Gaussian 16 GINC-BELVIS14 LAMSABHI Optimization acidity/ CONF40 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8291,-.8378,.9829;-1.9885,-.7753,.1959;-.9144,.1584,1.9928;-.7855,-2.0984,1.6314;.3261,-.6504,.1277;1.1781,-.714,.6146;.4584,-2.0095,3.1579;.5615,.9626,-.5797;-.1618,.8375,-3.8386;1.3739,2.2107,1.8338;1.2389,2.349,.8802;1.6278,1.4295,-3.4052;2.0686,.5893,-3.2673;.5511,1.7844,2.0948;1.3604,1.7083,-2.5027;.6364,1.8908,-.8902;-.2999,2.1049,-1.1041;1.0047,-1.5588,3.8161;.507,-.7521,3.9676;-1.0359,.4202,-3.7577;-.8434,-.4255,-3.3106;-.3785,-1.8715,-2.2517;.0252,-1.4845,-1.4497;-1.2304,-2.1684,-1.9243;-1.9936,1.8516,-1.6239;-1.7643,1.3717,-2.4517;-2.2449,1.1566,-1.0073;2.5801,-.3896,1.6653;2.2572,-.8204,2.472;2.3624,.5525,1.7833; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229284/Gau-31626.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229284/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #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 acidity/ CONF40 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 11 19 19 19 16 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 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 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 (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 4 5 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 20 21 22 22 25 25 28 28 2 3 4 5 7 6 8 23 28 18 16 12 20 11 14 30 16 13 15 16 17 25 19 29 21 26 22 23 24 26 27 29 30 1.4026 1.4211 1.4183 1.4495 1.9711 0.9835 1.777 1.8095 1.7818 0.9668 0.9817 1.9342 0.972 0.973 0.9628 1.9311 1.9255 0.9587 0.9817 1.777 0.984 1.7897 0.96 1.98 0.9757 1.7725 1.8516 0.9778 0.9597 0.9839 0.9625 0.9699 0.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 6 6 8 5 4 12 11 11 14 10 9 9 13 8 8 8 11 11 15 16 7 7 19 9 9 21 21 21 23 17 17 26 6 6 29 18 10 1 1 1 1 1 1 4 5 5 5 5 5 5 6 7 9 10 10 10 11 12 12 12 16 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 29 30 3 4 5 4 5 5 7 6 8 23 8 23 23 28 18 20 14 30 30 16 13 15 15 11 15 17 15 17 17 25 19 29 29 21 26 26 23 24 24 26 27 27 29 30 30 28 28 108.5359 108.7572 108.778 107.4587 112.1179 111.1087 109.4741 112.9525 117.2437 108.7988 98.1091 123.0842 95.3617 164.1353 154.8004 160.8779 102.1228 99.6356 93.6873 155.6149 100.9224 92.3404 103.9949 87.5898 102.7696 101.645 136.9982 116.4754 102.2897 158.8811 101.8979 93.9659 96.9941 103.4677 101.5596 102.0488 105.2853 102.3509 102.0717 95.3286 99.3944 104.3343 98.4845 94.1119 104.7402 160.2037 161.4481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 12 20 5 20 5 12 20 5 20 8 15 21 23 26 8 15 21 23 26 16 16 22 22 25 16 16 22 22 25 9 20 8 9 1 9 20 8 9 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 184.1301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.8326 171.2755 178.6513 170.8876 175.3319 173.213 179.698 195.7443 171.5058 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 3 5 2 2 2 3 3 3 4 4 4 1 1 8 23 1 1 1 6 6 6 23 23 23 1 1 6 6 8 8 5 5 4 4 20 20 12 12 14 30 11 14 10 10 10 9 9 9 13 13 13 8 11 15 16 16 7 19 9 9 26 26 9 9 21 21 6 30 6 29 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 9 9 9 9 10 10 10 10 11 11 11 12 12 12 12 12 12 16 16 16 17 17 18 18 20 20 20 20 20 20 20 20 28 28 28 28 4 4 4 5 5 5 5 5 5 5 5 5 7 6 6 6 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 28 28 18 18 12 12 20 20 11 11 30 30 16 16 16 16 16 16 16 16 16 17 17 17 25 25 29 29 22 22 22 22 25 25 25 25 29 29 30 30 7 7 7 6 8 23 6 8 23 6 8 23 18 28 28 28 11 15 17 11 15 17 11 15 17 21 24 21 24 21 24 29 30 19 29 13 15 21 26 16 16 28 28 8 15 17 8 11 17 8 11 17 25 25 25 26 27 28 28 23 24 23 24 17 27 17 27 18 18 10 10 -161.5665 -44.2603 78.7301 -178.0228 69.0006 -37.6358 61.9358 -51.0408 -157.6773 -58.3319 -171.3085 82.0551 15.2396 -73.2785 50.9501 152.8077 75.4676 -146.7521 -40.591 -44.8694 92.9109 -160.928 -169.8876 -32.1072 74.0539 101.3286 -2.2248 -123.1979 133.2487 -18.5467 -122.1001 92.1515 -13.4319 31.9397 -66.0704 61.4247 -43.3127 -41.11 64.4396 -38.7437 57.179 -69.6601 33.3072 -16.4923 -122.7069 85.3215 73.6686 170.9775 -30.0709 -26.6372 70.6716 -130.3767 -31.0092 -124.1433 75.0044 -49.7779 55.7355 45.6866 -56.8297 57.7816 163.47 -45.6339 60.0546 -26.6112 -125.8449 78.7655 -20.4682 -24.7712 71.787 19.6143 -80.2824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1063.2930929648 30 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= 388 RedAO= T EigKep= 1.37D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 22 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00179 0.00285 0.00395 0.00688 0.00699 0.00786 0.00804 0.00928 0.01114 0.01296 0.01411 0.01577 0.01884 0.01974 0.02348 0.02435 0.03037 0.03300 0.03531 0.03985 0.04137 0.04255 0.04303 0.04521 0.04863 0.04993 0.05079 0.05135 0.05316 0.05591 0.05835 0.05929 0.06210 0.06301 0.06552 0.06941 0.07001 0.07061 0.07653 0.07961 0.08179 0.08505 0.08716 0.08993 0.09437 0.09659 0.09937 0.10158 0.10640 0.10945 0.11173 0.11973 0.13127 0.13974 0.15068 0.16691 0.17280 0.18653 0.19283 0.20758 0.24047 0.27799 0.38318 0.40534 0.42361 0.43560 0.45360 0.46780 0.47699 0.48315 0.49648 0.50088 0.51501 0.51605 0.52180 0.52334 0.52708 0.54798 0.54975 0.55491 0.55634 0.55811 0.57940 -2.09852908e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.67777 2.72313 2.69574 2.72976 3.57914 1.85615 3.36266 3.45923 3.45274 1.83732 1.86153 3.64232 1.84144 1.84276 1.83328 3.63036 3.68268 1.81664 1.86501 3.33620 1.86135 3.44204 1.82362 3.72662 1.84837 3.47912 3.52493 1.85284 1.82184 1.85629 1.83107 1.84028 1.84749 1.89582 1.90486 1.89731 1.86236 1.95051 1.95179 1.90144 1.94798 1.98759 1.85414 1.76661 2.20533 1.68427 2.82908 2.65995 2.85047 1.77804 1.83345 1.61642 2.65106 2.01032 1.64382 1.83322 1.51071 1.82885 1.77356 2.41142 2.01978 1.77085 2.74647 1.76650 1.67944 1.70130 1.81925 1.79988 1.73276 1.84717 1.83068 1.77559 1.68278 1.73077 1.82690 1.74012 1.62838 1.82324 2.75088 2.77674 3.21529 2.94969 2.97538 3.13006 2.96022 3.03396 3.10479 3.01455 3.47308 2.95649 -2.74063 -0.69513 1.44266 3.14134 1.15437 -0.67726 1.04909 -0.93788 -2.76951 -1.03754 -3.02451 1.42705 0.24583 -1.15077 0.96981 2.83415 1.30558 -2.54778 -0.70456 -0.77265 1.65718 -2.78278 -3.03963 -0.60981 1.23342 1.85763 0.01338 -2.10779 2.33114 -0.16351 -2.00776 1.48879 -0.34884 0.55188 -1.17462 1.60155 -0.29691 -1.06001 0.74285 -0.65627 1.01951 -1.31117 0.48715 -0.30247 -2.19488 1.46453 1.19038 2.94617 -0.62617 -0.82500 0.93079 -2.64155 -0.50574 -2.10754 1.37765 -0.94001 0.91078 0.84680 -0.93721 0.83651 2.67743 -0.97896 0.86196 -0.40467 -2.13109 1.44105 -0.28538 -0.45062 1.22477 0.42635 -1.33479 -0.00006 0.00001 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00003 0.00001 -0.00005 -0.00003 0.00026 -0.00001 -0.00002 0.00017 0.00011 -0.00001 -0.00001 0.00031 -0.00001 0.00001 -0.00001 0.00008 -0.00041 -0.00001 -0.00002 0.00009 -0.00001 0.00009 -0.00000 0.00012 0.00001 -0.00007 -0.00013 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 0.00005 -0.00001 0.00000 -0.00013 -0.00002 0.00029 0.00016 -0.00013 -0.00014 -0.00012 0.00003 -0.00020 -0.00010 0.00001 -0.00010 -0.00022 0.00037 0.00016 -0.00001 0.00000 0.00006 0.00001 -0.00004 0.00014 -0.00021 0.00004 -0.00007 -0.00003 0.00023 0.00004 -0.00002 0.00030 -0.00024 0.00005 0.00024 0.00001 0.00002 -0.00011 0.00004 -0.00009 -0.00007 0.00001 -0.00006 0.00008 0.00017 0.00005 -0.00001 0.00004 0.00006 -0.00023 -0.00000 0.00016 0.00028 -0.00004 0.00006 0.00006 0.00008 -0.00021 -0.00021 -0.00028 -0.00016 -0.00017 -0.00023 -0.00022 -0.00022 -0.00029 -0.00016 -0.00024 0.00001 -0.00032 -0.00022 -0.00004 -0.00001 -0.00023 -0.00005 -0.00002 -0.00002 0.00016 0.00020 0.00010 -0.00013 0.00012 -0.00010 -0.00020 -0.00042 0.00023 0.00025 0.00020 0.00012 0.00174 0.00170 -0.00155 -0.00172 -0.00029 -0.00054 0.00039 0.00033 0.00041 0.00028 0.00039 -0.00021 -0.00004 -0.00019 -0.00039 -0.00021 -0.00037 -0.00006 -0.00006 -0.00005 0.00011 0.00013 -0.00011 -0.00012 0.00006 0.00018 -0.00019 -0.00008 0.00021 0.00032 0.00020 0.00030 0.00024 0.00015 -0.00021 -0.00010 -0.00015 0.00005 0.00002 0.00007 -0.00007 0.00002 -0.00056 -0.00015 -0.00036 0.00001 0.00005 -0.00057 0.00002 0.00003 0.00001 -0.00047 -0.00057 0.00001 0.00001 0.00016 0.00003 -0.00010 0.00001 0.00026 0.00001 -0.00034 -0.00024 0.00001 -0.00000 0.00003 -0.00001 -0.00002 0.00005 0.00007 0.00003 0.00005 -0.00005 -0.00010 0.00001 0.00005 0.00007 0.00043 -0.00024 -0.00000 -0.00007 -0.00008 -0.00000 -0.00017 -0.00013 0.00002 -0.00012 -0.00009 0.00011 0.00001 -0.00008 -0.00005 0.00002 -0.00002 -0.00004 0.00014 -0.00003 -0.00009 -0.00013 -0.00001 0.00001 -0.00005 0.00005 0.00018 -0.00030 0.00027 0.00021 0.00003 -0.00020 0.00023 0.00004 -0.00001 -0.00008 0.00011 -0.00004 -0.00010 0.00023 0.00017 -0.00002 -0.00030 0.00030 -0.00005 -0.00013 -0.00004 -0.00026 0.00014 0.00004 0.00010 -0.00006 0.00011 -0.00020 -0.00016 0.00006 -0.00025 -0.00021 0.00019 -0.00012 -0.00008 -0.00010 -0.00035 0.00019 0.00005 0.00004 0.00016 0.00008 -0.00020 -0.00008 -0.00015 -0.00011 0.00001 -0.00007 0.00040 0.00009 0.00028 -0.00003 0.00003 -0.00028 0.00013 0.00004 -0.00008 -0.00003 -0.00023 -0.00014 0.00011 -0.00013 0.00033 0.00020 -0.00021 -0.00023 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00006 0.00001 0.00001 0.00006 0.00017 0.00018 0.00011 -0.00013 -0.00009 0.00015 0.00017 0.00028 0.00046 0.00017 0.00035 0.00011 -0.00012 0.00015 -0.00007 0.00007 0.00001 0.00006 0.00009 -0.00012 0.00007 -0.00004 0.00003 0.00019 0.00001 -0.00058 0.00002 -0.00025 -0.00000 0.00004 -0.00026 0.00001 0.00005 0.00001 -0.00039 -0.00098 0.00001 -0.00001 0.00025 0.00002 -0.00001 0.00001 0.00037 0.00001 -0.00041 -0.00037 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00004 0.00003 0.00004 -0.00001 -0.00011 0.00001 -0.00008 0.00005 0.00072 -0.00008 -0.00014 -0.00021 -0.00020 0.00003 -0.00038 -0.00023 0.00003 -0.00022 -0.00031 0.00048 0.00017 -0.00009 -0.00005 0.00008 -0.00002 -0.00007 0.00028 -0.00024 -0.00006 -0.00019 -0.00004 0.00023 -0.00001 0.00003 0.00048 -0.00053 0.00032 0.00046 0.00005 -0.00017 0.00012 0.00008 -0.00010 -0.00015 0.00011 -0.00010 -0.00002 0.00040 0.00022 -0.00003 -0.00027 0.00036 -0.00028 -0.00013 0.00012 0.00003 0.00010 0.00010 0.00016 0.00003 -0.00009 -0.00041 -0.00044 -0.00010 -0.00042 -0.00045 -0.00003 -0.00034 -0.00037 -0.00026 -0.00060 0.00019 -0.00027 -0.00018 0.00012 0.00007 -0.00043 -0.00013 -0.00017 -0.00013 0.00017 0.00013 0.00050 -0.00003 0.00040 -0.00013 -0.00017 -0.00070 0.00037 0.00029 0.00012 0.00009 0.00150 0.00156 -0.00144 -0.00185 0.00004 -0.00034 0.00018 0.00010 0.00039 0.00024 0.00034 -0.00020 -0.00002 -0.00013 -0.00038 -0.00020 -0.00031 0.00012 0.00011 0.00006 -0.00002 0.00004 0.00005 0.00005 0.00034 0.00064 -0.00002 0.00027 0.00032 0.00020 0.00035 0.00023 0.00032 0.00016 -0.00015 -0.00002 2.67766 2.72319 2.69570 2.72979 3.57932 1.85616 3.36208 3.45925 3.45248 1.83732 1.86157 3.64206 1.84144 1.84281 1.83329 3.62997 3.68170 1.81664 1.86500 3.33645 1.86137 3.44203 1.82362 3.72700 1.84838 3.47871 3.52457 1.85283 1.82183 1.85632 1.83106 1.84026 1.84753 1.89587 1.90488 1.89735 1.86235 1.95040 1.95180 1.90136 1.94803 1.98831 1.85405 1.76648 2.20511 1.68407 2.82910 2.65957 2.85024 1.77807 1.83323 1.61611 2.65154 2.01049 1.64373 1.83318 1.51079 1.82883 1.77349 2.41170 2.01955 1.77079 2.74628 1.76646 1.67967 1.70129 1.81928 1.80036 1.73223 1.84748 1.83113 1.77563 1.68261 1.73089 1.82698 1.74002 1.62824 1.82335 2.75078 2.77672 3.21569 2.94991 2.97535 3.12979 2.96058 3.03368 3.10465 3.01467 3.47311 2.95659 -2.74053 -0.69497 1.44268 3.14125 1.15396 -0.67769 1.04898 -0.93830 -2.76996 -1.03757 -3.02485 1.42668 0.24557 -1.15137 0.97000 2.83388 1.30539 -2.54767 -0.70449 -0.77308 1.65705 -2.78296 -3.03976 -0.60964 1.23355 1.85813 0.01334 -2.10739 2.33101 -0.16367 -2.00846 1.48915 -0.34855 0.55200 -1.17454 1.60306 -0.29535 -1.06145 0.74100 -0.65624 1.01917 -1.31100 0.48725 -0.30207 -2.19464 1.46488 1.19018 2.94615 -0.62630 -0.82537 0.93059 -2.64186 -0.50562 -2.10743 1.37771 -0.94003 0.91083 0.84685 -0.93716 0.83686 2.67807 -0.97898 0.86224 -0.40434 -2.13089 1.44140 -0.28515 -0.45030 1.22493 0.42620 -1.33480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.001422 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.042987e-07 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 4 5 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 20 21 22 22 25 25 28 28 2 3 4 5 7 6 8 23 28 18 16 12 20 11 14 30 16 13 15 16 17 25 19 29 21 26 22 23 24 26 27 29 30 1.417 1.441 1.4265 1.4445 1.894 0.9822 1.7794 1.8305 1.8271 0.9723 0.9851 1.9274 0.9744 0.9751 0.9701 1.9211 1.9488 0.9613 0.9869 1.7654 0.985 1.8214 0.965 1.972 0.9781 1.8411 1.8653 0.9805 0.9641 0.9823 0.969 0.9738 0.9776 -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 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 6 6 8 5 4 12 11 11 14 10 9 9 13 8 8 8 11 11 15 16 7 7 19 9 9 21 21 21 23 17 17 26 6 6 29 18 10 1 1 1 1 1 1 4 5 5 5 5 5 5 6 7 9 10 10 10 11 12 12 12 16 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 29 30 3 4 5 4 5 5 7 6 8 23 8 23 23 28 18 20 14 30 30 16 13 15 15 11 15 17 15 17 17 25 19 29 29 21 26 26 23 24 24 26 27 27 29 30 30 28 28 108.6227 109.1402 108.7078 106.7053 111.7559 111.8294 108.9444 111.611 113.8805 106.2343 101.2195 126.356 96.5016 162.0942 152.4038 163.3199 101.8743 105.049 92.614 151.8946 115.1829 94.1837 105.036 86.5573 104.7853 101.6174 138.1641 115.725 101.4622 157.3612 101.2128 96.2246 97.4774 104.2351 103.1254 99.28 105.8349 104.89 101.7337 96.4164 99.1657 104.6736 99.7015 93.2996 104.4639 157.6136 159.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 20 5 20 5 12 20 5 8 15 21 23 26 8 15 21 23 16 16 22 22 25 16 16 22 22 9 20 8 9 1 9 20 8 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 184.2228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.0048 170.4766 179.3394 169.6081 173.8333 177.8912 172.7209 198.9929 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 3 5 2 2 2 3 3 3 4 4 4 1 1 8 23 1 1 1 6 6 6 23 23 23 1 1 6 6 8 8 5 5 4 4 20 20 12 12 14 30 11 14 10 10 10 9 9 9 13 13 13 8 11 15 16 16 7 19 9 9 26 26 9 9 21 21 6 30 6 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 9 9 9 9 10 10 10 10 11 11 11 12 12 12 12 12 12 16 16 16 17 17 18 18 20 20 20 20 20 20 20 20 28 28 28 4 4 4 5 5 5 5 5 5 5 5 5 7 6 6 6 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 28 28 18 18 12 12 20 20 11 11 30 30 16 16 16 16 16 16 16 16 16 17 17 17 25 25 29 29 22 22 22 22 25 25 25 25 29 29 30 7 7 7 6 8 23 6 8 23 6 8 23 18 28 28 28 11 15 17 11 15 17 11 15 17 21 24 21 24 21 24 29 30 19 29 13 15 21 26 16 16 28 28 8 15 17 8 11 17 8 11 17 25 25 25 26 27 28 28 23 24 23 24 17 27 17 27 18 18 10 -157.0265 -39.8278 82.6582 179.9857 66.1408 -38.8039 60.1083 -53.7366 -158.6813 -59.4467 -173.2916 81.7637 14.0851 -65.9342 55.5661 162.3849 74.804 -145.9773 -40.3682 -44.2695 94.9492 -159.4417 -174.1582 -34.9395 70.6696 106.4345 0.7664 -120.7673 133.5646 -9.3681 -115.0362 85.3011 -19.9868 31.6202 -67.301 91.7621 -17.0117 -60.7339 42.5623 -37.6017 58.4135 -75.1248 27.9116 -17.3301 -125.7572 83.9116 68.2037 168.803 -35.8771 -47.2688 53.3305 -151.3497 -28.9766 -120.7531 78.9334 -53.8585 52.184 48.5181 -53.698 47.9286 153.4057 -56.0901 49.3869 -23.1857 -122.1026 82.5658 -16.351 -25.8185 70.1741 24.4278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0337620688 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;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8291,-.8378,.9829;-1.9884,-.7753,.1959;-.9144,.1584,1.9928;-.7855,-2.0984,1.6314;.3261,-.6504,.1277;1.1781,-.714,.6146;.4584,-2.0095,3.1579;.5615,.9626,-.5797;-.1618,.8375,-3.8386;1.3739,2.2107,1.8339;1.2389,2.349,.8802;1.6278,1.4295,-3.4052;2.0686,.5893,-3.2672;.5511,1.7844,2.0948;1.3604,1.7083,-2.5027;.6364,1.8909,-.8903;-.2999,2.1049,-1.1041;1.0047,-1.5588,3.8161;.5069,-.7521,3.9676;-1.0359,.4201,-3.7577;-.8434,-.4255,-3.3106;-.3785,-1.8715,-2.2517;.0252,-1.4845,-1.4497;-1.2304,-2.1684,-1.9243;-1.9936,1.8516,-1.6239;-1.7643,1.3717,-2.4517;-2.2449,1.1566,-1.0073;2.5801,-.3896,1.6653;2.2571,-.8204,2.472;2.3624,.5525,1.7834; 0.000000 1.402592 0.000000 1.421076 2.292157 0.000000 1.418343 2.293110 2.289229 0.000000 1.449520 2.318898 2.381535 2.365087 0.000000 2.044537 3.194737 2.653178 2.608887 0.983459 0.000000 2.785880 4.035277 2.818141 1.971128 3.323692 2.943549 0.000000 2.759889 3.181837 3.072876 4.009159 1.776974 2.148918 4.776352 0.000000 5.147748 4.713320 5.918853 6.239403 4.264208 4.902483 7.579020 3.340595 0.000000 3.856283 4.785887 3.077958 4.824206 3.492161 3.174765 4.516798 2.836009 6.035000 0.000000 3.800370 4.543710 3.267004 4.943890 3.224273 3.075111 4.979281 2.124185 5.149174 0.973021 0.000000 5.516601 5.559379 6.100571 6.605899 4.301361 4.577774 7.501237 3.055933 1.934189 5.303085 4.400185 0.000000 5.338320 5.505965 6.062356 6.274313 4.012338 4.190547 7.115426 3.103850 2.315815 5.397479 4.581065 0.958738 0.000000 3.164950 4.075148 2.191298 4.132471 3.138244 2.970922 3.941067 2.797929 6.050677 0.962819 1.505748 5.615696 5.699400 0.000000 4.840068 4.966450 5.271291 6.015571 3.681336 3.952067 6.832148 2.211883 2.204515 4.365630 3.445232 0.981692 1.529092 4.668895 0.000000 3.619665 3.895888 3.703812 4.928992 2.755081 3.056736 5.624219 0.981668 3.231028 2.840252 1.925479 2.742420 3.065186 2.988208 1.776970 0.000000 3.646248 3.582844 3.709042 5.038543 3.082370 3.617361 5.972262 1.523782 3.017137 3.382972 2.522918 3.076978 3.547744 3.325661 2.206872 0.984014 0.000000 3.451027 4.762173 3.155394 2.875534 3.858760 3.315556 0.966801 5.086919 8.105403 4.274946 4.893376 7.839967 7.477950 3.787555 7.122346 5.846831 6.271614 0.000000 3.271229 4.522531 2.597969 2.990145 3.845574 3.419741 1.496333 4.860175 7.994491 3.752737 4.436740 7.770110 7.522089 3.153256 6.974785 5.531820 5.876733 0.960003 0.000000 4.909036 4.238824 5.757705 5.953859 4.254066 5.030459 7.480740 3.598012 0.971975 6.346559 5.514105 2.870248 3.147564 6.215437 2.996042 3.630665 3.228279 8.089635 7.964626 0.000000 4.313338 3.705340 5.335930 5.217850 3.638701 4.424648 6.785696 3.370258 1.529212 6.191271 5.440297 3.091384 3.084076 6.003921 3.172094 3.662430 3.401058 7.449141 7.409677 0.975709 0.000000 3.425566 3.128007 4.735333 3.910974 2.765669 3.461035 5.475702 3.422221 3.147088 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1.542643 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0398,-1.0473,.2604;.0639,-1.8474,.905;1.7416,-.2829,1.2602;2.0048,-1.8955,-.3596;.3788,-.1941,-.6997;1.0187,.3814,-1.1731;3.6176,-.9287,-.5865;-.6988,1.0168,.0344;-3.9092,.1324,-.5511;1.4239,2.5438,1.0541;.4512,2.5374,.9846;-3.4712,1.9523,-1.0103;-3.1658,2.0845,-1.9122;1.6085,1.6396,1.3534;-2.6537,1.9713,-.4578;-1.2353,1.6642,.5476;-1.6156,1.0916,1.253;4.2005,-.1713,-.4083;3.9561,.0439,.5001;-3.8598,-.789,-.2378;-3.1765,-1.1996,-.8046;-1.6342,-1.8878,-1.5964;-.9395,-1.2086,-1.4637;-1.3409,-2.587,-1.001;-2.2407,-.436,2.0233;-2.9011,-.6475,1.3276;-1.4912,-1.021,1.8362;2.2654,1.6684,-1.5306;3.0762,1.1791,-1.3034;2.0534,2.1779,-.7237; 0.6537446 0.3383471 0.2908809 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.37D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 5.91845809e-01 -2.95960775e-01 -1.30580394e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 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 0.001914613 -0.000788707 -0.003324117 -0.005754440 0.002310159 -0.007346534 0.003950513 0.006545250 0.006495822 0.002727326 -0.006046577 0.005861149 0.002785861 0.001351385 -0.003320223 -0.001718005 -0.000718247 -0.000369557 -0.004022906 -0.002811022 -0.003870882 -0.000826604 -0.003602288 0.001807149 0.002706105 0.001125596 -0.001327056 0.004113160 -0.000439671 0.001521294 -0.000956020 0.001274992 -0.003758732 -0.001804248 0.001399566 -0.003561360 0.002955220 -0.002868184 0.000037949 -0.005225568 -0.002589611 0.001402453 -0.000208426 0.001052108 0.003305073 0.001917710 0.002770533 0.000179960 -0.000790630 0.001167614 -0.000057695 0.004577753 -0.000405480 0.000345840 -0.002909771 0.003602104 0.001079545 -0.002818998 0.001639530 -0.001321336 0.001356258 -0.003005394 0.000621818 0.000692903 0.000480089 -0.004781452 0.001564065 0.001813704 0.004528613 -0.003449843 -0.001957373 0.001880989 0.000453698 0.003262426 -0.000395978 -0.000985513 -0.000898689 -0.001303813 -0.001882547 -0.004001165 0.003467659 0.001326873 -0.001101544 -0.002104799 0.000103252 -0.001583550 0.003444659 0.000208212 0.003022447 0.000863561 0.007346534 0.002836367 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49812567101 -1012.49812685776 -0.000001186750 -1012.49812684709 0.000000010677 -1012.49812687793 -0.000000030840 -1012.49812687815 -0.000000000225 -1012.49812687814 0.000000000006 -1012.49812688 6 1.009391885463e+03 -4.553411074169e+03 1.463342941076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT30540.600S Tue Aug 1 18:57:13 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O 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 0.950517 -0.422836 -0.473787 -0.428264 -1.000488 0.462089 0.284965 0.414636 0.354900 -0.579876 0.335257 -0.659524 0.246922 0.260129 0.399554 -0.863702 0.404112 -0.545767 0.248563 -0.724111 0.378591 -0.603805 0.343532 0.239818 -0.660092 0.389033 0.266994 -0.766618 0.379365 0.369893 -1.00000 -24.53201 -24.53162 -24.52851 -19.02765 -19.02219 -19.01632 -19.01353 -19.01074 -19.00868 -19.00413 -19.00317 -18.99870 -6.74262 -1.08388 -1.04305 -1.03861 -0.91967 -0.91837 -0.90952 -0.90748 -0.90059 -0.89584 -0.89326 -0.88208 -0.87983 -0.46240 -0.43552 -0.43230 -0.42801 -0.42380 -0.41823 -0.41684 -0.41287 -0.40888 -0.40377 -0.38555 -0.38183 -0.33254 -0.32240 -0.31765 -0.30648 -0.30290 -0.29756 -0.29237 -0.28997 -0.28799 -0.28259 -0.27500 -0.26646 -0.26379 -0.25810 -0.24621 -0.22280 -0.22022 -0.21456 -0.21285 -0.20987 -0.20511 -0.20259 -0.19945 -0.19250 0.09354 0.10897 0.12106 0.13309 0.14871 0.17389 0.18292 0.19301 0.19511 0.20537 0.20841 0.22563 0.22985 0.23120 0.23960 0.24729 0.25152 0.25723 0.25776 0.26572 0.26905 0.27300 0.27981 0.28420 0.29154 0.29702 0.30223 0.30669 0.31151 0.31327 0.32084 0.32490 0.33013 0.33689 0.34048 0.34613 0.34809 0.35134 0.35515 0.36365 0.36646 0.37184 0.37295 0.37749 0.37982 0.38390 0.38867 0.39612 0.40337 0.40789 0.42104 0.42621 0.42830 0.43430 0.44139 0.44994 0.46287 0.47521 0.48281 0.50066 0.50873 0.51677 0.53114 0.54390 0.55279 0.56952 0.58607 0.59228 0.59766 0.60735 0.61521 0.62575 0.63237 0.63929 0.65038 0.65355 0.66161 0.66370 0.67308 0.68108 0.68861 0.70099 0.70606 0.71070 0.72547 0.73431 0.73787 0.74558 0.75870 0.76364 0.78083 0.79928 0.82879 0.88830 1.03899 1.06268 1.06720 1.07694 1.07875 1.08813 1.09003 1.09375 1.10971 1.11857 1.12325 1.12501 1.12941 1.14019 1.14873 1.15680 1.16070 1.16669 1.17341 1.18152 1.19260 1.19784 1.21141 1.22329 1.22855 1.25136 1.29092 1.31214 1.33360 1.35132 1.36167 1.36375 1.37377 1.38430 1.38858 1.40033 1.40858 1.43067 1.43349 1.44168 1.45053 1.46219 1.46916 1.48338 1.48735 1.49541 1.51650 1.51834 1.52746 1.53372 1.54016 1.54261 1.55348 1.56310 1.56858 1.57968 1.58272 1.59407 1.59610 1.61884 1.62610 1.63934 1.64878 1.66135 1.66239 1.70004 1.70869 1.72932 1.73334 1.74566 1.76903 1.77446 1.79138 1.81392 1.82314 1.83785 1.85292 1.87333 1.88354 1.90035 1.92600 1.93051 1.95927 1.99695 2.08413 2.12503 2.13724 2.15839 2.21227 2.23151 2.27477 2.28626 2.30289 2.31759 2.33919 2.35126 2.35952 2.38949 2.39753 2.42495 2.44991 2.45934 2.49235 2.49781 2.50747 2.55689 2.59876 2.64232 2.66472 2.69491 2.72836 2.75454 2.78068 2.79890 2.81048 2.82418 2.83668 2.84607 2.85117 2.87035 2.89389 2.90368 2.95269 2.98040 3.18187 3.19559 3.20908 3.21308 3.21852 3.22550 3.23325 3.23925 3.24212 3.24502 3.25521 3.26410 3.26817 3.28205 3.28975 3.30315 3.31906 3.32609 3.37656 3.41668 3.44092 3.45186 3.45306 3.45585 3.47056 3.47505 3.49009 3.64768 3.78815 3.79744 3.80325 3.81478 3.82922 3.86018 3.87274 3.87823 3.89838 3.92203 3.93010 3.95232 3.96281 3.96993 3.99682 3.99739 4.01179 4.01672 4.02352 4.02941 4.03696 4.04243 4.05308 4.06842 4.08293 4.11420 4.21171 4.32681 4.35147 4.47658 4.75842 4.78053 5.11558 5.12826 5.13455 5.14831 5.15921 5.18143 5.19284 5.29881 5.30352 5.44818 5.46988 5.48351 5.50680 5.51984 5.52732 5.55725 5.58185 5.58421 5.69615 5.74041 5.74209 5.75944 5.78135 5.79135 5.79765 5.82236 5.85028 6.44729 6.48111 6.51941 6.54677 6.56229 6.58350 6.61378 6.73307 6.78387 14.67293 49.98028 49.99623 50.01062 50.01545 50.02161 50.03480 50.04788 50.07037 50.11462 66.94922 66.97084 66.97606 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 B F F F O 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 0.938415 -0.427152 -0.479692 -0.420889 -0.965359 0.457970 0.281869 0.413121 0.366625 -0.596217 0.327806 -0.672487 0.245520 0.270739 0.393334 -0.824824 0.382371 -0.547789 0.250631 -0.716723 0.368321 -0.590423 0.328198 0.243611 -0.659464 0.373658 0.273008 -0.745255 0.369030 0.362045 -1.00000 4.89780125e-01 -1.32167527e-01 -2.93163226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2449 -0.3359 -0.7451 1.4892 -135.7232 -103.9231 -97.6604 -3.5909 8.2571 -2.7282 -23.2876 8.5124 14.7752 -3.5909 8.2571 -2.7282 60.1237 -44.5032 -7.4249 -7.1793 -4.7570 17.7735 4.2584 5.0078 -1.7027 11.7914 -3888.3959 -1296.3010 -743.5599 -6.7937 100.3344 -9.7836 -38.0075 77.9029 -25.7038 -821.1450 -633.9908 -353.2105 6.0573 -10.4246 -80.6728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4981269 7.431E-9 2.377E-5 7.7761716,3.6438967,-11.4200683,0.8692387,-10.4605404,8.179982 C01 [X(B1F3H17O9)] 0.181625 -0.4196964 0.3662851 -0.000113498 0.000002479 -0.000068664 0.000050760 -0.000021154 0.000029848 0.000015656 -0.000003216 0.000015979 -0.000001668 -0.000003661 0.000027142 0.000052783 0.000056155 -0.000006674 0.000020656 -0.000005139 0.000002817 0.000006164 -0.000034103 0.000004507 -0.000001618 -0.000044582 0.000007330 0.000025517 0.000011546 -0.000025974 0.000015921 0.000007893 0.000023823 -0.000015619 -0.000031550 -0.000031838 -0.000027267 -0.000002166 -0.000016516 0.000012915 -0.000004430 0.000006264 -0.000013201 -0.000005012 -0.000000755 -0.000012040 -0.000002156 0.000000321 0.000036199 0.000017775 0.000025086 -0.000021972 0.000029442 -0.000028343 -0.000007867 0.000004311 0.000000486 0.000000758 0.000012275 -0.000003346 0.000004819 0.000005755 0.000017441 -0.000004933 -0.000009397 0.000002891 -0.000012124 0.000026847 -0.000025495 -0.000005707 -0.000000258 0.000035734 -0.000000045 -0.000011496 0.000007317 0.000004385 -0.000002656 0.000021216 0.000019795 -0.000007007 -0.000001949 -0.000017781 -0.000000176 -0.000003650 -0.000027062 -0.000016794 0.000002755 0.000012404 -0.000006368 -0.000004842 0.000003671 0.000036841 -0.000012912 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7419,-.7905,.9736;-1.913,-.6448,.1892;-.7456,.2224,1.9986;-.7804,-2.0502,1.6419;.411,-.6751,.111;1.2496,-.7699,.6134;.3351,-1.9697,3.1705;.6166,.9412,-.6043;-.156,.7959,-3.8928;1.3835,2.1122,1.8283;1.2661,2.3209,.883;1.5395,1.6206,-3.4922;2.2906,1.0211,-3.4691;.5593,1.643,2.0329;1.3162,1.7879,-2.5455;.6519,1.8762,-.9122;-.2979,2.0603,-1.097;.8584,-1.4843,3.8306;.364,-.6578,3.8913;-1.0242,.3606,-3.8134;-.8282,-.487,-3.3663;-.5411,-1.907,-2.1913;-.0255,-1.5361,-1.4444;-1.3982,-2.0644,-1.7788;-2.0217,1.6967,-1.5599;-1.8157,1.2583,-2.4145;-2.1959,.9678,-.9458;2.6242,-.4594,1.7763;2.251,-.8593,2.582;2.4159,.4923,1.8569; Gaussian 16 GINC-BELVIS14 LAMSABHI Optimization acidity/ CONF40 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7419,-.7905,.9736;-1.913,-.6448,.1892;-.7456,.2224,1.9986;-.7804,-2.0502,1.6419;.411,-.6751,.111;1.2496,-.7699,.6134;.3351,-1.9697,3.1705;.6166,.9412,-.6043;-.156,.7959,-3.8928;1.3835,2.1122,1.8283;1.2661,2.3209,.883;1.5395,1.6206,-3.4922;2.2906,1.0211,-3.4691;.5593,1.643,2.0329;1.3162,1.7879,-2.5455;.6519,1.8762,-.9122;-.2979,2.0603,-1.097;.8584,-1.4843,3.8306;.364,-.6578,3.8913;-1.0241,.3606,-3.8134;-.8282,-.487,-3.3663;-.5411,-1.907,-2.1913;-.0255,-1.5361,-1.4444;-1.3982,-2.0644,-1.7788;-2.0217,1.6967,-1.5599;-1.8157,1.2583,-2.4145;-2.1959,.9678,-.9458;2.6242,-.4594,1.7763;2.251,-.8593,2.582;2.4159,.4923,1.8569; Optimization acidity/ CONF40 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 11 19 19 19 16 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 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 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 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/acidity/gas/CONF40/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 4 5 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 20 21 22 22 25 25 28 28 2 3 4 5 7 6 8 23 28 18 16 12 20 11 14 30 16 13 15 16 17 25 19 29 21 26 22 23 24 26 27 29 30 1.417 1.441 1.4265 1.4445 1.894 0.9822 1.7794 1.8305 1.8271 0.9723 0.9851 1.9274 0.9744 0.9751 0.9701 1.9211 1.9488 0.9613 0.9869 1.7654 0.985 1.8214 0.965 1.972 0.9781 1.8411 1.8653 0.9805 0.9641 0.9823 0.969 0.9738 0.9776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 6 6 8 5 4 12 11 11 14 10 9 9 13 8 8 8 11 11 15 16 7 7 19 9 9 21 21 21 23 17 17 26 6 6 29 18 10 1 1 1 1 1 1 4 5 5 5 5 5 5 6 7 9 10 10 10 11 12 12 12 16 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 29 30 3 4 5 4 5 5 7 6 8 23 8 23 23 28 18 20 14 30 30 16 13 15 15 11 15 17 15 17 17 25 19 29 29 21 26 26 23 24 24 26 27 27 29 30 30 28 28 108.6227 109.1402 108.7078 106.7053 111.7559 111.8294 108.9444 111.611 113.8805 106.2343 101.2195 126.356 96.5016 162.0942 152.4038 163.3199 101.8743 105.049 92.614 151.8946 115.1829 94.1837 105.036 86.5573 104.7853 101.6174 138.1641 115.725 101.4622 157.3612 101.2128 96.2246 97.4774 104.2351 103.1254 99.28 105.8349 104.89 101.7337 96.4164 99.1657 104.6736 99.7015 93.2996 104.4639 157.6136 159.0954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 12 20 5 20 5 12 20 5 20 8 15 21 23 26 8 15 21 23 26 16 16 22 22 25 16 16 22 22 25 9 20 8 9 1 9 20 8 9 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 184.2228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.0048 170.4766 179.3394 169.6081 173.8333 177.8912 172.7209 198.9929 169.3942 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 3 5 2 2 2 3 3 3 4 4 4 1 1 8 23 1 1 1 6 6 6 23 23 23 1 1 6 6 8 8 5 5 4 4 20 20 12 12 14 30 11 14 10 10 10 9 9 9 13 13 13 8 11 15 16 16 7 19 9 9 26 26 9 9 21 21 6 30 6 29 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 9 9 9 9 10 10 10 10 11 11 11 12 12 12 12 12 12 16 16 16 17 17 18 18 20 20 20 20 20 20 20 20 28 28 28 28 4 4 4 5 5 5 5 5 5 5 5 5 7 6 6 6 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 28 28 18 18 12 12 20 20 11 11 30 30 16 16 16 16 16 16 16 16 16 17 17 17 25 25 29 29 22 22 22 22 25 25 25 25 29 29 30 30 7 7 7 6 8 23 6 8 23 6 8 23 18 28 28 28 11 15 17 11 15 17 11 15 17 21 24 21 24 21 24 29 30 19 29 13 15 21 26 16 16 28 28 8 15 17 8 11 17 8 11 17 25 25 25 26 27 28 28 23 24 23 24 17 27 17 27 18 18 10 10 -157.0265 -39.8278 82.6582 179.9857 66.1408 -38.8039 60.1083 -53.7366 -158.6813 -59.4467 -173.2916 81.7637 14.0851 -65.9342 55.5661 162.3849 74.804 -145.9773 -40.3682 -44.2695 94.9492 -159.4417 -174.1582 -34.9395 70.6696 106.4345 0.7664 -120.7673 133.5646 -9.3681 -115.0362 85.3011 -19.9868 31.6202 -67.301 91.7621 -17.0117 -60.7339 42.5623 -37.6017 58.4135 -75.1248 27.9116 -17.3301 -125.7572 83.9116 68.2037 168.803 -35.8771 -47.2688 53.3305 -151.3497 -28.9766 -120.7531 78.9334 -53.8585 52.184 48.5181 -53.698 47.9286 153.4057 -56.0901 49.3869 -23.1857 -122.1026 82.5658 -16.351 -25.8185 70.1741 24.4278 -76.4777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00028 0.00049 0.00061 0.00082 0.00085 0.00089 0.00102 0.00130 0.00179 0.00209 0.00280 0.00392 0.00452 0.00552 0.00579 0.00606 0.00651 0.00672 0.00706 0.00780 0.00864 0.00913 0.01005 0.01052 0.01075 0.01147 0.01172 0.01304 0.01365 0.01413 0.01465 0.01521 0.01593 0.01650 0.01682 0.01840 0.01918 0.01980 0.02106 0.02172 0.02239 0.02300 0.02455 0.02531 0.02622 0.02877 0.03053 0.03476 0.04493 0.05160 0.05596 0.05996 0.06947 0.07218 0.07745 0.08145 0.09500 0.09604 0.10656 0.13340 0.15258 0.16388 0.19452 0.22900 0.23983 0.32232 0.37375 0.37493 0.41553 0.42015 0.43597 0.44442 0.45627 0.46985 0.47350 0.47653 0.48033 0.48475 0.48799 0.50400 0.50809 0.53025 0.53287 0.54147 Angle between quadratic step and forces= 73.51 degrees. 1 2 3 0.00322844 0.00002780 0.00000000 0.00004390 0.00000721 0.00000721 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.67777 2.72313 2.69574 2.72976 3.57914 1.85615 3.36266 3.45923 3.45274 1.83732 1.86153 3.64232 1.84144 1.84276 1.83328 3.63036 3.68268 1.81664 1.86501 3.33620 1.86135 3.44204 1.82362 3.72662 1.84837 3.47912 3.52493 1.85284 1.82184 1.85629 1.83107 1.84028 1.84749 1.89582 1.90486 1.89731 1.86236 1.95051 1.95179 1.90144 1.94798 1.98759 1.85414 1.76661 2.20533 1.68427 2.82908 2.65995 2.85047 1.77804 1.83345 1.61642 2.65106 2.01032 1.64382 1.83322 1.51071 1.82885 1.77356 2.41142 2.01978 1.77085 2.74647 1.76650 1.67944 1.70130 1.81925 1.79988 1.73276 1.84717 1.83068 1.77559 1.68278 1.73077 1.82690 1.74012 1.62838 1.82324 2.75088 2.77674 3.21529 2.94969 2.97538 3.13006 2.96022 3.03396 3.10479 3.01455 3.47308 2.95649 -2.74063 -0.69513 1.44266 3.14134 1.15437 -0.67726 1.04909 -0.93788 -2.76951 -1.03754 -3.02451 1.42705 0.24583 -1.15077 0.96981 2.83415 1.30558 -2.54778 -0.70456 -0.77265 1.65718 -2.78278 -3.03963 -0.60981 1.23342 1.85763 0.01338 -2.10779 2.33114 -0.16351 -2.00776 1.48879 -0.34884 0.55188 -1.17462 1.60155 -0.29691 -1.06001 0.74285 -0.65627 1.01951 -1.31117 0.48715 -0.30247 -2.19488 1.46453 1.19038 2.94617 -0.62617 -0.82500 0.93079 -2.64155 -0.50574 -2.10754 1.37765 -0.94001 0.91078 0.84680 -0.93721 0.83651 2.67743 -0.97896 0.86196 -0.40467 -2.13109 1.44105 -0.28538 -0.45062 1.22477 0.42635 -1.33479 -0.00006 0.00001 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00155 -0.00131 0.00057 -0.00229 -0.00038 -0.00324 0.00221 0.00199 -0.01591 -0.01090 0.00381 0.00354 -0.00330 -0.00336 -0.00138 -0.00095 0.00240 0.00254 0.00200 0.00138 0.00187 -0.00133 -0.00071 -0.00123 -0.00290 -0.00228 -0.00280 0.00203 0.00245 0.00205 -0.00158 -0.00151 0.00932 0.01090 0.00338 0.00468 0.00221 0.00351 -0.00002 -0.00082 0.00029 -0.00052 0.00211 0.00208 -0.00142 -0.00147 -0.00050 0.00067 -0.00030 0.00029 0.01115 0.00009 -0.00201 -0.00187 -0.00129 -0.00033 0.00020 -0.00142 0.00004 0.00020 -0.00004 -0.00102 -0.00454 0.00002 -0.00000 0.00039 0.00008 -0.00034 0.00027 0.00172 0.00003 -0.00087 -0.00113 0.00014 -0.00004 0.00008 -0.00002 -0.00005 0.00012 0.00013 0.00016 0.00011 0.00003 -0.00050 0.00009 0.00090 0.00022 0.00216 -0.00131 0.00021 -0.00008 -0.00065 -0.00029 -0.01460 -0.00131 0.00009 -0.00160 0.00074 0.00345 0.00140 0.00005 -0.00008 -0.00016 0.00019 -0.00001 0.00165 -0.00102 -0.00066 -0.00091 -0.00118 0.00225 -0.00519 0.00013 0.00117 -0.00044 0.00047 0.00215 0.00040 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2.68211 -0.97675 0.86547 -0.40468 -2.13191 1.44134 -0.28589 -0.44849 1.22687 0.42492 -1.33626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.026339 0.003240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.713598e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1068.2123364636 30 30 30 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) -0.0342157117 0.000000 1.417017 0.000000 1.441017 2.321335 0.000000 1.426525 2.316997 2.300716 0.000000 1.444526 2.325436 2.388782 2.377836 0.000000 2.023999 3.193380 2.623824 2.611200 0.982231 0.000000 2.715973 3.961971 2.710461 1.893998 3.322989 2.968975 0.000000 2.708182 3.089239 3.024436 3.993217 1.779441 2.193474 4.775108 0.000000 5.151894 4.671712 5.948484 6.254870 4.302946 4.973211 7.601266 3.381093 0.000000 3.697745 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4.810365 3.445330 3.760354 2.778226 1.827109 3.076491 3.414694 6.437722 2.855782 3.220719 5.767187 5.460529 2.958037 5.043818 4.071120 4.810822 2.896334 3.101819 6.725222 6.194102 5.277973 4.307334 5.603107 6.112589 6.342398 5.716714 0.000000 3.398422 4.807321 3.238847 3.389924 3.086398 2.210513 2.291300 4.008244 7.103270 3.185938 3.737689 6.599406 6.336655 3.069944 5.845811 4.717005 5.343771 1.972044 2.305542 7.288123 6.708427 5.628372 4.674672 5.812575 6.476428 6.781345 5.963102 0.973836 0.000000 3.521045 4.776343 3.176171 4.089883 2.903644 2.121260 3.480908 3.081719 6.306031 1.921101 2.369464 5.536638 5.353665 2.191297 4.719080 3.563050 4.306853 3.198182 3.109948 6.633589 6.226214 5.557793 4.579699 5.856866 5.728628 6.061161 5.417580 0.977648 1.542643 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0398,-1.0473,.2604;.0639,-1.8474,.905;1.7416,-.2829,1.2602;2.0048,-1.8955,-.3596;.3788,-.1941,-.6997;1.0187,.3814,-1.1731;3.6176,-.9287,-.5865;-.6988,1.0168,.0344;-3.9092,.1324,-.5511;1.4239,2.5438,1.0541;.4512,2.5374,.9846;-3.4712,1.9523,-1.0103;-3.1658,2.0845,-1.9122;1.6085,1.6396,1.3534;-2.6537,1.9713,-.4578;-1.2353,1.6642,.5476;-1.6156,1.0916,1.253;4.2005,-.1713,-.4083;3.9561,.0439,.5001;-3.8598,-.789,-.2378;-3.1765,-1.1996,-.8046;-1.6342,-1.8878,-1.5964;-.9395,-1.2086,-1.4637;-1.3409,-2.587,-1.001;-2.2407,-.436,2.0233;-2.9011,-.6475,1.3276;-1.4912,-1.021,1.8362;2.2654,1.6684,-1.5306;3.0762,1.1791,-1.3034;2.0534,2.1779,-.7237; 0.6537446 0.3383471 0.2908809 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= 388 RedAO= T EigKep= 1.37D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49812687815 -1012.49812688 1 1.009391880111e+03 -4.553411060356e+03 1.463342932615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 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= 850000000 NMat= 90 IRICut= 225 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.37% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.79D+01 1.06D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 4.03D+00 2.42D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.93D-02 2.00D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.57D-04 1.32D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.96D-07 4.74D-05. 69 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.89D-10 1.43D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.28D-13 5.58D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.18D-16 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 530 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.038 1.086 95.019 0.061 -0.792 88.468 116.234 0.078 113.808 -0.481 -1.145 111.128 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17313.300S Tue Aug 1 19:33:23 2023 -24.53201 -24.53162 -24.52851 -19.02765 -19.02219 -19.01632 -19.01353 -19.01074 -19.00868 -19.00413 -19.00317 -18.99870 -6.74262 -1.08388 -1.04305 -1.03861 -0.91967 -0.91837 -0.90952 -0.90748 -0.90059 -0.89584 -0.89326 -0.88208 -0.87983 -0.46240 -0.43552 -0.43230 -0.42801 -0.42380 -0.41823 -0.41684 -0.41287 -0.40888 -0.40377 -0.38555 -0.38183 -0.33254 -0.32240 -0.31765 -0.30648 -0.30290 -0.29756 -0.29237 -0.28997 -0.28799 -0.28259 -0.27500 -0.26646 -0.26379 -0.25810 -0.24621 -0.22280 -0.22022 -0.21456 -0.21285 -0.20987 -0.20511 -0.20259 -0.19945 -0.19250 0.09354 0.10897 0.12106 0.13309 0.14871 0.17389 0.18292 0.19301 0.19511 0.20537 0.20841 0.22563 0.22985 0.23120 0.23960 0.24729 0.25152 0.25723 0.25776 0.26572 0.26905 0.27300 0.27981 0.28420 0.29154 0.29702 0.30223 0.30669 0.31151 0.31327 0.32084 0.32490 0.33013 0.33689 0.34048 0.34613 0.34809 0.35134 0.35515 0.36365 0.36646 0.37184 0.37295 0.37749 0.37982 0.38390 0.38867 0.39612 0.40337 0.40789 0.42104 0.42621 0.42830 0.43430 0.44139 0.44994 0.46287 0.47521 0.48281 0.50066 0.50873 0.51677 0.53114 0.54390 0.55279 0.56952 0.58607 0.59228 0.59766 0.60735 0.61521 0.62575 0.63237 0.63929 0.65038 0.65355 0.66161 0.66370 0.67308 0.68108 0.68861 0.70099 0.70606 0.71070 0.72547 0.73431 0.73787 0.74558 0.75870 0.76364 0.78083 0.79928 0.82879 0.88830 1.03899 1.06268 1.06720 1.07694 1.07875 1.08813 1.09003 1.09375 1.10971 1.11857 1.12325 1.12501 1.12941 1.14019 1.14873 1.15680 1.16070 1.16669 1.17341 1.18152 1.19260 1.19784 1.21141 1.22329 1.22855 1.25136 1.29092 1.31215 1.33360 1.35132 1.36167 1.36375 1.37377 1.38430 1.38858 1.40033 1.40858 1.43067 1.43349 1.44168 1.45053 1.46219 1.46916 1.48338 1.48735 1.49541 1.51650 1.51834 1.52746 1.53372 1.54016 1.54261 1.55348 1.56310 1.56858 1.57968 1.58272 1.59407 1.59610 1.61884 1.62610 1.63934 1.64878 1.66135 1.66239 1.70004 1.70869 1.72932 1.73334 1.74566 1.76903 1.77446 1.79138 1.81392 1.82314 1.83785 1.85292 1.87333 1.88354 1.90035 1.92600 1.93051 1.95927 1.99695 2.08413 2.12503 2.13724 2.15839 2.21227 2.23151 2.27477 2.28626 2.30289 2.31759 2.33919 2.35126 2.35952 2.38949 2.39753 2.42495 2.44991 2.45934 2.49235 2.49781 2.50747 2.55689 2.59876 2.64232 2.66472 2.69491 2.72836 2.75454 2.78068 2.79890 2.81048 2.82418 2.83668 2.84607 2.85117 2.87035 2.89389 2.90368 2.95269 2.98040 3.18187 3.19559 3.20908 3.21308 3.21852 3.22550 3.23325 3.23925 3.24212 3.24502 3.25521 3.26410 3.26817 3.28205 3.28975 3.30315 3.31906 3.32609 3.37656 3.41668 3.44092 3.45186 3.45306 3.45585 3.47056 3.47505 3.49009 3.64768 3.78815 3.79744 3.80325 3.81478 3.82922 3.86018 3.87274 3.87823 3.89838 3.92203 3.93010 3.95232 3.96281 3.96993 3.99682 3.99739 4.01179 4.01672 4.02352 4.02941 4.03696 4.04243 4.05308 4.06842 4.08293 4.11420 4.21171 4.32681 4.35147 4.47658 4.75842 4.78053 5.11558 5.12826 5.13455 5.14831 5.15921 5.18143 5.19284 5.29881 5.30352 5.44818 5.46988 5.48351 5.50680 5.51984 5.52732 5.55725 5.58185 5.58421 5.69615 5.74041 5.74209 5.75944 5.78135 5.79135 5.79765 5.82236 5.85028 6.44730 6.48111 6.51941 6.54677 6.56229 6.58350 6.61378 6.73307 6.78387 14.67293 49.98028 49.99623 50.01062 50.01545 50.02161 50.03480 50.04788 50.07037 50.11462 66.94922 66.97084 66.97606 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 B F F F O 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 0.938415 -0.427152 -0.479692 -0.420889 -0.965358 0.457970 0.281869 0.413121 0.366625 -0.596217 0.327806 -0.672487 0.245520 0.270739 0.393334 -0.824824 0.382371 -0.547789 0.250631 -0.716723 0.368321 -0.590422 0.328198 0.243611 -0.659464 0.373658 0.273008 -0.745255 0.369030 0.362045 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 0.938415 -0.427152 -0.479692 -0.420889 -0.507389 0.002328 -0.033633 -0.029332 -0.015288 0.018222 -0.018614 -0.012797 -0.014180 -1.00000 4.89779716e-01 -1.32167995e-01 -2.93162476e-01 1.05038094e+02 1.08555803e+00 9.50194598e+01 6.10694145e-02 -7.92035961e-01 8.84677908e+01 -4.0575 -3.8790 -0.0003 0.0005 0.0008 2.8281 29.6490 43.9418 46.8680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6466 43.9413 46.8617 56.1936 63.3570 66.1800 67.6859 87.7818 91.0725 100.6980 124.2160 137.6844 163.1113 164.0190 181.8115 186.8182 187.7148 194.5394 207.2094 209.0837 228.3842 230.7523 235.8544 260.7446 266.8048 279.6399 319.2423 355.8137 384.6616 387.0388 429.1078 446.5771 449.9877 497.6500 509.2615 514.9827 526.1767 540.1804 575.1151 602.8927 610.4902 622.4608 644.0068 679.8080 723.3509 734.6170 741.0273 766.4899 790.1254 811.1907 837.6176 858.3041 916.6942 943.6977 997.4629 1011.4757 1066.3772 1075.4997 1319.3868 1679.9455 1683.5763 1702.3928 1706.9893 1709.4484 1718.4897 1726.6372 1751.2525 3351.9079 3405.0850 3437.6234 3467.9395 3490.5249 3534.9225 3570.9530 3576.5421 3636.2563 3645.7142 3653.6473 3704.1688 3740.4383 3758.7310 3838.4265 3847.9002 3881.1720 7.0341 6.1294 6.6100 5.5351 5.6729 5.2146 6.8132 7.3334 8.8487 7.2621 5.9175 7.4749 6.4206 6.2703 7.4399 6.8037 7.1212 6.2265 6.8188 5.9922 5.9776 1.4203 4.3893 2.0887 2.4157 4.0638 1.1815 5.9991 2.5960 1.5066 1.0962 1.1055 1.1011 4.5708 5.6574 2.2707 1.4818 1.0625 1.1616 1.1084 1.0569 1.0719 1.0485 1.0678 1.0966 1.0751 6.8963 1.0784 1.0588 1.0703 1.0482 1.0923 1.0413 3.9072 4.1863 1.2657 1.1155 8.2614 1.2165 1.0826 1.0708 1.0755 1.0745 1.0728 1.0686 1.0712 1.0702 1.0605 1.0786 1.0632 1.0568 1.0662 1.0617 1.0576 1.0571 1.0569 1.0734 1.0723 1.0590 1.0691 1.0678 1.0685 1.0654 1.0666 0.0036 0.0070 0.0086 0.0103 0.0134 0.0135 0.0184 0.0333 0.0432 0.0434 0.0538 0.0835 0.1006 0.0994 0.1449 0.1399 0.1478 0.1388 0.1725 0.1543 0.1837 0.0446 0.1439 0.0837 0.1013 0.1872 0.0709 0.4475 0.2263 0.1330 0.1189 0.1299 0.1314 0.6669 0.8645 0.3548 0.2417 0.1827 0.2264 0.2374 0.2321 0.2447 0.2562 0.2908 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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 acidity/ CONF40 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0398,-1.0473,.2604;.0639,-1.8474,.905;1.7416,-.2829,1.2602;2.0048,-1.8955,-.3596;.3788,-.1941,-.6997;1.0187,.3814,-1.1731;3.6176,-.9287,-.5865;-.6988,1.0168,.0344;-3.9092,.1324,-.5511;1.4239,2.5438,1.0541;.4512,2.5374,.9846;-3.4712,1.9523,-1.0103;-3.1658,2.0845,-1.9122;1.6085,1.6396,1.3534;-2.6537,1.9713,-.4578;-1.2353,1.6642,.5476;-1.6156,1.0916,1.253;4.2005,-.1713,-.4083;3.9561,.0439,.5001;-3.8598,-.789,-.2378;-3.1765,-1.1996,-.8046;-1.6342,-1.8878,-1.5964;-.9395,-1.2086,-1.4637;-1.3409,-2.587,-1.001;-2.2407,-.436,2.0233;-2.9011,-.6475,1.3276;-1.4912,-1.021,1.8362;2.2654,1.6684,-1.5306;3.0762,1.1791,-1.3034;2.0534,2.1779,-.7237; 0.6537446 0.3383471 0.2908809 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= 388 RedAO= T EigKep= 1.37D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49812687819 -1012.49812688 1 1.009391887329e+03 -4.553411060491e+03 1.463342925532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT150.100S Tue Aug 1 19:33:42 2023 -24.53201 -24.53162 -24.52851 -19.02765 -19.02219 -19.01632 -19.01353 -19.01074 -19.00868 -19.00413 -19.00317 -18.99870 -6.74262 -1.08388 -1.04305 -1.03861 -0.91967 -0.91837 -0.90952 -0.90748 -0.90059 -0.89584 -0.89326 -0.88208 -0.87983 -0.46240 -0.43552 -0.43230 -0.42801 -0.42380 -0.41823 -0.41684 -0.41287 -0.40888 -0.40377 -0.38555 -0.38183 -0.33254 -0.32240 -0.31765 -0.30648 -0.30290 -0.29756 -0.29237 -0.28997 -0.28799 -0.28259 -0.27500 -0.26646 -0.26379 -0.25810 -0.24621 -0.22280 -0.22022 -0.21456 -0.21285 -0.20987 -0.20511 -0.20259 -0.19945 -0.19250 0.09354 0.10897 0.12106 0.13309 0.14871 0.17389 0.18292 0.19301 0.19511 0.20537 0.20841 0.22563 0.22985 0.23120 0.23960 0.24729 0.25152 0.25723 0.25776 0.26572 0.26905 0.27300 0.27981 0.28420 0.29154 0.29702 0.30223 0.30669 0.31151 0.31327 0.32084 0.32490 0.33013 0.33689 0.34048 0.34613 0.34809 0.35134 0.35515 0.36365 0.36646 0.37184 0.37295 0.37749 0.37982 0.38390 0.38867 0.39612 0.40337 0.40789 0.42104 0.42621 0.42830 0.43430 0.44139 0.44994 0.46287 0.47521 0.48281 0.50066 0.50873 0.51677 0.53114 0.54390 0.55279 0.56952 0.58607 0.59228 0.59766 0.60735 0.61521 0.62575 0.63237 0.63929 0.65038 0.65355 0.66161 0.66370 0.67308 0.68108 0.68861 0.70099 0.70606 0.71070 0.72547 0.73431 0.73787 0.74558 0.75870 0.76364 0.78083 0.79928 0.82879 0.88830 1.03899 1.06268 1.06720 1.07694 1.07875 1.08813 1.09003 1.09375 1.10971 1.11857 1.12325 1.12501 1.12941 1.14019 1.14873 1.15680 1.16070 1.16669 1.17341 1.18152 1.19260 1.19784 1.21141 1.22329 1.22855 1.25136 1.29092 1.31214 1.33360 1.35132 1.36167 1.36375 1.37377 1.38430 1.38858 1.40033 1.40858 1.43067 1.43349 1.44168 1.45053 1.46219 1.46916 1.48338 1.48735 1.49541 1.51650 1.51834 1.52746 1.53372 1.54016 1.54261 1.55348 1.56310 1.56858 1.57968 1.58272 1.59407 1.59610 1.61884 1.62610 1.63934 1.64878 1.66135 1.66239 1.70004 1.70869 1.72932 1.73334 1.74566 1.76903 1.77446 1.79138 1.81392 1.82314 1.83785 1.85292 1.87333 1.88354 1.90035 1.92600 1.93051 1.95927 1.99695 2.08413 2.12503 2.13724 2.15839 2.21227 2.23151 2.27477 2.28626 2.30289 2.31759 2.33919 2.35126 2.35952 2.38949 2.39753 2.42495 2.44991 2.45934 2.49235 2.49781 2.50747 2.55689 2.59876 2.64232 2.66472 2.69491 2.72836 2.75454 2.78068 2.79890 2.81048 2.82418 2.83668 2.84607 2.85117 2.87035 2.89389 2.90368 2.95269 2.98040 3.18187 3.19559 3.20908 3.21308 3.21852 3.22550 3.23325 3.23925 3.24212 3.24502 3.25521 3.26410 3.26817 3.28205 3.28975 3.30315 3.31906 3.32609 3.37656 3.41668 3.44092 3.45186 3.45306 3.45585 3.47056 3.47505 3.49009 3.64768 3.78815 3.79744 3.80325 3.81478 3.82922 3.86018 3.87274 3.87823 3.89838 3.92203 3.93010 3.95232 3.96281 3.96993 3.99682 3.99739 4.01179 4.01672 4.02352 4.02941 4.03696 4.04243 4.05308 4.06842 4.08293 4.11420 4.21171 4.32681 4.35147 4.47658 4.75842 4.78053 5.11558 5.12826 5.13455 5.14831 5.15921 5.18143 5.19284 5.29881 5.30352 5.44818 5.46988 5.48351 5.50680 5.51984 5.52732 5.55725 5.58185 5.58421 5.69615 5.74041 5.74209 5.75944 5.78135 5.79135 5.79765 5.82236 5.85028 6.44729 6.48111 6.51941 6.54677 6.56229 6.58350 6.61378 6.73307 6.78387 14.67293 49.98028 49.99623 50.01062 50.01545 50.02161 50.03480 50.04788 50.07037 50.11462 66.94922 66.97084 66.97606 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 B F F F O 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 0.938415 -0.427152 -0.479692 -0.420889 -0.965359 0.457970 0.281869 0.413121 0.366625 -0.596217 0.327806 -0.672487 0.245520 0.270739 0.393334 -0.824823 0.382371 -0.547789 0.250631 -0.716723 0.368321 -0.590423 0.328198 0.243611 -0.659464 0.373658 0.273008 -0.745255 0.369030 0.362045 -1.00000 1.2449 -0.3359 -0.7451 1.4892 -135.7232 -103.9231 -97.6604 -3.5909 8.2571 -2.7282 -23.2876 8.5125 14.7752 -3.5909 8.2571 -2.7282 60.1237 -44.5032 -7.4249 -7.1793 -4.7570 17.7735 4.2584 5.0078 -1.7027 11.7914 -3888.3960 -1296.3010 -743.5599 -6.7936 100.3344 -9.7836 -38.0075 77.9029 -25.7038 -821.1450 -633.9908 -353.2105 6.0573 -10.4246 -80.6728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF40 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4981269 RMSD=2.629e-09 Dipole=0.1816247,-0.4196963,0.3662852 Quadrupole=7.7761728,3.6438976,-11.4200704,0.8692395,-10.460539,8.1799829 PG=C01 [X(B1F3H17O9)] 0 -0.7419348111 -0.7905115847 0.9736221558 0 -1.9129674861 -0.6447702729 0.1891615282 0 -0.7456304465 0.2224196803 1.9985547539 0 -0.7804171425 -2.0502208822 1.6419214062 0 0.4109555458 -0.6751209553 0.1109618271 0 1.2496381089 -0.7698606222 0.6133695675 0 0.3350552345 -1.9696863136 3.1704713242 0 0.6165503244 0.9411989008 -0.6043351655 0 -0.1559732342 0.7959192329 -3.8927833518 0 1.3834570637 2.1121807793 1.8282607831 0 1.2660884106 2.3209130575 0.8829733263 0 1.5394609774 1.6205533835 -3.4921973211 0 2.2906051731 1.0210611542 -3.4690699109 0 0.5593443576 1.6430239558 2.0329127404 0 1.3162300197 1.7879379002 -2.5455373408 0 0.6518929728 1.8762493129 -0.9122468166 0 -0.2979486765 2.060284707 -1.0969697644 0 0.8584035981 -1.4843165567 3.8306473595 0 0.3639712024 -0.6578094943 3.8913075458 0 -1.0241504402 0.360580272 -3.8134409436 0 -0.8282370344 -0.4870004151 -3.3663012881 0 -0.5411130734 -1.9069916524 -2.1913202455 0 -0.0254643402 -1.5361189848 -1.4443922762 0 -1.3981620578 -2.0644089422 -1.778847488 0 -2.0216644827 1.6967157277 -1.5598946624 0 -1.8156859864 1.258267938 -2.4144509049 0 -2.1959452371 0.9677759677 -0.9457608384 0 2.6242320134 -0.45944718 1.7763243181 0 2.250975486 -0.85925282 2.5820490152 0 2.4158815417 0.4923328366 1.8569490864 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7419,-.7905,.9736;-1.913,-.6448,.1892;-.7456,.2224,1.9986;-.7804,-2.0502,1.6419;.411,-.6751,.111;1.2496,-.7699,.6134;.3351,-1.9697,3.1705;.6166,.9412,-.6043;-.156,.7959,-3.8928;1.3835,2.1122,1.8283;1.2661,2.3209,.883;1.5395,1.6206,-3.4922;2.2906,1.0211,-3.4691;.5593,1.643,2.0329;1.3162,1.7879,-2.5455;.6519,1.8762,-.9122;-.2979,2.0603,-1.097;.8584,-1.4843,3.8306;.364,-.6578,3.8913;-1.0241,.3606,-3.8134;-.8282,-.487,-3.3663;-.5411,-1.907,-2.1913;-.0255,-1.5361,-1.4444;-1.3982,-2.0644,-1.7788;-2.0217,1.6967,-1.5599;-1.8157,1.2583,-2.4145;-2.1959,.9678,-.9458;2.6242,-.4594,1.7763;2.251,-.8593,2.582;2.4159,.4923,1.8569; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF40 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1068.2123364636 30 30 30 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) -0.0342157117 0.000000 1.417017 0.000000 1.441017 2.321335 0.000000 1.426525 2.316997 2.300716 0.000000 1.444526 2.325436 2.388782 2.377836 0.000000 2.023999 3.193380 2.623824 2.611200 0.982231 0.000000 2.715973 3.961971 2.710461 1.893998 3.322989 2.968975 0.000000 2.708182 3.089239 3.024436 3.993217 1.779441 2.193474 4.775108 0.000000 5.151894 4.671712 5.948484 6.254870 4.302946 4.973211 7.601266 3.381093 0.000000 3.697745 4.599330 2.851878 4.694961 3.415249 3.130500 4.422931 2.806576 6.068998 0.000000 3.704232 4.402618 3.113713 4.885796 3.209902 3.102554 4.950628 2.130164 5.211115 0.975148 0.000000 5.564310 5.532030 6.109401 6.724254 4.418869 4.759596 7.663652 3.106933 1.927430 5.345401 4.439297 0.000000 5.675879 5.816156 6.304877 6.707174 4.384831 4.577917 7.540043 3.318967 2.493184 5.484084 4.656128 0.961324 0.000000 2.955930 3.840019 1.929315 3.948151 3.014915 2.883335 3.794209 2.729635 6.028527 0.970130 1.510424 5.611415 5.801372 0.000000 4.823788 4.881021 5.229808 6.054932 3.734055 4.065152 6.910514 2.230422 2.228577 4.386315 3.470052 0.986922 1.546098 4.642853 0.000000 3.551179 3.761270 3.627808 4.898209 2.759438 3.112347 5.617846 0.985078 3.271599 2.846266 1.948789 2.740311 3.155007 2.955829 1.765441 0.000000 3.551269 3.402902 3.627732 4.962918 3.073124 3.651028 5.903593 1.526876 3.071702 3.374432 2.536595 3.050664 3.661619 3.271884 2.185885 0.984983 0.000000 3.347393 4.652500 2.973624 2.792222 3.832893 3.318793 0.972270 5.060700 8.116638 4.149702 4.830607 7.982989 7.849458 3.619606 7.181433 5.816450 6.179220 0.000000 3.123064 4.346321 2.364008 2.882390 3.780677 3.397328 1.497151 4.778224 7.935726 3.601161 4.328588 7.815936 7.791385 2.964057 6.951363 5.438611 5.719186 0.965017 0.000000 4.931595 4.221558 5.820305 5.969284 4.305014 5.103397 7.486829 3.650668 0.974447 6.379144 5.580717 2.874514 3.397415 6.191282 3.020316 3.677404 3.285663 8.085774 7.894755 0.000000 4.351379 3.720598 5.412188 5.246736 3.696261 4.498372 6.803014 3.428647 1.541105 6.215369 5.506988 3.172322 3.465831 5.967738 3.232296 3.714582 3.452497 7.458919 7.356862 0.978115 0.000000 3.362100 3.023554 4.704389 3.843374 2.779288 3.516553 5.433269 3.459898 3.216992 6.001229 5.531043 4.297051 4.269047 5.626523 4.150626 4.167998 4.122622 6.196886 6.275189 2.829573 1.865314 0.000000 2.629839 2.650598 3.932554 3.218631 1.830548 2.539177 4.649185 2.693508 3.383793 5.099550 4.686303 4.075178 4.000333 4.747694 3.749936 3.519410 3.623406 5.348827 5.421511 3.194876 2.332130 0.980480 0.000000 3.103150 2.480616 4.463648 3.476129 2.962163 3.795972 5.244880 3.804238 3.767391 6.180011 5.780534 5.014394 5.097449 5.666252 4.774549 4.525761 4.323023 6.074128 6.101991 3.187480 2.309338 0.964078 1.508393 0.000000 3.773952 2.924649 4.057632 5.082505 3.786160 4.637725 6.432184 2.905869 3.120033 4.821521 4.143253 4.052309 4.764150 4.424111 3.481573 2.756735 1.821449 6.889971 6.399270 2.803349 3.075059 3.946826 3.801233 3.818737 0.000000 4.102375 3.226425 4.657534 5.335919 3.882478 4.762060 6.799760 3.048414 2.270216 5.381848 4.636761 3.542570 4.246188 5.056466 3.179093 2.954228 2.163912 7.326239 6.941531 1.841072 2.219693 3.419531 3.457529 3.408592 0.982308 0.000000 2.981569 1.992092 3.365704 4.219967 3.257561 4.162008 5.654911 2.833268 3.588309 4.670865 4.142575 4.567682 5.147724 4.113402 3.945545 2.989420 2.195183 6.177045 5.709022 3.156799 3.137836 3.543187 3.350987 3.244170 0.968962 1.544679 0.000000 3.476351 4.810365 3.445330 3.760354 2.778226 1.827109 3.076491 3.414694 6.437722 2.855782 3.220719 5.767187 5.460529 2.958037 5.043818 4.071120 4.810822 2.896334 3.101819 6.725222 6.194102 5.277973 4.307334 5.603107 6.112589 6.342398 5.716714 0.000000 3.398422 4.807321 3.238847 3.389924 3.086398 2.210513 2.291300 4.008244 7.103270 3.185938 3.737689 6.599406 6.336655 3.069944 5.845811 4.717005 5.343771 1.972044 2.305542 7.288123 6.708427 5.628372 4.674672 5.812575 6.476428 6.781345 5.963102 0.973836 0.000000 3.521045 4.776343 3.176171 4.089883 2.903644 2.121260 3.480908 3.081719 6.306031 1.921101 2.369464 5.536638 5.353665 2.191297 4.719080 3.563050 4.306853 3.198182 3.109948 6.633589 6.226214 5.557793 4.579699 5.856866 5.728628 6.061161 5.417580 0.977648 1.542643 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0398,-1.0473,.2604;.0639,-1.8474,.905;1.7416,-.2829,1.2602;2.0048,-1.8955,-.3596;.3788,-.1941,-.6997;1.0187,.3814,-1.1731;3.6176,-.9287,-.5865;-.6988,1.0168,.0344;-3.9092,.1324,-.5511;1.4239,2.5438,1.0541;.4512,2.5374,.9846;-3.4712,1.9523,-1.0103;-3.1658,2.0845,-1.9122;1.6085,1.6396,1.3534;-2.6537,1.9713,-.4578;-1.2353,1.6642,.5476;-1.6156,1.0916,1.253;4.2005,-.1713,-.4083;3.9561,.0439,.5001;-3.8598,-.789,-.2378;-3.1765,-1.1996,-.8046;-1.6342,-1.8878,-1.5964;-.9395,-1.2086,-1.4637;-1.3409,-2.587,-1.001;-2.2407,-.436,2.0233;-2.9011,-.6475,1.3276;-1.4912,-1.021,1.8362;2.2654,1.6684,-1.5306;3.0762,1.1791,-1.3034;2.0534,2.1779,-.7237; 0.6537446 0.3383471 0.2908809 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= 388 RedAO= T EigKep= 1.37D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 396 396 396 396 396 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49812687819 -1012.49812688 1 1.009391887329e+03 -4.553411060491e+03 1.463342925532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT5375.200S Tue Aug 1 19:46:28 2023 -24.53201 -24.53162 -24.52851 -19.02765 -19.02219 -19.01632 -19.01353 -19.01074 -19.00868 -19.00413 -19.00317 -18.99870 -6.74262 -1.08388 -1.04305 -1.03861 -0.91967 -0.91837 -0.90952 -0.90748 -0.90059 -0.89584 -0.89326 -0.88208 -0.87983 -0.46240 -0.43552 -0.43230 -0.42801 -0.42380 -0.41823 -0.41684 -0.41287 -0.40888 -0.40377 -0.38555 -0.38183 -0.33254 -0.32240 -0.31765 -0.30648 -0.30290 -0.29756 -0.29237 -0.28997 -0.28799 -0.28259 -0.27500 -0.26646 -0.26379 -0.25810 -0.24621 -0.22280 -0.22022 -0.21456 -0.21285 -0.20987 -0.20511 -0.20259 -0.19945 -0.19250 0.09354 0.10897 0.12106 0.13309 0.14871 0.17389 0.18292 0.19301 0.19511 0.20537 0.20841 0.22563 0.22985 0.23120 0.23960 0.24729 0.25152 0.25723 0.25776 0.26572 0.26905 0.27300 0.27981 0.28420 0.29154 0.29702 0.30223 0.30669 0.31151 0.31327 0.32084 0.32490 0.33013 0.33689 0.34048 0.34613 0.34809 0.35134 0.35515 0.36365 0.36646 0.37184 0.37295 0.37749 0.37982 0.38390 0.38867 0.39612 0.40337 0.40789 0.42104 0.42621 0.42830 0.43430 0.44139 0.44994 0.46287 0.47521 0.48281 0.50066 0.50873 0.51677 0.53114 0.54390 0.55279 0.56952 0.58607 0.59228 0.59766 0.60735 0.61521 0.62575 0.63237 0.63929 0.65038 0.65355 0.66161 0.66370 0.67308 0.68108 0.68861 0.70099 0.70606 0.71070 0.72547 0.73431 0.73787 0.74558 0.75870 0.76364 0.78083 0.79928 0.82879 0.88830 1.03899 1.06268 1.06720 1.07694 1.07875 1.08813 1.09003 1.09375 1.10971 1.11857 1.12325 1.12501 1.12941 1.14019 1.14873 1.15680 1.16070 1.16669 1.17341 1.18152 1.19260 1.19784 1.21141 1.22329 1.22855 1.25136 1.29092 1.31214 1.33360 1.35132 1.36167 1.36375 1.37377 1.38430 1.38858 1.40033 1.40858 1.43067 1.43349 1.44168 1.45053 1.46219 1.46916 1.48338 1.48735 1.49541 1.51650 1.51834 1.52746 1.53372 1.54016 1.54261 1.55348 1.56310 1.56858 1.57968 1.58272 1.59407 1.59610 1.61884 1.62610 1.63934 1.64878 1.66135 1.66239 1.70004 1.70869 1.72932 1.73334 1.74566 1.76903 1.77446 1.79138 1.81392 1.82314 1.83785 1.85292 1.87333 1.88354 1.90035 1.92600 1.93051 1.95927 1.99695 2.08413 2.12503 2.13724 2.15839 2.21227 2.23151 2.27477 2.28626 2.30289 2.31759 2.33919 2.35126 2.35952 2.38949 2.39753 2.42495 2.44991 2.45934 2.49235 2.49781 2.50747 2.55689 2.59876 2.64232 2.66472 2.69491 2.72836 2.75454 2.78068 2.79890 2.81048 2.82418 2.83668 2.84607 2.85117 2.87035 2.89389 2.90368 2.95269 2.98040 3.18187 3.19559 3.20908 3.21308 3.21852 3.22550 3.23325 3.23925 3.24212 3.24502 3.25521 3.26410 3.26817 3.28205 3.28975 3.30315 3.31906 3.32609 3.37656 3.41668 3.44092 3.45186 3.45306 3.45585 3.47056 3.47505 3.49009 3.64768 3.78815 3.79744 3.80325 3.81478 3.82922 3.86018 3.87274 3.87823 3.89838 3.92203 3.93010 3.95232 3.96281 3.96993 3.99682 3.99739 4.01179 4.01672 4.02352 4.02941 4.03696 4.04243 4.05308 4.06842 4.08293 4.11420 4.21171 4.32681 4.35147 4.47658 4.75842 4.78053 5.11558 5.12826 5.13455 5.14831 5.15921 5.18143 5.19284 5.29881 5.30352 5.44818 5.46988 5.48351 5.50680 5.51984 5.52732 5.55725 5.58185 5.58421 5.69615 5.74041 5.74209 5.75944 5.78135 5.79135 5.79765 5.82236 5.85028 6.44729 6.48111 6.51941 6.54677 6.56229 6.58350 6.61378 6.73307 6.78387 14.67293 49.98028 49.99623 50.01062 50.01545 50.02161 50.03480 50.04788 50.07037 50.11462 66.94922 66.97084 66.97606 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 B F F F O 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 0.938415 -0.427152 -0.479692 -0.420889 -0.965359 0.457970 0.281869 0.413121 0.366625 -0.596217 0.327806 -0.672487 0.245520 0.270739 0.393334 -0.824823 0.382371 -0.547789 0.250631 -0.716723 0.368321 -0.590423 0.328198 0.243611 -0.659464 0.373658 0.273008 -0.745255 0.369030 0.362045 -1.00000 1.2449 -0.3359 -0.7451 1.4892 -135.7232 -103.9231 -97.6604 -3.5909 8.2571 -2.7282 -23.2876 8.5125 14.7752 -3.5909 8.2571 -2.7282 60.1237 -44.5032 -7.4249 -7.1793 -4.7570 17.7735 4.2584 5.0078 -1.7027 11.7914 -3888.3960 -1296.3010 -743.5599 -6.7936 100.3344 -9.7836 -38.0075 77.9029 -25.7038 -821.1450 -633.9908 -353.2105 6.0573 -10.4246 -80.6728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF40 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4981269 RMSD=2.629e-09 Dipole=0.1816247,-0.4196963,0.3662852 Quadrupole=7.7761728,3.6438976,-11.4200704,0.8692395,-10.460539,8.1799829 PG=C01 [X(B1F3H17O9)] 0 -0.7419348111 -0.7905115847 0.9736221558 0 -1.9129674861 -0.6447702729 0.1891615282 0 -0.7456304465 0.2224196803 1.9985547539 0 -0.7804171425 -2.0502208822 1.6419214062 0 0.4109555458 -0.6751209553 0.1109618271 0 1.2496381089 -0.7698606222 0.6133695675 0 0.3350552345 -1.9696863136 3.1704713242 0 0.6165503244 0.9411989008 -0.6043351655 0 -0.1559732342 0.7959192329 -3.8927833518 0 1.3834570637 2.1121807793 1.8282607831 0 1.2660884106 2.3209130575 0.8829733263 0 1.5394609774 1.6205533835 -3.4921973211 0 2.2906051731 1.0210611542 -3.4690699109 0 0.5593443576 1.6430239558 2.0329127404 0 1.3162300197 1.7879379002 -2.5455373408 0 0.6518929728 1.8762493129 -0.9122468166 0 -0.2979486765 2.060284707 -1.0969697644 0 0.8584035981 -1.4843165567 3.8306473595 0 0.3639712024 -0.6578094943 3.8913075458 0 -1.0241504402 0.360580272 -3.8134409436 0 -0.8282370344 -0.4870004151 -3.3663012881 0 -0.5411130734 -1.9069916524 -2.1913202455 0 -0.0254643402 -1.5361189848 -1.4443922762 0 -1.3981620578 -2.0644089422 -1.778847488 0 -2.0216644827 1.6967157277 -1.5598946624 0 -1.8156859864 1.258267938 -2.4144509049 0 -2.1959452371 0.9677759677 -0.9457608384 0 2.6242320134 -0.45944718 1.7763243181 0 2.250975486 -0.85925282 2.5820490152 0 2.4158815417 0.4923328366 1.8569490864 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7419,-.7905,.9736;-1.913,-.6448,.1892;-.7456,.2224,1.9986;-.7804,-2.0502,1.6419;.411,-.6751,.111;1.2496,-.7699,.6134;.3351,-1.9697,3.1705;.6166,.9412,-.6043;-.156,.7959,-3.8928;1.3835,2.1122,1.8283;1.2661,2.3209,.883;1.5395,1.6206,-3.4922;2.2906,1.0211,-3.4691;.5593,1.643,2.0329;1.3162,1.7879,-2.5455;.6519,1.8762,-.9122;-.2979,2.0603,-1.097;.8584,-1.4843,3.8306;.364,-.6578,3.8913;-1.0241,.3606,-3.8134;-.8282,-.487,-3.3663;-.5411,-1.907,-2.1913;-.0255,-1.5361,-1.4444;-1.3982,-2.0644,-1.7788;-2.0217,1.6967,-1.5599;-1.8157,1.2583,-2.4145;-2.1959,.9678,-.9458;2.6242,-.4594,1.7763;2.251,-.8593,2.582;2.4159,.4923,1.8569; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF40 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 11 19 19 19 16 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 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 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 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 738 A 660 A 660 941 738 61 61 1068.2123364636 30 30 30 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) -0.0342157117 0.000000 1.417017 0.000000 1.441017 2.321335 0.000000 1.426525 2.316997 2.300716 0.000000 1.444526 2.325436 2.388782 2.377836 0.000000 2.023999 3.193380 2.623824 2.611200 0.982231 0.000000 2.715973 3.961971 2.710461 1.893998 3.322989 2.968975 0.000000 2.708182 3.089239 3.024436 3.993217 1.779441 2.193474 4.775108 0.000000 5.151894 4.671712 5.948484 6.254870 4.302946 4.973211 7.601266 3.381093 0.000000 3.697745 4.599330 2.851878 4.694961 3.415249 3.130500 4.422931 2.806576 6.068998 0.000000 3.704232 4.402618 3.113713 4.885796 3.209902 3.102554 4.950628 2.130164 5.211115 0.975148 0.000000 5.564310 5.532030 6.109401 6.724254 4.418869 4.759596 7.663652 3.106933 1.927430 5.345401 4.439297 0.000000 5.675879 5.816156 6.304877 6.707174 4.384831 4.577917 7.540043 3.318967 2.493184 5.484084 4.656128 0.961324 0.000000 2.955930 3.840019 1.929315 3.948151 3.014915 2.883335 3.794209 2.729635 6.028527 0.970130 1.510424 5.611415 5.801372 0.000000 4.823788 4.881021 5.229808 6.054932 3.734055 4.065152 6.910514 2.230422 2.228577 4.386315 3.470052 0.986922 1.546098 4.642853 0.000000 3.551179 3.761270 3.627808 4.898209 2.759438 3.112347 5.617846 0.985078 3.271599 2.846266 1.948789 2.740311 3.155007 2.955829 1.765441 0.000000 3.551269 3.402902 3.627732 4.962918 3.073124 3.651028 5.903593 1.526876 3.071702 3.374432 2.536595 3.050664 3.661619 3.271884 2.185885 0.984983 0.000000 3.347393 4.652500 2.973624 2.792222 3.832893 3.318793 0.972270 5.060700 8.116638 4.149702 4.830607 7.982989 7.849458 3.619606 7.181433 5.816450 6.179220 0.000000 3.123064 4.346321 2.364008 2.882390 3.780677 3.397328 1.497151 4.778224 7.935726 3.601161 4.328588 7.815936 7.791385 2.964057 6.951363 5.438611 5.719186 0.965017 0.000000 4.931595 4.221558 5.820305 5.969284 4.305014 5.103397 7.486829 3.650668 0.974447 6.379144 5.580717 2.874514 3.397415 6.191282 3.020316 3.677404 3.285663 8.085774 7.894755 0.000000 4.351379 3.720598 5.412188 5.246736 3.696261 4.498372 6.803014 3.428647 1.541105 6.215369 5.506988 3.172322 3.465831 5.967738 3.232296 3.714582 3.452497 7.458919 7.356862 0.978115 0.000000 3.362100 3.023554 4.704389 3.843374 2.779288 3.516553 5.433269 3.459898 3.216992 6.001229 5.531043 4.297051 4.269047 5.626523 4.150626 4.167998 4.122622 6.196886 6.275189 2.829573 1.865314 0.000000 2.629839 2.650598 3.932554 3.218631 1.830548 2.539177 4.649185 2.693508 3.383793 5.099550 4.686303 4.075178 4.000333 4.747694 3.749936 3.519410 3.623406 5.348827 5.421511 3.194876 2.332130 0.980480 0.000000 3.103150 2.480616 4.463648 3.476129 2.962163 3.795972 5.244880 3.804238 3.767391 6.180011 5.780534 5.014394 5.097449 5.666252 4.774549 4.525761 4.323023 6.074128 6.101991 3.187480 2.309338 0.964078 1.508393 0.000000 3.773952 2.924649 4.057632 5.082505 3.786160 4.637725 6.432184 2.905869 3.120033 4.821521 4.143253 4.052309 4.764150 4.424111 3.481573 2.756735 1.821449 6.889971 6.399270 2.803349 3.075059 3.946826 3.801233 3.818737 0.000000 4.102375 3.226425 4.657534 5.335919 3.882478 4.762060 6.799760 3.048414 2.270216 5.381848 4.636761 3.542570 4.246188 5.056466 3.179093 2.954228 2.163912 7.326239 6.941531 1.841072 2.219693 3.419531 3.457529 3.408592 0.982308 0.000000 2.981569 1.992092 3.365704 4.219967 3.257561 4.162008 5.654911 2.833268 3.588309 4.670865 4.142575 4.567682 5.147724 4.113402 3.945545 2.989420 2.195183 6.177045 5.709022 3.156799 3.137836 3.543187 3.350987 3.244170 0.968962 1.544679 0.000000 3.476351 4.810365 3.445330 3.760354 2.778226 1.827109 3.076491 3.414694 6.437722 2.855782 3.220719 5.767187 5.460529 2.958037 5.043818 4.071120 4.810822 2.896334 3.101819 6.725222 6.194102 5.277973 4.307334 5.603107 6.112589 6.342398 5.716714 0.000000 3.398422 4.807321 3.238847 3.389924 3.086398 2.210513 2.291300 4.008244 7.103270 3.185938 3.737689 6.599406 6.336655 3.069944 5.845811 4.717005 5.343771 1.972044 2.305542 7.288123 6.708427 5.628372 4.674672 5.812575 6.476428 6.781345 5.963102 0.973836 0.000000 3.521045 4.776343 3.176171 4.089883 2.903644 2.121260 3.480908 3.081719 6.306031 1.921101 2.369464 5.536638 5.353665 2.191297 4.719080 3.563050 4.306853 3.198182 3.109948 6.633589 6.226214 5.557793 4.579699 5.856866 5.728628 6.061161 5.417580 0.977648 1.542643 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0398,-1.0473,.2604;.0639,-1.8474,.905;1.7416,-.2829,1.2602;2.0048,-1.8955,-.3596;.3788,-.1941,-.6997;1.0187,.3814,-1.1731;3.6176,-.9287,-.5865;-.6988,1.0168,.0344;-3.9092,.1324,-.5511;1.4239,2.5438,1.0541;.4512,2.5374,.9846;-3.4712,1.9523,-1.0103;-3.1658,2.0845,-1.9122;1.6085,1.6396,1.3534;-2.6537,1.9713,-.4578;-1.2353,1.6642,.5476;-1.6156,1.0916,1.253;4.2005,-.1713,-.4083;3.9561,.0439,.5001;-3.8598,-.789,-.2378;-3.1765,-1.1996,-.8046;-1.6342,-1.8878,-1.5964;-.9395,-1.2086,-1.4637;-1.3409,-2.587,-1.001;-2.2407,-.436,2.0233;-2.9011,-.6475,1.3276;-1.4912,-1.021,1.8362;2.2654,1.6684,-1.5306;3.0762,1.1791,-1.3034;2.0534,2.1779,-.7237; 0.6537446 0.3383471 0.2908809 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= 660 RedAO= T EigKep= 2.59D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50468084638 -1012.54799808634 -0.043317239963 -1012.54826196640 -0.000263880053 -1012.54868727826 -0.000425311866 -1012.54871746767 -0.000030189406 -1012.54871875104 -0.000001283374 -1012.54871889281 -0.000000141766 -1012.54871891132 -0.000000018508 -1012.54871891160 -0.000000000280 -1012.54871891170 -0.000000000101 -1012.54871891 10 1.009232275760e+03 -4.553811471547e+03 1.463852356123e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O 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 1.200746 -0.449440 -0.460729 -0.514691 -1.039905 0.415235 0.311469 0.456985 0.358097 -0.661391 0.327773 -0.678207 0.214433 0.302889 0.427889 -0.801118 0.338204 -0.599918 0.261724 -0.726369 0.373393 -0.632264 0.382185 0.234145 -0.669812 0.379862 0.283705 -0.735748 0.336709 0.364151 -1.00000 1.0705 -0.2396 -0.7126 1.3081 -133.3299 -102.9508 -96.5114 -3.4323 7.5728 -2.5516 -22.3992 7.9800 14.4193 -3.4323 7.5728 -2.5516 55.4067 -42.7536 -7.2237 -7.3925 -3.5643 17.3736 3.9871 4.9978 -1.4637 11.0361 -3814.7069 -1286.9127 -733.5941 -8.1918 90.2611 -8.7372 -35.1140 72.9248 -25.7961 -811.9402 -627.8606 -350.6998 6.8784 -9.2425 -77.4179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF40 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5487189 RMSD=4.049e-09 Dipole=0.1891534,-0.3666365,0.3076627 Quadrupole=7.4803638,3.6454487,-11.1258125,0.6097753,-9.9190456,7.7630578 PG=C01 [X(B1F3H17O9)] 0 -0.7419348111 -0.7905115847 0.9736221558 0 -1.9129674861 -0.6447702729 0.1891615282 0 -0.7456304465 0.2224196803 1.9985547539 0 -0.7804171425 -2.0502208822 1.6419214062 0 0.4109555458 -0.6751209553 0.1109618271 0 1.2496381089 -0.7698606222 0.6133695675 0 0.3350552345 -1.9696863136 3.1704713242 0 0.6165503244 0.9411989008 -0.6043351655 0 -0.1559732342 0.7959192329 -3.8927833518 0 1.3834570637 2.1121807793 1.8282607831 0 1.2660884106 2.3209130575 0.8829733263 0 1.5394609774 1.6205533835 -3.4921973211 0 2.2906051731 1.0210611542 -3.4690699109 0 0.5593443576 1.6430239558 2.0329127404 0 1.3162300197 1.7879379002 -2.5455373408 0 0.6518929728 1.8762493129 -0.9122468166 0 -0.2979486765 2.060284707 -1.0969697644 0 0.8584035981 -1.4843165567 3.8306473595 0 0.3639712024 -0.6578094943 3.8913075458 0 -1.0241504402 0.360580272 -3.8134409436 0 -0.8282370344 -0.4870004151 -3.3663012881 0 -0.5411130734 -1.9069916524 -2.1913202455 0 -0.0254643402 -1.5361189848 -1.4443922762 0 -1.3981620578 -2.0644089422 -1.778847488 0 -2.0216644827 1.6967157277 -1.5598946624 0 -1.8156859864 1.258267938 -2.4144509049 0 -2.1959452371 0.9677759677 -0.9457608384 0 2.6242320134 -0.45944718 1.7763243181 0 2.250975486 -0.85925282 2.5820490152 0 2.4158815417 0.4923328366 1.8569490864