Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 8h2O-BF3/ CONF176 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7793,-1.8123,-.0436;1.402,-.7248,-.6815;-.3599,-2.1855,-.7437;1.6838,-2.862,.0338;.3855,-1.4235,1.3452;.8848,-.5992,1.7688;-.628,-1.3289,1.5385;.3487,.8472,-3.5361;-1.5945,.6884,-2.1899;-2.0493,-1.112,1.8685;-2.2216,-.2189,1.4752;1.4886,.5495,2.3594;1.017,1.3334,1.9463;-2.5672,-1.7271,1.3372;2.3995,.6031,2.0484;.1118,.9925,-2.6138;.5408,.2753,-2.127;-2.4852,.5007,-1.8302;-2.5104,-.4584,-1.7502;.1894,2.5279,1.2524;.647,2.6766,.3975;-.6726,2.1311,1.0214;1.5652,2.8712,-1.1141;2.3435,2.3422,-.9118;1.0539,2.3083,-1.7237;-2.2532,1.2729,.7075;-2.368,1.0301,-.2478;-3.0265,1.7972,.9411; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084079/Gau-18856.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084079/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF17 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF176 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 16 16 18 18 20 20 21 22 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 26 13 15 20 17 25 19 27 21 22 23 26 24 25 27 28 1.4062 1.3883 1.3878 1.495 1.0527 1.0361 1.4258 1.4752 0.9634 1.7843 0.9787 0.9909 0.9638 1.678 1.0038 0.9641 1.6104 0.9672 1.8469 0.9628 1.6727 0.981 0.9767 1.7793 1.8257 0.9626 0.9746 0.9923 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 9 9 19 13 13 21 21 21 24 11 11 11 22 22 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 25 17 25 25 19 27 27 21 22 22 24 25 25 22 27 28 27 28 28 110.0302 108.767 109.6891 111.0758 108.7939 108.4593 116.9084 117.0504 108.5019 102.1922 107.4887 105.2498 105.0551 108.1372 105.5281 115.9078 105.1256 116.3245 100.2656 119.6531 93.4134 104.2082 102.8919 103.794 104.376 104.7238 105.4942 100.2877 101.3886 103.7838 108.8402 103.0158 112.8441 112.3715 113.42 105.8888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 10 12 20 20 16 18 5 5 16 10 12 20 20 16 18 6 7 9 11 13 21 22 25 27 6 7 9 11 13 21 22 25 27 12 10 18 26 20 23 26 23 26 12 10 18 26 20 23 26 23 26 2 3 1 1 2 1 1 5 1 2 3 1 1 2 1 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.4125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.1936 173.5156 170.7204 178.0106 177.632 177.2246 168.741 175.2447 176.8667 182.4315 175.1273 182.4551 176.9941 183.1492 175.4345 178.6614 181.4624 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 9 9 17 17 9 9 9 19 19 19 13 13 22 22 13 13 13 21 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 22 27 28 22 27 28 21 22 21 22 19 27 19 27 19 27 21 24 21 24 21 24 11 22 28 11 22 28 24 25 24 25 11 27 28 11 27 28 -20.6838 110.5192 -141.0848 -9.8818 97.9808 -130.8162 -77.6506 33.067 56.5666 167.2842 78.5229 -33.9155 -55.6651 -168.1035 -37.5377 80.3721 -164.8742 -147.9558 -30.046 84.7077 -84.0472 26.1801 29.7662 139.9935 78.4138 -175.2205 -33.7985 72.5672 -132.1348 -25.7691 179.0559 -79.346 28.0057 129.6039 -73.659 27.9391 -107.1149 8.2473 134.3302 0.6413 116.0034 -117.9136 -12.0578 94.1259 -121.5909 -15.4072 9.2021 -103.7333 134.8275 118.558 5.6226 -115.8166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 941.1810623079 28 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= 360 RedAO= T EigKep= 1.46D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 37 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00121 0.00212 0.00282 0.00322 0.00380 0.00569 0.00622 0.00745 0.00919 0.01064 0.01132 0.01367 0.01395 0.01806 0.02128 0.02338 0.02528 0.02777 0.03441 0.03628 0.03885 0.04007 0.04327 0.04561 0.04717 0.04779 0.04968 0.05244 0.05623 0.05967 0.06089 0.06124 0.06309 0.06550 0.06830 0.07207 0.07604 0.07756 0.08133 0.08339 0.08929 0.09102 0.09606 0.09950 0.10388 0.11371 0.11923 0.12133 0.12596 0.12970 0.13469 0.14583 0.21269 0.23170 0.25260 0.28495 0.35807 0.37697 0.39747 0.40659 0.46290 0.47369 0.47830 0.48695 0.49198 0.49757 0.50763 0.52258 0.53924 0.54428 0.54701 0.54797 0.54852 0.54944 0.55073 0.59936 1.61581 -5.35901808e-08 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 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 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 2.67375 2.66294 2.63833 2.82013 1.95451 1.94317 2.83081 2.86878 1.82520 3.48579 1.84968 1.86791 1.82549 3.27216 1.88348 1.82583 3.18341 1.83767 3.38428 1.83360 3.26521 1.85610 1.85162 3.40146 3.43218 1.82384 1.85431 1.87105 1.82419 1.92615 1.91089 1.89724 1.92024 1.89716 1.91191 2.02524 2.03968 1.89071 1.82918 1.91507 1.84750 1.85224 1.89973 1.84405 2.02619 1.84407 2.03818 1.65353 1.93343 1.92391 1.80227 1.83434 1.77666 1.82490 1.86655 1.83502 1.91145 1.75716 1.83422 1.81556 1.74744 2.05243 1.89530 2.06590 1.85754 3.19016 3.21834 2.90300 2.97386 3.12548 3.07516 3.07013 3.05902 2.97505 3.10350 3.17872 3.09946 3.23172 3.08662 3.15303 3.12076 3.25526 3.16496 -0.17934 2.08574 -2.27649 -0.01141 1.90802 -2.11009 -1.31581 0.67269 1.00563 2.99412 1.57477 -0.40746 -0.75354 -2.73577 -0.86052 1.07762 3.09369 -2.85633 -0.91819 1.09788 -1.71183 0.22577 0.30211 2.23971 1.64849 -2.82982 -0.23595 1.56892 -2.18819 -0.38331 -3.09137 -1.11491 0.82561 2.80207 -0.95940 1.01706 -2.07479 -0.21927 2.07095 -0.22040 1.63512 -2.35784 -0.84267 1.07325 -2.78848 -0.87256 0.43011 -1.40774 2.74525 2.34832 0.51046 -1.61973 0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00006 -0.00003 -0.00000 -0.00004 -0.00002 0.00018 0.00002 0.00000 0.00044 -0.00002 0.00000 -0.00001 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00014 0.00000 0.00012 -0.00001 -0.00002 0.00013 0.00015 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00003 0.00001 -0.00000 0.00002 0.00013 -0.00002 0.00009 0.00007 0.00004 -0.00023 0.00003 -0.00002 0.00001 -0.00004 0.00019 -0.00010 -0.00015 0.00002 -0.00002 0.00011 -0.00012 -0.00008 0.00015 0.00001 -0.00044 -0.00013 -0.00003 -0.00034 0.00024 0.00018 -0.00010 0.00008 -0.00004 -0.00010 0.00011 -0.00013 0.00001 0.00007 -0.00005 0.00015 0.00003 -0.00007 0.00002 0.00016 0.00006 -0.00000 0.00002 0.00000 -0.00013 -0.00022 -0.00021 -0.00003 0.00009 -0.00004 0.00008 0.00000 0.00012 0.00034 0.00048 0.00040 0.00054 0.00013 0.00028 -0.00004 0.00011 -0.00028 -0.00040 -0.00021 -0.00043 -0.00055 -0.00035 -0.00037 -0.00032 -0.00043 -0.00038 -0.00010 -0.00023 0.00003 -0.00011 0.00008 -0.00006 0.00017 -0.00039 0.00007 -0.00049 0.00022 -0.00034 0.00014 -0.00017 -0.00022 0.00009 -0.00022 -0.00027 0.00038 0.00015 0.00025 0.00002 0.00027 0.00015 0.00021 0.00030 0.00018 0.00025 0.00003 -0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00012 0.00011 0.00000 0.00040 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00007 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00017 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00008 0.00001 0.00001 0.00000 0.00004 -0.00008 0.00000 0.00006 -0.00003 -0.00003 -0.00012 0.00006 0.00001 0.00004 -0.00003 -0.00006 -0.00013 0.00018 -0.00003 -0.00000 -0.00014 -0.00005 0.00016 0.00009 0.00001 0.00005 -0.00018 -0.00002 0.00000 -0.00014 0.00008 0.00001 0.00004 -0.00003 0.00012 -0.00018 0.00004 -0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00019 0.00003 -0.00001 -0.00003 0.00008 -0.00002 0.00020 0.00006 0.00002 0.00000 0.00010 0.00007 0.00011 0.00008 0.00009 0.00006 -0.00001 -0.00006 -0.00004 -0.00009 -0.00014 -0.00015 -0.00010 -0.00011 0.00013 0.00010 0.00001 0.00015 0.00012 0.00004 0.00001 0.00013 0.00004 0.00016 -0.00009 -0.00017 0.00000 -0.00007 0.00006 -0.00002 0.00009 0.00007 -0.00010 -0.00013 -0.00002 -0.00004 -0.00008 -0.00009 -0.00010 -0.00011 -0.00012 -0.00013 0.00022 0.00012 0.00005 -0.00005 -0.00005 0.00011 0.00012 0.00016 0.00032 0.00033 -0.00002 0.00002 -0.00003 -0.00000 -0.00008 -0.00005 0.00030 0.00013 0.00000 0.00084 -0.00003 0.00001 -0.00000 -0.00008 0.00001 0.00000 0.00007 0.00001 -0.00011 0.00001 0.00014 -0.00002 -0.00003 0.00030 0.00014 0.00001 0.00002 -0.00001 0.00001 0.00004 0.00006 -0.00010 -0.00003 0.00002 0.00000 0.00006 0.00005 -0.00002 0.00015 0.00003 0.00001 -0.00035 0.00010 -0.00000 0.00005 -0.00007 0.00013 -0.00023 0.00003 -0.00001 -0.00002 -0.00004 -0.00017 0.00009 0.00024 0.00002 -0.00039 -0.00031 -0.00005 -0.00034 0.00010 0.00026 -0.00008 0.00012 -0.00007 0.00002 -0.00007 -0.00010 -0.00002 0.00008 -0.00007 0.00012 0.00005 0.00012 0.00005 0.00016 0.00002 0.00007 -0.00000 0.00020 -0.00007 -0.00020 -0.00021 0.00007 0.00016 0.00008 0.00017 0.00009 0.00018 0.00033 0.00041 0.00037 0.00046 -0.00001 0.00013 -0.00014 -0.00001 -0.00016 -0.00031 -0.00019 -0.00028 -0.00043 -0.00031 -0.00036 -0.00019 -0.00039 -0.00022 -0.00019 -0.00040 0.00003 -0.00018 0.00014 -0.00007 0.00026 -0.00033 -0.00003 -0.00062 0.00021 -0.00038 0.00006 -0.00025 -0.00032 -0.00002 -0.00033 -0.00040 0.00060 0.00027 0.00031 -0.00003 0.00022 0.00025 0.00033 0.00046 0.00049 0.00057 2.67372 2.66296 2.63831 2.82013 1.95443 1.94311 2.83111 2.86891 1.82521 3.48663 1.84965 1.86791 1.82549 3.27208 1.88349 1.82583 3.18348 1.83768 3.38418 1.83361 3.26535 1.85609 1.85160 3.40177 3.43231 1.82385 1.85433 1.87104 1.82420 1.92618 1.91096 1.89714 1.92021 1.89718 1.91191 2.02530 2.03973 1.89069 1.82933 1.91510 1.84751 1.85189 1.89982 1.84404 2.02624 1.84400 2.03831 1.65330 1.93346 1.92390 1.80225 1.83430 1.77649 1.82499 1.86679 1.83504 1.91106 1.75685 1.83418 1.81522 1.74754 2.05269 1.89522 2.06602 1.85747 3.19018 3.21827 2.90291 2.97384 3.12556 3.07508 3.07025 3.05907 2.97517 3.10355 3.17887 3.09948 3.23179 3.08661 3.15323 3.12069 3.25506 3.16475 -0.17927 2.08590 -2.27641 -0.01124 1.90811 -2.10990 -1.31548 0.67310 1.00600 2.99458 1.57476 -0.40734 -0.75368 -2.73578 -0.86067 1.07731 3.09349 -2.85661 -0.91862 1.09756 -1.71219 0.22558 0.30172 2.23949 1.64831 -2.83022 -0.23592 1.56874 -2.18804 -0.38339 -3.09111 -1.11523 0.82558 2.80145 -0.95920 1.01668 -2.07473 -0.21952 2.07063 -0.22042 1.63479 -2.35825 -0.84208 1.07351 -2.78817 -0.87258 0.43033 -1.40749 2.74558 2.34877 0.51096 -1.61916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001619 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.603142e-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 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 16 16 18 18 20 20 21 22 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 26 13 15 20 17 25 19 27 21 22 23 26 24 25 27 28 1.4149 1.4092 1.3961 1.4924 1.0343 1.0283 1.498 1.5181 0.9659 1.8446 0.9788 0.9885 0.966 1.7316 0.9967 0.9662 1.6846 0.9725 1.7909 0.9703 1.7279 0.9822 0.9798 1.8 1.8162 0.9651 0.9813 0.9901 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 9 9 19 13 13 21 21 21 24 11 11 11 22 22 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 25 17 25 25 19 27 27 21 22 22 24 25 25 22 27 28 27 28 28 110.36 109.4861 108.704 110.0217 108.6994 109.5443 116.0376 116.8652 108.3298 104.8044 109.7253 105.854 106.1253 108.8463 105.6561 116.0922 105.6572 116.7789 94.7402 110.7773 110.2317 103.2627 105.0999 101.7952 104.5591 106.9456 105.1389 109.5181 100.6779 105.0933 104.0237 100.1209 117.5956 108.5929 118.3673 106.4292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 10 12 20 20 16 18 5 5 16 10 12 20 20 16 6 7 9 11 13 21 22 25 27 6 7 9 11 13 21 22 25 12 10 18 26 20 23 26 23 26 12 10 18 26 20 23 26 23 2 3 1 1 2 1 1 5 1 2 3 1 1 2 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.7827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.3975 166.3298 170.3894 179.0766 176.1934 175.9052 175.2691 170.458 177.8173 182.127 177.5861 185.1639 176.8501 180.6552 178.8065 186.5128 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 9 9 17 17 9 9 9 19 19 19 13 13 22 22 13 13 13 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 22 27 28 22 27 28 21 22 21 22 19 27 19 27 19 27 21 24 21 24 21 24 11 22 28 11 22 28 24 25 24 25 11 27 28 11 27 -10.2756 119.504 -130.4331 -0.6535 109.3213 -120.8991 -75.3903 38.5421 57.6182 171.5505 90.2275 -23.3459 -43.1747 -156.7481 -49.304 61.7429 177.2553 -163.6557 -52.6087 62.9037 -98.0805 12.9355 17.3098 128.3258 94.4516 -162.1369 -13.5192 89.8923 -125.3738 -21.9623 -177.1223 -63.8795 47.3038 160.5466 -54.9697 58.273 -118.8765 -12.5631 118.6568 -12.6279 93.6856 -135.0945 -48.2817 61.4927 -159.7681 -49.9938 24.6436 -80.6575 157.2913 134.5486 29.2475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0288005077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7794,-1.8123,-.0436;1.402,-.7248,-.6815;-.3599,-2.1855,-.7437;1.6838,-2.8621,.0338;.3855,-1.4235,1.3452;.8848,-.5992,1.7688;-.628,-1.3288,1.5385;.3487,.8472,-3.5361;-1.5945,.6884,-2.1899;-2.0493,-1.112,1.8685;-2.2216,-.2189,1.4752;1.4886,.5495,2.3595;1.017,1.3334,1.9463;-2.5672,-1.7271,1.3372;2.3995,.6031,2.0484;.1118,.9925,-2.6137;.5408,.2753,-2.127;-2.4852,.5007,-1.8303;-2.5104,-.4584,-1.7501;.1894,2.5279,1.2524;.647,2.6766,.3974;-.6726,2.1311,1.0214;1.5652,2.8712,-1.1141;2.3435,2.3422,-.9118;1.0539,2.3083,-1.7237;-2.2532,1.2728,.7075;-2.368,1.0301,-.2478;-3.0265,1.7972,.9411; 0.000000 1.406166 0.000000 1.388304 2.289542 0.000000 1.387792 2.271327 2.288893 0.000000 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 370 370 370 371 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.68D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 369 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 1.56877565e+00 1.09992646e+00 -1.26989784e+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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001624811 0.003151446 0.007448135 0.002200473 0.008296523 -0.003936600 -0.007954435 -0.002376634 -0.003946291 0.006453213 -0.008690204 -0.000110588 -0.000391539 0.000431385 0.001293744 -0.001743902 -0.003242629 -0.002678427 0.003895100 -0.000503622 -0.001706076 0.000283364 0.000242302 -0.003159773 0.002702691 0.000904759 -0.001315463 -0.001608372 -0.000202377 0.002071462 -0.000155949 0.001261600 -0.000218820 0.000928777 0.001630702 0.002470733 0.000320794 -0.000197967 0.000531726 -0.001783197 -0.002033269 -0.000841715 0.002499302 0.000057651 -0.000079131 -0.001217047 0.002624621 0.000968519 0.002414475 -0.004009835 0.003596631 -0.002076355 0.001395046 -0.000551112 -0.000814174 -0.003495377 -0.000111315 -0.000082656 0.002123717 0.001704085 0.000598369 0.000949292 -0.001587054 -0.003073033 -0.001230991 -0.000495534 -0.000525275 0.003117870 0.001154200 0.003686255 -0.001064561 0.000752437 -0.002430090 -0.002022609 -0.002792157 0.001653796 0.000943234 0.000908886 -0.000155610 0.000245409 -0.000211971 -0.002000162 0.001694516 0.000841469 0.008690204 0.002662427 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.557894040605 -936.557894628678 -0.000000588073 -936.557894623639 0.000000005039 -936.557894638394 -0.000000014754 -936.557894638449 -0.000000000055 -936.557894638488 -0.000000000039 -936.557894638 6 9.335191329803e+02 -4.095452114045e+03 1.287600145417e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT26359.100S Fri May 5 10:46:18 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.031301 -0.431983 -0.460859 -0.413064 -0.981168 0.585622 0.568598 0.340910 0.400844 -0.743051 0.457466 -0.759176 0.462715 0.323025 0.320915 -0.674891 0.336017 -0.696002 0.309706 -0.790594 0.413849 0.382154 -0.670758 0.297034 0.381027 -0.783724 0.452948 0.341140 -0.00000 -24.65705 -24.65633 -24.64713 -19.16267 -19.14157 -19.13718 -19.13426 -19.13236 -19.12444 -19.12405 -19.11405 -6.87368 -1.21130 -1.16985 -1.16335 -1.06403 -1.03356 -1.02926 -1.02381 -1.01650 -1.01225 -1.00548 -0.99497 -0.59882 -0.58236 -0.55302 -0.54830 -0.54331 -0.53882 -0.53685 -0.53363 -0.52670 -0.52506 -0.51293 -0.50397 -0.44416 -0.43604 -0.42958 -0.42502 -0.42473 -0.41515 -0.41062 -0.40135 -0.39676 -0.39532 -0.39295 -0.37945 -0.37706 -0.36758 -0.33920 -0.33561 -0.33463 -0.32944 -0.32504 -0.32416 -0.31606 -0.00616 0.02064 0.02468 0.02860 0.05903 0.05981 0.07308 0.08312 0.09234 0.10912 0.11686 0.12140 0.12403 0.12686 0.13831 0.14106 0.14645 0.16036 0.16138 0.16877 0.17500 0.18044 0.18199 0.19241 0.19367 0.20310 0.20692 0.20883 0.21600 0.22542 0.22568 0.23184 0.24069 0.24900 0.24981 0.25421 0.26270 0.26397 0.27153 0.27335 0.28034 0.28461 0.28631 0.29102 0.29418 0.29860 0.30237 0.30511 0.30954 0.31271 0.31901 0.32720 0.34654 0.35568 0.36431 0.37716 0.38032 0.39504 0.40473 0.42728 0.43877 0.45481 0.46069 0.46598 0.47911 0.49460 0.50530 0.51116 0.53088 0.53737 0.54269 0.56110 0.56617 0.57029 0.57839 0.58442 0.59308 0.59755 0.60516 0.62607 0.63449 0.64373 0.65650 0.65886 0.67122 0.68077 0.72306 0.77044 0.93482 0.94139 0.95709 0.97486 0.98037 0.99227 0.99492 1.00941 1.01900 1.02668 1.03315 1.04889 1.05387 1.05835 1.06786 1.07290 1.08366 1.08773 1.09264 1.10662 1.11002 1.11821 1.13644 1.15153 1.15446 1.17190 1.23968 1.25018 1.26538 1.27170 1.28311 1.29159 1.30002 1.30573 1.31229 1.31781 1.32728 1.33685 1.34605 1.35023 1.36260 1.37700 1.38659 1.39146 1.39756 1.40852 1.42183 1.42586 1.43454 1.44183 1.45480 1.46825 1.48742 1.49775 1.49937 1.50623 1.52749 1.52980 1.55733 1.58126 1.60380 1.61116 1.61924 1.62894 1.63399 1.65843 1.67739 1.68708 1.70810 1.73070 1.73581 1.75324 1.78395 1.79582 1.82286 1.84365 1.87624 1.97548 2.01346 2.01785 2.02546 2.03664 2.04309 2.04483 2.09454 2.12132 2.20300 2.23703 2.25951 2.28088 2.28992 2.30060 2.31023 2.34281 2.36281 2.38454 2.40281 2.40801 2.44102 2.45670 2.57446 2.58953 2.60442 2.62606 2.64637 2.69053 2.70566 2.71685 2.74349 2.75271 2.77421 2.79081 2.80360 2.82542 2.85639 2.87896 3.07589 3.08327 3.08906 3.09916 3.10903 3.11561 3.12801 3.13533 3.14737 3.15665 3.16725 3.17414 3.17621 3.18879 3.22077 3.27862 3.29235 3.29713 3.30989 3.31767 3.32775 3.33736 3.36351 3.47799 3.61094 3.67867 3.68691 3.71091 3.72837 3.73181 3.75179 3.77823 3.79497 3.79923 3.80570 3.82001 3.82991 3.83810 3.86511 3.88262 3.90061 3.91615 3.92286 3.93060 3.93266 3.94229 3.94906 3.96148 3.97418 4.09182 4.22797 4.24194 4.36343 4.64643 4.65160 4.99303 4.99895 5.00741 5.03309 5.04382 5.05707 5.06357 5.08857 5.35838 5.37898 5.40185 5.41692 5.44238 5.45926 5.48685 5.56602 5.64722 5.65416 5.66106 5.66897 5.67761 5.68557 5.74593 5.79346 6.31794 6.32660 6.34334 6.38927 6.41692 6.45027 6.46667 6.61021 6.64968 14.54712 49.86312 49.88283 49.90632 49.92439 49.93185 49.94312 49.94567 49.96327 66.81820 66.83887 66.84733 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.136987 -0.487313 -0.485424 -0.396984 -0.987068 0.580190 0.578567 0.341221 0.372794 -0.730044 0.428722 -0.729281 0.438333 0.325137 0.315685 -0.678433 0.340352 -0.691284 0.318814 -0.782275 0.402318 0.384284 -0.732914 0.315918 0.414941 -0.754512 0.413900 0.347369 -0.00000 1.70199506e+00 -5.25703040e-01 -1.10718614e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3260 -1.3362 -2.8142 5.3310 -98.6654 -57.0630 -80.0606 -16.9858 2.2262 -13.0716 -20.0690 21.5333 -1.4643 -16.9858 2.2262 -13.0716 -2.9938 -23.5525 8.9884 38.0335 13.7712 -14.7623 7.7461 -27.6019 -50.1737 -16.1995 -2149.2267 -870.7021 -1038.5913 -119.9356 50.5856 -55.6199 -60.5652 9.2204 -64.2366 -403.5138 -426.9305 -243.1348 -85.3045 -9.6696 -43.3505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5578946 4.417E-9 1.26E-5 17.6011745,-17.2639325,-0.337242,7.9403073,-10.0253866,-5.4027703 C01 [X(B1F3H16O8)] -0.3729904 1.5291051 -1.386264 -0.000031193 -0.000024285 -0.000017225 0.000014259 0.000015783 0.000016475 0.000037000 -0.000003863 0.000015954 0.000011057 0.000007198 0.000017290 0.000018750 0.000025430 0.000006178 -0.000019558 0.000000355 0.000008779 0.000014444 -0.000003596 0.000003325 0.000015610 -0.000005986 0.000003001 -0.000002552 -0.000012168 0.000008691 0.000004071 -0.000007790 -0.000000827 -0.000007870 0.000004099 -0.000014683 0.000007233 0.000010962 0.000011094 -0.000015580 0.000009276 0.000003628 -0.000001391 -0.000005488 -0.000009728 -0.000003379 0.000017104 0.000013210 0.000012674 0.000006481 -0.000005378 0.000014498 -0.000003160 0.000006628 -0.000002037 -0.000012129 -0.000013897 0.000012907 -0.000008759 0.000000501 -0.000022318 -0.000003969 -0.000008660 -0.000017969 0.000000612 0.000003916 -0.000004281 0.000002287 -0.000005173 -0.000006115 0.000019492 -0.000013379 -0.000005418 0.000001566 0.000004024 -0.000000496 -0.000000735 0.000006533 -0.000014598 -0.000001432 0.000008975 0.000001308 -0.000019057 -0.000024174 -0.000009055 -0.000008228 -0.000025077 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4724,-2.083,-.1089;1.2922,-1.1796,-.8257;-.7839,-2.2075,-.7348;1.0992,-3.3288,-.043;.269,-1.5528,1.2712;.859,-.7468,1.5395;-.6992,-1.3532,1.5543;.8142,.8781,-3.3686;-1.216,.5591,-2.0728;-2.0809,-.975,2.0567;-2.2903,-.1225,1.6024;1.6462,.4484,1.9821;1.1026,1.2457,1.7327;-2.731,-1.6126,1.7341;2.4516,.5056,1.4514;.5377,.9891,-2.4498;.9114,.2306,-1.9697;-2.047,.1866,-1.714;-1.7832,-.6976,-1.4138;.1104,2.5428,1.3192;.4694,2.8654,.4638;-.7702,2.1713,1.1034;1.1549,3.3416,-1.131;2.1142,3.4195,-1.0593;1.003,2.5207,-1.6466;-2.3466,1.3599,.7094;-2.2983,1.0082,-.2149;-3.1567,1.8823,.7607; Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 8h2O-BF3/ CONF176 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4724,-2.083,-.1089;1.2922,-1.1796,-.8257;-.7839,-2.2075,-.7348;1.0992,-3.3288,-.043;.269,-1.5528,1.2712;.859,-.7468,1.5395;-.6992,-1.3532,1.5543;.8142,.8781,-3.3686;-1.216,.5591,-2.0728;-2.0809,-.975,2.0567;-2.2903,-.1225,1.6024;1.6462,.4484,1.9821;1.1026,1.2457,1.7327;-2.731,-1.6126,1.7341;2.4516,.5056,1.4514;.5377,.9891,-2.4498;.9114,.2306,-1.9697;-2.047,.1866,-1.714;-1.7832,-.6976,-1.4138;.1104,2.5428,1.3193;.4694,2.8654,.4638;-.7702,2.1713,1.1034;1.1549,3.3416,-1.131;2.1142,3.4195,-1.0593;1.003,2.5207,-1.6466;-2.3466,1.3599,.7094;-2.2983,1.0082,-.2149;-3.1567,1.8823,.7607; Optimization 8h2O-BF3/ CONF176 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF176/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 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 16 16 18 18 20 20 21 22 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 26 13 15 20 17 25 19 27 21 22 23 26 24 25 27 28 1.4149 1.4092 1.3961 1.4924 1.0343 1.0283 1.498 1.5181 0.9659 1.8446 0.9788 0.9885 0.966 1.7316 0.9967 0.9662 1.6846 0.9725 1.7909 0.9703 1.7279 0.9822 0.9798 1.8 1.8162 0.9651 0.9813 0.9901 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 9 9 19 13 13 21 21 21 24 11 11 11 22 22 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 25 17 25 25 19 27 27 21 22 22 24 25 25 22 27 28 27 28 28 110.36 109.4861 108.704 110.0217 108.6994 109.5443 116.0376 116.8652 108.3298 104.8044 109.7253 105.854 106.1253 108.8463 105.6561 116.0922 105.6572 116.7789 94.7402 110.7773 110.2317 103.2627 105.0999 101.7952 104.5591 106.9456 105.1389 109.5181 100.6779 105.0933 104.0237 100.1209 117.5956 108.5929 118.3673 106.4292 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 10 12 20 20 16 18 5 5 16 10 12 20 20 16 18 6 7 9 11 13 21 22 25 27 6 7 9 11 13 21 22 25 27 12 10 18 26 20 23 26 23 26 12 10 18 26 20 23 26 23 26 2 3 1 1 2 1 1 5 1 2 3 1 1 2 1 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.7827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.3975 166.3298 170.3894 179.0766 176.1934 175.9052 175.2691 170.458 177.8173 182.127 177.5861 185.1639 176.8501 180.6552 178.8065 186.5128 181.3387 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 6 6 15 15 8 8 17 17 25 25 8 8 9 9 17 17 9 9 9 19 19 19 13 13 22 22 13 13 13 21 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 22 27 28 22 27 28 21 22 21 22 19 27 19 27 19 27 21 24 21 24 21 24 11 22 28 11 22 28 24 25 24 25 11 27 28 11 27 28 -10.2756 119.504 -130.4331 -0.6535 109.3213 -120.8991 -75.3903 38.5421 57.6182 171.5505 90.2275 -23.3459 -43.1747 -156.7481 -49.304 61.7429 177.2553 -163.6557 -52.6087 62.9037 -98.0805 12.9355 17.3098 128.3258 94.4516 -162.1369 -13.5192 89.8923 -125.3738 -21.9623 -177.1223 -63.8795 47.3038 160.5466 -54.9697 58.273 -118.8765 -12.5631 118.6568 -12.6279 93.6856 -135.0945 -48.2817 61.4927 -159.7681 -49.9938 24.6436 -80.6575 157.2913 134.5486 29.2475 -92.8037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00059 0.00076 0.00121 0.00190 0.00195 0.00270 0.00295 0.00410 0.00429 0.00479 0.00533 0.00539 0.00588 0.00650 0.00773 0.00822 0.00914 0.00955 0.01007 0.01030 0.01196 0.01234 0.01274 0.01297 0.01421 0.01467 0.01483 0.01597 0.01693 0.01713 0.01766 0.01846 0.01971 0.02128 0.02246 0.02496 0.02625 0.03066 0.03330 0.03502 0.04371 0.04546 0.05328 0.05620 0.05712 0.06281 0.06609 0.06639 0.06963 0.07621 0.09686 0.10281 0.12133 0.14396 0.18681 0.19460 0.27698 0.28349 0.33094 0.34170 0.34972 0.39302 0.41293 0.42676 0.43914 0.44628 0.45832 0.46479 0.47514 0.49020 0.50141 0.52381 0.52387 0.52516 0.52639 0.52652 1.08072 Angle between quadratic step and forces= 74.18 degrees. 1 2 3 0.00167158 0.00000211 0.00000000 0.00000129 0.00000035 0.00000035 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 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 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 2.67375 2.66294 2.63833 2.82013 1.95451 1.94317 2.83081 2.86878 1.82520 3.48579 1.84968 1.86791 1.82549 3.27216 1.88348 1.82583 3.18341 1.83767 3.38428 1.83360 3.26521 1.85610 1.85162 3.40146 3.43218 1.82384 1.85431 1.87105 1.82419 1.92615 1.91089 1.89724 1.92024 1.89716 1.91191 2.02524 2.03968 1.89071 1.82918 1.91507 1.84750 1.85224 1.89973 1.84405 2.02619 1.84407 2.03818 1.65353 1.93343 1.92391 1.80227 1.83434 1.77666 1.82490 1.86655 1.83502 1.91145 1.75716 1.83422 1.81556 1.74744 2.05243 1.89530 2.06590 1.85754 3.19016 3.21834 2.90300 2.97386 3.12548 3.07516 3.07013 3.05902 2.97505 3.10350 3.17872 3.09946 3.23172 3.08662 3.15303 3.12076 3.25526 3.16496 -0.17934 2.08574 -2.27649 -0.01141 1.90802 -2.11009 -1.31581 0.67269 1.00563 2.99412 1.57477 -0.40746 -0.75354 -2.73577 -0.86052 1.07762 3.09369 -2.85633 -0.91819 1.09788 -1.71183 0.22577 0.30211 2.23971 1.64849 -2.82982 -0.23595 1.56892 -2.18819 -0.38331 -3.09137 -1.11491 0.82561 2.80207 -0.95940 1.01706 -2.07479 -0.21927 2.07095 -0.22040 1.63512 -2.35784 -0.84267 1.07325 -2.78848 -0.87256 0.43011 -1.40774 2.74525 2.34832 0.51046 -1.61973 0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00015 -0.00004 0.00009 -0.00019 0.00000 0.00061 -0.00010 0.00001 0.00150 -0.00006 0.00003 0.00001 -0.00033 -0.00003 -0.00000 0.00029 0.00001 0.00034 0.00001 -0.00023 -0.00006 -0.00004 0.00104 0.00030 0.00001 0.00000 0.00004 -0.00000 0.00009 0.00004 -0.00014 0.00005 -0.00001 -0.00004 0.00010 -0.00010 -0.00018 0.00064 0.00009 -0.00005 -0.00093 0.00033 0.00002 -0.00027 -0.00013 -0.00074 -0.00073 0.00213 -0.00049 0.00004 -0.00111 -0.00029 -0.00011 0.00130 0.00007 -0.00113 -0.00145 -0.00007 -0.00261 0.00054 0.00125 0.00049 0.00045 -0.00003 0.00027 -0.00000 0.00015 0.00021 -0.00008 -0.00042 0.00067 0.00030 0.00028 -0.00054 -0.00000 -0.00027 -0.00035 0.00006 0.00074 -0.00017 0.00027 -0.00038 -0.00069 -0.00097 -0.00071 -0.00100 -0.00074 -0.00103 0.00172 0.00206 0.00156 0.00191 0.00024 0.00056 0.00063 0.00095 -0.00124 -0.00120 -0.00038 -0.00165 -0.00161 -0.00079 -0.00190 -0.00134 -0.00196 -0.00141 0.00053 0.00007 0.00109 0.00063 0.00158 0.00112 0.00013 -0.00172 -0.00104 -0.00288 -0.00098 -0.00282 0.00087 -0.00160 -0.00092 0.00058 -0.00189 -0.00121 0.00304 0.00189 0.00171 0.00056 0.00138 0.00158 0.00089 0.00200 0.00220 0.00151 0.00004 -0.00015 -0.00004 0.00009 -0.00019 0.00000 0.00061 -0.00010 0.00001 0.00150 -0.00006 0.00003 0.00001 -0.00033 -0.00003 -0.00000 0.00029 0.00001 0.00034 0.00001 -0.00023 -0.00006 -0.00004 0.00104 0.00029 0.00001 0.00000 0.00004 -0.00000 0.00009 0.00004 -0.00014 0.00005 -0.00001 -0.00004 0.00010 -0.00010 -0.00018 0.00064 0.00009 -0.00005 -0.00093 0.00033 0.00002 -0.00027 -0.00013 -0.00074 -0.00073 0.00213 -0.00049 0.00004 -0.00111 -0.00029 -0.00011 0.00130 0.00007 -0.00113 -0.00145 -0.00007 -0.00261 0.00054 0.00125 0.00049 0.00045 -0.00003 0.00027 -0.00000 0.00015 0.00021 -0.00008 -0.00042 0.00067 0.00030 0.00028 -0.00054 -0.00000 -0.00027 -0.00035 0.00005 0.00074 -0.00017 0.00027 -0.00038 -0.00069 -0.00097 -0.00071 -0.00100 -0.00074 -0.00103 0.00172 0.00206 0.00156 0.00191 0.00024 0.00056 0.00063 0.00095 -0.00124 -0.00120 -0.00038 -0.00165 -0.00161 -0.00079 -0.00190 -0.00134 -0.00196 -0.00141 0.00053 0.00007 0.00109 0.00063 0.00158 0.00112 0.00013 -0.00172 -0.00104 -0.00288 -0.00098 -0.00282 0.00087 -0.00160 -0.00092 0.00058 -0.00189 -0.00121 0.00304 0.00189 0.00171 0.00056 0.00138 0.00158 0.00089 0.00200 0.00220 0.00151 2.67379 2.66278 2.63829 2.82023 1.95432 1.94317 2.83142 2.86869 1.82521 3.48729 1.84962 1.86793 1.82549 3.27183 1.88345 1.82583 3.18370 1.83768 3.38462 1.83361 3.26498 1.85604 1.85159 3.40251 3.43247 1.82385 1.85431 1.87109 1.82418 1.92623 1.91093 1.89711 1.92029 1.89715 1.91187 2.02534 2.03958 1.89053 1.82982 1.91516 1.84745 1.85131 1.90006 1.84407 2.02592 1.84394 2.03744 1.65280 1.93556 1.92342 1.80231 1.83322 1.77637 1.82479 1.86785 1.83509 1.91032 1.75571 1.83416 1.81295 1.74798 2.05368 1.89579 2.06635 1.85751 3.19043 3.21834 2.90315 2.97406 3.12540 3.07473 3.07080 3.05932 2.97534 3.10296 3.17871 3.09919 3.23137 3.08667 3.15377 3.12059 3.25553 3.16457 -0.18004 2.08476 -2.27720 -0.01240 1.90727 -2.11111 -1.31409 0.67475 1.00719 2.99603 1.57501 -0.40690 -0.75291 -2.73482 -0.86176 1.07641 3.09331 -2.85798 -0.91980 1.09709 -1.71372 0.22443 0.30015 2.23830 1.64902 -2.82976 -0.23486 1.56955 -2.18660 -0.38220 -3.09124 -1.11662 0.82457 2.79919 -0.96038 1.01423 -2.07392 -0.22086 2.07003 -0.21982 1.63323 -2.35906 -0.83964 1.07514 -2.78677 -0.87200 0.43149 -1.40616 2.74614 2.35031 0.51266 -1.61822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.005580 0.001672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.095142e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 937.7916790796 28 28 28 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) -0.0288324959 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.414885 0.000000 1.409166 2.318407 0.000000 1.396146 2.295434 2.298293 0.000000 1.492351 2.362888 2.358241 2.360164 0.000000 2.156836 2.443186 3.163121 3.037828 1.034283 0.000000 2.161338 3.108059 2.444750 3.112596 1.028280 1.672135 0.000000 4.417033 3.305816 4.360241 5.370161 5.266293 5.170232 5.612796 0.000000 3.699797 3.296848 3.103392 4.959461 4.224678 4.365796 4.132789 2.429527 0.000000 3.526611 4.441608 3.315666 4.479055 2.544193 2.993809 1.518095 6.422576 4.489399 0.000000 3.795316 4.454986 3.475416 4.947309 2.950475 3.211221 2.012089 5.945530 3.889179 0.988453 0.000000 3.486767 3.264856 4.510057 4.320513 2.531161 1.498000 2.988267 5.431938 4.964561 3.990388 3.995776 0.000000 3.855988 3.530370 4.644588 4.907022 2.956264 2.016621 3.167450 5.122618 4.508846 3.895057 3.660716 0.996695 0.000000 3.725533 4.788071 3.200027 4.557776 3.036050 3.698050 2.056136 6.693952 4.637238 0.966007 1.559460 4.844474 4.781871 0.000000 3.612804 3.060972 4.754908 4.331812 3.005544 2.027955 3.659699 5.104103 5.086723 4.806502 4.785707 0.966188 1.564185 5.605877 0.000000 3.862919 2.812525 3.860893 4.975220 4.514386 4.362510 4.800973 0.965857 1.844600 5.569910 5.064923 4.600314 4.228306 5.912554 4.372255 0.000000 3.001298 1.855295 3.216115 4.051728 3.754542 3.643149 4.185807 1.544513 2.155154 5.159432 4.809937 4.025402 3.843828 5.512034 3.761899 0.972455 0.000000 3.751652 3.715568 2.878494 5.004875 4.159430 4.461138 3.856079 3.376745 0.978809 3.945752 3.339642 5.231603 4.787696 3.948964 5.509948 2.804673 2.969811 0.000000 2.951272 3.167961 1.933738 4.136496 3.486000 3.963073 3.227147 3.612556 1.528174 3.494309 3.112112 4.960474 4.690963 3.412444 5.252716 3.050410 2.903732 0.970299 0.000000 4.854706 4.455709 5.252047 6.108068 4.098927 3.380881 3.986165 5.024133 4.147360 4.209605 3.598248 2.680402 1.684590 5.051023 3.106251 4.099043 4.099418 4.405344 4.642801 0.000000 4.981373 4.324512 5.361106 6.246676 4.495809 3.789039 4.511242 4.330710 3.820223 4.877525 4.223722 3.087373 2.152776 5.648754 3.236210 3.466129 3.613809 4.272170 4.614613 0.982206 0.000000 4.594808 4.382112 4.748960 5.921084 3.869973 3.370418 3.553913 4.917416 3.589744 3.539205 2.796629 3.095066 2.181769 4.308148 3.643568 3.966518 4.004774 3.675223 3.948804 0.979836 1.558041 0.000000 5.562056 4.533568 5.891387 6.758776 5.523626 4.892255 5.717474 3.345400 3.774992 6.266173 5.598247 4.278231 3.549126 6.917550 4.048868 2.766652 3.231320 4.532804 5.002758 2.780740 1.799976 3.172994 0.000000 5.820347 4.677859 6.337824 6.899510 5.793130 5.068325 6.125793 3.671695 4.505506 6.827943 6.247413 4.277496 3.680274 7.523377 3.861205 3.213357 3.527759 5.310024 5.680344 3.231306 2.309163 3.815115 0.965136 0.000000 4.882589 3.801235 5.136160 6.066064 5.064145 4.566013 5.305675 2.387219 2.992247 5.953575 5.328044 4.227931 3.613211 6.515800 3.969482 1.790886 2.314619 3.841258 4.263164 3.097323 2.203930 3.290709 0.981258 1.545174 0.000000 4.524389 4.695335 4.153787 5.867161 3.954874 3.924752 3.284662 5.181933 3.108070 2.708868 1.731553 4.288763 3.599661 3.167608 4.929868 4.293836 4.366671 2.709121 3.009773 2.794309 3.202616 1.816230 4.424275 5.221967 4.256504 0.000000 4.152527 4.248608 3.592239 5.511978 3.918953 4.015809 3.356105 4.432834 2.196538 3.023376 2.140362 4.549645 3.926299 3.294622 5.058738 3.610788 3.739830 1.727877 2.147664 3.241979 3.401455 2.329325 4.267092 5.098757 3.903297 0.990117 0.000000 5.445246 5.628902 4.959160 6.776032 4.878161 4.862658 4.139827 5.816132 3.680483 3.316887 2.340659 5.159115 4.415006 3.652885 5.816025 4.975301 5.170429 3.198631 3.642951 3.379713 3.768742 2.428279 4.929245 5.784263 4.848267 0.965319 1.566148 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9645,-.7232,.1458;-.9484,-1.6956,.3005;-2.0287,-.2899,-1.1935;-3.1915,-1.2662,.5319;-1.6421,.448,1.0127;-.8686,.315,1.6864;-1.5085,1.3521,.5414;1.4393,-2.8936,-1.6468;.8894,-.5939,-2.2051;-1.2395,2.7223,-.0544;-.3361,2.6529,-.4496;.2697,.2108,2.6545;1.0811,.5139,2.1613;-1.84,2.8795,-.7946;.4217,-.7213,2.8585;1.4112,-2.043,-1.1901;.6011,-2.0605,-.6524;.4494,.1988,-2.574;-.462,.1182,-2.2509;2.3996,1.0776,1.2771;2.8497,.2644,.9595;2.0415,1.5035,.4706;3.5653,-1.2777,.3683;3.6554,-1.8947,1.1049;2.8231,-1.6283,-.1693;1.2569,2.2434,-.9908;1.0421,1.5214,-1.6333;1.7469,2.9121,-1.4853; 0.6088213 0.4290099 0.4007110 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= 360 RedAO= T EigKep= 1.68D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 369 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557894638486 -936.557894638 1 9.335191387841e+02 -4.095452123852e+03 1.287600149420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.92D+01 9.32D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.85D+00 1.27D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.18D-02 1.64D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.21D-04 7.03D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.92D-07 3.23D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.77D-10 1.30D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.58D-13 3.84D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.18D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 484 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.621 -0.536 105.321 1.689 -3.115 102.164 100.068 -0.616 98.921 1.322 -3.755 95.969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7597.500S Fri May 5 11:02:09 2023 -24.65705 -24.65633 -24.64713 -19.16267 -19.14157 -19.13718 -19.13426 -19.13236 -19.12444 -19.12405 -19.11405 -6.87368 -1.21130 -1.16985 -1.16335 -1.06403 -1.03356 -1.02926 -1.02381 -1.01650 -1.01225 -1.00548 -0.99497 -0.59882 -0.58236 -0.55302 -0.54830 -0.54331 -0.53882 -0.53685 -0.53363 -0.52670 -0.52506 -0.51293 -0.50397 -0.44416 -0.43604 -0.42958 -0.42502 -0.42473 -0.41515 -0.41062 -0.40135 -0.39676 -0.39532 -0.39295 -0.37945 -0.37706 -0.36758 -0.33920 -0.33561 -0.33463 -0.32944 -0.32504 -0.32416 -0.31606 -0.00616 0.02064 0.02468 0.02860 0.05903 0.05981 0.07308 0.08312 0.09234 0.10912 0.11686 0.12140 0.12403 0.12686 0.13831 0.14106 0.14645 0.16036 0.16138 0.16877 0.17500 0.18044 0.18199 0.19241 0.19367 0.20310 0.20692 0.20883 0.21600 0.22542 0.22568 0.23184 0.24069 0.24900 0.24981 0.25421 0.26270 0.26397 0.27153 0.27335 0.28034 0.28461 0.28631 0.29102 0.29418 0.29860 0.30237 0.30511 0.30954 0.31271 0.31901 0.32720 0.34654 0.35568 0.36431 0.37716 0.38032 0.39504 0.40473 0.42728 0.43877 0.45481 0.46069 0.46598 0.47911 0.49460 0.50530 0.51116 0.53088 0.53737 0.54269 0.56110 0.56617 0.57029 0.57839 0.58442 0.59308 0.59755 0.60516 0.62607 0.63449 0.64373 0.65650 0.65886 0.67122 0.68077 0.72306 0.77044 0.93482 0.94139 0.95709 0.97486 0.98037 0.99227 0.99492 1.00941 1.01900 1.02668 1.03315 1.04889 1.05387 1.05835 1.06786 1.07290 1.08366 1.08773 1.09264 1.10662 1.11002 1.11821 1.13644 1.15153 1.15446 1.17190 1.23968 1.25018 1.26538 1.27170 1.28311 1.29159 1.30002 1.30573 1.31229 1.31781 1.32728 1.33685 1.34605 1.35023 1.36260 1.37700 1.38659 1.39146 1.39756 1.40852 1.42183 1.42586 1.43454 1.44183 1.45480 1.46825 1.48742 1.49775 1.49937 1.50623 1.52749 1.52980 1.55733 1.58126 1.60380 1.61116 1.61924 1.62894 1.63399 1.65843 1.67739 1.68708 1.70810 1.73070 1.73581 1.75324 1.78395 1.79582 1.82286 1.84365 1.87624 1.97548 2.01346 2.01785 2.02546 2.03664 2.04309 2.04483 2.09454 2.12132 2.20300 2.23703 2.25951 2.28088 2.28992 2.30060 2.31023 2.34281 2.36281 2.38454 2.40281 2.40801 2.44102 2.45670 2.57446 2.58953 2.60442 2.62606 2.64637 2.69053 2.70566 2.71685 2.74349 2.75271 2.77421 2.79081 2.80360 2.82542 2.85639 2.87896 3.07589 3.08327 3.08906 3.09916 3.10903 3.11561 3.12801 3.13532 3.14737 3.15665 3.16725 3.17414 3.17621 3.18879 3.22077 3.27862 3.29235 3.29713 3.30989 3.31767 3.32775 3.33736 3.36351 3.47799 3.61094 3.67867 3.68691 3.71091 3.72837 3.73181 3.75179 3.77823 3.79497 3.79923 3.80570 3.82001 3.82991 3.83810 3.86511 3.88262 3.90061 3.91615 3.92286 3.93060 3.93266 3.94229 3.94906 3.96148 3.97418 4.09182 4.22797 4.24194 4.36343 4.64643 4.65160 4.99303 4.99895 5.00741 5.03309 5.04382 5.05707 5.06357 5.08857 5.35838 5.37898 5.40185 5.41692 5.44238 5.45926 5.48685 5.56602 5.64722 5.65416 5.66106 5.66897 5.67761 5.68557 5.74593 5.79346 6.31794 6.32660 6.34334 6.38927 6.41692 6.45027 6.46667 6.61021 6.64968 14.54712 49.86312 49.88283 49.90632 49.92439 49.93185 49.94312 49.94567 49.96327 66.81820 66.83887 66.84733 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.136987 -0.487313 -0.485424 -0.396984 -0.987069 0.580190 0.578567 0.341221 0.372794 -0.730044 0.428722 -0.729281 0.438333 0.325138 0.315685 -0.678433 0.340352 -0.691283 0.318814 -0.782275 0.402318 0.384284 -0.732914 0.315918 0.414941 -0.754512 0.413900 0.347369 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.136987 -0.487313 -0.485424 -0.396984 0.171688 0.023816 0.024737 0.003139 0.000325 0.004327 -0.002055 0.006756 0.00000 1.70199517e+00 -5.25703199e-01 -1.10718622e+00 1.06621164e+02 -5.36341687e-01 1.05320603e+02 1.68904688e+00 -3.11484371e+00 1.02164040e+02 -10.9540 -6.3588 -0.0009 0.0001 0.0012 11.7078 23.9709 29.2225 37.1325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2454 28.1235 36.8688 45.2894 54.3005 62.8434 75.8901 83.7467 97.2424 100.7743 131.7646 147.2350 174.4543 187.6474 203.0762 208.4242 228.2873 236.1840 251.8764 256.3750 264.7718 278.7158 289.6443 300.9720 327.6323 329.3764 348.6649 369.3539 399.8617 407.6148 418.7003 441.7886 470.1618 493.1936 503.6177 515.1895 533.2925 555.4366 594.8619 618.9996 677.0890 695.3712 722.2752 744.6345 762.3908 787.7907 850.0210 893.6917 940.4284 975.7879 1020.1330 1045.8606 1125.6287 1292.9374 1587.3754 1595.5397 1614.6907 1618.8406 1648.5657 1651.5673 1656.2982 1743.8108 2414.5719 2614.6781 3159.4768 3265.3717 3340.6361 3432.8566 3482.4612 3511.7579 3531.0707 3681.9895 3733.4876 3816.5100 3817.7527 3828.1364 3828.5752 3830.8750 7.1055 6.1898 5.6714 6.9484 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5578946 9.225E-10 1.259E-5 0.2096744 0.2332002 -936.3246945 -936.3237503 -936.4016801 17.601176,-17.2639334,-0.3372426,7.940307,-10.025387,-5.4027705 C01 [X(B1F3H16O8)] -0.3729903 1.5291052 -1.3862642 2.2725516 -0.0712869 -0.056502 -0.0646796 2.3994902 0.0626584 -0.0411009 0.0972975 2.3994812 -0.8054285 -0.2184738 0.230944 -0.2370637 -0.9789045 0.3224202 0.2074738 0.3032935 -0.9021473 -1.1665908 0.0091633 -0.3258491 0.0217681 -0.6836144 -0.004651 -0.3006331 -0.0077635 -0.7863408 -0.7320135 0.3122215 0.001804 0.3042934 -1.2018577 0.0075105 -0.0028663 0.005926 -0.6120834 -1.5150983 -0.1546089 0.1634056 -0.1551629 -1.2255888 -0.3974603 0.1665217 -0.4114259 -1.3282804 0.8006114 0.6286227 0.2760147 0.6140897 1.2364141 0.301342 0.2491835 0.2739118 0.4949413 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0.000001566 0.000004026 -0.000000498 -0.000000743 0.000006528 -0.000014602 -0.000001435 0.000008967 0.000001306 -0.000019051 -0.000024161 -0.000009046 -0.000008233 -0.000025078 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4724,-2.083,-.1089;1.2922,-1.1796,-.8257;-.7839,-2.2075,-.7348;1.0992,-3.3288,-.043;.269,-1.5528,1.2712;.859,-.7468,1.5395;-.6992,-1.3532,1.5543;.8142,.8781,-3.3686;-1.216,.5591,-2.0728;-2.0809,-.975,2.0567;-2.2903,-.1225,1.6024;1.6462,.4484,1.9821;1.1026,1.2457,1.7327;-2.731,-1.6126,1.7341;2.4516,.5056,1.4514;.5377,.9891,-2.4498;.9114,.2306,-1.9697;-2.047,.1866,-1.714;-1.7832,-.6976,-1.4138;.1104,2.5428,1.3192;.4694,2.8654,.4638;-.7702,2.1713,1.1034;1.1549,3.3416,-1.131;2.1142,3.4195,-1.0593;1.003,2.5207,-1.6466;-2.3466,1.3599,.7094;-2.2983,1.0082,-.2149;-3.1567,1.8823,.7607; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4724,-2.083,-.1089;1.2922,-1.1796,-.8257;-.7839,-2.2075,-.7348;1.0992,-3.3288,-.043;.269,-1.5528,1.2712;.859,-.7468,1.5395;-.6992,-1.3532,1.5543;.8142,.8781,-3.3686;-1.216,.5591,-2.0728;-2.0809,-.975,2.0567;-2.2903,-.1225,1.6024;1.6462,.4484,1.9821;1.1026,1.2457,1.7327;-2.731,-1.6126,1.7341;2.4516,.5056,1.4514;.5377,.9891,-2.4498;.9114,.2306,-1.9697;-2.047,.1866,-1.714;-1.7832,-.6976,-1.4138;.1104,2.5428,1.3193;.4694,2.8654,.4638;-.7702,2.1713,1.1034;1.1549,3.3416,-1.131;2.1142,3.4195,-1.0593;1.003,2.5207,-1.6466;-2.3466,1.3599,.7094;-2.2983,1.0082,-.2149;-3.1567,1.8823,.7607; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF176 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 937.7916790796 28 28 28 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) -0.0288324959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414885 0.000000 1.409166 2.318407 0.000000 1.396146 2.295434 2.298293 0.000000 1.492351 2.362888 2.358241 2.360164 0.000000 2.156836 2.443186 3.163121 3.037828 1.034283 0.000000 2.161338 3.108059 2.444750 3.112596 1.028280 1.672135 0.000000 4.417033 3.305816 4.360241 5.370161 5.266293 5.170232 5.612796 0.000000 3.699797 3.296848 3.103392 4.959461 4.224678 4.365796 4.132789 2.429527 0.000000 3.526611 4.441608 3.315666 4.479055 2.544193 2.993809 1.518095 6.422576 4.489399 0.000000 3.795316 4.454986 3.475416 4.947309 2.950475 3.211221 2.012089 5.945530 3.889179 0.988453 0.000000 3.486767 3.264856 4.510057 4.320513 2.531161 1.498000 2.988267 5.431938 4.964561 3.990388 3.995776 0.000000 3.855988 3.530370 4.644588 4.907022 2.956264 2.016621 3.167450 5.122618 4.508846 3.895057 3.660716 0.996695 0.000000 3.725533 4.788071 3.200027 4.557776 3.036050 3.698050 2.056136 6.693952 4.637238 0.966007 1.559460 4.844474 4.781871 0.000000 3.612804 3.060972 4.754908 4.331812 3.005544 2.027955 3.659699 5.104103 5.086723 4.806502 4.785707 0.966188 1.564185 5.605877 0.000000 3.862919 2.812525 3.860893 4.975220 4.514386 4.362510 4.800973 0.965857 1.844600 5.569910 5.064923 4.600314 4.228306 5.912554 4.372255 0.000000 3.001298 1.855295 3.216115 4.051728 3.754542 3.643149 4.185807 1.544513 2.155154 5.159432 4.809937 4.025402 3.843828 5.512034 3.761899 0.972455 0.000000 3.751652 3.715568 2.878494 5.004875 4.159430 4.461138 3.856079 3.376745 0.978809 3.945752 3.339642 5.231603 4.787696 3.948964 5.509948 2.804673 2.969811 0.000000 2.951272 3.167961 1.933738 4.136496 3.486000 3.963073 3.227147 3.612556 1.528174 3.494309 3.112112 4.960474 4.690963 3.412444 5.252716 3.050410 2.903732 0.970299 0.000000 4.854706 4.455709 5.252047 6.108068 4.098927 3.380881 3.986165 5.024133 4.147360 4.209605 3.598248 2.680402 1.684590 5.051023 3.106251 4.099043 4.099418 4.405344 4.642801 0.000000 4.981373 4.324512 5.361106 6.246676 4.495809 3.789039 4.511242 4.330710 3.820223 4.877525 4.223722 3.087373 2.152776 5.648754 3.236210 3.466129 3.613809 4.272170 4.614613 0.982206 0.000000 4.594808 4.382112 4.748960 5.921084 3.869973 3.370418 3.553913 4.917416 3.589744 3.539205 2.796629 3.095066 2.181769 4.308148 3.643568 3.966518 4.004774 3.675223 3.948804 0.979836 1.558041 0.000000 5.562056 4.533568 5.891387 6.758776 5.523626 4.892255 5.717474 3.345400 3.774992 6.266173 5.598247 4.278231 3.549126 6.917550 4.048868 2.766652 3.231320 4.532804 5.002758 2.780740 1.799976 3.172994 0.000000 5.820347 4.677859 6.337824 6.899510 5.793130 5.068325 6.125793 3.671695 4.505506 6.827943 6.247413 4.277496 3.680274 7.523377 3.861205 3.213357 3.527759 5.310024 5.680344 3.231306 2.309163 3.815115 0.965136 0.000000 4.882589 3.801235 5.136160 6.066064 5.064145 4.566013 5.305675 2.387219 2.992247 5.953575 5.328044 4.227931 3.613211 6.515800 3.969482 1.790886 2.314619 3.841258 4.263164 3.097323 2.203930 3.290709 0.981258 1.545174 0.000000 4.524389 4.695335 4.153787 5.867161 3.954874 3.924752 3.284662 5.181933 3.108070 2.708868 1.731553 4.288763 3.599661 3.167608 4.929868 4.293836 4.366671 2.709121 3.009773 2.794309 3.202616 1.816230 4.424275 5.221967 4.256504 0.000000 4.152527 4.248608 3.592239 5.511978 3.918953 4.015809 3.356105 4.432834 2.196538 3.023376 2.140362 4.549645 3.926299 3.294622 5.058738 3.610788 3.739830 1.727877 2.147664 3.241979 3.401455 2.329325 4.267092 5.098757 3.903297 0.990117 0.000000 5.445246 5.628902 4.959160 6.776032 4.878161 4.862658 4.139827 5.816132 3.680483 3.316887 2.340659 5.159115 4.415006 3.652885 5.816025 4.975301 5.170429 3.198631 3.642951 3.379713 3.768742 2.428279 4.929245 5.784263 4.848267 0.965319 1.566148 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9645,-.7232,.1458;-.9484,-1.6956,.3005;-2.0287,-.2899,-1.1935;-3.1915,-1.2662,.5319;-1.6421,.448,1.0127;-.8686,.315,1.6864;-1.5085,1.3521,.5414;1.4393,-2.8936,-1.6468;.8894,-.5939,-2.2051;-1.2395,2.7223,-.0544;-.3361,2.6529,-.4496;.2697,.2108,2.6545;1.0811,.5139,2.1613;-1.84,2.8795,-.7946;.4217,-.7213,2.8585;1.4112,-2.043,-1.1901;.6011,-2.0605,-.6524;.4494,.1988,-2.574;-.462,.1182,-2.2509;2.3996,1.0776,1.2771;2.8497,.2644,.9595;2.0415,1.5035,.4706;3.5653,-1.2777,.3683;3.6554,-1.8947,1.1049;2.8231,-1.6283,-.1693;1.2569,2.2434,-.9908;1.0421,1.5214,-1.6333;1.7469,2.9121,-1.4853; 0.6088213 0.4290099 0.4007110 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= 360 RedAO= T EigKep= 1.68D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 369 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557894638485 -936.557894638 1 9.335191305673e+02 -4.095452120688e+03 1.287600154472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT107.600S Fri May 5 11:02:23 2023 -24.65705 -24.65633 -24.64713 -19.16267 -19.14157 -19.13718 -19.13426 -19.13236 -19.12444 -19.12405 -19.11405 -6.87368 -1.21130 -1.16985 -1.16335 -1.06403 -1.03356 -1.02926 -1.02381 -1.01650 -1.01225 -1.00548 -0.99497 -0.59882 -0.58236 -0.55302 -0.54830 -0.54331 -0.53882 -0.53685 -0.53363 -0.52670 -0.52506 -0.51293 -0.50397 -0.44416 -0.43604 -0.42958 -0.42502 -0.42473 -0.41515 -0.41062 -0.40135 -0.39676 -0.39532 -0.39295 -0.37945 -0.37706 -0.36758 -0.33920 -0.33561 -0.33463 -0.32944 -0.32504 -0.32416 -0.31606 -0.00616 0.02064 0.02468 0.02860 0.05903 0.05981 0.07308 0.08312 0.09234 0.10912 0.11686 0.12140 0.12403 0.12686 0.13831 0.14106 0.14645 0.16036 0.16138 0.16877 0.17500 0.18044 0.18199 0.19241 0.19367 0.20310 0.20692 0.20883 0.21600 0.22542 0.22568 0.23184 0.24069 0.24900 0.24981 0.25421 0.26270 0.26397 0.27153 0.27335 0.28034 0.28461 0.28631 0.29102 0.29418 0.29860 0.30237 0.30511 0.30954 0.31271 0.31901 0.32720 0.34654 0.35568 0.36431 0.37716 0.38032 0.39504 0.40473 0.42728 0.43877 0.45481 0.46069 0.46598 0.47911 0.49460 0.50530 0.51116 0.53088 0.53737 0.54269 0.56110 0.56617 0.57029 0.57839 0.58442 0.59308 0.59755 0.60516 0.62607 0.63449 0.64373 0.65650 0.65886 0.67122 0.68077 0.72306 0.77044 0.93482 0.94139 0.95709 0.97486 0.98037 0.99227 0.99492 1.00941 1.01900 1.02668 1.03315 1.04889 1.05387 1.05835 1.06786 1.07290 1.08366 1.08773 1.09264 1.10662 1.11002 1.11821 1.13644 1.15153 1.15446 1.17190 1.23968 1.25018 1.26538 1.27170 1.28311 1.29159 1.30002 1.30573 1.31229 1.31781 1.32728 1.33685 1.34605 1.35023 1.36260 1.37700 1.38659 1.39146 1.39756 1.40852 1.42183 1.42586 1.43454 1.44183 1.45480 1.46825 1.48742 1.49775 1.49937 1.50623 1.52749 1.52980 1.55733 1.58126 1.60380 1.61116 1.61924 1.62894 1.63399 1.65843 1.67739 1.68708 1.70810 1.73070 1.73581 1.75324 1.78395 1.79582 1.82286 1.84365 1.87624 1.97548 2.01346 2.01785 2.02546 2.03664 2.04309 2.04483 2.09454 2.12132 2.20300 2.23703 2.25951 2.28088 2.28992 2.30060 2.31023 2.34281 2.36281 2.38454 2.40281 2.40801 2.44102 2.45670 2.57446 2.58953 2.60442 2.62606 2.64637 2.69053 2.70566 2.71685 2.74349 2.75271 2.77421 2.79081 2.80360 2.82542 2.85639 2.87896 3.07589 3.08327 3.08906 3.09916 3.10903 3.11561 3.12801 3.13533 3.14737 3.15665 3.16725 3.17414 3.17621 3.18879 3.22077 3.27862 3.29235 3.29713 3.30989 3.31767 3.32775 3.33736 3.36351 3.47799 3.61094 3.67867 3.68691 3.71091 3.72837 3.73181 3.75179 3.77823 3.79497 3.79923 3.80570 3.82001 3.82991 3.83810 3.86511 3.88262 3.90061 3.91615 3.92286 3.93060 3.93266 3.94229 3.94906 3.96148 3.97418 4.09182 4.22797 4.24194 4.36343 4.64643 4.65160 4.99303 4.99895 5.00741 5.03309 5.04382 5.05707 5.06357 5.08857 5.35838 5.37898 5.40185 5.41692 5.44238 5.45926 5.48685 5.56602 5.64722 5.65416 5.66106 5.66897 5.67761 5.68557 5.74593 5.79346 6.31794 6.32660 6.34334 6.38927 6.41692 6.45027 6.46667 6.61021 6.64968 14.54712 49.86312 49.88283 49.90632 49.92439 49.93185 49.94312 49.94567 49.96327 66.81820 66.83887 66.84733 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.136987 -0.487313 -0.485424 -0.396984 -0.987068 0.580190 0.578567 0.341221 0.372794 -0.730044 0.428722 -0.729281 0.438333 0.325137 0.315685 -0.678433 0.340352 -0.691284 0.318814 -0.782275 0.402318 0.384284 -0.732914 0.315918 0.414941 -0.754512 0.413900 0.347369 -0.00000 4.3260 -1.3362 -2.8142 5.3310 -98.6654 -57.0630 -80.0606 -16.9858 2.2262 -13.0716 -20.0690 21.5333 -1.4643 -16.9858 2.2262 -13.0716 -2.9938 -23.5525 8.9884 38.0335 13.7712 -14.7623 7.7461 -27.6019 -50.1737 -16.1995 -2149.2268 -870.7021 -1038.5913 -119.9356 50.5856 -55.6199 -60.5652 9.2204 -64.2366 -403.5138 -426.9305 -243.1348 -85.3045 -9.6696 -43.3505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-121 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF176 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5578946 RMSD=1.250e-09 Dipole=-0.3729905,1.529105,-1.386264 Quadrupole=17.6011737,-17.2639314,-0.3372423,7.9403076,-10.0253866,-5.4027705 PG=C01 [X(B1F3H16O8)] 0 0.4724407406 -2.0829801762 -0.1088971513 0 1.2921541088 -1.1795898577 -0.8257342174 0 -0.7839371203 -2.2074947937 -0.7348038499 0 1.0992025908 -3.3287922059 -0.0429733307 0 0.2689982585 -1.5528125005 1.2711915702 0 0.8590414999 -0.7468310064 1.5394916622 0 -0.6991931243 -1.3532309419 1.5542693265 0 0.8142383744 0.8781021737 -3.3685509634 0 -1.2160178058 0.5590986832 -2.0728274811 0 -2.0809073177 -0.9750391181 2.0567118443 0 -2.2902818981 -0.1225297693 1.6023664179 0 1.6462331686 0.4483536128 1.9820608609 0 1.1026309276 1.2456775874 1.7327166517 0 -2.7309607807 -1.6126198853 1.7340820534 0 2.4516264507 0.5055728469 1.4514125786 0 0.5376877262 0.989148196 -2.4498192878 0 0.9114483189 0.2305509385 -1.9697127475 0 -2.0470090765 0.1865590045 -1.7140309359 0 -1.7832048056 -0.6976139878 -1.4138215087 0 0.1104346669 2.542764806 1.3192495198 0 0.4694329825 2.8653602504 0.4638070025 0 -0.7701722353 2.1712523944 1.1034041983 0 1.1548669441 3.3416076591 -1.1309604034 0 2.114179479 3.4195488004 -1.0593200432 0 1.0030096431 2.5206762467 -1.646595051 0 -2.3466076715 1.3599137973 0.7093583774 0 -2.2982707737 1.0082007051 -0.2149211801 0 -3.1567175832 1.8823419939 0.7606628348 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4724,-2.083,-.1089;1.2922,-1.1796,-.8257;-.7839,-2.2075,-.7348;1.0992,-3.3288,-.043;.269,-1.5528,1.2712;.859,-.7468,1.5395;-.6992,-1.3532,1.5543;.8142,.8781,-3.3686;-1.216,.5591,-2.0728;-2.0809,-.975,2.0567;-2.2903,-.1225,1.6024;1.6462,.4484,1.9821;1.1026,1.2457,1.7327;-2.731,-1.6126,1.7341;2.4516,.5056,1.4514;.5377,.9891,-2.4498;.9114,.2306,-1.9697;-2.047,.1866,-1.714;-1.7832,-.6976,-1.4138;.1104,2.5428,1.3193;.4694,2.8654,.4638;-.7702,2.1713,1.1034;1.1549,3.3416,-1.131;2.1142,3.4195,-1.0593;1.003,2.5207,-1.6466;-2.3466,1.3599,.7094;-2.2983,1.0082,-.2149;-3.1567,1.8823,.7607; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF176 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 937.7916790796 28 28 28 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) -0.0288324959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414885 0.000000 1.409166 2.318407 0.000000 1.396146 2.295434 2.298293 0.000000 1.492351 2.362888 2.358241 2.360164 0.000000 2.156836 2.443186 3.163121 3.037828 1.034283 0.000000 2.161338 3.108059 2.444750 3.112596 1.028280 1.672135 0.000000 4.417033 3.305816 4.360241 5.370161 5.266293 5.170232 5.612796 0.000000 3.699797 3.296848 3.103392 4.959461 4.224678 4.365796 4.132789 2.429527 0.000000 3.526611 4.441608 3.315666 4.479055 2.544193 2.993809 1.518095 6.422576 4.489399 0.000000 3.795316 4.454986 3.475416 4.947309 2.950475 3.211221 2.012089 5.945530 3.889179 0.988453 0.000000 3.486767 3.264856 4.510057 4.320513 2.531161 1.498000 2.988267 5.431938 4.964561 3.990388 3.995776 0.000000 3.855988 3.530370 4.644588 4.907022 2.956264 2.016621 3.167450 5.122618 4.508846 3.895057 3.660716 0.996695 0.000000 3.725533 4.788071 3.200027 4.557776 3.036050 3.698050 2.056136 6.693952 4.637238 0.966007 1.559460 4.844474 4.781871 0.000000 3.612804 3.060972 4.754908 4.331812 3.005544 2.027955 3.659699 5.104103 5.086723 4.806502 4.785707 0.966188 1.564185 5.605877 0.000000 3.862919 2.812525 3.860893 4.975220 4.514386 4.362510 4.800973 0.965857 1.844600 5.569910 5.064923 4.600314 4.228306 5.912554 4.372255 0.000000 3.001298 1.855295 3.216115 4.051728 3.754542 3.643149 4.185807 1.544513 2.155154 5.159432 4.809937 4.025402 3.843828 5.512034 3.761899 0.972455 0.000000 3.751652 3.715568 2.878494 5.004875 4.159430 4.461138 3.856079 3.376745 0.978809 3.945752 3.339642 5.231603 4.787696 3.948964 5.509948 2.804673 2.969811 0.000000 2.951272 3.167961 1.933738 4.136496 3.486000 3.963073 3.227147 3.612556 1.528174 3.494309 3.112112 4.960474 4.690963 3.412444 5.252716 3.050410 2.903732 0.970299 0.000000 4.854706 4.455709 5.252047 6.108068 4.098927 3.380881 3.986165 5.024133 4.147360 4.209605 3.598248 2.680402 1.684590 5.051023 3.106251 4.099043 4.099418 4.405344 4.642801 0.000000 4.981373 4.324512 5.361106 6.246676 4.495809 3.789039 4.511242 4.330710 3.820223 4.877525 4.223722 3.087373 2.152776 5.648754 3.236210 3.466129 3.613809 4.272170 4.614613 0.982206 0.000000 4.594808 4.382112 4.748960 5.921084 3.869973 3.370418 3.553913 4.917416 3.589744 3.539205 2.796629 3.095066 2.181769 4.308148 3.643568 3.966518 4.004774 3.675223 3.948804 0.979836 1.558041 0.000000 5.562056 4.533568 5.891387 6.758776 5.523626 4.892255 5.717474 3.345400 3.774992 6.266173 5.598247 4.278231 3.549126 6.917550 4.048868 2.766652 3.231320 4.532804 5.002758 2.780740 1.799976 3.172994 0.000000 5.820347 4.677859 6.337824 6.899510 5.793130 5.068325 6.125793 3.671695 4.505506 6.827943 6.247413 4.277496 3.680274 7.523377 3.861205 3.213357 3.527759 5.310024 5.680344 3.231306 2.309163 3.815115 0.965136 0.000000 4.882589 3.801235 5.136160 6.066064 5.064145 4.566013 5.305675 2.387219 2.992247 5.953575 5.328044 4.227931 3.613211 6.515800 3.969482 1.790886 2.314619 3.841258 4.263164 3.097323 2.203930 3.290709 0.981258 1.545174 0.000000 4.524389 4.695335 4.153787 5.867161 3.954874 3.924752 3.284662 5.181933 3.108070 2.708868 1.731553 4.288763 3.599661 3.167608 4.929868 4.293836 4.366671 2.709121 3.009773 2.794309 3.202616 1.816230 4.424275 5.221967 4.256504 0.000000 4.152527 4.248608 3.592239 5.511978 3.918953 4.015809 3.356105 4.432834 2.196538 3.023376 2.140362 4.549645 3.926299 3.294622 5.058738 3.610788 3.739830 1.727877 2.147664 3.241979 3.401455 2.329325 4.267092 5.098757 3.903297 0.990117 0.000000 5.445246 5.628902 4.959160 6.776032 4.878161 4.862658 4.139827 5.816132 3.680483 3.316887 2.340659 5.159115 4.415006 3.652885 5.816025 4.975301 5.170429 3.198631 3.642951 3.379713 3.768742 2.428279 4.929245 5.784263 4.848267 0.965319 1.566148 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9645,-.7232,.1458;-.9484,-1.6956,.3005;-2.0287,-.2899,-1.1935;-3.1915,-1.2662,.5319;-1.6421,.448,1.0127;-.8686,.315,1.6864;-1.5085,1.3521,.5414;1.4393,-2.8936,-1.6468;.8894,-.5939,-2.2051;-1.2395,2.7223,-.0544;-.3361,2.6529,-.4496;.2697,.2108,2.6545;1.0811,.5139,2.1613;-1.84,2.8795,-.7946;.4217,-.7213,2.8585;1.4112,-2.043,-1.1901;.6011,-2.0605,-.6524;.4494,.1988,-2.574;-.462,.1182,-2.2509;2.3996,1.0776,1.2771;2.8497,.2644,.9595;2.0415,1.5035,.4706;3.5653,-1.2777,.3683;3.6554,-1.8947,1.1049;2.8231,-1.6283,-.1693;1.2569,2.2434,-.9908;1.0421,1.5214,-1.6333;1.7469,2.9121,-1.4853; 0.6088213 0.4290099 0.4007110 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= 360 RedAO= T EigKep= 1.68D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 370 369 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557894638485 -936.557894638 1 9.335191305673e+02 -4.095452120688e+03 1.287600154472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6579 161.90 0.0216 0.000 56 57 0.68235 -936.276470704 2 Singlet-A 7.8274 158.40 0.0204 0.000 54 57 0.34866 55 57 0.58225 3 Singlet-A 7.8719 157.50 0.0827 0.000 54 57 0.58245 55 57 -0.33086 55 58 -0.13982 4 Singlet-A 7.9801 155.37 0.0323 0.000 52 57 -0.10250 53 57 0.66105 53 59 0.13070 5 Singlet-A 8.0515 153.99 0.0635 0.000 51 57 -0.12267 52 57 0.64630 52 58 0.13746 53 57 0.12091 6 Singlet-A 8.1360 152.39 0.0873 0.000 50 58 -0.11382 51 57 0.65000 52 57 0.14019 7 Singlet-A 8.2377 150.51 0.0727 0.000 50 57 0.66159 50 58 -0.11468 51 58 -0.13971 8 Singlet-A 8.5416 145.15 0.0025 0.000 56 57 -0.10832 56 58 0.67219 56 62 0.11406 9 Singlet-A 8.6760 142.91 0.0143 0.000 55 58 -0.23778 56 57 -0.10843 56 59 0.61279 56 61 0.13384 10 Singlet-A 8.7129 142.30 0.0102 0.000 54 58 0.44840 54 59 -0.14160 55 58 0.48013 56 59 0.13284 11 Singlet-A 8.7336 141.96 0.0216 0.000 54 58 -0.21504 56 60 0.61840 12 Singlet-A 8.7520 141.66 0.0050 0.000 54 58 0.41468 55 57 0.13608 55 58 -0.35553 55 59 -0.10171 55 62 -0.12572 56 58 -0.10245 56 59 -0.22984 56 60 0.25384 13 Singlet-A 8.8456 140.17 0.0206 0.000 53 57 0.14160 53 58 0.54362 53 59 -0.33101 53 61 -0.10709 55 59 0.10903 14 Singlet-A 8.8946 139.39 0.0430 0.000 49 57 0.32005 50 57 0.15848 50 58 0.15145 51 58 0.40077 51 59 -0.12258 52 58 0.19721 54 59 -0.20656 55 59 -0.15800 15 Singlet-A 8.8985 139.33 0.0064 0.000 49 57 0.13438 51 58 0.22408 54 58 0.15203 54 59 0.42853 55 59 0.37836 16 Singlet-A 8.9450 138.61 0.0007 0.000 52 58 0.12045 54 60 0.47845 55 59 0.21621 55 60 0.39777 17 Singlet-A 8.9649 138.30 0.0030 0.000 50 58 0.11469 52 58 0.13703 53 58 -0.20185 54 59 -0.38590 54 60 -0.13134 55 59 0.42084 55 60 -0.13467 18 Singlet-A 8.9763 138.12 0.0205 0.000 51 58 -0.18165 51 60 0.11112 52 57 -0.17357 52 58 0.51303 52 60 -0.17585 54 59 0.17074 55 59 -0.11445 55 60 -0.20146 19 Singlet-A 8.9953 137.83 0.0117 0.000 49 57 0.10437 50 58 -0.32330 53 58 0.23514 53 59 0.41448 53 61 0.14409 54 59 -0.18999 55 59 0.15187 20 Singlet-A 9.0100 137.61 0.0165 0.000 50 58 -0.10309 52 58 0.12372 54 60 -0.44260 55 60 0.48194 PT5483.300S Fri May 5 11:13:50 2023 -24.65705 -24.65633 -24.64713 -19.16267 -19.14157 -19.13718 -19.13426 -19.13236 -19.12444 -19.12405 -19.11405 -6.87368 -1.21130 -1.16985 -1.16335 -1.06403 -1.03356 -1.02926 -1.02381 -1.01650 -1.01225 -1.00548 -0.99497 -0.59882 -0.58236 -0.55302 -0.54830 -0.54331 -0.53882 -0.53685 -0.53363 -0.52670 -0.52506 -0.51293 -0.50397 -0.44416 -0.43604 -0.42958 -0.42502 -0.42473 -0.41515 -0.41062 -0.40135 -0.39676 -0.39532 -0.39295 -0.37945 -0.37706 -0.36758 -0.33920 -0.33561 -0.33463 -0.32944 -0.32504 -0.32416 -0.31606 -0.00616 0.02064 0.02468 0.02860 0.05903 0.05981 0.07308 0.08312 0.09234 0.10912 0.11686 0.12140 0.12403 0.12686 0.13831 0.14106 0.14645 0.16036 0.16138 0.16877 0.17500 0.18044 0.18199 0.19241 0.19367 0.20310 0.20692 0.20883 0.21600 0.22542 0.22568 0.23184 0.24069 0.24900 0.24981 0.25421 0.26270 0.26397 0.27153 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6.46667 6.61021 6.64968 14.54712 49.86312 49.88283 49.90632 49.92439 49.93185 49.94312 49.94567 49.96327 66.81820 66.83887 66.84733 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.136987 -0.487313 -0.485424 -0.396984 -0.987068 0.580190 0.578567 0.341221 0.372794 -0.730044 0.428722 -0.729281 0.438333 0.325137 0.315685 -0.678433 0.340352 -0.691284 0.318814 -0.782275 0.402318 0.384284 -0.732914 0.315918 0.414941 -0.754512 0.413900 0.347369 -0.00000 4.3260 -1.3362 -2.8142 5.3310 -98.6654 -57.0630 -80.0606 -16.9858 2.2262 -13.0716 -20.0690 21.5333 -1.4643 -16.9858 2.2262 -13.0716 -2.9938 -23.5525 8.9884 38.0335 13.7712 -14.7623 7.7461 -27.6019 -50.1737 -16.1995 -2149.2268 -870.7021 -1038.5913 -119.9356 50.5856 -55.6199 -60.5652 9.2204 -64.2366 -403.5138 -426.9305 -243.1348 -85.3045 -9.6696 -43.3505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-121 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF176 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5578946 RMSD=1.250e-09 PG=C01 [X(B1F3H16O8)] 0 0.4724407406 -2.0829801762 -0.1088971513 0 1.2921541088 -1.1795898577 -0.8257342174 0 -0.7839371203 -2.2074947937 -0.7348038499 0 1.0992025908 -3.3287922059 -0.0429733307 0 0.2689982585 -1.5528125005 1.2711915702 0 0.8590414999 -0.7468310064 1.5394916622 0 -0.6991931243 -1.3532309419 1.5542693265 0 0.8142383744 0.8781021737 -3.3685509634 0 -1.2160178058 0.5590986832 -2.0728274811 0 -2.0809073177 -0.9750391181 2.0567118443 0 -2.2902818981 -0.1225297693 1.6023664179 0 1.6462331686 0.4483536128 1.9820608609 0 1.1026309276 1.2456775874 1.7327166517 0 -2.7309607807 -1.6126198853 1.7340820534 0 2.4516264507 0.5055728469 1.4514125786 0 0.5376877262 0.989148196 -2.4498192878 0 0.9114483189 0.2305509385 -1.9697127475 0 -2.0470090765 0.1865590045 -1.7140309359 0 -1.7832048056 -0.6976139878 -1.4138215087 0 0.1104346669 2.542764806 1.3192495198 0 0.4694329825 2.8653602504 0.4638070025 0 -0.7701722353 2.1712523944 1.1034041983 0 1.1548669441 3.3416076591 -1.1309604034 0 2.114179479 3.4195488004 -1.0593200432 0 1.0030096431 2.5206762467 -1.646595051 0 -2.3466076715 1.3599137973 0.7093583774 0 -2.2982707737 1.0082007051 -0.2149211801 0 -3.1567175832 1.8823419939 0.7606628348 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4724,-2.083,-.1089;1.2922,-1.1796,-.8257;-.7839,-2.2075,-.7348;1.0992,-3.3288,-.043;.269,-1.5528,1.2712;.859,-.7468,1.5395;-.6992,-1.3532,1.5543;.8142,.8781,-3.3686;-1.216,.5591,-2.0728;-2.0809,-.975,2.0567;-2.2903,-.1225,1.6024;1.6462,.4484,1.9821;1.1026,1.2457,1.7327;-2.731,-1.6126,1.7341;2.4516,.5056,1.4514;.5377,.9891,-2.4498;.9114,.2306,-1.9697;-2.047,.1866,-1.714;-1.7832,-.6976,-1.4138;.1104,2.5428,1.3193;.4694,2.8654,.4638;-.7702,2.1713,1.1034;1.1549,3.3416,-1.131;2.1142,3.4195,-1.0593;1.003,2.5207,-1.6466;-2.3466,1.3599,.7094;-2.2983,1.0082,-.2149;-3.1567,1.8823,.7607; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF176 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 937.7916790796 28 28 28 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) -0.0288324959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414885 0.000000 1.409166 2.318407 0.000000 1.396146 2.295434 2.298293 0.000000 1.492351 2.362888 2.358241 2.360164 0.000000 2.156836 2.443186 3.163121 3.037828 1.034283 0.000000 2.161338 3.108059 2.444750 3.112596 1.028280 1.672135 0.000000 4.417033 3.305816 4.360241 5.370161 5.266293 5.170232 5.612796 0.000000 3.699797 3.296848 3.103392 4.959461 4.224678 4.365796 4.132789 2.429527 0.000000 3.526611 4.441608 3.315666 4.479055 2.544193 2.993809 1.518095 6.422576 4.489399 0.000000 3.795316 4.454986 3.475416 4.947309 2.950475 3.211221 2.012089 5.945530 3.889179 0.988453 0.000000 3.486767 3.264856 4.510057 4.320513 2.531161 1.498000 2.988267 5.431938 4.964561 3.990388 3.995776 0.000000 3.855988 3.530370 4.644588 4.907022 2.956264 2.016621 3.167450 5.122618 4.508846 3.895057 3.660716 0.996695 0.000000 3.725533 4.788071 3.200027 4.557776 3.036050 3.698050 2.056136 6.693952 4.637238 0.966007 1.559460 4.844474 4.781871 0.000000 3.612804 3.060972 4.754908 4.331812 3.005544 2.027955 3.659699 5.104103 5.086723 4.806502 4.785707 0.966188 1.564185 5.605877 0.000000 3.862919 2.812525 3.860893 4.975220 4.514386 4.362510 4.800973 0.965857 1.844600 5.569910 5.064923 4.600314 4.228306 5.912554 4.372255 0.000000 3.001298 1.855295 3.216115 4.051728 3.754542 3.643149 4.185807 1.544513 2.155154 5.159432 4.809937 4.025402 3.843828 5.512034 3.761899 0.972455 0.000000 3.751652 3.715568 2.878494 5.004875 4.159430 4.461138 3.856079 3.376745 0.978809 3.945752 3.339642 5.231603 4.787696 3.948964 5.509948 2.804673 2.969811 0.000000 2.951272 3.167961 1.933738 4.136496 3.486000 3.963073 3.227147 3.612556 1.528174 3.494309 3.112112 4.960474 4.690963 3.412444 5.252716 3.050410 2.903732 0.970299 0.000000 4.854706 4.455709 5.252047 6.108068 4.098927 3.380881 3.986165 5.024133 4.147360 4.209605 3.598248 2.680402 1.684590 5.051023 3.106251 4.099043 4.099418 4.405344 4.642801 0.000000 4.981373 4.324512 5.361106 6.246676 4.495809 3.789039 4.511242 4.330710 3.820223 4.877525 4.223722 3.087373 2.152776 5.648754 3.236210 3.466129 3.613809 4.272170 4.614613 0.982206 0.000000 4.594808 4.382112 4.748960 5.921084 3.869973 3.370418 3.553913 4.917416 3.589744 3.539205 2.796629 3.095066 2.181769 4.308148 3.643568 3.966518 4.004774 3.675223 3.948804 0.979836 1.558041 0.000000 5.562056 4.533568 5.891387 6.758776 5.523626 4.892255 5.717474 3.345400 3.774992 6.266173 5.598247 4.278231 3.549126 6.917550 4.048868 2.766652 3.231320 4.532804 5.002758 2.780740 1.799976 3.172994 0.000000 5.820347 4.677859 6.337824 6.899510 5.793130 5.068325 6.125793 3.671695 4.505506 6.827943 6.247413 4.277496 3.680274 7.523377 3.861205 3.213357 3.527759 5.310024 5.680344 3.231306 2.309163 3.815115 0.965136 0.000000 4.882589 3.801235 5.136160 6.066064 5.064145 4.566013 5.305675 2.387219 2.992247 5.953575 5.328044 4.227931 3.613211 6.515800 3.969482 1.790886 2.314619 3.841258 4.263164 3.097323 2.203930 3.290709 0.981258 1.545174 0.000000 4.524389 4.695335 4.153787 5.867161 3.954874 3.924752 3.284662 5.181933 3.108070 2.708868 1.731553 4.288763 3.599661 3.167608 4.929868 4.293836 4.366671 2.709121 3.009773 2.794309 3.202616 1.816230 4.424275 5.221967 4.256504 0.000000 4.152527 4.248608 3.592239 5.511978 3.918953 4.015809 3.356105 4.432834 2.196538 3.023376 2.140362 4.549645 3.926299 3.294622 5.058738 3.610788 3.739830 1.727877 2.147664 3.241979 3.401455 2.329325 4.267092 5.098757 3.903297 0.990117 0.000000 5.445246 5.628902 4.959160 6.776032 4.878161 4.862658 4.139827 5.816132 3.680483 3.316887 2.340659 5.159115 4.415006 3.652885 5.816025 4.975301 5.170429 3.198631 3.642951 3.379713 3.768742 2.428279 4.929245 5.784263 4.848267 0.965319 1.566148 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9645,-.7232,.1458;-.9484,-1.6956,.3005;-2.0287,-.2899,-1.1935;-3.1915,-1.2662,.5319;-1.6421,.448,1.0127;-.8686,.315,1.6864;-1.5085,1.3521,.5414;1.4393,-2.8936,-1.6468;.8894,-.5939,-2.2051;-1.2395,2.7223,-.0544;-.3361,2.6529,-.4496;.2697,.2108,2.6545;1.0811,.5139,2.1613;-1.84,2.8795,-.7946;.4217,-.7213,2.8585;1.4112,-2.043,-1.1901;.6011,-2.0605,-.6524;.4494,.1988,-2.574;-.462,.1182,-2.2509;2.3996,1.0776,1.2771;2.8497,.2644,.9595;2.0415,1.5035,.4706;3.5653,-1.2777,.3683;3.6554,-1.8947,1.1049;2.8231,-1.6283,-.1693;1.2569,2.2434,-.9908;1.0421,1.5214,-1.6333;1.7469,2.9121,-1.4853; 0.6088213 0.4290099 0.4007110 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= 612 RedAO= T EigKep= 4.59D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 670 666 666 666 670 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564104330818 -936.601353463126 -0.037249132308 -936.601522397720 -0.000168934594 -936.601678890626 -0.000156492906 -936.601688519559 -0.000009628933 -936.601689380580 -0.000000861021 -936.601689414146 -0.000000033566 -936.601689424814 -0.000000010668 -936.601689424882 -0.000000000068 -936.601689425 9 9.333958079704e+02 -4.095755338283e+03 1.287982899878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2351.600S Fri May 5 11:18:45 2023 -24.65494 -24.65416 -24.64528 -19.16078 -19.14116 -19.13683 -19.13385 -19.13201 -19.12428 -19.12387 -19.11390 -6.86311 -1.20730 -1.16660 -1.16015 -1.06187 -1.03252 -1.02820 -1.02267 -1.01532 -1.01112 -1.00438 -0.99394 -0.59533 -0.58005 -0.55133 -0.54712 -0.54137 -0.53728 -0.53564 -0.53248 -0.52567 -0.52332 -0.50989 -0.50119 -0.44311 -0.43567 -0.42877 -0.42454 -0.42364 -0.41467 -0.41028 -0.40095 -0.39622 -0.39505 -0.39251 -0.37908 -0.37668 -0.36704 -0.33913 -0.33561 -0.33467 -0.32952 -0.32523 -0.32439 -0.31631 -0.00680 0.01983 0.02406 0.02757 0.05670 0.05836 0.07145 0.08169 0.09019 0.10640 0.11437 0.11959 0.12230 0.12498 0.13640 0.13907 0.14542 0.15803 0.15994 0.16561 0.17290 0.17776 0.17955 0.18691 0.18818 0.19697 0.20287 0.20584 0.21097 0.21929 0.21991 0.22729 0.23313 0.24177 0.24548 0.24842 0.25704 0.25982 0.26506 0.26875 0.27245 0.27478 0.27726 0.28400 0.28793 0.29157 0.29497 0.29908 0.30206 0.30272 0.30908 0.31696 0.33151 0.34515 0.35797 0.36232 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1.42291 1.42565 1.42965 1.43938 1.45060 1.46567 1.48071 1.49340 1.51063 1.52152 1.52830 1.54200 1.54455 1.55433 1.56065 1.56897 1.58152 1.58287 1.59438 1.59575 1.60874 1.61859 1.63598 1.64140 1.65925 1.66852 1.67777 1.68418 1.71963 1.72731 1.74101 1.75668 1.75977 1.79252 1.80090 1.82010 1.83829 1.85120 1.86758 1.88451 1.89828 1.91755 1.96756 1.97187 2.01405 2.02519 2.04610 2.07076 2.09012 2.10835 2.17905 2.19539 2.21008 2.22074 2.24747 2.25877 2.27855 2.29517 2.30728 2.32143 2.32906 2.36711 2.37981 2.43748 2.50681 2.54516 2.61527 2.62513 2.69170 2.70435 2.71457 2.74122 2.75713 2.76331 2.78234 2.80067 2.80531 2.81914 2.82477 2.84350 2.84771 2.88615 2.91174 2.93391 2.95817 2.98727 3.02541 3.10817 3.11918 3.14993 3.15530 3.18003 3.19027 3.20656 3.22915 3.25308 3.26116 3.27487 3.30861 3.31232 3.31942 3.34021 3.34543 3.35458 3.36956 3.37532 3.38641 3.39802 3.41608 3.42403 3.43247 3.45229 3.45818 3.46741 3.48408 3.49085 3.49630 3.51165 3.52051 3.53239 3.55127 3.55823 3.56695 3.57741 3.61855 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5.75017 5.75991 5.77336 5.79637 5.80888 5.84525 5.88215 5.92748 5.93609 5.96089 5.97330 6.11145 6.41268 6.46433 6.48660 6.49502 6.53801 6.57402 6.64071 6.64391 6.64667 6.65420 6.67271 6.70864 6.71186 6.74829 6.76208 6.80010 6.86558 6.87841 6.92153 6.92369 6.93236 6.94903 6.96202 6.97407 6.98753 6.99771 7.00738 7.01497 7.02736 7.03703 7.04930 7.07934 7.09168 7.11253 7.14395 7.15890 7.16822 7.22586 7.35096 7.36637 7.39275 7.43367 7.43807 7.67341 8.04124 8.04893 14.37466 14.38551 14.39219 14.39402 14.39888 14.40200 14.41474 14.41843 14.42164 14.42657 14.42972 14.43157 14.43777 14.44407 14.44586 14.45416 14.45998 14.46449 14.48232 14.48426 14.50083 14.50812 14.51989 14.57738 14.67061 14.67204 14.68053 14.68352 14.68693 14.69014 14.70227 14.76906 14.92123 15.03451 15.04445 15.05027 15.06585 15.06859 15.07418 15.09215 15.98655 19.32301 19.34314 19.35356 19.35975 19.36988 19.38590 19.40426 19.42525 19.43487 19.46419 19.50774 19.55821 19.58076 19.61954 19.64569 50.00489 50.02415 50.02970 50.04264 50.05371 50.06599 50.09935 50.14586 66.98512 67.06332 67.06831 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.221866 -0.450246 -0.404309 -0.544943 -1.151533 0.706317 0.695285 0.302385 0.418158 -0.826780 0.508472 -0.854645 0.545569 0.292350 0.293123 -0.700010 0.389833 -0.778129 0.343535 -0.895153 0.456914 0.434771 -0.785998 0.292698 0.481787 -0.790271 0.489980 0.308972 -0.00000 4.3660 -1.0560 -2.6504 5.2155 -97.2703 -56.8340 -78.8982 -16.6339 1.9652 -12.4781 -19.6028 20.8335 -1.2307 -16.6339 1.9652 -12.4781 -0.5220 -21.4226 9.1022 37.0905 14.2945 -14.3322 8.0912 -26.2976 -48.5234 -15.5979 -2122.5494 -868.2809 -1023.3036 -118.2530 50.6009 -53.1707 -57.2157 7.5489 -61.9311 -402.2618 -423.2773 -242.1491 -82.2109 -10.2550 -42.3600 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-121 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF176 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6016894 RMSD=9.725e-09 Dipole=-0.404654,1.5630902,-1.2662825 Quadrupole=16.9735358,-16.8928934,-0.0806424,7.6949351,-9.6358814,-5.3777906 PG=C01 [X(B1F3H16O8)] 0 0.4724407406 -2.0829801762 -0.1088971513 0 1.2921541088 -1.1795898577 -0.8257342174 0 -0.7839371203 -2.2074947937 -0.7348038499 0 1.0992025908 -3.3287922059 -0.0429733307 0 0.2689982585 -1.5528125005 1.2711915702 0 0.8590414999 -0.7468310064 1.5394916622 0 -0.6991931243 -1.3532309419 1.5542693265 0 0.8142383744 0.8781021737 -3.3685509634 0 -1.2160178058 0.5590986832 -2.0728274811 0 -2.0809073177 -0.9750391181 2.0567118443 0 -2.2902818981 -0.1225297693 1.6023664179 0 1.6462331686 0.4483536128 1.9820608609 0 1.1026309276 1.2456775874 1.7327166517 0 -2.7309607807 -1.6126198853 1.7340820534 0 2.4516264507 0.5055728469 1.4514125786 0 0.5376877262 0.989148196 -2.4498192878 0 0.9114483189 0.2305509385 -1.9697127475 0 -2.0470090765 0.1865590045 -1.7140309359 0 -1.7832048056 -0.6976139878 -1.4138215087 0 0.1104346669 2.542764806 1.3192495198 0 0.4694329825 2.8653602504 0.4638070025 0 -0.7701722353 2.1712523944 1.1034041983 0 1.1548669441 3.3416076591 -1.1309604034 0 2.114179479 3.4195488004 -1.0593200432 0 1.0030096431 2.5206762467 -1.646595051 0 -2.3466076715 1.3599137973 0.7093583774 0 -2.2982707737 1.0082007051 -0.2149211801 0 -3.1567175832 1.8823419939 0.7606628348