Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization 8h2O-BF3/ CONF26 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:.3993,-1.8188,.1553;-.7352,-2.5769,-.0996;1.5012,-2.6246,.418;.6733,-1.0079,-.9576;.1468,-.9974,1.3767;.9693,-.4809,1.7113;-.6999,-.3415,1.3958;1.9968,2.0288,-.5348;-3.1511,-1.3934,-.6148;-1.7804,.5229,1.4816;-1.4771,1.371,1.0584;2.1701,.3262,2.1399;2.142,1.0863,1.5089;-2.4489,.167,.8585;2.9489,-.1839,1.8904;1.8294,2.3214,.3927;2.3582,3.1165,.5171;-3.3775,-.4603,-.535;-4.3406,-.435,-.508;-1.5842,1.1177,-2.1084;-.7977,.5645,-2.0645;-2.264,.5933,-1.6516;2.0942,1.4774,-2.1568;1.9188,.5359,-2.0488;1.2788,1.8223,-2.5367;-.9372,2.6774,.1496;-1.1284,2.2559,-.7112;.0331,2.6208,.2438; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084098/Gau-18160.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084098/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF26 #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/ CONF26 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 8 9 10 10 11 12 12 13 14 16 16 18 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 16 18 17 28 19 22 21 22 27 24 25 27 28 1.3881 1.3901 1.404 1.4935 1.0273 1.0711 1.5089 1.3864 0.9869 1.7159 0.9635 0.9951 0.9808 1.6805 0.9883 0.9639 1.6939 1.7882 0.9629 1.8271 0.9637 1.8965 0.9626 0.9725 1.8589 0.9637 0.9635 0.9773 0.9765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 17 9 9 9 14 14 19 21 21 22 8 8 24 11 11 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 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 28 17 28 28 14 19 22 19 22 22 22 27 27 24 25 25 27 28 28 111.4685 109.229 108.2009 109.2608 107.3592 111.3227 114.047 119.0134 108.6179 105.518 105.4054 104.2921 101.9662 106.6434 105.3449 111.8262 105.844 97.9717 114.561 110.7722 114.5275 106.3905 105.2235 110.5627 119.2047 87.6514 126.0599 103.8794 96.7334 98.5456 101.4003 102.097 103.8865 94.4833 102.8234 104.7303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 18 20 16 5 5 16 10 12 10 18 20 16 6 7 8 11 13 14 22 27 28 6 7 8 11 13 14 22 27 28 12 10 23 26 16 18 20 26 26 12 10 23 26 16 18 20 26 26 23 8 1 4 1 1 1 1 1 23 8 1 4 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.1692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.409 176.2902 173.2242 173.1413 171.1753 172.0452 169.6819 173.8791 178.921 182.6943 174.4815 175.8273 173.3694 188.9181 185.0994 188.3065 180.6385 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 11 11 11 7 7 14 14 6 6 6 15 15 15 13 13 17 17 28 28 8 8 13 13 17 17 9 9 14 14 19 19 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 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 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 16 16 16 16 16 16 23 23 23 23 23 23 26 26 26 26 26 26 20 20 20 20 20 20 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 22 9 19 22 27 28 27 28 8 17 28 8 17 28 24 25 24 25 24 25 11 27 11 27 11 27 21 27 21 27 21 27 11 28 11 28 173.2756 -56.3907 52.849 -176.8172 -66.6907 63.643 -85.3115 25.1825 47.8373 158.3314 79.2084 -30.6196 -54.8087 -164.6367 27.1799 147.912 -82.4856 135.1445 -104.1234 25.479 79.4875 -26.0187 -29.3611 -134.8673 -68.8993 168.4397 37.5238 41.248 -81.413 147.6711 25.6812 132.0211 153.6239 -100.0362 -88.6826 17.6573 108.5524 11.6843 -7.6253 -104.4933 -139.7024 123.4295 -29.9001 -127.5363 75.6726 -21.9636 -160.5476 101.8162 -78.2493 23.9422 26.2038 128.3953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 943.1146839678 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= 1.54D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 42 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00204 0.00234 0.00299 0.00355 0.00451 0.00502 0.00686 0.00712 0.00863 0.01063 0.01251 0.01358 0.01607 0.01858 0.02284 0.02420 0.02627 0.03195 0.03298 0.03436 0.03951 0.04235 0.04430 0.04632 0.04720 0.04816 0.05268 0.05460 0.05557 0.05817 0.05873 0.06077 0.06316 0.06652 0.06803 0.07082 0.07434 0.07839 0.08432 0.08508 0.08880 0.08936 0.09664 0.10204 0.10449 0.11333 0.11677 0.11895 0.12828 0.14396 0.15681 0.21497 0.23535 0.25354 0.27799 0.31362 0.32082 0.33582 0.40074 0.43650 0.44354 0.45948 0.47714 0.49296 0.49912 0.51051 0.51149 0.52458 0.54429 0.54684 0.54702 0.54873 0.54930 0.55053 0.55638 0.60737 0.72797 -2.15557471e-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 2.65708 2.63161 2.69422 2.80858 1.93926 1.97477 2.88602 2.78670 1.86426 3.31799 1.83383 1.86909 1.85159 3.31908 1.86715 1.82564 3.28030 3.45027 1.82431 3.47830 1.82428 3.54869 1.82980 1.84604 3.49166 1.83443 1.82574 1.85321 1.84875 1.94491 1.89636 1.88744 1.90657 1.89760 1.93117 2.01667 2.03625 1.89272 1.82294 1.79314 1.82446 1.84788 1.92587 1.84601 1.78085 1.85725 1.74129 2.04119 1.87108 2.11597 1.71666 1.85587 1.81707 2.23792 1.49482 2.24918 1.79704 1.70995 1.76578 1.76037 1.90185 1.82447 1.60124 1.84891 1.82922 3.16216 3.13372 2.93339 2.99392 3.00576 2.84069 2.88818 2.97410 3.01517 3.07952 3.16156 3.11645 3.06322 3.07202 3.23368 3.19194 3.27844 3.18045 3.13154 -0.89609 1.01726 -3.01037 -1.07660 1.17897 -1.54668 0.35599 0.76596 2.66864 1.40236 -0.59530 -0.91659 -2.91425 0.31430 2.35831 -1.49673 2.15273 -2.08644 0.34170 1.29672 -0.53505 -0.54249 -2.37426 -1.18489 3.06455 0.61760 0.83612 -1.19762 2.63861 0.70813 2.59500 2.86254 -1.53377 -1.18057 0.70630 1.80233 0.15421 -0.03003 -1.67815 -2.45793 2.17714 -0.24944 -1.97246 1.44848 -0.27453 -2.42295 2.13723 -1.32827 0.50190 0.48848 2.31864 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00017 -0.00038 -0.00013 -0.00033 -0.00002 0.00157 0.00030 0.00002 -0.00089 -0.00003 -0.00021 0.00014 0.00174 -0.00010 -0.00004 0.00003 -0.00168 -0.00005 -0.00072 -0.00005 0.00136 -0.00003 -0.00011 0.00083 -0.00006 -0.00001 -0.00009 0.00005 -0.00014 -0.00001 0.00006 -0.00000 -0.00013 0.00023 0.00017 0.00049 0.00045 -0.00022 -0.00026 0.00008 -0.00106 0.00058 -0.00006 0.00043 0.00015 -0.00158 0.00554 0.00266 -0.00737 0.00112 0.00011 -0.00231 -0.00555 -0.00120 0.00683 0.00017 -0.00036 0.00024 0.00139 0.00047 -0.00005 -0.00101 -0.00110 0.00011 0.00001 0.00070 -0.00021 -0.00062 -0.00120 0.00052 -0.00018 0.00068 0.00049 0.00065 -0.00007 -0.00000 0.00024 -0.00028 -0.00139 -0.00035 0.00059 -0.00064 -0.00136 0.00001 -0.00115 0.00022 -0.00121 0.00017 -0.00042 -0.00044 0.00102 0.00101 0.00262 0.00305 0.00114 0.00156 -0.00168 -0.00398 0.00078 -0.00182 -0.00412 0.00064 -0.00076 -0.00050 -0.00036 -0.00010 -0.00105 -0.00448 -0.00205 -0.00119 -0.00462 -0.00219 0.00064 0.00126 0.00764 0.00827 -0.00191 -0.00128 0.00188 0.00303 0.00127 0.00243 -0.00255 -0.00140 -0.00157 -0.00124 -0.00036 -0.00004 -0.00478 -0.00446 -0.00006 -0.00147 0.00012 -0.00129 0.00005 -0.00019 0.00034 0.00014 0.00029 -0.00003 -0.00142 -0.00019 -0.00000 0.00077 0.00003 0.00021 -0.00015 -0.00185 0.00011 0.00005 0.00002 0.00185 0.00005 0.00051 0.00005 -0.00199 0.00002 0.00015 -0.00069 0.00006 0.00001 0.00009 -0.00004 0.00013 0.00002 -0.00008 0.00003 0.00013 -0.00023 -0.00020 -0.00043 -0.00034 0.00018 0.00029 -0.00011 0.00095 -0.00069 0.00002 -0.00067 -0.00016 0.00181 -0.00573 -0.00258 0.00747 -0.00102 -0.00013 0.00248 0.00577 0.00122 -0.00719 -0.00016 0.00028 -0.00024 -0.00122 -0.00043 0.00005 0.00112 0.00121 -0.00014 -0.00004 -0.00072 0.00016 0.00059 0.00119 -0.00060 0.00057 -0.00083 -0.00060 -0.00057 0.00002 -0.00008 -0.00027 0.00036 0.00144 0.00030 -0.00056 0.00071 0.00131 0.00016 0.00112 -0.00003 0.00114 -0.00001 0.00013 0.00012 -0.00118 -0.00120 -0.00223 -0.00249 -0.00094 -0.00120 0.00197 0.00449 -0.00066 0.00205 0.00457 -0.00057 0.00083 0.00057 0.00041 0.00015 0.00076 0.00446 0.00195 0.00069 0.00439 0.00188 -0.00057 -0.00112 -0.00791 -0.00846 0.00190 0.00135 -0.00209 -0.00335 -0.00130 -0.00256 0.00260 0.00133 0.00148 0.00119 0.00036 0.00007 0.00479 0.00450 -0.00022 0.00131 -0.00042 0.00111 0.00006 -0.00002 -0.00004 0.00001 -0.00005 -0.00005 0.00015 0.00012 0.00001 -0.00012 0.00000 0.00001 -0.00001 -0.00011 0.00001 0.00001 0.00005 0.00017 0.00000 -0.00021 0.00001 -0.00063 -0.00000 0.00003 0.00014 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00007 0.00011 -0.00004 0.00003 -0.00002 -0.00011 -0.00011 -0.00004 -0.00024 0.00001 0.00023 -0.00019 0.00008 0.00011 0.00010 -0.00002 0.00018 0.00021 0.00002 -0.00037 0.00001 -0.00009 0.00000 0.00018 0.00004 0.00001 0.00011 0.00011 -0.00003 -0.00003 -0.00002 -0.00005 -0.00003 -0.00001 -0.00009 0.00040 -0.00015 -0.00011 0.00007 -0.00004 -0.00008 -0.00003 0.00008 0.00005 -0.00005 0.00003 0.00007 -0.00005 0.00017 -0.00003 0.00020 -0.00006 0.00016 -0.00029 -0.00032 -0.00016 -0.00019 0.00039 0.00056 0.00020 0.00037 0.00029 0.00051 0.00012 0.00023 0.00046 0.00007 0.00007 0.00007 0.00005 0.00005 -0.00029 -0.00002 -0.00010 -0.00051 -0.00023 -0.00031 0.00007 0.00015 -0.00027 -0.00019 -0.00001 0.00007 -0.00020 -0.00031 -0.00002 -0.00013 0.00003 -0.00007 -0.00009 -0.00005 -0.00001 0.00003 0.00000 0.00004 -0.00028 -0.00016 -0.00030 -0.00017 2.65714 2.63159 2.69418 2.80858 1.93921 1.97472 2.88617 2.78682 1.86427 3.31787 1.83384 1.86910 1.85157 3.31898 1.86716 1.82564 3.28035 3.45044 1.82432 3.47810 1.82429 3.54805 1.82979 1.84607 3.49180 1.83443 1.82574 1.85320 1.84876 1.94490 1.89637 1.88741 1.90660 1.89760 1.93117 2.01665 2.03632 1.89283 1.82290 1.79317 1.82444 1.84777 1.92576 1.84598 1.78062 1.85726 1.74152 2.04100 1.87116 2.11608 1.71676 1.85585 1.81725 2.23812 1.49484 2.24881 1.79705 1.70986 1.76578 1.76054 1.90189 1.82447 1.60135 1.84902 1.82918 3.16214 3.13370 2.93334 2.99389 3.00576 2.84061 2.88858 2.97395 3.01506 3.07960 3.16152 3.11637 3.06319 3.07211 3.23373 3.19190 3.27847 3.18052 3.13148 -0.89592 1.01723 -3.01017 -1.07666 1.17912 -1.54697 0.35566 0.76581 2.66844 1.40275 -0.59474 -0.91639 -2.91388 0.31458 2.35882 -1.49661 2.15297 -2.08599 0.34177 1.29679 -0.53498 -0.54243 -2.37421 -1.18518 3.06454 0.61750 0.83562 -1.19785 2.63830 0.70820 2.59515 2.86227 -1.53396 -1.18058 0.70637 1.80214 0.15391 -0.03005 -1.67828 -2.45790 2.17706 -0.24953 -1.97251 1.44848 -0.27450 -2.42294 2.13727 -1.32855 0.50174 0.48819 2.31847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001363 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.074525e-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 8 9 10 10 11 12 12 13 14 16 16 18 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 16 18 17 28 19 22 21 22 27 24 25 27 28 1.4061 1.3926 1.4257 1.4862 1.0262 1.045 1.5272 1.4747 0.9865 1.7558 0.9704 0.9891 0.9798 1.7564 0.9881 0.9661 1.7359 1.8258 0.9654 1.8406 0.9654 1.8779 0.9683 0.9769 1.8477 0.9707 0.9661 0.9807 0.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 17 9 9 9 14 14 19 21 21 22 8 8 24 11 11 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 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 28 17 28 28 14 19 22 19 22 22 22 27 27 24 25 25 27 28 28 111.4351 108.6536 108.1424 109.2387 108.7245 110.6478 115.5468 116.6685 108.4449 104.447 102.7392 104.534 105.8758 110.3443 105.7687 102.0353 106.4127 99.7686 116.9518 107.2051 121.236 98.3575 106.3333 104.1107 128.2232 85.6469 128.8686 102.9628 97.9727 101.1716 100.8616 108.9679 104.5343 91.7443 105.9347 104.8065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 18 20 16 5 5 16 10 12 10 18 20 6 7 8 11 13 14 22 27 28 6 7 8 11 13 14 22 27 12 10 23 26 16 18 20 26 26 12 10 23 26 16 18 20 26 23 8 1 4 1 1 1 1 1 23 8 1 4 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.1787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5487 168.0709 171.5389 172.2176 162.7597 165.4805 170.4034 172.7565 176.4437 181.144 178.5593 175.5093 176.014 185.2762 182.8848 187.8408 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 11 11 11 7 7 14 14 6 6 6 15 15 15 13 13 17 17 28 28 8 8 13 13 17 17 9 9 14 14 19 19 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 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 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 16 16 16 16 16 16 23 23 23 23 23 23 26 26 26 26 26 26 20 20 20 20 20 20 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 22 9 19 22 27 28 27 28 8 17 28 8 17 28 24 25 24 25 24 25 11 27 11 27 11 27 21 27 21 27 21 27 11 28 11 179.4238 -51.3419 58.2844 -172.4813 -61.6844 67.5498 -88.6185 20.3966 43.8864 152.9015 80.3494 -34.1082 -52.5165 -166.9741 18.008 135.1211 -85.7565 123.3426 -119.5443 19.5782 74.2968 -30.6562 -31.0822 -136.0352 -67.8891 175.5861 35.3859 47.9064 -68.6184 151.1814 40.5728 148.6827 164.0115 -87.8786 -67.6418 40.4682 103.2661 8.8359 -1.7206 -96.1509 -140.8291 124.7407 -14.292 -113.0134 82.992 -15.7293 -138.8245 122.4541 -76.104 28.7565 27.988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0296443967 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:.3993,-1.8188,.1553;-.7352,-2.5769,-.0996;1.5012,-2.6246,.418;.6733,-1.0079,-.9576;.1468,-.9974,1.3768;.9693,-.4809,1.7113;-.6999,-.3415,1.3958;1.9968,2.0288,-.5348;-3.151,-1.3934,-.6148;-1.7804,.5229,1.4816;-1.4771,1.371,1.0584;2.1701,.3262,2.14;2.142,1.0863,1.5089;-2.4489,.167,.8585;2.9489,-.1839,1.8904;1.8294,2.3214,.3927;2.3582,3.1165,.5171;-3.3775,-.4603,-.535;-4.3406,-.435,-.508;-1.5842,1.1177,-2.1084;-.7977,.5646,-2.0645;-2.264,.5933,-1.6516;2.0942,1.4774,-2.1568;1.9188,.5359,-2.0487;1.2787,1.8223,-2.5367;-.9372,2.6774,.1496;-1.1284,2.2559,-.7112;.0331,2.6208,.2438; 0.000000 1.388128 0.000000 1.390116 2.296039 0.000000 1.404026 2.276389 2.278456 0.000000 1.493474 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1.756382 4.330273 3.686650 3.068986 5.104391 2.813375 3.444559 4.160742 4.954259 2.814200 3.079261 3.100251 4.064872 3.988938 3.953538 0.000000 4.324841 4.739247 5.564942 3.591050 4.001735 4.094541 3.357384 3.140075 4.049691 2.881717 2.037513 4.626081 4.015084 2.933629 5.303474 3.150214 3.867070 3.609299 4.413660 1.847708 2.201797 2.251167 3.656914 3.505545 3.398213 0.980674 0.000000 4.558262 5.322562 5.597851 3.959032 3.893256 3.604910 3.387585 2.231001 5.074155 3.148365 2.232816 3.643379 2.879467 3.638942 4.362453 1.840639 2.482502 4.781353 5.647755 3.226844 3.232753 3.662359 3.455914 3.491972 3.505967 0.978315 1.552155 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:-1.0435,1.5004,.216;-2.3995,1.1305,.251;-.8837,2.8684,.4218;-.3498,.7875,1.2374;-.5035,1.1534,-1.1245;.4843,1.3856,-1.2774;-.6691,.1771,-1.4585;2.9204,-.3,.582;-2.9781,-.7454,.1424;-.8784,-1.1978,-1.9489;-.1004,-1.7032,-1.6059;1.9583,1.6584,-1.5698;2.4585,.915,-1.1533;-1.6323,-1.5085,-1.4058;2.2488,2.4587,-1.1132;3.1031,-.4926,-.3682;4.0551,-.6358,-.4393;-2.8317,-1.6871,-.0408;-3.7049,-2.0983,-.0629;-.4933,-2.138,1.4942;-.3064,-1.1954,1.6139;-1.3453,-2.1335,1.0163;2.2624,.138,2.1498;1.3896,.4769,1.8937;2.0731,-.6683,2.6472;1.1859,-2.5193,-.7317;.6904,-2.4603,.1125;1.9081,-1.8651,-.644; 0.5863231 0.5127464 0.4057283 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= 371 371 371 371 371 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= 1.51D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 1.75198724e-01 -1.89813196e+00 4.92070413e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.001352912 0.005280604 0.006084619 -0.008940418 -0.005006982 -0.001172379 0.007619648 -0.006133172 0.001497183 0.001213780 0.008240507 -0.007052398 0.001040865 0.000697218 0.001476542 -0.002885752 -0.002094914 -0.002155895 0.002737487 -0.003158336 -0.000893978 0.000476240 0.000034392 -0.000681226 0.001574072 -0.003612261 -0.000499156 -0.002558669 0.002067551 0.001380779 -0.000287721 -0.000331433 0.000579560 0.001030083 0.000793376 0.002399999 -0.000306282 0.001291456 -0.000801161 -0.000883408 -0.000322250 -0.000947335 0.002302369 -0.001239046 0.000023984 -0.001515261 -0.000042163 0.000991206 0.001494161 0.002438905 0.000640712 0.001450512 0.002087991 -0.000063492 -0.002505085 0.000844557 -0.000196554 -0.000269628 0.003570647 -0.001081280 0.004349661 -0.003001943 0.000092677 -0.002829853 -0.001899164 0.001903132 0.002174422 0.001214502 0.000061696 -0.000792341 -0.004928038 0.001368681 -0.003026578 0.001544115 -0.002190263 -0.001406782 0.002322195 0.000723800 -0.000871007 -0.000872401 -0.002141540 0.002968396 0.000214088 0.000652086 0.008940418 0.002744859 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558939107425 -936.558958107473 -0.000019000048 -936.558958184166 -0.000000076692 -936.558958294798 -0.000000110633 -936.558958301526 -0.000000006728 -936.558958301641 -0.000000000115 -936.558958301710 -0.000000000069 -936.558958302 7 9.335084515753e+02 -4.127192750945e+03 1.303207724552e+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) PT29584.500S Fri May 5 10:52:55 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 1.015515 -0.427811 -0.444931 -0.454661 -0.981139 0.560368 0.630862 0.440195 0.321617 -0.818376 0.432464 -0.754215 0.453308 0.396058 0.322656 -0.774654 0.345066 -0.664208 0.353482 -0.664996 0.300119 0.390306 -0.604948 0.320501 0.309662 -0.775037 0.376251 0.396545 -0.00000 -24.65907 -24.65673 -24.65087 -19.16321 -19.14123 -19.13692 -19.13582 -19.13392 -19.12817 -19.12308 -19.11467 -6.87491 -1.21282 -1.16983 -1.16721 -1.06406 -1.03242 -1.03221 -1.02318 -1.01770 -1.01190 -1.01068 -0.99550 -0.59974 -0.58074 -0.55535 -0.55390 -0.54860 -0.53955 -0.53382 -0.53307 -0.52502 -0.52339 -0.51261 -0.50438 -0.44185 -0.43740 -0.43380 -0.43023 -0.42561 -0.41076 -0.40780 -0.40408 -0.40007 -0.39919 -0.38744 -0.38142 -0.38020 -0.37284 -0.33881 -0.33718 -0.33362 -0.33255 -0.32918 -0.32225 -0.31494 -0.00614 0.01793 0.02492 0.03165 0.06031 0.06703 0.07292 0.08370 0.09201 0.11098 0.11453 0.12393 0.12621 0.13755 0.13994 0.14631 0.15187 0.15783 0.16441 0.17397 0.17812 0.18314 0.18524 0.18928 0.19594 0.20211 0.20368 0.21170 0.21688 0.22279 0.22833 0.23505 0.24318 0.24664 0.25153 0.25320 0.25871 0.26342 0.26753 0.27063 0.27715 0.27996 0.28673 0.28705 0.28878 0.29387 0.29904 0.30447 0.30692 0.31202 0.32270 0.33492 0.34928 0.36298 0.37056 0.37643 0.39210 0.40424 0.41465 0.43796 0.44148 0.45509 0.45856 0.48486 0.49096 0.49801 0.50705 0.51385 0.52427 0.53816 0.54093 0.54926 0.56463 0.57865 0.58433 0.59154 0.59702 0.60261 0.61983 0.62711 0.64713 0.65148 0.66530 0.68007 0.68976 0.70148 0.72649 0.78463 0.92724 0.95274 0.95398 0.96316 0.97230 0.98136 0.98911 1.00278 1.01459 1.02689 1.03067 1.03607 1.04439 1.05299 1.05841 1.06305 1.07359 1.08459 1.09213 1.10082 1.10808 1.12185 1.13269 1.14273 1.15921 1.17977 1.23718 1.25163 1.26071 1.27118 1.27802 1.28706 1.29448 1.31397 1.31791 1.32694 1.33799 1.34482 1.35206 1.36064 1.37353 1.37831 1.38264 1.38954 1.39767 1.41116 1.41946 1.43951 1.44523 1.45756 1.46206 1.48195 1.49172 1.49715 1.51387 1.52533 1.55071 1.56456 1.58259 1.58977 1.60149 1.61743 1.62078 1.63089 1.64175 1.65943 1.68123 1.69610 1.70832 1.73035 1.73708 1.75600 1.77668 1.81536 1.83966 1.86888 1.87484 1.98709 2.00819 2.02153 2.03113 2.04704 2.05138 2.09625 2.12218 2.15141 2.17100 2.21725 2.26977 2.27810 2.29036 2.30517 2.33340 2.36345 2.37436 2.38176 2.39698 2.41128 2.42174 2.48273 2.53340 2.58303 2.62452 2.63952 2.67456 2.70407 2.70858 2.71080 2.73882 2.74565 2.76853 2.80088 2.83451 2.84342 2.87940 2.94105 3.06962 3.07781 3.08981 3.09994 3.11110 3.12015 3.13057 3.14036 3.14802 3.15191 3.16584 3.18480 3.18707 3.21009 3.22388 3.27828 3.29667 3.31301 3.31915 3.33084 3.33571 3.34826 3.37214 3.46858 3.60136 3.67977 3.69029 3.70065 3.70854 3.72399 3.74819 3.77424 3.79496 3.79732 3.81547 3.81859 3.82948 3.83320 3.87617 3.89197 3.90513 3.91651 3.92361 3.93054 3.93689 3.94382 3.94626 3.95140 3.97205 4.08122 4.23472 4.24871 4.39398 4.65127 4.66245 4.98762 4.99927 5.00222 5.02093 5.04293 5.05697 5.06858 5.09716 5.35333 5.38194 5.39314 5.41223 5.43099 5.45652 5.49921 5.56353 5.62670 5.63090 5.66010 5.66598 5.66883 5.72626 5.74415 5.79466 6.31907 6.32857 6.34500 6.39488 6.43045 6.44561 6.49484 6.62257 6.69609 14.55697 49.87957 49.89291 49.90453 49.91913 49.93233 49.93861 49.94372 49.98360 66.83024 66.84083 66.85081 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 1.030625 -0.427087 -0.411201 -0.470531 -0.920397 0.582088 0.596382 0.432524 0.322765 -0.794366 0.416753 -0.753014 0.439685 0.376432 0.326656 -0.764914 0.350464 -0.698398 0.375363 -0.663520 0.295957 0.373560 -0.657905 0.334990 0.316084 -0.771373 0.373289 0.389088 -0.00000 1.13202647e+00 -6.86767026e-01 6.55574006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8773 -1.7456 1.6663 3.7553 -46.0612 -93.9765 -88.4927 16.0227 1.6207 -5.9990 30.1156 -17.7997 -12.3159 16.0227 1.6207 -5.9990 12.3741 28.6347 33.9711 -1.1734 -46.7340 -6.3396 0.0553 3.4203 -3.8079 -11.8645 -909.1021 -1440.1693 -806.2477 124.5066 -47.7044 168.9218 -26.3467 9.5460 -12.8594 -387.5299 -417.3938 -392.6290 -25.2684 22.8712 -50.4833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5589583 2.431E-9 1.343E-5 17.0569095,-9.9236247,-7.1332848,17.2515354,5.0193705,-0.6620404 C01 [X(B1F3H16O8)] 0.5233929 1.1784857 -0.7212083 0.000031866 -0.000013157 -0.000002570 0.000016576 -0.000006179 0.000015607 0.000009470 0.000019880 0.000018968 0.000010688 -0.000002572 0.000012552 0.000008386 0.000022891 0.000021795 -0.000008160 0.000005504 -0.000000561 0.000010035 -0.000003991 0.000002138 -0.000003930 0.000008125 -0.000009815 0.000011515 -0.000021801 0.000001853 -0.000006598 0.000002692 -0.000002831 -0.000012270 -0.000004351 -0.000007267 0.000006979 0.000037831 0.000002500 -0.000007581 0.000013315 0.000007118 -0.000002509 -0.000011443 -0.000010941 -0.000003748 0.000027826 0.000010531 -0.000025397 0.000018878 -0.000007254 -0.000021334 0.000021515 -0.000011064 0.000015233 -0.000022222 0.000009629 0.000010838 -0.000028844 -0.000007789 0.000000765 -0.000018282 -0.000009382 0.000005133 -0.000014383 -0.000002263 -0.000005375 -0.000030131 -0.000001442 -0.000003059 0.000008941 0.000012061 0.000004200 0.000000688 0.000000155 -0.000004230 -0.000003789 -0.000004333 -0.000019897 -0.000008651 -0.000013924 -0.000007122 -0.000004626 -0.000010240 -0.000010476 0.000006337 -0.000013231 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:.1862,-1.7766,.0291;-1.0496,-2.4171,-.1699;1.2244,-2.6978,.1421;.4387,-.918,-1.0807;.1038,-.9934,1.2895;.9555,-.4836,1.5502;-.7115,-.3472,1.3878;2.0348,2.1485,-.4844;-2.7061,-1.4162,-.5159;-1.8458,.5815,1.5471;-1.5284,1.4294,1.1487;2.1663,.3392,1.9854;2.1391,1.1663,1.4457;-2.4993,.2369,.9036;2.9846,-.1099,1.7365;1.8626,2.5307,.4087;2.462,3.2814,.5042;-3.2389,-.6054,-.5377;-4.1545,-.8855,-.6608;-1.5001,1.0974,-1.9886;-.7322,.5168,-1.8845;-2.2207,.5839,-1.5746;2.1322,1.1914,-1.9532;1.6542,.3911,-1.6821;1.5693,1.5932,-2.6277;-.9317,2.7785,.1955;-1.0977,2.2982,-.6432;.0411,2.7713,.2995; Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization 8h2O-BF3/ CONF26 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:.1862,-1.7766,.0291;-1.0496,-2.4171,-.1699;1.2244,-2.6978,.1421;.4387,-.918,-1.0807;.1038,-.9934,1.2895;.9555,-.4836,1.5502;-.7115,-.3472,1.3878;2.0348,2.1485,-.4844;-2.7061,-1.4162,-.5159;-1.8458,.5815,1.5471;-1.5284,1.4294,1.1487;2.1663,.3392,1.9854;2.1391,1.1663,1.4457;-2.4993,.2369,.9036;2.9846,-.1099,1.7365;1.8626,2.5307,.4087;2.462,3.2814,.5042;-3.2389,-.6054,-.5377;-4.1545,-.8855,-.6608;-1.5001,1.0974,-1.9886;-.7322,.5168,-1.8845;-2.2207,.5839,-1.5746;2.1322,1.1914,-1.9532;1.6542,.3911,-1.6821;1.5693,1.5932,-2.6277;-.9317,2.7785,.1955;-1.0977,2.2982,-.6432;.0411,2.7713,.2995; Optimization 8h2O-BF3/ CONF26 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/CONF26/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 8 9 10 10 11 12 12 13 14 16 16 18 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 16 18 17 28 19 22 21 22 27 24 25 27 28 1.4061 1.3926 1.4257 1.4862 1.0262 1.045 1.5272 1.4747 0.9865 1.7558 0.9704 0.9891 0.9798 1.7564 0.9881 0.9661 1.7359 1.8258 0.9654 1.8406 0.9654 1.8779 0.9683 0.9769 1.8477 0.9707 0.9661 0.9807 0.9783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 17 9 9 9 14 14 19 21 21 22 8 8 24 11 11 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 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 28 17 28 28 14 19 22 19 22 22 22 27 27 24 25 25 27 28 28 111.4351 108.6536 108.1424 109.2387 108.7245 110.6478 115.5468 116.6685 108.4449 104.447 102.7392 104.534 105.8758 110.3443 105.7687 102.0353 106.4127 99.7686 116.9518 107.2051 121.236 98.3575 106.3333 104.1107 128.2232 85.6469 128.8686 102.9628 97.9727 101.1716 100.8616 108.9679 104.5343 91.7443 105.9347 104.8065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 18 20 16 5 5 16 10 12 10 18 20 16 6 7 8 11 13 14 22 27 28 6 7 8 11 13 14 22 27 28 12 10 23 26 16 18 20 26 26 12 10 23 26 16 18 20 26 26 23 8 1 4 1 1 1 1 1 23 8 1 4 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.1787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5487 168.0709 171.5389 172.2176 162.7597 165.4805 170.4034 172.7565 176.4437 181.144 178.5593 175.5093 176.014 185.2762 182.8848 187.8408 182.2263 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 11 11 11 7 7 14 14 6 6 6 15 15 15 13 13 17 17 28 28 8 8 13 13 17 17 9 9 14 14 19 19 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 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 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 16 16 16 16 16 16 23 23 23 23 23 23 26 26 26 26 26 26 20 20 20 20 20 20 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 22 9 19 22 27 28 27 28 8 17 28 8 17 28 24 25 24 25 24 25 11 27 11 27 11 27 21 27 21 27 21 27 11 28 11 28 179.4238 -51.3419 58.2844 -172.4813 -61.6844 67.5498 -88.6185 20.3966 43.8864 152.9015 80.3494 -34.1082 -52.5165 -166.9741 18.008 135.1211 -85.7565 123.3426 -119.5443 19.5782 74.2968 -30.6562 -31.0822 -136.0352 -67.8891 175.5861 35.3859 47.9064 -68.6184 151.1814 40.5728 148.6827 164.0115 -87.8786 -67.6418 40.4682 103.2661 8.8359 -1.7206 -96.1509 -140.8291 124.7407 -14.292 -113.0134 82.992 -15.7293 -138.8245 122.4541 -76.104 28.7565 27.988 132.8485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00102 0.00136 0.00165 0.00201 0.00244 0.00263 0.00288 0.00317 0.00499 0.00560 0.00579 0.00609 0.00666 0.00763 0.00842 0.00885 0.00925 0.00963 0.01021 0.01082 0.01131 0.01166 0.01252 0.01307 0.01318 0.01408 0.01458 0.01601 0.01609 0.01723 0.01844 0.01967 0.02121 0.02181 0.02293 0.02648 0.02971 0.03146 0.03997 0.04348 0.04876 0.05063 0.05461 0.05620 0.05915 0.06373 0.06564 0.07358 0.08163 0.09462 0.09663 0.12270 0.14668 0.18214 0.19468 0.26201 0.27724 0.29202 0.32803 0.33784 0.38700 0.40309 0.42749 0.44052 0.45436 0.46115 0.46816 0.47694 0.49237 0.49699 0.50137 0.51156 0.52362 0.52403 0.52653 0.52713 0.66045 Angle between quadratic step and forces= 68.22 degrees. 1 2 0.00069361 0.00000068 0.00000072 0.00000027 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 2.65708 2.63161 2.69422 2.80858 1.93926 1.97477 2.88602 2.78670 1.86426 3.31799 1.83383 1.86909 1.85159 3.31908 1.86715 1.82564 3.28030 3.45027 1.82431 3.47830 1.82428 3.54869 1.82980 1.84604 3.49166 1.83443 1.82574 1.85321 1.84875 1.94491 1.89636 1.88744 1.90657 1.89760 1.93117 2.01667 2.03625 1.89272 1.82294 1.79314 1.82446 1.84788 1.92587 1.84601 1.78085 1.85725 1.74129 2.04119 1.87108 2.11597 1.71666 1.85587 1.81707 2.23792 1.49482 2.24918 1.79704 1.70995 1.76578 1.76037 1.90185 1.82447 1.60124 1.84891 1.82922 3.16216 3.13372 2.93339 2.99392 3.00576 2.84069 2.88818 2.97410 3.01517 3.07952 3.16156 3.11645 3.06322 3.07202 3.23368 3.19194 3.27844 3.18045 3.13154 -0.89609 1.01726 -3.01037 -1.07660 1.17897 -1.54668 0.35599 0.76596 2.66864 1.40236 -0.59530 -0.91659 -2.91425 0.31430 2.35831 -1.49673 2.15273 -2.08644 0.34170 1.29672 -0.53505 -0.54249 -2.37426 -1.18489 3.06455 0.61760 0.83612 -1.19762 2.63861 0.70813 2.59500 2.86254 -1.53377 -1.18057 0.70630 1.80233 0.15421 -0.03003 -1.67815 -2.45793 2.17714 -0.24944 -1.97246 1.44848 -0.27453 -2.42295 2.13723 -1.32827 0.50190 0.48848 2.31864 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 -0.00009 0.00018 -0.00014 -0.00013 0.00055 0.00045 0.00004 -0.00044 -0.00001 -0.00001 -0.00002 0.00007 -0.00006 -0.00000 0.00053 -0.00011 0.00000 -0.00052 0.00000 -0.00107 -0.00002 0.00007 0.00031 -0.00000 0.00001 -0.00002 0.00003 0.00004 0.00006 -0.00007 0.00007 -0.00006 -0.00004 -0.00010 0.00002 0.00011 0.00013 -0.00002 -0.00003 -0.00018 -0.00037 -0.00002 -0.00062 -0.00001 -0.00006 0.00020 0.00084 -0.00052 0.00061 0.00003 0.00016 0.00171 -0.00002 -0.00207 0.00001 0.00013 0.00003 0.00057 0.00012 -0.00002 0.00004 -0.00010 -0.00002 -0.00006 0.00014 0.00008 0.00000 -0.00030 -0.00012 0.00086 -0.00012 -0.00026 0.00027 -0.00002 -0.00011 -0.00003 0.00007 0.00006 -0.00005 0.00018 -0.00010 -0.00020 -0.00013 -0.00017 -0.00010 -0.00019 -0.00012 -0.00025 -0.00023 -0.00021 -0.00019 0.00111 0.00145 0.00102 0.00136 0.00020 0.00194 0.00011 0.00030 0.00205 0.00021 -0.00009 -0.00007 -0.00010 -0.00008 -0.00071 -0.00033 -0.00077 -0.00132 -0.00095 -0.00139 0.00016 0.00040 0.00008 0.00032 -0.00061 -0.00037 -0.00020 -0.00016 0.00032 0.00036 -0.00048 -0.00045 -0.00030 -0.00054 0.00030 0.00006 0.00117 0.00093 -0.00060 -0.00074 -0.00057 -0.00071 -0.00001 -0.00008 -0.00009 0.00018 -0.00014 -0.00013 0.00055 0.00045 0.00004 -0.00044 -0.00001 -0.00001 -0.00002 0.00007 -0.00006 -0.00000 0.00053 -0.00011 0.00000 -0.00052 0.00000 -0.00107 -0.00002 0.00007 0.00031 -0.00000 0.00001 -0.00002 0.00003 0.00004 0.00006 -0.00007 0.00007 -0.00006 -0.00004 -0.00010 0.00002 0.00011 0.00013 -0.00002 -0.00003 -0.00018 -0.00037 -0.00002 -0.00062 -0.00001 -0.00006 0.00020 0.00084 -0.00052 0.00061 0.00002 0.00016 0.00171 -0.00002 -0.00206 0.00001 0.00013 0.00003 0.00057 0.00012 -0.00002 0.00004 -0.00010 -0.00002 -0.00006 0.00014 0.00008 0.00000 -0.00030 -0.00012 0.00086 -0.00012 -0.00026 0.00027 -0.00002 -0.00011 -0.00003 0.00007 0.00006 -0.00005 0.00018 -0.00010 -0.00020 -0.00013 -0.00017 -0.00010 -0.00019 -0.00012 -0.00025 -0.00023 -0.00021 -0.00019 0.00111 0.00145 0.00102 0.00136 0.00020 0.00194 0.00011 0.00030 0.00205 0.00021 -0.00009 -0.00007 -0.00010 -0.00008 -0.00071 -0.00033 -0.00077 -0.00132 -0.00095 -0.00139 0.00016 0.00040 0.00008 0.00032 -0.00061 -0.00037 -0.00020 -0.00016 0.00032 0.00036 -0.00048 -0.00045 -0.00030 -0.00054 0.00030 0.00006 0.00117 0.00093 -0.00060 -0.00074 -0.00057 -0.00071 2.65706 2.63154 2.69413 2.80875 1.93912 1.97464 2.88657 2.78715 1.86430 3.31755 1.83383 1.86908 1.85157 3.31915 1.86709 1.82563 3.28083 3.45015 1.82431 3.47778 1.82428 3.54762 1.82978 1.84611 3.49197 1.83443 1.82574 1.85319 1.84878 1.94495 1.89642 1.88737 1.90664 1.89754 1.93113 2.01657 2.03627 1.89283 1.82307 1.79312 1.82444 1.84770 1.92550 1.84600 1.78023 1.85724 1.74123 2.04139 1.87192 2.11544 1.71728 1.85589 1.81723 2.23963 1.49480 2.24712 1.79705 1.71008 1.76581 1.76094 1.90197 1.82445 1.60128 1.84880 1.82919 3.16210 3.13386 2.93347 2.99392 3.00546 2.84057 2.88904 2.97398 3.01491 3.07979 3.16154 3.11634 3.06319 3.07210 3.23374 3.19190 3.27862 3.18034 3.13134 -0.89621 1.01709 -3.01046 -1.07679 1.17885 -1.54693 0.35576 0.76575 2.66844 1.40347 -0.59385 -0.91556 -2.91289 0.31449 2.36025 -1.49663 2.15304 -2.08440 0.34192 1.29663 -0.53513 -0.54258 -2.37434 -1.18560 3.06423 0.61683 0.83480 -1.19856 2.63722 0.70829 2.59540 2.86262 -1.53345 -1.18118 0.70593 1.80214 0.15405 -0.02971 -1.67779 -2.45841 2.17669 -0.24974 -1.97299 1.44879 -0.27447 -2.42177 2.13816 -1.32887 0.50115 0.48791 2.31793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.004034 0.000694 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.177368e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 953.9372283218 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) -0.0307437052 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.406065 0.000000 1.392590 2.312459 0.000000 1.425722 2.300448 2.297916 0.000000 1.486234 2.342501 2.340306 2.394986 0.000000 2.139504 3.273767 2.637687 2.716189 1.026212 0.000000 2.166814 2.612533 3.290082 2.782481 1.045002 1.680398 0.000000 4.368902 5.518794 4.953299 3.508034 4.092298 3.497528 4.156356 0.000000 2.965147 1.966073 4.186226 3.233710 3.366622 4.306476 2.957259 5.931609 0.000000 3.463278 3.545987 4.706833 3.791202 2.519526 2.996972 1.474660 4.652060 2.997877 0.000000 3.804176 4.094315 5.062092 3.788155 2.924738 3.160805 1.969943 3.985093 3.500736 0.989080 0.000000 3.496340 4.752286 3.675262 3.737115 2.552169 1.527213 3.018205 3.064430 5.751322 4.043211 3.942007 0.000000 3.805427 5.061488 4.179336 3.690284 2.971692 2.033273 3.227930 2.168083 5.830324 4.028829 3.688892 0.988054 0.000000 3.468511 3.208972 4.801883 3.728660 2.904990 3.587874 1.942140 5.112617 2.188683 0.979818 1.557155 4.790443 4.761529 0.000000 3.677495 5.023141 3.512368 3.882145 3.046128 2.071615 3.720035 3.306778 6.258056 4.883309 4.804409 0.966085 1.558324 5.557609 0.000000 4.637574 5.770296 5.273961 4.017329 4.035893 3.348460 3.983294 0.986524 6.107846 4.341413 3.641429 2.716795 1.735859 4.953077 3.161440 0.000000 5.566739 6.727469 6.116633 4.923477 4.944866 4.188006 4.900819 1.563135 7.058119 5.189795 4.446212 3.307301 2.337570 5.834631 3.645964 0.965385 0.000000 3.663874 2.865379 4.976081 3.730590 3.829241 4.686885 3.187765 5.949686 0.970423 2.774153 3.147998 6.039353 5.999585 1.825802 6.644457 6.062686 6.978024 0.000000 4.484587 3.496739 5.732547 4.612468 4.684975 5.582298 4.042388 6.895187 1.549375 3.515281 3.940697 6.960905 6.946653 2.539011 7.570658 7.001409 7.905562 0.965366 0.000000 3.895406 3.982716 5.134790 2.940194 4.205959 4.588326 3.756118 3.982849 3.152951 3.589842 3.154956 5.459824 5.004231 3.178579 5.953662 4.371400 5.165478 2.833384 3.569383 0.000000 3.124907 3.412998 4.274249 2.018828 3.613100 3.955608 3.384517 3.504152 3.083161 3.608441 3.266121 4.838290 4.444798 3.312796 5.226755 4.005934 4.853033 3.058936 3.895662 0.968286 0.000000 3.733207 3.514339 5.058206 3.093852 4.011843 4.581769 3.452612 4.663273 2.314460 3.144214 2.934421 5.655024 5.335642 2.517838 6.208053 4.939351 5.790153 1.877883 2.594924 0.976883 1.521921 0.000000 4.065094 5.130772 4.509929 2.842237 4.404822 4.057593 4.649223 1.755803 5.681004 5.333708 4.804012 4.029847 3.398925 5.524723 4.004173 2.728468 3.242820 5.837854 6.745801 3.633675 2.943524 4.411348 0.000000 3.127638 4.181308 3.612975 1.884880 3.626416 3.420696 3.945288 2.160449 4.861921 4.765919 4.384109 3.703402 3.258632 4.894968 3.702350 2.998682 3.712968 5.122991 6.034365 3.246888 2.398243 3.881174 0.970740 0.000000 4.508563 5.383488 5.118926 3.158701 4.917624 4.705898 5.009098 2.262526 5.638681 5.487782 4.887149 4.817685 4.135156 5.555434 4.893899 3.191326 3.668271 5.685125 6.540186 3.174163 2.647183 4.060981 0.966139 1.531827 0.000000 4.693220 5.209783 5.885677 4.143760 4.061598 4.004774 3.352580 3.107945 4.609798 2.736635 1.756382 4.330273 3.686650 3.068986 5.104391 2.813375 3.444559 4.160742 4.954259 2.814200 3.079261 3.100251 4.064872 3.988938 3.953538 0.000000 4.324841 4.739247 5.564942 3.591050 4.001735 4.094541 3.357384 3.140075 4.049691 2.881717 2.037513 4.626081 4.015084 2.933629 5.303474 3.150214 3.867070 3.609299 4.413660 1.847708 2.201797 2.251167 3.656914 3.505545 3.398213 0.980674 0.000000 4.558262 5.322562 5.597851 3.959032 3.893256 3.604910 3.387585 2.231001 5.074155 3.148365 2.232816 3.643379 2.879467 3.638942 4.362453 1.840639 2.482502 4.781353 5.647755 3.226844 3.232753 3.662359 3.455914 3.491972 3.505967 0.978315 1.552155 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:-1.0435,1.5004,.216;-2.3995,1.1305,.251;-.8837,2.8684,.4218;-.3498,.7875,1.2374;-.5035,1.1534,-1.1245;.4843,1.3856,-1.2774;-.6691,.1771,-1.4585;2.9204,-.3,.582;-2.9781,-.7454,.1424;-.8784,-1.1978,-1.9489;-.1004,-1.7032,-1.6059;1.9583,1.6584,-1.5698;2.4585,.915,-1.1533;-1.6323,-1.5085,-1.4058;2.2488,2.4587,-1.1132;3.1031,-.4926,-.3682;4.0551,-.6358,-.4393;-2.8317,-1.6871,-.0408;-3.7049,-2.0983,-.0629;-.4933,-2.138,1.4942;-.3064,-1.1954,1.6139;-1.3453,-2.1335,1.0163;2.2624,.138,2.1498;1.3896,.4769,1.8937;2.0731,-.6683,2.6472;1.1859,-2.5193,-.7317;.6904,-2.4603,.1125;1.9081,-1.8651,-.644; 0.5863231 0.5127464 0.4057283 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= 1.51D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558958301729 -936.558958302 1 9.335084624951e+02 -4.127192749121e+03 1.303207711808e+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= 880000000 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= 4.01D+01 1.17D+00. 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 1.52D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.14D-02 2.43D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.18D-04 8.71D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.17D-07 3.51D-05. 56 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.92D-10 1.05D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.90D-13 3.77D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.16D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.410 1.130 105.336 -0.919 -0.041 99.652 103.311 1.490 99.808 -0.497 0.053 92.547 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7817.300S Fri May 5 11:09:14 2023 -24.65907 -24.65673 -24.65087 -19.16321 -19.14123 -19.13692 -19.13582 -19.13392 -19.12817 -19.12308 -19.11467 -6.87491 -1.21282 -1.16983 -1.16721 -1.06406 -1.03242 -1.03221 -1.02318 -1.01770 -1.01190 -1.01068 -0.99550 -0.59974 -0.58074 -0.55535 -0.55390 -0.54860 -0.53955 -0.53382 -0.53307 -0.52502 -0.52339 -0.51261 -0.50438 -0.44185 -0.43740 -0.43380 -0.43023 -0.42561 -0.41076 -0.40780 -0.40408 -0.40007 -0.39919 -0.38744 -0.38142 -0.38020 -0.37284 -0.33881 -0.33718 -0.33362 -0.33255 -0.32918 -0.32225 -0.31495 -0.00614 0.01793 0.02492 0.03165 0.06031 0.06703 0.07292 0.08370 0.09201 0.11098 0.11453 0.12393 0.12621 0.13755 0.13994 0.14631 0.15187 0.15783 0.16441 0.17397 0.17812 0.18314 0.18524 0.18928 0.19594 0.20211 0.20368 0.21170 0.21688 0.22279 0.22833 0.23505 0.24318 0.24664 0.25153 0.25320 0.25871 0.26342 0.26753 0.27063 0.27715 0.27996 0.28673 0.28705 0.28878 0.29387 0.29904 0.30447 0.30692 0.31202 0.32270 0.33492 0.34928 0.36298 0.37056 0.37643 0.39210 0.40424 0.41465 0.43796 0.44148 0.45509 0.45856 0.48486 0.49096 0.49801 0.50705 0.51385 0.52427 0.53816 0.54093 0.54926 0.56463 0.57865 0.58433 0.59154 0.59702 0.60261 0.61983 0.62711 0.64713 0.65148 0.66530 0.68007 0.68976 0.70148 0.72649 0.78463 0.92724 0.95274 0.95398 0.96316 0.97230 0.98136 0.98911 1.00278 1.01459 1.02689 1.03067 1.03607 1.04439 1.05299 1.05841 1.06305 1.07359 1.08459 1.09213 1.10082 1.10808 1.12185 1.13269 1.14273 1.15921 1.17977 1.23718 1.25163 1.26071 1.27118 1.27802 1.28706 1.29448 1.31397 1.31791 1.32694 1.33799 1.34482 1.35206 1.36064 1.37353 1.37831 1.38264 1.38954 1.39767 1.41116 1.41946 1.43951 1.44523 1.45756 1.46206 1.48195 1.49172 1.49715 1.51387 1.52533 1.55071 1.56456 1.58259 1.58977 1.60149 1.61743 1.62078 1.63089 1.64175 1.65943 1.68123 1.69610 1.70832 1.73035 1.73708 1.75600 1.77668 1.81536 1.83966 1.86888 1.87484 1.98709 2.00819 2.02153 2.03113 2.04704 2.05138 2.09625 2.12218 2.15141 2.17100 2.21725 2.26977 2.27810 2.29036 2.30517 2.33340 2.36345 2.37436 2.38176 2.39698 2.41128 2.42174 2.48273 2.53340 2.58303 2.62452 2.63952 2.67456 2.70407 2.70858 2.71080 2.73882 2.74565 2.76853 2.80088 2.83451 2.84342 2.87940 2.94105 3.06962 3.07781 3.08981 3.09994 3.11110 3.12015 3.13057 3.14036 3.14802 3.15191 3.16584 3.18480 3.18707 3.21009 3.22388 3.27828 3.29667 3.31301 3.31915 3.33084 3.33571 3.34826 3.37214 3.46858 3.60136 3.67977 3.69029 3.70065 3.70854 3.72399 3.74819 3.77424 3.79496 3.79732 3.81547 3.81859 3.82948 3.83320 3.87617 3.89197 3.90513 3.91651 3.92361 3.93054 3.93689 3.94382 3.94626 3.95140 3.97205 4.08122 4.23472 4.24871 4.39398 4.65127 4.66245 4.98762 4.99927 5.00222 5.02093 5.04293 5.05697 5.06858 5.09716 5.35333 5.38194 5.39314 5.41223 5.43099 5.45652 5.49921 5.56353 5.62670 5.63090 5.66010 5.66598 5.66883 5.72626 5.74415 5.79466 6.31907 6.32857 6.34500 6.39488 6.43045 6.44561 6.49484 6.62257 6.69609 14.55697 49.87957 49.89291 49.90453 49.91913 49.93233 49.93861 49.94372 49.98360 66.83024 66.84083 66.85081 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 1.030626 -0.427087 -0.411201 -0.470531 -0.920398 0.582088 0.596383 0.432524 0.322765 -0.794365 0.416753 -0.753014 0.439685 0.376432 0.326656 -0.764914 0.350464 -0.698398 0.375363 -0.663520 0.295957 0.373560 -0.657905 0.334990 0.316084 -0.771373 0.373289 0.389088 -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 1.030626 -0.427087 -0.411201 -0.470531 0.258073 -0.001181 0.013328 0.018074 -0.000270 0.005996 -0.006831 -0.008996 -0.00000 1.13202679e+00 -6.86767095e-01 6.55574239e-01 1.09409993e+02 1.12985461e+00 1.05335828e+02 -9.19252135e-01 -4.12892575e-02 9.96517370e+01 -14.6696 0.0003 0.0008 0.0012 4.1458 19.0926 35.7881 41.0299 45.7860 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 35.0931 40.8432 45.7235 48.0351 62.4808 73.0159 79.7668 93.2082 104.1858 118.5268 133.7309 144.2050 159.2122 176.4194 195.9813 200.9829 213.9193 223.8700 236.9194 238.7984 261.4323 271.3535 274.6282 285.0937 316.7933 323.8606 334.1419 351.4766 376.6164 398.6933 424.6719 431.6103 473.2222 482.2360 493.0152 507.7637 521.2751 525.2911 569.2561 597.0561 610.5520 639.8290 738.7059 741.2938 754.2330 798.5330 825.1299 853.1631 929.3202 977.1264 1032.2555 1065.9398 1155.9283 1313.6843 1590.6214 1600.3114 1621.2506 1629.9294 1645.8186 1648.4193 1663.8596 1753.1935 2258.8051 2633.5585 3310.4280 3317.8871 3379.4687 3475.1150 3519.7294 3543.2160 3579.5910 3707.2391 3716.9953 3779.8252 3816.6486 3826.3715 3828.4786 3842.2079 7.1201 5.9296 6.4742 6.7585 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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 -936.5589583 1.925E-9 1.343E-5 0.209521 0.233292 -936.3256663 -936.3247221 -936.4018599 17.0569123,-9.9236277,-7.1332846,17.2515379,5.0193692,-0.6620404 C01 [X(B1F3H16O8)] 0.5233932 1.1784859 -0.7212086 2.2711283 -0.039988 -0.0136126 0.0129393 2.4014307 0.0340179 -0.0131872 0.0449846 2.4130197 -1.2406544 -0.248606 -0.1137499 -0.2460792 -0.7808906 -0.0480011 -0.1237314 -0.0551223 -0.6181026 -0.9756032 0.3908118 -0.0331706 0.3590602 -0.9517705 0.024443 -0.0294706 0.0147512 -0.6044748 -0.7010483 -0.1049792 0.1276887 -0.0999987 -0.9993969 0.4252887 0.1115634 0.4103069 -1.1341336 -1.589285 0.1074399 -0.0727299 0.1117739 -1.2937137 -0.4106052 -0.0601149 -0.4079815 -1.1615882 1.2638315 0.567195 0.3412982 0.5589883 0.6892788 0.1536756 0.3222979 0.141401 0.4940346 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0.000000718 0.000000138 -0.000004212 -0.000003806 -0.000004315 -0.000019947 -0.000008593 -0.000013889 -0.000007136 -0.000004674 -0.000010297 -0.000010405 0.000006329 -0.000013220 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:.1862,-1.7766,.0291;-1.0496,-2.4171,-.1699;1.2244,-2.6978,.1421;.4387,-.918,-1.0807;.1038,-.9934,1.2895;.9555,-.4836,1.5502;-.7115,-.3472,1.3878;2.0348,2.1485,-.4844;-2.7061,-1.4162,-.5159;-1.8458,.5815,1.5471;-1.5284,1.4294,1.1487;2.1663,.3392,1.9854;2.1391,1.1663,1.4457;-2.4993,.2369,.9036;2.9846,-.1099,1.7365;1.8626,2.5307,.4087;2.462,3.2814,.5042;-3.2389,-.6054,-.5377;-4.1545,-.8855,-.6608;-1.5001,1.0974,-1.9886;-.7322,.5168,-1.8845;-2.2207,.5839,-1.5746;2.1322,1.1914,-1.9532;1.6542,.3911,-1.6821;1.5693,1.5932,-2.6277;-.9317,2.7785,.1955;-1.0977,2.2982,-.6432;.0411,2.7713,.2995; 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:.1862,-1.7766,.0291;-1.0496,-2.4171,-.1699;1.2244,-2.6978,.1421;.4387,-.918,-1.0807;.1038,-.9934,1.2895;.9555,-.4836,1.5502;-.7115,-.3472,1.3878;2.0348,2.1485,-.4844;-2.7061,-1.4162,-.5159;-1.8458,.5815,1.5471;-1.5284,1.4294,1.1487;2.1663,.3392,1.9854;2.1391,1.1663,1.4457;-2.4993,.2369,.9036;2.9846,-.1099,1.7365;1.8626,2.5307,.4087;2.462,3.2814,.5042;-3.2389,-.6054,-.5377;-4.1545,-.8855,-.6608;-1.5001,1.0974,-1.9886;-.7322,.5168,-1.8845;-2.2207,.5839,-1.5746;2.1322,1.1914,-1.9532;1.6542,.3911,-1.6821;1.5693,1.5932,-2.6277;-.9317,2.7785,.1955;-1.0977,2.2982,-.6432;.0411,2.7713,.2995; 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/ CONF26 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 56 953.9372283218 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) -0.0307437052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406065 0.000000 1.392590 2.312459 0.000000 1.425722 2.300448 2.297916 0.000000 1.486234 2.342501 2.340306 2.394986 0.000000 2.139504 3.273767 2.637687 2.716189 1.026212 0.000000 2.166814 2.612533 3.290082 2.782481 1.045002 1.680398 0.000000 4.368902 5.518794 4.953299 3.508034 4.092298 3.497528 4.156356 0.000000 2.965147 1.966073 4.186226 3.233710 3.366622 4.306476 2.957259 5.931609 0.000000 3.463278 3.545987 4.706833 3.791202 2.519526 2.996972 1.474660 4.652060 2.997877 0.000000 3.804176 4.094315 5.062092 3.788155 2.924738 3.160805 1.969943 3.985093 3.500736 0.989080 0.000000 3.496340 4.752286 3.675262 3.737115 2.552169 1.527213 3.018205 3.064430 5.751322 4.043211 3.942007 0.000000 3.805427 5.061488 4.179336 3.690284 2.971692 2.033273 3.227930 2.168083 5.830324 4.028829 3.688892 0.988054 0.000000 3.468511 3.208972 4.801883 3.728660 2.904990 3.587874 1.942140 5.112617 2.188683 0.979818 1.557155 4.790443 4.761529 0.000000 3.677495 5.023141 3.512368 3.882145 3.046128 2.071615 3.720035 3.306778 6.258056 4.883309 4.804409 0.966085 1.558324 5.557609 0.000000 4.637574 5.770296 5.273961 4.017329 4.035893 3.348460 3.983294 0.986524 6.107846 4.341413 3.641429 2.716795 1.735859 4.953077 3.161440 0.000000 5.566739 6.727469 6.116633 4.923477 4.944866 4.188006 4.900819 1.563135 7.058119 5.189795 4.446212 3.307301 2.337570 5.834631 3.645964 0.965385 0.000000 3.663874 2.865379 4.976081 3.730590 3.829241 4.686885 3.187765 5.949686 0.970423 2.774153 3.147998 6.039353 5.999585 1.825802 6.644457 6.062686 6.978024 0.000000 4.484587 3.496739 5.732547 4.612468 4.684975 5.582298 4.042388 6.895187 1.549375 3.515281 3.940697 6.960905 6.946653 2.539011 7.570658 7.001409 7.905562 0.965366 0.000000 3.895406 3.982716 5.134790 2.940194 4.205959 4.588326 3.756118 3.982849 3.152951 3.589842 3.154956 5.459824 5.004231 3.178579 5.953662 4.371400 5.165478 2.833384 3.569383 0.000000 3.124907 3.412998 4.274249 2.018828 3.613100 3.955608 3.384517 3.504152 3.083161 3.608441 3.266121 4.838290 4.444798 3.312796 5.226755 4.005934 4.853033 3.058936 3.895662 0.968286 0.000000 3.733207 3.514339 5.058206 3.093852 4.011843 4.581769 3.452612 4.663273 2.314460 3.144214 2.934421 5.655024 5.335642 2.517838 6.208053 4.939351 5.790153 1.877883 2.594924 0.976883 1.521921 0.000000 4.065094 5.130772 4.509929 2.842237 4.404822 4.057593 4.649223 1.755803 5.681004 5.333708 4.804012 4.029847 3.398925 5.524723 4.004173 2.728468 3.242820 5.837854 6.745801 3.633675 2.943524 4.411348 0.000000 3.127638 4.181308 3.612975 1.884880 3.626416 3.420696 3.945288 2.160449 4.861921 4.765919 4.384109 3.703402 3.258632 4.894968 3.702350 2.998682 3.712968 5.122991 6.034365 3.246888 2.398243 3.881174 0.970740 0.000000 4.508563 5.383488 5.118926 3.158701 4.917624 4.705898 5.009098 2.262526 5.638681 5.487782 4.887149 4.817685 4.135156 5.555434 4.893899 3.191326 3.668271 5.685125 6.540186 3.174163 2.647183 4.060981 0.966139 1.531827 0.000000 4.693220 5.209783 5.885677 4.143760 4.061598 4.004774 3.352580 3.107945 4.609798 2.736635 1.756382 4.330273 3.686650 3.068986 5.104391 2.813375 3.444559 4.160742 4.954259 2.814200 3.079261 3.100251 4.064872 3.988938 3.953538 0.000000 4.324841 4.739247 5.564942 3.591050 4.001735 4.094541 3.357384 3.140075 4.049691 2.881717 2.037513 4.626081 4.015084 2.933629 5.303474 3.150214 3.867070 3.609299 4.413660 1.847708 2.201797 2.251167 3.656914 3.505545 3.398213 0.980674 0.000000 4.558262 5.322562 5.597851 3.959032 3.893256 3.604910 3.387585 2.231001 5.074155 3.148365 2.232816 3.643379 2.879467 3.638942 4.362453 1.840639 2.482502 4.781353 5.647755 3.226844 3.232753 3.662359 3.455914 3.491972 3.505967 0.978315 1.552155 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:-1.0435,1.5004,.216;-2.3995,1.1305,.251;-.8837,2.8684,.4218;-.3498,.7875,1.2374;-.5035,1.1534,-1.1245;.4843,1.3856,-1.2774;-.6691,.1771,-1.4585;2.9204,-.3,.582;-2.9781,-.7454,.1424;-.8784,-1.1978,-1.9489;-.1004,-1.7032,-1.6059;1.9583,1.6584,-1.5698;2.4585,.915,-1.1533;-1.6323,-1.5085,-1.4058;2.2488,2.4587,-1.1132;3.1031,-.4926,-.3682;4.0551,-.6358,-.4393;-2.8317,-1.6871,-.0408;-3.7049,-2.0983,-.0629;-.4933,-2.138,1.4942;-.3064,-1.1954,1.6139;-1.3453,-2.1335,1.0163;2.2624,.138,2.1498;1.3896,.4769,1.8937;2.0731,-.6683,2.6472;1.1859,-2.5193,-.7317;.6904,-2.4603,.1125;1.9081,-1.8651,-.644; 0.5863231 0.5127464 0.4057283 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= 1.51D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558958301751 -936.558958302 1 9.335084477883e+02 -4.127192744892e+03 1.303207722286e+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. PT108.100S Fri May 5 11:09:28 2023 -24.65907 -24.65673 -24.65087 -19.16321 -19.14123 -19.13692 -19.13582 -19.13392 -19.12817 -19.12308 -19.11467 -6.87491 -1.21282 -1.16983 -1.16721 -1.06406 -1.03242 -1.03221 -1.02318 -1.01770 -1.01190 -1.01068 -0.99550 -0.59974 -0.58074 -0.55535 -0.55390 -0.54860 -0.53955 -0.53382 -0.53307 -0.52502 -0.52339 -0.51261 -0.50438 -0.44185 -0.43740 -0.43380 -0.43023 -0.42561 -0.41076 -0.40780 -0.40408 -0.40007 -0.39919 -0.38744 -0.38142 -0.38020 -0.37284 -0.33881 -0.33718 -0.33362 -0.33255 -0.32918 -0.32225 -0.31494 -0.00614 0.01793 0.02492 0.03165 0.06031 0.06703 0.07292 0.08370 0.09201 0.11098 0.11453 0.12393 0.12621 0.13755 0.13994 0.14631 0.15187 0.15783 0.16441 0.17397 0.17812 0.18314 0.18524 0.18928 0.19594 0.20211 0.20368 0.21170 0.21688 0.22279 0.22833 0.23505 0.24318 0.24664 0.25153 0.25320 0.25871 0.26342 0.26753 0.27063 0.27715 0.27996 0.28673 0.28705 0.28878 0.29387 0.29904 0.30447 0.30692 0.31202 0.32270 0.33492 0.34928 0.36298 0.37056 0.37643 0.39210 0.40424 0.41465 0.43796 0.44148 0.45509 0.45856 0.48486 0.49096 0.49801 0.50705 0.51385 0.52427 0.53816 0.54093 0.54926 0.56463 0.57865 0.58433 0.59154 0.59702 0.60261 0.61983 0.62711 0.64713 0.65148 0.66530 0.68007 0.68976 0.70148 0.72649 0.78463 0.92724 0.95274 0.95398 0.96316 0.97230 0.98136 0.98911 1.00278 1.01459 1.02689 1.03067 1.03607 1.04439 1.05299 1.05841 1.06305 1.07359 1.08459 1.09213 1.10082 1.10808 1.12185 1.13269 1.14273 1.15921 1.17977 1.23718 1.25163 1.26071 1.27118 1.27802 1.28706 1.29448 1.31397 1.31791 1.32694 1.33799 1.34482 1.35206 1.36064 1.37353 1.37831 1.38264 1.38954 1.39767 1.41116 1.41946 1.43951 1.44523 1.45756 1.46206 1.48195 1.49172 1.49715 1.51387 1.52533 1.55071 1.56456 1.58259 1.58977 1.60149 1.61743 1.62078 1.63089 1.64175 1.65943 1.68123 1.69610 1.70832 1.73035 1.73708 1.75600 1.77668 1.81536 1.83966 1.86888 1.87484 1.98709 2.00819 2.02153 2.03113 2.04704 2.05138 2.09625 2.12218 2.15141 2.17100 2.21725 2.26977 2.27810 2.29036 2.30517 2.33340 2.36345 2.37436 2.38176 2.39698 2.41128 2.42174 2.48273 2.53340 2.58303 2.62452 2.63952 2.67456 2.70407 2.70858 2.71080 2.73882 2.74565 2.76853 2.80088 2.83451 2.84342 2.87940 2.94105 3.06962 3.07781 3.08981 3.09994 3.11110 3.12015 3.13057 3.14036 3.14802 3.15191 3.16584 3.18480 3.18707 3.21009 3.22388 3.27828 3.29667 3.31301 3.31915 3.33084 3.33571 3.34826 3.37214 3.46858 3.60136 3.67977 3.69029 3.70065 3.70854 3.72399 3.74819 3.77424 3.79496 3.79732 3.81547 3.81859 3.82948 3.83320 3.87617 3.89197 3.90513 3.91651 3.92361 3.93054 3.93689 3.94382 3.94626 3.95140 3.97205 4.08122 4.23472 4.24871 4.39398 4.65127 4.66245 4.98762 4.99927 5.00222 5.02093 5.04293 5.05697 5.06858 5.09716 5.35333 5.38194 5.39314 5.41223 5.43099 5.45652 5.49921 5.56353 5.62670 5.63090 5.66010 5.66598 5.66883 5.72626 5.74415 5.79466 6.31907 6.32857 6.34500 6.39488 6.43045 6.44561 6.49484 6.62257 6.69609 14.55697 49.87957 49.89291 49.90453 49.91913 49.93233 49.93861 49.94372 49.98360 66.83024 66.84083 66.85081 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 1.030625 -0.427087 -0.411200 -0.470531 -0.920397 0.582088 0.596382 0.432524 0.322765 -0.794366 0.416753 -0.753014 0.439685 0.376432 0.326656 -0.764914 0.350463 -0.698398 0.375363 -0.663520 0.295957 0.373560 -0.657905 0.334990 0.316084 -0.771372 0.373289 0.389088 -0.00000 2.8773 -1.7456 1.6663 3.7553 -46.0612 -93.9765 -88.4927 16.0227 1.6207 -5.9990 30.1156 -17.7997 -12.3159 16.0227 1.6207 -5.9990 12.3741 28.6347 33.9711 -1.1734 -46.7340 -6.3396 0.0553 3.4203 -3.8079 -11.8645 -909.1022 -1440.1693 -806.2477 124.5066 -47.7044 168.9218 -26.3467 9.5460 -12.8594 -387.5300 -417.3938 -392.6290 -25.2684 22.8712 -50.4833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5589583 RMSD=2.836e-09 Dipole=0.5233927,1.1784857,-0.7212082 Quadrupole=17.0569077,-9.9236219,-7.1332858,17.2515336,5.0193706,-0.6620404 PG=C01 [X(B1F3H16O8)] 0 0.1861811053 -1.7765982656 0.0290915883 0 -1.0496082569 -2.4171035406 -0.1698952488 0 1.2244477333 -2.6977543063 0.142149864 0 0.4387040176 -0.9179754815 -1.0807198684 0 0.1038480581 -0.9934119929 1.2895409752 0 0.9554782503 -0.4836366836 1.550244979 0 -0.711469843 -0.3471641344 1.3877769368 0 2.034818143 2.1484734936 -0.4843860309 0 -2.7060789129 -1.416198542 -0.5159253554 0 -1.8458119591 0.58154177 1.547139951 0 -1.5284423497 1.4293732431 1.1487212293 0 2.1662611357 0.3391739831 1.9854098399 0 2.1390576491 1.1663335974 1.4456706261 0 -2.4993012042 0.2368719545 0.9035586293 0 2.9845809502 -0.1099460111 1.7364857529 0 1.8626432779 2.5306627899 0.4086513659 0 2.4619587818 3.2814320684 0.504222008 0 -3.2388900119 -0.6054206355 -0.5376573563 0 -4.1544952479 -0.8854807392 -0.6608056875 0 -1.5000957832 1.0973585305 -1.9885885923 0 -0.7321765933 0.5167956322 -1.8845461823 0 -2.2207015899 0.5838635393 -1.5746439271 0 2.1321908238 1.1913533034 -1.9531553507 0 1.6541956118 0.3911284305 -1.6820516173 0 1.5692608419 1.5931947875 -2.6277353942 0 -0.9316771606 2.7785095764 0.195525643 0 -1.0976608551 2.2982039201 -0.6432101454 0 0.0410746976 2.7713243634 0.2994576725 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:.1862,-1.7766,.0291;-1.0496,-2.4171,-.1699;1.2244,-2.6978,.1421;.4387,-.918,-1.0807;.1038,-.9934,1.2895;.9555,-.4836,1.5502;-.7115,-.3472,1.3878;2.0348,2.1485,-.4844;-2.7061,-1.4162,-.5159;-1.8458,.5815,1.5471;-1.5284,1.4294,1.1487;2.1663,.3392,1.9854;2.1391,1.1663,1.4457;-2.4993,.2369,.9036;2.9846,-.1099,1.7365;1.8626,2.5307,.4087;2.462,3.2814,.5042;-3.2389,-.6054,-.5377;-4.1545,-.8855,-.6608;-1.5001,1.0974,-1.9886;-.7322,.5168,-1.8845;-2.2207,.5839,-1.5746;2.1322,1.1914,-1.9532;1.6542,.3911,-1.6821;1.5693,1.5932,-2.6277;-.9317,2.7785,.1955;-1.0977,2.2982,-.6432;.0411,2.7713,.2995; 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/ CONF26 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 56 953.9372283218 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) -0.0307437052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406065 0.000000 1.392590 2.312459 0.000000 1.425722 2.300448 2.297916 0.000000 1.486234 2.342501 2.340306 2.394986 0.000000 2.139504 3.273767 2.637687 2.716189 1.026212 0.000000 2.166814 2.612533 3.290082 2.782481 1.045002 1.680398 0.000000 4.368902 5.518794 4.953299 3.508034 4.092298 3.497528 4.156356 0.000000 2.965147 1.966073 4.186226 3.233710 3.366622 4.306476 2.957259 5.931609 0.000000 3.463278 3.545987 4.706833 3.791202 2.519526 2.996972 1.474660 4.652060 2.997877 0.000000 3.804176 4.094315 5.062092 3.788155 2.924738 3.160805 1.969943 3.985093 3.500736 0.989080 0.000000 3.496340 4.752286 3.675262 3.737115 2.552169 1.527213 3.018205 3.064430 5.751322 4.043211 3.942007 0.000000 3.805427 5.061488 4.179336 3.690284 2.971692 2.033273 3.227930 2.168083 5.830324 4.028829 3.688892 0.988054 0.000000 3.468511 3.208972 4.801883 3.728660 2.904990 3.587874 1.942140 5.112617 2.188683 0.979818 1.557155 4.790443 4.761529 0.000000 3.677495 5.023141 3.512368 3.882145 3.046128 2.071615 3.720035 3.306778 6.258056 4.883309 4.804409 0.966085 1.558324 5.557609 0.000000 4.637574 5.770296 5.273961 4.017329 4.035893 3.348460 3.983294 0.986524 6.107846 4.341413 3.641429 2.716795 1.735859 4.953077 3.161440 0.000000 5.566739 6.727469 6.116633 4.923477 4.944866 4.188006 4.900819 1.563135 7.058119 5.189795 4.446212 3.307301 2.337570 5.834631 3.645964 0.965385 0.000000 3.663874 2.865379 4.976081 3.730590 3.829241 4.686885 3.187765 5.949686 0.970423 2.774153 3.147998 6.039353 5.999585 1.825802 6.644457 6.062686 6.978024 0.000000 4.484587 3.496739 5.732547 4.612468 4.684975 5.582298 4.042388 6.895187 1.549375 3.515281 3.940697 6.960905 6.946653 2.539011 7.570658 7.001409 7.905562 0.965366 0.000000 3.895406 3.982716 5.134790 2.940194 4.205959 4.588326 3.756118 3.982849 3.152951 3.589842 3.154956 5.459824 5.004231 3.178579 5.953662 4.371400 5.165478 2.833384 3.569383 0.000000 3.124907 3.412998 4.274249 2.018828 3.613100 3.955608 3.384517 3.504152 3.083161 3.608441 3.266121 4.838290 4.444798 3.312796 5.226755 4.005934 4.853033 3.058936 3.895662 0.968286 0.000000 3.733207 3.514339 5.058206 3.093852 4.011843 4.581769 3.452612 4.663273 2.314460 3.144214 2.934421 5.655024 5.335642 2.517838 6.208053 4.939351 5.790153 1.877883 2.594924 0.976883 1.521921 0.000000 4.065094 5.130772 4.509929 2.842237 4.404822 4.057593 4.649223 1.755803 5.681004 5.333708 4.804012 4.029847 3.398925 5.524723 4.004173 2.728468 3.242820 5.837854 6.745801 3.633675 2.943524 4.411348 0.000000 3.127638 4.181308 3.612975 1.884880 3.626416 3.420696 3.945288 2.160449 4.861921 4.765919 4.384109 3.703402 3.258632 4.894968 3.702350 2.998682 3.712968 5.122991 6.034365 3.246888 2.398243 3.881174 0.970740 0.000000 4.508563 5.383488 5.118926 3.158701 4.917624 4.705898 5.009098 2.262526 5.638681 5.487782 4.887149 4.817685 4.135156 5.555434 4.893899 3.191326 3.668271 5.685125 6.540186 3.174163 2.647183 4.060981 0.966139 1.531827 0.000000 4.693220 5.209783 5.885677 4.143760 4.061598 4.004774 3.352580 3.107945 4.609798 2.736635 1.756382 4.330273 3.686650 3.068986 5.104391 2.813375 3.444559 4.160742 4.954259 2.814200 3.079261 3.100251 4.064872 3.988938 3.953538 0.000000 4.324841 4.739247 5.564942 3.591050 4.001735 4.094541 3.357384 3.140075 4.049691 2.881717 2.037513 4.626081 4.015084 2.933629 5.303474 3.150214 3.867070 3.609299 4.413660 1.847708 2.201797 2.251167 3.656914 3.505545 3.398213 0.980674 0.000000 4.558262 5.322562 5.597851 3.959032 3.893256 3.604910 3.387585 2.231001 5.074155 3.148365 2.232816 3.643379 2.879467 3.638942 4.362453 1.840639 2.482502 4.781353 5.647755 3.226844 3.232753 3.662359 3.455914 3.491972 3.505967 0.978315 1.552155 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:-1.0435,1.5004,.216;-2.3995,1.1305,.251;-.8837,2.8684,.4218;-.3498,.7875,1.2374;-.5035,1.1534,-1.1245;.4843,1.3856,-1.2774;-.6691,.1771,-1.4585;2.9204,-.3,.582;-2.9781,-.7454,.1424;-.8784,-1.1978,-1.9489;-.1004,-1.7032,-1.6059;1.9583,1.6584,-1.5698;2.4585,.915,-1.1533;-1.6323,-1.5085,-1.4058;2.2488,2.4587,-1.1132;3.1031,-.4926,-.3682;4.0551,-.6358,-.4393;-2.8317,-1.6871,-.0408;-3.7049,-2.0983,-.0629;-.4933,-2.138,1.4942;-.3064,-1.1954,1.6139;-1.3453,-2.1335,1.0163;2.2624,.138,2.1498;1.3896,.4769,1.8937;2.0731,-.6683,2.6472;1.1859,-2.5193,-.7317;.6904,-2.4603,.1125;1.9081,-1.8651,-.644; 0.5863231 0.5127464 0.4057283 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= 1.51D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558958301751 -936.558958302 1 9.335084477882e+02 -4.127192744892e+03 1.303207722286e+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 7.6246 162.61 0.0275 0.000 55 57 0.14309 56 57 0.67083 56 59 -0.12035 -936.278759578 2 Singlet-A 7.7650 159.67 0.0133 0.000 55 57 0.66148 55 59 -0.12362 56 57 -0.14731 3 Singlet-A 7.9480 155.99 0.0656 0.000 52 57 -0.19320 53 57 -0.39024 53 58 -0.11364 54 57 0.49988 4 Singlet-A 8.0127 154.73 0.0274 0.000 52 57 0.35071 52 58 0.12472 53 57 0.37027 54 57 0.43854 5 Singlet-A 8.0950 153.16 0.0658 0.000 50 57 0.12266 51 58 -0.14918 52 57 0.52213 53 57 -0.38027 54 57 -0.10422 54 58 0.10360 6 Singlet-A 8.1525 152.08 0.1022 0.000 50 58 -0.19438 51 57 0.63476 53 58 0.10204 7 Singlet-A 8.2217 150.80 0.0522 0.000 50 57 0.63600 51 58 -0.17635 8 Singlet-A 8.4381 146.93 0.0020 0.000 55 58 0.11031 56 58 0.68579 9 Singlet-A 8.5879 144.37 0.0022 0.000 55 58 0.67248 56 58 -0.11024 10 Singlet-A 8.6569 143.22 0.0095 0.000 56 57 0.13252 56 59 0.67247 11 Singlet-A 8.7668 141.42 0.0095 0.000 53 58 0.12389 54 58 0.44318 55 59 -0.15976 56 60 0.45285 12 Singlet-A 8.7904 141.04 0.0115 0.000 51 57 0.12754 51 58 0.12151 52 58 0.15573 53 58 -0.20770 54 58 -0.39186 55 59 -0.19361 56 60 0.40690 13 Singlet-A 8.8375 140.29 0.0076 0.000 55 57 0.10459 55 59 0.60144 55 60 -0.12610 56 60 0.28291 14 Singlet-A 8.8599 139.94 0.0414 0.000 50 57 -0.12260 50 58 -0.17968 51 57 -0.14801 51 58 -0.18522 52 58 -0.24637 53 58 0.40263 54 57 0.13006 54 58 -0.28497 56 60 0.10672 15 Singlet-A 8.8899 139.47 0.0021 0.000 49 57 0.13904 50 57 0.20294 50 58 0.11296 51 58 0.52319 53 57 -0.11237 53 58 0.28713 16 Singlet-A 8.9451 138.61 0.0149 0.000 51 58 -0.10833 52 57 -0.15795 52 58 0.54832 53 58 0.34679 17 Singlet-A 8.9643 138.31 0.0025 0.000 50 58 0.55297 51 57 0.15680 51 58 -0.15204 52 58 -0.11604 53 59 -0.16395 54 59 0.12108 54 60 0.10065 18 Singlet-A 8.9950 137.84 0.0114 0.000 50 58 -0.14134 52 59 -0.24388 53 58 -0.10451 53 59 -0.23933 53 60 0.11227 54 59 0.39268 54 60 -0.13343 55 60 -0.31927 19 Singlet-A 9.0028 137.72 0.0062 0.000 54 59 0.32545 54 60 -0.10997 55 59 0.10965 55 60 0.56829 20 Singlet-A 9.0444 137.08 0.0117 0.000 52 58 0.13157 52 59 0.23452 52 60 -0.10753 53 59 0.42566 53 60 -0.13456 54 59 0.39932 55 60 -0.13761 PT5077S Fri May 5 11:20:04 2023 -24.65907 -24.65673 -24.65087 -19.16321 -19.14123 -19.13692 -19.13582 -19.13392 -19.12817 -19.12308 -19.11467 -6.87491 -1.21282 -1.16983 -1.16721 -1.06406 -1.03242 -1.03221 -1.02318 -1.01770 -1.01190 -1.01068 -0.99550 -0.59974 -0.58074 -0.55535 -0.55390 -0.54860 -0.53955 -0.53382 -0.53307 -0.52502 -0.52339 -0.51261 -0.50438 -0.44185 -0.43740 -0.43380 -0.43023 -0.42561 -0.41076 -0.40780 -0.40408 -0.40007 -0.39919 -0.38744 -0.38142 -0.38020 -0.37284 -0.33881 -0.33718 -0.33362 -0.33255 -0.32918 -0.32225 -0.31494 -0.00614 0.01793 0.02492 0.03165 0.06031 0.06703 0.07292 0.08370 0.09201 0.11098 0.11453 0.12393 0.12621 0.13755 0.13994 0.14631 0.15187 0.15783 0.16441 0.17397 0.17812 0.18314 0.18524 0.18928 0.19594 0.20211 0.20368 0.21170 0.21688 0.22279 0.22833 0.23505 0.24318 0.24664 0.25153 0.25320 0.25871 0.26342 0.26753 0.27063 0.27715 0.27996 0.28673 0.28705 0.28878 0.29387 0.29904 0.30447 0.30692 0.31202 0.32270 0.33492 0.34928 0.36298 0.37056 0.37643 0.39210 0.40424 0.41465 0.43796 0.44148 0.45509 0.45856 0.48486 0.49096 0.49801 0.50705 0.51385 0.52427 0.53816 0.54093 0.54926 0.56463 0.57865 0.58433 0.59154 0.59702 0.60261 0.61983 0.62711 0.64713 0.65148 0.66530 0.68007 0.68976 0.70148 0.72649 0.78463 0.92724 0.95274 0.95398 0.96316 0.97230 0.98136 0.98911 1.00278 1.01459 1.02689 1.03067 1.03607 1.04439 1.05299 1.05841 1.06305 1.07359 1.08459 1.09213 1.10082 1.10808 1.12185 1.13269 1.14273 1.15921 1.17977 1.23718 1.25163 1.26071 1.27118 1.27802 1.28706 1.29448 1.31397 1.31791 1.32694 1.33799 1.34482 1.35206 1.36064 1.37353 1.37831 1.38264 1.38954 1.39767 1.41116 1.41946 1.43951 1.44523 1.45756 1.46206 1.48195 1.49172 1.49715 1.51387 1.52533 1.55071 1.56456 1.58259 1.58977 1.60149 1.61743 1.62078 1.63089 1.64175 1.65943 1.68123 1.69610 1.70832 1.73035 1.73708 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6.32857 6.34500 6.39488 6.43045 6.44561 6.49484 6.62257 6.69609 14.55697 49.87957 49.89291 49.90453 49.91913 49.93233 49.93861 49.94372 49.98360 66.83024 66.84083 66.85081 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 1.030625 -0.427087 -0.411200 -0.470531 -0.920397 0.582088 0.596382 0.432524 0.322765 -0.794366 0.416753 -0.753014 0.439685 0.376432 0.326656 -0.764914 0.350463 -0.698398 0.375363 -0.663520 0.295957 0.373560 -0.657905 0.334990 0.316084 -0.771372 0.373289 0.389088 -0.00000 2.8773 -1.7456 1.6663 3.7553 -46.0612 -93.9765 -88.4927 16.0227 1.6207 -5.9990 30.1156 -17.7997 -12.3159 16.0227 1.6207 -5.9990 12.3741 28.6347 33.9711 -1.1734 -46.7340 -6.3396 0.0553 3.4203 -3.8079 -11.8645 -909.1022 -1440.1693 -806.2477 124.5066 -47.7044 168.9218 -26.3467 9.5460 -12.8594 -387.5300 -417.3938 -392.6290 -25.2684 22.8712 -50.4833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5589583 RMSD=2.836e-09 PG=C01 [X(B1F3H16O8)] 0 0.1861811053 -1.7765982656 0.0290915883 0 -1.0496082569 -2.4171035406 -0.1698952488 0 1.2244477333 -2.6977543063 0.142149864 0 0.4387040176 -0.9179754815 -1.0807198684 0 0.1038480581 -0.9934119929 1.2895409752 0 0.9554782503 -0.4836366836 1.550244979 0 -0.711469843 -0.3471641344 1.3877769368 0 2.034818143 2.1484734936 -0.4843860309 0 -2.7060789129 -1.416198542 -0.5159253554 0 -1.8458119591 0.58154177 1.547139951 0 -1.5284423497 1.4293732431 1.1487212293 0 2.1662611357 0.3391739831 1.9854098399 0 2.1390576491 1.1663335974 1.4456706261 0 -2.4993012042 0.2368719545 0.9035586293 0 2.9845809502 -0.1099460111 1.7364857529 0 1.8626432779 2.5306627899 0.4086513659 0 2.4619587818 3.2814320684 0.504222008 0 -3.2388900119 -0.6054206355 -0.5376573563 0 -4.1544952479 -0.8854807392 -0.6608056875 0 -1.5000957832 1.0973585305 -1.9885885923 0 -0.7321765933 0.5167956322 -1.8845461823 0 -2.2207015899 0.5838635393 -1.5746439271 0 2.1321908238 1.1913533034 -1.9531553507 0 1.6541956118 0.3911284305 -1.6820516173 0 1.5692608419 1.5931947875 -2.6277353942 0 -0.9316771606 2.7785095764 0.195525643 0 -1.0976608551 2.2982039201 -0.6432101454 0 0.0410746976 2.7713243634 0.2994576725 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:.1862,-1.7766,.0291;-1.0496,-2.4171,-.1699;1.2244,-2.6978,.1421;.4387,-.918,-1.0807;.1038,-.9934,1.2895;.9555,-.4836,1.5502;-.7115,-.3472,1.3878;2.0348,2.1485,-.4844;-2.7061,-1.4162,-.5159;-1.8458,.5815,1.5471;-1.5284,1.4294,1.1487;2.1663,.3392,1.9854;2.1391,1.1663,1.4457;-2.4993,.2369,.9036;2.9846,-.1099,1.7365;1.8626,2.5307,.4087;2.462,3.2814,.5042;-3.2389,-.6054,-.5377;-4.1545,-.8855,-.6608;-1.5001,1.0974,-1.9886;-.7322,.5168,-1.8845;-2.2207,.5839,-1.5746;2.1322,1.1914,-1.9532;1.6542,.3911,-1.6821;1.5693,1.5932,-2.6277;-.9317,2.7785,.1955;-1.0977,2.2982,-.6432;.0411,2.7713,.2995; 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/ CONF26 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 56 953.9372283218 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) -0.0307437052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406065 0.000000 1.392590 2.312459 0.000000 1.425722 2.300448 2.297916 0.000000 1.486234 2.342501 2.340306 2.394986 0.000000 2.139504 3.273767 2.637687 2.716189 1.026212 0.000000 2.166814 2.612533 3.290082 2.782481 1.045002 1.680398 0.000000 4.368902 5.518794 4.953299 3.508034 4.092298 3.497528 4.156356 0.000000 2.965147 1.966073 4.186226 3.233710 3.366622 4.306476 2.957259 5.931609 0.000000 3.463278 3.545987 4.706833 3.791202 2.519526 2.996972 1.474660 4.652060 2.997877 0.000000 3.804176 4.094315 5.062092 3.788155 2.924738 3.160805 1.969943 3.985093 3.500736 0.989080 0.000000 3.496340 4.752286 3.675262 3.737115 2.552169 1.527213 3.018205 3.064430 5.751322 4.043211 3.942007 0.000000 3.805427 5.061488 4.179336 3.690284 2.971692 2.033273 3.227930 2.168083 5.830324 4.028829 3.688892 0.988054 0.000000 3.468511 3.208972 4.801883 3.728660 2.904990 3.587874 1.942140 5.112617 2.188683 0.979818 1.557155 4.790443 4.761529 0.000000 3.677495 5.023141 3.512368 3.882145 3.046128 2.071615 3.720035 3.306778 6.258056 4.883309 4.804409 0.966085 1.558324 5.557609 0.000000 4.637574 5.770296 5.273961 4.017329 4.035893 3.348460 3.983294 0.986524 6.107846 4.341413 3.641429 2.716795 1.735859 4.953077 3.161440 0.000000 5.566739 6.727469 6.116633 4.923477 4.944866 4.188006 4.900819 1.563135 7.058119 5.189795 4.446212 3.307301 2.337570 5.834631 3.645964 0.965385 0.000000 3.663874 2.865379 4.976081 3.730590 3.829241 4.686885 3.187765 5.949686 0.970423 2.774153 3.147998 6.039353 5.999585 1.825802 6.644457 6.062686 6.978024 0.000000 4.484587 3.496739 5.732547 4.612468 4.684975 5.582298 4.042388 6.895187 1.549375 3.515281 3.940697 6.960905 6.946653 2.539011 7.570658 7.001409 7.905562 0.965366 0.000000 3.895406 3.982716 5.134790 2.940194 4.205959 4.588326 3.756118 3.982849 3.152951 3.589842 3.154956 5.459824 5.004231 3.178579 5.953662 4.371400 5.165478 2.833384 3.569383 0.000000 3.124907 3.412998 4.274249 2.018828 3.613100 3.955608 3.384517 3.504152 3.083161 3.608441 3.266121 4.838290 4.444798 3.312796 5.226755 4.005934 4.853033 3.058936 3.895662 0.968286 0.000000 3.733207 3.514339 5.058206 3.093852 4.011843 4.581769 3.452612 4.663273 2.314460 3.144214 2.934421 5.655024 5.335642 2.517838 6.208053 4.939351 5.790153 1.877883 2.594924 0.976883 1.521921 0.000000 4.065094 5.130772 4.509929 2.842237 4.404822 4.057593 4.649223 1.755803 5.681004 5.333708 4.804012 4.029847 3.398925 5.524723 4.004173 2.728468 3.242820 5.837854 6.745801 3.633675 2.943524 4.411348 0.000000 3.127638 4.181308 3.612975 1.884880 3.626416 3.420696 3.945288 2.160449 4.861921 4.765919 4.384109 3.703402 3.258632 4.894968 3.702350 2.998682 3.712968 5.122991 6.034365 3.246888 2.398243 3.881174 0.970740 0.000000 4.508563 5.383488 5.118926 3.158701 4.917624 4.705898 5.009098 2.262526 5.638681 5.487782 4.887149 4.817685 4.135156 5.555434 4.893899 3.191326 3.668271 5.685125 6.540186 3.174163 2.647183 4.060981 0.966139 1.531827 0.000000 4.693220 5.209783 5.885677 4.143760 4.061598 4.004774 3.352580 3.107945 4.609798 2.736635 1.756382 4.330273 3.686650 3.068986 5.104391 2.813375 3.444559 4.160742 4.954259 2.814200 3.079261 3.100251 4.064872 3.988938 3.953538 0.000000 4.324841 4.739247 5.564942 3.591050 4.001735 4.094541 3.357384 3.140075 4.049691 2.881717 2.037513 4.626081 4.015084 2.933629 5.303474 3.150214 3.867070 3.609299 4.413660 1.847708 2.201797 2.251167 3.656914 3.505545 3.398213 0.980674 0.000000 4.558262 5.322562 5.597851 3.959032 3.893256 3.604910 3.387585 2.231001 5.074155 3.148365 2.232816 3.643379 2.879467 3.638942 4.362453 1.840639 2.482502 4.781353 5.647755 3.226844 3.232753 3.662359 3.455914 3.491972 3.505967 0.978315 1.552155 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:-1.0435,1.5004,.216;-2.3995,1.1305,.251;-.8837,2.8684,.4218;-.3498,.7875,1.2374;-.5035,1.1534,-1.1245;.4843,1.3856,-1.2774;-.6691,.1771,-1.4585;2.9204,-.3,.582;-2.9781,-.7454,.1424;-.8784,-1.1978,-1.9489;-.1004,-1.7032,-1.6059;1.9583,1.6584,-1.5698;2.4585,.915,-1.1533;-1.6323,-1.5085,-1.4058;2.2488,2.4587,-1.1132;3.1031,-.4926,-.3682;4.0551,-.6358,-.4393;-2.8317,-1.6871,-.0408;-3.7049,-2.0983,-.0629;-.4933,-2.138,1.4942;-.3064,-1.1954,1.6139;-1.3453,-2.1335,1.0163;2.2624,.138,2.1498;1.3896,.4769,1.8937;2.0731,-.6683,2.6472;1.1859,-2.5193,-.7317;.6904,-2.4603,.1125;1.9081,-1.8651,-.644; 0.5863231 0.5127464 0.4057283 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= 3.97D-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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565115188869 -936.602571970342 -0.037456781472 -936.602740006041 -0.000168035700 -936.602892007730 -0.000152001688 -936.602901681811 -0.000009674082 -936.602902579915 -0.000000898103 -936.602902616429 -0.000000036515 -936.602902627505 -0.000000011076 -936.602902627538 -0.000000000033 -936.602902627636 -0.000000000098 -936.602902628 10 9.333868320403e+02 -4.127518299814e+03 1.303610948630e+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. PT2686.300S Fri May 5 11:25:40 2023 -24.65712 -24.65465 -24.64884 -19.16100 -19.14094 -19.13659 -19.13557 -19.13354 -19.12776 -19.12290 -19.11447 -6.86429 -1.20893 -1.16676 -1.16393 -1.06175 -1.03139 -1.03113 -1.02200 -1.01652 -1.01072 -1.00943 -0.99431 -0.59622 -0.57844 -0.55361 -0.55174 -0.54741 -0.53835 -0.53222 -0.53178 -0.52369 -0.52168 -0.50987 -0.50157 -0.44108 -0.43686 -0.43304 -0.42944 -0.42453 -0.41050 -0.40740 -0.40366 -0.39964 -0.39860 -0.38720 -0.38115 -0.37966 -0.37232 -0.33883 -0.33731 -0.33377 -0.33264 -0.32910 -0.32244 -0.31513 -0.00660 0.01698 0.02434 0.03089 0.05877 0.06510 0.07170 0.08190 0.08961 0.10839 0.11291 0.12212 0.12410 0.13478 0.13786 0.14468 0.14763 0.15548 0.16174 0.17259 0.17493 0.18015 0.18277 0.18607 0.19209 0.19728 0.19776 0.20398 0.21143 0.21544 0.22261 0.23231 0.23852 0.24169 0.24741 0.24917 0.24986 0.25627 0.25949 0.26518 0.26844 0.27487 0.27808 0.27909 0.28308 0.28447 0.28782 0.29428 0.30143 0.30292 0.31454 0.31660 0.33398 0.35525 0.36154 0.36352 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1.42209 1.43250 1.44154 1.44476 1.45529 1.46230 1.47665 1.48394 1.50156 1.51238 1.52883 1.53139 1.54369 1.55603 1.56492 1.57762 1.58982 1.60029 1.60804 1.61714 1.62139 1.62784 1.63734 1.65251 1.67188 1.67929 1.69174 1.73068 1.73956 1.74865 1.75481 1.76583 1.77843 1.80609 1.82226 1.83830 1.84736 1.85900 1.87707 1.89506 1.93263 1.97625 1.99090 2.00494 2.02310 2.05556 2.06376 2.07244 2.10223 2.14445 2.16107 2.17278 2.20256 2.21648 2.22322 2.24830 2.25629 2.28212 2.30957 2.31960 2.33830 2.36288 2.38423 2.41721 2.54074 2.57241 2.63472 2.64565 2.70138 2.71668 2.72977 2.74272 2.76058 2.77328 2.78565 2.80078 2.80567 2.83298 2.83750 2.85474 2.88101 2.89443 2.91256 2.97976 2.99530 3.05553 3.07315 3.11108 3.11852 3.15488 3.16539 3.18530 3.19562 3.21510 3.22071 3.23512 3.27129 3.28795 3.29235 3.30822 3.32355 3.32879 3.34650 3.35646 3.38091 3.39778 3.40493 3.41092 3.42391 3.42663 3.43898 3.44865 3.45631 3.46519 3.46903 3.49112 3.49896 3.51329 3.51613 3.52460 3.54429 3.54876 3.56825 3.58984 3.59333 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5.75739 5.76125 5.78375 5.79830 5.82048 5.83401 5.86943 5.89277 5.91888 5.95345 5.96552 6.10157 6.44234 6.47107 6.50013 6.51038 6.55163 6.56973 6.63802 6.64050 6.64376 6.64578 6.65403 6.70482 6.74178 6.74563 6.75711 6.76238 6.85588 6.90032 6.91909 6.93842 6.94592 6.96526 6.97541 6.98779 6.99673 7.00119 7.01294 7.03179 7.04391 7.05488 7.05740 7.07734 7.10172 7.13536 7.14287 7.15235 7.17980 7.22437 7.35264 7.36507 7.39566 7.44275 7.45011 7.65093 8.04799 8.06386 14.35688 14.36710 14.37667 14.38069 14.38515 14.39168 14.39289 14.40885 14.41667 14.42315 14.43089 14.43328 14.43730 14.44234 14.44665 14.45496 14.46638 14.47442 14.48257 14.48431 14.49713 14.50563 14.50934 14.59319 14.66739 14.67085 14.67977 14.68603 14.69194 14.70400 14.71738 14.77836 14.93854 15.04462 15.05185 15.05380 15.07924 15.08217 15.08298 15.10259 15.99076 19.31957 19.33605 19.35794 19.36552 19.37023 19.39351 19.39651 19.40913 19.44282 19.47693 19.51032 19.57892 19.59469 19.63406 19.67595 50.02514 50.02715 50.03560 50.04186 50.05903 50.06921 50.09183 50.12720 66.98604 67.06657 67.07750 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 1.363191 -0.464069 -0.491040 -0.547074 -1.238480 0.680742 0.750808 0.489828 0.350144 -0.877377 0.458532 -0.807759 0.501342 0.375335 0.291272 -0.773998 0.306685 -0.654704 0.334761 -0.736802 0.355477 0.369730 -0.728180 0.421713 0.291376 -0.847353 0.419191 0.406709 -0.00000 2.9417 -1.8412 1.4365 3.7559 -46.0575 -92.6563 -87.2059 15.8484 1.6196 -5.8665 29.2491 -17.3497 -11.8994 15.8484 1.6196 -5.8665 13.3612 25.7797 31.9125 -1.1565 -46.1797 -6.4363 1.0068 3.0634 -4.1117 -11.3698 -912.9089 -1424.3456 -797.1226 122.7987 -45.6233 166.5216 -26.3123 10.4745 -13.1959 -385.6068 -412.6089 -386.9478 -23.0637 21.3431 -49.1139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF26water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6029026 RMSD=2.387e-09 Dipole=0.50047,1.2342873,-0.6400186 Quadrupole=16.754211,-9.8823257,-6.8718853,16.7597679,4.8965117,-0.6504589 PG=C01 [X(B1F3H16O8)] 0 0.1861811053 -1.7765982656 0.0290915883 0 -1.0496082569 -2.4171035406 -0.1698952488 0 1.2244477333 -2.6977543063 0.142149864 0 0.4387040176 -0.9179754815 -1.0807198684 0 0.1038480581 -0.9934119929 1.2895409752 0 0.9554782503 -0.4836366836 1.550244979 0 -0.711469843 -0.3471641344 1.3877769368 0 2.034818143 2.1484734936 -0.4843860309 0 -2.7060789129 -1.416198542 -0.5159253554 0 -1.8458119591 0.58154177 1.547139951 0 -1.5284423497 1.4293732431 1.1487212293 0 2.1662611357 0.3391739831 1.9854098399 0 2.1390576491 1.1663335974 1.4456706261 0 -2.4993012042 0.2368719545 0.9035586293 0 2.9845809502 -0.1099460111 1.7364857529 0 1.8626432779 2.5306627899 0.4086513659 0 2.4619587818 3.2814320684 0.504222008 0 -3.2388900119 -0.6054206355 -0.5376573563 0 -4.1544952479 -0.8854807392 -0.6608056875 0 -1.5000957832 1.0973585305 -1.9885885923 0 -0.7321765933 0.5167956322 -1.8845461823 0 -2.2207015899 0.5838635393 -1.5746439271 0 2.1321908238 1.1913533034 -1.9531553507 0 1.6541956118 0.3911284305 -1.6820516173 0 1.5692608419 1.5931947875 -2.6277353942 0 -0.9316771606 2.7785095764 0.195525643 0 -1.0976608551 2.2982039201 -0.6432101454 0 0.0410746976 2.7713243634 0.2994576725