Gaussian 16 GINC-CIBELES2-212 LAMSABHI Optimization 8h2O-BF3/ CONF68 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3037,-1.6737,.3719;.9247,-2.9026,.5217;.0385,-1.4384,-.9813;-.878,-1.6141,1.1027;1.2297,-.6291,.9194;2.191,-.6455,.5494;.9016,.3702,.8285;-3.5566,1.8981,-1.3397;-2.0299,.9437,2.0382;.5377,1.7348,.6525;.3185,1.791,-.3118;3.5831,-.4622,-.0029;3.6498,.5235,.0054;-.3369,1.8441,1.1071;4.2131,-.7668,.6595;-2.8133,1.4248,-.9531;-3.011,.4658,-1.0632;-1.9607,1.8181,1.6402;-2.3698,1.7118,.756;-.2533,1.7116,-1.9302;-.01,.8103,-2.1639;-1.2024,1.6497,-1.6944;3.4762,2.2405,.1183;3.4438,2.5656,-.7874;2.5597,2.298,.4228;-3.1854,-1.2405,-1.2298;-2.3219,-1.4977,-1.5705;-3.1757,-1.5573,-.3203; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084117/Gau-9282.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084117/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF68 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF68 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 17 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 20 13 15 23 18 17 19 22 26 19 21 22 24 25 27 28 1.385 1.3989 1.3907 1.4995 1.0301 1.0557 1.5089 1.4232 0.9623 0.9631 0.9905 0.9917 1.7183 0.988 0.9635 1.7295 1.7093 0.9853 1.7889 1.7875 1.7232 0.9801 0.9623 0.98 0.9628 0.9675 0.9633 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 14 11 11 21 13 13 24 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 22 19 22 22 14 19 19 21 22 22 24 25 25 27 28 28 109.8047 111.2327 107.5645 109.8807 110.6777 107.6391 115.724 115.8532 105.9123 103.3754 105.9283 104.1774 100.393 108.254 105.3949 106.1933 119.7648 117.882 108.2181 104.888 98.7743 102.1775 104.1415 96.7052 100.8259 95.6542 104.1305 106.0905 100.055 104.1324 101.9964 103.4987 103.7119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 10 12 10 16 16 16 5 5 10 12 10 16 16 16 6 7 11 13 14 17 19 22 6 7 11 13 14 17 19 22 12 10 20 23 18 26 18 20 12 10 20 23 18 26 18 20 20 13 1 7 1 5 1 1 20 13 1 7 1 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.7682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.2578 173.7232 169.8327 171.7225 174.3916 171.4009 170.8011 173.784 178.9346 173.5855 179.6445 188.6909 181.6418 173.7671 186.5928 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 8 8 17 17 22 22 8 8 17 17 19 19 8 8 19 19 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 21 22 24 25 24 25 9 14 9 14 9 14 11 21 11 21 11 21 27 28 27 28 27 28 52.3513 177.2151 -67.6038 57.2599 172.3022 -62.834 -50.545 59.0361 78.1447 -172.2742 141.5511 -109.2246 13.2543 122.4787 8.9975 -96.0452 114.9351 9.8924 -6.2598 98.6354 -114.836 -9.9407 -110.5232 -3.5581 138.8232 -114.2117 121.7028 -135.7204 -2.3066 100.2702 -109.8348 -7.258 137.0449 -122.1102 -103.2456 -2.4007 7.1003 107.9451 132.1888 -121.0315 -96.5499 10.2298 6.5391 113.3188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 926.4556287264 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= 1.94D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 44 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00203 0.00245 0.00266 0.00293 0.00348 0.00510 0.00738 0.00907 0.01257 0.01655 0.01794 0.01968 0.02007 0.02233 0.02595 0.02885 0.03133 0.03485 0.03922 0.04072 0.04421 0.05098 0.05148 0.05254 0.05545 0.05812 0.05915 0.06346 0.06420 0.06609 0.06886 0.07144 0.07359 0.07620 0.07791 0.07830 0.08004 0.08300 0.08849 0.09391 0.10288 0.11136 0.11400 0.11554 0.11804 0.12365 0.14733 0.15265 0.15745 0.17376 0.18983 0.21043 0.23923 0.27861 0.30472 0.37021 0.40248 0.41214 0.42454 0.45314 0.46255 0.47724 0.48059 0.49840 0.50511 0.50919 0.52137 0.54049 0.54756 0.54786 0.54845 0.54904 0.54982 0.55227 0.56615 1.05691 1.22590 -5.00577491e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.63289 2.69789 2.63961 2.81954 1.92997 1.95430 2.93467 2.84719 1.82397 1.82480 1.86669 1.86606 3.34027 1.86628 1.82533 3.34279 3.34671 1.86230 3.40561 3.47730 3.34163 1.85627 1.83090 1.85161 1.82447 1.84573 1.83480 1.82534 1.91113 1.95547 1.88972 1.89967 1.92446 1.88332 2.04351 2.01263 1.86118 1.75947 1.83404 1.81721 1.72328 1.93846 1.84755 1.85456 2.11406 2.14433 1.92073 1.67831 1.70165 1.84881 1.82953 1.70920 1.65588 1.66597 1.81210 1.95183 1.76139 1.83332 1.75693 1.91991 1.82463 3.04940 3.07561 2.93764 2.89891 2.98261 2.96090 3.05309 2.90263 2.95593 3.09887 3.05649 3.15422 3.33173 3.23569 3.02267 3.20134 0.83981 3.05117 -1.25069 0.96067 2.95979 -1.11204 -0.84353 1.04390 1.43101 -2.96474 2.59832 -1.77931 0.34379 2.24935 0.23286 -1.62386 2.02361 0.16689 0.05332 1.86743 -1.80281 0.01130 -2.18250 -0.27308 2.13558 -2.23818 1.99761 -2.41084 -0.21902 1.65572 -1.93439 -0.05965 2.32533 -2.30234 -1.96650 -0.31098 -0.03850 1.61702 2.76895 -1.61903 -1.13006 0.76514 0.57468 2.46988 -0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -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 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00005 -0.00002 0.00005 0.00003 -0.00022 0.00000 0.00000 0.00004 -0.00001 -0.00044 0.00001 -0.00000 -0.00002 0.00020 -0.00001 -0.00005 -0.00007 0.00034 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00010 0.00001 0.00010 0.00002 0.00003 0.00006 0.00017 0.00001 -0.00005 -0.00019 0.00032 -0.00003 -0.00022 0.00015 -0.00017 0.00002 -0.00010 0.00024 0.00010 0.00002 -0.00019 -0.00016 -0.00000 -0.00042 -0.00026 0.00001 -0.00007 0.00002 0.00010 -0.00005 -0.00014 0.00013 0.00005 -0.00001 0.00002 0.00003 -0.00001 -0.00008 -0.00008 -0.00005 -0.00012 0.00019 -0.00083 -0.00069 -0.00082 -0.00069 -0.00083 -0.00070 0.00022 0.00030 0.00036 0.00043 0.00005 0.00014 -0.00010 -0.00001 -0.00018 -0.00014 -0.00008 -0.00004 -0.00012 -0.00008 -0.00019 -0.00014 0.00018 0.00004 -0.00002 -0.00016 -0.00006 -0.00028 0.00019 -0.00003 0.00037 0.00015 0.00004 0.00029 -0.00002 0.00022 -0.00007 0.00018 0.00051 0.00028 0.00014 -0.00009 0.00025 0.00002 -0.00001 -0.00001 0.00007 -0.00007 0.00004 0.00000 -0.00013 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00021 -0.00001 -0.00000 0.00012 0.00005 0.00001 -0.00016 0.00024 -0.00012 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00000 -0.00003 0.00003 0.00003 -0.00009 0.00011 -0.00001 -0.00010 0.00004 0.00000 0.00008 -0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00004 0.00002 0.00005 -0.00008 -0.00007 -0.00000 0.00010 0.00008 0.00002 0.00024 -0.00016 -0.00002 -0.00002 0.00008 -0.00020 -0.00013 -0.00003 -0.00011 0.00003 -0.00003 -0.00007 0.00015 -0.00013 0.00001 -0.00014 0.00004 -0.00012 -0.00012 -0.00016 -0.00016 -0.00019 -0.00018 -0.00019 -0.00019 -0.00011 -0.00012 -0.00009 -0.00010 0.00024 0.00028 0.00017 0.00020 0.00023 0.00017 0.00014 0.00009 0.00014 0.00013 0.00016 0.00014 -0.00018 -0.00010 -0.00013 -0.00005 0.00008 0.00013 0.00005 0.00010 0.00004 0.00010 -0.00014 -0.00023 -0.00016 -0.00025 -0.00020 -0.00029 -0.00013 -0.00010 -0.00009 -0.00007 -0.00010 -0.00007 0.00002 -0.00000 0.00009 -0.00011 0.00002 0.00005 -0.00010 -0.00023 0.00000 -0.00000 0.00002 -0.00002 -0.00023 -0.00001 -0.00000 0.00010 0.00025 -0.00001 -0.00021 0.00016 0.00022 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00003 0.00004 0.00005 -0.00006 0.00020 0.00000 -0.00000 0.00006 0.00003 0.00014 0.00012 0.00003 -0.00004 -0.00017 0.00029 -0.00007 -0.00020 0.00017 -0.00013 0.00005 -0.00005 0.00016 0.00003 0.00002 -0.00009 -0.00008 0.00002 -0.00019 -0.00042 -0.00001 -0.00009 0.00010 -0.00010 -0.00018 -0.00017 0.00002 0.00008 -0.00004 -0.00005 0.00018 -0.00013 -0.00007 -0.00022 -0.00001 -0.00024 0.00007 -0.00099 -0.00085 -0.00101 -0.00087 -0.00103 -0.00089 0.00012 0.00018 0.00027 0.00033 0.00029 0.00041 0.00007 0.00019 0.00005 0.00003 0.00007 0.00005 0.00002 0.00005 -0.00003 0.00000 0.00000 -0.00006 -0.00015 -0.00022 0.00001 -0.00015 0.00023 0.00007 0.00041 0.00025 -0.00010 0.00006 -0.00019 -0.00003 -0.00027 -0.00011 0.00038 0.00018 0.00004 -0.00016 0.00016 -0.00005 2.63291 2.69788 2.63970 2.81942 1.92999 1.95435 2.93457 2.84696 1.82397 1.82480 1.86671 1.86604 3.34004 1.86627 1.82533 3.34289 3.34696 1.86229 3.40541 3.47746 3.34185 1.85629 1.83090 1.85161 1.82446 1.84573 1.83479 1.82534 1.91113 1.95543 1.88971 1.89964 1.92450 1.88337 2.04345 2.01283 1.86118 1.75946 1.83410 1.81724 1.72342 1.93859 1.84757 1.85452 2.11389 2.14463 1.92065 1.67811 1.70181 1.84868 1.82957 1.70915 1.65604 1.66600 1.81212 1.95173 1.76131 1.83334 1.75674 1.91949 1.82462 3.04931 3.07571 2.93754 2.89873 2.98243 2.96093 3.05317 2.90259 2.95589 3.09905 3.05636 3.15415 3.33151 3.23568 3.02243 3.20141 0.83881 3.05031 -1.25170 0.95980 2.95876 -1.11292 -0.84342 1.04407 1.43129 -2.96441 2.59861 -1.77889 0.34386 2.24954 0.23291 -1.62383 2.02368 0.16694 0.05334 1.86748 -1.80284 0.01130 -2.18250 -0.27314 2.13542 -2.23840 1.99762 -2.41098 -0.21878 1.65580 -1.93398 -0.05940 2.32523 -2.30228 -1.96668 -0.31101 -0.03876 1.61691 2.76933 -1.61885 -1.13002 0.76498 0.57484 2.46983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.001627 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.500628e-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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 17 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 20 13 15 23 18 17 19 22 26 19 21 22 24 25 27 28 1.3933 1.4277 1.3968 1.492 1.0213 1.0342 1.553 1.5067 0.9652 0.9656 0.9878 0.9875 1.7676 0.9876 0.9659 1.7689 1.771 0.9855 1.8022 1.8401 1.7683 0.9823 0.9689 0.9798 0.9655 0.9767 0.9709 0.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 14 11 11 21 13 13 24 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 22 19 22 22 14 19 19 21 22 22 24 25 25 27 28 28 109.4995 112.0402 108.2731 108.8429 110.2635 107.9064 117.0847 115.315 106.6378 100.8099 105.083 104.1186 98.7367 111.0658 105.8567 106.2585 121.1266 122.8613 110.0496 96.1602 97.4973 105.9293 104.8242 97.9302 94.8752 95.4529 103.8258 111.8313 100.92 105.0417 100.6648 110.0026 104.5436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 10 12 10 16 16 16 5 5 10 12 10 16 16 6 7 11 13 14 17 19 22 6 7 11 13 14 17 19 12 10 20 23 18 26 18 20 12 10 20 23 18 26 18 20 13 1 7 1 5 1 1 20 13 1 7 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.7179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2194 168.3142 166.0955 170.8907 169.6472 174.9292 166.3083 169.3626 177.552 175.1241 180.7238 190.894 185.3915 173.1864 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 8 8 17 17 22 22 8 8 17 17 19 19 8 8 19 19 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 21 22 24 25 24 25 9 14 9 14 9 14 11 21 11 21 11 21 27 28 27 28 27 48.1174 174.8189 -71.6593 55.0422 169.5835 -63.7149 -48.3309 59.8109 81.9911 -169.8671 148.8728 -101.9467 19.6977 128.8782 13.3421 -93.0401 115.9444 9.5621 3.055 106.9958 -103.2934 0.6474 -125.0481 -15.6461 122.3595 -128.2385 114.4548 -138.1307 -12.5487 94.8659 -110.8324 -3.4178 133.2317 -131.9143 -112.672 -17.818 -2.2056 92.6484 158.6494 -92.7638 -64.7477 43.8391 32.9267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0286499008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3037,-1.6737,.3719;.9247,-2.9026,.5217;.0385,-1.4384,-.9813;-.878,-1.6141,1.1028;1.2297,-.6291,.9194;2.191,-.6455,.5494;.9016,.3702,.8285;-3.5566,1.8981,-1.3397;-2.0299,.9437,2.0382;.5377,1.7348,.6525;.3185,1.791,-.3118;3.5831,-.4622,-.0029;3.6498,.5235,.0054;-.3369,1.8441,1.1071;4.2131,-.7668,.6595;-2.8133,1.4248,-.9531;-3.011,.4658,-1.0632;-1.9607,1.8181,1.6402;-2.3698,1.7118,.756;-.2533,1.7116,-1.9302;-.01,.8103,-2.1639;-1.2024,1.6497,-1.6944;3.4762,2.2405,.1183;3.4439,2.5656,-.7874;2.5597,2.298,.4228;-3.1854,-1.2405,-1.2298;-2.3219,-1.4977,-1.5705;-3.1757,-1.5573,-.3203; 0.000000 1.385037 0.000000 1.398902 2.277758 0.000000 1.390743 2.290783 2.283482 0.000000 1.499476 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-1473.7507 -547.4278 -270.8064 21.0390 23.3082 33.0329 -8.4557 21.0906 -528.4205 -456.7662 -372.1774 139.7895 6.5501 46.2450 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:.2722,-1.6345,.3426;.8628,-2.8942,.4173;-.0931,-1.3588,-1.0097;-.867,-1.5413,1.1456;1.2589,-.6257,.8273;2.2051,-.6808,.4471;.9617,.361,.7399;-3.7031,1.9049,-1.2774;-2.0099,1.1283,2.1135;.6071,1.8095,.5253;.3231,1.7925,-.4207;3.6432,-.4602,-.0961;3.7085,.5152,.0441;-.2328,1.9454,1.0265;4.3005,-.8558,.4909;-2.9205,1.4627,-.9258;-3.0665,.4971,-1.0581;-1.9038,1.9473,1.6131;-2.3491,1.7766,.7543;-.341,1.4189,-2.0156;-.1923,.4641,-1.9451;-1.2788,1.5297,-1.7542;3.4059,2.2261,.3762;3.5753,2.7776,-.3979;2.4347,2.2256,.4794;-2.9702,-1.2502,-1.3124;-2.0133,-1.3915,-1.2286;-3.3513,-1.7156,-.5566; 0.000000 1.393267 0.000000 1.427661 2.303766 0.000000 1.396823 2.313638 2.297276 0.000000 1.492036 2.339010 2.395803 2.336420 0.000000 2.157967 2.588750 2.804274 3.265927 1.021296 0.000000 2.148315 3.272607 2.670480 2.669691 1.034171 1.648446 0.000000 5.563730 6.837483 4.873985 5.078533 5.954413 6.675886 5.311632 0.000000 3.997143 5.225922 4.428814 3.061041 3.926315 4.880256 3.362443 3.868934 0.000000 3.465092 4.711880 3.589544 3.712909 2.538960 2.960030 1.506667 4.672940 3.136146 0.000000 3.511395 4.791526 3.232842 3.870927 2.877664 3.226868 1.950405 4.117861 3.508064 0.987810 0.000000 3.596556 3.730700 3.949966 4.801266 2.562231 1.552959 2.926406 7.807518 6.274047 3.841327 4.025331 0.000000 4.064310 4.456555 4.367437 5.135897 2.813492 1.962890 2.837780 7.655645 6.112201 3.394929 3.648062 0.987592 0.000000 3.679525 4.999368 3.883805 3.545976 2.979200 3.629980 2.004860 4.165650 2.237771 0.987478 1.557806 4.697965 4.306346 0.000000 4.105595 3.997281 4.669979 5.253714 3.068824 2.103100 3.562346 8.649029 6.811108 4.554803 4.864573 0.965922 1.558729 5.355801 0.000000 4.625472 5.924522 3.995290 4.187107 4.990206 5.722959 4.365766 0.965203 3.190359 3.830148 3.299273 6.889755 6.766266 3.356854 7.715289 0.000000 4.201492 5.396018 3.505378 3.721491 4.850175 5.607437 4.413337 1.560583 3.402079 4.210076 3.684265 6.845566 6.864056 3.804374 7.648668 0.985487 0.000000 4.379323 5.703008 4.592188 3.669336 4.152166 5.015017 3.389683 3.405050 0.965643 2.739897 3.019845 6.283868 6.000912 1.771001 6.900025 2.777494 3.254287 0.000000 4.321607 5.678578 4.246425 3.654906 4.335189 5.184078 3.600757 2.444957 1.543618 2.965240 2.919186 6.452466 6.228171 2.140416 7.156544 1.802174 2.331689 0.982298 0.000000 3.906451 5.096120 2.964612 4.362619 3.849921 4.117835 3.226281 3.476262 4.463089 2.739972 1.767592 4.805157 4.632194 3.089215 5.744566 2.800623 3.032234 3.986084 3.439872 0.000000 3.139032 4.239333 2.051305 3.745573 3.313542 3.575054 2.924286 3.853251 4.496378 2.924351 2.086667 4.357059 4.378939 3.320611 5.278340 3.078911 3.008133 4.217826 3.696144 0.968871 0.000000 4.100534 5.373303 3.209925 4.243758 4.213040 4.676558 3.550540 2.499007 3.956636 2.971712 2.100861 5.561964 5.397798 2.999908 6.469903 1.840107 2.178616 3.450190 2.738470 0.979831 1.533787 0.000000 4.972525 5.717209 5.197673 5.748321 3.598086 3.145990 3.096031 7.305852 5.792687 2.833605 3.213530 2.737838 1.768930 3.707025 3.211129 6.504015 6.851194 5.459053 5.784943 4.517943 4.630336 5.193325 0.000000 5.561098 6.339639 5.562508 6.385096 4.295292 3.814719 3.737098 7.383091 6.342167 3.255770 3.398204 3.252544 2.308993 4.150114 3.810110 6.648604 7.053370 5.895341 6.117911 4.449778 4.684067 5.192261 0.965466 0.000000 4.426715 5.356021 4.632009 5.053169 3.103804 2.915685 2.390501 6.392291 4.860981 1.874930 2.335913 3.000913 2.176623 2.737382 3.602267 5.588838 5.967802 4.492817 4.812682 3.818425 3.985228 4.389037 0.976717 1.541282 0.000000 3.660578 4.515145 2.894986 3.248117 4.780513 5.495834 4.718844 3.239331 4.279763 5.053295 4.571554 6.770549 7.039970 4.814152 7.501360 2.740738 1.768312 4.463157 3.717339 3.811922 3.325029 3.283803 7.455929 7.739688 6.671171 0.000000 2.784051 3.638502 1.932848 2.640679 3.939525 4.594331 3.974461 3.704654 4.185561 4.493180 4.031046 5.843395 6.163873 4.403487 6.565600 3.010188 2.169126 4.385732 3.752530 3.363617 2.696779 3.057586 6.710434 7.021631 5.982051 0.970932 0.000000 3.734232 4.482865 3.308768 3.016571 4.935212 5.740365 4.959279 3.708308 4.125092 5.409731 5.081945 7.121118 7.428122 5.063026 7.770842 3.228479 2.286587 4.496598 3.862395 4.584178 4.081410 4.032443 7.878231 8.257785 7.076965 0.965930 1.531911 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:-.2426,1.68,.3225;-.8143,2.9502,.2928;.3203,1.3808,-.9549;.7582,1.5782,1.2916;-1.3104,.6942,.6605;-2.1861,.7602,.1391;-1.0216,-.2984,.6298;3.8677,-1.9461,-.6325;1.6899,-1.0974,2.4506;-.6652,-1.7553,.4869;-.2394,-1.7553,-.4045;-3.5278,.5567,-.6159;-3.6318,-.4156,-.4775;.0854,-1.8988,1.1123;-4.2598,.9707,-.1408;3.0489,-1.4863,-.4096;3.2312,-.5251,-.5278;1.6465,-1.921,1.9482;2.2212,-1.7688,1.1662;.6679,-1.4135,-1.8824;.5278,-.4555,-1.8453;1.5524,-1.5365,-1.4792;-3.4154,-2.1269,-.0854;-3.4744,-2.6855,-.8707;-2.4716,-2.1414,.1656;3.2073,1.2201,-.8117;2.2516,1.3785,-.8771;3.4767,1.6888,-.0113; 0.6196466 0.4448672 0.3328741 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.99D-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 6.28297516e-01 -1.73190114e+00 -5.13952102e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.004323237 0.006928553 0.002697770 0.005122567 -0.010601456 0.001467329 -0.002638074 0.003266111 -0.009380779 -0.008205254 0.001267498 0.004563208 0.002022401 0.000308853 -0.000106153 -0.004937249 -0.001068433 0.000987081 0.000617751 -0.003240085 -0.000156492 -0.002529500 0.001499369 -0.001214626 -0.000391268 -0.002458708 0.002314279 0.001368738 0.004085228 0.000344956 -0.000050548 0.000482813 0.000560295 0.001130604 -0.000541784 -0.001822249 0.000470167 0.000718242 0.000158594 0.001437356 0.000027911 -0.000510417 0.002314515 -0.001291175 0.001283623 0.002038477 0.001779858 0.001224590 -0.000599114 -0.000975407 -0.000514049 -0.000526458 0.001975651 0.001563947 -0.000881171 0.000034869 -0.002834492 0.001218461 0.003065158 -0.000980284 0.001467894 -0.004224680 -0.001279501 -0.002752888 0.000008216 0.001046392 0.002090114 -0.000446320 0.001224034 0.000816264 0.001750254 -0.003370603 -0.005010230 -0.000413598 0.001863125 -0.002686214 0.001102439 -0.001438060 0.004972728 -0.001455798 -0.001474888 -0.000203304 -0.001583580 0.003783368 0.010601456 0.002852671 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.554203618643 -936.554204294531 -0.000000675888 -936.554204290331 0.000000004200 -936.554204304202 -0.000000013872 -936.554204304236 -0.000000000033 -936.554204304 5 9.334982729834e+02 -4.080175474026e+03 1.279931420488e+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) PT30557.600S Fri May 5 10:55:01 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 0.918216 -0.395191 -0.423293 -0.424255 -0.934327 0.557261 0.621419 0.343932 0.304786 -0.935072 0.418005 -0.755424 0.435906 0.472452 0.336070 -0.794502 0.448625 -0.681640 0.402869 -0.675220 0.305319 0.400678 -0.639679 0.307291 0.361947 -0.584105 0.306702 0.301231 -0.00000 -24.65758 -24.65032 -24.64940 -19.16682 -19.13650 -19.13476 -19.13198 -19.13134 -19.13029 -19.12625 -19.12473 -6.87237 -1.21011 -1.16639 -1.16461 -1.06788 -1.03152 -1.02631 -1.02517 -1.01610 -1.01336 -1.01074 -1.00095 -0.59894 -0.58019 -0.54994 -0.54540 -0.54250 -0.54005 -0.53610 -0.53346 -0.53084 -0.52556 -0.51117 -0.50086 -0.44579 -0.43798 -0.43055 -0.42315 -0.42022 -0.41701 -0.40805 -0.40193 -0.39901 -0.39344 -0.39295 -0.38097 -0.37834 -0.36967 -0.34095 -0.33536 -0.33235 -0.33026 -0.32889 -0.32308 -0.32189 -0.00599 0.01574 0.02545 0.03090 0.05614 0.06579 0.06931 0.07956 0.09729 0.10408 0.11244 0.12155 0.12970 0.13420 0.13646 0.14319 0.14789 0.15317 0.16219 0.16876 0.17299 0.17732 0.18042 0.18471 0.19451 0.19780 0.20139 0.20569 0.21462 0.21940 0.23089 0.23243 0.23646 0.24167 0.24558 0.25555 0.25776 0.26002 0.26351 0.26553 0.27083 0.27273 0.28027 0.28408 0.28831 0.29210 0.29490 0.29920 0.31009 0.31834 0.32155 0.32747 0.34267 0.34867 0.35668 0.37059 0.37745 0.39305 0.39950 0.42960 0.43287 0.44354 0.44847 0.46391 0.48505 0.49442 0.50383 0.51326 0.52284 0.52459 0.53767 0.55178 0.56195 0.56663 0.57387 0.57987 0.58540 0.59417 0.60095 0.61778 0.62982 0.64217 0.64567 0.66661 0.68111 0.69816 0.71296 0.77217 0.92945 0.94010 0.94854 0.95943 0.96808 0.96975 0.97766 0.98627 0.99815 1.00750 1.01521 1.01690 1.02824 1.04259 1.05664 1.06848 1.07921 1.08065 1.09303 1.10176 1.11071 1.11267 1.11889 1.14182 1.14964 1.18032 1.23258 1.23677 1.25395 1.26023 1.27660 1.28715 1.29668 1.31519 1.32596 1.33219 1.33894 1.34180 1.34883 1.35322 1.36679 1.38200 1.38561 1.39977 1.40458 1.40922 1.41927 1.42968 1.43352 1.44242 1.46100 1.47035 1.48589 1.49710 1.51687 1.52082 1.52957 1.55417 1.56564 1.58353 1.60054 1.60252 1.62131 1.62900 1.64490 1.65263 1.65564 1.67967 1.69592 1.71151 1.73586 1.75915 1.76132 1.79971 1.83128 1.83996 1.85551 1.96332 1.99716 2.01778 2.02950 2.03903 2.04293 2.05131 2.07833 2.12685 2.15379 2.19742 2.24620 2.25848 2.30073 2.31976 2.33041 2.35361 2.35769 2.37508 2.38931 2.39846 2.41239 2.51134 2.55823 2.58668 2.60892 2.62918 2.64676 2.69001 2.70281 2.70880 2.72383 2.73925 2.74902 2.81654 2.82286 2.83256 2.90790 2.93187 3.06671 3.07508 3.08250 3.09760 3.10659 3.11412 3.12321 3.13075 3.14826 3.15227 3.15880 3.16465 3.17837 3.18270 3.23456 3.27429 3.30379 3.31102 3.32022 3.33150 3.33757 3.34819 3.37901 3.46645 3.62263 3.67570 3.68968 3.70815 3.71162 3.72718 3.74116 3.77385 3.79405 3.79952 3.80820 3.81396 3.83126 3.85367 3.87587 3.88811 3.89347 3.90171 3.90813 3.92070 3.93151 3.93326 3.95485 3.97216 3.97518 4.08474 4.23587 4.25393 4.38999 4.63695 4.65535 4.99176 4.99787 5.00929 5.01832 5.03087 5.04432 5.05746 5.10617 5.36352 5.38350 5.38537 5.39839 5.41990 5.46509 5.48489 5.56519 5.62181 5.63789 5.64880 5.66220 5.67343 5.69037 5.70642 5.75252 6.30893 6.31906 6.36712 6.40988 6.41657 6.43980 6.50069 6.58695 6.64048 14.54719 49.87248 49.89054 49.89396 49.90689 49.91245 49.93288 49.93751 49.98488 66.82932 66.83774 66.85048 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 0.910613 -0.379962 -0.424118 -0.407079 -0.892049 0.559942 0.608017 0.350289 0.305322 -0.903900 0.394162 -0.748160 0.428425 0.456158 0.338185 -0.775625 0.432549 -0.685779 0.399814 -0.657980 0.314230 0.370618 -0.703533 0.317450 0.402427 -0.645922 0.325337 0.310570 -0.00000 5.26643455e-01 -1.42630790e+00 1.58554552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3386 -3.6253 0.4030 3.8855 -47.9735 -90.2117 -85.6495 -0.8365 3.9348 7.3461 26.6381 -15.6001 -11.0379 -0.8365 3.9348 7.3461 18.0138 -26.1252 18.1740 7.9720 -6.0395 1.0920 -5.3351 10.1143 -25.8114 -0.8809 -1572.6871 -1414.8844 -569.7447 -205.3671 50.5359 63.0547 71.6027 17.3710 1.1637 -476.3745 -476.1476 -368.9714 153.6695 22.8877 28.3891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5542043 9.511E-9 1.5E-5 20.0162862,-11.7229632,-8.2933231,0.7717249,1.5391514,-5.4247239 C01 [X(B1F3H16O8)] -0.5685002 1.4178648 0.0575669 0.000062128 0.000009866 -0.000041933 0.000011769 0.000001393 -0.000026611 0.000001081 0.000004485 -0.000005955 -0.000019091 -0.000016939 0.000003133 -0.000036931 -0.000013249 -0.000002991 0.000014604 -0.000005965 -0.000018264 0.000011468 0.000012559 -0.000009412 -0.000009913 -0.000005269 0.000027415 0.000001953 -0.000023998 0.000006774 -0.000007560 -0.000007124 0.000022137 -0.000003540 0.000002573 0.000011754 -0.000000192 0.000025479 -0.000002615 0.000005420 0.000001247 -0.000007885 0.000003227 -0.000010217 0.000005194 0.000003703 0.000010394 -0.000013167 -0.000002957 -0.000004714 -0.000003867 -0.000009269 -0.000005375 0.000010281 -0.000017055 -0.000024212 0.000017831 -0.000011022 -0.000016393 0.000007890 -0.000004417 0.000011735 0.000006965 -0.000000375 0.000014544 0.000000220 0.000003250 0.000009733 0.000010389 -0.000019661 0.000018667 0.000013326 -0.000006622 0.000013889 0.000020718 -0.000002567 0.000005583 0.000014949 0.000019748 -0.000002539 -0.000016691 0.000000833 -0.000005160 -0.000014756 0.000011989 -0.000000992 -0.000014828 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:.2722,-1.6345,.3426;.8628,-2.8942,.4173;-.0931,-1.3588,-1.0097;-.867,-1.5413,1.1456;1.2589,-.6257,.8273;2.2051,-.6809,.4471;.9617,.361,.7399;-3.7031,1.9049,-1.2774;-2.0099,1.1283,2.1135;.6071,1.8095,.5253;.3231,1.7925,-.4207;3.6432,-.4602,-.0961;3.7085,.5152,.0441;-.2328,1.9454,1.0265;4.3005,-.8558,.4909;-2.9205,1.4627,-.9258;-3.0665,.4971,-1.0581;-1.9038,1.9473,1.6131;-2.3491,1.7766,.7543;-.341,1.4189,-2.0156;-.1923,.4641,-1.9451;-1.2788,1.5297,-1.7542;3.4059,2.2261,.3762;3.5753,2.7776,-.3979;2.4347,2.2256,.4794;-2.9702,-1.2502,-1.3124;-2.0133,-1.3915,-1.2286;-3.3513,-1.7156,-.5566; Gaussian 16 GINC-CIBELES2-212 LAMSABHI Optimization 8h2O-BF3/ CONF68 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2722,-1.6345,.3426;.8628,-2.8942,.4173;-.0931,-1.3588,-1.0097;-.867,-1.5413,1.1456;1.2589,-.6257,.8273;2.2051,-.6808,.4471;.9617,.361,.7399;-3.7031,1.9049,-1.2774;-2.0099,1.1283,2.1135;.6071,1.8095,.5253;.3231,1.7925,-.4207;3.6432,-.4602,-.0961;3.7085,.5152,.0441;-.2328,1.9454,1.0265;4.3005,-.8558,.4909;-2.9205,1.4627,-.9258;-3.0665,.4971,-1.0581;-1.9038,1.9473,1.6131;-2.3491,1.7766,.7543;-.341,1.4189,-2.0156;-.1923,.4641,-1.9451;-1.2788,1.5297,-1.7542;3.4059,2.2261,.3762;3.5753,2.7776,-.3979;2.4347,2.2256,.4794;-2.9702,-1.2502,-1.3124;-2.0133,-1.3915,-1.2286;-3.3513,-1.7156,-.5566; Optimization 8h2O-BF3/ CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF68/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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 17 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 20 13 15 23 18 17 19 22 26 19 21 22 24 25 27 28 1.3933 1.4277 1.3968 1.492 1.0213 1.0342 1.553 1.5067 0.9652 0.9656 0.9878 0.9875 1.7676 0.9876 0.9659 1.7689 1.771 0.9855 1.8022 1.8401 1.7683 0.9823 0.9689 0.9798 0.9655 0.9767 0.9709 0.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 14 11 11 21 13 13 24 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 22 19 22 22 14 19 19 21 22 22 24 25 25 27 28 28 109.4995 112.0402 108.2731 108.8429 110.2635 107.9064 117.0847 115.315 106.6378 100.8099 105.083 104.1186 98.7367 111.0658 105.8567 106.2585 121.1266 122.8613 110.0496 96.1602 97.4973 105.9293 104.8242 97.9302 94.8752 95.4529 103.8258 111.8313 100.92 105.0417 100.6648 110.0026 104.5436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 10 12 10 16 16 16 5 5 10 12 10 16 16 16 6 7 11 13 14 17 19 22 6 7 11 13 14 17 19 22 12 10 20 23 18 26 18 20 12 10 20 23 18 26 18 20 20 13 1 7 1 5 1 1 20 13 1 7 1 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.7179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2194 168.3142 166.0955 170.8907 169.6472 174.9292 166.3083 169.3626 177.552 175.1241 180.7238 190.894 185.3915 173.1864 183.4234 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 8 8 17 17 22 22 8 8 17 17 19 19 8 8 19 19 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 21 22 24 25 24 25 9 14 9 14 9 14 11 21 11 21 11 21 27 28 27 28 27 28 48.1174 174.8189 -71.6593 55.0422 169.5835 -63.7149 -48.3309 59.8109 81.9911 -169.8671 148.8728 -101.9467 19.6977 128.8782 13.3421 -93.0401 115.9444 9.5621 3.055 106.9958 -103.2934 0.6474 -125.0481 -15.6461 122.3595 -128.2385 114.4548 -138.1307 -12.5487 94.8659 -110.8324 -3.4178 133.2317 -131.9143 -112.672 -17.818 -2.2056 92.6484 158.6494 -92.7638 -64.7477 43.8391 32.9267 141.5135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00096 0.00117 0.00144 0.00179 0.00191 0.00265 0.00435 0.00534 0.00595 0.00644 0.00722 0.00751 0.00847 0.00940 0.01005 0.01024 0.01085 0.01177 0.01194 0.01245 0.01340 0.01384 0.01504 0.01590 0.01666 0.01717 0.01879 0.02037 0.02128 0.02201 0.02405 0.02524 0.02648 0.03016 0.03171 0.03536 0.03705 0.04211 0.04683 0.05603 0.05826 0.06057 0.06237 0.06559 0.07000 0.07505 0.08469 0.09033 0.09620 0.11861 0.12923 0.14570 0.16254 0.19036 0.22221 0.27915 0.29436 0.33819 0.35453 0.37059 0.39608 0.41658 0.43123 0.44496 0.45666 0.45990 0.46381 0.46778 0.49857 0.50857 0.52429 0.52486 0.52498 0.52576 0.52684 0.75235 1.05046 Angle between quadratic step and forces= 75.63 degrees. 1 2 3 0.00229805 0.00000345 0.00000000 0.00000263 0.00000115 0.00000115 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 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 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 2.63289 2.69789 2.63961 2.81954 1.92997 1.95430 2.93467 2.84719 1.82397 1.82480 1.86669 1.86606 3.34027 1.86628 1.82533 3.34279 3.34671 1.86230 3.40561 3.47730 3.34163 1.85627 1.83090 1.85161 1.82447 1.84573 1.83480 1.82534 1.91113 1.95547 1.88972 1.89967 1.92446 1.88332 2.04351 2.01263 1.86118 1.75947 1.83404 1.81721 1.72328 1.93846 1.84755 1.85456 2.11406 2.14433 1.92073 1.67831 1.70165 1.84881 1.82953 1.70920 1.65588 1.66597 1.81210 1.95183 1.76139 1.83332 1.75693 1.91991 1.82463 3.04940 3.07561 2.93764 2.89891 2.98261 2.96090 3.05309 2.90263 2.95593 3.09887 3.05649 3.15422 3.33173 3.23569 3.02267 3.20134 0.83981 3.05117 -1.25069 0.96067 2.95979 -1.11204 -0.84353 1.04390 1.43101 -2.96474 2.59832 -1.77931 0.34379 2.24935 0.23286 -1.62386 2.02361 0.16689 0.05332 1.86743 -1.80281 0.01130 -2.18250 -0.27308 2.13558 -2.23818 1.99761 -2.41084 -0.21902 1.65572 -1.93439 -0.05965 2.32533 -2.30234 -1.96650 -0.31098 -0.03850 1.61702 2.76895 -1.61903 -1.13006 0.76514 0.57468 2.46988 -0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -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 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 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 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00017 -0.00020 0.00006 0.00011 -0.00025 -0.00046 -0.00000 0.00000 -0.00001 -0.00003 0.00015 -0.00006 -0.00000 0.00056 0.00041 0.00003 -0.00064 0.00116 -0.00045 0.00007 0.00000 -0.00009 -0.00001 -0.00002 -0.00000 -0.00000 0.00003 -0.00011 -0.00005 -0.00005 0.00006 0.00012 -0.00028 0.00051 -0.00004 0.00014 0.00007 0.00007 0.00020 -0.00001 0.00004 0.00001 -0.00216 0.00387 -0.00247 0.00015 0.00060 -0.00072 -0.00001 -0.00037 -0.00012 0.00013 0.00007 -0.00011 -0.00001 0.00004 0.00085 -0.00145 -0.00004 0.00005 -0.00012 0.00002 -0.00040 -0.00022 -0.00014 -0.00026 -0.00085 0.00024 0.00040 -0.00002 -0.00004 -0.00026 -0.00036 0.00038 0.00048 -0.00315 -0.00297 -0.00318 -0.00300 -0.00323 -0.00305 0.00011 0.00031 0.00022 0.00042 0.00071 0.00089 0.00017 0.00035 -0.00190 -0.00167 -0.00172 -0.00150 0.00128 0.00135 0.00117 0.00124 0.00005 0.00001 0.00006 0.00002 -0.00245 -0.00335 0.00227 0.00136 0.00220 0.00130 -0.00040 -0.00058 0.00138 0.00120 -0.00108 -0.00126 0.00315 0.00306 -0.00207 -0.00216 -0.00143 -0.00152 0.00004 -0.00003 0.00017 -0.00020 0.00006 0.00011 -0.00025 -0.00046 -0.00000 0.00000 -0.00001 -0.00003 0.00015 -0.00006 -0.00000 0.00056 0.00041 0.00003 -0.00064 0.00116 -0.00045 0.00007 0.00000 -0.00009 -0.00001 -0.00002 -0.00000 -0.00000 0.00003 -0.00011 -0.00005 -0.00005 0.00006 0.00012 -0.00028 0.00051 -0.00004 0.00014 0.00007 0.00007 0.00020 -0.00001 0.00004 0.00000 -0.00216 0.00387 -0.00247 0.00015 0.00060 -0.00072 -0.00001 -0.00038 -0.00012 0.00013 0.00007 -0.00011 -0.00001 0.00004 0.00085 -0.00145 -0.00004 0.00005 -0.00012 0.00002 -0.00040 -0.00022 -0.00014 -0.00026 -0.00085 0.00024 0.00040 -0.00002 -0.00004 -0.00025 -0.00036 0.00039 0.00048 -0.00315 -0.00297 -0.00318 -0.00300 -0.00323 -0.00305 0.00011 0.00031 0.00022 0.00042 0.00071 0.00089 0.00017 0.00035 -0.00190 -0.00167 -0.00172 -0.00150 0.00128 0.00135 0.00117 0.00124 0.00005 0.00001 0.00006 0.00002 -0.00244 -0.00335 0.00227 0.00136 0.00220 0.00130 -0.00040 -0.00058 0.00138 0.00120 -0.00108 -0.00126 0.00316 0.00306 -0.00207 -0.00216 -0.00143 -0.00152 2.63293 2.69786 2.63978 2.81934 1.93003 1.95440 2.93441 2.84673 1.82397 1.82480 1.86668 1.86603 3.34041 1.86622 1.82533 3.34335 3.34712 1.86233 3.40498 3.47846 3.34117 1.85635 1.83090 1.85152 1.82446 1.84571 1.83479 1.82534 1.91115 1.95536 1.88968 1.89962 1.92452 1.88344 2.04324 2.01314 1.86114 1.75960 1.83411 1.81728 1.72348 1.93846 1.84759 1.85457 2.11190 2.14820 1.91826 1.67846 1.70225 1.84810 1.82952 1.70883 1.65576 1.66610 1.81218 1.95172 1.76137 1.83336 1.75778 1.91846 1.82459 3.04945 3.07549 2.93766 2.89851 2.98239 2.96076 3.05283 2.90178 2.95617 3.09927 3.05647 3.15418 3.33147 3.23533 3.02306 3.20182 0.83666 3.04820 -1.25387 0.95766 2.95656 -1.11509 -0.84342 1.04421 1.43123 -2.96432 2.59903 -1.77842 0.34396 2.24970 0.23097 -1.62553 2.02189 0.16539 0.05460 1.86878 -1.80164 0.01254 -2.18245 -0.27307 2.13564 -2.23816 1.99517 -2.41418 -0.21675 1.65708 -1.93219 -0.05836 2.32493 -2.30292 -1.96512 -0.30978 -0.03958 1.61576 2.77211 -1.61597 -1.13213 0.76298 0.57325 2.46835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.009468 0.002299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.207834e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 930.2087659818 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) -0.0291428928 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.393267 0.000000 1.427661 2.303766 0.000000 1.396823 2.313638 2.297276 0.000000 1.492036 2.339010 2.395803 2.336420 0.000000 2.157967 2.588750 2.804274 3.265927 1.021296 0.000000 2.148315 3.272607 2.670480 2.669691 1.034171 1.648446 0.000000 5.563730 6.837483 4.873985 5.078533 5.954413 6.675886 5.311632 0.000000 3.997143 5.225922 4.428814 3.061041 3.926315 4.880256 3.362443 3.868934 0.000000 3.465092 4.711880 3.589544 3.712909 2.538960 2.960030 1.506667 4.672940 3.136146 0.000000 3.511395 4.791526 3.232842 3.870927 2.877664 3.226868 1.950405 4.117861 3.508064 0.987810 0.000000 3.596556 3.730700 3.949966 4.801266 2.562231 1.552959 2.926406 7.807518 6.274047 3.841327 4.025331 0.000000 4.064310 4.456555 4.367437 5.135897 2.813492 1.962890 2.837780 7.655645 6.112201 3.394929 3.648062 0.987592 0.000000 3.679525 4.999368 3.883805 3.545976 2.979200 3.629980 2.004860 4.165650 2.237771 0.987478 1.557806 4.697965 4.306346 0.000000 4.105595 3.997281 4.669979 5.253714 3.068824 2.103100 3.562346 8.649029 6.811108 4.554803 4.864573 0.965922 1.558729 5.355801 0.000000 4.625472 5.924522 3.995290 4.187107 4.990206 5.722959 4.365766 0.965203 3.190359 3.830148 3.299273 6.889755 6.766266 3.356854 7.715289 0.000000 4.201492 5.396018 3.505378 3.721491 4.850175 5.607437 4.413337 1.560583 3.402079 4.210076 3.684265 6.845566 6.864056 3.804374 7.648668 0.985487 0.000000 4.379323 5.703008 4.592188 3.669336 4.152166 5.015017 3.389683 3.405050 0.965643 2.739897 3.019845 6.283868 6.000912 1.771001 6.900025 2.777494 3.254287 0.000000 4.321607 5.678578 4.246425 3.654906 4.335189 5.184078 3.600757 2.444957 1.543618 2.965240 2.919186 6.452466 6.228171 2.140416 7.156544 1.802174 2.331689 0.982298 0.000000 3.906451 5.096120 2.964612 4.362619 3.849921 4.117835 3.226281 3.476262 4.463089 2.739972 1.767592 4.805157 4.632194 3.089215 5.744566 2.800623 3.032234 3.986084 3.439872 0.000000 3.139032 4.239333 2.051305 3.745573 3.313542 3.575054 2.924286 3.853251 4.496378 2.924351 2.086667 4.357059 4.378939 3.320611 5.278340 3.078911 3.008133 4.217826 3.696144 0.968871 0.000000 4.100534 5.373303 3.209925 4.243758 4.213040 4.676558 3.550540 2.499007 3.956636 2.971712 2.100861 5.561964 5.397798 2.999908 6.469903 1.840107 2.178616 3.450190 2.738470 0.979831 1.533787 0.000000 4.972525 5.717209 5.197673 5.748321 3.598086 3.145990 3.096031 7.305852 5.792687 2.833605 3.213530 2.737838 1.768930 3.707025 3.211129 6.504015 6.851194 5.459053 5.784943 4.517943 4.630336 5.193325 0.000000 5.561098 6.339639 5.562508 6.385096 4.295292 3.814719 3.737098 7.383091 6.342167 3.255770 3.398204 3.252544 2.308993 4.150114 3.810110 6.648604 7.053370 5.895341 6.117911 4.449778 4.684067 5.192261 0.965466 0.000000 4.426715 5.356021 4.632009 5.053169 3.103804 2.915685 2.390501 6.392291 4.860981 1.874930 2.335913 3.000913 2.176623 2.737382 3.602267 5.588838 5.967802 4.492817 4.812682 3.818425 3.985228 4.389037 0.976717 1.541282 0.000000 3.660578 4.515145 2.894986 3.248117 4.780513 5.495834 4.718844 3.239331 4.279763 5.053295 4.571554 6.770549 7.039970 4.814152 7.501360 2.740738 1.768312 4.463157 3.717339 3.811922 3.325029 3.283803 7.455929 7.739688 6.671171 0.000000 2.784051 3.638502 1.932848 2.640679 3.939525 4.594331 3.974461 3.704654 4.185561 4.493180 4.031046 5.843395 6.163873 4.403487 6.565600 3.010188 2.169126 4.385732 3.752530 3.363617 2.696779 3.057586 6.710434 7.021631 5.982051 0.970932 0.000000 3.734232 4.482865 3.308768 3.016571 4.935212 5.740365 4.959279 3.708308 4.125092 5.409731 5.081945 7.121118 7.428122 5.063026 7.770842 3.228479 2.286587 4.496598 3.862395 4.584178 4.081410 4.032443 7.878231 8.257785 7.076965 0.965930 1.531911 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:-.2426,1.68,.3225;-.8143,2.9502,.2928;.3203,1.3808,-.9549;.7582,1.5782,1.2916;-1.3104,.6942,.6605;-2.1861,.7602,.1391;-1.0216,-.2984,.6298;3.8677,-1.9461,-.6325;1.6899,-1.0974,2.4506;-.6652,-1.7553,.4869;-.2394,-1.7553,-.4045;-3.5278,.5567,-.6159;-3.6318,-.4156,-.4775;.0854,-1.8988,1.1123;-4.2598,.9707,-.1408;3.0489,-1.4863,-.4096;3.2312,-.5251,-.5278;1.6465,-1.921,1.9482;2.2212,-1.7688,1.1662;.6679,-1.4135,-1.8824;.5278,-.4555,-1.8453;1.5524,-1.5365,-1.4792;-3.4154,-2.1269,-.0854;-3.4744,-2.6855,-.8707;-2.4716,-2.1414,.1656;3.2073,1.2201,-.8117;2.2516,1.3785,-.8771;3.4767,1.6888,-.0113; 0.6196466 0.4448672 0.3328741 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= 1.99D-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 -936.554204304276 -936.554204304 1 9.334982726832e+02 -4.080175473228e+03 1.279931419990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.93D+01 9.99D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.20D+00 1.55D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.91D-02 1.76D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.14D-04 8.67D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.10D-07 3.74D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.81D-10 1.21D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.43D-13 3.81D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.71D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.631 -1.960 105.249 2.654 0.137 99.755 100.714 -2.813 99.121 2.676 1.236 94.509 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7485.200S Fri May 5 11:10:38 2023 -24.65758 -24.65032 -24.64940 -19.16682 -19.13650 -19.13476 -19.13198 -19.13134 -19.13029 -19.12625 -19.12474 -6.87237 -1.21011 -1.16640 -1.16461 -1.06788 -1.03152 -1.02631 -1.02517 -1.01610 -1.01336 -1.01074 -1.00095 -0.59894 -0.58019 -0.54994 -0.54540 -0.54250 -0.54005 -0.53610 -0.53346 -0.53084 -0.52556 -0.51117 -0.50086 -0.44579 -0.43798 -0.43055 -0.42315 -0.42022 -0.41701 -0.40805 -0.40193 -0.39901 -0.39344 -0.39295 -0.38097 -0.37834 -0.36967 -0.34095 -0.33536 -0.33235 -0.33026 -0.32889 -0.32308 -0.32189 -0.00599 0.01574 0.02545 0.03090 0.05614 0.06579 0.06931 0.07956 0.09729 0.10408 0.11244 0.12155 0.12970 0.13420 0.13646 0.14319 0.14789 0.15317 0.16219 0.16876 0.17299 0.17732 0.18042 0.18471 0.19451 0.19780 0.20139 0.20569 0.21462 0.21940 0.23089 0.23243 0.23646 0.24167 0.24558 0.25555 0.25776 0.26002 0.26351 0.26553 0.27083 0.27273 0.28027 0.28408 0.28831 0.29210 0.29490 0.29920 0.31009 0.31834 0.32155 0.32747 0.34267 0.34867 0.35668 0.37059 0.37745 0.39305 0.39950 0.42960 0.43287 0.44354 0.44847 0.46391 0.48505 0.49442 0.50383 0.51326 0.52284 0.52459 0.53767 0.55178 0.56195 0.56663 0.57387 0.57987 0.58540 0.59417 0.60095 0.61778 0.62982 0.64217 0.64567 0.66661 0.68111 0.69816 0.71296 0.77217 0.92945 0.94010 0.94854 0.95943 0.96808 0.96975 0.97766 0.98627 0.99815 1.00750 1.01521 1.01690 1.02824 1.04259 1.05664 1.06848 1.07921 1.08065 1.09303 1.10176 1.11071 1.11267 1.11889 1.14182 1.14964 1.18032 1.23258 1.23677 1.25395 1.26023 1.27660 1.28715 1.29668 1.31519 1.32596 1.33219 1.33894 1.34180 1.34883 1.35322 1.36679 1.38200 1.38561 1.39977 1.40458 1.40922 1.41927 1.42968 1.43352 1.44242 1.46100 1.47035 1.48589 1.49710 1.51687 1.52082 1.52957 1.55417 1.56564 1.58353 1.60054 1.60252 1.62131 1.62900 1.64490 1.65263 1.65564 1.67967 1.69592 1.71151 1.73586 1.75915 1.76132 1.79971 1.83128 1.83996 1.85551 1.96332 1.99716 2.01778 2.02950 2.03903 2.04293 2.05131 2.07833 2.12685 2.15379 2.19742 2.24620 2.25848 2.30073 2.31976 2.33041 2.35361 2.35769 2.37508 2.38931 2.39846 2.41239 2.51134 2.55823 2.58668 2.60892 2.62918 2.64676 2.69001 2.70281 2.70880 2.72383 2.73925 2.74902 2.81654 2.82286 2.83256 2.90790 2.93187 3.06671 3.07508 3.08250 3.09760 3.10659 3.11412 3.12321 3.13075 3.14826 3.15227 3.15880 3.16465 3.17837 3.18270 3.23456 3.27429 3.30379 3.31102 3.32022 3.33150 3.33757 3.34819 3.37901 3.46645 3.62263 3.67570 3.68968 3.70815 3.71162 3.72718 3.74116 3.77385 3.79405 3.79952 3.80820 3.81396 3.83126 3.85367 3.87587 3.88811 3.89347 3.90171 3.90813 3.92070 3.93151 3.93326 3.95485 3.97216 3.97518 4.08474 4.23587 4.25393 4.38999 4.63695 4.65535 4.99176 4.99787 5.00929 5.01832 5.03087 5.04432 5.05746 5.10617 5.36352 5.38350 5.38537 5.39839 5.41990 5.46509 5.48489 5.56519 5.62181 5.63789 5.64880 5.66220 5.67343 5.69037 5.70642 5.75252 6.30893 6.31906 6.36712 6.40988 6.41657 6.43980 6.50069 6.58695 6.64048 14.54719 49.87248 49.89054 49.89396 49.90689 49.91244 49.93288 49.93751 49.98488 66.82932 66.83774 66.85048 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 0.910612 -0.379962 -0.424118 -0.407079 -0.892051 0.559942 0.608017 0.350289 0.305322 -0.903899 0.394161 -0.748159 0.428424 0.456158 0.338185 -0.775624 0.432549 -0.685780 0.399814 -0.657982 0.314231 0.370618 -0.703533 0.317450 0.402428 -0.645921 0.325337 0.310570 -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 0.910612 -0.379962 -0.424118 -0.407079 0.275909 -0.053580 0.018450 0.007214 0.019357 0.026867 0.016345 -0.010015 0.00000 5.26644563e-01 -1.42630782e+00 1.58554425e-01 1.07631212e+02 -1.95960740e+00 1.05249500e+02 2.65409115e+00 1.36644917e-01 9.97550345e+01 -12.8373 -0.0008 -0.0002 0.0010 6.6988 10.4811 18.5170 29.7430 42.7158 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 17.4106 29.4753 41.7253 47.8088 57.2232 61.1887 66.9403 73.1913 86.5389 96.9501 97.4667 137.2789 146.5308 176.8671 195.9799 207.5959 216.7376 228.0536 234.0532 236.8827 239.0049 251.4917 269.7125 289.8161 303.6692 316.2579 340.0167 368.7491 374.5341 384.0517 394.6703 409.2221 437.5297 476.7035 485.0923 497.3889 501.9855 513.2815 553.4394 575.4519 638.2181 705.2135 737.6981 759.2495 779.3559 785.5591 854.5556 857.9376 925.4876 979.3153 1010.3700 1041.9127 1171.9749 1284.8644 1594.8105 1609.0694 1610.9957 1621.2188 1623.6914 1656.7915 1675.0441 1741.4777 2450.9609 2728.7636 3341.9074 3345.2184 3359.5188 3375.5527 3464.5313 3520.1889 3585.0956 3707.0197 3760.3179 3819.8457 3822.4117 3827.5475 3829.7578 3830.6865 7.4134 6.0186 5.7817 6.1985 7.0971 6.7209 6.4932 5.5562 8.0044 7.2284 9.4800 5.7698 6.5365 2.5707 5.9695 7.2934 5.4545 5.1078 1.5241 1.9425 5.2899 1.6931 1.0817 5.3920 1.1769 1.1419 3.7227 1.4996 1.3401 2.0395 1.1238 1.0850 1.1718 1.2956 1.4830 3.9020 2.7378 6.6262 1.0940 1.0395 1.0424 1.0536 10.1057 1.0466 1.0306 1.0501 1.0729 1.0908 9.5205 2.6698 1.5595 4.0745 1.1019 1.1729 1.0768 1.0775 1.0767 1.0702 1.0719 1.0730 1.0694 1.0663 1.1173 1.0654 1.0708 1.0663 1.0635 1.0639 1.0650 1.0621 1.0598 1.0542 1.0672 1.0667 1.0671 1.0692 1.0706 1.0703 0.0013 0.0031 0.0059 0.0083 0.0137 0.0148 0.0171 0.0175 0.0353 0.0400 0.0531 0.0641 0.0827 0.0474 0.1351 0.1852 0.1510 0.1565 0.0492 0.0642 0.1780 0.0631 0.0464 0.2668 0.0639 0.0673 0.2536 0.1201 0.1108 0.1772 0.1031 0.1071 0.1322 0.1735 0.2056 0.5688 0.4065 1.0286 0.1974 0.2028 0.2502 0.3087 3.2402 0.3555 0.3688 0.3818 0.4616 0.4730 4.8046 1.5086 0.9380 2.6061 0.8917 1.1408 1.6136 1.6436 1.6464 1.6573 1.6649 1.7353 1.7678 1.9053 3.9544 4.6741 7.0458 7.0303 7.0718 7.1423 7.5313 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5542043 6.616E-9 1.501E-5 0.2093001 0.2335668 -936.3206375 -936.3196933 -936.3997181 20.0162874,-11.7229617,-8.2933258,0.7717271,1.5391496,-5.424717 C01 [X(B1F3H16O8)] -0.5685013 1.4178647 0.0575666 2.3752391 0.0976435 0.0156239 0.07524 2.3825799 -0.0150862 0.1334098 -0.0088814 2.2928264 -0.7165039 0.2531393 -0.0194023 0.2502432 -1.2217044 0.0503309 -0.0314649 0.0299115 -0.5833824 -0.8356606 0.0160516 -0.2342563 0.0359712 -0.7089808 0.1622721 -0.2806866 0.1610415 -1.2483804 -1.0867318 -0.0138763 0.3216731 0.0123003 -0.6042459 -0.0115464 0.3017838 -0.0080255 -0.8216546 -1.5895742 -0.147463 0.0187377 -0.0860136 -1.5933982 -0.0571007 0.0269187 -0.0519027 -0.7694118 1.5663511 0.0890721 -0.3048231 0.0398734 0.3465316 -0.0234461 -0.3516308 -0.0485774 0.4956512 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0.3831229 0.0701777 0.0081827 0.0626785 0.3388846 108.3136222|-1.8812607|105.1734375|-1.3038805|-0.5359683|99.1486867 0.000061893 0.000009805 -0.000042036 0.000011840 0.000001304 -0.000026612 0.000001088 0.000004513 -0.000005964 -0.000019081 -0.000016950 0.000003137 -0.000036941 -0.000013373 -0.000002725 0.000014929 -0.000005976 -0.000018404 0.000011359 0.000012951 -0.000009485 -0.000009818 -0.000005339 0.000027453 0.000001955 -0.000024059 0.000006813 -0.000007731 -0.000007261 0.000022056 -0.000003492 0.000002594 0.000011975 -0.000000212 0.000025506 -0.000002487 0.000005441 0.000001160 -0.000007913 0.000003390 -0.000010219 0.000005103 0.000003629 0.000010442 -0.000013239 -0.000003031 -0.000004818 -0.000003901 -0.000009259 -0.000005177 0.000010276 -0.000017035 -0.000024136 0.000017885 -0.000011068 -0.000016401 0.000007801 -0.000004214 0.000011937 0.000006753 -0.000000326 0.000014299 0.000000270 0.000002962 0.000009773 0.000010518 -0.000019632 0.000018626 0.000013375 -0.000006599 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2722,-1.6345,.3426;.8628,-2.8942,.4173;-.0931,-1.3588,-1.0097;-.867,-1.5413,1.1456;1.2589,-.6257,.8273;2.2051,-.6808,.4471;.9617,.361,.7399;-3.7031,1.9049,-1.2774;-2.0099,1.1283,2.1135;.6071,1.8095,.5253;.3231,1.7925,-.4207;3.6432,-.4602,-.0961;3.7085,.5152,.0441;-.2328,1.9454,1.0265;4.3005,-.8558,.4909;-2.9205,1.4627,-.9258;-3.0665,.4971,-1.0581;-1.9038,1.9473,1.6131;-2.3491,1.7766,.7543;-.341,1.4189,-2.0156;-.1923,.4641,-1.9451;-1.2788,1.5297,-1.7542;3.4059,2.2261,.3762;3.5753,2.7776,-.3979;2.4347,2.2256,.4794;-2.9702,-1.2502,-1.3124;-2.0133,-1.3915,-1.2286;-3.3513,-1.7156,-.5566; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 930.2087659818 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) -0.0291428928 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393267 0.000000 1.427661 2.303766 0.000000 1.396823 2.313638 2.297276 0.000000 1.492036 2.339010 2.395803 2.336420 0.000000 2.157967 2.588750 2.804274 3.265927 1.021296 0.000000 2.148315 3.272607 2.670480 2.669691 1.034171 1.648446 0.000000 5.563730 6.837483 4.873985 5.078533 5.954413 6.675886 5.311632 0.000000 3.997143 5.225922 4.428814 3.061041 3.926315 4.880256 3.362443 3.868934 0.000000 3.465092 4.711880 3.589544 3.712909 2.538960 2.960030 1.506667 4.672940 3.136146 0.000000 3.511395 4.791526 3.232842 3.870927 2.877664 3.226868 1.950405 4.117861 3.508064 0.987810 0.000000 3.596556 3.730700 3.949966 4.801266 2.562231 1.552959 2.926406 7.807518 6.274047 3.841327 4.025331 0.000000 4.064310 4.456555 4.367437 5.135897 2.813492 1.962890 2.837780 7.655645 6.112201 3.394929 3.648062 0.987592 0.000000 3.679525 4.999368 3.883805 3.545976 2.979200 3.629980 2.004860 4.165650 2.237771 0.987478 1.557806 4.697965 4.306346 0.000000 4.105595 3.997281 4.669979 5.253714 3.068824 2.103100 3.562346 8.649029 6.811108 4.554803 4.864573 0.965922 1.558729 5.355801 0.000000 4.625472 5.924522 3.995290 4.187107 4.990206 5.722959 4.365766 0.965203 3.190359 3.830148 3.299273 6.889755 6.766266 3.356854 7.715289 0.000000 4.201492 5.396018 3.505378 3.721491 4.850175 5.607437 4.413337 1.560583 3.402079 4.210076 3.684265 6.845566 6.864056 3.804374 7.648668 0.985487 0.000000 4.379323 5.703008 4.592188 3.669336 4.152166 5.015017 3.389683 3.405050 0.965643 2.739897 3.019845 6.283868 6.000912 1.771001 6.900025 2.777494 3.254287 0.000000 4.321607 5.678578 4.246425 3.654906 4.335189 5.184078 3.600757 2.444957 1.543618 2.965240 2.919186 6.452466 6.228171 2.140416 7.156544 1.802174 2.331689 0.982298 0.000000 3.906451 5.096120 2.964612 4.362619 3.849921 4.117835 3.226281 3.476262 4.463089 2.739972 1.767592 4.805157 4.632194 3.089215 5.744566 2.800623 3.032234 3.986084 3.439872 0.000000 3.139032 4.239333 2.051305 3.745573 3.313542 3.575054 2.924286 3.853251 4.496378 2.924351 2.086667 4.357059 4.378939 3.320611 5.278340 3.078911 3.008133 4.217826 3.696144 0.968871 0.000000 4.100534 5.373303 3.209925 4.243758 4.213040 4.676558 3.550540 2.499007 3.956636 2.971712 2.100861 5.561964 5.397798 2.999908 6.469903 1.840107 2.178616 3.450190 2.738470 0.979831 1.533787 0.000000 4.972525 5.717209 5.197673 5.748321 3.598086 3.145990 3.096031 7.305852 5.792687 2.833605 3.213530 2.737838 1.768930 3.707025 3.211129 6.504015 6.851194 5.459053 5.784943 4.517943 4.630336 5.193325 0.000000 5.561098 6.339639 5.562508 6.385096 4.295292 3.814719 3.737098 7.383091 6.342167 3.255770 3.398204 3.252544 2.308993 4.150114 3.810110 6.648604 7.053370 5.895341 6.117911 4.449778 4.684067 5.192261 0.965466 0.000000 4.426715 5.356021 4.632009 5.053169 3.103804 2.915685 2.390501 6.392291 4.860981 1.874930 2.335913 3.000913 2.176623 2.737382 3.602267 5.588838 5.967802 4.492817 4.812682 3.818425 3.985228 4.389037 0.976717 1.541282 0.000000 3.660578 4.515145 2.894986 3.248117 4.780513 5.495834 4.718844 3.239331 4.279763 5.053295 4.571554 6.770549 7.039970 4.814152 7.501360 2.740738 1.768312 4.463157 3.717339 3.811922 3.325029 3.283803 7.455929 7.739688 6.671171 0.000000 2.784051 3.638502 1.932848 2.640679 3.939525 4.594331 3.974461 3.704654 4.185561 4.493180 4.031046 5.843395 6.163873 4.403487 6.565600 3.010188 2.169126 4.385732 3.752530 3.363617 2.696779 3.057586 6.710434 7.021631 5.982051 0.970932 0.000000 3.734232 4.482865 3.308768 3.016571 4.935212 5.740365 4.959279 3.708308 4.125092 5.409731 5.081945 7.121118 7.428122 5.063026 7.770842 3.228479 2.286587 4.496598 3.862395 4.584178 4.081410 4.032443 7.878231 8.257785 7.076965 0.965930 1.531911 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:-.2426,1.68,.3225;-.8143,2.9502,.2928;.3203,1.3808,-.9549;.7582,1.5782,1.2916;-1.3104,.6942,.6605;-2.1861,.7602,.1391;-1.0216,-.2984,.6298;3.8677,-1.9461,-.6325;1.6899,-1.0974,2.4506;-.6652,-1.7553,.4869;-.2394,-1.7553,-.4045;-3.5278,.5567,-.6159;-3.6318,-.4156,-.4775;.0854,-1.8988,1.1123;-4.2598,.9707,-.1408;3.0489,-1.4863,-.4096;3.2312,-.5251,-.5278;1.6465,-1.921,1.9482;2.2212,-1.7688,1.1662;.6679,-1.4135,-1.8824;.5278,-.4555,-1.8453;1.5524,-1.5365,-1.4792;-3.4154,-2.1269,-.0854;-3.4744,-2.6855,-.8707;-2.4716,-2.1414,.1656;3.2073,1.2201,-.8117;2.2516,1.3785,-.8771;3.4767,1.6888,-.0113; 0.6196466 0.4448672 0.3328741 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= 1.99D-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 -936.554204304234 -936.554204304282 -0.000000000048 -936.554204304 2 9.334982729738e+02 -4.080175477151e+03 1.279931423622e+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. PT166.600S Fri May 5 11:10:59 2023 -24.65758 -24.65032 -24.64940 -19.16682 -19.13650 -19.13476 -19.13198 -19.13134 -19.13029 -19.12625 -19.12474 -6.87237 -1.21011 -1.16639 -1.16461 -1.06788 -1.03152 -1.02631 -1.02517 -1.01610 -1.01336 -1.01074 -1.00095 -0.59894 -0.58019 -0.54994 -0.54540 -0.54250 -0.54005 -0.53610 -0.53346 -0.53084 -0.52556 -0.51117 -0.50086 -0.44579 -0.43798 -0.43055 -0.42315 -0.42022 -0.41701 -0.40805 -0.40193 -0.39901 -0.39344 -0.39295 -0.38097 -0.37834 -0.36967 -0.34095 -0.33536 -0.33235 -0.33026 -0.32889 -0.32308 -0.32189 -0.00599 0.01574 0.02545 0.03090 0.05614 0.06579 0.06931 0.07956 0.09729 0.10408 0.11244 0.12155 0.12970 0.13420 0.13646 0.14319 0.14789 0.15317 0.16219 0.16876 0.17299 0.17732 0.18042 0.18471 0.19451 0.19780 0.20139 0.20569 0.21462 0.21940 0.23089 0.23243 0.23646 0.24167 0.24558 0.25555 0.25776 0.26002 0.26351 0.26553 0.27083 0.27273 0.28027 0.28408 0.28831 0.29210 0.29490 0.29920 0.31009 0.31834 0.32155 0.32747 0.34267 0.34867 0.35668 0.37059 0.37745 0.39305 0.39950 0.42960 0.43287 0.44354 0.44847 0.46391 0.48505 0.49442 0.50383 0.51326 0.52284 0.52459 0.53767 0.55178 0.56195 0.56663 0.57387 0.57987 0.58540 0.59417 0.60095 0.61778 0.62982 0.64217 0.64567 0.66661 0.68111 0.69816 0.71296 0.77217 0.92945 0.94010 0.94854 0.95943 0.96808 0.96975 0.97766 0.98627 0.99815 1.00750 1.01521 1.01690 1.02824 1.04259 1.05664 1.06848 1.07921 1.08065 1.09303 1.10176 1.11071 1.11267 1.11889 1.14182 1.14964 1.18032 1.23258 1.23677 1.25395 1.26023 1.27660 1.28715 1.29668 1.31519 1.32596 1.33219 1.33894 1.34180 1.34883 1.35322 1.36679 1.38200 1.38561 1.39977 1.40458 1.40922 1.41927 1.42968 1.43352 1.44242 1.46100 1.47035 1.48589 1.49710 1.51687 1.52082 1.52957 1.55417 1.56564 1.58353 1.60054 1.60252 1.62131 1.62900 1.64490 1.65263 1.65564 1.67967 1.69592 1.71151 1.73586 1.75915 1.76132 1.79971 1.83128 1.83996 1.85551 1.96332 1.99716 2.01778 2.02950 2.03903 2.04293 2.05131 2.07833 2.12685 2.15379 2.19742 2.24620 2.25848 2.30073 2.31976 2.33041 2.35361 2.35769 2.37508 2.38931 2.39846 2.41239 2.51134 2.55823 2.58668 2.60892 2.62918 2.64676 2.69001 2.70281 2.70880 2.72383 2.73925 2.74902 2.81654 2.82286 2.83256 2.90790 2.93187 3.06671 3.07508 3.08250 3.09760 3.10659 3.11412 3.12321 3.13075 3.14826 3.15227 3.15880 3.16465 3.17837 3.18270 3.23456 3.27429 3.30379 3.31102 3.32022 3.33150 3.33757 3.34819 3.37901 3.46645 3.62263 3.67570 3.68968 3.70815 3.71162 3.72718 3.74116 3.77385 3.79405 3.79952 3.80820 3.81396 3.83126 3.85367 3.87587 3.88811 3.89347 3.90171 3.90813 3.92070 3.93151 3.93326 3.95485 3.97216 3.97518 4.08474 4.23587 4.25393 4.38999 4.63695 4.65535 4.99176 4.99787 5.00929 5.01832 5.03087 5.04432 5.05746 5.10617 5.36352 5.38350 5.38537 5.39839 5.41990 5.46509 5.48489 5.56519 5.62181 5.63789 5.64880 5.66220 5.67343 5.69037 5.70642 5.75252 6.30893 6.31906 6.36712 6.40988 6.41657 6.43980 6.50069 6.58695 6.64048 14.54719 49.87248 49.89054 49.89396 49.90689 49.91244 49.93288 49.93751 49.98488 66.82932 66.83774 66.85048 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 0.910613 -0.379962 -0.424118 -0.407079 -0.892050 0.559942 0.608017 0.350289 0.305322 -0.903900 0.394162 -0.748160 0.428425 0.456158 0.338185 -0.775625 0.432549 -0.685779 0.399814 -0.657981 0.314230 0.370618 -0.703533 0.317450 0.402427 -0.645922 0.325337 0.310570 -0.00000 1.3386 -3.6253 0.4030 3.8855 -47.9735 -90.2117 -85.6495 -0.8365 3.9348 7.3461 26.6381 -15.6001 -11.0379 -0.8365 3.9348 7.3461 18.0137 -26.1252 18.1740 7.9720 -6.0395 1.0920 -5.3351 10.1143 -25.8114 -0.8809 -1572.6873 -1414.8844 -569.7446 -205.3670 50.5359 63.0547 71.6027 17.3710 1.1637 -476.3745 -476.1477 -368.9714 153.6695 22.8877 28.3891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-212 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5542043 RMSD=6.328e-09 Dipole=-0.5685006,1.4178648,0.0575669 Quadrupole=20.0162859,-11.7229619,-8.293324,0.7717262,1.5391517,-5.424721 PG=C01 [X(B1F3H16O8)] 0 0.2721713614 -1.6345297116 0.3426460178 0 0.8628216311 -2.8941942686 0.4172801826 0 -0.0931200834 -1.3588410935 -1.0096753518 0 -0.86697397 -1.5413303919 1.1456258248 0 1.2588649526 -0.6257175523 0.8273161379 0 2.2051486823 -0.680850035 0.4471153834 0 0.9616679094 0.3609675914 0.7399373202 0 -3.7030674947 1.9049466716 -1.2774388888 0 -2.0099471015 1.1282619125 2.113541937 0 0.6070800515 1.809499603 0.5253045647 0 0.3231038279 1.7925201059 -0.4206542279 0 3.643194509 -0.4602393663 -0.0960565562 0 3.7084812989 0.5151783057 0.0440716235 0 -0.2328045519 1.9454437404 1.0265296653 0 4.3005046537 -0.8557705539 0.4908877824 0 -2.9205475291 1.4626757882 -0.9257618567 0 -3.0664797576 0.4970840813 -1.0581287533 0 -1.9038370523 1.9472784311 1.6131222757 0 -2.3491173834 1.7765742992 0.7543468489 0 -0.3410269148 1.4188698314 -2.0155516417 0 -0.192264608 0.4640860198 -1.9450677388 0 -1.2788350965 1.5296529806 -1.7541871055 0 3.4059248322 2.2261003429 0.3762135889 0 3.5753315503 2.777552443 -0.3979481531 0 2.434678501 2.2256067028 0.4794446062 0 -2.97018184 -1.2501956227 -1.3124263859 0 -2.0132561219 -1.3915075407 -1.2285641495 0 -3.3512542089 -1.7155804939 -0.5566338917 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2722,-1.6345,.3426;.8628,-2.8942,.4173;-.0931,-1.3588,-1.0097;-.867,-1.5413,1.1456;1.2589,-.6257,.8273;2.2051,-.6808,.4471;.9617,.361,.7399;-3.7031,1.9049,-1.2774;-2.0099,1.1283,2.1135;.6071,1.8095,.5253;.3231,1.7925,-.4207;3.6432,-.4602,-.0961;3.7085,.5152,.0441;-.2328,1.9454,1.0265;4.3005,-.8558,.4909;-2.9205,1.4627,-.9258;-3.0665,.4971,-1.0581;-1.9038,1.9473,1.6131;-2.3491,1.7766,.7543;-.341,1.4189,-2.0156;-.1923,.4641,-1.9451;-1.2788,1.5297,-1.7542;3.4059,2.2261,.3762;3.5753,2.7776,-.3979;2.4347,2.2256,.4794;-2.9702,-1.2502,-1.3124;-2.0133,-1.3915,-1.2286;-3.3513,-1.7156,-.5566; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 930.2087659818 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) -0.0291428928 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393267 0.000000 1.427661 2.303766 0.000000 1.396823 2.313638 2.297276 0.000000 1.492036 2.339010 2.395803 2.336420 0.000000 2.157967 2.588750 2.804274 3.265927 1.021296 0.000000 2.148315 3.272607 2.670480 2.669691 1.034171 1.648446 0.000000 5.563730 6.837483 4.873985 5.078533 5.954413 6.675886 5.311632 0.000000 3.997143 5.225922 4.428814 3.061041 3.926315 4.880256 3.362443 3.868934 0.000000 3.465092 4.711880 3.589544 3.712909 2.538960 2.960030 1.506667 4.672940 3.136146 0.000000 3.511395 4.791526 3.232842 3.870927 2.877664 3.226868 1.950405 4.117861 3.508064 0.987810 0.000000 3.596556 3.730700 3.949966 4.801266 2.562231 1.552959 2.926406 7.807518 6.274047 3.841327 4.025331 0.000000 4.064310 4.456555 4.367437 5.135897 2.813492 1.962890 2.837780 7.655645 6.112201 3.394929 3.648062 0.987592 0.000000 3.679525 4.999368 3.883805 3.545976 2.979200 3.629980 2.004860 4.165650 2.237771 0.987478 1.557806 4.697965 4.306346 0.000000 4.105595 3.997281 4.669979 5.253714 3.068824 2.103100 3.562346 8.649029 6.811108 4.554803 4.864573 0.965922 1.558729 5.355801 0.000000 4.625472 5.924522 3.995290 4.187107 4.990206 5.722959 4.365766 0.965203 3.190359 3.830148 3.299273 6.889755 6.766266 3.356854 7.715289 0.000000 4.201492 5.396018 3.505378 3.721491 4.850175 5.607437 4.413337 1.560583 3.402079 4.210076 3.684265 6.845566 6.864056 3.804374 7.648668 0.985487 0.000000 4.379323 5.703008 4.592188 3.669336 4.152166 5.015017 3.389683 3.405050 0.965643 2.739897 3.019845 6.283868 6.000912 1.771001 6.900025 2.777494 3.254287 0.000000 4.321607 5.678578 4.246425 3.654906 4.335189 5.184078 3.600757 2.444957 1.543618 2.965240 2.919186 6.452466 6.228171 2.140416 7.156544 1.802174 2.331689 0.982298 0.000000 3.906451 5.096120 2.964612 4.362619 3.849921 4.117835 3.226281 3.476262 4.463089 2.739972 1.767592 4.805157 4.632194 3.089215 5.744566 2.800623 3.032234 3.986084 3.439872 0.000000 3.139032 4.239333 2.051305 3.745573 3.313542 3.575054 2.924286 3.853251 4.496378 2.924351 2.086667 4.357059 4.378939 3.320611 5.278340 3.078911 3.008133 4.217826 3.696144 0.968871 0.000000 4.100534 5.373303 3.209925 4.243758 4.213040 4.676558 3.550540 2.499007 3.956636 2.971712 2.100861 5.561964 5.397798 2.999908 6.469903 1.840107 2.178616 3.450190 2.738470 0.979831 1.533787 0.000000 4.972525 5.717209 5.197673 5.748321 3.598086 3.145990 3.096031 7.305852 5.792687 2.833605 3.213530 2.737838 1.768930 3.707025 3.211129 6.504015 6.851194 5.459053 5.784943 4.517943 4.630336 5.193325 0.000000 5.561098 6.339639 5.562508 6.385096 4.295292 3.814719 3.737098 7.383091 6.342167 3.255770 3.398204 3.252544 2.308993 4.150114 3.810110 6.648604 7.053370 5.895341 6.117911 4.449778 4.684067 5.192261 0.965466 0.000000 4.426715 5.356021 4.632009 5.053169 3.103804 2.915685 2.390501 6.392291 4.860981 1.874930 2.335913 3.000913 2.176623 2.737382 3.602267 5.588838 5.967802 4.492817 4.812682 3.818425 3.985228 4.389037 0.976717 1.541282 0.000000 3.660578 4.515145 2.894986 3.248117 4.780513 5.495834 4.718844 3.239331 4.279763 5.053295 4.571554 6.770549 7.039970 4.814152 7.501360 2.740738 1.768312 4.463157 3.717339 3.811922 3.325029 3.283803 7.455929 7.739688 6.671171 0.000000 2.784051 3.638502 1.932848 2.640679 3.939525 4.594331 3.974461 3.704654 4.185561 4.493180 4.031046 5.843395 6.163873 4.403487 6.565600 3.010188 2.169126 4.385732 3.752530 3.363617 2.696779 3.057586 6.710434 7.021631 5.982051 0.970932 0.000000 3.734232 4.482865 3.308768 3.016571 4.935212 5.740365 4.959279 3.708308 4.125092 5.409731 5.081945 7.121118 7.428122 5.063026 7.770842 3.228479 2.286587 4.496598 3.862395 4.584178 4.081410 4.032443 7.878231 8.257785 7.076965 0.965930 1.531911 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:-.2426,1.68,.3225;-.8143,2.9502,.2928;.3203,1.3808,-.9549;.7582,1.5782,1.2916;-1.3104,.6942,.6605;-2.1861,.7602,.1391;-1.0216,-.2984,.6298;3.8677,-1.9461,-.6325;1.6899,-1.0974,2.4506;-.6652,-1.7553,.4869;-.2394,-1.7553,-.4045;-3.5278,.5567,-.6159;-3.6318,-.4156,-.4775;.0854,-1.8988,1.1123;-4.2598,.9707,-.1408;3.0489,-1.4863,-.4096;3.2312,-.5251,-.5278;1.6465,-1.921,1.9482;2.2212,-1.7688,1.1662;.6679,-1.4135,-1.8824;.5278,-.4555,-1.8453;1.5524,-1.5365,-1.4792;-3.4154,-2.1269,-.0854;-3.4744,-2.6855,-.8707;-2.4716,-2.1414,.1656;3.2073,1.2201,-.8117;2.2516,1.3785,-.8771;3.4767,1.6888,-.0113; 0.6196466 0.4448672 0.3328741 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= 1.99D-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 -936.554204304234 -936.554204304257 -0.000000000023 -936.554204304 2 9.334982729738e+02 -4.080175477151e+03 1.279931423622e+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 7.7759 159.45 0.0259 0.000 55 57 0.62993 55 58 0.10579 55 59 -0.11938 56 57 -0.21668 -936.268444797 2 Singlet-A 7.7845 159.27 0.0330 0.000 55 57 0.22585 56 57 0.64718 3 Singlet-A 7.9355 156.24 0.0622 0.000 52 57 0.36594 52 58 0.13853 53 57 0.53890 53 58 0.16296 4 Singlet-A 8.0181 154.63 0.0902 0.000 52 57 0.53123 52 58 0.15450 53 57 -0.34147 54 57 -0.19880 5 Singlet-A 8.0510 154.00 0.0591 0.000 51 57 0.11942 52 57 0.12657 53 57 -0.18056 54 57 0.58385 54 58 -0.23669 54 59 -0.12938 6 Singlet-A 8.1658 151.83 0.0723 0.000 51 57 0.63774 51 58 -0.19845 7 Singlet-A 8.3156 149.10 0.0551 0.000 50 57 0.64419 50 58 -0.17873 51 58 -0.16958 8 Singlet-A 8.5721 144.64 0.0063 0.000 55 58 0.14079 56 58 0.67235 9 Singlet-A 8.6328 143.62 0.0018 0.000 55 57 -0.12125 55 58 0.64972 56 58 -0.11950 10 Singlet-A 8.6799 142.84 0.0278 0.000 54 57 0.29100 54 58 0.57647 54 59 0.14693 54 61 0.14136 11 Singlet-A 8.7883 141.08 0.0070 0.000 50 57 0.14146 51 57 0.13432 51 58 0.39837 55 59 -0.26448 55 60 0.19679 56 59 0.30824 56 60 -0.18508 12 Singlet-A 8.7936 140.99 0.0151 0.000 51 57 -0.13352 51 58 -0.24739 52 58 0.14319 53 57 -0.16938 53 58 0.46445 55 60 0.13838 56 59 0.25605 13 Singlet-A 8.8149 140.65 0.0226 0.000 50 57 0.15241 50 58 0.14775 51 57 0.12200 51 58 0.33355 52 58 0.15865 53 57 -0.11115 53 58 0.36797 55 59 0.17565 56 59 -0.23241 14 Singlet-A 8.8367 140.31 0.0043 0.000 52 57 0.11143 52 58 -0.30570 55 59 0.40830 56 59 0.36910 56 60 0.18500 15 Singlet-A 8.8548 140.02 0.0303 0.000 52 57 -0.18377 52 58 0.49614 53 58 -0.22221 55 59 0.15254 56 59 0.27200 56 60 0.12884 16 Singlet-A 8.9160 139.06 0.0024 0.000 55 59 -0.25728 55 60 0.23947 56 60 0.58392 17 Singlet-A 8.9486 138.55 0.0002 0.000 52 58 0.10895 53 58 -0.10302 55 59 0.29519 55 60 0.54597 56 59 -0.18398 56 60 -0.10491 18 Singlet-A 8.9799 138.07 0.0088 0.000 50 58 0.54455 51 58 -0.23587 54 58 -0.12667 54 59 0.26693 19 Singlet-A 9.0340 137.24 0.0036 0.000 50 58 -0.29885 53 59 0.15288 54 58 -0.19466 54 59 0.51970 54 61 0.12707 54 63 -0.10391 20 Singlet-A 9.0484 137.02 0.0183 0.000 52 58 -0.15150 52 59 0.15429 53 59 0.60625 53 61 -0.10690 54 59 -0.10835 PT5349.600S Fri May 5 11:22:09 2023 -24.65758 -24.65032 -24.64940 -19.16682 -19.13650 -19.13476 -19.13198 -19.13134 -19.13029 -19.12625 -19.12474 -6.87237 -1.21011 -1.16639 -1.16461 -1.06788 -1.03152 -1.02631 -1.02517 -1.01610 -1.01336 -1.01074 -1.00095 -0.59894 -0.58019 -0.54994 -0.54540 -0.54250 -0.54005 -0.53610 -0.53346 -0.53084 -0.52556 -0.51117 -0.50086 -0.44579 -0.43798 -0.43055 -0.42315 -0.42022 -0.41701 -0.40805 -0.40193 -0.39901 -0.39344 -0.39295 -0.38097 -0.37834 -0.36967 -0.34095 -0.33536 -0.33235 -0.33026 -0.32889 -0.32308 -0.32189 -0.00599 0.01574 0.02545 0.03090 0.05614 0.06579 0.06931 0.07956 0.09729 0.10408 0.11244 0.12155 0.12970 0.13420 0.13646 0.14319 0.14789 0.15317 0.16219 0.16876 0.17299 0.17732 0.18042 0.18471 0.19451 0.19780 0.20139 0.20569 0.21462 0.21940 0.23089 0.23243 0.23646 0.24167 0.24558 0.25555 0.25776 0.26002 0.26351 0.26553 0.27083 0.27273 0.28027 0.28408 0.28831 0.29210 0.29490 0.29920 0.31009 0.31834 0.32155 0.32747 0.34267 0.34867 0.35668 0.37059 0.37745 0.39305 0.39950 0.42960 0.43287 0.44354 0.44847 0.46391 0.48505 0.49442 0.50383 0.51326 0.52284 0.52459 0.53767 0.55178 0.56195 0.56663 0.57387 0.57987 0.58540 0.59417 0.60095 0.61778 0.62982 0.64217 0.64567 0.66661 0.68111 0.69816 0.71296 0.77217 0.92945 0.94010 0.94854 0.95943 0.96808 0.96975 0.97766 0.98627 0.99815 1.00750 1.01521 1.01690 1.02824 1.04259 1.05664 1.06848 1.07921 1.08065 1.09303 1.10176 1.11071 1.11267 1.11889 1.14182 1.14964 1.18032 1.23258 1.23677 1.25395 1.26023 1.27660 1.28715 1.29668 1.31519 1.32596 1.33219 1.33894 1.34180 1.34883 1.35322 1.36679 1.38200 1.38561 1.39977 1.40458 1.40922 1.41927 1.42968 1.43352 1.44242 1.46100 1.47035 1.48589 1.49710 1.51687 1.52082 1.52957 1.55417 1.56564 1.58353 1.60054 1.60252 1.62131 1.62900 1.64490 1.65263 1.65564 1.67967 1.69592 1.71151 1.73586 1.75915 1.76132 1.79971 1.83128 1.83996 1.85551 1.96332 1.99716 2.01778 2.02950 2.03903 2.04293 2.05131 2.07833 2.12685 2.15379 2.19742 2.24620 2.25848 2.30073 2.31976 2.33041 2.35361 2.35769 2.37508 2.38931 2.39846 2.41239 2.51134 2.55823 2.58668 2.60892 2.62918 2.64676 2.69001 2.70281 2.70880 2.72383 2.73925 2.74902 2.81654 2.82286 2.83256 2.90790 2.93187 3.06671 3.07508 3.08250 3.09760 3.10659 3.11412 3.12321 3.13075 3.14826 3.15227 3.15880 3.16465 3.17837 3.18270 3.23456 3.27429 3.30379 3.31102 3.32022 3.33150 3.33757 3.34819 3.37901 3.46645 3.62263 3.67570 3.68968 3.70815 3.71162 3.72718 3.74116 3.77385 3.79405 3.79952 3.80820 3.81396 3.83126 3.85367 3.87587 3.88811 3.89347 3.90171 3.90813 3.92070 3.93151 3.93326 3.95485 3.97216 3.97518 4.08474 4.23587 4.25393 4.38999 4.63695 4.65535 4.99176 4.99787 5.00929 5.01832 5.03087 5.04432 5.05746 5.10617 5.36352 5.38350 5.38537 5.39839 5.41990 5.46509 5.48489 5.56519 5.62181 5.63789 5.64880 5.66220 5.67343 5.69037 5.70642 5.75252 6.30893 6.31906 6.36712 6.40988 6.41657 6.43980 6.50069 6.58695 6.64048 14.54719 49.87248 49.89054 49.89396 49.90689 49.91244 49.93288 49.93751 49.98488 66.82932 66.83774 66.85048 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 0.910613 -0.379962 -0.424118 -0.407079 -0.892050 0.559942 0.608017 0.350289 0.305322 -0.903900 0.394162 -0.748160 0.428425 0.456158 0.338185 -0.775625 0.432549 -0.685779 0.399814 -0.657981 0.314230 0.370618 -0.703533 0.317450 0.402427 -0.645922 0.325337 0.310570 -0.00000 1.3386 -3.6253 0.4030 3.8855 -47.9735 -90.2117 -85.6495 -0.8365 3.9348 7.3461 26.6381 -15.6001 -11.0379 -0.8365 3.9348 7.3461 18.0137 -26.1252 18.1740 7.9720 -6.0395 1.0920 -5.3351 10.1143 -25.8114 -0.8809 -1572.6873 -1414.8844 -569.7446 -205.3670 50.5359 63.0547 71.6027 17.3710 1.1637 -476.3745 -476.1477 -368.9714 153.6695 22.8877 28.3891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-212 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5542043 RMSD=6.328e-09 PG=C01 [X(B1F3H16O8)] 0 0.2721713614 -1.6345297116 0.3426460178 0 0.8628216311 -2.8941942686 0.4172801826 0 -0.0931200834 -1.3588410935 -1.0096753518 0 -0.86697397 -1.5413303919 1.1456258248 0 1.2588649526 -0.6257175523 0.8273161379 0 2.2051486823 -0.680850035 0.4471153834 0 0.9616679094 0.3609675914 0.7399373202 0 -3.7030674947 1.9049466716 -1.2774388888 0 -2.0099471015 1.1282619125 2.113541937 0 0.6070800515 1.809499603 0.5253045647 0 0.3231038279 1.7925201059 -0.4206542279 0 3.643194509 -0.4602393663 -0.0960565562 0 3.7084812989 0.5151783057 0.0440716235 0 -0.2328045519 1.9454437404 1.0265296653 0 4.3005046537 -0.8557705539 0.4908877824 0 -2.9205475291 1.4626757882 -0.9257618567 0 -3.0664797576 0.4970840813 -1.0581287533 0 -1.9038370523 1.9472784311 1.6131222757 0 -2.3491173834 1.7765742992 0.7543468489 0 -0.3410269148 1.4188698314 -2.0155516417 0 -0.192264608 0.4640860198 -1.9450677388 0 -1.2788350965 1.5296529806 -1.7541871055 0 3.4059248322 2.2261003429 0.3762135889 0 3.5753315503 2.777552443 -0.3979481531 0 2.434678501 2.2256067028 0.4794446062 0 -2.97018184 -1.2501956227 -1.3124263859 0 -2.0132561219 -1.3915075407 -1.2285641495 0 -3.3512542089 -1.7155804939 -0.5566338917 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2722,-1.6345,.3426;.8628,-2.8942,.4173;-.0931,-1.3588,-1.0097;-.867,-1.5413,1.1456;1.2589,-.6257,.8273;2.2051,-.6808,.4471;.9617,.361,.7399;-3.7031,1.9049,-1.2774;-2.0099,1.1283,2.1135;.6071,1.8095,.5253;.3231,1.7925,-.4207;3.6432,-.4602,-.0961;3.7085,.5152,.0441;-.2328,1.9454,1.0265;4.3005,-.8558,.4909;-2.9205,1.4627,-.9258;-3.0665,.4971,-1.0581;-1.9038,1.9473,1.6131;-2.3491,1.7766,.7543;-.341,1.4189,-2.0156;-.1923,.4641,-1.9451;-1.2788,1.5297,-1.7542;3.4059,2.2261,.3762;3.5753,2.7776,-.3979;2.4347,2.2256,.4794;-2.9702,-1.2502,-1.3124;-2.0133,-1.3915,-1.2286;-3.3513,-1.7156,-.5566; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 930.2087659818 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) -0.0291428928 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393267 0.000000 1.427661 2.303766 0.000000 1.396823 2.313638 2.297276 0.000000 1.492036 2.339010 2.395803 2.336420 0.000000 2.157967 2.588750 2.804274 3.265927 1.021296 0.000000 2.148315 3.272607 2.670480 2.669691 1.034171 1.648446 0.000000 5.563730 6.837483 4.873985 5.078533 5.954413 6.675886 5.311632 0.000000 3.997143 5.225922 4.428814 3.061041 3.926315 4.880256 3.362443 3.868934 0.000000 3.465092 4.711880 3.589544 3.712909 2.538960 2.960030 1.506667 4.672940 3.136146 0.000000 3.511395 4.791526 3.232842 3.870927 2.877664 3.226868 1.950405 4.117861 3.508064 0.987810 0.000000 3.596556 3.730700 3.949966 4.801266 2.562231 1.552959 2.926406 7.807518 6.274047 3.841327 4.025331 0.000000 4.064310 4.456555 4.367437 5.135897 2.813492 1.962890 2.837780 7.655645 6.112201 3.394929 3.648062 0.987592 0.000000 3.679525 4.999368 3.883805 3.545976 2.979200 3.629980 2.004860 4.165650 2.237771 0.987478 1.557806 4.697965 4.306346 0.000000 4.105595 3.997281 4.669979 5.253714 3.068824 2.103100 3.562346 8.649029 6.811108 4.554803 4.864573 0.965922 1.558729 5.355801 0.000000 4.625472 5.924522 3.995290 4.187107 4.990206 5.722959 4.365766 0.965203 3.190359 3.830148 3.299273 6.889755 6.766266 3.356854 7.715289 0.000000 4.201492 5.396018 3.505378 3.721491 4.850175 5.607437 4.413337 1.560583 3.402079 4.210076 3.684265 6.845566 6.864056 3.804374 7.648668 0.985487 0.000000 4.379323 5.703008 4.592188 3.669336 4.152166 5.015017 3.389683 3.405050 0.965643 2.739897 3.019845 6.283868 6.000912 1.771001 6.900025 2.777494 3.254287 0.000000 4.321607 5.678578 4.246425 3.654906 4.335189 5.184078 3.600757 2.444957 1.543618 2.965240 2.919186 6.452466 6.228171 2.140416 7.156544 1.802174 2.331689 0.982298 0.000000 3.906451 5.096120 2.964612 4.362619 3.849921 4.117835 3.226281 3.476262 4.463089 2.739972 1.767592 4.805157 4.632194 3.089215 5.744566 2.800623 3.032234 3.986084 3.439872 0.000000 3.139032 4.239333 2.051305 3.745573 3.313542 3.575054 2.924286 3.853251 4.496378 2.924351 2.086667 4.357059 4.378939 3.320611 5.278340 3.078911 3.008133 4.217826 3.696144 0.968871 0.000000 4.100534 5.373303 3.209925 4.243758 4.213040 4.676558 3.550540 2.499007 3.956636 2.971712 2.100861 5.561964 5.397798 2.999908 6.469903 1.840107 2.178616 3.450190 2.738470 0.979831 1.533787 0.000000 4.972525 5.717209 5.197673 5.748321 3.598086 3.145990 3.096031 7.305852 5.792687 2.833605 3.213530 2.737838 1.768930 3.707025 3.211129 6.504015 6.851194 5.459053 5.784943 4.517943 4.630336 5.193325 0.000000 5.561098 6.339639 5.562508 6.385096 4.295292 3.814719 3.737098 7.383091 6.342167 3.255770 3.398204 3.252544 2.308993 4.150114 3.810110 6.648604 7.053370 5.895341 6.117911 4.449778 4.684067 5.192261 0.965466 0.000000 4.426715 5.356021 4.632009 5.053169 3.103804 2.915685 2.390501 6.392291 4.860981 1.874930 2.335913 3.000913 2.176623 2.737382 3.602267 5.588838 5.967802 4.492817 4.812682 3.818425 3.985228 4.389037 0.976717 1.541282 0.000000 3.660578 4.515145 2.894986 3.248117 4.780513 5.495834 4.718844 3.239331 4.279763 5.053295 4.571554 6.770549 7.039970 4.814152 7.501360 2.740738 1.768312 4.463157 3.717339 3.811922 3.325029 3.283803 7.455929 7.739688 6.671171 0.000000 2.784051 3.638502 1.932848 2.640679 3.939525 4.594331 3.974461 3.704654 4.185561 4.493180 4.031046 5.843395 6.163873 4.403487 6.565600 3.010188 2.169126 4.385732 3.752530 3.363617 2.696779 3.057586 6.710434 7.021631 5.982051 0.970932 0.000000 3.734232 4.482865 3.308768 3.016571 4.935212 5.740365 4.959279 3.708308 4.125092 5.409731 5.081945 7.121118 7.428122 5.063026 7.770842 3.228479 2.286587 4.496598 3.862395 4.584178 4.081410 4.032443 7.878231 8.257785 7.076965 0.965930 1.531911 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:-.2426,1.68,.3225;-.8143,2.9502,.2928;.3203,1.3808,-.9549;.7582,1.5782,1.2916;-1.3104,.6942,.6605;-2.1861,.7602,.1391;-1.0216,-.2984,.6298;3.8677,-1.9461,-.6325;1.6899,-1.0974,2.4506;-.6652,-1.7553,.4869;-.2394,-1.7553,-.4045;-3.5278,.5567,-.6159;-3.6318,-.4156,-.4775;.0854,-1.8988,1.1123;-4.2598,.9707,-.1408;3.0489,-1.4863,-.4096;3.2312,-.5251,-.5278;1.6465,-1.921,1.9482;2.2212,-1.7688,1.1662;.6679,-1.4135,-1.8824;.5278,-.4555,-1.8453;1.5524,-1.5365,-1.4792;-3.4154,-2.1269,-.0854;-3.4744,-2.6855,-.8707;-2.4716,-2.1414,.1656;3.2073,1.2201,-.8117;2.2516,1.3785,-.8771;3.4767,1.6888,-.0113; 0.6196466 0.4448672 0.3328741 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 4.32D-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= 674 674 674 674 674 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.560348936212 -936.579240543356 -0.018891607144 -936.598460492441 -0.019219949085 -936.598601836906 -0.000141344465 -936.598612640974 -0.000010804068 -936.598613525478 -0.000000884504 -936.598613558805 -0.000000033327 -936.598613568988 -0.000000010183 -936.598613569107 -0.000000000119 -936.598613569100 0.000000000007 -936.598613569 10 9.333731916997e+02 -4.080476134985e+03 1.280312753465e+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. PT2330S Fri May 5 11:27:01 2023 -24.65539 -24.64825 -24.64715 -19.16466 -19.13617 -19.13444 -19.13165 -19.13078 -19.13019 -19.12608 -19.12458 -6.86167 -1.20600 -1.16312 -1.16113 -1.06554 -1.03041 -1.02510 -1.02396 -1.01498 -1.01218 -1.00959 -0.99975 -0.59533 -0.57787 -0.54795 -0.54415 -0.54077 -0.53879 -0.53422 -0.53234 -0.52966 -0.52388 -0.50811 -0.49787 -0.44502 -0.43733 -0.42965 -0.42233 -0.41962 -0.41621 -0.40796 -0.40170 -0.39834 -0.39290 -0.39247 -0.38085 -0.37753 -0.36911 -0.34079 -0.33527 -0.33250 -0.33046 -0.32917 -0.32326 -0.32203 -0.00649 0.01493 0.02486 0.03021 0.05448 0.06384 0.06720 0.07778 0.09557 0.10153 0.11026 0.12004 0.12742 0.13196 0.13452 0.14002 0.14606 0.14949 0.15947 0.16675 0.16907 0.17541 0.17775 0.18128 0.19075 0.19438 0.19708 0.20184 0.21001 0.21569 0.22484 0.22815 0.23389 0.23636 0.23852 0.24188 0.25157 0.25368 0.25818 0.25994 0.26381 0.26938 0.27185 0.27585 0.27917 0.28328 0.28678 0.29267 0.29613 0.30379 0.31093 0.31585 0.32577 0.33593 0.34192 0.36138 0.36806 0.37944 0.38751 0.39944 0.40740 0.41871 0.42805 0.44015 0.44609 0.45315 0.46847 0.47664 0.48941 0.49410 0.49737 0.50746 0.51524 0.53010 0.53217 0.53979 0.54814 0.55268 0.55478 0.56103 0.56888 0.57233 0.57802 0.58566 0.59110 0.59772 0.61428 0.62737 0.63414 0.64910 0.65743 0.66198 0.67968 0.68410 0.69809 0.71000 0.72194 0.72790 0.73114 0.74295 0.75816 0.75890 0.76693 0.78039 0.79661 0.80579 0.81069 0.81689 0.82321 0.83673 0.84079 0.85154 0.85871 0.86863 0.88152 0.88518 0.89365 0.89912 0.91407 0.92006 0.93975 0.94540 0.94927 0.95956 0.96612 0.97121 0.97866 0.98063 0.98611 0.99856 1.00657 1.01294 1.01841 1.02460 1.03317 1.05011 1.05334 1.06156 1.06443 1.07610 1.08214 1.08706 1.09137 1.09384 1.10833 1.11247 1.12380 1.12673 1.12963 1.15398 1.15918 1.16252 1.17169 1.17585 1.18502 1.18665 1.20167 1.21663 1.22021 1.23420 1.25085 1.25295 1.26645 1.26946 1.27570 1.28854 1.29260 1.30506 1.31140 1.32182 1.33053 1.33474 1.33948 1.35023 1.35408 1.36233 1.36765 1.38071 1.38987 1.40168 1.41188 1.41764 1.41866 1.42539 1.43099 1.45117 1.46451 1.46813 1.48541 1.49286 1.51218 1.52054 1.52419 1.53432 1.53822 1.54509 1.55548 1.56243 1.58180 1.58438 1.60278 1.61157 1.62591 1.63735 1.64114 1.65092 1.66030 1.68344 1.69612 1.69751 1.70701 1.71392 1.74707 1.76057 1.78197 1.80646 1.82318 1.83374 1.85392 1.86771 1.88740 1.89511 1.91633 1.93376 1.98719 2.01130 2.01730 2.05483 2.05724 2.09959 2.12831 2.16178 2.16475 2.18216 2.19520 2.20819 2.21777 2.23858 2.26696 2.28595 2.30392 2.33346 2.36930 2.38992 2.47799 2.53417 2.57617 2.62222 2.64080 2.68443 2.71132 2.72237 2.72609 2.75089 2.76242 2.78122 2.78488 2.79634 2.81062 2.82380 2.83734 2.84609 2.87183 2.92285 2.97740 2.99261 3.01583 3.09278 3.10666 3.13560 3.14974 3.15150 3.17136 3.19989 3.20202 3.21383 3.23723 3.26200 3.28010 3.28462 3.30231 3.31679 3.32584 3.33278 3.34056 3.36059 3.37490 3.38245 3.39676 3.41579 3.42576 3.43307 3.44343 3.44931 3.46106 3.47544 3.48049 3.49020 3.49764 3.51573 3.52002 3.53435 3.54891 3.56858 3.57574 3.58559 3.61909 3.63246 3.65470 3.72540 3.76941 3.77975 3.79914 3.80505 3.83436 3.85569 3.93189 4.00421 4.01763 4.02515 4.03612 4.05727 4.08578 4.10039 4.11050 4.12726 4.14908 4.16484 4.18581 4.19262 4.20369 4.22531 4.24704 4.26175 4.29167 4.30504 4.31963 4.32979 4.33755 4.34655 4.37497 4.41079 4.43927 4.62286 4.62571 4.64124 4.64330 4.64729 4.64967 4.65696 4.66508 4.67493 4.67975 4.70305 4.71659 4.72983 4.76156 4.77297 4.78297 4.80209 4.80910 4.82706 4.83412 4.84103 4.86156 4.87018 4.89226 4.89948 4.91157 4.92986 4.97020 4.97867 4.99786 5.01556 5.02564 5.03392 5.04144 5.04412 5.05582 5.07174 5.11890 5.13117 5.14596 5.15998 5.17087 5.17858 5.18211 5.19124 5.21368 5.24282 5.25118 5.27172 5.27667 5.29859 5.30188 5.30268 5.30505 5.31872 5.32830 5.34588 5.35477 5.35801 5.36651 5.38005 5.38577 5.40125 5.40609 5.43102 5.43613 5.44126 5.45514 5.46307 5.46618 5.47229 5.50832 5.55022 5.56453 5.57788 5.58862 5.59095 5.59856 5.60270 5.61275 5.62020 5.64425 5.64994 5.67373 5.70630 5.71834 5.72921 5.74490 5.75058 5.76988 5.79143 5.79885 5.80867 5.83756 5.86097 5.88745 5.92585 5.94364 5.96131 6.10204 6.36769 6.48209 6.48487 6.50273 6.52221 6.62225 6.63989 6.64652 6.64735 6.65612 6.69304 6.69682 6.71585 6.74034 6.76954 6.79118 6.86163 6.91343 6.91857 6.94488 6.95167 6.95459 6.95907 6.98481 6.99358 7.00381 7.00814 7.01315 7.02311 7.04879 7.06600 7.07975 7.08690 7.10829 7.13943 7.15770 7.17252 7.22577 7.34771 7.37817 7.39436 7.43831 7.45355 7.65591 8.02499 8.05521 14.36346 14.36905 14.37457 14.38059 14.38383 14.38673 14.39114 14.39521 14.39793 14.40327 14.40669 14.42360 14.43286 14.43937 14.44285 14.45021 14.45577 14.46719 14.47009 14.47766 14.49641 14.51156 14.56045 14.59386 14.66591 14.66680 14.67359 14.68253 14.68557 14.69608 14.71111 14.77157 14.96214 15.04479 15.06075 15.06684 15.07309 15.08212 15.08448 15.09286 15.99074 19.32912 19.33920 19.34895 19.36571 19.37289 19.37788 19.38747 19.43701 19.45046 19.46158 19.48361 19.52618 19.57262 19.61557 19.63785 50.01193 50.01837 50.02732 50.03191 50.05263 50.07350 50.10423 50.12478 66.98181 67.07172 67.08327 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 1.292658 -0.487230 -0.442638 -0.470562 -1.226424 0.693831 0.739293 0.310373 0.285582 -0.900136 0.429945 -0.856667 0.517497 0.438023 0.308496 -0.778688 0.490090 -0.734996 0.453471 -0.742317 0.323032 0.406998 -0.742569 0.288436 0.443940 -0.694447 0.361094 0.293916 -0.00000 1.1789 -3.7826 0.3278 3.9756 -47.5807 -89.1878 -84.6119 -0.9184 3.7308 6.9475 26.2128 -15.3943 -10.8184 -0.9184 3.7308 6.9475 16.5753 -27.6717 17.6250 8.0351 -6.3860 0.2820 -5.4127 9.0746 -25.0757 -0.7600 -1562.4375 -1407.1685 -563.9310 -197.5611 44.3008 58.9937 68.5591 17.6442 0.3940 -471.5251 -472.3634 -363.0245 148.8675 22.9716 27.7420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-212 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF68water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5986136 RMSD=2.338e-09 Dipole=-0.5029177,1.4806001,0.0371541 Quadrupole=19.6690766,-11.5662729,-8.1028037,0.6585695,1.6077157,-5.1395483 PG=C01 [X(B1F3H16O8)] 0 0.2721713614 -1.6345297116 0.3426460178 0 0.8628216311 -2.8941942686 0.4172801826 0 -0.0931200834 -1.3588410935 -1.0096753518 0 -0.86697397 -1.5413303919 1.1456258248 0 1.2588649526 -0.6257175523 0.8273161379 0 2.2051486823 -0.680850035 0.4471153834 0 0.9616679094 0.3609675914 0.7399373202 0 -3.7030674947 1.9049466716 -1.2774388888 0 -2.0099471015 1.1282619125 2.113541937 0 0.6070800515 1.809499603 0.5253045647 0 0.3231038279 1.7925201059 -0.4206542279 0 3.643194509 -0.4602393663 -0.0960565562 0 3.7084812989 0.5151783057 0.0440716235 0 -0.2328045519 1.9454437404 1.0265296653 0 4.3005046537 -0.8557705539 0.4908877824 0 -2.9205475291 1.4626757882 -0.9257618567 0 -3.0664797576 0.4970840813 -1.0581287533 0 -1.9038370523 1.9472784311 1.6131222757 0 -2.3491173834 1.7765742992 0.7543468489 0 -0.3410269148 1.4188698314 -2.0155516417 0 -0.192264608 0.4640860198 -1.9450677388 0 -1.2788350965 1.5296529806 -1.7541871055 0 3.4059248322 2.2261003429 0.3762135889 0 3.5753315503 2.777552443 -0.3979481531 0 2.434678501 2.2256067028 0.4794446062 0 -2.97018184 -1.2501956227 -1.3124263859 0 -2.0132561219 -1.3915075407 -1.2285641495 0 -3.3512542089 -1.7155804939 -0.5566338917