 22 10 10 10 24 24 24 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 11 11 11 11 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 13 13 13 13 14 14 14 16 16 16 19 19 21 21 21 21 21 21 23 23 23 23 23 23 3 3 3 5 5 5 5 5 5 20 11 11 11 11 13 13 13 13 17 17 17 17 29 29 29 29 26 26 26 26 26 26 23 23 23 23 23 23 14 14 16 16 26 26 26 21 21 21 20 20 29 29 29 29 29 29 26 26 26 26 26 26 20 20 20 6 7 6 7 6 7 19 12 15 12 15 14 16 14 16 9 18 9 18 30 31 30 31 14 25 28 14 25 28 24 25 24 25 24 25 26 26 21 21 25 27 28 10 22 30 3 3 9 31 9 31 9 31 14 27 28 14 27 28 169.9878 46.3447 -70.265 -117.4211 17.7969 120.9906 -103.7914 2.8199 138.0379 51.5638 -80.0104 37.6276 56.1491 173.7871 -60.8861 52.033 161.2098 -85.871 17.189 -111.9803 -102.6273 128.2034 -82.7642 35.278 57.5498 175.5919 -74.26 -167.2773 60.6586 50.6526 -42.3647 -174.4288 87.0192 -18.3657 -142.0727 112.5424 -8.003 -113.3879 37.528 -78.1839 -55.348 58.8641 56.3635 -54.0076 -177.7469 -35.7934 -153.0565 77.2653 71.247 -62.2883 148.1969 28.4581 49.3271 -70.4117 -85.4141 154.8471 12.0773 116.1753 -117.7327 -89.4109 14.6871 140.779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00029 0.00039 0.00047 0.00072 0.00096 0.00120 0.00175 0.00205 0.00271 0.00371 0.00391 0.00402 0.00482 0.00550 0.00579 0.00666 0.00861 0.00885 0.01012 0.01065 0.01096 0.01134 0.01169 0.01259 0.01317 0.01368 0.01443 0.01495 0.01527 0.01592 0.01644 0.01723 0.01781 0.01867 0.01950 0.02046 0.02086 0.02338 0.02415 0.02563 0.02573 0.02852 0.02955 0.03158 0.03176 0.03450 0.03755 0.04139 0.04881 0.05438 0.05618 0.05755 0.06106 0.06441 0.06993 0.07193 0.07663 0.08953 0.09805 0.10995 0.12483 0.15658 0.16977 0.21596 0.25933 0.28370 0.30425 0.33338 0.35960 0.40031 0.40801 0.42490 0.43703 0.44089 0.45149 0.46366 0.48444 0.48744 0.49012 0.51450 0.52383 0.53825 0.53962 0.53984 0.54014 0.54563 Angle between quadratic step and forces= 81.21 degrees. 1 2 3 0.00205882 0.00001579 0.00000000 0.00001291 0.00000445 0.00000445 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 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 2.62986 2.64994 2.65442 2.85397 3.44414 1.95009 1.93280 2.82847 2.88093 1.81822 1.86960 3.22737 1.88071 3.19158 1.87608 1.81906 3.14921 1.84650 1.84904 3.50276 3.46130 1.81497 1.84149 3.24298 1.81816 3.55515 1.82670 1.84370 3.58081 1.87077 1.81832 1.84186 1.82849 1.95011 1.93949 1.89848 1.91328 1.88915 1.87086 1.88261 2.03395 2.03191 1.94970 1.88901 1.98512 1.85344 1.86384 1.90163 1.83673 2.84210 2.83781 1.89865 1.87872 2.21515 1.83575 2.09220 1.99494 2.91422 1.68828 1.86972 1.95802 2.21189 1.65579 2.04776 1.74593 1.86619 1.79676 1.54906 1.83445 2.18926 1.91947 2.08303 1.86064 2.08048 1.87152 1.85455 3.12257 3.14924 2.95300 2.94553 2.96926 2.88712 3.06676 3.14655 3.17346 3.19384 3.16881 3.24828 3.18929 3.25201 3.11389 3.02417 2.96685 0.80887 -1.22636 -2.04939 0.31061 2.11168 -1.81150 0.04922 2.40922 0.89996 -1.39644 0.65673 0.97999 3.03316 -1.06266 0.90815 2.81364 -1.49873 0.30000 -1.95443 -1.79118 2.23757 -1.44451 0.61572 1.00443 3.06466 -1.29608 -2.91954 1.05869 0.88406 -0.73940 -3.04436 1.51877 -0.32054 -2.47964 1.96424 -0.13968 -1.97899 0.65499 -1.36457 -0.96600 1.02737 0.98373 -0.94261 -3.10227 -0.62471 -2.67134 1.34853 1.24350 -1.08714 2.58652 0.49669 0.86092 -1.22892 -1.49076 2.70259 0.21079 2.02764 -2.05482 -1.56051 0.25634 2.45706 -0.00007 -0.00003 0.00002 0.00004 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00003 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00017 -0.00013 0.00063 -0.00091 -0.00026 -0.00004 0.00083 0.00032 -0.00001 0.00005 -0.00051 -0.00004 0.00025 -0.00003 -0.00000 -0.00007 -0.00003 -0.00003 0.00004 0.00034 -0.00001 0.00001 0.00176 -0.00001 0.00003 -0.00002 0.00004 -0.00127 -0.00019 0.00001 -0.00000 -0.00001 0.00005 0.00005 -0.00002 0.00037 -0.00032 -0.00016 0.00158 -0.00022 -0.00043 -0.00055 -0.00037 0.00022 -0.00009 -0.00028 0.00087 -0.00005 -0.00145 -0.00090 0.00096 0.00008 0.00124 0.00025 -0.00112 0.00112 0.00157 -0.00007 -0.00003 0.00035 0.00037 -0.00052 -0.00006 0.00012 -0.00008 -0.00005 0.00002 -0.00012 0.00131 0.00100 -0.00188 -0.00009 -0.00063 -0.00038 -0.00001 0.00038 -0.00015 0.00019 0.00044 -0.00022 0.00091 0.00114 0.00029 0.00036 0.00050 -0.00014 -0.00015 0.00016 0.00016 -0.00037 0.00004 0.00565 0.00529 0.00545 0.00157 -0.00012 0.00171 0.00002 0.00153 -0.00016 -0.02847 0.00009 -0.00023 -0.00158 -0.00190 -0.00237 -0.00211 -0.00102 -0.00076 0.00104 -0.00159 0.00107 -0.00157 -0.00036 -0.00101 0.00245 0.00181 0.00007 -0.00044 0.00140 0.00071 0.00021 0.00204 0.00140 0.00137 0.00184 0.00181 0.00187 0.00185 -0.00346 -0.00430 0.00069 0.00073 0.00384 0.00281 0.00202 0.00007 -0.00001 0.00033 0.02431 0.02472 -0.00204 -0.00126 -0.00179 -0.00102 -0.00183 -0.00106 -0.00135 -0.00145 -0.00226 -0.00160 -0.00169 -0.00250 -0.00026 -0.00017 -0.00013 0.00063 -0.00091 -0.00026 -0.00004 0.00083 0.00032 -0.00001 0.00005 -0.00051 -0.00004 0.00025 -0.00003 -0.00000 -0.00007 -0.00002 -0.00003 0.00004 0.00034 -0.00001 0.00001 0.00176 -0.00001 0.00003 -0.00002 0.00004 -0.00127 -0.00019 0.00001 -0.00000 -0.00001 0.00005 0.00005 -0.00001 0.00037 -0.00032 -0.00016 0.00155 -0.00022 -0.00043 -0.00055 -0.00037 0.00022 -0.00009 -0.00028 0.00087 -0.00005 -0.00145 -0.00090 0.00096 0.00008 0.00124 0.00025 -0.00112 0.00110 0.00154 -0.00007 -0.00003 0.00035 0.00037 -0.00052 -0.00006 0.00012 -0.00008 -0.00005 0.00002 -0.00013 0.00132 0.00100 -0.00188 -0.00009 -0.00063 -0.00038 -0.00001 0.00038 -0.00015 0.00019 0.00044 -0.00022 0.00091 0.00113 0.00030 0.00036 0.00050 -0.00014 -0.00016 0.00016 0.00016 -0.00038 0.00004 0.00565 0.00529 0.00546 0.00157 -0.00012 0.00171 0.00002 0.00153 -0.00016 -0.02847 0.00009 -0.00023 -0.00158 -0.00190 -0.00237 -0.00211 -0.00102 -0.00076 0.00105 -0.00159 0.00107 -0.00157 -0.00037 -0.00101 0.00245 0.00181 0.00007 -0.00043 0.00140 0.00070 0.00020 0.00203 0.00140 0.00137 0.00184 0.00181 0.00187 0.00185 -0.00346 -0.00430 0.00068 0.00073 0.00384 0.00281 0.00202 0.00007 -0.00001 0.00033 0.02431 0.02472 -0.00204 -0.00126 -0.00179 -0.00102 -0.00183 -0.00106 -0.00135 -0.00145 -0.00226 -0.00160 -0.00170 -0.00250 2.62960 2.64978 2.65429 2.85460 3.44323 1.94983 1.93275 2.82931 2.88125 1.81820 1.86965 3.22687 1.88066 3.19183 1.87605 1.81906 3.14914 1.84647 1.84901 3.50280 3.46164 1.81496 1.84149 3.24474 1.81815 3.55518 1.82668 1.84375 3.57954 1.87059 1.81833 1.84185 1.82847 1.95016 1.93954 1.89847 1.91365 1.88882 1.87070 1.88415 2.03373 2.03148 1.94915 1.88864 1.98534 1.85335 1.86357 1.90250 1.83668 2.84065 2.83691 1.89961 1.87880 2.21639 1.83601 2.09108 1.99604 2.91576 1.68820 1.86969 1.95837 2.21226 1.65527 2.04770 1.74605 1.86611 1.79671 1.54908 1.83432 2.19058 1.92047 2.08115 1.86055 2.07986 1.87114 1.85454 3.12295 3.14909 2.95319 2.94597 2.96904 2.88804 3.06789 3.14685 3.17382 3.19434 3.16867 3.24812 3.18945 3.25217 3.11352 3.02421 2.97250 0.81416 -1.22089 -2.04782 0.31050 2.11339 -1.81148 0.05074 2.40906 0.87149 -1.39636 0.65650 0.97841 3.03126 -1.06503 0.90604 2.81262 -1.49949 0.30105 -1.95602 -1.79012 2.23600 -1.44487 0.61471 1.00689 3.06647 -1.29601 -2.91997 1.06009 0.88476 -0.73920 -3.04232 1.52017 -0.31917 -2.47780 1.96605 -0.13780 -1.97715 0.65153 -1.36887 -0.96532 1.02811 0.98757 -0.93980 -3.10025 -0.62464 -2.67135 1.34887 1.26781 -1.06242 2.58448 0.49542 0.85913 -1.22993 -1.49259 2.70153 0.20943 2.02619 -2.05708 -1.56211 0.25464 2.45456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.009500 0.002071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.310068e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1091.7879059451 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) -0.0333022067 0.000000 1.391662 0.000000 1.402290 2.312652 0.000000 1.404659 2.306256 2.294005 0.000000 1.510258 2.360192 2.360732 2.346925 0.000000 2.176781 3.092156 3.114720 2.423566 1.031941 0.000000 2.168311 2.469937 2.995807 3.183487 1.022793 1.700541 0.000000 3.898728 5.213112 3.130218 4.075316 3.829989 3.960970 4.638783 0.000000 4.122035 3.489418 5.437143 4.437338 3.774263 3.791452 3.297656 7.556098 0.000000 4.142662 4.675601 5.231721 2.992216 4.258919 3.583566 4.897946 6.082148 4.628041 0.000000 3.500628 3.290709 4.264704 4.564862 2.546544 3.060035 1.524522 5.992765 3.058703 6.005915 0.000000 3.833585 3.424766 4.822350 4.710253 2.994517 3.321471 2.063213 6.692255 2.194954 5.752976 0.992778 0.000000 3.465770 4.377171 4.391506 3.171156 2.528308 1.496764 3.073921 4.534783 4.323739 2.983112 4.191422 4.257706 0.000000 3.665595 4.772552 4.374913 3.160748 2.950372 2.009984 3.694749 4.001186 5.191371 2.990138 4.961739 5.124627 0.977123 0.000000 3.730387 3.283865 4.310430 4.942969 3.075693 3.782780 2.105312 6.311657 3.504446 6.680166 0.962605 1.563738 5.037948 5.753256 0.000000 3.672077 4.392677 4.778034 3.135641 2.997057 2.036952 3.488610 5.271516 3.943463 2.184656 4.513787 4.377027 0.978472 1.553936 5.350873 0.000000 4.595093 3.967914 5.815496 5.117568 4.023662 4.106436 3.329739 7.848563 0.989348 5.455844 2.649358 1.666490 4.694273 5.617831 3.068743 4.461022 0.000000 5.409217 4.872367 6.661991 5.812981 4.725882 4.646886 4.061160 8.505053 1.573927 5.721387 3.346339 2.371183 4.979000 5.935948 3.844325 4.678159 0.960442 0.000000 3.423279 4.769133 2.780641 3.335880 3.598012 3.662570 4.523272 0.962160 7.167829 5.318688 5.979873 6.574316 4.182476 3.592787 6.329242 4.788805 7.571241 8.233278 0.000000 2.618446 3.902706 1.822559 2.740635 3.051417 3.344048 3.947507 1.538313 6.571566 5.173445 5.390334 5.982066 4.165675 3.760902 5.646955 4.703229 6.982083 7.712801 0.974473 0.000000 4.258430 4.630107 5.493324 3.354603 4.141945 3.426646 4.600456 6.502273 3.891024 0.995228 5.517388 5.143810 2.780759 3.090856 6.240480 1.831642 4.686830 4.850958 5.825840 5.628123 0.000000 5.212139 5.512641 6.452512 4.288401 5.062010 4.310314 5.461147 7.373128 4.359493 1.574848 6.264246 5.800101 3.499018 3.789366 7.008773 2.527554 5.139687 5.146557 6.693612 6.546799 0.962129 0.000000 4.161473 4.951472 4.869578 2.787898 4.608108 4.073865 5.469354 5.339573 5.916081 1.688910 6.808246 6.758052 3.664550 3.241725 7.390172 3.226353 6.737973 7.144029 4.457113 4.425799 2.668602 3.191853 0.000000 3.455189 4.187580 4.112620 2.051459 4.165462 3.833726 5.031914 5.006829 5.611332 2.087042 6.388680 6.383189 3.795913 3.465429 6.871968 3.441653 6.441745 6.959675 4.093644 3.881383 2.956820 3.637895 0.966649 0.000000 4.110820 5.122234 4.672234 2.852386 4.367251 3.765894 5.294005 4.613733 6.210935 2.182588 6.703162 6.765391 3.256932 2.621768 7.323090 3.047877 6.943676 7.352353 3.774523 3.915752 3.050143 3.631864 0.975646 1.519504 0.000000 4.192608 5.480296 4.453994 3.408681 3.994118 3.350444 4.940437 3.293319 6.696725 3.554822 6.380085 6.662243 2.802076 1.853578 7.040918 3.164016 7.222108 7.634524 2.704107 3.210531 4.112424 4.766982 2.845841 3.110688 1.894885 0.000000 3.750533 5.110989 3.736825 3.162474 3.675174 3.262961 4.659362 2.348543 6.797359 4.113441 6.146570 6.550019 3.153726 2.317805 6.709651 3.652280 7.284998 7.798929 1.716109 2.295877 4.667201 5.427424 3.289393 3.273857 2.419183 0.989971 0.000000 5.120686 6.428408 5.275227 4.354985 4.864453 4.200829 5.786801 3.613042 7.581221 4.268594 7.197828 7.503794 3.512689 2.535693 7.877111 3.895394 8.081321 8.446728 3.155191 3.848961 4.839095 5.386047 3.483328 3.874648 2.510723 0.962213 1.565371 0.000000 3.491226 2.937785 4.860986 3.347498 3.662471 3.608650 3.629778 7.069169 1.707852 3.381508 4.039277 3.447324 4.055672 4.713372 4.452980 3.476536 2.685888 3.199855 6.493135 5.891323 2.851662 3.402287 4.548753 4.183624 5.021257 5.897633 6.028344 6.811234 0.000000 3.515963 3.333688 4.894775 3.042679 3.612840 3.313704 3.789229 6.751325 2.343299 2.437997 4.442475 3.930295 3.451569 4.033459 4.992018 2.734827 3.283339 3.659518 6.122725 5.636749 1.881303 2.475262 3.738491 3.519684 4.216769 5.184291 5.435203 6.063299 0.974669 0.000000 2.732858 2.033275 4.041801 2.734122 3.206289 3.377739 3.247957 6.492045 2.198177 3.587943 3.819099 3.418137 4.119703 4.683080 4.102621 3.699353 3.059076 3.768948 5.912653 5.221538 3.285446 3.990898 4.431372 3.882930 4.866991 5.686515 5.667480 6.634887 0.967593 1.553790 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:-.0521,-1.2353,-.8045;-1.2322,-1.2352,-1.5421;.6817,-2.4143,-.9989;.7457,-.1247,-1.1256;-.3958,-1.1289,.6623;-.0547,-.2894,1.1561;-1.359,-1.3551,.9216;3.0773,-2.7089,.9943;-3.391,1.0577,-.0395;.8857,2.7826,-.4316;-2.8062,-1.618,1.3223;-3.3362,-.802,1.1252;.4906,.9138,1.8598;1.4639,.8653,1.7889;-3.221,-2.3331,.8292;.2361,1.7163,1.361;-4.0186,.6204,.588;-4.4183,1.3079,1.1264;3.0808,-1.9995,.3443;2.322,-2.1837,-.2387;.0127,2.9423,.0187;-.0843,3.8943,.1192;2.3315,2.167,-1.0504;1.9889,1.4403,-1.588;2.7799,1.7044,-.3177;3.1813,.579,1.153;3.194,-.367,.8614;3.9919,.7243,1.6506;-2.17,1.5197,-1.1406;-1.3962,2.0136,-.813;-1.8245,.7099,-1.5418; 0.5671442 0.3875843 0.3064143 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= 1.41D-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 -1012.99174076630 -1012.99174077 1 1.009876680102e+03 -4.585757078872e+03 1.471134054265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.75% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 4.44D+01 1.05D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.48D+00 1.86D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.75D-02 1.44D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.06D-04 1.01D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.77D-07 3.91D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.42D-10 1.10D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.09D-13 3.32D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.07D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.996 -0.299 95.939 0.027 -0.145 82.750 112.393 0.395 113.703 1.180 1.835 102.268 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9789.500S Fri Sep 30 00:28:31 2022 -24.65361 -24.65137 -24.64980 -19.16798 -19.15815 -19.15136 -19.15091 -19.14334 -19.14063 -19.13466 -19.13029 -19.12271 -6.87280 -1.21107 -1.16706 -1.16624 -1.06966 -1.05207 -1.04381 -1.03635 -1.03501 -1.02651 -1.02012 -1.01862 -1.00579 -0.59958 -0.59513 -0.57347 -0.56662 -0.56211 -0.55966 -0.55082 -0.54699 -0.54554 -0.53751 -0.53297 -0.51418 -0.50375 -0.46202 -0.44831 -0.44048 -0.43380 -0.42957 -0.42431 -0.41404 -0.41029 -0.40149 -0.39922 -0.39665 -0.38594 -0.37915 -0.37459 -0.36566 -0.35651 -0.34793 -0.34480 -0.34307 -0.33894 -0.33127 -0.33089 -0.31754 -0.01908 0.00283 0.00996 0.02957 0.03634 0.04112 0.06393 0.07085 0.07277 0.09155 0.09558 0.10564 0.11625 0.12378 0.12495 0.13080 0.13601 0.14127 0.14421 0.15238 0.15508 0.16223 0.16518 0.17373 0.18201 0.18235 0.18681 0.18982 0.19713 0.20673 0.21103 0.21241 0.21567 0.21748 0.22409 0.22926 0.23462 0.24018 0.24625 0.24799 0.25435 0.25619 0.26192 0.26681 0.27264 0.27576 0.28381 0.28425 0.29052 0.29905 0.30010 0.30760 0.31003 0.31574 0.32424 0.33960 0.34820 0.35808 0.36601 0.36890 0.37507 0.39394 0.40469 0.40958 0.42161 0.42994 0.43693 0.44137 0.45745 0.46899 0.48647 0.48801 0.50376 0.51094 0.51892 0.52606 0.53282 0.53709 0.54875 0.55580 0.56273 0.56581 0.58261 0.58386 0.60416 0.60810 0.61606 0.62389 0.63008 0.63979 0.64541 0.66319 0.67900 0.69123 0.70764 0.78665 0.91239 0.93095 0.94363 0.95209 0.95545 0.96443 0.96910 0.98179 0.99082 0.99688 1.00043 1.00774 1.01626 1.02265 1.02809 1.03671 1.05085 1.05727 1.06193 1.06877 1.07203 1.07931 1.08767 1.09423 1.10156 1.11661 1.13321 1.15864 1.17675 1.21983 1.23719 1.24628 1.25790 1.26051 1.27622 1.29614 1.30477 1.31166 1.32189 1.32435 1.33544 1.34232 1.34939 1.37010 1.37534 1.38472 1.38617 1.39031 1.40017 1.40979 1.41874 1.42525 1.43572 1.43882 1.45155 1.46549 1.48368 1.49314 1.50378 1.51724 1.52238 1.52986 1.53958 1.56520 1.57540 1.58920 1.59065 1.60916 1.62022 1.62522 1.64696 1.65271 1.66930 1.68424 1.70589 1.71391 1.72301 1.74176 1.75244 1.76709 1.77512 1.81300 1.83716 1.86626 1.90920 1.97197 2.00038 2.01153 2.01363 2.02120 2.03183 2.06679 2.09257 2.12825 2.15821 2.18089 2.19806 2.22960 2.25959 2.27676 2.29037 2.29724 2.29871 2.31099 2.32639 2.35217 2.37147 2.39685 2.40867 2.44187 2.47403 2.48462 2.50631 2.52465 2.57672 2.62764 2.66123 2.67650 2.68583 2.69170 2.70331 2.72025 2.73751 2.75587 2.78768 2.81868 2.88279 2.89999 3.05462 3.07268 3.09225 3.10106 3.11244 3.12030 3.12175 3.13122 3.13666 3.13955 3.14692 3.15892 3.16431 3.18094 3.19204 3.22067 3.23407 3.26885 3.28664 3.29168 3.29447 3.30161 3.31023 3.33482 3.34263 3.34655 3.47649 3.62156 3.66140 3.68111 3.69475 3.69953 3.70881 3.73901 3.74424 3.77207 3.79586 3.80430 3.81225 3.81610 3.83649 3.85463 3.86707 3.88248 3.88799 3.88941 3.90041 3.90622 3.91783 3.92640 3.93826 3.94603 3.96576 3.98444 4.09639 4.24515 4.25678 4.37868 4.65503 4.68927 4.96286 4.96998 4.98464 4.99293 4.99679 5.00959 5.02620 5.06861 5.10772 5.33826 5.37298 5.38323 5.39158 5.40597 5.42050 5.44714 5.47321 5.57200 5.62708 5.63249 5.64354 5.64618 5.65242 5.66836 5.68144 5.72535 5.80941 6.33274 6.36433 6.41122 6.41496 6.43705 6.45693 6.50075 6.64420 6.66073 14.56689 49.86369 49.87560 49.88012 49.89382 49.90292 49.91467 49.93185 49.94440 49.97110 66.83329 66.85019 66.86651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.958772 -0.345544 -0.342385 -0.478990 -0.965130 0.530867 0.585629 0.263369 0.404637 0.398386 -0.656979 0.417000 -0.648587 0.354408 0.259799 0.361807 -0.697428 0.281394 -0.582401 0.302666 -0.772354 0.308286 -0.535897 0.261948 0.342385 -0.758243 0.415898 0.308158 -0.606629 0.373211 0.261949 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.958772 -0.345544 -0.342385 -0.478990 0.151366 0.019820 0.067628 -0.011398 -0.016367 -0.065682 0.068436 -0.034187 0.028532 0.00000 6.95301827e-01 5.89642791e-01 1.51569304e+00 1.00996000e+02 -2.98715270e-01 9.59386097e+01 2.65653384e-02 -1.44715445e-01 8.27495855e+01 -3.0691 -0.0001 0.0007 0.0010 1.3153 3.9539 20.6812 32.1118 35.0068 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 20.6442 32.0865 35.0024 47.1807 55.7835 58.6986 69.4975 79.0323 84.0519 98.8876 113.8711 118.5773 138.8333 169.3646 172.8346 177.3701 186.2340 200.2271 205.3715 219.0492 234.3953 272.5067 280.2037 284.3205 291.8014 300.4574 313.8233 343.9139 347.3647 359.3606 363.1552 398.9459 407.2459 444.4717 461.8283 491.1202 510.2224 512.0752 519.6617 530.3598 541.9196 559.2218 620.8130 648.3271 669.3430 676.2196 742.5705 744.8303 752.0897 831.9236 847.0491 888.2579 923.5175 953.0465 1029.2168 1038.3813 1081.6968 1140.2334 1219.4409 1310.7448 1647.8070 1656.6871 1657.2967 1673.5359 1681.4624 1688.9655 1700.9165 1721.9756 1762.5676 2553.5826 2759.5103 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1091.7879059451 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) -0.0333022067 0.000000 1.391662 0.000000 1.402290 2.312652 0.000000 1.404659 2.306256 2.294005 0.000000 1.510258 2.360192 2.360732 2.346925 0.000000 2.176781 3.092156 3.114720 2.423566 1.031941 0.000000 2.168311 2.469937 2.995807 3.183487 1.022793 1.700541 0.000000 3.898728 5.213112 3.130218 4.075316 3.829989 3.960970 4.638783 0.000000 4.122035 3.489418 5.437143 4.437338 3.774263 3.791452 3.297656 7.556098 0.000000 4.142662 4.675601 5.231721 2.992216 4.258919 3.583566 4.897946 6.082148 4.628041 0.000000 3.500628 3.290709 4.264704 4.564862 2.546544 3.060035 1.524522 5.992765 3.058703 6.005915 0.000000 3.833585 3.424766 4.822350 4.710253 2.994517 3.321471 2.063213 6.692255 2.194954 5.752976 0.992778 0.000000 3.465770 4.377171 4.391506 3.171156 2.528308 1.496764 3.073921 4.534783 4.323739 2.983112 4.191422 4.257706 0.000000 3.665595 4.772552 4.374913 3.160748 2.950372 2.009984 3.694749 4.001186 5.191371 2.990138 4.961739 5.124627 0.977123 0.000000 3.730387 3.283865 4.310430 4.942969 3.075693 3.782780 2.105312 6.311657 3.504446 6.680166 0.962605 1.563738 5.037948 5.753256 0.000000 3.672077 4.392677 4.778034 3.135641 2.997057 2.036952 3.488610 5.271516 3.943463 2.184656 4.513787 4.377027 0.978472 1.553936 5.350873 0.000000 4.595093 3.967914 5.815496 5.117568 4.023662 4.106436 3.329739 7.848563 0.989348 5.455844 2.649358 1.666490 4.694273 5.617831 3.068743 4.461022 0.000000 5.409217 4.872367 6.661991 5.812981 4.725882 4.646886 4.061160 8.505053 1.573927 5.721387 3.346339 2.371183 4.979000 5.935948 3.844325 4.678159 0.960442 0.000000 3.423279 4.769133 2.780641 3.335880 3.598012 3.662570 4.523272 0.962160 7.167829 5.318688 5.979873 6.574316 4.182476 3.592787 6.329242 4.788805 7.571241 8.233278 0.000000 2.618446 3.902706 1.822559 2.740635 3.051417 3.344048 3.947507 1.538313 6.571566 5.173445 5.390334 5.982066 4.165675 3.760902 5.646955 4.703229 6.982083 7.712801 0.974473 0.000000 4.258430 4.630107 5.493324 3.354603 4.141945 3.426646 4.600456 6.502273 3.891024 0.995228 5.517388 5.143810 2.780759 3.090856 6.240480 1.831642 4.686830 4.850958 5.825840 5.628123 0.000000 5.212139 5.512641 6.452512 4.288401 5.062010 4.310314 5.461147 7.373128 4.359493 1.574848 6.264246 5.800101 3.499018 3.789366 7.008773 2.527554 5.139687 5.146557 6.693612 6.546799 0.962129 0.000000 4.161473 4.951472 4.869578 2.787898 4.608108 4.073865 5.469354 5.339573 5.916081 1.688910 6.808246 6.758052 3.664550 3.241725 7.390172 3.226353 6.737973 7.144029 4.457113 4.425799 2.668602 3.191853 0.000000 3.455189 4.187580 4.112620 2.051459 4.165462 3.833726 5.031914 5.006829 5.611332 2.087042 6.388680 6.383189 3.795913 3.465429 6.871968 3.441653 6.441745 6.959675 4.093644 3.881383 2.956820 3.637895 0.966649 0.000000 4.110820 5.122234 4.672234 2.852386 4.367251 3.765894 5.294005 4.613733 6.210935 2.182588 6.703162 6.765391 3.256932 2.621768 7.323090 3.047877 6.943676 7.352353 3.774523 3.915752 3.050143 3.631864 0.975646 1.519504 0.000000 4.192608 5.480296 4.453994 3.408681 3.994118 3.350444 4.940437 3.293319 6.696725 3.554822 6.380085 6.662243 2.802076 1.853578 7.040918 3.164016 7.222108 7.634524 2.704107 3.210531 4.112424 4.766982 2.845841 3.110688 1.894885 0.000000 3.750533 5.110989 3.736825 3.162474 3.675174 3.262961 4.659362 2.348543 6.797359 4.113441 6.146570 6.550019 3.153726 2.317805 6.709651 3.652280 7.284998 7.798929 1.716109 2.295877 4.667201 5.427424 3.289393 3.273857 2.419183 0.989971 0.000000 5.120686 6.428408 5.275227 4.354985 4.864453 4.200829 5.786801 3.613042 7.581221 4.268594 7.197828 7.503794 3.512689 2.535693 7.877111 3.895394 8.081321 8.446728 3.155191 3.848961 4.839095 5.386047 3.483328 3.874648 2.510723 0.962213 1.565371 0.000000 3.491226 2.937785 4.860986 3.347498 3.662471 3.608650 3.629778 7.069169 1.707852 3.381508 4.039277 3.447324 4.055672 4.713372 4.452980 3.476536 2.685888 3.199855 6.493135 5.891323 2.851662 3.402287 4.548753 4.183624 5.021257 5.897633 6.028344 6.811234 0.000000 3.515963 3.333688 4.894775 3.042679 3.612840 3.313704 3.789229 6.751325 2.343299 2.437997 4.442475 3.930295 3.451569 4.033459 4.992018 2.734827 3.283339 3.659518 6.122725 5.636749 1.881303 2.475262 3.738491 3.519684 4.216769 5.184291 5.435203 6.063299 0.974669 0.000000 2.732858 2.033275 4.041801 2.734122 3.206289 3.377739 3.247957 6.492045 2.198177 3.587943 3.819099 3.418137 4.119703 4.683080 4.102621 3.699353 3.059076 3.768948 5.912653 5.221538 3.285446 3.990898 4.431372 3.882930 4.866991 5.686515 5.667480 6.634887 0.967593 1.553790 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:-.0521,-1.2353,-.8045;-1.2322,-1.2352,-1.5421;.6817,-2.4143,-.9989;.7457,-.1247,-1.1256;-.3958,-1.1289,.6623;-.0547,-.2894,1.1561;-1.359,-1.3551,.9216;3.0773,-2.7089,.9943;-3.391,1.0577,-.0395;.8857,2.7826,-.4316;-2.8062,-1.618,1.3223;-3.3362,-.802,1.1252;.4906,.9138,1.8598;1.4639,.8653,1.7889;-3.221,-2.3331,.8292;.2361,1.7163,1.361;-4.0186,.6204,.588;-4.4183,1.3079,1.1264;3.0808,-1.9995,.3443;2.322,-2.1837,-.2387;.0127,2.9423,.0187;-.0843,3.8943,.1192;2.3315,2.167,-1.0504;1.9889,1.4403,-1.588;2.7799,1.7044,-.3177;3.1813,.579,1.153;3.194,-.367,.8614;3.9919,.7243,1.6506;-2.17,1.5197,-1.1406;-1.3962,2.0136,-.813;-1.8245,.7099,-1.5418; 0.5671442 0.3875843 0.3064143 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= 1.41D-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 -1012.99174076625 -1012.99174077 1 1.009876667642e+03 -4.585757073012e+03 1.471134060865e+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. PT90.600S Fri Sep 30 00:28:42 2022 -24.65361 -24.65137 -24.64980 -19.16798 -19.15815 -19.15136 -19.15091 -19.14334 -19.14063 -19.13466 -19.13029 -19.12271 -6.87280 -1.21107 -1.16706 -1.16624 -1.06966 -1.05207 -1.04381 -1.03635 -1.03501 -1.02651 -1.02012 -1.01862 -1.00579 -0.59958 -0.59513 -0.57347 -0.56662 -0.56211 -0.55966 -0.55082 -0.54699 -0.54554 -0.53751 -0.53297 -0.51418 -0.50375 -0.46202 -0.44831 -0.44048 -0.43380 -0.42957 -0.42431 -0.41404 -0.41029 -0.40149 -0.39922 -0.39665 -0.38594 -0.37915 -0.37459 -0.36566 -0.35651 -0.34793 -0.34480 -0.34307 -0.33894 -0.33127 -0.33089 -0.31754 -0.01908 0.00283 0.00996 0.02957 0.03634 0.04112 0.06393 0.07085 0.07277 0.09155 0.09558 0.10564 0.11625 0.12378 0.12495 0.13080 0.13601 0.14127 0.14421 0.15238 0.15508 0.16223 0.16518 0.17373 0.18201 0.18235 0.18681 0.18982 0.19713 0.20673 0.21103 0.21241 0.21567 0.21748 0.22409 0.22926 0.23462 0.24018 0.24625 0.24799 0.25435 0.25619 0.26192 0.26681 0.27264 0.27576 0.28381 0.28425 0.29052 0.29905 0.30010 0.30760 0.31003 0.31574 0.32424 0.33960 0.34820 0.35808 0.36601 0.36890 0.37507 0.39394 0.40469 0.40958 0.42161 0.42994 0.43693 0.44137 0.45745 0.46899 0.48647 0.48801 0.50376 0.51094 0.51892 0.52606 0.53282 0.53709 0.54875 0.55580 0.56273 0.56581 0.58261 0.58386 0.60416 0.60810 0.61606 0.62389 0.63008 0.63979 0.64541 0.66319 0.67900 0.69123 0.70764 0.78665 0.91239 0.93095 0.94363 0.95209 0.95545 0.96443 0.96910 0.98179 0.99082 0.99688 1.00043 1.00774 1.01626 1.02265 1.02809 1.03671 1.05085 1.05727 1.06193 1.06877 1.07203 1.07931 1.08767 1.09423 1.10156 1.11661 1.13321 1.15864 1.17675 1.21983 1.23719 1.24628 1.25790 1.26051 1.27622 1.29614 1.30477 1.31166 1.32189 1.32435 1.33544 1.34232 1.34939 1.37010 1.37534 1.38472 1.38617 1.39031 1.40017 1.40979 1.41874 1.42525 1.43572 1.43882 1.45155 1.46549 1.48368 1.49314 1.50378 1.51724 1.52238 1.52986 1.53958 1.56521 1.57540 1.58920 1.59065 1.60916 1.62022 1.62522 1.64696 1.65271 1.66930 1.68424 1.70589 1.71391 1.72301 1.74176 1.75244 1.76709 1.77512 1.81300 1.83716 1.86626 1.90920 1.97197 2.00038 2.01153 2.01363 2.02120 2.03183 2.06679 2.09257 2.12825 2.15821 2.18089 2.19806 2.22960 2.25959 2.27676 2.29037 2.29724 2.29871 2.31099 2.32639 2.35217 2.37147 2.39685 2.40867 2.44187 2.47403 2.48462 2.50631 2.52465 2.57672 2.62764 2.66123 2.67650 2.68583 2.69170 2.70331 2.72025 2.73751 2.75587 2.78768 2.81868 2.88279 2.89999 3.05462 3.07268 3.09225 3.10106 3.11244 3.12030 3.12175 3.13122 3.13666 3.13955 3.14692 3.15892 3.16431 3.18094 3.19204 3.22067 3.23407 3.26885 3.28664 3.29168 3.29447 3.30161 3.31023 3.33482 3.34263 3.34655 3.47649 3.62156 3.66140 3.68111 3.69475 3.69953 3.70881 3.73901 3.74424 3.77207 3.79586 3.80430 3.81225 3.81610 3.83649 3.85463 3.86707 3.88248 3.88799 3.88941 3.90041 3.90622 3.91783 3.92640 3.93826 3.94603 3.96576 3.98444 4.09639 4.24515 4.25678 4.37868 4.65503 4.68927 4.96286 4.96998 4.98464 4.99293 4.99679 5.00959 5.02620 5.06861 5.10772 5.33826 5.37298 5.38323 5.39158 5.40597 5.42050 5.44714 5.47321 5.57200 5.62708 5.63249 5.64354 5.64618 5.65242 5.66836 5.68144 5.72535 5.80941 6.33274 6.36433 6.41122 6.41496 6.43705 6.45693 6.50075 6.64420 6.66073 14.56689 49.86369 49.87560 49.88012 49.89382 49.90292 49.91467 49.93185 49.94440 49.97110 66.83329 66.85019 66.86651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.958772 -0.345544 -0.342385 -0.478990 -0.965130 0.530867 0.585629 0.263369 0.404637 0.398386 -0.656979 0.417000 -0.648588 0.354408 0.259799 0.361807 -0.697429 0.281394 -0.582401 0.302666 -0.772354 0.308286 -0.535896 0.261948 0.342385 -0.758242 0.415897 0.308158 -0.606628 0.373211 0.261949 -0.00000 1.7673 1.4987 3.8525 4.4957 -70.6700 -69.5151 -87.3784 -2.9826 5.2031 0.5706 5.1845 6.3394 -11.5239 -2.9826 5.2031 0.5706 24.1771 22.8731 -12.6047 -16.3026 -9.8064 64.4530 21.5265 0.1836 30.8422 -13.9600 -2140.1125 -1104.9110 -679.4404 -13.2260 73.7672 -54.3052 6.2899 27.6544 10.8831 -543.0508 -449.5134 -365.5013 69.0139 32.1569 -33.1203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-052 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9917408 RMSD=3.217e-09 Dipole=-0.9817722,1.3319802,-0.6248209 Quadrupole=5.8601633,1.5557807,-7.415944,2.1255275,-0.6583815,4.946699 PG=C01 [X(B1F3H18O9)] 0 -0.0406976476 -1.3860054836 0.0549009785 0 1.2717114821 -1.8446844118 0.1175027246 0 -0.9591033494 -2.4446957287 0.008817425 0 -0.3376642821 -0.5510095511 1.1446990352 0 -0.2077782591 -0.5603703542 -1.1986103287 0 -0.4507900364 0.433855022 -1.066842669 0 0.5041519474 -0.6830869805 -1.9226273332 0 -3.8756268293 -1.5090107692 -0.6366653672 0 3.3270392678 0.7466998806 -0.9944278691 0 0.1044988281 2.2988203228 1.942393198 0 1.5914753918 -0.7960841551 -2.9852309203 0 2.3610868908 -0.2360860991 -2.7029044635 0 -0.8482841703 1.8605314603 -0.8502871754 0 -1.7103916853 1.846682462 -0.3905601296 0 1.9348581271 -1.6886455611 -3.0949200053 0 -0.2257114682 2.271315447 -0.2169880343 0 3.5526446432 0.6559080605 -1.9534208866 0 3.9166226113 1.4946456222 -2.2475099728 0 -3.4582521356 -1.2386851994 0.1870302239 0 -2.6281142943 -1.7471203755 0.2313341928 0 0.7768473763 2.6102338353 1.2779780424 0 1.0933796814 3.4684868389 1.5761402703 0 -1.1502179847 1.5490079278 2.7884923715 0 -0.8594329888 0.6284052673 2.7400739469 0 -1.9329251756 1.5619284872 2.2061805206 0 -3.1113831619 1.3869856685 0.7326736346 0 -3.2849019339 0.4295811185 0.5501632466 0 -3.9694462795 1.821482905 0.7608628287 0 2.739037774 0.6530428111 0.6062719568 0 2.0692201524 1.294911106 0.9051526692 0 2.3424855079 -0.2228146761 0.7151564107 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0407,-1.386,.0549;1.2717,-1.8447,.1175;-.9591,-2.4447,.0088;-.3377,-.551,1.1447;-.2078,-.5604,-1.1986;-.4508,.4339,-1.0668;.5042,-.6831,-1.9226;-3.8756,-1.509,-.6367;3.327,.7467,-.9944;.1045,2.2988,1.9424;1.5915,-.7961,-2.9852;2.3611,-.2361,-2.7029;-.8483,1.8605,-.8503;-1.7104,1.8467,-.3906;1.9349,-1.6886,-3.0949;-.2257,2.2713,-.217;3.5526,.6559,-1.9534;3.9166,1.4946,-2.2475;-3.4583,-1.2387,.187;-2.6281,-1.7471,.2313;.7768,2.6102,1.278;1.0934,3.4685,1.5761;-1.1502,1.549,2.7885;-.8594,.6284,2.7401;-1.9329,1.5619,2.2062;-3.1114,1.387,.7327;-3.2849,.4296,.5502;-3.9694,1.8215,.7609;2.739,.653,.6063;2.0692,1.2949,.9052;2.3425,-.2228,.7152; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1091.7879059451 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) -0.0333022067 0.000000 1.391662 0.000000 1.402290 2.312652 0.000000 1.404659 2.306256 2.294005 0.000000 1.510258 2.360192 2.360732 2.346925 0.000000 2.176781 3.092156 3.114720 2.423566 1.031941 0.000000 2.168311 2.469937 2.995807 3.183487 1.022793 1.700541 0.000000 3.898728 5.213112 3.130218 4.075316 3.829989 3.960970 4.638783 0.000000 4.122035 3.489418 5.437143 4.437338 3.774263 3.791452 3.297656 7.556098 0.000000 4.142662 4.675601 5.231721 2.992216 4.258919 3.583566 4.897946 6.082148 4.628041 0.000000 3.500628 3.290709 4.264704 4.564862 2.546544 3.060035 1.524522 5.992765 3.058703 6.005915 0.000000 3.833585 3.424766 4.822350 4.710253 2.994517 3.321471 2.063213 6.692255 2.194954 5.752976 0.992778 0.000000 3.465770 4.377171 4.391506 3.171156 2.528308 1.496764 3.073921 4.534783 4.323739 2.983112 4.191422 4.257706 0.000000 3.665595 4.772552 4.374913 3.160748 2.950372 2.009984 3.694749 4.001186 5.191371 2.990138 4.961739 5.124627 0.977123 0.000000 3.730387 3.283865 4.310430 4.942969 3.075693 3.782780 2.105312 6.311657 3.504446 6.680166 0.962605 1.563738 5.037948 5.753256 0.000000 3.672077 4.392677 4.778034 3.135641 2.997057 2.036952 3.488610 5.271516 3.943463 2.184656 4.513787 4.377027 0.978472 1.553936 5.350873 0.000000 4.595093 3.967914 5.815496 5.117568 4.023662 4.106436 3.329739 7.848563 0.989348 5.455844 2.649358 1.666490 4.694273 5.617831 3.068743 4.461022 0.000000 5.409217 4.872367 6.661991 5.812981 4.725882 4.646886 4.061160 8.505053 1.573927 5.721387 3.346339 2.371183 4.979000 5.935948 3.844325 4.678159 0.960442 0.000000 3.423279 4.769133 2.780641 3.335880 3.598012 3.662570 4.523272 0.962160 7.167829 5.318688 5.979873 6.574316 4.182476 3.592787 6.329242 4.788805 7.571241 8.233278 0.000000 2.618446 3.902706 1.822559 2.740635 3.051417 3.344048 3.947507 1.538313 6.571566 5.173445 5.390334 5.982066 4.165675 3.760902 5.646955 4.703229 6.982083 7.712801 0.974473 0.000000 4.258430 4.630107 5.493324 3.354603 4.141945 3.426646 4.600456 6.502273 3.891024 0.995228 5.517388 5.143810 2.780759 3.090856 6.240480 1.831642 4.686830 4.850958 5.825840 5.628123 0.000000 5.212139 5.512641 6.452512 4.288401 5.062010 4.310314 5.461147 7.373128 4.359493 1.574848 6.264246 5.800101 3.499018 3.789366 7.008773 2.527554 5.139687 5.146557 6.693612 6.546799 0.962129 0.000000 4.161473 4.951472 4.869578 2.787898 4.608108 4.073865 5.469354 5.339573 5.916081 1.688910 6.808246 6.758052 3.664550 3.241725 7.390172 3.226353 6.737973 7.144029 4.457113 4.425799 2.668602 3.191853 0.000000 3.455189 4.187580 4.112620 2.051459 4.165462 3.833726 5.031914 5.006829 5.611332 2.087042 6.388680 6.383189 3.795913 3.465429 6.871968 3.441653 6.441745 6.959675 4.093644 3.881383 2.956820 3.637895 0.966649 0.000000 4.110820 5.122234 4.672234 2.852386 4.367251 3.765894 5.294005 4.613733 6.210935 2.182588 6.703162 6.765391 3.256932 2.621768 7.323090 3.047877 6.943676 7.352353 3.774523 3.915752 3.050143 3.631864 0.975646 1.519504 0.000000 4.192608 5.480296 4.453994 3.408681 3.994118 3.350444 4.940437 3.293319 6.696725 3.554822 6.380085 6.662243 2.802076 1.853578 7.040918 3.164016 7.222108 7.634524 2.704107 3.210531 4.112424 4.766982 2.845841 3.110688 1.894885 0.000000 3.750533 5.110989 3.736825 3.162474 3.675174 3.262961 4.659362 2.348543 6.797359 4.113441 6.146570 6.550019 3.153726 2.317805 6.709651 3.652280 7.284998 7.798929 1.716109 2.295877 4.667201 5.427424 3.289393 3.273857 2.419183 0.989971 0.000000 5.120686 6.428408 5.275227 4.354985 4.864453 4.200829 5.786801 3.613042 7.581221 4.268594 7.197828 7.503794 3.512689 2.535693 7.877111 3.895394 8.081321 8.446728 3.155191 3.848961 4.839095 5.386047 3.483328 3.874648 2.510723 0.962213 1.565371 0.000000 3.491226 2.937785 4.860986 3.347498 3.662471 3.608650 3.629778 7.069169 1.707852 3.381508 4.039277 3.447324 4.055672 4.713372 4.452980 3.476536 2.685888 3.199855 6.493135 5.891323 2.851662 3.402287 4.548753 4.183624 5.021257 5.897633 6.028344 6.811234 0.000000 3.515963 3.333688 4.894775 3.042679 3.612840 3.313704 3.789229 6.751325 2.343299 2.437997 4.442475 3.930295 3.451569 4.033459 4.992018 2.734827 3.283339 3.659518 6.122725 5.636749 1.881303 2.475262 3.738491 3.519684 4.216769 5.184291 5.435203 6.063299 0.974669 0.000000 2.732858 2.033275 4.041801 2.734122 3.206289 3.377739 3.247957 6.492045 2.198177 3.587943 3.819099 3.418137 4.119703 4.683080 4.102621 3.699353 3.059076 3.768948 5.912653 5.221538 3.285446 3.990898 4.431372 3.882930 4.866991 5.686515 5.667480 6.634887 0.967593 1.553790 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:-.0521,-1.2353,-.8045;-1.2322,-1.2352,-1.5421;.6817,-2.4143,-.9989;.7457,-.1247,-1.1256;-.3958,-1.1289,.6623;-.0547,-.2894,1.1561;-1.359,-1.3551,.9216;3.0773,-2.7089,.9943;-3.391,1.0577,-.0395;.8857,2.7826,-.4316;-2.8062,-1.618,1.3223;-3.3362,-.802,1.1252;.4906,.9138,1.8598;1.4639,.8653,1.7889;-3.221,-2.3331,.8292;.2361,1.7163,1.361;-4.0186,.6204,.588;-4.4183,1.3079,1.1264;3.0808,-1.9995,.3443;2.322,-2.1837,-.2387;.0127,2.9423,.0187;-.0843,3.8943,.1192;2.3315,2.167,-1.0504;1.9889,1.4403,-1.588;2.7799,1.7044,-.3177;3.1813,.579,1.153;3.194,-.367,.8614;3.9919,.7243,1.6506;-2.17,1.5197,-1.1406;-1.3962,2.0136,-.813;-1.8245,.7099,-1.5418; 0.5671442 0.3875843 0.3064143 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= 1.41D-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 -1012.99174076625 -1012.99174077 1 1.009876667642e+03 -4.585757073012e+03 1.471134060865e+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 7.4431 166.58 0.0120 0.000 61 62 0.64696 61 63 -0.25890 -1012.71821340 2 Singlet-A 7.6838 161.36 0.0412 0.000 59 62 -0.15642 60 62 0.66278 60 64 -0.15109 3 Singlet-A 7.8116 158.72 0.0324 0.000 59 62 0.56493 59 63 -0.30668 59 67 0.10492 60 62 0.12484 61 63 0.13508 61 64 -0.11168 4 Singlet-A 7.8500 157.94 0.0398 0.000 56 62 0.51317 56 63 0.19950 57 62 -0.38185 57 63 -0.11890 5 Singlet-A 7.9261 156.43 0.0238 0.000 57 62 -0.23379 58 62 0.63784 6 Singlet-A 8.0284 154.43 0.0144 0.000 55 62 0.12534 59 62 -0.15087 61 62 0.26732 61 63 0.59982 61 67 -0.10293 7 Singlet-A 8.0619 153.79 0.0597 0.000 55 62 0.14038 55 64 -0.11121 56 62 0.36589 57 62 0.46109 57 63 -0.14082 58 62 0.12511 58 63 -0.17614 58 64 0.15679 8 Singlet-A 8.1015 153.04 0.0517 0.000 54 62 -0.21991 55 62 0.55690 55 63 -0.14058 55 64 -0.17116 57 64 -0.10947 61 63 -0.12628 9 Singlet-A 8.1925 151.34 0.0586 0.000 54 62 0.60254 54 63 0.16834 55 62 0.19616 56 64 -0.11265 10 Singlet-A 8.2616 150.07 0.0013 0.000 59 62 0.19638 59 63 0.12474 61 64 0.64054 61 65 0.11202 11 Singlet-A 8.3502 148.48 0.0259 0.000 59 62 0.28860 59 63 0.51908 59 64 -0.14178 59 67 -0.15518 60 63 0.12263 61 64 -0.21981 12 Singlet-A 8.4426 146.86 0.0249 0.000 59 63 -0.14958 60 63 0.59490 60 64 0.28798 60 65 0.12821 13 Singlet-A 8.4952 145.95 0.0145 0.000 53 62 0.19593 56 62 0.16273 56 63 0.13843 57 62 0.20433 57 63 0.15433 57 64 -0.11914 58 62 0.21270 58 63 0.43236 58 64 -0.21925 14 Singlet-A 8.6514 143.31 0.0085 0.000 56 63 -0.10546 57 63 -0.22228 58 63 0.24027 59 64 0.44464 60 63 0.18779 60 64 -0.27548 15 Singlet-A 8.6662 143.07 0.0075 0.000 53 62 -0.14183 58 63 0.23698 59 63 0.10540 59 64 0.21567 60 62 0.11788 60 63 -0.22076 60 64 0.51010 16 Singlet-A 8.6779 142.87 0.0031 0.000 53 62 0.37109 56 63 0.14405 57 63 0.20598 58 63 -0.27918 58 64 -0.19410 59 64 0.34397 60 64 0.11940 17 Singlet-A 8.7055 142.42 0.0011 0.000 53 62 0.49746 56 63 -0.12640 57 63 -0.32545 58 63 0.11196 58 64 0.13414 59 64 -0.18375 18 Singlet-A 8.7590 141.55 0.0007 0.000 56 62 -0.21552 56 63 0.38717 56 64 0.24595 57 62 0.14660 57 63 -0.29244 57 64 -0.24138 19 Singlet-A 8.7731 141.32 0.0181 0.000 53 62 0.11592 55 62 0.27483 55 63 0.42015 55 64 0.28833 55 65 0.11471 55 66 -0.11737 57 64 0.13899 59 67 -0.10510 61 65 0.10067 61 66 0.10082 61 67 0.13885 20 Singlet-A 8.8161 140.63 0.0057 0.000 55 63 -0.10869 55 64 -0.12080 58 64 -0.13160 59 63 -0.20506 59 64 -0.19424 59 67 -0.12942 61 65 0.33953 61 66 0.23354 61 67 0.33793 PT5972.700S Fri Sep 30 00:41:10 2022 -24.65361 -24.65137 -24.64980 -19.16798 -19.15815 -19.15136 -19.15091 -19.14334 -19.14063 -19.13466 -19.13029 -19.12271 -6.87280 -1.21107 -1.16706 -1.16624 -1.06966 -1.05207 -1.04381 -1.03635 -1.03501 -1.02651 -1.02012 -1.01862 -1.00579 -0.59958 -0.59513 -0.57347 -0.56662 -0.56211 -0.55966 -0.55082 -0.54699 -0.54554 -0.53751 -0.53297 -0.51418 -0.50375 -0.46202 -0.44831 -0.44048 -0.43380 -0.42957 -0.42431 -0.41404 -0.41029 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3.13955 3.14692 3.15892 3.16431 3.18094 3.19204 3.22067 3.23407 3.26885 3.28664 3.29168 3.29447 3.30161 3.31023 3.33482 3.34263 3.34655 3.47649 3.62156 3.66140 3.68111 3.69475 3.69953 3.70881 3.73901 3.74424 3.77207 3.79586 3.80430 3.81225 3.81610 3.83649 3.85463 3.86707 3.88248 3.88799 3.88941 3.90041 3.90622 3.91783 3.92640 3.93826 3.94603 3.96576 3.98444 4.09639 4.24515 4.25678 4.37868 4.65503 4.68927 4.96286 4.96998 4.98464 4.99293 4.99679 5.00959 5.02620 5.06861 5.10772 5.33826 5.37298 5.38323 5.39158 5.40597 5.42050 5.44714 5.47321 5.57200 5.62708 5.63249 5.64354 5.64618 5.65242 5.66836 5.68144 5.72535 5.80941 6.33274 6.36433 6.41122 6.41496 6.43705 6.45693 6.50075 6.64420 6.66073 14.56689 49.86369 49.87560 49.88012 49.89382 49.90292 49.91467 49.93185 49.94440 49.97110 66.83329 66.85019 66.86651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.958772 -0.345544 -0.342385 -0.478990 -0.965130 0.530867 0.585629 0.263369 0.404637 0.398386 -0.656979 0.417000 -0.648588 0.354408 0.259799 0.361807 -0.697429 0.281394 -0.582401 0.302666 -0.772354 0.308286 -0.535896 0.261948 0.342385 -0.758242 0.415897 0.308158 -0.606628 0.373211 0.261949 -0.00000 1.7673 1.4987 3.8525 4.4957 -70.6700 -69.5151 -87.3784 -2.9826 5.2031 0.5706 5.1845 6.3394 -11.5239 -2.9826 5.2031 0.5706 24.1771 22.8731 -12.6047 -16.3026 -9.8064 64.4530 21.5265 0.1836 30.8422 -13.9600 -2140.1125 -1104.9110 -679.4404 -13.2260 73.7672 -54.3052 6.2899 27.6544 10.8831 -543.0508 -449.5134 -365.5013 69.0139 32.1569 -33.1203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-052 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9917408 RMSD=3.217e-09 PG=C01 [X(B1F3H18O9)] 0 -0.0406976476 -1.3860054836 0.0549009785 0 1.2717114821 -1.8446844118 0.1175027246 0 -0.9591033494 -2.4446957287 0.008817425 0 -0.3376642821 -0.5510095511 1.1446990352 0 -0.2077782591 -0.5603703542 -1.1986103287 0 -0.4507900364 0.433855022 -1.066842669 0 0.5041519474 -0.6830869805 -1.9226273332 0 -3.8756268293 -1.5090107692 -0.6366653672 0 3.3270392678 0.7466998806 -0.9944278691 0 0.1044988281 2.2988203228 1.942393198 0 1.5914753918 -0.7960841551 -2.9852309203 0 2.3610868908 -0.2360860991 -2.7029044635 0 -0.8482841703 1.8605314603 -0.8502871754 0 -1.7103916853 1.846682462 -0.3905601296 0 1.9348581271 -1.6886455611 -3.0949200053 0 -0.2257114682 2.271315447 -0.2169880343 0 3.5526446432 0.6559080605 -1.9534208866 0 3.9166226113 1.4946456222 -2.2475099728 0 -3.4582521356 -1.2386851994 0.1870302239 0 -2.6281142943 -1.7471203755 0.2313341928 0 0.7768473763 2.6102338353 1.2779780424 0 1.0933796814 3.4684868389 1.5761402703 0 -1.1502179847 1.5490079278 2.7884923715 0 -0.8594329888 0.6284052673 2.7400739469 0 -1.9329251756 1.5619284872 2.2061805206 0 -3.1113831619 1.3869856685 0.7326736346 0 -3.2849019339 0.4295811185 0.5501632466 0 -3.9694462795 1.821482905 0.7608628287 0 2.739037774 0.6530428111 0.6062719568 0 2.0692201524 1.294911106 0.9051526692 0 2.3424855079 -0.2228146761 0.7151564107 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0407,-1.386,.0549;1.2717,-1.8447,.1175;-.9591,-2.4447,.0088;-.3377,-.551,1.1447;-.2078,-.5604,-1.1986;-.4508,.4339,-1.0668;.5042,-.6831,-1.9226;-3.8756,-1.509,-.6367;3.327,.7467,-.9944;.1045,2.2988,1.9424;1.5915,-.7961,-2.9852;2.3611,-.2361,-2.7029;-.8483,1.8605,-.8503;-1.7104,1.8467,-.3906;1.9349,-1.6886,-3.0949;-.2257,2.2713,-.217;3.5526,.6559,-1.9534;3.9166,1.4946,-2.2475;-3.4583,-1.2387,.187;-2.6281,-1.7471,.2313;.7768,2.6102,1.278;1.0934,3.4685,1.5761;-1.1502,1.549,2.7885;-.8594,.6284,2.7401;-1.9329,1.5619,2.2062;-3.1114,1.387,.7327;-3.2849,.4296,.5502;-3.9694,1.8215,.7609;2.739,.653,.6063;2.0692,1.2949,.9052;2.3425,-.2228,.7152; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1091.7879059451 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) -0.0333022067 0.000000 1.391662 0.000000 1.402290 2.312652 0.000000 1.404659 2.306256 2.294005 0.000000 1.510258 2.360192 2.360732 2.346925 0.000000 2.176781 3.092156 3.114720 2.423566 1.031941 0.000000 2.168311 2.469937 2.995807 3.183487 1.022793 1.700541 0.000000 3.898728 5.213112 3.130218 4.075316 3.829989 3.960970 4.638783 0.000000 4.122035 3.489418 5.437143 4.437338 3.774263 3.791452 3.297656 7.556098 0.000000 4.142662 4.675601 5.231721 2.992216 4.258919 3.583566 4.897946 6.082148 4.628041 0.000000 3.500628 3.290709 4.264704 4.564862 2.546544 3.060035 1.524522 5.992765 3.058703 6.005915 0.000000 3.833585 3.424766 4.822350 4.710253 2.994517 3.321471 2.063213 6.692255 2.194954 5.752976 0.992778 0.000000 3.465770 4.377171 4.391506 3.171156 2.528308 1.496764 3.073921 4.534783 4.323739 2.983112 4.191422 4.257706 0.000000 3.665595 4.772552 4.374913 3.160748 2.950372 2.009984 3.694749 4.001186 5.191371 2.990138 4.961739 5.124627 0.977123 0.000000 3.730387 3.283865 4.310430 4.942969 3.075693 3.782780 2.105312 6.311657 3.504446 6.680166 0.962605 1.563738 5.037948 5.753256 0.000000 3.672077 4.392677 4.778034 3.135641 2.997057 2.036952 3.488610 5.271516 3.943463 2.184656 4.513787 4.377027 0.978472 1.553936 5.350873 0.000000 4.595093 3.967914 5.815496 5.117568 4.023662 4.106436 3.329739 7.848563 0.989348 5.455844 2.649358 1.666490 4.694273 5.617831 3.068743 4.461022 0.000000 5.409217 4.872367 6.661991 5.812981 4.725882 4.646886 4.061160 8.505053 1.573927 5.721387 3.346339 2.371183 4.979000 5.935948 3.844325 4.678159 0.960442 0.000000 3.423279 4.769133 2.780641 3.335880 3.598012 3.662570 4.523272 0.962160 7.167829 5.318688 5.979873 6.574316 4.182476 3.592787 6.329242 4.788805 7.571241 8.233278 0.000000 2.618446 3.902706 1.822559 2.740635 3.051417 3.344048 3.947507 1.538313 6.571566 5.173445 5.390334 5.982066 4.165675 3.760902 5.646955 4.703229 6.982083 7.712801 0.974473 0.000000 4.258430 4.630107 5.493324 3.354603 4.141945 3.426646 4.600456 6.502273 3.891024 0.995228 5.517388 5.143810 2.780759 3.090856 6.240480 1.831642 4.686830 4.850958 5.825840 5.628123 0.000000 5.212139 5.512641 6.452512 4.288401 5.062010 4.310314 5.461147 7.373128 4.359493 1.574848 6.264246 5.800101 3.499018 3.789366 7.008773 2.527554 5.139687 5.146557 6.693612 6.546799 0.962129 0.000000 4.161473 4.951472 4.869578 2.787898 4.608108 4.073865 5.469354 5.339573 5.916081 1.688910 6.808246 6.758052 3.664550 3.241725 7.390172 3.226353 6.737973 7.144029 4.457113 4.425799 2.668602 3.191853 0.000000 3.455189 4.187580 4.112620 2.051459 4.165462 3.833726 5.031914 5.006829 5.611332 2.087042 6.388680 6.383189 3.795913 3.465429 6.871968 3.441653 6.441745 6.959675 4.093644 3.881383 2.956820 3.637895 0.966649 0.000000 4.110820 5.122234 4.672234 2.852386 4.367251 3.765894 5.294005 4.613733 6.210935 2.182588 6.703162 6.765391 3.256932 2.621768 7.323090 3.047877 6.943676 7.352353 3.774523 3.915752 3.050143 3.631864 0.975646 1.519504 0.000000 4.192608 5.480296 4.453994 3.408681 3.994118 3.350444 4.940437 3.293319 6.696725 3.554822 6.380085 6.662243 2.802076 1.853578 7.040918 3.164016 7.222108 7.634524 2.704107 3.210531 4.112424 4.766982 2.845841 3.110688 1.894885 0.000000 3.750533 5.110989 3.736825 3.162474 3.675174 3.262961 4.659362 2.348543 6.797359 4.113441 6.146570 6.550019 3.153726 2.317805 6.709651 3.652280 7.284998 7.798929 1.716109 2.295877 4.667201 5.427424 3.289393 3.273857 2.419183 0.989971 0.000000 5.120686 6.428408 5.275227 4.354985 4.864453 4.200829 5.786801 3.613042 7.581221 4.268594 7.197828 7.503794 3.512689 2.535693 7.877111 3.895394 8.081321 8.446728 3.155191 3.848961 4.839095 5.386047 3.483328 3.874648 2.510723 0.962213 1.565371 0.000000 3.491226 2.937785 4.860986 3.347498 3.662471 3.608650 3.629778 7.069169 1.707852 3.381508 4.039277 3.447324 4.055672 4.713372 4.452980 3.476536 2.685888 3.199855 6.493135 5.891323 2.851662 3.402287 4.548753 4.183624 5.021257 5.897633 6.028344 6.811234 0.000000 3.515963 3.333688 4.894775 3.042679 3.612840 3.313704 3.789229 6.751325 2.343299 2.437997 4.442475 3.930295 3.451569 4.033459 4.992018 2.734827 3.283339 3.659518 6.122725 5.636749 1.881303 2.475262 3.738491 3.519684 4.216769 5.184291 5.435203 6.063299 0.974669 0.000000 2.732858 2.033275 4.041801 2.734122 3.206289 3.377739 3.247957 6.492045 2.198177 3.587943 3.819099 3.418137 4.119703 4.683080 4.102621 3.699353 3.059076 3.768948 5.912653 5.221538 3.285446 3.990898 4.431372 3.882930 4.866991 5.686515 5.667480 6.634887 0.967593 1.553790 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:-.0521,-1.2353,-.8045;-1.2322,-1.2352,-1.5421;.6817,-2.4143,-.9989;.7457,-.1247,-1.1256;-.3958,-1.1289,.6623;-.0547,-.2894,1.1561;-1.359,-1.3551,.9216;3.0773,-2.7089,.9943;-3.391,1.0577,-.0395;.8857,2.7826,-.4316;-2.8062,-1.618,1.3223;-3.3362,-.802,1.1252;.4906,.9138,1.8598;1.4639,.8653,1.7889;-3.221,-2.3331,.8292;.2361,1.7163,1.361;-4.0186,.6204,.588;-4.4183,1.3079,1.1264;3.0808,-1.9995,.3443;2.322,-2.1837,-.2387;.0127,2.9423,.0187;-.0843,3.8943,.1192;2.3315,2.167,-1.0504;1.9889,1.4403,-1.588;2.7799,1.7044,-.3177;3.1813,.579,1.153;3.194,-.367,.8614;3.9919,.7243,1.6506;-2.17,1.5197,-1.1406;-1.3962,2.0136,-.813;-1.8245,.7099,-1.5418; 0.5671442 0.3875843 0.3064143 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= 2.94D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99909298768 -1013.04176869186 -0.042675704178 -1013.04197633519 -0.000207643327 -1013.04225835611 -0.000282020919 -1013.04227687809 -0.000018521986 -1013.04227829802 -0.000001419929 -1013.04227841088 -0.000000112855 -1013.04227842665 -0.000000015772 -1013.04227842679 -0.000000000137 -1013.04227842689 -0.000000000100 -1013.04227843 10 1.009730630761e+03 -4.586009508628e+03 1.471481995702e+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. PT3125.200S Fri Sep 30 00:47:41 2022 -24.64940 -24.64851 -24.64645 -19.16425 -19.15619 -19.14960 -19.14896 -19.14253 -19.13931 -19.13375 -19.12953 -19.12150 -6.86068 -1.20546 -1.16194 -1.16176 -1.06579 -1.04935 -1.04111 -1.03394 -1.03247 -1.02394 -1.01768 -1.01635 -1.00347 -0.59457 -0.59096 -0.57065 -0.56372 -0.55903 -0.55756 -0.54832 -0.54466 -0.54280 -0.53476 -0.52919 -0.50990 -0.49940 -0.46048 -0.44679 -0.43891 -0.43231 -0.42700 -0.42197 -0.41248 -0.40896 -0.39977 -0.39767 -0.39497 -0.38430 -0.37730 -0.37360 -0.36382 -0.35521 -0.34657 -0.34392 -0.34226 -0.33826 -0.33097 -0.33043 -0.31709 -0.01877 0.00211 0.00971 0.02895 0.03572 0.04017 0.06283 0.07001 0.07197 0.09092 0.09431 0.10513 0.11565 0.12191 0.12401 0.12890 0.13499 0.14018 0.14247 0.15111 0.15287 0.16098 0.16320 0.17210 0.17825 0.17989 0.18367 0.18622 0.19228 0.20227 0.20512 0.20988 0.21227 0.21478 0.22127 0.22528 0.23154 0.23508 0.24238 0.24662 0.25032 0.25179 0.25905 0.26218 0.26353 0.27264 0.27829 0.27924 0.28787 0.29176 0.29686 0.29973 0.30293 0.30464 0.31627 0.32783 0.33409 0.34890 0.35509 0.35950 0.36677 0.37662 0.38533 0.38944 0.39523 0.40554 0.41334 0.41829 0.42766 0.43377 0.44787 0.45461 0.45729 0.47083 0.47619 0.49026 0.49231 0.49829 0.50418 0.51091 0.51784 0.52131 0.53090 0.53909 0.54793 0.55577 0.56029 0.56743 0.56831 0.58196 0.59082 0.59565 0.60441 0.61359 0.61878 0.62143 0.63047 0.64675 0.65902 0.66340 0.66436 0.66696 0.68512 0.70037 0.71075 0.72175 0.72438 0.73223 0.74873 0.75815 0.76400 0.78553 0.78800 0.79674 0.80623 0.80978 0.81510 0.82854 0.83463 0.84157 0.84845 0.85475 0.86023 0.86974 0.87511 0.88059 0.89510 0.89778 0.90811 0.91175 0.91242 0.92576 0.92765 0.94090 0.94377 0.95178 0.97149 0.97235 0.98460 0.98762 0.99569 1.00077 1.00160 1.01361 1.01500 1.02031 1.02506 1.03084 1.03775 1.04280 1.04894 1.06141 1.06953 1.07233 1.07456 1.09305 1.09982 1.10207 1.10838 1.11251 1.12020 1.12253 1.13294 1.14522 1.15307 1.15523 1.15900 1.16339 1.17433 1.18377 1.19526 1.19666 1.21742 1.21915 1.22775 1.23960 1.24733 1.24966 1.25666 1.26189 1.27244 1.27955 1.28308 1.29235 1.30244 1.31737 1.32052 1.32576 1.34154 1.34582 1.35393 1.35658 1.36299 1.37406 1.37837 1.38529 1.39616 1.40942 1.41910 1.42800 1.42948 1.43490 1.45067 1.45414 1.46993 1.47672 1.48279 1.49250 1.50289 1.50812 1.52348 1.53348 1.54446 1.54642 1.55593 1.56334 1.56910 1.58756 1.59237 1.59585 1.60376 1.60827 1.63491 1.63988 1.64731 1.65922 1.68573 1.70148 1.71745 1.73552 1.74418 1.74830 1.75315 1.76291 1.77325 1.79052 1.80758 1.81027 1.83299 1.83853 1.85289 1.87807 1.90034 1.93524 1.96097 1.97231 2.00254 2.04112 2.04385 2.04995 2.06027 2.07874 2.10693 2.12614 2.14005 2.14821 2.17964 2.20571 2.21074 2.22212 2.24940 2.27125 2.29041 2.29380 2.31327 2.32095 2.35675 2.44786 2.52012 2.57561 2.60713 2.61553 2.68340 2.70053 2.70861 2.71678 2.72787 2.74388 2.75534 2.76736 2.78004 2.79108 2.79255 2.81999 2.85144 2.86391 2.87766 2.88818 2.91913 2.96570 2.98787 3.03970 3.09643 3.12157 3.14350 3.14752 3.16957 3.18093 3.18929 3.20427 3.21317 3.22601 3.24123 3.25396 3.27319 3.29040 3.30759 3.31123 3.32432 3.33596 3.34410 3.35589 3.36754 3.38242 3.39835 3.40616 3.40697 3.41941 3.42227 3.43377 3.44080 3.45029 3.45532 3.46195 3.47615 3.48440 3.48762 3.50342 3.51406 3.51747 3.52751 3.53355 3.53802 3.54956 3.58057 3.58961 3.59505 3.63793 3.67328 3.71433 3.74797 3.77123 3.79707 3.82002 3.83432 3.84760 3.89472 3.92521 3.94120 3.99117 3.99519 4.01693 4.02436 4.03229 4.07987 4.10714 4.11910 4.12941 4.13810 4.15570 4.18006 4.19243 4.20166 4.21254 4.22435 4.24978 4.25806 4.27648 4.29042 4.29686 4.31830 4.33980 4.35784 4.37156 4.38810 4.39781 4.42477 4.60843 4.61602 4.62693 4.63132 4.63934 4.65280 4.65766 4.66614 4.69458 4.70295 4.71423 4.72363 4.73216 4.74996 4.75727 4.76410 4.77734 4.79349 4.81264 4.81987 4.82595 4.84424 4.84842 4.85428 4.87235 4.87912 4.91863 4.94349 4.96047 4.97801 4.98990 5.01830 5.03531 5.04921 5.07884 5.09285 5.10435 5.11101 5.12534 5.13210 5.13752 5.14863 5.15225 5.16601 5.18358 5.19059 5.19204 5.19930 5.20283 5.21120 5.23556 5.24385 5.25466 5.26506 5.27466 5.27699 5.28248 5.29482 5.30445 5.31687 5.34046 5.35655 5.37174 5.37639 5.37834 5.38954 5.40198 5.41255 5.42063 5.42714 5.44427 5.44937 5.45377 5.45982 5.47156 5.48589 5.49845 5.50743 5.51539 5.51997 5.53939 5.54154 5.56995 5.57750 5.58150 5.59307 5.59549 5.60209 5.61308 5.62385 5.63542 5.63804 5.66989 5.68426 5.70022 5.72717 5.73147 5.74250 5.75167 5.76527 5.77725 5.78560 5.80244 5.83018 5.83304 5.84726 5.88646 5.90750 5.96227 6.11112 6.45385 6.50889 6.51615 6.53193 6.55984 6.60774 6.64437 6.65037 6.65822 6.66389 6.69594 6.72558 6.73429 6.76096 6.77776 6.82064 6.87861 6.88379 6.91620 6.92739 6.94510 6.94568 6.96140 6.96434 6.97937 6.99095 7.00557 7.01394 7.01914 7.04061 7.04621 7.05515 7.06408 7.07829 7.08162 7.10512 7.13986 7.17098 7.18299 7.25045 7.35171 7.37015 7.43172 7.46801 7.48549 7.68244 8.03723 8.08664 14.35204 14.36276 14.37193 14.37272 14.37933 14.39376 14.39702 14.40033 14.40656 14.41030 14.41340 14.41973 14.42675 14.43015 14.43516 14.43687 14.44206 14.44681 14.45311 14.46038 14.46535 14.47354 14.48353 14.48944 14.49891 14.51893 14.61019 14.63862 14.65131 14.66168 14.67207 14.67466 14.67875 14.69776 14.70269 14.79006 14.91593 15.03134 15.03390 15.03954 15.05392 15.05673 15.07216 15.08600 15.09303 16.06374 19.33843 19.35467 19.37549 19.37907 19.40009 19.40817 19.41123 19.43454 19.44807 19.48113 19.48987 19.55488 19.61434 19.62734 19.69637 49.99755 50.00272 50.00973 50.01268 50.03441 50.04048 50.06740 50.08757 50.14198 67.00390 67.07792 67.09749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.947184 -0.362833 -0.410418 -0.326884 -1.095031 0.646868 0.677870 0.225326 0.461296 0.456690 -0.726262 0.478954 -0.712656 0.341479 0.224845 0.355536 -0.706828 0.231512 -0.573743 0.319862 -0.741478 0.265732 -0.601062 0.272712 0.340163 -0.709194 0.458517 0.261454 -0.658298 0.389093 0.269594 -0.00000 1.6665 1.4914 3.8027 4.4116 -69.8471 -69.1507 -86.4252 -2.6838 4.9262 0.3997 5.2939 5.9903 -11.2842 -2.6838 4.9262 0.3997 23.0307 22.9179 -11.6905 -15.8051 -9.3608 62.4645 20.4929 -0.0329 29.5896 -13.4112 -2121.1462 -1104.3006 -672.7229 -12.2519 72.3620 -50.1221 4.8077 25.7609 10.3964 -540.0354 -447.1019 -362.0325 65.8421 30.1319 -31.3130 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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) GINC-CIBELES2-052 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0422784 RMSD=2.739e-09 Dipole=-0.9402635,1.3167852,-0.6280759 Quadrupole=5.7133623,1.313337,-7.0266992,1.980671,-0.801604,4.8889907 PG=C01 [X(B1F3H18O9)] 0 -0.0406976476 -1.3860054836 0.0549009785 0 1.2717114821 -1.8446844118 0.1175027246 0 -0.9591033494 -2.4446957287 0.008817425 0 -0.3376642821 -0.5510095511 1.1446990352 0 -0.2077782591 -0.5603703542 -1.1986103287 0 -0.4507900364 0.433855022 -1.066842669 0 0.5041519474 -0.6830869805 -1.9226273332 0 -3.8756268293 -1.5090107692 -0.6366653672 0 3.3270392678 0.7466998806 -0.9944278691 0 0.1044988281 2.2988203228 1.942393198 0 1.5914753918 -0.7960841551 -2.9852309203 0 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