Gaussian 16 GINC-CIBELES2-017 LAMSABHI Optimization 8h2O-BF3/ CONF34 gas 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 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:.2922,-1.6636,.2571;-.544,-1.3537,-.8409;.0784,-2.9495,.6587;1.6325,-1.4565,-.1079;-.0356,-.7061,1.3699;-.9056,-.1311,1.3011;.7181,-.1402,1.7813;2.0737,2.2154,-.2984;-1.4892,3.3294,-.8881;1.7083,.84,2.3013;1.5142,1.2019,3.168;-2.0823,.6962,1.1739;-1.853,1.4193,.5563;1.7318,1.6024,1.6599;-2.7285,.1185,.7187;1.6441,2.6775,.436;.7186,2.7793,.1568;-1.0298,2.5436,-.5852;-.7822,2.0246,-1.3979;-3.413,-1.3071,-.1677;-3.6308,-2.0116,.4467;-2.5997,-1.5951,-.5975;2.3669,.7313,-1.5932;2.1908,-.0633,-1.0593;3.1862,.5649,-2.0635;-.2183,1.0729,-2.6107;-.5384,.1877,-2.4099;.7412,1.0102,-2.4585; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084041/Gau-24598.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084041/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF34/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF34 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 4 5 5 6 7 8 9 10 10 12 12 13 14 15 16 17 18 19 20 20 23 23 23 26 26 2 3 4 5 24 6 7 12 10 16 18 11 14 13 15 18 16 20 17 18 19 26 21 22 24 25 28 27 28 1.4146 1.364 1.4044 1.5041 1.7771 1.0452 1.0284 1.444 1.4872 0.9682 0.9593 0.9591 0.9966 0.9782 0.9789 1.8013 1.6314 1.8129 0.9721 1.9138 0.9956 1.6415 0.9599 0.9639 0.9734 0.9592 1.8626 0.9625 0.9736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 6 7 7 11 6 6 13 12 8 8 14 9 9 9 13 13 17 15 15 21 24 24 25 19 19 27 23 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 26 26 26 28 3 4 5 4 5 5 24 6 7 7 11 14 14 13 15 15 20 14 17 17 13 17 19 17 19 19 21 22 22 25 28 28 27 28 28 26 110.024 109.27 107.8143 111.4209 110.3747 107.8399 123.6853 118.8792 119.1168 109.4915 115.4605 107.1468 107.3175 106.741 103.9291 107.3001 160.1476 103.336 104.7495 109.6105 119.5076 117.3206 106.7543 104.3998 107.7969 98.8308 110.4835 97.7249 104.9269 106.3674 102.654 122.9352 105.3617 105.0959 103.6427 160.4778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 10 16 18 4 5 5 12 10 16 18 4 6 7 13 14 17 19 24 6 7 13 14 17 19 24 12 10 18 16 18 26 23 12 10 18 16 18 26 23 2 4 2 2 1 1 10 2 4 2 2 1 1 10 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.3597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.6939 169.4062 170.323 167.2697 173.6771 179.1386 182.1027 172.0998 189.8926 180.5789 186.9348 184.7016 188.3715 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 13 12 12 8 8 8 14 14 14 9 9 13 13 17 17 15 24 25 19 27 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 23 23 26 26 4 4 4 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 15 15 20 20 18 18 18 18 18 18 26 26 26 26 26 26 21 28 28 28 28 24 24 24 6 7 6 7 6 7 25 28 11 14 11 14 13 15 13 15 8 17 8 17 9 17 19 9 17 19 20 20 21 22 9 13 19 9 13 19 27 28 27 28 27 28 22 26 26 23 23 41.8942 163.6844 -75.0407 13.249 -124.7711 -106.9502 115.0297 131.1256 -6.8945 -156.2967 -26.5094 -161.0159 81.5176 60.4987 -56.9678 -77.7768 35.268 62.8922 175.9371 -70.3981 39.1659 165.9752 -84.4608 -175.4269 -41.3557 60.9823 76.6471 -149.2816 -46.9436 -8.2893 104.5459 82.0769 -27.0804 -110.7847 111.7298 2.1653 143.0039 5.5184 -104.0461 -129.1073 122.9472 2.4859 -105.4596 109.0462 1.1006 -104.3642 40.9026 160.214 51.2256 -59.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 955.2477203671 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= 1.65D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 27 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00202 0.00317 0.00463 0.00533 0.00637 0.00764 0.00987 0.01009 0.01393 0.01588 0.01836 0.02098 0.02331 0.02626 0.02777 0.02890 0.03224 0.03721 0.03826 0.03883 0.04151 0.04328 0.04683 0.04797 0.05087 0.05341 0.05516 0.05871 0.05968 0.06200 0.06225 0.06698 0.07073 0.07781 0.08029 0.08268 0.08717 0.09270 0.09512 0.09739 0.10353 0.10492 0.10968 0.11584 0.11905 0.12679 0.12893 0.13305 0.14409 0.14843 0.15878 0.17705 0.19085 0.20911 0.23787 0.28076 0.35477 0.38250 0.41098 0.42062 0.42789 0.45956 0.48151 0.50675 0.50964 0.51725 0.52000 0.52798 0.53457 0.54311 0.54548 0.55044 0.55578 0.55614 0.55684 0.55946 0.56946 -1.42696174e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.71126 2.57989 2.66651 2.84708 3.33215 1.96320 1.91769 2.78810 2.92185 1.83821 1.81846 1.81625 1.87896 1.85020 1.85014 3.43597 3.15987 3.43021 1.84189 3.59755 1.88305 3.15033 1.81723 1.83268 1.84515 1.81842 3.60193 1.83234 1.83987 1.92664 1.90264 1.85867 1.95753 1.93234 1.88276 2.36262 2.05628 2.05893 1.90968 2.13841 1.87559 1.88952 1.91784 1.84597 1.86895 2.74655 1.83620 1.83643 1.98314 2.11440 2.12143 1.87238 1.78837 1.79157 1.70790 2.23160 1.73689 1.86168 1.86454 1.71198 2.21421 1.88637 1.89684 1.81865 2.73637 3.14461 3.16170 2.91667 2.92295 2.88817 2.95032 3.08468 3.15443 2.97975 3.28826 3.19605 3.26004 3.24107 3.44347 0.76493 2.90403 -1.24666 0.08299 -2.27125 -2.01189 1.91705 2.12335 -0.23090 -2.79922 -0.50911 -2.66844 1.45712 1.26419 -0.89343 -1.36987 0.64176 1.04116 3.05279 -1.24146 0.71128 2.70176 -1.62869 3.13618 -0.68786 1.04986 1.20372 -2.62032 -0.88260 -0.35156 1.69328 2.02752 -0.06534 -1.85577 1.94465 0.13744 2.52255 0.03979 -1.76742 -2.34065 2.01921 -0.06378 -1.98710 1.73395 -0.18937 -2.03906 0.82709 2.88957 1.01598 -0.99213 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00015 0.00004 -0.00001 0.00005 0.00052 -0.00008 -0.00009 0.00037 0.00040 -0.00001 -0.00000 -0.00002 -0.00006 -0.00005 -0.00004 0.00042 0.00021 0.00016 -0.00002 0.00008 -0.00001 0.00011 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00005 -0.00002 0.00013 0.00006 -0.00007 -0.00004 0.00000 -0.00040 0.00007 0.00018 -0.00007 -0.00026 0.00013 -0.00014 0.00005 0.00005 0.00002 -0.00014 -0.00002 0.00009 -0.00004 0.00000 -0.00010 0.00012 0.00028 -0.00028 0.00022 0.00007 0.00001 0.00004 0.00015 -0.00006 -0.00014 0.00010 -0.00002 -0.00004 0.00012 0.00024 0.00006 -0.00001 0.00015 0.00019 -0.00018 0.00006 0.00027 0.00013 0.00030 -0.00031 -0.00009 0.00028 -0.00005 -0.00009 -0.00017 0.00046 0.00057 0.00048 0.00060 0.00048 0.00060 -0.00035 -0.00030 -0.00009 -0.00002 0.00012 0.00020 0.00008 0.00012 -0.00005 -0.00002 -0.00024 -0.00032 -0.00012 -0.00020 -0.00010 -0.00002 -0.00023 -0.00013 -0.00004 -0.00026 -0.00044 -0.00055 -0.00010 -0.00032 -0.00003 -0.00003 -0.00030 0.00004 0.00003 -0.00023 0.00015 0.00016 0.00022 0.00022 0.00034 0.00034 -0.00027 0.00031 0.00047 -0.00041 -0.00029 0.00007 -0.00001 -0.00003 -0.00003 0.00023 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00006 -0.00019 -0.00004 -0.00000 0.00024 -0.00001 -0.00019 -0.00000 0.00000 -0.00003 0.00000 0.00019 -0.00001 -0.00003 -0.00000 0.00003 -0.00005 -0.00003 -0.00000 0.00005 0.00026 0.00013 0.00007 -0.00016 0.00026 0.00023 -0.00004 0.00011 0.00007 -0.00005 -0.00008 0.00015 0.00007 -0.00013 0.00007 0.00010 0.00013 -0.00017 -0.00013 -0.00005 0.00045 0.00004 0.00005 -0.00001 0.00014 0.00006 0.00019 0.00020 0.00002 -0.00006 -0.00023 -0.00041 0.00004 -0.00014 0.00004 0.00005 -0.00003 0.00015 -0.00004 -0.00007 -0.00016 0.00039 0.00014 0.00040 -0.00007 -0.00007 -0.00006 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00004 0.00011 0.00018 0.00028 -0.00016 0.00027 -0.00017 0.00011 0.00009 0.00007 0.00005 -0.00005 0.00005 -0.00051 -0.00041 0.00007 0.00008 -0.00002 -0.00006 -0.00004 -0.00014 -0.00026 -0.00012 0.00088 0.00048 0.00015 0.00005 0.00022 0.00003 -0.00008 0.00010 -0.00003 -0.00021 0.00008 -0.00011 -0.00012 -0.00031 -0.00044 -0.00034 -0.00020 0.00045 0.00013 -0.00008 0.00004 -0.00004 0.00002 0.00074 -0.00010 -0.00009 0.00035 0.00039 -0.00001 -0.00001 -0.00003 -0.00004 -0.00005 -0.00004 0.00048 0.00002 0.00012 -0.00002 0.00032 -0.00001 -0.00008 -0.00002 -0.00004 -0.00006 -0.00001 0.00018 -0.00001 -0.00002 -0.00006 0.00001 0.00008 0.00003 -0.00007 0.00001 0.00026 -0.00027 0.00013 0.00003 0.00019 -0.00003 0.00010 -0.00003 0.00012 -0.00000 -0.00007 0.00001 0.00005 -0.00004 0.00003 0.00010 0.00003 -0.00005 0.00015 -0.00032 0.00067 0.00010 0.00006 0.00003 0.00029 -0.00000 0.00005 0.00029 0.00000 -0.00010 -0.00011 -0.00016 0.00010 -0.00015 0.00019 0.00024 -0.00021 0.00021 0.00024 0.00006 0.00014 0.00008 0.00005 0.00067 -0.00012 -0.00016 -0.00023 0.00044 0.00057 0.00050 0.00063 0.00050 0.00063 -0.00024 -0.00012 0.00018 -0.00017 0.00039 0.00004 0.00019 0.00020 0.00002 0.00003 -0.00029 -0.00027 -0.00063 -0.00061 -0.00004 0.00007 -0.00025 -0.00018 -0.00008 -0.00040 -0.00069 -0.00067 0.00079 0.00016 0.00013 0.00001 -0.00008 0.00007 -0.00005 -0.00014 0.00012 -0.00006 0.00030 0.00011 0.00022 0.00004 -0.00070 -0.00003 0.00028 0.00003 -0.00015 2.71118 2.57993 2.66647 2.84710 3.33289 1.96309 1.91760 2.78845 2.92224 1.83820 1.81844 1.81622 1.87892 1.85015 1.85010 3.43645 3.15989 3.43033 1.84187 3.59787 1.88304 3.15026 1.81722 1.83264 1.84510 1.81841 3.60211 1.83233 1.83985 1.92659 1.90265 1.85876 1.95756 1.93227 1.88277 2.36288 2.05601 2.05906 1.90971 2.13860 1.87556 1.88962 1.91781 1.84609 1.86895 2.74648 1.83622 1.83648 1.98310 2.11444 2.12153 1.87241 1.78832 1.79173 1.70758 2.23228 1.73700 1.86174 1.86457 1.71227 2.21421 1.88642 1.89714 1.81865 2.73627 3.14450 3.16154 2.91677 2.92280 2.88836 2.95056 3.08447 3.15465 2.97999 3.28832 3.19619 3.26013 3.24112 3.44415 0.76482 2.90387 -1.24688 0.08343 -2.27068 -2.01139 1.91768 2.12385 -0.23027 -2.79947 -0.50923 -2.66826 1.45695 1.26458 -0.89340 -1.36968 0.64197 1.04117 3.05282 -1.24175 0.71101 2.70113 -1.62930 3.13615 -0.68779 1.04961 1.20354 -2.62041 -0.88300 -0.35226 1.69261 2.02830 -0.06517 -1.85564 1.94466 0.13736 2.52262 0.03974 -1.76756 -2.34053 2.01915 -0.06348 -1.98699 1.73417 -0.18933 -2.03976 0.82706 2.88985 1.01601 -0.99229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.001687 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.899162e-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 4 5 5 6 7 8 9 10 10 12 12 13 14 15 16 17 18 19 20 20 23 23 23 26 26 2 3 4 5 24 6 7 12 10 16 18 11 14 13 15 18 16 20 17 18 19 26 21 22 24 25 28 27 28 1.4347 1.3652 1.4111 1.5066 1.7633 1.0389 1.0148 1.4754 1.5462 0.9727 0.9623 0.9611 0.9943 0.9791 0.9791 1.8182 1.6721 1.8152 0.9747 1.9037 0.9965 1.6671 0.9616 0.9698 0.9764 0.9623 1.9061 0.9696 0.9736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 7 7 11 6 6 13 12 8 8 14 9 9 9 13 13 17 15 15 21 24 24 25 19 19 27 23 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 26 26 26 28 3 4 5 4 5 5 24 6 7 7 11 14 14 13 15 15 20 14 17 17 13 17 19 17 19 19 21 22 22 25 28 28 27 28 28 26 110.3885 109.0131 106.4941 112.1582 110.715 107.8743 135.368 117.8162 117.9682 109.4168 122.5221 107.4633 108.2618 109.8839 105.7662 107.0829 157.3655 105.2066 105.2199 113.6257 121.1464 121.5488 107.2796 102.466 102.6496 97.8556 127.8615 99.5167 106.6665 106.8303 98.0893 126.8651 108.0808 108.6812 104.2008 156.7825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 12 10 16 18 4 5 5 12 10 16 18 6 7 13 14 17 19 24 6 7 13 14 17 19 12 10 18 16 18 26 23 12 10 18 16 18 26 2 4 2 2 1 1 10 2 4 2 2 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.1728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.1523 167.1127 167.4726 165.48 169.0406 176.7393 180.7358 170.7274 188.4036 183.1204 186.7868 185.6994 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 13 12 12 8 8 8 14 14 14 9 9 13 13 17 17 15 24 25 19 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 23 23 26 4 4 4 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 15 15 20 20 18 18 18 18 18 18 26 26 26 26 26 26 21 28 28 28 24 24 24 6 7 6 7 6 7 25 28 11 14 11 14 13 15 13 15 8 17 8 17 9 17 19 9 17 19 20 20 21 22 9 13 19 9 13 19 27 28 27 28 27 28 22 26 26 23 43.8274 166.3886 -71.4281 4.7553 -130.1332 -115.2728 109.8387 121.6587 -13.2298 -160.3837 -29.1699 -152.8905 83.487 72.4326 -51.1899 -78.4878 36.7703 59.654 174.9121 -71.1303 40.7534 154.7995 -93.3168 179.6901 -39.4115 60.1525 68.9682 -150.1334 -50.5694 -20.1431 97.0176 116.1681 -3.7436 -106.3277 111.4201 7.8746 144.5317 2.2795 -101.2659 -134.1096 115.692 -3.6543 -113.8526 99.3482 -10.8501 -116.8295 47.3887 165.5603 58.2111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0299604718 0 0 0 0 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 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2.299362 0.000000 1.411054 2.317031 2.303917 0.000000 1.506609 2.357065 2.364062 2.359227 0.000000 2.193145 2.443633 3.098201 3.133875 1.038879 0.000000 2.175716 3.161781 3.047809 2.469544 1.014798 1.676315 0.000000 4.280465 4.498089 5.576000 3.581216 3.986295 4.071261 3.471086 0.000000 5.529560 4.886060 6.799812 5.746572 4.984241 4.237939 5.054652 3.807809 0.000000 3.544533 4.507307 4.422562 3.318950 2.553662 2.993432 1.546177 3.004369 5.308976 0.000000 4.341345 5.321776 5.096683 4.229977 3.185499 3.518852 2.216371 3.719551 5.771935 0.961119 0.000000 3.484340 3.208098 4.365803 4.421244 2.514230 1.475400 3.002860 4.595118 3.434066 4.006699 4.379485 0.000000 3.837513 3.413373 4.912694 4.535829 2.988829 2.029293 3.309519 4.045989 2.458033 4.072509 4.499899 0.979083 0.000000 3.855963 4.568740 4.938161 3.507715 2.958612 3.179480 2.074131 2.143718 4.586563 0.994304 1.584711 3.954349 3.778223 0.000000 3.582033 3.005888 4.311559 4.678450 2.938944 1.979981 3.648337 5.264496 3.791345 4.829404 5.259507 0.979053 1.574903 4.811290 0.000000 4.525551 4.789779 5.809857 4.055039 3.899988 3.847338 3.297830 0.972740 3.507502 2.650631 3.190323 4.217816 3.659355 1.672129 5.004266 0.000000 4.510023 4.517388 5.836990 4.283072 3.842244 3.542930 3.444381 1.547268 2.543079 3.146338 3.667056 3.604755 2.902515 2.247741 4.351478 0.974684 0.000000 4.605275 4.068956 5.891692 4.818324 4.051968 3.364490 4.116013 3.127101 0.962285 4.444307 4.974127 2.774844 1.818238 3.772656 3.229752 2.853285 1.903739 0.000000 4.220056 3.506485 5.517833 4.347126 4.002400 3.443502 4.179252 3.034511 1.577526 4.665922 5.342095 3.094638 2.256651 4.028233 3.354656 3.075581 2.266215 0.996469 0.000000 3.757203 2.772075 4.132611 4.974224 3.789726 3.158576 4.722872 6.352653 4.947842 6.118911 6.674508 2.744818 3.190496 6.169903 1.815189 6.321002 5.704850 4.453698 4.214925 0.000000 4.281220 3.422234 4.371368 5.583601 4.350897 3.801982 5.322661 7.241795 5.863222 6.774628 7.281347 3.452601 4.024960 6.923431 2.522369 7.198846 6.610254 5.388385 5.176005 0.961639 0.000000 2.966858 1.905425 3.326692 4.156954 3.312339 2.905497 4.279287 5.918884 5.081109 5.725889 6.373763 2.937215 3.353485 5.810510 2.194894 6.007629 5.497249 4.464001 4.072750 0.969813 1.549269 0.000000 3.771710 3.884279 4.945348 2.713597 4.186872 4.512458 3.946924 1.923946 4.810469 3.968886 4.872077 5.289374 4.871369 3.459464 5.698004 2.857756 3.190530 4.095409 3.525810 6.269018 7.109649 5.608303 0.000000 2.939646 3.281395 4.036758 1.763295 3.499347 3.992722 3.312667 2.359390 5.161622 3.546849 4.493630 4.981382 4.739621 3.271444 5.358632 3.148359 3.496255 4.335519 3.785556 5.849456 6.623415 5.116191 0.976414 0.000000 4.476562 4.643526 5.529502 3.261550 5.012386 5.420924 4.731107 2.599975 5.643345 4.630919 5.505888 6.246137 5.832195 4.154239 6.640203 3.562990 4.003979 4.986480 4.395522 7.126886 7.946035 6.420564 0.962265 1.556733 0.000000 3.751257 2.842808 4.966558 3.664983 4.149256 3.899817 4.461070 3.335988 3.175393 5.137426 5.984541 4.000258 3.437406 4.622909 4.027251 3.808042 3.324407 2.649524 1.667085 4.263625 5.175186 3.811204 2.827003 3.035223 3.567073 0.000000 2.983084 1.918986 4.110140 3.121080 3.566620 3.381521 4.052052 3.734485 3.708154 4.981455 5.846318 3.644991 3.306786 4.645543 3.546624 4.170842 3.740331 3.056328 2.173181 3.552535 4.418313 2.970142 3.075075 2.969874 3.840404 0.969632 0.000000 3.725606 3.125740 4.968735 3.275577 4.193979 4.148381 4.332321 2.738201 3.658274 4.812113 5.701556 4.504665 3.962378 4.263066 4.674408 3.408365 3.157684 3.064952 2.183314 5.014675 5.908429 4.459696 1.906059 2.260579 2.599948 0.973615 1.533396 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:-1.0377,-1.421,-.1822;-1.4527,-.3032,-.9802;-2.0481,-2.3334,-.0797;.129,-1.98,-.7455;-.6784,-.8692,1.1729;-.8462,.1415,1.3448;.215,-1.1358,1.5737;2.9434,.1512,-.1433;1.3052,3.579,.1136;1.645,-1.3195,2.1322;1.8321,-1.3476,3.0745;-1.0661,1.58,1.5881;-.3472,2.1012,1.1756;2.2181,-.6184,1.7215;-1.8931,1.8064,1.1153;2.934,.5383,.7491;2.4119,1.3573,.6672;1.0894,2.6455,.2029;.8786,2.3019,-.7084;-3.2358,1.6249,-.0926;-4.1711,1.4845,.0812;-2.92,.8399,-.5666;2.3323,-.7422,-1.7339;1.6299,-1.3405,-1.4146;2.8873,-1.2563,-2.3286;.5331,1.4115,-2.0748;-.2671,.8921,-1.9011;1.2303,.7428,-2.1958; 0.5980027 0.4983484 0.4197929 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= 372 372 372 372 372 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= 1.66D-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 8.89611044e-01 9.53187527e-01 8.90866707e-02 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 0.000627605 -0.000722862 0.003588849 -0.007354435 0.004862654 -0.006114413 -0.002069160 -0.006137124 0.002865645 0.005928407 0.004409493 -0.001956508 0.000294180 0.001704581 0.001665994 0.003284419 -0.002157687 -0.000450381 -0.002421348 -0.003088214 -0.002351697 0.001579721 -0.001409785 -0.003655620 -0.001719684 0.002818163 -0.000918928 0.001336346 -0.000513691 0.000261238 0.000643022 0.001073400 0.003207091 -0.000946889 0.000601328 0.000913738 -0.000190692 0.001477881 -0.000854851 0.000314997 0.001005425 0.000757773 -0.001875229 0.000222199 -0.000802057 0.000929644 0.000659074 0.001761947 -0.003099914 0.000869834 -0.001297678 0.001519936 -0.000714613 0.003529374 -0.000321744 0.000220390 -0.001938900 -0.000986486 0.003933560 0.001180551 -0.001976724 -0.003194183 0.001393083 0.005259569 -0.001913654 -0.002669238 -0.002628223 0.004534145 0.000616903 0.000015289 -0.004615133 0.002087719 0.003019855 -0.000523578 -0.001572468 -0.000833970 0.002285930 -0.000145331 -0.001217690 -0.005152635 0.001010745 0.002889199 -0.000534898 -0.000112581 0.007354435 0.002561919 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.514022358695 -936.514023377802 -0.000001019107 -936.514023370292 0.000000007510 -936.514023394784 -0.000000024493 -936.514023395219 -0.000000000434 -936.514023395252 -0.000000000033 -936.514023395 6 9.336464640701e+02 -4.134304595691e+03 1.307527921790e+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) PT18306S Fri May 5 10:28:02 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 1.038905 -0.501225 -0.288306 -0.422924 -0.991295 0.529266 0.578587 0.324184 0.302527 -0.700523 0.283554 -0.708927 0.385728 0.414016 0.387903 -0.604383 0.337384 -0.763280 0.417816 -0.538767 0.260864 0.279294 -0.679841 0.302739 0.307608 -0.571274 0.276794 0.343577 -0.00000 -24.66516 -24.65918 -24.63755 -19.16917 -19.16514 -19.15342 -19.14901 -19.14506 -19.13919 -19.13834 -19.13031 -6.87590 -1.21356 -1.17458 -1.16161 -1.07147 -1.05536 -1.04621 -1.04077 -1.03557 -1.02611 -1.02081 -1.01460 -0.60632 -0.59602 -0.57993 -0.57174 -0.56877 -0.56182 -0.55372 -0.54988 -0.54259 -0.53337 -0.51204 -0.50896 -0.45653 -0.45537 -0.43573 -0.43421 -0.42887 -0.42109 -0.41839 -0.40897 -0.40294 -0.39880 -0.39289 -0.38458 -0.37672 -0.36699 -0.35829 -0.34981 -0.34562 -0.34394 -0.33731 -0.33584 -0.32832 -0.01889 0.00252 0.01593 0.01971 0.04761 0.05524 0.07197 0.07512 0.08214 0.08621 0.10419 0.10835 0.11485 0.12111 0.12731 0.13815 0.14040 0.14843 0.14954 0.15635 0.16408 0.17045 0.18069 0.18270 0.19301 0.19431 0.20136 0.20343 0.21459 0.21971 0.22060 0.22905 0.23177 0.23463 0.24012 0.24331 0.24967 0.25076 0.25682 0.25974 0.26841 0.27534 0.27982 0.28980 0.29192 0.29923 0.30321 0.30745 0.31583 0.31963 0.33181 0.33635 0.34444 0.36516 0.36859 0.38006 0.38765 0.39383 0.39800 0.41312 0.42949 0.44190 0.45425 0.46041 0.48413 0.49082 0.49851 0.50783 0.51882 0.52184 0.52862 0.53208 0.54299 0.55731 0.56194 0.57189 0.58117 0.59056 0.59139 0.59919 0.61055 0.62196 0.62983 0.63785 0.65844 0.67636 0.71764 0.77779 0.90447 0.91985 0.94703 0.95378 0.95701 0.97017 0.98959 0.99255 1.00067 1.00265 1.01146 1.02771 1.03227 1.04048 1.04482 1.05096 1.05300 1.06389 1.07146 1.08063 1.09163 1.09983 1.10809 1.13531 1.13775 1.17038 1.23566 1.24222 1.26070 1.26737 1.28297 1.29065 1.29421 1.30399 1.31542 1.31978 1.33292 1.34293 1.35119 1.35871 1.36693 1.37370 1.38167 1.39608 1.39811 1.41994 1.42184 1.42755 1.44243 1.44870 1.45311 1.46214 1.48491 1.49393 1.50524 1.51382 1.51909 1.53467 1.54331 1.56397 1.57982 1.59229 1.60270 1.62893 1.63660 1.66237 1.69032 1.70936 1.72191 1.73883 1.74886 1.76311 1.77771 1.80218 1.81203 1.85755 1.87125 1.96957 1.99456 2.00751 2.00899 2.01929 2.06554 2.09207 2.12939 2.16160 2.18518 2.20121 2.23131 2.25088 2.25648 2.27280 2.28529 2.29928 2.30747 2.33046 2.37955 2.39096 2.41707 2.42177 2.45653 2.48211 2.49310 2.52800 2.61093 2.62599 2.62881 2.66641 2.68241 2.69187 2.74004 2.76270 2.77590 2.80928 2.84507 2.87941 3.04760 3.06054 3.08353 3.10522 3.10690 3.11693 3.12333 3.12832 3.13196 3.14503 3.17198 3.17693 3.18582 3.22018 3.24510 3.27573 3.28796 3.29219 3.30278 3.30361 3.31681 3.33494 3.34289 3.46981 3.64363 3.64970 3.67347 3.68854 3.70081 3.73158 3.74801 3.78102 3.78511 3.80132 3.80988 3.81874 3.83057 3.83727 3.87597 3.87896 3.89434 3.89566 3.89899 3.91021 3.91730 3.92280 3.92899 3.96606 3.97681 4.08639 4.23337 4.25216 4.37043 4.64751 4.65788 4.96129 4.97654 4.98269 4.98703 5.00001 5.02153 5.04692 5.07101 5.34024 5.35326 5.37505 5.38581 5.39687 5.43176 5.47908 5.56635 5.62258 5.63835 5.64302 5.65696 5.66383 5.67487 5.71744 5.80339 6.34430 6.34576 6.35640 6.40088 6.42436 6.46652 6.54284 6.63144 6.66965 14.55107 49.84859 49.85887 49.88234 49.89940 49.91695 49.92903 49.94350 49.95449 66.82947 66.83891 66.85842 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 1.100268 -0.534923 -0.266515 -0.437822 -0.974662 0.539020 0.549099 0.336702 0.306792 -0.698809 0.294266 -0.685808 0.378456 0.396730 0.370791 -0.627010 0.345019 -0.754918 0.408493 -0.575288 0.279088 0.284362 -0.674954 0.298187 0.313505 -0.593788 0.286336 0.337384 -0.00000 6.99686307e-01 9.18783719e-01 -1.01312694e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7784 2.3353 -0.0258 2.9355 -65.9319 -76.0566 -69.6605 -7.1176 -4.4062 1.9394 4.6178 -5.5069 0.8892 -7.1176 -4.4062 1.9394 -63.7163 49.9510 16.0913 36.0236 6.0174 -21.2515 32.3838 -35.5002 0.8267 5.2384 -1293.9233 -1022.3514 -692.4338 -137.7989 -102.5870 54.1798 26.2818 38.2281 -5.1309 -450.8158 -320.2718 -330.0409 31.2656 -20.9380 -42.2995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5140234 8.071E-9 1.395E-5 5.8648345,-5.6765701,-0.1882644,3.1361658,-3.4276776,0.6284288 C01 [X(B1F3H16O8)] -0.147231 1.1037181 -0.3065232 0.000021179 0.000023511 0.000010090 -0.000014752 0.000001999 -0.000012710 -0.000007943 -0.000005598 -0.000000401 -0.000018544 -0.000022073 0.000023280 0.000007919 -0.000018934 -0.000022546 0.000021792 -0.000013970 0.000014465 -0.000021053 0.000007783 0.000011463 -0.000002836 0.000003575 0.000004898 0.000001890 0.000002398 0.000011795 -0.000010861 0.000003532 0.000004704 0.000001209 -0.000004642 -0.000008179 -0.000005443 0.000003754 -0.000016929 -0.000004167 -0.000009698 0.000008105 0.000000979 0.000014830 -0.000004269 -0.000001258 0.000015196 0.000006660 0.000014367 -0.000013018 -0.000013038 0.000008412 -0.000009085 0.000021455 -0.000023674 0.000004840 -0.000036847 0.000010731 -0.000011225 -0.000000552 0.000011149 -0.000005617 0.000014796 -0.000003168 0.000000550 -0.000017299 -0.000009576 0.000002388 -0.000001723 -0.000016526 -0.000023096 0.000016430 0.000033337 0.000031910 -0.000014094 -0.000002297 -0.000002770 -0.000000853 0.000014721 0.000020477 0.000027965 0.000005076 0.000001233 -0.000010405 -0.000010663 0.000001748 -0.000016263 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:.3067,-1.6809,.2861;-.647,-1.4223,-.7542;.2177,-2.9785,.701;1.5978,-1.3597,-.1837;-.0234,-.7372,1.4132;-.8705,-.1437,1.3163;.7312,-.186,1.8088;2.0017,2.1935,-.3757;-1.5745,3.3712,-.9443;1.782,.8381,2.2965;1.7952,1.1763,3.1961;-2.0627,.714,1.1756;-1.8607,1.4715,.5891;1.756,1.6122,1.673;-2.7321,.1659,.7172;1.595,2.6564,.377;.6697,2.8111,.1126;-1.0888,2.6193,-.591;-.8643,2.0249,-1.3586;-3.3722,-1.1935,-.3012;-3.9567,-1.9081,-.032;-2.5343,-1.6041,-.5655;2.4274,.7885,-1.6192;2.3042,-.0307,-1.1024;3.2622,.6986,-2.0892;-.287,.8633,-2.4058;-.5125,-.0073,-2.0435;.6863,.8843,-2.389; Gaussian 16 GINC-CIBELES2-017 LAMSABHI Optimization 8h2O-BF3/ CONF34 gas 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:.3067,-1.6809,.2861;-.647,-1.4223,-.7542;.2177,-2.9785,.701;1.5978,-1.3597,-.1837;-.0234,-.7372,1.4132;-.8705,-.1437,1.3163;.7312,-.186,1.8088;2.0017,2.1935,-.3757;-1.5745,3.3712,-.9443;1.782,.8381,2.2965;1.7952,1.1763,3.1961;-2.0627,.714,1.1756;-1.8607,1.4715,.5891;1.756,1.6122,1.673;-2.7321,.1659,.7172;1.595,2.6564,.377;.6697,2.8111,.1126;-1.0888,2.6193,-.591;-.8643,2.0249,-1.3586;-3.3722,-1.1935,-.3012;-3.9567,-1.9081,-.032;-2.5343,-1.6041,-.5655;2.4274,.7885,-1.6192;2.3042,-.0307,-1.1024;3.2622,.6986,-2.0892;-.287,.8633,-2.4058;-.5125,-.0073,-2.0435;.6863,.8843,-2.389; Optimization 8h2O-BF3/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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/gas/CONF34/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 4 5 5 6 7 8 9 10 10 12 12 13 14 15 16 17 18 19 20 20 23 23 23 26 26 2 3 4 5 24 6 7 12 10 16 18 11 14 13 15 18 16 20 17 18 19 26 21 22 24 25 28 27 28 1.4347 1.3652 1.4111 1.5066 1.7633 1.0389 1.0148 1.4754 1.5462 0.9727 0.9623 0.9611 0.9943 0.9791 0.9791 1.8182 1.6721 1.8152 0.9747 1.9037 0.9965 1.6671 0.9616 0.9698 0.9764 0.9623 1.9061 0.9696 0.9736 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 6 7 7 11 6 6 13 12 8 8 14 9 9 9 13 13 17 15 15 21 24 24 25 19 19 27 23 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 26 26 26 28 3 4 5 4 5 5 24 6 7 7 11 14 14 13 15 15 20 14 17 17 13 17 19 17 19 19 21 22 22 25 28 28 27 28 28 26 110.3885 109.0131 106.4941 112.1582 110.715 107.8743 135.368 117.8162 117.9682 109.4168 122.5221 107.4633 108.2618 109.8839 105.7662 107.0829 157.3655 105.2066 105.2199 113.6257 121.1464 121.5488 107.2796 102.466 102.6496 97.8556 127.8615 99.5167 106.6665 106.8303 98.0893 126.8651 108.0808 108.6812 104.2008 156.7825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 12 10 16 18 4 5 5 12 10 16 18 4 6 7 13 14 17 19 24 6 7 13 14 17 19 24 12 10 18 16 18 26 23 12 10 18 16 18 26 23 2 4 2 2 1 1 10 2 4 2 2 1 1 10 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.1728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1523 167.1127 167.4726 165.48 169.0406 176.7393 180.7358 170.7274 188.4036 183.1204 186.7868 185.6994 197.2963 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 13 12 12 8 8 8 14 14 14 9 9 13 13 17 17 15 24 25 19 27 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 23 23 26 26 4 4 4 5 5 5 5 5 5 23 23 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 15 15 20 20 18 18 18 18 18 18 26 26 26 26 26 26 21 28 28 28 28 24 24 24 6 7 6 7 6 7 25 28 11 14 11 14 13 15 13 15 8 17 8 17 9 17 19 9 17 19 20 20 21 22 9 13 19 9 13 19 27 28 27 28 27 28 22 26 26 23 23 43.8274 166.3886 -71.4281 4.7553 -130.1332 -115.2728 109.8387 121.6587 -13.2298 -160.3837 -29.1699 -152.8905 83.487 72.4326 -51.1899 -78.4878 36.7703 59.654 174.9121 -71.1303 40.7534 154.7995 -93.3168 179.6901 -39.4115 60.1525 68.9682 -150.1334 -50.5694 -20.1431 97.0176 116.1681 -3.7436 -106.3277 111.4201 7.8746 144.5317 2.2795 -101.2659 -134.1096 115.692 -3.6543 -113.8526 99.3482 -10.8501 -116.8295 47.3887 165.5603 58.2111 -56.845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00075 0.00117 0.00174 0.00196 0.00246 0.00280 0.00351 0.00393 0.00403 0.00545 0.00551 0.00607 0.00712 0.00795 0.00852 0.00935 0.00947 0.01012 0.01171 0.01261 0.01352 0.01400 0.01565 0.01579 0.01743 0.01767 0.01909 0.01996 0.02174 0.02317 0.02548 0.02585 0.02833 0.02977 0.03211 0.03334 0.03565 0.03804 0.04016 0.04324 0.04650 0.05205 0.06245 0.06729 0.06836 0.07829 0.08106 0.08343 0.08830 0.09641 0.10088 0.10817 0.12875 0.15041 0.18118 0.22092 0.25847 0.27783 0.29999 0.35315 0.37518 0.40656 0.41490 0.43311 0.46478 0.47164 0.48555 0.48769 0.49260 0.49819 0.50231 0.50849 0.53852 0.53928 0.54217 0.54343 0.55033 Angle between quadratic step and forces= 65.11 degrees. 1 2 3 0.00149636 0.00000363 0.00000000 0.00000290 0.00000067 0.00000067 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 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 2.71126 2.57989 2.66651 2.84708 3.33215 1.96320 1.91769 2.78810 2.92185 1.83821 1.81846 1.81625 1.87896 1.85020 1.85014 3.43597 3.15987 3.43021 1.84189 3.59755 1.88305 3.15033 1.81723 1.83268 1.84515 1.81842 3.60193 1.83234 1.83987 1.92664 1.90264 1.85867 1.95753 1.93234 1.88276 2.36262 2.05628 2.05893 1.90968 2.13841 1.87559 1.88952 1.91784 1.84597 1.86895 2.74655 1.83620 1.83643 1.98314 2.11440 2.12143 1.87238 1.78837 1.79157 1.70790 2.23160 1.73689 1.86168 1.86454 1.71198 2.21421 1.88637 1.89684 1.81865 2.73637 3.14461 3.16170 2.91667 2.92295 2.88817 2.95032 3.08468 3.15443 2.97975 3.28826 3.19605 3.26004 3.24107 3.44347 0.76493 2.90403 -1.24666 0.08299 -2.27125 -2.01189 1.91705 2.12335 -0.23090 -2.79922 -0.50911 -2.66844 1.45712 1.26419 -0.89343 -1.36987 0.64176 1.04116 3.05279 -1.24146 0.71128 2.70176 -1.62869 3.13618 -0.68786 1.04986 1.20372 -2.62032 -0.88260 -0.35156 1.69328 2.02752 -0.06534 -1.85577 1.94465 0.13744 2.52255 0.03979 -1.76742 -2.34065 2.01921 -0.06378 -1.98710 1.73395 -0.18937 -2.03906 0.82709 2.88957 1.01598 -0.99213 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 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-0.00010 0.00040 -0.00017 0.00035 -0.00008 -0.00068 0.00072 0.00018 -0.00030 -0.00033 0.00024 0.00005 0.00081 -0.00253 -0.00263 -0.00266 0.00186 0.00245 0.00213 0.00272 0.00203 0.00261 0.00131 0.00211 -0.00056 -0.00181 -0.00010 -0.00134 0.00055 0.00037 -0.00010 -0.00028 0.00102 0.00102 -0.00013 -0.00013 0.00058 0.00048 -0.00043 0.00035 0.00024 -0.00067 -0.00325 -0.00335 0.00578 0.00286 -0.00084 -0.00078 -0.00149 -0.00112 -0.00106 -0.00177 0.00009 0.00003 0.00065 0.00059 0.00067 0.00061 -0.00339 -0.00213 -0.00051 0.00148 0.00162 0.00014 0.00006 -0.00021 0.00001 0.00187 -0.00027 0.00001 0.00085 -0.00013 -0.00002 -0.00002 -0.00003 0.00005 -0.00003 -0.00010 0.00051 -0.00060 0.00076 -0.00003 0.00110 0.00000 -0.00051 -0.00003 -0.00003 -0.00010 -0.00000 0.00015 -0.00000 -0.00005 -0.00023 0.00013 0.00008 0.00015 -0.00007 -0.00005 -0.00091 -0.00016 0.00017 -0.00035 0.00047 0.00066 0.00011 -0.00009 0.00017 -0.00015 -0.00116 0.00038 0.00021 -0.00106 -0.00014 -0.00001 0.00019 0.00014 0.00088 -0.00110 0.00342 0.00049 0.00016 -0.00000 0.00194 -0.00032 -0.00050 0.00118 -0.00017 -0.00059 -0.00009 -0.00010 0.00040 -0.00017 0.00035 -0.00008 -0.00068 0.00072 0.00018 -0.00030 -0.00033 0.00024 0.00005 0.00081 -0.00253 -0.00263 -0.00266 0.00186 0.00245 0.00213 0.00272 0.00203 0.00261 0.00131 0.00211 -0.00056 -0.00181 -0.00010 -0.00134 0.00055 0.00037 -0.00010 -0.00028 0.00102 0.00102 -0.00013 -0.00013 0.00058 0.00048 -0.00043 0.00035 0.00024 -0.00067 -0.00325 -0.00335 0.00578 0.00286 -0.00084 -0.00078 -0.00149 -0.00112 -0.00106 -0.00177 0.00009 0.00003 0.00065 0.00059 0.00067 0.00061 -0.00339 -0.00213 -0.00051 0.00148 0.00162 2.71140 2.57995 2.66630 2.84709 3.33401 1.96292 1.91770 2.78896 2.92173 1.83819 1.81844 1.81622 1.87901 1.85017 1.85004 3.43648 3.15927 3.43097 1.84186 3.59864 1.88306 3.14982 1.81721 1.83265 1.84506 1.81842 3.60208 1.83234 1.83982 1.92641 1.90277 1.85875 1.95768 1.93227 1.88271 2.36171 2.05612 2.05910 1.90934 2.13888 1.87625 1.88964 1.91774 1.84614 1.86880 2.74539 1.83658 1.83664 1.98208 2.11426 2.12141 1.87258 1.78851 1.79245 1.70680 2.23503 1.73739 1.86184 1.86454 1.71392 2.21389 1.88587 1.89802 1.81848 2.73578 3.14452 3.16161 2.91707 2.92278 2.88852 2.95024 3.08400 3.15516 2.97993 3.28796 3.19572 3.26029 3.24112 3.44428 0.76240 2.90140 -1.24932 0.08486 -2.26881 -2.00976 1.91976 2.12538 -0.22829 -2.79792 -0.50700 -2.66900 1.45531 1.26409 -0.89478 -1.36932 0.64213 1.04106 3.05251 -1.24044 0.71230 2.70163 -1.62881 3.13677 -0.68738 1.04943 1.20407 -2.62008 -0.88327 -0.35482 1.68993 2.03330 -0.06248 -1.85660 1.94386 0.13594 2.52144 0.03872 -1.76920 -2.34057 2.01923 -0.06312 -1.98651 1.73462 -0.18876 -2.04245 0.82496 2.88906 1.01746 -0.99051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.009206 0.001497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.605539e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 956.6462092893 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) -0.0300228537 0.000000 1.434735 0.000000 1.365219 2.299362 0.000000 1.411054 2.317031 2.303917 0.000000 1.506609 2.357065 2.364062 2.359227 0.000000 2.193145 2.443633 3.098201 3.133875 1.038879 0.000000 2.175716 3.161781 3.047809 2.469544 1.014798 1.676315 0.000000 4.280465 4.498089 5.576000 3.581216 3.986295 4.071261 3.471086 0.000000 5.529560 4.886060 6.799812 5.746572 4.984241 4.237939 5.054652 3.807809 0.000000 3.544533 4.507307 4.422562 3.318950 2.553662 2.993432 1.546177 3.004369 5.308976 0.000000 4.341345 5.321776 5.096683 4.229977 3.185499 3.518852 2.216371 3.719551 5.771935 0.961119 0.000000 3.484340 3.208098 4.365803 4.421244 2.514230 1.475400 3.002860 4.595118 3.434066 4.006699 4.379485 0.000000 3.837513 3.413373 4.912694 4.535829 2.988829 2.029293 3.309519 4.045989 2.458033 4.072509 4.499899 0.979083 0.000000 3.855963 4.568740 4.938161 3.507715 2.958612 3.179480 2.074131 2.143718 4.586563 0.994304 1.584711 3.954349 3.778223 0.000000 3.582033 3.005888 4.311559 4.678450 2.938944 1.979981 3.648337 5.264496 3.791345 4.829404 5.259507 0.979053 1.574903 4.811290 0.000000 4.525551 4.789779 5.809857 4.055039 3.899988 3.847338 3.297830 0.972740 3.507502 2.650631 3.190323 4.217816 3.659355 1.672129 5.004266 0.000000 4.510023 4.517388 5.836990 4.283072 3.842244 3.542930 3.444381 1.547268 2.543079 3.146338 3.667056 3.604755 2.902515 2.247741 4.351478 0.974684 0.000000 4.605275 4.068956 5.891692 4.818324 4.051968 3.364490 4.116013 3.127101 0.962285 4.444307 4.974127 2.774844 1.818238 3.772656 3.229752 2.853285 1.903739 0.000000 4.220056 3.506485 5.517833 4.347126 4.002400 3.443502 4.179252 3.034511 1.577526 4.665922 5.342095 3.094638 2.256651 4.028233 3.354656 3.075581 2.266215 0.996469 0.000000 3.757203 2.772075 4.132611 4.974224 3.789726 3.158576 4.722872 6.352653 4.947842 6.118911 6.674508 2.744818 3.190496 6.169903 1.815189 6.321002 5.704850 4.453698 4.214925 0.000000 4.281220 3.422234 4.371368 5.583601 4.350897 3.801982 5.322661 7.241795 5.863222 6.774628 7.281347 3.452601 4.024960 6.923431 2.522369 7.198846 6.610254 5.388385 5.176005 0.961639 0.000000 2.966858 1.905425 3.326692 4.156954 3.312339 2.905497 4.279287 5.918884 5.081109 5.725889 6.373763 2.937215 3.353485 5.810510 2.194894 6.007629 5.497249 4.464001 4.072750 0.969813 1.549269 0.000000 3.771710 3.884279 4.945348 2.713597 4.186872 4.512458 3.946924 1.923946 4.810469 3.968886 4.872077 5.289374 4.871369 3.459464 5.698004 2.857756 3.190530 4.095409 3.525810 6.269018 7.109649 5.608303 0.000000 2.939646 3.281395 4.036758 1.763295 3.499347 3.992722 3.312667 2.359390 5.161622 3.546849 4.493630 4.981382 4.739621 3.271444 5.358632 3.148359 3.496255 4.335519 3.785556 5.849456 6.623415 5.116191 0.976414 0.000000 4.476562 4.643526 5.529502 3.261550 5.012386 5.420924 4.731107 2.599975 5.643345 4.630919 5.505888 6.246137 5.832195 4.154239 6.640203 3.562990 4.003979 4.986480 4.395522 7.126886 7.946035 6.420564 0.962265 1.556733 0.000000 3.751257 2.842808 4.966558 3.664983 4.149256 3.899817 4.461070 3.335988 3.175393 5.137426 5.984541 4.000258 3.437406 4.622909 4.027251 3.808042 3.324407 2.649524 1.667085 4.263625 5.175186 3.811204 2.827003 3.035223 3.567073 0.000000 2.983084 1.918986 4.110140 3.121080 3.566620 3.381521 4.052052 3.734485 3.708154 4.981455 5.846318 3.644991 3.306786 4.645543 3.546624 4.170842 3.740331 3.056328 2.173181 3.552535 4.418313 2.970142 3.075075 2.969874 3.840404 0.969632 0.000000 3.725606 3.125740 4.968735 3.275577 4.193979 4.148381 4.332321 2.738201 3.658274 4.812113 5.701556 4.504665 3.962378 4.263066 4.674408 3.408365 3.157684 3.064952 2.183314 5.014675 5.908429 4.459696 1.906059 2.260579 2.599948 0.973615 1.533396 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:-1.0377,-1.421,-.1822;-1.4527,-.3032,-.9802;-2.0481,-2.3334,-.0797;.129,-1.98,-.7455;-.6784,-.8692,1.1729;-.8462,.1415,1.3448;.215,-1.1358,1.5737;2.9434,.1512,-.1433;1.3052,3.579,.1136;1.645,-1.3195,2.1322;1.8321,-1.3476,3.0745;-1.0661,1.58,1.5881;-.3472,2.1012,1.1756;2.2181,-.6184,1.7215;-1.8931,1.8064,1.1153;2.934,.5383,.7491;2.4119,1.3573,.6672;1.0894,2.6455,.2029;.8786,2.3019,-.7084;-3.2358,1.6249,-.0926;-4.1711,1.4845,.0812;-2.92,.8399,-.5666;2.3323,-.7422,-1.7339;1.6299,-1.3405,-1.4146;2.8873,-1.2563,-2.3286;.5331,1.4115,-2.0748;-.2671,.8921,-1.9011;1.2303,.7428,-2.1958; 0.5980027 0.4983484 0.4197929 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= 1.66D-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 -936.514023395226 -936.514023395 1 9.336464629627e+02 -4.134304594300e+03 1.307527921507e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.17% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.97D+01 1.21D+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= 2.40D+00 2.18D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.67D-02 1.82D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.20D-04 1.21D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.87D-07 3.00D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.10D-10 1.30D-06. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.70D-13 3.31D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.35D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.378 -1.363 84.600 0.454 0.270 79.322 101.788 -0.586 100.491 -0.572 0.858 94.618 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7379.700S Fri May 5 10:43:25 2023 -24.66516 -24.65918 -24.63755 -19.16917 -19.16514 -19.15342 -19.14901 -19.14506 -19.13918 -19.13834 -19.13031 -6.87590 -1.21356 -1.17458 -1.16161 -1.07147 -1.05536 -1.04621 -1.04077 -1.03557 -1.02611 -1.02081 -1.01460 -0.60632 -0.59602 -0.57993 -0.57174 -0.56877 -0.56182 -0.55372 -0.54988 -0.54259 -0.53337 -0.51204 -0.50896 -0.45653 -0.45537 -0.43573 -0.43421 -0.42887 -0.42109 -0.41839 -0.40897 -0.40294 -0.39880 -0.39289 -0.38458 -0.37672 -0.36699 -0.35829 -0.34981 -0.34562 -0.34394 -0.33731 -0.33584 -0.32832 -0.01889 0.00252 0.01593 0.01971 0.04761 0.05524 0.07197 0.07512 0.08214 0.08621 0.10419 0.10835 0.11485 0.12111 0.12731 0.13815 0.14040 0.14843 0.14954 0.15635 0.16408 0.17045 0.18069 0.18270 0.19301 0.19431 0.20136 0.20343 0.21459 0.21971 0.22060 0.22905 0.23177 0.23463 0.24012 0.24331 0.24967 0.25076 0.25682 0.25974 0.26841 0.27534 0.27982 0.28980 0.29192 0.29923 0.30321 0.30745 0.31583 0.31963 0.33181 0.33635 0.34444 0.36516 0.36859 0.38006 0.38765 0.39383 0.39800 0.41312 0.42949 0.44190 0.45425 0.46041 0.48413 0.49082 0.49851 0.50783 0.51882 0.52184 0.52862 0.53208 0.54299 0.55731 0.56194 0.57189 0.58117 0.59056 0.59139 0.59919 0.61055 0.62196 0.62983 0.63785 0.65844 0.67636 0.71764 0.77779 0.90447 0.91985 0.94703 0.95378 0.95701 0.97017 0.98959 0.99255 1.00067 1.00265 1.01146 1.02771 1.03227 1.04048 1.04482 1.05096 1.05300 1.06389 1.07146 1.08063 1.09163 1.09983 1.10809 1.13531 1.13775 1.17038 1.23566 1.24222 1.26070 1.26737 1.28297 1.29065 1.29421 1.30399 1.31542 1.31978 1.33292 1.34293 1.35119 1.35871 1.36693 1.37370 1.38167 1.39608 1.39811 1.41994 1.42184 1.42755 1.44243 1.44870 1.45311 1.46214 1.48491 1.49393 1.50524 1.51382 1.51909 1.53467 1.54331 1.56397 1.57982 1.59229 1.60270 1.62893 1.63660 1.66237 1.69032 1.70936 1.72191 1.73883 1.74886 1.76311 1.77771 1.80218 1.81203 1.85755 1.87125 1.96957 1.99456 2.00751 2.00899 2.01929 2.06554 2.09207 2.12939 2.16160 2.18518 2.20121 2.23131 2.25088 2.25648 2.27280 2.28529 2.29928 2.30747 2.33046 2.37955 2.39096 2.41707 2.42177 2.45653 2.48211 2.49310 2.52800 2.61093 2.62599 2.62881 2.66641 2.68241 2.69187 2.74004 2.76270 2.77590 2.80928 2.84507 2.87941 3.04760 3.06054 3.08353 3.10522 3.10690 3.11693 3.12333 3.12832 3.13196 3.14503 3.17198 3.17693 3.18582 3.22018 3.24510 3.27573 3.28796 3.29219 3.30278 3.30361 3.31681 3.33494 3.34289 3.46981 3.64363 3.64970 3.67347 3.68854 3.70081 3.73158 3.74801 3.78102 3.78511 3.80131 3.80988 3.81874 3.83057 3.83727 3.87597 3.87896 3.89434 3.89566 3.89899 3.91021 3.91730 3.92280 3.92899 3.96606 3.97681 4.08639 4.23337 4.25216 4.37043 4.64751 4.65788 4.96129 4.97654 4.98269 4.98703 5.00001 5.02153 5.04692 5.07101 5.34024 5.35326 5.37505 5.38581 5.39687 5.43176 5.47908 5.56635 5.62258 5.63835 5.64302 5.65696 5.66383 5.67487 5.71744 5.80339 6.34430 6.34576 6.35640 6.40088 6.42436 6.46652 6.54284 6.63144 6.66965 14.55107 49.84859 49.85887 49.88234 49.89940 49.91695 49.92903 49.94350 49.95449 66.82947 66.83891 66.85842 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 1.100268 -0.534923 -0.266515 -0.437822 -0.974662 0.539021 0.549099 0.336702 0.306793 -0.698809 0.294266 -0.685808 0.378456 0.396730 0.370791 -0.627010 0.345019 -0.754919 0.408493 -0.575288 0.279088 0.284362 -0.674954 0.298187 0.313505 -0.593787 0.286336 0.337384 -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 1.100268 -0.534923 -0.266515 -0.437822 0.113458 -0.007813 0.063439 0.054710 -0.039633 -0.011839 -0.063263 0.029933 0.00000 6.99686121e-01 9.18783995e-01 -1.01316713e-02 8.83781149e+01 -1.36278574e+00 8.45997057e+01 4.53819145e-01 2.70144450e-01 7.93221495e+01 -6.3825 -0.0005 -0.0004 0.0010 1.2222 4.0240 36.6130 45.0068 49.4959 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 36.6109 45.0064 49.4888 59.1852 61.5094 78.3946 91.4918 92.8246 118.3955 144.1770 156.0439 171.4347 181.9335 189.6068 201.9781 218.9577 228.0021 240.2849 245.6798 276.3092 282.5718 288.3981 305.2797 309.3628 334.0090 354.6789 371.2528 375.6510 401.8363 450.7278 484.2500 498.5112 500.4718 515.9600 524.0862 553.9463 558.5101 602.7245 622.4160 652.1693 693.9126 729.0747 738.9426 775.3119 809.3175 859.0532 928.4393 950.4902 976.7235 1058.0167 1089.1085 1151.1822 1218.9457 1276.6389 1620.5145 1631.0310 1639.9780 1652.2851 1680.5229 1694.6492 1717.5294 1774.5590 2460.6966 2882.8398 3201.5402 3255.6206 3530.6970 3564.2923 3604.3458 3628.6794 3650.9864 3697.3214 3726.5970 3758.6779 3873.9959 3880.8059 3889.1601 3894.7661 5.6719 8.5081 6.8408 6.8387 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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:.3067,-1.6809,.2861;-.647,-1.4223,-.7542;.2177,-2.9785,.701;1.5978,-1.3597,-.1837;-.0234,-.7372,1.4132;-.8705,-.1437,1.3163;.7312,-.186,1.8088;2.0017,2.1935,-.3757;-1.5745,3.3712,-.9443;1.782,.8381,2.2965;1.7952,1.1763,3.1961;-2.0627,.714,1.1756;-1.8607,1.4715,.5891;1.756,1.6122,1.673;-2.7321,.1659,.7172;1.595,2.6564,.377;.6697,2.8111,.1126;-1.0888,2.6193,-.591;-.8643,2.0249,-1.3586;-3.3722,-1.1935,-.3012;-3.9567,-1.9081,-.032;-2.5343,-1.6041,-.5655;2.4274,.7885,-1.6192;2.3042,-.0307,-1.1024;3.2622,.6986,-2.0892;-.287,.8633,-2.4058;-.5125,-.0073,-2.0435;.6863,.8843,-2.389; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 956.6462092893 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) -0.0300228537 0.000000 1.434735 0.000000 1.365219 2.299362 0.000000 1.411054 2.317031 2.303917 0.000000 1.506609 2.357065 2.364062 2.359227 0.000000 2.193145 2.443633 3.098201 3.133875 1.038879 0.000000 2.175716 3.161781 3.047809 2.469544 1.014798 1.676315 0.000000 4.280465 4.498089 5.576000 3.581216 3.986295 4.071261 3.471086 0.000000 5.529560 4.886060 6.799812 5.746572 4.984241 4.237939 5.054652 3.807809 0.000000 3.544533 4.507307 4.422562 3.318950 2.553662 2.993432 1.546177 3.004369 5.308976 0.000000 4.341345 5.321776 5.096683 4.229977 3.185499 3.518852 2.216371 3.719551 5.771935 0.961119 0.000000 3.484340 3.208098 4.365803 4.421244 2.514230 1.475400 3.002860 4.595118 3.434066 4.006699 4.379485 0.000000 3.837513 3.413373 4.912694 4.535829 2.988829 2.029293 3.309519 4.045989 2.458033 4.072509 4.499899 0.979083 0.000000 3.855963 4.568740 4.938161 3.507715 2.958612 3.179480 2.074131 2.143718 4.586563 0.994304 1.584711 3.954349 3.778223 0.000000 3.582033 3.005888 4.311559 4.678450 2.938944 1.979981 3.648337 5.264496 3.791345 4.829404 5.259507 0.979053 1.574903 4.811290 0.000000 4.525551 4.789779 5.809857 4.055039 3.899988 3.847338 3.297830 0.972740 3.507502 2.650631 3.190323 4.217816 3.659355 1.672129 5.004266 0.000000 4.510023 4.517388 5.836990 4.283072 3.842244 3.542930 3.444381 1.547268 2.543079 3.146338 3.667056 3.604755 2.902515 2.247741 4.351478 0.974684 0.000000 4.605275 4.068956 5.891692 4.818324 4.051968 3.364490 4.116013 3.127101 0.962285 4.444307 4.974127 2.774844 1.818238 3.772656 3.229752 2.853285 1.903739 0.000000 4.220056 3.506485 5.517833 4.347126 4.002400 3.443502 4.179252 3.034511 1.577526 4.665922 5.342095 3.094638 2.256651 4.028233 3.354656 3.075581 2.266215 0.996469 0.000000 3.757203 2.772075 4.132611 4.974224 3.789726 3.158576 4.722872 6.352653 4.947842 6.118911 6.674508 2.744818 3.190496 6.169903 1.815189 6.321002 5.704850 4.453698 4.214925 0.000000 4.281220 3.422234 4.371368 5.583601 4.350897 3.801982 5.322661 7.241795 5.863222 6.774628 7.281347 3.452601 4.024960 6.923431 2.522369 7.198846 6.610254 5.388385 5.176005 0.961639 0.000000 2.966858 1.905425 3.326692 4.156954 3.312339 2.905497 4.279287 5.918884 5.081109 5.725889 6.373763 2.937215 3.353485 5.810510 2.194894 6.007629 5.497249 4.464001 4.072750 0.969813 1.549269 0.000000 3.771710 3.884279 4.945348 2.713597 4.186872 4.512458 3.946924 1.923946 4.810469 3.968886 4.872077 5.289374 4.871369 3.459464 5.698004 2.857756 3.190530 4.095409 3.525810 6.269018 7.109649 5.608303 0.000000 2.939646 3.281395 4.036758 1.763295 3.499347 3.992722 3.312667 2.359390 5.161622 3.546849 4.493630 4.981382 4.739621 3.271444 5.358632 3.148359 3.496255 4.335519 3.785556 5.849456 6.623415 5.116191 0.976414 0.000000 4.476562 4.643526 5.529502 3.261550 5.012386 5.420924 4.731107 2.599975 5.643345 4.630919 5.505888 6.246137 5.832195 4.154239 6.640203 3.562990 4.003979 4.986480 4.395522 7.126886 7.946035 6.420564 0.962265 1.556733 0.000000 3.751257 2.842808 4.966558 3.664983 4.149256 3.899817 4.461070 3.335988 3.175393 5.137426 5.984541 4.000258 3.437406 4.622909 4.027251 3.808042 3.324407 2.649524 1.667085 4.263625 5.175186 3.811204 2.827003 3.035223 3.567073 0.000000 2.983084 1.918986 4.110140 3.121080 3.566620 3.381521 4.052052 3.734485 3.708154 4.981455 5.846318 3.644991 3.306786 4.645543 3.546624 4.170842 3.740331 3.056328 2.173181 3.552535 4.418313 2.970142 3.075075 2.969874 3.840404 0.969632 0.000000 3.725606 3.125740 4.968735 3.275577 4.193979 4.148381 4.332321 2.738201 3.658274 4.812113 5.701556 4.504665 3.962378 4.263066 4.674408 3.408365 3.157684 3.064952 2.183314 5.014675 5.908429 4.459696 1.906059 2.260579 2.599948 0.973615 1.533396 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:-1.0377,-1.421,-.1822;-1.4527,-.3032,-.9802;-2.0481,-2.3334,-.0797;.129,-1.98,-.7455;-.6784,-.8692,1.1729;-.8462,.1415,1.3448;.215,-1.1358,1.5737;2.9434,.1512,-.1433;1.3052,3.579,.1136;1.645,-1.3195,2.1322;1.8321,-1.3476,3.0745;-1.0661,1.58,1.5881;-.3472,2.1012,1.1756;2.2181,-.6184,1.7215;-1.8931,1.8064,1.1153;2.934,.5383,.7491;2.4119,1.3573,.6672;1.0894,2.6455,.2029;.8786,2.3019,-.7084;-3.2358,1.6249,-.0926;-4.1711,1.4845,.0812;-2.92,.8399,-.5666;2.3323,-.7422,-1.7339;1.6299,-1.3405,-1.4146;2.8873,-1.2563,-2.3286;.5331,1.4115,-2.0748;-.2671,.8921,-1.9011;1.2303,.7428,-2.1958; 0.5980027 0.4983484 0.4197929 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= 1.66D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514023395257 -936.514023395 1 9.336464651148e+02 -4.134304594089e+03 1.307527919143e+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. PT73.200S Fri May 5 10:43:35 2023 -24.66516 -24.65918 -24.63755 -19.16917 -19.16514 -19.15342 -19.14901 -19.14506 -19.13919 -19.13834 -19.13031 -6.87590 -1.21356 -1.17458 -1.16161 -1.07147 -1.05536 -1.04621 -1.04077 -1.03557 -1.02611 -1.02082 -1.01460 -0.60632 -0.59602 -0.57993 -0.57174 -0.56877 -0.56182 -0.55372 -0.54988 -0.54259 -0.53337 -0.51204 -0.50896 -0.45653 -0.45537 -0.43573 -0.43421 -0.42887 -0.42109 -0.41839 -0.40897 -0.40294 -0.39880 -0.39289 -0.38458 -0.37672 -0.36699 -0.35829 -0.34981 -0.34562 -0.34394 -0.33731 -0.33584 -0.32832 -0.01889 0.00252 0.01593 0.01971 0.04761 0.05524 0.07197 0.07512 0.08214 0.08621 0.10419 0.10835 0.11485 0.12111 0.12731 0.13815 0.14040 0.14843 0.14954 0.15635 0.16408 0.17045 0.18069 0.18270 0.19301 0.19431 0.20136 0.20343 0.21459 0.21971 0.22060 0.22905 0.23177 0.23463 0.24012 0.24331 0.24967 0.25076 0.25682 0.25974 0.26841 0.27534 0.27982 0.28980 0.29192 0.29923 0.30321 0.30745 0.31583 0.31963 0.33181 0.33635 0.34444 0.36516 0.36859 0.38006 0.38765 0.39383 0.39800 0.41312 0.42949 0.44190 0.45425 0.46041 0.48413 0.49082 0.49851 0.50783 0.51882 0.52184 0.52862 0.53208 0.54299 0.55731 0.56194 0.57189 0.58117 0.59056 0.59139 0.59919 0.61055 0.62196 0.62983 0.63785 0.65844 0.67636 0.71764 0.77779 0.90447 0.91985 0.94703 0.95378 0.95701 0.97017 0.98959 0.99255 1.00067 1.00265 1.01146 1.02771 1.03227 1.04048 1.04482 1.05096 1.05300 1.06389 1.07146 1.08063 1.09163 1.09983 1.10809 1.13531 1.13775 1.17038 1.23566 1.24222 1.26070 1.26737 1.28297 1.29065 1.29421 1.30399 1.31542 1.31978 1.33292 1.34293 1.35119 1.35871 1.36693 1.37370 1.38167 1.39608 1.39811 1.41994 1.42184 1.42755 1.44243 1.44870 1.45311 1.46214 1.48491 1.49393 1.50524 1.51382 1.51909 1.53467 1.54331 1.56397 1.57982 1.59229 1.60270 1.62893 1.63660 1.66237 1.69032 1.70936 1.72191 1.73883 1.74886 1.76311 1.77771 1.80218 1.81203 1.85755 1.87125 1.96957 1.99456 2.00751 2.00899 2.01929 2.06554 2.09207 2.12939 2.16160 2.18518 2.20121 2.23131 2.25088 2.25648 2.27280 2.28529 2.29928 2.30747 2.33046 2.37955 2.39096 2.41707 2.42177 2.45653 2.48211 2.49310 2.52800 2.61093 2.62599 2.62881 2.66641 2.68241 2.69187 2.74004 2.76270 2.77590 2.80928 2.84507 2.87941 3.04760 3.06054 3.08353 3.10522 3.10690 3.11693 3.12333 3.12832 3.13196 3.14503 3.17198 3.17693 3.18582 3.22018 3.24510 3.27573 3.28796 3.29219 3.30278 3.30361 3.31681 3.33494 3.34289 3.46981 3.64363 3.64970 3.67347 3.68854 3.70081 3.73158 3.74801 3.78102 3.78511 3.80132 3.80988 3.81874 3.83057 3.83727 3.87597 3.87896 3.89434 3.89566 3.89899 3.91021 3.91730 3.92280 3.92899 3.96606 3.97681 4.08639 4.23337 4.25216 4.37043 4.64751 4.65788 4.96129 4.97654 4.98269 4.98703 5.00001 5.02153 5.04692 5.07101 5.34024 5.35326 5.37505 5.38581 5.39687 5.43176 5.47908 5.56635 5.62258 5.63835 5.64302 5.65696 5.66383 5.67487 5.71744 5.80339 6.34430 6.34576 6.35640 6.40088 6.42436 6.46652 6.54284 6.63144 6.66965 14.55107 49.84859 49.85887 49.88234 49.89940 49.91695 49.92903 49.94350 49.95449 66.82947 66.83891 66.85842 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 1.100268 -0.534923 -0.266515 -0.437822 -0.974661 0.539020 0.549099 0.336702 0.306792 -0.698809 0.294266 -0.685808 0.378456 0.396730 0.370791 -0.627010 0.345019 -0.754918 0.408493 -0.575288 0.279088 0.284362 -0.674954 0.298187 0.313505 -0.593788 0.286336 0.337384 0.00000 1.7784 2.3353 -0.0258 2.9355 -65.9319 -76.0566 -69.6605 -7.1176 -4.4062 1.9394 4.6178 -5.5069 0.8892 -7.1176 -4.4062 1.9394 -63.7163 49.9510 16.0913 36.0236 6.0174 -21.2515 32.3838 -35.5002 0.8267 5.2384 -1293.9233 -1022.3515 -692.4338 -137.7989 -102.5870 54.1798 26.2818 38.2281 -5.1309 -450.8158 -320.2718 -330.0409 31.2656 -20.9380 -42.2995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-017 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5140234 RMSD=2.370e-09 Dipole=-0.1472308,1.1037179,-0.3065231 Quadrupole=5.8648336,-5.6765692,-0.1882644,3.1361658,-3.427678,0.6284293 PG=C01 [X(B1F3H16O8)] 0 0.3066553097 -1.6809035378 0.2861111847 0 -0.6469762318 -1.4222865275 -0.7541625497 0 0.2177369705 -2.978508979 0.7010040831 0 1.5978494858 -1.3596572302 -0.1836667581 0 -0.0233989108 -0.7372199541 1.4132296599 0 -0.8705318703 -0.1437284023 1.3162606888 0 0.7312196713 -0.1859895498 1.808844887 0 2.0016913247 2.1935305027 -0.3756975906 0 -1.5745220497 3.371155665 -0.9442960112 0 1.7819592223 0.838108262 2.2965268251 0 1.7952004073 1.1762900149 3.1960866213 0 -2.0627378101 0.7139768586 1.1755756446 0 -1.8606744499 1.471461763 0.58906841 0 1.7559880193 1.612180824 1.6730068795 0 -2.7321469073 0.1659241556 0.7172364292 0 1.595008468 2.6564338938 0.3769989893 0 0.6697124707 2.8111331227 0.1126036104 0 -1.0887937025 2.6193197282 -0.5910208071 0 -0.8642685173 2.0248695278 -1.3585938932 0 -3.3722083719 -1.1934820188 -0.3012166893 0 -3.9566818465 -1.908085867 -0.0319918532 0 -2.5343050212 -1.6040853783 -0.5655281519 0 2.427368649 0.7885289337 -1.6192164312 0 2.3042488322 -0.0306805847 -1.1023787753 0 3.2622108098 0.6986094254 -2.0892238868 0 -0.2869647759 0.8633151739 -2.4058201906 0 -0.5124740005 -0.0073419112 -2.0434833906 0 0.6862790817 0.8842516154 -2.3889601157 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 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:.3067,-1.6809,.2861;-.647,-1.4223,-.7542;.2177,-2.9785,.701;1.5978,-1.3597,-.1837;-.0234,-.7372,1.4132;-.8705,-.1437,1.3163;.7312,-.186,1.8088;2.0017,2.1935,-.3757;-1.5745,3.3712,-.9443;1.782,.8381,2.2965;1.7952,1.1763,3.1961;-2.0627,.714,1.1756;-1.8607,1.4715,.5891;1.756,1.6122,1.673;-2.7321,.1659,.7172;1.595,2.6564,.377;.6697,2.8111,.1126;-1.0888,2.6193,-.591;-.8643,2.0249,-1.3586;-3.3722,-1.1935,-.3012;-3.9567,-1.9081,-.032;-2.5343,-1.6041,-.5655;2.4274,.7885,-1.6192;2.3042,-.0307,-1.1024;3.2622,.6986,-2.0892;-.287,.8633,-2.4058;-.5125,-.0073,-2.0435;.6863,.8843,-2.389; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 956.6462092893 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) -0.0300228537 0.000000 1.434735 0.000000 1.365219 2.299362 0.000000 1.411054 2.317031 2.303917 0.000000 1.506609 2.357065 2.364062 2.359227 0.000000 2.193145 2.443633 3.098201 3.133875 1.038879 0.000000 2.175716 3.161781 3.047809 2.469544 1.014798 1.676315 0.000000 4.280465 4.498089 5.576000 3.581216 3.986295 4.071261 3.471086 0.000000 5.529560 4.886060 6.799812 5.746572 4.984241 4.237939 5.054652 3.807809 0.000000 3.544533 4.507307 4.422562 3.318950 2.553662 2.993432 1.546177 3.004369 5.308976 0.000000 4.341345 5.321776 5.096683 4.229977 3.185499 3.518852 2.216371 3.719551 5.771935 0.961119 0.000000 3.484340 3.208098 4.365803 4.421244 2.514230 1.475400 3.002860 4.595118 3.434066 4.006699 4.379485 0.000000 3.837513 3.413373 4.912694 4.535829 2.988829 2.029293 3.309519 4.045989 2.458033 4.072509 4.499899 0.979083 0.000000 3.855963 4.568740 4.938161 3.507715 2.958612 3.179480 2.074131 2.143718 4.586563 0.994304 1.584711 3.954349 3.778223 0.000000 3.582033 3.005888 4.311559 4.678450 2.938944 1.979981 3.648337 5.264496 3.791345 4.829404 5.259507 0.979053 1.574903 4.811290 0.000000 4.525551 4.789779 5.809857 4.055039 3.899988 3.847338 3.297830 0.972740 3.507502 2.650631 3.190323 4.217816 3.659355 1.672129 5.004266 0.000000 4.510023 4.517388 5.836990 4.283072 3.842244 3.542930 3.444381 1.547268 2.543079 3.146338 3.667056 3.604755 2.902515 2.247741 4.351478 0.974684 0.000000 4.605275 4.068956 5.891692 4.818324 4.051968 3.364490 4.116013 3.127101 0.962285 4.444307 4.974127 2.774844 1.818238 3.772656 3.229752 2.853285 1.903739 0.000000 4.220056 3.506485 5.517833 4.347126 4.002400 3.443502 4.179252 3.034511 1.577526 4.665922 5.342095 3.094638 2.256651 4.028233 3.354656 3.075581 2.266215 0.996469 0.000000 3.757203 2.772075 4.132611 4.974224 3.789726 3.158576 4.722872 6.352653 4.947842 6.118911 6.674508 2.744818 3.190496 6.169903 1.815189 6.321002 5.704850 4.453698 4.214925 0.000000 4.281220 3.422234 4.371368 5.583601 4.350897 3.801982 5.322661 7.241795 5.863222 6.774628 7.281347 3.452601 4.024960 6.923431 2.522369 7.198846 6.610254 5.388385 5.176005 0.961639 0.000000 2.966858 1.905425 3.326692 4.156954 3.312339 2.905497 4.279287 5.918884 5.081109 5.725889 6.373763 2.937215 3.353485 5.810510 2.194894 6.007629 5.497249 4.464001 4.072750 0.969813 1.549269 0.000000 3.771710 3.884279 4.945348 2.713597 4.186872 4.512458 3.946924 1.923946 4.810469 3.968886 4.872077 5.289374 4.871369 3.459464 5.698004 2.857756 3.190530 4.095409 3.525810 6.269018 7.109649 5.608303 0.000000 2.939646 3.281395 4.036758 1.763295 3.499347 3.992722 3.312667 2.359390 5.161622 3.546849 4.493630 4.981382 4.739621 3.271444 5.358632 3.148359 3.496255 4.335519 3.785556 5.849456 6.623415 5.116191 0.976414 0.000000 4.476562 4.643526 5.529502 3.261550 5.012386 5.420924 4.731107 2.599975 5.643345 4.630919 5.505888 6.246137 5.832195 4.154239 6.640203 3.562990 4.003979 4.986480 4.395522 7.126886 7.946035 6.420564 0.962265 1.556733 0.000000 3.751257 2.842808 4.966558 3.664983 4.149256 3.899817 4.461070 3.335988 3.175393 5.137426 5.984541 4.000258 3.437406 4.622909 4.027251 3.808042 3.324407 2.649524 1.667085 4.263625 5.175186 3.811204 2.827003 3.035223 3.567073 0.000000 2.983084 1.918986 4.110140 3.121080 3.566620 3.381521 4.052052 3.734485 3.708154 4.981455 5.846318 3.644991 3.306786 4.645543 3.546624 4.170842 3.740331 3.056328 2.173181 3.552535 4.418313 2.970142 3.075075 2.969874 3.840404 0.969632 0.000000 3.725606 3.125740 4.968735 3.275577 4.193979 4.148381 4.332321 2.738201 3.658274 4.812113 5.701556 4.504665 3.962378 4.263066 4.674408 3.408365 3.157684 3.064952 2.183314 5.014675 5.908429 4.459696 1.906059 2.260579 2.599948 0.973615 1.533396 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:-1.0377,-1.421,-.1822;-1.4527,-.3032,-.9802;-2.0481,-2.3334,-.0797;.129,-1.98,-.7455;-.6784,-.8692,1.1729;-.8462,.1415,1.3448;.215,-1.1358,1.5737;2.9434,.1512,-.1433;1.3052,3.579,.1136;1.645,-1.3195,2.1322;1.8321,-1.3476,3.0745;-1.0661,1.58,1.5881;-.3472,2.1012,1.1756;2.2181,-.6184,1.7215;-1.8931,1.8064,1.1153;2.934,.5383,.7491;2.4119,1.3573,.6672;1.0894,2.6455,.2029;.8786,2.3019,-.7084;-3.2358,1.6249,-.0926;-4.1711,1.4845,.0812;-2.92,.8399,-.5666;2.3323,-.7422,-1.7339;1.6299,-1.3405,-1.4146;2.8873,-1.2563,-2.3286;.5331,1.4115,-2.0748;-.2671,.8921,-1.9011;1.2303,.7428,-2.1958; 0.5980027 0.4983484 0.4197929 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= 1.66D-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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514023395256 -936.514023395 1 9.336464651148e+02 -4.134304594089e+03 1.307527919143e+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 7.5997 163.14 0.0291 0.000 56 57 0.68779 56 58 -0.11393 -936.234740253 2 Singlet-A 7.7794 159.38 0.0404 0.000 54 57 0.34349 55 57 0.60104 3 Singlet-A 7.8539 157.86 0.0330 0.000 52 57 -0.10865 52 58 -0.15603 54 57 0.53136 54 58 0.21958 55 57 -0.31355 55 58 -0.13071 4 Singlet-A 8.0102 154.78 0.0155 0.000 51 57 -0.17119 52 57 -0.36197 52 58 -0.19849 53 57 0.46229 54 57 -0.14586 54 58 0.10235 5 Singlet-A 8.0421 154.17 0.0641 0.000 52 57 0.44015 52 58 0.16198 53 57 0.42741 53 59 0.12824 53 60 0.12744 54 57 0.13784 6 Singlet-A 8.1223 152.65 0.0435 0.000 51 57 0.61824 51 59 0.13233 51 60 -0.11938 52 58 -0.11312 53 57 0.15832 7 Singlet-A 8.2013 151.18 0.0588 0.000 50 57 0.61683 50 58 -0.24883 50 59 -0.12585 8 Singlet-A 8.4119 147.39 0.0014 0.000 50 57 0.12307 56 58 0.63955 56 59 0.22178 9 Singlet-A 8.4798 146.21 0.0068 0.000 52 57 0.29185 52 58 -0.11577 54 57 -0.20028 54 58 0.40315 54 59 -0.10864 55 58 -0.37520 10 Singlet-A 8.5435 145.12 0.0034 0.000 54 58 0.37612 55 58 0.54049 55 59 0.12237 56 59 -0.11955 11 Singlet-A 8.5816 144.48 0.0178 0.000 49 57 0.16375 53 57 0.15949 53 59 -0.13855 53 60 -0.15764 56 58 -0.11991 56 59 0.42636 56 60 0.38271 12 Singlet-A 8.6677 143.04 0.0054 0.000 49 57 0.33160 52 57 -0.19104 52 58 0.43329 52 59 -0.10637 54 58 0.24009 56 59 -0.20382 13 Singlet-A 8.7045 142.44 0.0087 0.000 49 57 -0.27622 52 57 -0.11751 52 58 0.24836 53 59 0.11886 54 58 0.14325 55 59 0.13710 56 58 -0.16151 56 59 0.37827 56 60 -0.26385 14 Singlet-A 8.7295 142.03 0.0012 0.000 49 57 -0.42317 52 58 0.12164 53 58 -0.17466 56 58 0.11844 56 59 -0.15205 56 60 0.44840 15 Singlet-A 8.8159 140.64 0.0358 0.000 49 57 0.20545 52 59 0.10135 53 57 -0.16498 53 59 0.36421 53 60 0.39565 55 59 -0.15196 55 60 0.15623 56 59 0.11873 56 60 0.15824 16 Singlet-A 8.8284 140.44 0.0065 0.000 49 57 0.12520 51 59 -0.10714 51 60 0.14142 53 59 0.11799 54 58 -0.12450 54 59 0.13538 55 59 0.49127 55 60 -0.25434 56 60 0.15220 17 Singlet-A 8.8727 139.74 0.0054 0.000 51 57 0.12481 51 58 -0.15298 51 59 -0.14517 51 60 0.15793 52 58 0.13199 52 59 -0.11450 53 58 0.47681 53 59 0.10140 54 59 -0.26646 54 60 0.15372 18 Singlet-A 8.8970 139.35 0.0124 0.000 49 57 -0.12390 51 57 -0.11448 51 58 0.17631 51 59 0.19015 51 60 -0.20247 52 58 0.12874 52 59 0.12232 53 58 0.44186 54 59 0.25101 54 60 -0.15153 19 Singlet-A 8.9589 138.39 0.0037 0.000 51 58 -0.24639 51 59 -0.17206 51 60 0.15395 52 58 -0.11236 54 59 0.45921 54 60 -0.13719 55 59 -0.29925 20 Singlet-A 8.9856 137.98 0.0049 0.000 48 57 0.54474 50 57 -0.17808 50 58 -0.30186 50 59 -0.14916 51 58 -0.13692 PT5229.200S Fri May 5 10:54:29 2023 -24.66516 -24.65918 -24.63755 -19.16917 -19.16514 -19.15342 -19.14901 -19.14506 -19.13919 -19.13834 -19.13031 -6.87590 -1.21356 -1.17458 -1.16161 -1.07147 -1.05536 -1.04621 -1.04077 -1.03557 -1.02611 -1.02082 -1.01460 -0.60632 -0.59602 -0.57993 -0.57174 -0.56877 -0.56182 -0.55372 -0.54988 -0.54259 -0.53337 -0.51204 -0.50896 -0.45653 -0.45537 -0.43573 -0.43421 -0.42887 -0.42109 -0.41839 -0.40897 -0.40294 -0.39880 -0.39289 -0.38458 -0.37672 -0.36699 -0.35829 -0.34981 -0.34562 -0.34394 -0.33731 -0.33584 -0.32832 -0.01889 0.00252 0.01593 0.01971 0.04761 0.05524 0.07197 0.07512 0.08214 0.08621 0.10419 0.10835 0.11485 0.12111 0.12731 0.13815 0.14040 0.14843 0.14954 0.15635 0.16408 0.17045 0.18069 0.18270 0.19301 0.19431 0.20136 0.20343 0.21459 0.21971 0.22060 0.22905 0.23177 0.23463 0.24012 0.24331 0.24967 0.25076 0.25682 0.25974 0.26841 0.27534 0.27982 0.28980 0.29192 0.29923 0.30321 0.30745 0.31583 0.31963 0.33181 0.33635 0.34444 0.36516 0.36859 0.38006 0.38765 0.39383 0.39800 0.41312 0.42949 0.44190 0.45425 0.46041 0.48413 0.49082 0.49851 0.50783 0.51882 0.52184 0.52862 0.53208 0.54299 0.55731 0.56194 0.57189 0.58117 0.59056 0.59139 0.59919 0.61055 0.62196 0.62983 0.63785 0.65844 0.67636 0.71764 0.77779 0.90447 0.91985 0.94703 0.95378 0.95701 0.97017 0.98959 0.99255 1.00067 1.00265 1.01146 1.02771 1.03227 1.04048 1.04482 1.05096 1.05300 1.06389 1.07146 1.08063 1.09163 1.09983 1.10809 1.13531 1.13775 1.17038 1.23566 1.24222 1.26070 1.26737 1.28297 1.29065 1.29421 1.30399 1.31542 1.31978 1.33292 1.34293 1.35119 1.35871 1.36693 1.37370 1.38167 1.39608 1.39811 1.41994 1.42184 1.42755 1.44243 1.44870 1.45311 1.46214 1.48491 1.49393 1.50524 1.51382 1.51909 1.53467 1.54331 1.56397 1.57982 1.59229 1.60270 1.62893 1.63660 1.66237 1.69032 1.70936 1.72191 1.73883 1.74886 1.76311 1.77771 1.80218 1.81203 1.85755 1.87125 1.96957 1.99456 2.00751 2.00899 2.01929 2.06554 2.09207 2.12939 2.16160 2.18518 2.20121 2.23131 2.25088 2.25648 2.27280 2.28529 2.29928 2.30747 2.33046 2.37955 2.39096 2.41707 2.42177 2.45653 2.48211 2.49310 2.52800 2.61093 2.62599 2.62881 2.66641 2.68241 2.69187 2.74004 2.76270 2.77590 2.80928 2.84507 2.87941 3.04760 3.06054 3.08353 3.10522 3.10690 3.11693 3.12333 3.12832 3.13196 3.14503 3.17198 3.17693 3.18582 3.22018 3.24510 3.27573 3.28796 3.29219 3.30278 3.30361 3.31681 3.33494 3.34289 3.46981 3.64363 3.64970 3.67347 3.68854 3.70081 3.73158 3.74801 3.78102 3.78511 3.80132 3.80988 3.81874 3.83057 3.83727 3.87597 3.87896 3.89434 3.89566 3.89899 3.91021 3.91730 3.92280 3.92899 3.96606 3.97681 4.08639 4.23337 4.25216 4.37043 4.64751 4.65788 4.96129 4.97654 4.98269 4.98703 5.00001 5.02153 5.04692 5.07101 5.34024 5.35326 5.37505 5.38581 5.39687 5.43176 5.47908 5.56635 5.62258 5.63835 5.64302 5.65696 5.66383 5.67487 5.71744 5.80339 6.34430 6.34576 6.35640 6.40088 6.42436 6.46652 6.54284 6.63144 6.66965 14.55107 49.84859 49.85887 49.88234 49.89940 49.91695 49.92903 49.94350 49.95449 66.82947 66.83891 66.85842 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 1.100268 -0.534923 -0.266515 -0.437822 -0.974661 0.539020 0.549099 0.336702 0.306792 -0.698809 0.294266 -0.685808 0.378456 0.396730 0.370791 -0.627010 0.345019 -0.754918 0.408493 -0.575288 0.279088 0.284362 -0.674954 0.298187 0.313505 -0.593788 0.286336 0.337384 -0.00000 1.7784 2.3353 -0.0258 2.9355 -65.9319 -76.0566 -69.6605 -7.1176 -4.4062 1.9394 4.6178 -5.5069 0.8892 -7.1176 -4.4062 1.9394 -63.7163 49.9510 16.0913 36.0236 6.0174 -21.2515 32.3838 -35.5002 0.8267 5.2384 -1293.9233 -1022.3515 -692.4338 -137.7989 -102.5870 54.1798 26.2818 38.2281 -5.1309 -450.8158 -320.2718 -330.0409 31.2656 -20.9380 -42.2995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-017 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5140234 RMSD=2.370e-09 PG=C01 [X(B1F3H16O8)] 0 0.3066553097 -1.6809035378 0.2861111847 0 -0.6469762318 -1.4222865275 -0.7541625497 0 0.2177369705 -2.978508979 0.7010040831 0 1.5978494858 -1.3596572302 -0.1836667581 0 -0.0233989108 -0.7372199541 1.4132296599 0 -0.8705318703 -0.1437284023 1.3162606888 0 0.7312196713 -0.1859895498 1.808844887 0 2.0016913247 2.1935305027 -0.3756975906 0 -1.5745220497 3.371155665 -0.9442960112 0 1.7819592223 0.838108262 2.2965268251 0 1.7952004073 1.1762900149 3.1960866213 0 -2.0627378101 0.7139768586 1.1755756446 0 -1.8606744499 1.471461763 0.58906841 0 1.7559880193 1.612180824 1.6730068795 0 -2.7321469073 0.1659241556 0.7172364292 0 1.595008468 2.6564338938 0.3769989893 0 0.6697124707 2.8111331227 0.1126036104 0 -1.0887937025 2.6193197282 -0.5910208071 0 -0.8642685173 2.0248695278 -1.3585938932 0 -3.3722083719 -1.1934820188 -0.3012166893 0 -3.9566818465 -1.908085867 -0.0319918532 0 -2.5343050212 -1.6040853783 -0.5655281519 0 2.427368649 0.7885289337 -1.6192164312 0 2.3042488322 -0.0306805847 -1.1023787753 0 3.2622108098 0.6986094254 -2.0892238868 0 -0.2869647759 0.8633151739 -2.4058201906 0 -0.5124740005 -0.0073419112 -2.0434833906 0 0.6862790817 0.8842516154 -2.3889601157 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 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:.3067,-1.6809,.2861;-.647,-1.4223,-.7542;.2177,-2.9785,.701;1.5978,-1.3597,-.1837;-.0234,-.7372,1.4132;-.8705,-.1437,1.3163;.7312,-.186,1.8088;2.0017,2.1935,-.3757;-1.5745,3.3712,-.9443;1.782,.8381,2.2965;1.7952,1.1763,3.1961;-2.0627,.714,1.1756;-1.8607,1.4715,.5891;1.756,1.6122,1.673;-2.7321,.1659,.7172;1.595,2.6564,.377;.6697,2.8111,.1126;-1.0888,2.6193,-.591;-.8643,2.0249,-1.3586;-3.3722,-1.1935,-.3012;-3.9567,-1.9081,-.032;-2.5343,-1.6041,-.5655;2.4274,.7885,-1.6192;2.3042,-.0307,-1.1024;3.2622,.6986,-2.0892;-.287,.8633,-2.4058;-.5125,-.0073,-2.0435;.6863,.8843,-2.389; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF34 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 956.6462092893 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) -0.0300228537 0.000000 1.434735 0.000000 1.365219 2.299362 0.000000 1.411054 2.317031 2.303917 0.000000 1.506609 2.357065 2.364062 2.359227 0.000000 2.193145 2.443633 3.098201 3.133875 1.038879 0.000000 2.175716 3.161781 3.047809 2.469544 1.014798 1.676315 0.000000 4.280465 4.498089 5.576000 3.581216 3.986295 4.071261 3.471086 0.000000 5.529560 4.886060 6.799812 5.746572 4.984241 4.237939 5.054652 3.807809 0.000000 3.544533 4.507307 4.422562 3.318950 2.553662 2.993432 1.546177 3.004369 5.308976 0.000000 4.341345 5.321776 5.096683 4.229977 3.185499 3.518852 2.216371 3.719551 5.771935 0.961119 0.000000 3.484340 3.208098 4.365803 4.421244 2.514230 1.475400 3.002860 4.595118 3.434066 4.006699 4.379485 0.000000 3.837513 3.413373 4.912694 4.535829 2.988829 2.029293 3.309519 4.045989 2.458033 4.072509 4.499899 0.979083 0.000000 3.855963 4.568740 4.938161 3.507715 2.958612 3.179480 2.074131 2.143718 4.586563 0.994304 1.584711 3.954349 3.778223 0.000000 3.582033 3.005888 4.311559 4.678450 2.938944 1.979981 3.648337 5.264496 3.791345 4.829404 5.259507 0.979053 1.574903 4.811290 0.000000 4.525551 4.789779 5.809857 4.055039 3.899988 3.847338 3.297830 0.972740 3.507502 2.650631 3.190323 4.217816 3.659355 1.672129 5.004266 0.000000 4.510023 4.517388 5.836990 4.283072 3.842244 3.542930 3.444381 1.547268 2.543079 3.146338 3.667056 3.604755 2.902515 2.247741 4.351478 0.974684 0.000000 4.605275 4.068956 5.891692 4.818324 4.051968 3.364490 4.116013 3.127101 0.962285 4.444307 4.974127 2.774844 1.818238 3.772656 3.229752 2.853285 1.903739 0.000000 4.220056 3.506485 5.517833 4.347126 4.002400 3.443502 4.179252 3.034511 1.577526 4.665922 5.342095 3.094638 2.256651 4.028233 3.354656 3.075581 2.266215 0.996469 0.000000 3.757203 2.772075 4.132611 4.974224 3.789726 3.158576 4.722872 6.352653 4.947842 6.118911 6.674508 2.744818 3.190496 6.169903 1.815189 6.321002 5.704850 4.453698 4.214925 0.000000 4.281220 3.422234 4.371368 5.583601 4.350897 3.801982 5.322661 7.241795 5.863222 6.774628 7.281347 3.452601 4.024960 6.923431 2.522369 7.198846 6.610254 5.388385 5.176005 0.961639 0.000000 2.966858 1.905425 3.326692 4.156954 3.312339 2.905497 4.279287 5.918884 5.081109 5.725889 6.373763 2.937215 3.353485 5.810510 2.194894 6.007629 5.497249 4.464001 4.072750 0.969813 1.549269 0.000000 3.771710 3.884279 4.945348 2.713597 4.186872 4.512458 3.946924 1.923946 4.810469 3.968886 4.872077 5.289374 4.871369 3.459464 5.698004 2.857756 3.190530 4.095409 3.525810 6.269018 7.109649 5.608303 0.000000 2.939646 3.281395 4.036758 1.763295 3.499347 3.992722 3.312667 2.359390 5.161622 3.546849 4.493630 4.981382 4.739621 3.271444 5.358632 3.148359 3.496255 4.335519 3.785556 5.849456 6.623415 5.116191 0.976414 0.000000 4.476562 4.643526 5.529502 3.261550 5.012386 5.420924 4.731107 2.599975 5.643345 4.630919 5.505888 6.246137 5.832195 4.154239 6.640203 3.562990 4.003979 4.986480 4.395522 7.126886 7.946035 6.420564 0.962265 1.556733 0.000000 3.751257 2.842808 4.966558 3.664983 4.149256 3.899817 4.461070 3.335988 3.175393 5.137426 5.984541 4.000258 3.437406 4.622909 4.027251 3.808042 3.324407 2.649524 1.667085 4.263625 5.175186 3.811204 2.827003 3.035223 3.567073 0.000000 2.983084 1.918986 4.110140 3.121080 3.566620 3.381521 4.052052 3.734485 3.708154 4.981455 5.846318 3.644991 3.306786 4.645543 3.546624 4.170842 3.740331 3.056328 2.173181 3.552535 4.418313 2.970142 3.075075 2.969874 3.840404 0.969632 0.000000 3.725606 3.125740 4.968735 3.275577 4.193979 4.148381 4.332321 2.738201 3.658274 4.812113 5.701556 4.504665 3.962378 4.263066 4.674408 3.408365 3.157684 3.064952 2.183314 5.014675 5.908429 4.459696 1.906059 2.260579 2.599948 0.973615 1.533396 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:-1.0377,-1.421,-.1822;-1.4527,-.3032,-.9802;-2.0481,-2.3334,-.0797;.129,-1.98,-.7455;-.6784,-.8692,1.1729;-.8462,.1415,1.3448;.215,-1.1358,1.5737;2.9434,.1512,-.1433;1.3052,3.579,.1136;1.645,-1.3195,2.1322;1.8321,-1.3476,3.0745;-1.0661,1.58,1.5881;-.3472,2.1012,1.1756;2.2181,-.6184,1.7215;-1.8931,1.8064,1.1153;2.934,.5383,.7491;2.4119,1.3573,.6672;1.0894,2.6455,.2029;.8786,2.3019,-.7084;-3.2358,1.6249,-.0926;-4.1711,1.4845,.0812;-2.92,.8399,-.5666;2.3323,-.7422,-1.7339;1.6299,-1.3405,-1.4146;2.8873,-1.2563,-2.3286;.5331,1.4115,-2.0748;-.2671,.8921,-1.9011;1.2303,.7428,-2.1958; 0.5980027 0.4983484 0.4197929 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= 3.60D-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= 677 674 674 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.520560948483 -936.561170966790 -0.040610018307 -936.561378410803 -0.000207444013 -936.561642637336 -0.000264226533 -936.561659997572 -0.000017360236 -936.561661285122 -0.000001287550 -936.561661372319 -0.000000087197 -936.561661386173 -0.000000013854 -936.561661386336 -0.000000000163 -936.561661386439 -0.000000000103 -936.561661386 10 9.335075976298e+02 -4.134530034284e+03 1.307844588833e+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. 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5.74697 5.75260 5.75490 5.77088 5.78262 5.78847 5.80260 5.84555 5.85526 5.86446 5.96585 6.10580 6.45523 6.48970 6.53078 6.53272 6.55870 6.58328 6.64366 6.65194 6.65273 6.66067 6.67125 6.71399 6.73904 6.76548 6.78200 6.81888 6.86224 6.88503 6.91168 6.92855 6.94179 6.94952 6.96880 6.97505 6.98278 6.99055 6.99817 7.00073 7.02195 7.04510 7.05428 7.06429 7.09990 7.11178 7.14624 7.16591 7.17210 7.24795 7.35212 7.36330 7.42560 7.45847 7.47910 7.67705 8.03923 8.05353 14.33468 14.33665 14.35058 14.36826 14.37976 14.38490 14.39076 14.39832 14.40398 14.41083 14.41743 14.42456 14.43259 14.43484 14.44858 14.45500 14.46035 14.46581 14.46994 14.47689 14.48278 14.49191 14.51448 14.59559 14.65018 14.65499 14.65923 14.67192 14.67671 14.68999 14.70603 14.78246 14.92420 15.01955 15.03199 15.03754 15.04508 15.06602 15.07282 15.08069 16.00839 19.33429 19.35464 19.36429 19.37222 19.38326 19.39087 19.42246 19.42764 19.44785 19.49041 19.52175 19.59036 19.61546 19.63192 19.68202 49.97510 50.00106 50.01164 50.01669 50.03864 50.05848 50.07405 50.13840 66.99159 67.06403 67.09794 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 1.151193 -0.400199 -0.465412 -0.433780 -1.031693 0.638456 0.595717 0.313552 0.266099 -0.735908 0.241886 -0.773970 0.390576 0.466791 0.378225 -0.640636 0.334612 -0.747591 0.472086 -0.583047 0.240211 0.331201 -0.643679 0.367564 0.274653 -0.618754 0.293775 0.318070 -0.00000 1.8276 2.3794 0.0675 3.0011 -65.5911 -75.1759 -69.0526 -7.1277 -4.2480 1.7703 4.3487 -5.2360 0.8873 -7.1277 -4.2480 1.7703 -60.1731 49.0150 15.9665 34.6578 6.7826 -20.1658 31.6721 -33.9115 1.0213 4.9960 -1290.9913 -1016.9738 -689.4103 -136.2085 -99.8788 51.2964 24.7087 36.0378 -6.1212 -447.1326 -319.0903 -326.3976 31.3959 -19.2128 -40.9394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-017 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5616614 RMSD=2.625e-09 Dipole=-0.1510896,1.1376926,-0.2773153 Quadrupole=5.8214584,-5.6952614,-0.126197,2.984185,-3.2191707,0.6094292 PG=C01 [X(B1F3H16O8)] 0 0.3066553097 -1.6809035378 0.2861111847 0 -0.6469762318 -1.4222865275 -0.7541625497 0 0.2177369705 -2.978508979 0.7010040831 0 1.5978494858 -1.3596572302 -0.1836667581 0 -0.0233989108 -0.7372199541 1.4132296599 0 -0.8705318703 -0.1437284023 1.3162606888 0 0.7312196713 -0.1859895498 1.808844887 0 2.0016913247 2.1935305027 -0.3756975906 0 -1.5745220497 3.371155665 -0.9442960112 0 1.7819592223 0.838108262 2.2965268251 0 1.7952004073 1.1762900149 3.1960866213 0 -2.0627378101 0.7139768586 1.1755756446 0 -1.8606744499 1.471461763 0.58906841 0 1.7559880193 1.612180824 1.6730068795 0 -2.7321469073 0.1659241556 0.7172364292 0 1.595008468 2.6564338938 0.3769989893 0 0.6697124707 2.8111331227 0.1126036104 0 -1.0887937025 2.6193197282 -0.5910208071 0 -0.8642685173 2.0248695278 -1.3585938932 0 -3.3722083719 -1.1934820188 -0.3012166893 0 -3.9566818465 -1.908085867 -0.0319918532 0 -2.5343050212 -1.6040853783 -0.5655281519 0 2.427368649 0.7885289337 -1.6192164312 0 2.3042488322 -0.0306805847 -1.1023787753 0 3.2622108098 0.6986094254 -2.0892238868 0 -0.2869647759 0.8633151739 -2.4058201906 0 -0.5124740005 -0.0073419112 -2.0434833906 0 0.6862790817 0.8842516154 -2.3889601157