Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization 9-agua-BF3/ CONF78 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9501,-.8901,1.4277;.6203,-.8344,.0403;-.1095,-1.6001,2.0746;2.1568,-1.5376,1.6399;1.204,.5988,2.7866;-.4326,1.5089,1.354;-.5521,-1.1888,-2.313;-.952,1.833,-.5313;-1.5108,-1.7969,1.104;-1.9982,1.5375,1.119;-2.6701,-2.699,.599;-1.6733,-1.2822,-1.2355;3.6139,1.0324,.2614;2.1966,1.3533,.776;-3.2018,-.3084,.9693;-4.128,.8765,.5819;1.6557,.549,-2.4898;2.1612,1.5908,-1.4397;.1675,1.6865,-1.8299;-1.1431,.7004,-1.7592;1.1871,-1.4904,-3.1277;.9254,-.9988,-1.6725;.9815,.5095,1.8546;-1.1482,1.9688,.8648;-2.2712,-1.8304,.4859;-1.419,-.8287,-2.0599;2.8724,1.6303,.1237;-3.4641,.5988,1.2208;1.5816,1.4834,-2.2336;-.8392,1.6495,-1.5745;.7492,-.8074,-2.6112; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124595/Gau-28370.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124595/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF78 #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 9-agua-BF3/ CONF78 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 22 9 23 23 24 26 31 24 30 25 24 28 25 25 26 27 23 27 25 28 28 29 31 27 29 29 30 26 30 31 31 1.4272 1.4301 1.3857 1.4637 1.7475 1.7159 0.9624 1.8024 0.9813 0.9722 1.3885 1.4163 1.0652 0.9805 0.9864 1.7437 0.9625 1.903 0.9747 0.9624 1.8308 0.9792 1.8482 0.9773 0.9624 0.9717 1.6359 1.718 0.9888 1.4846 1.0393 1.5826 1.0136 0.9618 0.974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 29 2 1 1 1 5 5 6 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 7 7 7 17 17 21 1 1 1 1 1 1 2 3 7 17 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 22 9 31 31 31 5 6 14 6 14 14 8 10 10 11 12 15 12 15 15 12 20 20 14 18 18 15 16 16 18 19 19 19 20 20 17 21 22 21 22 22 106.7333 111.6108 104.5454 110.1192 111.0199 112.5488 155.3446 113.9634 142.175 140.7746 153.4456 112.0911 115.62 106.4461 113.5123 111.9831 95.8314 110.2074 107.1512 109.3548 106.1507 108.4682 101.393 119.7651 120.2463 99.0649 106.2967 104.5896 109.5344 105.1094 115.7782 108.2987 105.019 112.6961 106.389 105.75 106.0077 108.9724 109.7027 107.9399 106.1985 136.9801 110.3079 84.7553 112.1058 89.4958 107.2032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 23 24 3 24 25 23 25 27 29 26 23 24 3 24 25 23 25 27 29 26 6 8 9 10 12 14 15 18 19 20 6 8 9 10 12 14 15 18 19 20 24 30 25 28 26 27 28 29 30 30 24 30 25 28 26 27 28 29 30 30 7 1 8 1 2 7 5 2 1 1 7 1 8 1 2 7 5 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.9499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4969 173.9803 176.1062 179.2979 172.5852 166.6406 168.725 175.3055 176.0202 185.0082 175.672 177.8892 193.0324 191.1853 188.5796 173.5924 174.2526 188.8813 173.716 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 D72 D73 D74 D75 D76 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 14 14 31 31 26 26 26 1 1 5 5 6 6 6 6 8 8 6 6 10 10 9 9 11 11 15 15 9 9 11 11 12 12 31 31 29 29 29 7 7 12 12 13 13 14 14 17 17 18 18 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 23 23 23 23 23 23 7 7 7 7 7 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 17 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 22 22 22 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 22 25 25 25 24 24 24 24 24 24 26 26 31 31 31 27 27 27 27 27 27 28 28 28 28 30 30 30 30 26 26 26 26 26 26 28 28 28 28 28 28 29 29 31 31 31 30 30 30 30 29 29 29 29 30 30 30 30 31 31 31 22 22 22 9 9 9 5 6 14 5 6 14 5 6 14 31 11 12 15 8 10 8 10 8 10 12 20 17 21 22 13 18 13 18 13 18 15 16 15 16 19 20 19 20 7 20 7 20 7 20 10 16 10 16 10 16 18 19 7 21 22 8 19 8 19 17 19 17 19 8 20 8 20 7 17 21 -131.4305 -11.0698 110.8618 -13.4719 -134.785 99.886 -179.5455 48.2221 -56.7914 65.7236 -66.5088 -171.5222 -58.2319 169.5357 64.5223 -158.3649 141.3507 11.3625 -91.0076 -60.1114 55.4613 166.4207 -78.0066 49.2104 164.7831 -124.3823 -8.5286 11.5856 -158.3832 95.1942 -53.1387 67.7336 68.2103 -170.9174 -171.6779 -50.8056 -52.1878 -165.0583 63.9633 -48.9073 -38.3769 76.074 -154.7632 -40.3122 44.3056 -67.224 -80.1602 168.3103 148.2477 36.7182 49.08 166.1039 165.1068 -77.8693 -60.7195 56.3044 115.7166 0.1009 -4.2069 165.6377 -85.9613 -112.0166 3.8265 0.4263 116.2693 31.6469 141.8991 -83.759 26.4932 113.0303 -1.1427 1.0983 -113.0747 -53.2258 84.0836 -162.8851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1126.5851679107 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.36D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 26 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00102 0.00260 0.00302 0.00402 0.00466 0.00610 0.00827 0.00902 0.01007 0.01116 0.01269 0.01436 0.01732 0.01773 0.01893 0.02059 0.02200 0.02295 0.02783 0.02919 0.03180 0.03320 0.03457 0.03686 0.04023 0.04316 0.04508 0.04646 0.04751 0.04959 0.05046 0.05132 0.05407 0.05865 0.05939 0.06141 0.06232 0.06368 0.06524 0.06671 0.06869 0.07134 0.07167 0.07373 0.07625 0.07828 0.08085 0.08193 0.08524 0.09045 0.09078 0.09411 0.09701 0.10122 0.10324 0.10880 0.11131 0.12006 0.12581 0.13011 0.13944 0.14887 0.16110 0.16562 0.34297 0.34936 0.36797 0.39000 0.39437 0.40726 0.45492 0.47447 0.47997 0.48607 0.49063 0.49659 0.50263 0.50606 0.51127 0.51196 0.51980 0.54928 0.54939 0.54963 0.54970 0.55288 -1.31439535e-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 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D72 D73 D74 D75 D76 2.70530 2.71042 2.61491 2.76497 3.27298 3.20908 1.81918 3.39290 1.85434 1.83880 3.68938 2.73759 1.98652 1.85738 1.85467 3.35299 1.81907 3.51406 1.84609 1.81644 3.40642 1.85306 3.50017 1.84441 1.81665 1.83787 3.68721 3.28758 1.86270 2.84499 1.95621 2.98568 1.92025 1.81793 1.84458 1.85743 1.93396 1.85150 1.91832 1.93100 1.96758 2.65909 2.04178 2.71945 2.70855 2.62293 1.93518 1.96753 1.90760 1.99254 1.99304 1.65156 1.94789 1.87164 1.90146 1.85353 1.90850 1.74355 2.10097 2.09878 1.72370 1.85208 1.82460 1.92904 1.85650 2.15899 1.95544 1.88166 2.14425 1.86889 1.84783 1.84758 1.89276 1.90059 1.87501 1.84814 1.70224 2.23410 1.62083 2.20485 1.66378 1.87388 2.99261 3.11214 3.03325 3.05149 3.10586 3.02273 2.83498 2.99969 3.04809 3.04689 3.21487 3.09236 3.23583 3.36605 3.29532 3.08083 3.03409 3.02038 3.23139 3.05064 -2.13653 -0.05153 2.08950 -0.17159 -2.26675 1.83226 -3.05143 0.97321 -0.83930 1.22419 -1.03436 -2.84687 -0.93184 3.09280 1.28029 -2.93805 2.35264 0.01077 -1.75227 -1.08733 0.95837 2.94357 -1.29391 0.86468 2.91038 -1.54524 0.49457 -0.69626 2.97755 0.97510 -1.31409 1.08700 0.88844 -2.99366 2.96122 -0.92088 -0.99793 -3.11488 1.04782 -1.06913 -0.64641 1.33791 -2.69630 -0.71199 0.81976 -1.12813 -1.36159 2.97371 2.61021 0.66232 0.88257 -3.09745 2.87117 -1.10884 -1.04072 1.26245 1.46754 -0.53976 0.73442 -2.92653 -0.89941 -1.92903 0.06556 0.03267 2.02726 0.98180 2.91169 -1.25735 0.67254 1.92132 -0.05556 -0.03200 -2.00888 -0.65561 1.05208 -2.94935 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 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 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 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0.00006 0.00044 0.00011 0.00048 0.00014 -0.00104 -0.00080 0.00079 0.00084 0.00075 -0.00071 -0.00073 -0.00060 -0.00062 0.00062 0.00042 0.00031 0.00012 0.00040 0.00043 0.00037 0.00041 -0.00068 -0.00050 -0.00087 2.70525 2.71046 2.61496 2.76487 3.27378 3.20882 1.81917 3.39280 1.85435 1.83880 3.68949 2.73750 1.98651 1.85739 1.85465 3.35326 1.81907 3.51387 1.84611 1.81643 3.40663 1.85303 3.50076 1.84437 1.81665 1.83786 3.68694 3.28791 1.86266 2.84468 1.95630 2.98574 1.92023 1.81793 1.84452 1.85744 1.93395 1.85148 1.91829 1.93102 1.96762 2.65835 2.04185 2.71892 2.70868 2.62231 1.93535 1.96758 1.90730 1.99258 1.99299 1.65161 1.94804 1.87159 1.90175 1.85357 1.90842 1.74361 2.10109 2.09872 1.72360 1.85211 1.82468 1.92908 1.85659 2.15908 1.95531 1.88150 2.14402 1.86888 1.84798 1.84732 1.89260 1.90057 1.87492 1.84818 1.70241 2.23428 1.62084 2.20447 1.66390 1.87386 2.99236 3.11201 3.03300 3.05134 3.10638 3.02265 2.83496 3.00017 3.04835 3.04689 3.21481 3.09235 3.23560 3.36595 3.29514 3.08070 3.03431 3.02010 3.23154 3.05085 -2.13543 -0.05047 2.09058 -0.17154 -2.26667 1.83229 -3.05176 0.97263 -0.83980 1.22385 -1.03494 -2.84737 -0.93218 3.09221 1.27978 -2.93833 2.35303 0.01110 -1.75182 -1.08704 0.95899 2.94357 -1.29360 0.86466 2.91068 -1.54495 0.49495 -0.69639 2.97763 0.97511 -1.31456 1.08666 0.88794 -2.99402 2.96076 -0.92121 -0.99850 -3.11514 1.04754 -1.06910 -0.64618 1.33809 -2.69626 -0.71199 0.82020 -1.12802 -1.36129 2.97367 2.61070 0.66248 0.88297 -3.09739 2.87161 -1.10874 -1.04024 1.26259 1.46650 -0.54056 0.73521 -2.92569 -0.89866 -1.92973 0.06484 0.03206 2.02664 0.98242 2.91211 -1.25704 0.67266 1.92171 -0.05513 -0.03163 -2.00847 -0.65629 1.05159 -2.95022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001512 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.263679e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 22 9 23 23 24 26 31 24 30 25 24 28 25 25 26 27 23 27 25 28 28 29 31 27 29 29 30 26 30 31 31 1.4316 1.4343 1.3837 1.4632 1.732 1.6982 0.9627 1.7954 0.9813 0.9731 1.9523 1.4487 1.0512 0.9829 0.9814 1.7743 0.9626 1.8596 0.9769 0.9612 1.8026 0.9806 1.8522 0.976 0.9613 0.9726 1.9512 1.7397 0.9857 1.5055 1.0352 1.58 1.0162 0.962 0.9761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 29 2 1 1 1 5 5 6 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 7 7 7 17 17 21 1 1 1 1 1 1 2 3 7 17 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 22 9 31 31 31 5 6 14 6 14 14 8 10 10 11 12 15 12 15 15 12 20 20 14 18 18 15 16 16 18 19 19 19 20 20 17 21 22 21 22 22 106.4231 110.808 106.0834 109.9115 110.6382 112.7341 152.3544 116.9852 155.8129 155.1886 150.2826 110.8774 112.731 109.2972 114.1642 114.1926 94.6276 111.6058 107.2371 108.9456 106.1992 109.3492 99.8981 120.3767 120.2513 98.761 106.1164 104.5419 110.5256 106.3696 123.7009 112.0387 107.8115 122.8564 107.0794 105.873 105.8587 108.4474 108.896 107.4303 105.8903 97.5311 128.0046 92.8665 126.3287 95.3275 107.3651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 23 24 3 24 25 23 25 27 29 26 23 24 3 24 25 23 25 27 29 6 8 9 10 12 14 15 18 19 20 6 8 9 10 12 14 15 18 19 24 30 25 28 26 27 28 29 30 30 24 30 25 28 26 27 28 29 30 7 1 8 1 2 7 5 2 1 1 7 1 8 1 2 7 5 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3123 173.7924 174.8375 177.9527 173.19 162.4323 171.8695 174.6426 174.5739 184.1985 177.1789 185.3996 192.8603 188.8078 176.5188 173.8403 173.0548 185.145 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 D72 D73 D74 D75 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 14 14 31 31 26 26 26 1 1 5 5 6 6 6 6 8 8 6 6 10 10 9 9 11 11 15 15 9 9 11 11 12 12 31 31 29 29 29 7 7 12 12 13 13 14 14 17 17 18 18 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 23 23 23 23 23 23 7 7 7 7 7 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 17 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 22 22 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 22 25 25 25 24 24 24 24 24 24 26 26 31 31 31 27 27 27 27 27 27 28 28 28 28 30 30 30 30 26 26 26 26 26 26 28 28 28 28 28 28 29 29 31 31 31 30 30 30 30 29 29 29 29 30 30 30 30 31 31 22 22 22 9 9 9 5 6 14 5 6 14 5 6 14 31 11 12 15 8 10 8 10 8 10 12 20 17 21 22 13 18 13 18 13 18 15 16 15 16 19 20 19 20 7 20 7 20 7 20 10 16 10 16 10 16 18 19 7 21 22 8 19 8 19 17 19 17 19 8 20 8 20 7 17 -122.4139 -2.9522 119.7198 -9.8313 -129.875 104.9807 -174.8339 55.7608 -48.0886 70.1409 -59.2644 -163.1138 -53.3903 177.2044 73.355 -168.338 134.7962 0.6168 -100.398 -62.2996 54.9107 168.654 -74.1357 49.5424 166.7527 -88.5356 28.3365 -39.8929 170.6011 55.8689 -75.2916 62.2804 50.904 -171.524 169.6652 -52.7628 -57.1774 -178.4692 60.0355 -61.2564 -37.0364 76.6565 -154.4868 -40.7939 46.9688 -64.6368 -78.0131 170.3812 149.554 37.9484 50.5676 -177.4707 164.5062 -63.5321 -59.6288 72.3329 84.0839 -30.9258 42.0789 -167.6777 -51.5326 -110.5251 3.7565 1.8717 116.1533 56.2529 166.8274 -72.0409 38.5336 110.0834 -3.1832 -1.8335 -115.1001 -37.5636 60.2799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0359784174 0 0 0 0 0 0 0 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 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4.294662 2.590794 4.081918 4.024070 2.535536 0.000000 4.013852 2.624708 4.768068 4.461061 5.628098 4.954034 1.952336 4.267148 4.444556 5.573355 5.106111 3.260981 4.699233 4.322425 5.711661 6.802376 1.951187 3.238652 3.269190 3.279053 0.962007 0.976108 4.720999 5.192711 4.572986 2.867814 4.318809 6.270203 2.863207 3.776572 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.192,1.9021,-.3221;-.5119,.6183,-.8688;1.2048,2.1122,-.5711;-.9346,2.8961,-.9346;-.3341,2.6616,1.5419;.452,.4655,1.8951;.0998,-2.0512,-1.8841;.3057,-1.5288,1.5635;2.0929,.7849,-1.1483;1.8233,-.3112,2.0101;3.1928,.2107,-2.0869;1.4892,-1.4903,-1.4551;-3.6222,1.1452,1.2932;-2.0721,1.0643,1.3798;3.3474,-.3446,.3259;4.0435,-1.1466,1.4661;-2.4792,-1.8181,-.5014;-2.7585,-1.0571,.8346;-1.0811,-2.2242,.8746;.3676,-2.3702,.1263;-2.1383,-1.2232,-3.0482;-1.4134,-.4191,-1.9228;-.4511,1.8068,1.1148;.8655,-.3638,2.2178;2.6217,-.0194,-1.3469;.8928,-2.2582,-1.3596;-2.8972,.5468,1.494;3.4436,-.4152,1.2946;-2.5001,-1.9332,.4641;-.0692,-2.362,1.0437;-1.6788,-1.3141,-2.208; 0.4817543 0.4414306 0.3628211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 3.42949781e-01 -1.13910469e-01 -1.51681435e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.000400959 0.003812936 0.005526898 0.002431658 -0.003936509 -0.007497682 0.000357096 0.000037814 0.000000394 -0.000665842 -0.000088273 -0.002065777 0.000251888 -0.001238206 0.000190200 -0.000237535 -0.000795996 -0.001424640 -0.018531913 0.004551274 -0.007003705 -0.000220224 -0.002587192 -0.005376080 0.001012302 -0.001148589 -0.000837013 0.001428711 0.001012179 -0.000714806 -0.000235510 0.000070199 0.000267457 -0.005845285 0.002676751 -0.001624045 0.000147442 0.000353999 0.001362889 0.000998193 -0.001835358 0.000827281 -0.000676054 -0.000214278 -0.000795657 -0.000508826 -0.000739439 0.000458582 -0.003725225 0.010819703 -0.003201918 -0.002162865 0.002813774 -0.002304264 -0.002948435 -0.002164804 -0.001785184 -0.000867168 -0.003428364 -0.002108082 0.005110378 -0.002947581 -0.002664445 0.007317283 -0.000300222 0.008748560 0.000107784 0.002447299 0.002083722 -0.000210693 0.000622132 0.003906946 -0.001086024 0.000276382 0.001487242 -0.047556231 -0.004102503 0.019746346 0.000896414 0.000384647 0.000127116 0.000355549 0.000035392 -0.000402588 0.013372681 0.013827910 0.006206446 0.000644042 0.006057373 0.005117512 0.051447370 -0.024272449 -0.016251703 0.051447370 0.009085375 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99369797941 -1012.99369933196 -0.000001352557 -1012.99369932675 0.000000005218 -1012.99369935032 -0.000000023578 -1012.99369935058 -0.000000000251 -1012.99369935058 -0.000000000000 -1012.99369935 6 1.009879793556e+03 -4.610688886742e+03 1.483636486847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41801.100S Wed Mar 13 18:26:43 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.926406 -0.461921 -0.381968 -0.337203 0.296696 0.344178 0.272532 0.496798 0.288721 0.416293 0.299676 0.344348 0.269652 0.365466 0.359548 0.263857 0.302297 0.435842 0.465014 0.423511 0.319052 0.308792 -0.802690 -0.703063 -0.649374 -0.602676 -0.654154 -0.625507 -0.683968 -0.690741 -0.605415 -0.00000 -24.65112 -24.64555 -24.63010 -19.17393 -19.16522 -19.16368 -19.14377 -19.14080 -19.13485 -19.13447 -19.13345 -19.13243 -6.85636 -1.19983 -1.15890 -1.15019 -1.08180 -1.05500 -1.05268 -1.03568 -1.03156 -1.02745 -1.02470 -1.01395 -1.01134 -0.59870 -0.58178 -0.58032 -0.57577 -0.56612 -0.56031 -0.55451 -0.55267 -0.54786 -0.54411 -0.52570 -0.50125 -0.49708 -0.45272 -0.44839 -0.44346 -0.43368 -0.42583 -0.42178 -0.41383 -0.40977 -0.40519 -0.39839 -0.39592 -0.38660 -0.38484 -0.36875 -0.36144 -0.36008 -0.35692 -0.34266 -0.33861 -0.33455 -0.33056 -0.32960 -0.32712 -0.02206 -0.00252 0.00215 0.02610 0.03584 0.04839 0.06488 0.07156 0.07909 0.09033 0.09788 0.10928 0.11218 0.11780 0.12150 0.12628 0.13401 0.13999 0.14920 0.15173 0.15372 0.15574 0.16860 0.16999 0.17702 0.18497 0.18678 0.19501 0.20130 0.20560 0.20967 0.21607 0.21791 0.22603 0.22772 0.23324 0.24011 0.24268 0.24650 0.25032 0.25509 0.26094 0.26862 0.27229 0.27468 0.28004 0.28712 0.29119 0.29806 0.30403 0.30771 0.31176 0.31391 0.32227 0.33140 0.34253 0.34627 0.35185 0.36099 0.37562 0.38047 0.38346 0.38624 0.40814 0.42427 0.42825 0.43858 0.45204 0.46552 0.47357 0.48151 0.48460 0.49991 0.51777 0.52301 0.52615 0.53516 0.54201 0.54549 0.55318 0.56260 0.57303 0.57796 0.58637 0.59503 0.60853 0.61627 0.61719 0.62731 0.63262 0.64327 0.64761 0.66993 0.68856 0.69329 0.79335 0.92709 0.92996 0.94388 0.96138 0.97156 0.97397 0.98166 0.99169 1.00167 1.01150 1.01187 1.02203 1.02966 1.03293 1.03507 1.04438 1.05108 1.05757 1.06711 1.07167 1.08103 1.09389 1.09905 1.11402 1.11711 1.13790 1.14572 1.17249 1.19809 1.20754 1.22895 1.24161 1.25107 1.26591 1.27261 1.29821 1.30561 1.31510 1.32085 1.32951 1.34208 1.35746 1.37036 1.37366 1.38116 1.38481 1.39348 1.40013 1.40884 1.41484 1.42368 1.43399 1.44320 1.45560 1.46147 1.46738 1.49060 1.49479 1.50836 1.52476 1.52511 1.54088 1.55621 1.55818 1.58243 1.58806 1.59453 1.60886 1.61609 1.62539 1.63975 1.66271 1.68310 1.70270 1.71619 1.73054 1.73191 1.74138 1.75629 1.77580 1.78164 1.80027 1.80983 1.83493 1.87630 1.93882 1.99709 2.00139 2.00970 2.01873 2.04185 2.07260 2.13850 2.16088 2.17422 2.19723 2.21072 2.24692 2.24818 2.28331 2.28802 2.29613 2.31371 2.32037 2.36358 2.39623 2.39946 2.44145 2.45325 2.46262 2.47240 2.49242 2.50628 2.52852 2.62250 2.65859 2.66609 2.67346 2.68783 2.70536 2.72352 2.74532 2.77080 2.78112 2.79324 2.82584 2.86114 2.93746 3.05355 3.06054 3.06672 3.09462 3.10628 3.11241 3.11560 3.13126 3.13454 3.13756 3.15428 3.15872 3.16364 3.18370 3.19358 3.21897 3.23749 3.27745 3.29551 3.29728 3.30022 3.30432 3.30926 3.31716 3.32391 3.34103 3.50155 3.54534 3.67189 3.68189 3.69451 3.70444 3.71602 3.72607 3.75947 3.79044 3.80150 3.81217 3.82663 3.83894 3.85011 3.85880 3.87396 3.87898 3.88856 3.89559 3.89992 3.90879 3.92497 3.93291 3.93607 3.93945 3.97452 3.99431 4.09575 4.22881 4.25029 4.37050 4.65427 4.71632 4.96343 4.96903 4.98201 4.98744 5.00201 5.01342 5.02515 5.13080 5.19104 5.32695 5.35004 5.36485 5.38299 5.38721 5.40566 5.44111 5.47650 5.56391 5.62813 5.63624 5.65319 5.66942 5.68161 5.71596 5.72086 5.74372 5.80917 6.32909 6.36542 6.39138 6.40859 6.46058 6.49572 6.55046 6.64711 6.72203 14.57969 49.85640 49.87926 49.89016 49.89143 49.90035 49.92445 49.94606 49.95904 49.97135 66.84315 66.84623 66.86048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.897092 -0.457131 -0.395510 -0.328101 0.298239 0.371634 0.326958 0.487338 0.296949 0.416869 0.300603 0.367458 0.278877 0.371409 0.357889 0.277223 0.334035 0.414543 0.449232 0.422645 0.307620 0.292559 -0.778669 -0.729331 -0.655988 -0.636816 -0.671678 -0.647625 -0.673059 -0.643187 -0.652075 -0.00000 4.86142950e-01 -9.04610765e-02 -1.18569291e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2357 -0.2299 -3.0137 3.2653 -64.2217 -93.5189 -75.4506 -7.3148 1.5537 8.7171 13.5087 -15.7885 2.2798 -7.3148 1.5537 8.7171 31.4536 21.8296 -66.5262 6.4270 -0.1896 -33.1453 -0.7555 4.6690 27.5957 -31.9858 -1363.6598 -1539.1301 -884.6292 -196.0984 -10.5099 -10.1885 74.3629 50.4522 32.9724 -522.9507 -354.2113 -388.0617 -10.2481 18.6816 19.6267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9936994 8.028E-9 1.403E-5 10.3931502,-4.899422,-5.4937281,3.6400259,-3.3386859,9.3904514 C01 [X(B1F3H18O9)] -0.4132575 -1.1536855 -0.3855048 0.000029087 0.000029529 0.000003974 -0.000018141 0.000025103 -0.000005118 -0.000019998 -0.000008174 0.000008266 0.000003042 -0.000003776 -0.000007253 0.000004305 -0.000000590 -0.000001153 0.000015883 -0.000016162 -0.000004718 0.000020895 -0.000012723 -0.000011675 0.000003738 0.000004856 0.000022315 0.000009805 -0.000000418 0.000006105 0.000025562 0.000008231 0.000004013 0.000001110 0.000001269 -0.000001404 -0.000002592 -0.000008718 0.000012641 -0.000003322 0.000007307 -0.000011398 -0.000007181 -0.000005991 -0.000011116 0.000000395 0.000041470 0.000006429 0.000000246 -0.000002072 -0.000001595 -0.000016524 0.000012530 -0.000016807 -0.000012043 -0.000002477 -0.000004728 0.000010065 -0.000005047 0.000012498 0.000004733 0.000013940 0.000004047 0.000001103 0.000004582 0.000001869 0.000006919 -0.000018336 -0.000011972 -0.000028861 -0.000008546 0.000004436 -0.000021890 -0.000005512 -0.000026563 0.000017185 -0.000026859 -0.000019434 -0.000010833 0.000010957 0.000007620 0.000016061 -0.000000587 0.000029880 -0.000031970 -0.000021430 0.000007157 0.000015294 -0.000009931 0.000013892 -0.000006864 -0.000006940 -0.000023275 -0.000005209 0.000004515 0.000013065 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9417,-.9429,1.4471;.7608,-.9313,.027;-.2425,-1.5321,2.0019;2.0498,-1.6949,1.7953;1.2639,.528,2.7902;-.3428,1.4511,1.3301;-.7936,-1.0599,-2.4425;-.9753,1.8702,-.5495;-1.5468,-1.7828,.9438;-1.9134,1.5425,1.1819;-2.7279,-2.6694,.4544;-1.8718,-1.1491,-1.3207;3.6969,1.506,.2809;2.2382,1.2932,.7744;-3.2275,-.3014,.999;-4.2478,.8763,1.0093;1.5843,.6568,-2.5693;2.0633,1.6725,-1.4826;.0625,1.7677,-1.8889;-1.2808,.8346,-1.8191;1.6528,-1.9499,-2.9652;1.2398,-1.3492,-1.5841;1.059,.4582,1.8522;-1.0675,1.9487,.8941;-2.3374,-1.7946,.3599;-1.6328,-.672,-2.139;2.7846,1.7477,.0988;-3.3995,.5894,1.359;1.5025,1.5843,-2.2884;-.9297,1.7613,-1.5941;1.147,-1.2446,-2.5501; Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization 9-agua-BF3/ CONF78 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9417,-.9429,1.4471;.7608,-.9313,.027;-.2425,-1.5321,2.0019;2.0498,-1.6949,1.7953;1.2639,.528,2.7902;-.3428,1.4511,1.3301;-.7936,-1.0599,-2.4425;-.9753,1.8702,-.5495;-1.5468,-1.7828,.9438;-1.9134,1.5425,1.1819;-2.7279,-2.6694,.4544;-1.8718,-1.1491,-1.3207;3.6969,1.506,.2809;2.2382,1.2932,.7744;-3.2275,-.3014,.999;-4.2478,.8763,1.0093;1.5843,.6568,-2.5693;2.0633,1.6725,-1.4826;.0625,1.7677,-1.8889;-1.2808,.8346,-1.8191;1.6528,-1.9499,-2.9652;1.2398,-1.3492,-1.5841;1.059,.4582,1.8522;-1.0675,1.9487,.8941;-2.3374,-1.7946,.3599;-1.6328,-.672,-2.139;2.7846,1.7477,.0988;-3.3995,.5894,1.359;1.5025,1.5843,-2.2884;-.9297,1.7613,-1.5941;1.147,-1.2446,-2.5501; Optimization 9-agua-BF3/ CONF78 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF78/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 R34 R35 1 1 1 1 2 3 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 22 9 23 23 24 26 31 24 30 25 24 28 25 25 26 27 23 27 25 28 28 29 31 27 29 29 30 26 30 31 31 1.4316 1.4343 1.3837 1.4632 1.732 1.6982 0.9627 1.7954 0.9813 0.9731 1.9523 1.4487 1.0512 0.9829 0.9814 1.7743 0.9626 1.8596 0.9769 0.9612 1.8026 0.9806 1.8522 0.976 0.9613 0.9726 1.9512 1.7397 0.9857 1.5055 1.0352 1.58 1.0162 0.962 0.9761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 29 2 1 1 1 5 5 6 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 10 10 15 17 17 18 8 8 19 7 7 7 17 17 21 1 1 1 1 1 1 2 3 7 17 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 22 9 31 31 31 5 6 14 6 14 14 8 10 10 11 12 15 12 15 15 12 20 20 14 18 18 15 16 16 18 19 19 19 20 20 17 21 22 21 22 22 106.4231 110.808 106.0834 109.9115 110.6382 112.7341 152.3544 116.9852 155.8129 155.1886 150.2826 110.8774 112.731 109.2972 114.1642 114.1926 94.6276 111.6058 107.2371 108.9456 106.1992 109.3492 99.8981 120.3767 120.2513 98.761 106.1164 104.5419 110.5256 106.3696 123.7009 112.0387 107.8115 122.8564 107.0794 105.873 105.8587 108.4474 108.896 107.4303 105.8903 97.5311 128.0046 92.8665 126.3287 95.3275 107.3651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 23 24 3 24 25 23 25 27 29 26 23 24 3 24 25 23 25 27 29 26 6 8 9 10 12 14 15 18 19 20 6 8 9 10 12 14 15 18 19 20 24 30 25 28 26 27 28 29 30 30 24 30 25 28 26 27 28 29 30 30 7 1 8 1 2 7 5 2 1 1 7 1 8 1 2 7 5 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3123 173.7924 174.8375 177.9527 173.19 162.4323 171.8695 174.6426 174.5739 184.1985 177.1789 185.3996 192.8603 188.8078 176.5188 173.8403 173.0548 185.145 174.789 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 D72 D73 D74 D75 D76 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 14 14 31 31 26 26 26 1 1 5 5 6 6 6 6 8 8 6 6 10 10 9 9 11 11 15 15 9 9 11 11 12 12 31 31 29 29 29 7 7 12 12 13 13 14 14 17 17 18 18 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 23 23 23 23 23 23 7 7 7 7 7 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 17 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 22 22 22 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 22 25 25 25 24 24 24 24 24 24 26 26 31 31 31 27 27 27 27 27 27 28 28 28 28 30 30 30 30 26 26 26 26 26 26 28 28 28 28 28 28 29 29 31 31 31 30 30 30 30 29 29 29 29 30 30 30 30 31 31 31 22 22 22 9 9 9 5 6 14 5 6 14 5 6 14 31 11 12 15 8 10 8 10 8 10 12 20 17 21 22 13 18 13 18 13 18 15 16 15 16 19 20 19 20 7 20 7 20 7 20 10 16 10 16 10 16 18 19 7 21 22 8 19 8 19 17 19 17 19 8 20 8 20 7 17 21 -122.4139 -2.9522 119.7198 -9.8313 -129.875 104.9807 -174.8339 55.7608 -48.0886 70.1409 -59.2644 -163.1138 -53.3903 177.2044 73.355 -168.338 134.7962 0.6168 -100.398 -62.2996 54.9107 168.654 -74.1357 49.5424 166.7527 -88.5356 28.3365 -39.8929 170.6011 55.8689 -75.2916 62.2804 50.904 -171.524 169.6652 -52.7628 -57.1774 -178.4692 60.0355 -61.2564 -37.0364 76.6565 -154.4868 -40.7939 46.9688 -64.6368 -78.0131 170.3812 149.554 37.9484 50.5676 -177.4707 164.5062 -63.5321 -59.6288 72.3329 84.0839 -30.9258 42.0789 -167.6777 -51.5326 -110.5251 3.7565 1.8717 116.1533 56.2529 166.8274 -72.0409 38.5336 110.0834 -3.1832 -1.8335 -115.1001 -37.5636 60.2799 -168.9851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00039 0.00042 0.00059 0.00063 0.00077 0.00096 0.00164 0.00180 0.00245 0.00296 0.00332 0.00373 0.00385 0.00447 0.00488 0.00522 0.00604 0.00671 0.00688 0.00732 0.00793 0.00807 0.00892 0.00956 0.00990 0.01023 0.01091 0.01227 0.01263 0.01298 0.01405 0.01449 0.01478 0.01519 0.01559 0.01670 0.01747 0.01850 0.01900 0.02026 0.02115 0.02185 0.02232 0.02372 0.02411 0.02602 0.02855 0.03020 0.03241 0.03514 0.04116 0.04364 0.04683 0.04946 0.05424 0.05777 0.05963 0.06239 0.06301 0.06444 0.06488 0.07121 0.07944 0.09131 0.11627 0.20391 0.23154 0.25074 0.27852 0.30241 0.31806 0.37278 0.40733 0.43393 0.44658 0.45391 0.45744 0.46140 0.47098 0.47283 0.47892 0.48476 0.53592 0.53854 0.54081 0.54251 0.54304 Angle between quadratic step and forces= 69.15 degrees. 1 2 3 0.00338548 0.00002209 0.00000000 0.00002491 0.00000634 0.00000634 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 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D72 D73 D74 D75 D76 2.70530 2.71042 2.61491 2.76497 3.27298 3.20908 1.81918 3.39290 1.85434 1.83880 3.68938 2.73759 1.98652 1.85738 1.85467 3.35299 1.81907 3.51406 1.84609 1.81644 3.40642 1.85306 3.50017 1.84441 1.81665 1.83787 3.68721 3.28758 1.86270 2.84499 1.95621 2.98568 1.92025 1.81793 1.84458 1.85743 1.93396 1.85150 1.91832 1.93100 1.96758 2.65909 2.04178 2.71945 2.70855 2.62293 1.93518 1.96753 1.90760 1.99254 1.99304 1.65156 1.94789 1.87164 1.90146 1.85353 1.90850 1.74355 2.10097 2.09878 1.72370 1.85208 1.82460 1.92904 1.85650 2.15899 1.95544 1.88166 2.14425 1.86889 1.84783 1.84758 1.89276 1.90059 1.87501 1.84814 1.70224 2.23410 1.62083 2.20485 1.66378 1.87388 2.99261 3.11214 3.03325 3.05149 3.10586 3.02273 2.83498 2.99969 3.04809 3.04689 3.21487 3.09236 3.23583 3.36605 3.29532 3.08083 3.03409 3.02038 3.23139 3.05064 -2.13653 -0.05153 2.08950 -0.17159 -2.26675 1.83226 -3.05143 0.97321 -0.83930 1.22419 -1.03436 -2.84687 -0.93184 3.09280 1.28029 -2.93805 2.35264 0.01077 -1.75227 -1.08733 0.95837 2.94357 -1.29391 0.86468 2.91038 -1.54524 0.49457 -0.69626 2.97755 0.97510 -1.31409 1.08700 0.88844 -2.99366 2.96122 -0.92088 -0.99793 -3.11488 1.04782 -1.06913 -0.64641 1.33791 -2.69630 -0.71199 0.81976 -1.12813 -1.36159 2.97371 2.61021 0.66232 0.88257 -3.09745 2.87117 -1.10884 -1.04072 1.26245 1.46754 -0.53976 0.73442 -2.92653 -0.89941 -1.92903 0.06556 0.03267 2.02726 0.98180 2.91169 -1.25735 0.67254 1.92132 -0.05556 -0.03200 -2.00888 -0.65561 1.05208 -2.94935 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 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0.00052 -0.00001 0.00049 0.00103 0.00029 -0.00093 -0.00062 -0.00027 -0.00019 -0.00065 -0.00013 -0.00163 -0.00073 -0.00128 -0.00072 -0.00018 0.00029 -0.00022 0.00013 -0.00018 -0.00002 0.00010 0.00019 0.00107 -0.00156 0.00014 -0.00131 0.00010 -0.00009 0.00011 0.00016 -0.00096 0.00074 -0.00120 0.00145 0.00122 0.00054 0.00026 -0.00092 0.00041 -0.00075 -0.00022 -0.00064 0.00108 0.00062 0.00046 -0.00008 0.00043 0.00887 0.00880 0.00865 0.00139 0.00184 0.00115 -0.00640 -0.00932 -0.00742 -0.00643 -0.00935 -0.00744 -0.00704 -0.00996 -0.00806 -0.00302 0.00548 0.00502 0.00511 0.00462 0.00480 0.00302 0.00320 0.00081 0.00098 0.00447 0.00353 -0.00306 -0.00538 -0.00458 0.00257 -0.00125 0.00078 -0.00304 0.00418 0.00036 -0.00037 0.00162 -0.00071 0.00128 0.00062 0.00067 0.00068 0.00073 0.00003 0.00020 -0.00083 -0.00066 0.00111 0.00128 0.00096 -0.00078 0.00154 -0.00019 0.00027 -0.00147 -0.00160 -0.00178 0.00176 0.00443 0.00350 -0.00224 -0.00228 -0.00282 -0.00286 -0.00483 -0.00451 -0.00237 -0.00205 0.00161 0.00151 0.00124 0.00113 -0.00207 -0.00212 -0.00256 0.00009 -0.00012 0.00021 -0.00029 0.00187 0.00170 -0.00002 -0.00073 0.00005 -0.00001 0.00184 -0.00030 0.00010 -0.00009 -0.00009 0.00143 -0.00001 0.00041 0.00001 0.00001 0.00143 -0.00010 0.00179 -0.00008 0.00001 -0.00004 0.00117 0.00093 -0.00003 -0.00000 -0.00001 0.00067 -0.00012 -0.00001 -0.00004 0.00009 -0.00046 -0.00039 0.00012 0.00031 0.00030 -0.01341 -0.00383 -0.00123 -0.00052 -0.00402 0.00056 -0.00087 -0.00351 0.00231 0.00090 0.00026 -0.00032 -0.00022 0.00052 -0.00000 0.00048 0.00103 0.00029 -0.00093 -0.00063 -0.00028 -0.00019 -0.00065 -0.00013 -0.00163 -0.00074 -0.00128 -0.00072 -0.00018 0.00029 -0.00022 0.00013 -0.00018 -0.00002 0.00010 0.00019 0.00106 -0.00154 0.00014 -0.00132 0.00011 -0.00009 0.00010 0.00016 -0.00096 0.00074 -0.00120 0.00145 0.00122 0.00054 0.00026 -0.00092 0.00041 -0.00075 -0.00023 -0.00065 0.00108 0.00062 0.00046 -0.00008 0.00043 0.00886 0.00880 0.00865 0.00141 0.00184 0.00115 -0.00639 -0.00931 -0.00741 -0.00643 -0.00935 -0.00745 -0.00704 -0.00996 -0.00806 -0.00300 0.00548 0.00502 0.00512 0.00463 0.00481 0.00302 0.00320 0.00080 0.00098 0.00446 0.00353 -0.00306 -0.00538 -0.00460 0.00257 -0.00125 0.00078 -0.00304 0.00418 0.00036 -0.00037 0.00162 -0.00071 0.00128 0.00062 0.00067 0.00068 0.00074 0.00003 0.00020 -0.00083 -0.00066 0.00111 0.00128 0.00095 -0.00078 0.00155 -0.00019 0.00027 -0.00147 -0.00160 -0.00178 0.00177 0.00443 0.00349 -0.00223 -0.00228 -0.00282 -0.00287 -0.00483 -0.00451 -0.00237 -0.00205 0.00161 0.00150 0.00124 0.00113 -0.00207 -0.00212 -0.00257 2.70539 2.71030 2.61511 2.76468 3.27485 3.21077 1.81915 3.39217 1.85439 1.83879 3.69122 2.73729 1.98663 1.85729 1.85458 3.35442 1.81907 3.51447 1.84610 1.81645 3.40785 1.85296 3.50196 1.84432 1.81666 1.83783 3.68838 3.28851 1.86267 2.84499 1.95620 2.98635 1.92014 1.81792 1.84454 1.85752 1.93350 1.85111 1.91844 1.93131 1.96788 2.64568 2.03794 2.71822 2.70803 2.61891 1.93574 1.96666 1.90409 1.99485 1.99394 1.65183 1.94757 1.87142 1.90198 1.85352 1.90899 1.74458 2.10126 2.09785 1.72308 1.85181 1.82442 1.92839 1.85637 2.15736 1.95471 1.88038 2.14353 1.86871 1.84812 1.84736 1.89289 1.90041 1.87499 1.84824 1.70242 2.23516 1.61929 2.20500 1.66246 1.87398 2.99252 3.11223 3.03341 3.05053 3.10660 3.02153 2.83643 3.00091 3.04862 3.04715 3.21395 3.09277 3.23508 3.36582 3.29467 3.08192 3.03470 3.02084 3.23131 3.05107 -2.12767 -0.04272 2.09816 -0.17018 -2.26491 1.83341 -3.05782 0.96390 -0.84671 1.21776 -1.04371 -2.85432 -0.93888 3.08284 1.27223 -2.94105 2.35812 0.01579 -1.74715 -1.08270 0.96318 2.94659 -1.29071 0.86548 2.91137 -1.54077 0.49809 -0.69932 2.97217 0.97050 -1.31152 1.08575 0.88922 -2.99670 2.96540 -0.92052 -0.99830 -3.11326 1.04711 -1.06785 -0.64579 1.33858 -2.69562 -0.71125 0.81979 -1.12792 -1.36241 2.97306 2.61132 0.66360 0.88352 -3.09823 2.87272 -1.10903 -1.04045 1.26098 1.46594 -0.54153 0.73619 -2.92210 -0.89592 -1.93125 0.06329 0.02985 2.02439 0.97697 2.90718 -1.25972 0.67049 1.92293 -0.05406 -0.03076 -2.00774 -0.65768 1.04996 -2.95191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.026471 0.003394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.801020e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1104.2127688262 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0338618377 0.000000 1.431583 0.000000 1.434291 2.295143 0.000000 1.383749 2.317672 2.307337 0.000000 2.017790 3.165133 2.671075 2.559071 0.000000 2.719308 2.931148 3.059520 3.979713 2.359112 0.000000 4.260668 2.920773 4.503234 5.142681 5.842552 4.554113 0.000000 3.946424 3.345822 4.315323 5.230575 4.238948 2.026926 3.493043 0.000000 2.674209 2.625012 1.698169 3.697128 4.080358 3.472304 3.543564 3.987605 0.000000 3.794581 3.821616 3.594104 5.154017 3.702779 1.580160 4.600257 1.996275 3.353963 0.000000 4.175213 3.921082 3.141006 5.057187 5.622655 4.840834 3.837178 4.968600 1.555821 4.351200 0.000000 3.952066 2.965538 3.720364 5.038535 5.435525 4.015637 1.558502 3.242622 2.373850 3.675552 2.488969 0.000000 3.866338 3.824374 5.264111 3.905403 3.629461 4.174126 5.845074 4.759353 6.225177 5.682286 7.664398 6.373823 0.000000 2.670846 2.772985 3.955066 3.163266 2.366089 2.644847 5.007607 3.523014 4.880226 4.178920 6.361325 5.219765 1.554606 0.000000 4.241987 4.153113 3.380972 5.516010 4.905976 3.391451 4.282921 3.490852 2.241118 2.271628 2.480682 2.817421 7.192364 5.697944 0.000000 5.516484 5.414647 4.777875 6.847530 5.802672 3.960049 5.253133 3.758621 3.790847 2.433763 3.897390 3.895733 8.002851 6.503581 1.558172 0.000000 4.370710 3.152937 5.387396 4.979668 5.370599 4.421463 2.935522 3.478912 5.300697 5.204721 6.229069 4.094501 3.647979 3.465881 6.066651 6.845996 0.000000 4.084307 3.279549 5.265751 4.699404 4.495123 3.708088 4.068050 3.184793 5.555188 4.788603 6.749833 4.844913 2.409617 2.295305 6.168296 6.831858 1.562646 0.000000 4.387370 3.382757 5.110787 5.432534 4.987387 3.259804 3.005767 1.697498 4.818782 3.658505 5.741560 3.545781 4.240884 3.471514 4.842075 5.270053 2.003157 2.043846 0.000000 4.332104 3.270320 4.612999 5.527744 5.274025 3.343231 2.053075 1.666609 3.815175 3.147580 4.420506 2.129074 5.444147 4.395412 3.608603 4.099366 2.967013 3.463917 1.637127 0.000000 4.581250 3.284271 5.332775 4.783872 6.278236 5.830800 2.655171 5.228286 5.054246 6.489426 5.603712 3.970919 5.163244 4.984430 6.499998 7.655123 2.637535 3.935535 4.184257 4.203941 0.000000 3.072791 1.731988 3.884575 3.492322 4.760195 4.340359 2.225985 4.042442 3.787267 5.094637 4.651983 3.129120 4.203364 3.679875 5.265681 6.464704 2.261324 3.133603 3.345780 3.343350 1.561655 0.000000 1.463158 2.313188 2.382727 2.370750 0.962667 1.795444 4.917373 3.449667 3.554940 3.234217 5.106516 4.608725 3.244316 1.802601 4.436106 5.389563 4.456985 3.688405 4.087011 4.369795 5.418354 3.886839 0.000000 3.564255 3.519799 3.744840 4.879101 3.323982 0.981276 4.501006 1.448671 3.762508 0.981446 4.927155 3.892121 4.824095 3.372178 3.120771 3.358185 4.549260 3.940480 3.009120 2.940764 6.123159 4.726671 2.767997 0.000000 3.558042 3.233416 2.674644 4.617157 4.926474 3.931159 3.282788 4.014119 0.982882 3.462953 0.962612 1.859561 6.878483 5.535523 1.852209 3.347415 5.474432 5.897668 4.848431 3.574574 5.196333 4.095582 4.340221 3.988777 0.000000 4.422813 3.238549 4.451945 5.485168 5.841918 4.266850 0.973053 3.069458 3.277944 4.001413 3.451696 0.976909 6.245457 5.228200 3.539461 4.375791 3.507228 4.425964 2.981471 1.579952 3.620845 3.003042 4.944983 4.048128 2.828659 0.000000 3.528931 3.358233 4.851990 3.907593 3.323252 3.374122 5.209909 3.817278 5.651503 4.825538 7.072809 5.664641 0.961219 0.980595 6.415148 7.144409 3.122338 1.739712 3.370547 4.586867 4.933650 3.848283 2.777576 3.938476 6.233029 5.511419 0.000000 4.604492 4.625429 3.857585 5.924809 4.878410 3.175893 4.895072 3.340541 3.038484 1.774326 3.448057 3.540749 7.236095 5.711378 0.976017 0.961329 6.346115 6.252189 4.891052 3.827382 7.118396 5.826034 4.487604 2.738906 2.794613 4.116804 6.416535 0.000000 4.544780 3.498516 5.582425 5.265893 5.192765 4.063983 3.505326 3.040467 5.575205 4.869528 6.596441 4.449033 3.379781 3.163288 6.060983 6.666456 0.972558 0.985699 1.505505 2.920434 3.601618 3.028357 4.313847 4.106777 5.759813 3.865670 2.714575 6.190450 0.000000 4.479220 3.568745 4.924406 5.684278 5.055180 2.998563 2.949093 1.051222 4.402540 2.953202 5.201951 3.071262 4.998669 3.982998 4.032175 4.309348 2.913946 2.996479 1.035180 1.016154 4.724638 3.792395 4.186899 2.499022 4.294662 2.590794 4.081918 4.024070 2.535536 0.000000 4.013852 2.624708 4.768068 4.461061 5.628098 4.954034 1.952336 4.267148 4.444556 5.573355 5.106111 3.260981 4.699233 4.322425 5.711661 6.802376 1.951187 3.238652 3.269190 3.279053 0.962007 0.976108 4.720999 5.192711 4.572986 2.867814 4.318809 6.270203 2.863207 3.776572 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.192,1.9021,-.3221;-.5119,.6183,-.8688;1.2048,2.1122,-.5711;-.9346,2.8961,-.9346;-.3341,2.6616,1.5419;.452,.4655,1.8951;.0998,-2.0512,-1.8841;.3057,-1.5288,1.5635;2.0929,.7849,-1.1483;1.8233,-.3112,2.0101;3.1928,.2107,-2.0869;1.4892,-1.4903,-1.4551;-3.6222,1.1452,1.2932;-2.0721,1.0643,1.3798;3.3474,-.3446,.3259;4.0435,-1.1466,1.4661;-2.4792,-1.8181,-.5014;-2.7585,-1.0571,.8346;-1.0811,-2.2242,.8746;.3676,-2.3702,.1263;-2.1383,-1.2232,-3.0482;-1.4134,-.4191,-1.9228;-.4511,1.8068,1.1148;.8655,-.3638,2.2178;2.6217,-.0194,-1.3469;.8928,-2.2582,-1.3596;-2.8972,.5468,1.494;3.4436,-.4152,1.2946;-2.5001,-1.9332,.4641;-.0692,-2.362,1.0437;-1.6788,-1.3141,-2.208; 0.4817543 0.4414306 0.3628211 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99369935063 -1012.99369935 1 1.009879802644e+03 -4.610688912713e+03 1.483636503730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.74% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.51D+01 1.06D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.05D+00 1.98D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.35D-02 1.51D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.26D-04 1.00D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.02D-07 3.47D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.83D-10 8.79D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.54D-13 3.23D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.57D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.399 -0.755 90.804 0.407 2.148 90.394 113.406 -1.199 109.304 1.437 1.761 108.423 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18718.900S Wed Mar 13 19:05:58 2024 -24.65112 -24.64555 -24.63010 -19.17393 -19.16522 -19.16368 -19.14377 -19.14080 -19.13485 -19.13448 -19.13345 -19.13243 -6.85636 -1.19983 -1.15890 -1.15019 -1.08180 -1.05500 -1.05268 -1.03568 -1.03156 -1.02745 -1.02470 -1.01395 -1.01134 -0.59870 -0.58178 -0.58032 -0.57577 -0.56612 -0.56031 -0.55451 -0.55267 -0.54786 -0.54411 -0.52570 -0.50125 -0.49708 -0.45272 -0.44839 -0.44346 -0.43368 -0.42583 -0.42178 -0.41383 -0.40977 -0.40519 -0.39839 -0.39592 -0.38660 -0.38484 -0.36875 -0.36144 -0.36008 -0.35692 -0.34266 -0.33861 -0.33455 -0.33056 -0.32960 -0.32712 -0.02206 -0.00252 0.00215 0.02610 0.03584 0.04839 0.06488 0.07156 0.07909 0.09033 0.09788 0.10928 0.11218 0.11780 0.12150 0.12628 0.13401 0.13999 0.14920 0.15173 0.15372 0.15574 0.16860 0.16999 0.17702 0.18497 0.18678 0.19501 0.20130 0.20560 0.20967 0.21607 0.21791 0.22603 0.22772 0.23324 0.24011 0.24268 0.24650 0.25032 0.25509 0.26094 0.26862 0.27229 0.27468 0.28004 0.28712 0.29119 0.29806 0.30403 0.30771 0.31176 0.31391 0.32227 0.33140 0.34253 0.34627 0.35185 0.36099 0.37562 0.38047 0.38346 0.38624 0.40814 0.42427 0.42825 0.43858 0.45204 0.46552 0.47357 0.48151 0.48460 0.49991 0.51777 0.52301 0.52615 0.53516 0.54201 0.54549 0.55318 0.56260 0.57303 0.57796 0.58637 0.59503 0.60853 0.61627 0.61719 0.62731 0.63262 0.64327 0.64761 0.66993 0.68856 0.69329 0.79335 0.92709 0.92996 0.94388 0.96138 0.97156 0.97397 0.98166 0.99169 1.00167 1.01150 1.01187 1.02203 1.02966 1.03293 1.03507 1.04438 1.05108 1.05757 1.06711 1.07167 1.08103 1.09389 1.09905 1.11402 1.11711 1.13790 1.14572 1.17249 1.19809 1.20754 1.22895 1.24161 1.25107 1.26591 1.27261 1.29821 1.30561 1.31510 1.32085 1.32951 1.34208 1.35746 1.37036 1.37366 1.38116 1.38481 1.39348 1.40013 1.40884 1.41484 1.42368 1.43399 1.44320 1.45560 1.46147 1.46738 1.49060 1.49479 1.50836 1.52476 1.52511 1.54088 1.55621 1.55818 1.58243 1.58806 1.59453 1.60886 1.61609 1.62539 1.63975 1.66271 1.68310 1.70270 1.71619 1.73054 1.73191 1.74138 1.75629 1.77580 1.78164 1.80027 1.80983 1.83493 1.87630 1.93882 1.99709 2.00139 2.00970 2.01873 2.04185 2.07260 2.13850 2.16088 2.17422 2.19723 2.21072 2.24692 2.24818 2.28331 2.28802 2.29613 2.31371 2.32037 2.36358 2.39623 2.39946 2.44145 2.45325 2.46262 2.47240 2.49242 2.50628 2.52852 2.62250 2.65859 2.66609 2.67346 2.68783 2.70536 2.72352 2.74532 2.77080 2.78112 2.79324 2.82584 2.86114 2.93746 3.05355 3.06054 3.06672 3.09462 3.10628 3.11241 3.11560 3.13126 3.13454 3.13756 3.15428 3.15872 3.16364 3.18370 3.19358 3.21897 3.23749 3.27745 3.29551 3.29728 3.30022 3.30432 3.30926 3.31716 3.32391 3.34103 3.50155 3.54534 3.67189 3.68189 3.69451 3.70444 3.71602 3.72607 3.75947 3.79044 3.80150 3.81217 3.82663 3.83894 3.85011 3.85880 3.87396 3.87898 3.88856 3.89559 3.89992 3.90879 3.92497 3.93291 3.93607 3.93945 3.97452 3.99431 4.09575 4.22881 4.25029 4.37050 4.65427 4.71632 4.96343 4.96903 4.98201 4.98744 5.00201 5.01342 5.02515 5.13080 5.19104 5.32695 5.35004 5.36485 5.38299 5.38721 5.40566 5.44111 5.47650 5.56391 5.62813 5.63624 5.65319 5.66942 5.68161 5.71596 5.72086 5.74372 5.80917 6.32909 6.36542 6.39138 6.40859 6.46058 6.49572 6.55046 6.64711 6.72203 14.57969 49.85640 49.87926 49.89016 49.89143 49.90035 49.92445 49.94606 49.95904 49.97135 66.84315 66.84623 66.86048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.897092 -0.457131 -0.395510 -0.328101 0.298238 0.371634 0.326958 0.487338 0.296949 0.416869 0.300603 0.367458 0.278877 0.371409 0.357889 0.277223 0.334035 0.414543 0.449232 0.422645 0.307620 0.292558 -0.778668 -0.729331 -0.655988 -0.636816 -0.671678 -0.647625 -0.673059 -0.643187 -0.652075 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.897092 -0.457131 -0.395510 -0.328101 -0.480430 0.059172 -0.058436 0.057599 -0.021392 -0.012513 0.075519 0.716028 -0.051896 -0.00000 4.86142923e-01 -9.04607850e-02 -1.18569357e+00 9.93993469e+01 -7.54770787e-01 9.08038614e+01 4.06656853e-01 2.14759513e+00 9.03944150e+01 -2.5355 -0.0002 0.0003 0.0005 0.6792 5.8386 27.1401 42.9580 46.4301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1199 42.9565 46.4260 47.3374 50.1723 65.9202 83.6245 87.7975 92.8347 101.3313 117.1438 156.5083 161.8096 174.1829 182.9655 200.2781 202.9256 213.3742 215.7016 219.0398 245.9697 252.5356 253.1857 316.2261 324.0899 343.5791 349.0722 353.7958 368.1066 370.3695 386.6437 395.9083 428.5120 441.9653 471.1490 498.2435 506.8812 523.1997 540.1577 593.6426 643.4737 659.5259 700.4463 726.3378 742.9322 755.2730 761.3708 783.9841 790.8958 799.7500 859.7631 907.6587 938.3469 960.4133 1002.2554 1016.5996 1081.4472 1122.6811 1178.0976 1395.1692 1614.7480 1639.0253 1648.4027 1654.2122 1685.1678 1693.9935 1706.6692 1813.9339 1838.2710 2262.2508 2570.8758 2920.7647 3413.9798 3474.9364 3483.0785 3502.6801 3534.7910 3577.8555 3607.5943 3617.9390 3667.5560 3699.4389 3859.8785 3872.7972 3884.7068 3889.1660 3890.3317 11.9746 4.9948 7.3876 5.3664 6.4755 6.3355 7.2377 7.0357 6.5999 6.7176 6.5131 5.9099 5.2131 5.3388 5.4498 4.3572 3.1151 2.3013 2.3464 1.3956 4.4462 5.0559 5.7065 3.6632 2.8638 1.3237 1.3097 2.8029 4.1358 1.2294 2.1541 1.4946 1.3779 1.2059 1.4264 6.1946 6.5914 1.3153 2.2843 1.0652 1.0517 1.0540 1.0682 1.7646 1.0614 1.0649 2.3686 1.1221 1.0527 1.0442 1.1582 1.2451 1.1138 1.6652 1.1094 4.5967 3.5242 1.0701 2.2307 1.0937 1.0804 1.0782 1.0750 1.0759 1.0694 1.0684 1.0682 1.0370 1.0338 1.1276 1.0922 1.0499 1.0649 1.0676 1.0500 1.0699 1.0684 1.0587 1.0590 1.0563 1.0728 1.0700 1.0653 1.0674 1.0703 1.0681 1.0701 0.0052 0.0054 0.0094 0.0071 0.0096 0.0162 0.0298 0.0320 0.0335 0.0406 0.0527 0.0853 0.0804 0.0954 0.1075 0.1030 0.0756 0.0617 0.0643 0.0395 0.1585 0.1900 0.2155 0.2158 0.1772 0.0921 0.0940 0.2067 0.3302 0.0994 0.1897 0.1380 0.1491 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EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9417,-.9429,1.4471;.7608,-.9313,.027;-.2425,-1.5321,2.0019;2.0498,-1.6949,1.7953;1.2639,.528,2.7902;-.3428,1.4511,1.3301;-.7936,-1.0599,-2.4425;-.9753,1.8702,-.5495;-1.5468,-1.7828,.9438;-1.9134,1.5425,1.1819;-2.7279,-2.6694,.4544;-1.8718,-1.1491,-1.3207;3.6969,1.506,.2809;2.2382,1.2932,.7744;-3.2275,-.3014,.999;-4.2478,.8763,1.0093;1.5843,.6568,-2.5693;2.0633,1.6725,-1.4826;.0625,1.7677,-1.8889;-1.2808,.8346,-1.8191;1.6528,-1.9499,-2.9652;1.2398,-1.3492,-1.5841;1.059,.4582,1.8522;-1.0675,1.9487,.8941;-2.3374,-1.7946,.3599;-1.6328,-.672,-2.139;2.7846,1.7477,.0988;-3.3995,.5894,1.359;1.5025,1.5843,-2.2884;-.9297,1.7613,-1.5941;1.147,-1.2446,-2.5501; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF78 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1104.2127688262 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0338618377 0.000000 1.431583 0.000000 1.434291 2.295143 0.000000 1.383749 2.317672 2.307337 0.000000 2.017790 3.165133 2.671075 2.559071 0.000000 2.719308 2.931148 3.059520 3.979713 2.359112 0.000000 4.260668 2.920773 4.503234 5.142681 5.842552 4.554113 0.000000 3.946424 3.345822 4.315323 5.230575 4.238948 2.026926 3.493043 0.000000 2.674209 2.625012 1.698169 3.697128 4.080358 3.472304 3.543564 3.987605 0.000000 3.794581 3.821616 3.594104 5.154017 3.702779 1.580160 4.600257 1.996275 3.353963 0.000000 4.175213 3.921082 3.141006 5.057187 5.622655 4.840834 3.837178 4.968600 1.555821 4.351200 0.000000 3.952066 2.965538 3.720364 5.038535 5.435525 4.015637 1.558502 3.242622 2.373850 3.675552 2.488969 0.000000 3.866338 3.824374 5.264111 3.905403 3.629461 4.174126 5.845074 4.759353 6.225177 5.682286 7.664398 6.373823 0.000000 2.670846 2.772985 3.955066 3.163266 2.366089 2.644847 5.007607 3.523014 4.880226 4.178920 6.361325 5.219765 1.554606 0.000000 4.241987 4.153113 3.380972 5.516010 4.905976 3.391451 4.282921 3.490852 2.241118 2.271628 2.480682 2.817421 7.192364 5.697944 0.000000 5.516484 5.414647 4.777875 6.847530 5.802672 3.960049 5.253133 3.758621 3.790847 2.433763 3.897390 3.895733 8.002851 6.503581 1.558172 0.000000 4.370710 3.152937 5.387396 4.979668 5.370599 4.421463 2.935522 3.478912 5.300697 5.204721 6.229069 4.094501 3.647979 3.465881 6.066651 6.845996 0.000000 4.084307 3.279549 5.265751 4.699404 4.495123 3.708088 4.068050 3.184793 5.555188 4.788603 6.749833 4.844913 2.409617 2.295305 6.168296 6.831858 1.562646 0.000000 4.387370 3.382757 5.110787 5.432534 4.987387 3.259804 3.005767 1.697498 4.818782 3.658505 5.741560 3.545781 4.240884 3.471514 4.842075 5.270053 2.003157 2.043846 0.000000 4.332104 3.270320 4.612999 5.527744 5.274025 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3.282788 4.014119 0.982882 3.462953 0.962612 1.859561 6.878483 5.535523 1.852209 3.347415 5.474432 5.897668 4.848431 3.574574 5.196333 4.095582 4.340221 3.988777 0.000000 4.422813 3.238549 4.451945 5.485168 5.841918 4.266850 0.973053 3.069458 3.277944 4.001413 3.451696 0.976909 6.245457 5.228200 3.539461 4.375791 3.507228 4.425964 2.981471 1.579952 3.620845 3.003042 4.944983 4.048128 2.828659 0.000000 3.528931 3.358233 4.851990 3.907593 3.323252 3.374122 5.209909 3.817278 5.651503 4.825538 7.072809 5.664641 0.961219 0.980595 6.415148 7.144409 3.122338 1.739712 3.370547 4.586867 4.933650 3.848283 2.777576 3.938476 6.233029 5.511419 0.000000 4.604492 4.625429 3.857585 5.924809 4.878410 3.175893 4.895072 3.340541 3.038484 1.774326 3.448057 3.540749 7.236095 5.711378 0.976017 0.961329 6.346115 6.252189 4.891052 3.827382 7.118396 5.826034 4.487604 2.738906 2.794613 4.116804 6.416535 0.000000 4.544780 3.498516 5.582425 5.265893 5.192765 4.063983 3.505326 3.040467 5.575205 4.869528 6.596441 4.449033 3.379781 3.163288 6.060983 6.666456 0.972558 0.985699 1.505505 2.920434 3.601618 3.028357 4.313847 4.106777 5.759813 3.865670 2.714575 6.190450 0.000000 4.479220 3.568745 4.924406 5.684278 5.055180 2.998563 2.949093 1.051222 4.402540 2.953202 5.201951 3.071262 4.998669 3.982998 4.032175 4.309348 2.913946 2.996479 1.035180 1.016154 4.724638 3.792395 4.186899 2.499022 4.294662 2.590794 4.081918 4.024070 2.535536 0.000000 4.013852 2.624708 4.768068 4.461061 5.628098 4.954034 1.952336 4.267148 4.444556 5.573355 5.106111 3.260981 4.699233 4.322425 5.711661 6.802376 1.951187 3.238652 3.269190 3.279053 0.962007 0.976108 4.720999 5.192711 4.572986 2.867814 4.318809 6.270203 2.863207 3.776572 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.192,1.9021,-.3221;-.5119,.6183,-.8688;1.2048,2.1122,-.5711;-.9346,2.8961,-.9346;-.3341,2.6616,1.5419;.452,.4655,1.8951;.0998,-2.0512,-1.8841;.3057,-1.5288,1.5635;2.0929,.7849,-1.1483;1.8233,-.3112,2.0101;3.1928,.2107,-2.0869;1.4892,-1.4903,-1.4551;-3.6222,1.1452,1.2932;-2.0721,1.0643,1.3798;3.3474,-.3446,.3259;4.0435,-1.1466,1.4661;-2.4792,-1.8181,-.5014;-2.7585,-1.0571,.8346;-1.0811,-2.2242,.8746;.3676,-2.3702,.1263;-2.1383,-1.2232,-3.0482;-1.4134,-.4191,-1.9228;-.4511,1.8068,1.1148;.8655,-.3638,2.2178;2.6217,-.0194,-1.3469;.8928,-2.2582,-1.3596;-2.8972,.5468,1.494;3.4436,-.4152,1.2946;-2.5001,-1.9332,.4641;-.0692,-2.362,1.0437;-1.6788,-1.3141,-2.208; 0.4817543 0.4414306 0.3628211 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99369935057 -1012.99369935 1 1.009879789538e+03 -4.610688905261e+03 1.483636509384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.897092 -0.457131 -0.395510 -0.328101 0.298239 0.371634 0.326958 0.487338 0.296949 0.416869 0.300603 0.367458 0.278877 0.371409 0.357889 0.277223 0.334035 0.414543 0.449232 0.422645 0.307620 0.292559 -0.778669 -0.729331 -0.655988 -0.636816 -0.671678 -0.647625 -0.673059 -0.643187 -0.652075 -0.00000 1.2357 -0.2299 -3.0137 3.2653 -64.2217 -93.5189 -75.4506 -7.3148 1.5537 8.7171 13.5087 -15.7885 2.2798 -7.3148 1.5537 8.7171 31.4536 21.8296 -66.5262 6.4270 -0.1896 -33.1453 -0.7555 4.6690 27.5957 -31.9858 -1363.6599 -1539.1301 -884.6292 -196.0984 -10.5099 -10.1885 74.3630 50.4522 32.9724 -522.9507 -354.2113 -388.0617 -10.2481 18.6816 19.6267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9936994 RMSD=4.274e-09 Dipole=-0.4132575,-1.1536854,-0.3855049 Quadrupole=10.393148,-4.8994203,-5.4937278,3.6400251,-3.3386864,9.3904491 PG=C01[X(B1F3H18O9)] 0 0.9416832844 -0.9428957402 1.4470796001 0 0.7608102366 -0.9313142049 0.0270158707 0 -0.2424608347 -1.5321035003 2.0019029207 0 2.0498404826 -1.6948647123 1.7953473692 0 1.2638595129 0.5280412077 2.7902190423 0 -0.3428207129 1.451054105 1.3300704719 0 -0.7935548907 -1.0598732667 -2.4424650925 0 -0.9752612452 1.87015059 -0.5495057012 0 -1.5468069563 -1.7828453339 0.9437965876 0 -1.9133570657 1.5425149515 1.1818945965 0 -2.7279409897 -2.6693822996 0.4543553529 0 -1.8717984372 -1.1491330037 -1.320702014 0 3.69692237 1.5060269996 0.2808887705 0 2.2381634721 1.2931742118 0.7743619489 0 -3.2275066199 -0.3013577711 0.9990384333 0 -4.2477861608 0.8762772511 1.0093479999 0 1.5842834768 0.6568367266 -2.5692658376 0 2.0633463371 1.6724977245 -1.4826224383 0 0.0625498995 1.7677183153 -1.8888921199 0 -1.2808222608 0.8346237916 -1.8191133121 0 1.6527733319 -1.9499125447 -2.9651899802 0 1.2397879952 -1.349244215 -1.5841013382 0 1.0590179808 0.458154759 1.8521974812 0 -1.0675224143 1.9486796412 0.8940905305 0 -2.3373854439 -1.7946417928 0.3599267565 0 -1.6327965214 -0.6720396244 -2.138999281 0 2.7845736192 1.7476713485 0.0987626945 0 -3.3994639438 0.5894303177 1.3589512042 0 1.5024577767 1.584345452 -2.2883737194 0 -0.9297424779 1.7612701315 -1.594082718 0 1.1470341997 -1.2446305152 -2.5501440791 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9417,-.9429,1.4471;.7608,-.9313,.027;-.2425,-1.5321,2.0019;2.0498,-1.6949,1.7953;1.2639,.528,2.7902;-.3428,1.4511,1.3301;-.7936,-1.0599,-2.4425;-.9753,1.8702,-.5495;-1.5468,-1.7828,.9438;-1.9134,1.5425,1.1819;-2.7279,-2.6694,.4544;-1.8718,-1.1491,-1.3207;3.6969,1.506,.2809;2.2382,1.2932,.7744;-3.2275,-.3014,.999;-4.2478,.8763,1.0093;1.5843,.6568,-2.5693;2.0633,1.6725,-1.4826;.0625,1.7677,-1.8889;-1.2808,.8346,-1.8191;1.6528,-1.9499,-2.9652;1.2398,-1.3492,-1.5841;1.059,.4582,1.8522;-1.0675,1.9487,.8941;-2.3374,-1.7946,.3599;-1.6328,-.672,-2.139;2.7846,1.7477,.0988;-3.3995,.5894,1.359;1.5025,1.5843,-2.2884;-.9297,1.7613,-1.5941;1.147,-1.2446,-2.5501; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF78 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1104.2127688262 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0338618377 0.000000 1.431583 0.000000 1.434291 2.295143 0.000000 1.383749 2.317672 2.307337 0.000000 2.017790 3.165133 2.671075 2.559071 0.000000 2.719308 2.931148 3.059520 3.979713 2.359112 0.000000 4.260668 2.920773 4.503234 5.142681 5.842552 4.554113 0.000000 3.946424 3.345822 4.315323 5.230575 4.238948 2.026926 3.493043 0.000000 2.674209 2.625012 1.698169 3.697128 4.080358 3.472304 3.543564 3.987605 0.000000 3.794581 3.821616 3.594104 5.154017 3.702779 1.580160 4.600257 1.996275 3.353963 0.000000 4.175213 3.921082 3.141006 5.057187 5.622655 4.840834 3.837178 4.968600 1.555821 4.351200 0.000000 3.952066 2.965538 3.720364 5.038535 5.435525 4.015637 1.558502 3.242622 2.373850 3.675552 2.488969 0.000000 3.866338 3.824374 5.264111 3.905403 3.629461 4.174126 5.845074 4.759353 6.225177 5.682286 7.664398 6.373823 0.000000 2.670846 2.772985 3.955066 3.163266 2.366089 2.644847 5.007607 3.523014 4.880226 4.178920 6.361325 5.219765 1.554606 0.000000 4.241987 4.153113 3.380972 5.516010 4.905976 3.391451 4.282921 3.490852 2.241118 2.271628 2.480682 2.817421 7.192364 5.697944 0.000000 5.516484 5.414647 4.777875 6.847530 5.802672 3.960049 5.253133 3.758621 3.790847 2.433763 3.897390 3.895733 8.002851 6.503581 1.558172 0.000000 4.370710 3.152937 5.387396 4.979668 5.370599 4.421463 2.935522 3.478912 5.300697 5.204721 6.229069 4.094501 3.647979 3.465881 6.066651 6.845996 0.000000 4.084307 3.279549 5.265751 4.699404 4.495123 3.708088 4.068050 3.184793 5.555188 4.788603 6.749833 4.844913 2.409617 2.295305 6.168296 6.831858 1.562646 0.000000 4.387370 3.382757 5.110787 5.432534 4.987387 3.259804 3.005767 1.697498 4.818782 3.658505 5.741560 3.545781 4.240884 3.471514 4.842075 5.270053 2.003157 2.043846 0.000000 4.332104 3.270320 4.612999 5.527744 5.274025 3.343231 2.053075 1.666609 3.815175 3.147580 4.420506 2.129074 5.444147 4.395412 3.608603 4.099366 2.967013 3.463917 1.637127 0.000000 4.581250 3.284271 5.332775 4.783872 6.278236 5.830800 2.655171 5.228286 5.054246 6.489426 5.603712 3.970919 5.163244 4.984430 6.499998 7.655123 2.637535 3.935535 4.184257 4.203941 0.000000 3.072791 1.731988 3.884575 3.492322 4.760195 4.340359 2.225985 4.042442 3.787267 5.094637 4.651983 3.129120 4.203364 3.679875 5.265681 6.464704 2.261324 3.133603 3.345780 3.343350 1.561655 0.000000 1.463158 2.313188 2.382727 2.370750 0.962667 1.795444 4.917373 3.449667 3.554940 3.234217 5.106516 4.608725 3.244316 1.802601 4.436106 5.389563 4.456985 3.688405 4.087011 4.369795 5.418354 3.886839 0.000000 3.564255 3.519799 3.744840 4.879101 3.323982 0.981276 4.501006 1.448671 3.762508 0.981446 4.927155 3.892121 4.824095 3.372178 3.120771 3.358185 4.549260 3.940480 3.009120 2.940764 6.123159 4.726671 2.767997 0.000000 3.558042 3.233416 2.674644 4.617157 4.926474 3.931159 3.282788 4.014119 0.982882 3.462953 0.962612 1.859561 6.878483 5.535523 1.852209 3.347415 5.474432 5.897668 4.848431 3.574574 5.196333 4.095582 4.340221 3.988777 0.000000 4.422813 3.238549 4.451945 5.485168 5.841918 4.266850 0.973053 3.069458 3.277944 4.001413 3.451696 0.976909 6.245457 5.228200 3.539461 4.375791 3.507228 4.425964 2.981471 1.579952 3.620845 3.003042 4.944983 4.048128 2.828659 0.000000 3.528931 3.358233 4.851990 3.907593 3.323252 3.374122 5.209909 3.817278 5.651503 4.825538 7.072809 5.664641 0.961219 0.980595 6.415148 7.144409 3.122338 1.739712 3.370547 4.586867 4.933650 3.848283 2.777576 3.938476 6.233029 5.511419 0.000000 4.604492 4.625429 3.857585 5.924809 4.878410 3.175893 4.895072 3.340541 3.038484 1.774326 3.448057 3.540749 7.236095 5.711378 0.976017 0.961329 6.346115 6.252189 4.891052 3.827382 7.118396 5.826034 4.487604 2.738906 2.794613 4.116804 6.416535 0.000000 4.544780 3.498516 5.582425 5.265893 5.192765 4.063983 3.505326 3.040467 5.575205 4.869528 6.596441 4.449033 3.379781 3.163288 6.060983 6.666456 0.972558 0.985699 1.505505 2.920434 3.601618 3.028357 4.313847 4.106777 5.759813 3.865670 2.714575 6.190450 0.000000 4.479220 3.568745 4.924406 5.684278 5.055180 2.998563 2.949093 1.051222 4.402540 2.953202 5.201951 3.071262 4.998669 3.982998 4.032175 4.309348 2.913946 2.996479 1.035180 1.016154 4.724638 3.792395 4.186899 2.499022 4.294662 2.590794 4.081918 4.024070 2.535536 0.000000 4.013852 2.624708 4.768068 4.461061 5.628098 4.954034 1.952336 4.267148 4.444556 5.573355 5.106111 3.260981 4.699233 4.322425 5.711661 6.802376 1.951187 3.238652 3.269190 3.279053 0.962007 0.976108 4.720999 5.192711 4.572986 2.867814 4.318809 6.270203 2.863207 3.776572 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.192,1.9021,-.3221;-.5119,.6183,-.8688;1.2048,2.1122,-.5711;-.9346,2.8961,-.9346;-.3341,2.6616,1.5419;.452,.4655,1.8951;.0998,-2.0512,-1.8841;.3057,-1.5288,1.5635;2.0929,.7849,-1.1483;1.8233,-.3112,2.0101;3.1928,.2107,-2.0869;1.4892,-1.4903,-1.4551;-3.6222,1.1452,1.2932;-2.0721,1.0643,1.3798;3.3474,-.3446,.3259;4.0435,-1.1466,1.4661;-2.4792,-1.8181,-.5014;-2.7585,-1.0571,.8346;-1.0811,-2.2242,.8746;.3676,-2.3702,.1263;-2.1383,-1.2232,-3.0482;-1.4134,-.4191,-1.9228;-.4511,1.8068,1.1148;.8655,-.3638,2.2178;2.6217,-.0194,-1.3469;.8928,-2.2582,-1.3596;-2.8972,.5468,1.494;3.4436,-.4152,1.2946;-2.5001,-1.9332,.4641;-.0692,-2.362,1.0437;-1.6788,-1.3141,-2.208; 0.4817543 0.4414306 0.3628211 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99369935057 -1012.99369935 1 1.009879789538e+03 -4.610688905261e+03 1.483636509384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4989S Wed Mar 13 19:18:11 2024 -24.65112 -24.64555 -24.63010 -19.17393 -19.16522 -19.16368 -19.14377 -19.14080 -19.13485 -19.13447 -19.13345 -19.13243 -6.85636 -1.19983 -1.15890 -1.15019 -1.08180 -1.05500 -1.05268 -1.03568 -1.03156 -1.02745 -1.02470 -1.01395 -1.01134 -0.59870 -0.58178 -0.58032 -0.57577 -0.56612 -0.56031 -0.55451 -0.55267 -0.54786 -0.54411 -0.52570 -0.50125 -0.49708 -0.45272 -0.44839 -0.44346 -0.43368 -0.42583 -0.42178 -0.41383 -0.40977 -0.40519 -0.39839 -0.39592 -0.38660 -0.38484 -0.36875 -0.36144 -0.36008 -0.35692 -0.34266 -0.33861 -0.33455 -0.33056 -0.32960 -0.32712 -0.02206 -0.00252 0.00215 0.02610 0.03584 0.04839 0.06488 0.07156 0.07909 0.09033 0.09788 0.10928 0.11218 0.11780 0.12150 0.12628 0.13401 0.13999 0.14920 0.15173 0.15372 0.15574 0.16860 0.16999 0.17702 0.18497 0.18678 0.19501 0.20130 0.20560 0.20967 0.21607 0.21791 0.22603 0.22772 0.23324 0.24011 0.24268 0.24650 0.25032 0.25509 0.26094 0.26862 0.27229 0.27468 0.28004 0.28712 0.29119 0.29806 0.30403 0.30771 0.31176 0.31391 0.32227 0.33140 0.34253 0.34627 0.35185 0.36099 0.37562 0.38047 0.38346 0.38624 0.40814 0.42427 0.42825 0.43858 0.45204 0.46552 0.47357 0.48151 0.48460 0.49991 0.51777 0.52301 0.52615 0.53516 0.54201 0.54549 0.55318 0.56260 0.57303 0.57796 0.58637 0.59503 0.60853 0.61627 0.61719 0.62731 0.63262 0.64327 0.64761 0.66993 0.68856 0.69329 0.79335 0.92709 0.92996 0.94388 0.96138 0.97156 0.97397 0.98166 0.99169 1.00167 1.01150 1.01187 1.02203 1.02966 1.03293 1.03507 1.04438 1.05108 1.05757 1.06711 1.07167 1.08103 1.09389 1.09905 1.11403 1.11711 1.13790 1.14572 1.17249 1.19809 1.20754 1.22895 1.24161 1.25107 1.26591 1.27261 1.29821 1.30561 1.31510 1.32085 1.32951 1.34208 1.35746 1.37036 1.37366 1.38116 1.38481 1.39348 1.40013 1.40884 1.41484 1.42368 1.43399 1.44320 1.45560 1.46147 1.46738 1.49060 1.49479 1.50836 1.52476 1.52511 1.54088 1.55621 1.55818 1.58243 1.58806 1.59453 1.60886 1.61609 1.62539 1.63975 1.66271 1.68310 1.70270 1.71619 1.73054 1.73191 1.74138 1.75629 1.77580 1.78164 1.80027 1.80983 1.83493 1.87630 1.93882 1.99709 2.00139 2.00970 2.01873 2.04185 2.07260 2.13850 2.16088 2.17422 2.19723 2.21072 2.24692 2.24818 2.28331 2.28802 2.29613 2.31371 2.32037 2.36358 2.39623 2.39946 2.44145 2.45325 2.46262 2.47240 2.49242 2.50628 2.52852 2.62250 2.65859 2.66609 2.67346 2.68783 2.70536 2.72352 2.74532 2.77080 2.78112 2.79324 2.82584 2.86114 2.93746 3.05355 3.06054 3.06672 3.09462 3.10628 3.11241 3.11560 3.13126 3.13454 3.13756 3.15428 3.15872 3.16364 3.18370 3.19358 3.21897 3.23749 3.27745 3.29551 3.29728 3.30022 3.30432 3.30926 3.31716 3.32391 3.34103 3.50155 3.54534 3.67189 3.68189 3.69451 3.70444 3.71602 3.72607 3.75947 3.79044 3.80150 3.81217 3.82663 3.83894 3.85011 3.85880 3.87396 3.87898 3.88856 3.89559 3.89992 3.90879 3.92497 3.93291 3.93607 3.93945 3.97452 3.99431 4.09575 4.22881 4.25029 4.37050 4.65427 4.71632 4.96343 4.96903 4.98201 4.98744 5.00201 5.01342 5.02515 5.13079 5.19104 5.32695 5.35004 5.36485 5.38299 5.38721 5.40566 5.44111 5.47650 5.56391 5.62813 5.63624 5.65319 5.66942 5.68161 5.71596 5.72086 5.74372 5.80917 6.32909 6.36543 6.39138 6.40859 6.46058 6.49572 6.55046 6.64711 6.72203 14.57969 49.85640 49.87926 49.89016 49.89143 49.90035 49.92445 49.94606 49.95904 49.97135 66.84315 66.84623 66.86048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.897092 -0.457131 -0.395510 -0.328101 0.298239 0.371634 0.326958 0.487338 0.296949 0.416869 0.300603 0.367458 0.278877 0.371409 0.357889 0.277223 0.334035 0.414543 0.449232 0.422645 0.307620 0.292559 -0.778669 -0.729331 -0.655988 -0.636816 -0.671678 -0.647625 -0.673059 -0.643187 -0.652075 -0.00000 1.2357 -0.2299 -3.0137 3.2653 -64.2217 -93.5189 -75.4506 -7.3148 1.5537 8.7171 13.5087 -15.7885 2.2798 -7.3148 1.5537 8.7171 31.4536 21.8296 -66.5262 6.4270 -0.1896 -33.1453 -0.7555 4.6690 27.5957 -31.9858 -1363.6599 -1539.1301 -884.6292 -196.0984 -10.5099 -10.1885 74.3630 50.4522 32.9724 -522.9507 -354.2113 -388.0617 -10.2481 18.6816 19.6267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9936994 RMSD=4.274e-09 Dipole=-0.4132575,-1.1536854,-0.3855049 Quadrupole=10.393148,-4.8994203,-5.4937278,3.6400251,-3.3386864,9.3904491 PG=C01 [X(B1F3H18O9)] 0 0.9416832844 -0.9428957402 1.4470796001 0 0.7608102366 -0.9313142049 0.0270158707 0 -0.2424608347 -1.5321035003 2.0019029207 0 2.0498404826 -1.6948647123 1.7953473692 0 1.2638595129 0.5280412077 2.7902190423 0 -0.3428207129 1.451054105 1.3300704719 0 -0.7935548907 -1.0598732667 -2.4424650925 0 -0.9752612452 1.87015059 -0.5495057012 0 -1.5468069563 -1.7828453339 0.9437965876 0 -1.9133570657 1.5425149515 1.1818945965 0 -2.7279409897 -2.6693822996 0.4543553529 0 -1.8717984372 -1.1491330037 -1.320702014 0 3.69692237 1.5060269996 0.2808887705 0 2.2381634721 1.2931742118 0.7743619489 0 -3.2275066199 -0.3013577711 0.9990384333 0 -4.2477861608 0.8762772511 1.0093479999 0 1.5842834768 0.6568367266 -2.5692658376 0 2.0633463371 1.6724977245 -1.4826224383 0 0.0625498995 1.7677183153 -1.8888921199 0 -1.2808222608 0.8346237916 -1.8191133121 0 1.6527733319 -1.9499125447 -2.9651899802 0 1.2397879952 -1.349244215 -1.5841013382 0 1.0590179808 0.458154759 1.8521974812 0 -1.0675224143 1.9486796412 0.8940905305 0 -2.3373854439 -1.7946417928 0.3599267565 0 -1.6327965214 -0.6720396244 -2.138999281 0 2.7845736192 1.7476713485 0.0987626945 0 -3.3994639438 0.5894303177 1.3589512042 0 1.5024577767 1.584345452 -2.2883737194 0 -0.9297424779 1.7612701315 -1.594082718 0 1.1470341997 -1.2446305152 -2.5501440791 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9417,-.9429,1.4471;.7608,-.9313,.027;-.2425,-1.5321,2.0019;2.0498,-1.6949,1.7953;1.2639,.528,2.7902;-.3428,1.4511,1.3301;-.7936,-1.0599,-2.4425;-.9753,1.8702,-.5495;-1.5468,-1.7828,.9438;-1.9134,1.5425,1.1819;-2.7279,-2.6694,.4544;-1.8718,-1.1491,-1.3207;3.6969,1.506,.2809;2.2382,1.2932,.7744;-3.2275,-.3014,.999;-4.2478,.8763,1.0093;1.5843,.6568,-2.5693;2.0633,1.6725,-1.4826;.0625,1.7677,-1.8889;-1.2808,.8346,-1.8191;1.6528,-1.9499,-2.9652;1.2398,-1.3492,-1.5841;1.059,.4582,1.8522;-1.0675,1.9487,.8941;-2.3374,-1.7946,.3599;-1.6328,-.672,-2.139;2.7846,1.7477,.0988;-3.3995,.5894,1.359;1.5025,1.5843,-2.2884;-.9297,1.7613,-1.5941;1.147,-1.2446,-2.5501; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF78 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1104.2127688262 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0338618377 0.000000 1.431583 0.000000 1.434291 2.295143 0.000000 1.383749 2.317672 2.307337 0.000000 2.017790 3.165133 2.671075 2.559071 0.000000 2.719308 2.931148 3.059520 3.979713 2.359112 0.000000 4.260668 2.920773 4.503234 5.142681 5.842552 4.554113 0.000000 3.946424 3.345822 4.315323 5.230575 4.238948 2.026926 3.493043 0.000000 2.674209 2.625012 1.698169 3.697128 4.080358 3.472304 3.543564 3.987605 0.000000 3.794581 3.821616 3.594104 5.154017 3.702779 1.580160 4.600257 1.996275 3.353963 0.000000 4.175213 3.921082 3.141006 5.057187 5.622655 4.840834 3.837178 4.968600 1.555821 4.351200 0.000000 3.952066 2.965538 3.720364 5.038535 5.435525 4.015637 1.558502 3.242622 2.373850 3.675552 2.488969 0.000000 3.866338 3.824374 5.264111 3.905403 3.629461 4.174126 5.845074 4.759353 6.225177 5.682286 7.664398 6.373823 0.000000 2.670846 2.772985 3.955066 3.163266 2.366089 2.644847 5.007607 3.523014 4.880226 4.178920 6.361325 5.219765 1.554606 0.000000 4.241987 4.153113 3.380972 5.516010 4.905976 3.391451 4.282921 3.490852 2.241118 2.271628 2.480682 2.817421 7.192364 5.697944 0.000000 5.516484 5.414647 4.777875 6.847530 5.802672 3.960049 5.253133 3.758621 3.790847 2.433763 3.897390 3.895733 8.002851 6.503581 1.558172 0.000000 4.370710 3.152937 5.387396 4.979668 5.370599 4.421463 2.935522 3.478912 5.300697 5.204721 6.229069 4.094501 3.647979 3.465881 6.066651 6.845996 0.000000 4.084307 3.279549 5.265751 4.699404 4.495123 3.708088 4.068050 3.184793 5.555188 4.788603 6.749833 4.844913 2.409617 2.295305 6.168296 6.831858 1.562646 0.000000 4.387370 3.382757 5.110787 5.432534 4.987387 3.259804 3.005767 1.697498 4.818782 3.658505 5.741560 3.545781 4.240884 3.471514 4.842075 5.270053 2.003157 2.043846 0.000000 4.332104 3.270320 4.612999 5.527744 5.274025 3.343231 2.053075 1.666609 3.815175 3.147580 4.420506 2.129074 5.444147 4.395412 3.608603 4.099366 2.967013 3.463917 1.637127 0.000000 4.581250 3.284271 5.332775 4.783872 6.278236 5.830800 2.655171 5.228286 5.054246 6.489426 5.603712 3.970919 5.163244 4.984430 6.499998 7.655123 2.637535 3.935535 4.184257 4.203941 0.000000 3.072791 1.731988 3.884575 3.492322 4.760195 4.340359 2.225985 4.042442 3.787267 5.094637 4.651983 3.129120 4.203364 3.679875 5.265681 6.464704 2.261324 3.133603 3.345780 3.343350 1.561655 0.000000 1.463158 2.313188 2.382727 2.370750 0.962667 1.795444 4.917373 3.449667 3.554940 3.234217 5.106516 4.608725 3.244316 1.802601 4.436106 5.389563 4.456985 3.688405 4.087011 4.369795 5.418354 3.886839 0.000000 3.564255 3.519799 3.744840 4.879101 3.323982 0.981276 4.501006 1.448671 3.762508 0.981446 4.927155 3.892121 4.824095 3.372178 3.120771 3.358185 4.549260 3.940480 3.009120 2.940764 6.123159 4.726671 2.767997 0.000000 3.558042 3.233416 2.674644 4.617157 4.926474 3.931159 3.282788 4.014119 0.982882 3.462953 0.962612 1.859561 6.878483 5.535523 1.852209 3.347415 5.474432 5.897668 4.848431 3.574574 5.196333 4.095582 4.340221 3.988777 0.000000 4.422813 3.238549 4.451945 5.485168 5.841918 4.266850 0.973053 3.069458 3.277944 4.001413 3.451696 0.976909 6.245457 5.228200 3.539461 4.375791 3.507228 4.425964 2.981471 1.579952 3.620845 3.003042 4.944983 4.048128 2.828659 0.000000 3.528931 3.358233 4.851990 3.907593 3.323252 3.374122 5.209909 3.817278 5.651503 4.825538 7.072809 5.664641 0.961219 0.980595 6.415148 7.144409 3.122338 1.739712 3.370547 4.586867 4.933650 3.848283 2.777576 3.938476 6.233029 5.511419 0.000000 4.604492 4.625429 3.857585 5.924809 4.878410 3.175893 4.895072 3.340541 3.038484 1.774326 3.448057 3.540749 7.236095 5.711378 0.976017 0.961329 6.346115 6.252189 4.891052 3.827382 7.118396 5.826034 4.487604 2.738906 2.794613 4.116804 6.416535 0.000000 4.544780 3.498516 5.582425 5.265893 5.192765 4.063983 3.505326 3.040467 5.575205 4.869528 6.596441 4.449033 3.379781 3.163288 6.060983 6.666456 0.972558 0.985699 1.505505 2.920434 3.601618 3.028357 4.313847 4.106777 5.759813 3.865670 2.714575 6.190450 0.000000 4.479220 3.568745 4.924406 5.684278 5.055180 2.998563 2.949093 1.051222 4.402540 2.953202 5.201951 3.071262 4.998669 3.982998 4.032175 4.309348 2.913946 2.996479 1.035180 1.016154 4.724638 3.792395 4.186899 2.499022 4.294662 2.590794 4.081918 4.024070 2.535536 0.000000 4.013852 2.624708 4.768068 4.461061 5.628098 4.954034 1.952336 4.267148 4.444556 5.573355 5.106111 3.260981 4.699233 4.322425 5.711661 6.802376 1.951187 3.238652 3.269190 3.279053 0.962007 0.976108 4.720999 5.192711 4.572986 2.867814 4.318809 6.270203 2.863207 3.776572 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.192,1.9021,-.3221;-.5119,.6183,-.8688;1.2048,2.1122,-.5711;-.9346,2.8961,-.9346;-.3341,2.6616,1.5419;.452,.4655,1.8951;.0998,-2.0512,-1.8841;.3057,-1.5288,1.5635;2.0929,.7849,-1.1483;1.8233,-.3112,2.0101;3.1928,.2107,-2.0869;1.4892,-1.4903,-1.4551;-3.6222,1.1452,1.2932;-2.0721,1.0643,1.3798;3.3474,-.3446,.3259;4.0435,-1.1466,1.4661;-2.4792,-1.8181,-.5014;-2.7585,-1.0571,.8346;-1.0811,-2.2242,.8746;.3676,-2.3702,.1263;-2.1383,-1.2232,-3.0482;-1.4134,-.4191,-1.9228;-.4511,1.8068,1.1148;.8655,-.3638,2.2178;2.6217,-.0194,-1.3469;.8928,-2.2582,-1.3596;-2.8972,.5468,1.494;3.4436,-.4152,1.2946;-2.5001,-1.9332,.4641;-.0692,-2.362,1.0437;-1.6788,-1.3141,-2.208; 0.4817543 0.4414306 0.3628211 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.41D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 729 730 730 730 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00103948010 -1013.04342877495 -0.042389294848 -1013.04364697494 -0.000218199993 -1013.04394164852 -0.000294673574 -1013.04396039154 -0.000018743027 -1013.04396173583 -0.000001344286 -1013.04396184992 -0.000000114092 -1013.04396186686 -0.000000016940 -1013.04396186700 -0.000000000137 -1013.04396186705 -0.000000000056 -1013.04396187 10 1.009729596440e+03 -4.610933935516e+03 1.483981470220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT5834S Wed Mar 13 19:30:24 2024 -24.64676 -24.64212 -24.62655 -19.17335 -19.16241 -19.16113 -19.14288 -19.14009 -19.13334 -19.13325 -19.13193 -19.13117 -6.84415 -1.19399 -1.15390 -1.14515 -1.08013 -1.05151 -1.04913 -1.03349 -1.02936 -1.02503 -1.02227 -1.01208 -1.00806 -0.59387 -0.57911 -0.57763 -0.57422 -0.56208 -0.55787 -0.55225 -0.55047 -0.54591 -0.54215 -0.52107 -0.49646 -0.49210 -0.45108 -0.44750 -0.44134 -0.43170 -0.42407 -0.42065 -0.41249 -0.40679 -0.40382 -0.39749 -0.39471 -0.38483 -0.38313 -0.36617 -0.35902 -0.35800 -0.35513 -0.34243 -0.33857 -0.33468 -0.33054 -0.32829 -0.32619 -0.02094 -0.00188 0.00245 0.02599 0.03535 0.04822 0.06413 0.07053 0.07811 0.08928 0.09762 0.10811 0.11134 0.11714 0.11897 0.12557 0.13234 0.13837 0.14789 0.15088 0.15277 0.15489 0.16514 0.16790 0.17474 0.18100 0.18360 0.19282 0.19643 0.20184 0.20621 0.21154 0.21470 0.21973 0.22362 0.22842 0.23237 0.23799 0.24068 0.24465 0.25205 0.25741 0.26285 0.26536 0.26902 0.27435 0.27795 0.28596 0.29345 0.29470 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3.22166 3.23045 3.24523 3.25353 3.27274 3.28654 3.29970 3.31638 3.32303 3.34275 3.35324 3.36304 3.36781 3.38324 3.38964 3.39999 3.40724 3.41872 3.42362 3.43167 3.44629 3.45318 3.46652 3.47350 3.48394 3.48622 3.50707 3.50850 3.51694 3.52321 3.52991 3.53576 3.54851 3.57164 3.57495 3.58870 3.61188 3.63580 3.64415 3.76537 3.79021 3.80089 3.81422 3.84617 3.84817 3.88906 3.90391 3.96183 3.97562 3.99614 4.00989 4.01323 4.02432 4.05903 4.09073 4.09991 4.10440 4.12248 4.14300 4.15233 4.16550 4.18276 4.19904 4.21150 4.25041 4.26518 4.29779 4.30304 4.31564 4.32473 4.33348 4.34002 4.36608 4.37425 4.41070 4.42430 4.44166 4.60800 4.61877 4.62651 4.63083 4.65083 4.66498 4.67647 4.69102 4.69175 4.70055 4.70666 4.71292 4.73069 4.74296 4.75610 4.77401 4.79058 4.81537 4.81934 4.83088 4.84407 4.86758 4.87557 4.88711 4.91770 4.92368 4.92795 4.94364 4.95329 4.97916 5.00740 5.03024 5.04082 5.04771 5.06865 5.08049 5.08220 5.08873 5.10183 5.11501 5.12355 5.13463 5.14479 5.15517 5.16218 5.18007 5.18738 5.19885 5.20594 5.21233 5.22897 5.23708 5.24001 5.25980 5.27106 5.28093 5.29665 5.29819 5.32131 5.32532 5.33664 5.35088 5.36912 5.37792 5.38936 5.39561 5.40209 5.40880 5.41613 5.43003 5.43635 5.44771 5.45171 5.47366 5.48918 5.49407 5.50089 5.51045 5.52611 5.53115 5.55384 5.55832 5.57337 5.58301 5.58609 5.59399 5.60111 5.61022 5.61662 5.62607 5.65027 5.65951 5.68301 5.69090 5.71859 5.72437 5.74527 5.74933 5.76579 5.77572 5.79305 5.80704 5.80886 5.83366 5.86653 5.89889 5.92359 5.93233 5.95927 6.14018 6.40644 6.47481 6.50826 6.54594 6.57608 6.60945 6.65303 6.65754 6.66765 6.67506 6.69132 6.70924 6.72052 6.73868 6.75935 6.77563 6.85645 6.88493 6.90339 6.93519 6.95808 6.96579 6.97207 6.97969 6.98451 6.99812 7.00450 7.00889 7.01050 7.01822 7.02524 7.04167 7.05863 7.09923 7.12026 7.12468 7.14305 7.14908 7.20712 7.27408 7.35173 7.39326 7.40460 7.46350 7.47524 7.67328 8.03235 8.12276 14.32376 14.35160 14.35452 14.36902 14.38473 14.39003 14.40323 14.40506 14.40738 14.41322 14.41679 14.42445 14.43089 14.43226 14.43437 14.44023 14.44783 14.45304 14.45701 14.46511 14.47332 14.48449 14.49191 14.49948 14.51699 14.53170 14.58851 14.64676 14.66147 14.66280 14.66350 14.67301 14.68804 14.69298 14.70361 14.81270 14.88091 14.98726 15.03350 15.03941 15.04044 15.04978 15.05745 15.05863 15.07630 16.03714 19.35328 19.36385 19.37749 19.38481 19.38644 19.40016 19.43072 19.45468 19.47595 19.49786 19.54197 19.54908 19.61093 19.62780 19.75155 49.97939 49.99264 50.01322 50.02235 50.03888 50.05993 50.06890 50.07361 50.17110 67.00589 67.07771 67.10791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.119102 -0.457859 -0.418110 -0.392040 0.256648 0.436202 0.311274 0.610383 0.347099 0.412260 0.264977 0.379283 0.233369 0.435385 0.388638 0.235271 0.313635 0.439776 0.543983 0.496106 0.269663 0.355010 -0.950587 -0.812051 -0.653090 -0.669268 -0.677220 -0.635719 -0.722435 -0.811565 -0.648120 -0.00000 1.2117 -0.5676 -2.6823 2.9975 -64.0886 -92.0374 -74.7762 -6.6541 1.4663 8.4905 12.8788 -15.0700 2.1912 -6.6541 1.4663 8.4905 29.9789 18.1343 -63.0940 6.1401 -1.1787 -30.9865 -0.6260 3.4892 26.9307 -30.6931 -1366.3069 -1520.2582 -880.0405 -187.0846 -10.7392 -7.1658 72.1966 50.4031 31.3356 -518.1675 -350.5310 -384.4308 -9.9295 17.7327 20.3386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0439619 RMSD=2.313e-09 Dipole=-0.4644809,-0.986339,-0.4496428 Quadrupole=9.7275026,-4.708178,-5.0193246,3.5878125,-3.322551,8.9744206 PG=C01 [X(B1F3H18O9)] 0 0.9416832844 -0.9428957402 1.4470796001 0 0.7608102366 -0.9313142049 0.0270158707 0 -0.2424608347 -1.5321035003 2.0019029207 0 2.0498404826 -1.6948647123 1.7953473692 0 1.2638595129 0.5280412077 2.7902190423 0 -0.3428207129 1.451054105 1.3300704719 0 -0.7935548907 -1.0598732667 -2.4424650925 0 -0.9752612452 1.87015059 -0.5495057012 0 -1.5468069563 -1.7828453339 0.9437965876 0 -1.9133570657 1.5425149515 1.1818945965 0 -2.7279409897 -2.6693822996 0.4543553529 0 -1.8717984372 -1.1491330037 -1.320702014 0 3.69692237 1.5060269996 0.2808887705 0 2.2381634721 1.2931742118 0.7743619489 0 -3.2275066199 -0.3013577711 0.9990384333 0 -4.2477861608 0.8762772511 1.0093479999 0 1.5842834768 0.6568367266 -2.5692658376 0 2.0633463371 1.6724977245 -1.4826224383 0 0.0625498995 1.7677183153 -1.8888921199 0 -1.2808222608 0.8346237916 -1.8191133121 0 1.6527733319 -1.9499125447 -2.9651899802 0 1.2397879952 -1.349244215 -1.5841013382 0 1.0590179808 0.458154759 1.8521974812 0 -1.0675224143 1.9486796412 0.8940905305 0 -2.3373854439 -1.7946417928 0.3599267565 0 -1.6327965214 -0.6720396244 -2.138999281 0 2.7845736192 1.7476713485 0.0987626945 0 -3.3994639438 0.5894303177 1.3589512042 0 1.5024577767 1.584345452 -2.2883737194 0 -0.9297424779 1.7612701315 -1.594082718 0 1.1470341997 -1.2446305152 -2.5501440791