Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF76 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2308,1.5681,-.7869;1.4171,1.7413,.2195;1.9291,.8914,-1.1521;.7836,2.3269,2.017;-.7414,2.8215,2.5435;-.9464,3.6305,2.0629;-1.0012,.3277,-.9242;.322,1.1124,-.8498;-1.2884,2.1454,2.1191;-1.6576,.8038,-1.4449;1.6442,1.9956,1.6534;1.7669,1.1298,2.0598;.55,-3.3581,-.1623;.2275,-2.6147,.3626;-.2402,-3.8767,-.3437;2.8385,-.1375,-1.6913;3.2395,.2128,-2.4945;2.2084,-.844,-1.998;.9949,-1.9008,-2.4367;.2321,-1.3117,-2.4281;.8575,-2.4751,-1.651;-1.5465,-.2392,.2956;-2.5393,-1.1893,.0415;-.4864,-.849,.9927;-2.1179,.7627,1.1206; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071912/Gau-8368.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071912/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF76 #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 7H2O-BF3/ CONF76 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 4 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 12 14 15 21 17 18 19 20 21 23 24 25 1.0381 1.0388 1.0185 1.4738 1.4753 1.6874 0.9913 0.963 0.9677 1.5402 0.9637 1.4514 0.9643 0.9655 0.9625 1.758 0.9637 0.9951 1.6679 0.9638 0.9828 1.3976 1.4076 1.4181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 6 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 6 9 9 10 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 109.1954 107.1381 106.6541 106.4352 99.742 104.3486 111.0766 118.7616 113.0277 106.3126 105.941 104.8321 104.065 97.5896 104.7591 107.909 102.5593 105.3445 100.728 105.1697 103.8472 112.3096 107.6041 111.3707 109.2984 107.4511 108.7493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 16 13 1 1 5 1 16 13 2 3 4 8 18 21 2 3 4 8 18 21 11 16 11 7 19 19 11 16 11 7 19 19 13 14 7 4 5 2 13 14 7 4 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7229 175.5771 180.4206 173.0551 174.799 181.5665 177.2929 180.1838 184.3745 177.283 182.5875 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 23 24 25 23 24 25 18 20 18 20 20 21 20 21 120.8052 -13.891 -123.489 101.8148 -157.8447 -46.8715 -42.6771 68.296 -129.215 120.3754 116.0984 5.6888 -61.729 -172.5816 45.9368 -64.9158 -164.854 -44.5244 74.5719 62.377 -177.2934 -58.1971 64.8729 -39.1421 171.1043 67.0893 17.183 -89.6026 -94.4153 158.7992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 790.1043531484 25 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= 326 RedAO= T EigKep= 1.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 36 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00244 0.00273 0.00432 0.00587 0.00853 0.01140 0.01279 0.01751 0.01948 0.02402 0.02532 0.02826 0.03007 0.03068 0.03256 0.03641 0.04151 0.04322 0.04755 0.05442 0.06162 0.06369 0.06647 0.07174 0.07261 0.07409 0.08066 0.08332 0.08717 0.09494 0.10341 0.11344 0.11795 0.12166 0.12549 0.12720 0.13605 0.13964 0.14799 0.16004 0.16443 0.16717 0.19454 0.24847 0.25383 0.26183 0.30727 0.38650 0.39627 0.41314 0.42114 0.43638 0.44892 0.47603 0.49143 0.49717 0.51133 0.53571 0.54156 0.54660 0.54706 0.55010 0.55169 0.56401 0.58871 0.94462 2.35910 3.94550 -7.92795454e-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 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 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 1.94949 1.93723 1.91946 2.86271 2.91763 3.27245 1.87014 1.82461 1.83941 2.97266 1.82452 2.74591 1.82612 1.83728 1.82450 3.49144 1.82519 1.87347 3.28297 1.84586 1.85124 2.66310 2.68794 2.70454 1.90792 1.87997 1.85205 1.93350 1.80649 1.83415 1.97395 2.05127 1.96287 1.85645 1.89715 1.84158 1.82817 1.60992 1.93456 1.94129 1.73147 1.84911 1.71261 1.83731 1.79972 1.95720 1.87981 1.94518 1.90762 1.88588 1.88680 3.15828 3.03740 3.07027 3.16833 2.92004 2.93006 3.16953 3.06756 3.11033 3.24141 3.08937 3.25688 2.26384 -0.10097 -2.00203 1.91634 -2.60286 -0.62779 -0.59192 1.38315 -2.36213 1.99766 1.92687 0.00348 -1.42458 2.85747 0.51939 -1.48175 -2.84362 -0.74411 1.32271 1.10139 -3.08229 -1.01546 1.47519 -0.26233 -2.97602 1.56964 0.11291 -1.71320 -1.86303 2.59405 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00008 -0.00006 0.00013 0.00050 -0.00007 -0.00001 -0.00003 -0.00020 0.00000 0.00015 0.00002 -0.00006 -0.00004 -0.00011 0.00000 -0.00003 -0.00029 -0.00005 -0.00001 -0.00009 0.00006 -0.00005 -0.00000 0.00006 -0.00004 0.00012 0.00036 0.00008 0.00004 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00031 -0.00027 0.00019 0.00012 0.00024 0.00012 -0.00003 0.00009 0.00006 0.00002 -0.00010 -0.00001 0.00002 0.00001 0.00006 -0.00012 -0.00024 -0.00032 0.00001 0.00018 0.00003 -0.00025 -0.00017 0.00023 0.00010 0.00001 -0.00032 -0.00003 -0.00003 -0.00005 -0.00005 -0.00006 -0.00007 -0.00011 -0.00013 0.00029 0.00004 0.00030 0.00005 -0.00058 -0.00040 -0.00028 -0.00011 -0.00005 -0.00008 -0.00007 -0.00006 -0.00008 -0.00007 -0.00066 -0.00068 -0.00039 -0.00042 0.00009 0.00001 -0.00021 -0.00029 0.00005 0.00006 0.00002 -0.00008 -0.00009 -0.00008 0.00002 0.00001 0.00002 -0.00013 0.00000 -0.00006 -0.00000 0.00002 0.00001 -0.00032 -0.00000 0.00006 -0.00019 0.00001 0.00003 0.00008 0.00002 0.00003 0.00000 -0.00000 0.00004 0.00013 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00007 -0.00000 -0.00002 -0.00009 0.00015 0.00014 0.00003 -0.00017 -0.00001 0.00005 0.00007 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00012 0.00012 0.00000 0.00004 0.00002 -0.00006 0.00012 -0.00027 0.00001 -0.00015 0.00008 -0.00015 -0.00016 -0.00013 -0.00014 0.00016 0.00010 0.00020 0.00014 -0.00007 -0.00001 -0.00013 -0.00006 0.00012 0.00009 0.00014 0.00011 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00020 -0.00026 -0.00024 -0.00029 -0.00003 -0.00004 0.00003 0.00003 0.00006 -0.00001 0.00010 -0.00014 0.00004 0.00041 -0.00005 -0.00000 -0.00001 -0.00033 0.00000 0.00009 0.00001 -0.00004 -0.00003 -0.00043 0.00000 0.00003 -0.00047 -0.00004 0.00002 -0.00000 0.00008 -0.00002 -0.00000 0.00006 -0.00000 0.00025 0.00034 0.00007 0.00001 0.00000 -0.00003 -0.00010 -0.00004 -0.00002 0.00022 -0.00012 0.00033 0.00015 0.00008 0.00011 0.00002 0.00016 0.00004 0.00000 -0.00009 0.00002 0.00001 0.00001 0.00005 -0.00014 -0.00011 -0.00020 0.00001 0.00023 0.00005 -0.00030 -0.00005 -0.00004 0.00011 -0.00014 -0.00024 -0.00018 -0.00019 -0.00018 -0.00019 0.00011 0.00003 0.00009 0.00001 0.00022 0.00003 0.00018 -0.00001 -0.00045 -0.00031 -0.00014 0.00000 -0.00004 -0.00008 -0.00007 -0.00003 -0.00007 -0.00006 -0.00086 -0.00094 -0.00063 -0.00071 0.00006 -0.00003 -0.00017 -0.00027 1.94954 1.93722 1.91956 2.86257 2.91767 3.27287 1.87010 1.82460 1.83940 2.97233 1.82452 2.74600 1.82613 1.83724 1.82447 3.49101 1.82519 1.87351 3.28249 1.84582 1.85127 2.66309 2.68802 2.70452 1.90792 1.88004 1.85205 1.93375 1.80683 1.83422 1.97397 2.05127 1.96284 1.85634 1.89711 1.84156 1.82839 1.60980 1.93489 1.94144 1.73155 1.84922 1.71264 1.83747 1.79976 1.95720 1.87973 1.94519 1.90763 1.88590 1.88685 3.15814 3.03729 3.07008 3.16834 2.92027 2.93011 3.16923 3.06752 3.11029 3.24153 3.08923 3.25664 2.26367 -0.10116 -2.00221 1.91615 -2.60275 -0.62776 -0.59183 1.38316 -2.36192 1.99769 1.92705 0.00347 -1.42503 2.85716 0.51925 -1.48174 -2.84365 -0.74419 1.32265 1.10136 -3.08236 -1.01552 1.47433 -0.26327 -2.97665 1.56893 0.11297 -1.71323 -1.86320 2.59378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.001042 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.788506e-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 1 1 1 2 3 4 4 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 12 14 15 21 17 18 19 20 21 23 24 25 1.0316 1.0251 1.0157 1.5149 1.5439 1.7317 0.9896 0.9655 0.9734 1.5731 0.9655 1.4531 0.9663 0.9722 0.9655 1.8476 0.9658 0.9914 1.7373 0.9768 0.9796 1.4092 1.4224 1.4312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 6 9 9 10 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 109.3159 107.7146 106.1149 110.7814 103.5041 105.0892 113.0992 117.5288 112.4641 106.3665 108.6989 105.5146 104.7466 92.2415 110.8422 111.2278 99.2058 105.9465 98.1255 105.2703 103.1164 112.1391 107.7053 111.4504 109.2984 108.0531 108.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 1 16 13 1 1 5 1 16 2 3 4 8 18 21 2 3 4 8 18 11 16 11 7 19 19 11 16 11 7 19 13 14 7 4 5 2 13 14 7 4 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.0304 175.9138 181.5319 167.3059 167.88 181.6008 175.7585 178.2089 185.7191 177.0077 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 23 24 25 23 24 25 18 20 18 20 20 21 20 129.7085 -5.7854 -114.7081 109.798 -149.1329 -35.9697 -33.9145 79.2487 -135.3403 114.4573 110.4016 0.1992 -81.6224 163.7208 29.759 -84.8977 -162.9273 -42.6345 75.7859 63.105 -176.6022 -58.1817 84.5224 -15.0305 -170.5135 89.9336 6.4692 -98.1589 -106.7436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0242185545 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2307,1.5681,-.7869;1.4172,1.7413,.2195;1.9291,.8914,-1.1521;.7836,2.3269,2.017;-.7414,2.8215,2.5435;-.9464,3.6305,2.063;-1.0012,.3277,-.9242;.322,1.1124,-.8498;-1.2884,2.1454,2.1191;-1.6576,.8038,-1.4449;1.6442,1.9956,1.6534;1.7669,1.1298,2.0598;.55,-3.3581,-.1623;.2275,-2.6147,.3626;-.2402,-3.8767,-.3437;2.8385,-.1375,-1.6913;3.2395,.2128,-2.4945;2.2084,-.844,-1.998;.9949,-1.9008,-2.4367;.2321,-1.3117,-2.4281;.8575,-2.4751,-1.651;-1.5465,-.2392,.2956;-2.5393,-1.1893,.0414;-.4864,-.849,.9927;-2.1179,.7627,1.1206; 0.000000 1.038088 0.000000 1.038755 1.692845 0.000000 2.939019 1.993857 3.662846 0.000000 4.068428 3.350720 4.951232 1.687443 0.000000 4.137035 3.543146 5.109578 2.166638 0.962986 0.000000 2.557139 3.025632 2.992711 3.979053 4.279175 4.453555 0.000000 1.018546 1.654753 1.650119 3.147514 3.945455 4.053884 1.540161 0.000000 3.889039 3.330472 4.756692 2.082452 0.967730 1.525037 3.556422 3.532035 0.000000 3.059338 3.619816 3.599674 4.501573 4.562670 4.560807 0.963664 2.090030 3.826036 0.000000 2.511707 1.473831 3.028414 0.991258 2.676838 3.090573 4.052586 2.965464 2.973113 4.682008 0.000000 2.929704 1.970458 3.224807 1.549786 3.063935 3.689931 4.148426 3.248600 3.220232 4.910797 0.964295 0.000000 5.012152 5.186668 4.576080 6.092934 6.868591 7.485444 4.070895 4.528789 6.234845 4.882634 5.758166 5.153624 0.000000 4.452442 4.517777 4.181288 5.240799 5.936981 6.578113 3.438512 3.920456 5.295425 4.301943 4.992809 4.389918 0.965543 0.000000 5.657473 5.884387 5.300497 6.716121 7.311202 7.915100 4.312034 5.046139 6.590119 5.012893 6.482556 5.905100 0.962454 1.519956 0.000000 2.512403 3.033372 1.475304 4.903866 6.285338 6.528250 3.943118 2.933095 6.063220 4.600176 4.142897 4.101801 4.236400 4.143957 5.027558 0.000000 2.964444 3.608765 1.994912 5.554748 6.930722 7.069162 4.523535 3.467831 6.747059 5.043018 4.788394 4.873501 5.042218 5.022981 5.784377 0.963715 0.000000 2.870699 3.496718 1.950707 5.310866 6.539320 6.816531 3.581509 2.950253 6.173717 4.238700 4.659871 4.533899 3.527141 3.554142 4.234388 0.995117 1.557741 0.000000 3.848528 4.527537 3.212411 6.144447 7.079410 7.389937 3.352412 3.471373 6.507004 3.915924 5.686166 5.477106 2.737601 2.989113 3.132208 2.657744 3.083620 1.667852 0.000000 3.461833 4.211268 3.059694 5.770860 6.538211 6.781132 2.543729 2.894009 5.911071 3.002168 5.439725 5.334528 3.069609 3.079901 3.338760 2.952089 3.372344 2.075866 0.963848 0.000000 4.151342 4.646466 3.568006 6.043114 6.942968 7.370603 3.440768 3.714638 6.337803 4.137552 5.614706 5.252796 1.757993 2.114519 2.208833 3.064307 3.689156 2.146059 0.982826 1.532445 0.000000 3.485849 3.565238 3.931145 3.870034 3.881870 4.296236 1.451412 2.574858 3.012931 2.032117 4.125269 3.995579 3.785893 2.965574 3.917521 4.815205 5.558283 4.441322 4.084784 3.425248 3.816808 0.000000 4.743762 4.926842 5.071598 5.225765 5.057648 5.463930 2.366394 3.778826 4.123321 2.638063 5.499425 5.291064 3.780087 3.128874 3.557548 5.747142 6.464643 5.178712 4.374738 3.714085 4.007011 1.397565 0.000000 3.458037 3.306159 3.669331 3.570512 3.992847 4.628470 2.307354 2.809822 3.298217 3.169383 3.614918 3.183029 2.950254 2.006086 3.318679 4.331840 5.212505 4.025664 3.880885 3.525886 3.382222 1.407650 2.288010 0.000000 3.937108 3.777046 4.643300 3.415959 2.856209 3.237962 2.370132 3.155642 1.896505 2.606837 3.994600 4.013508 5.073956 4.181180 5.214811 5.769165 6.486388 5.569912 5.425750 4.734896 5.197936 1.418067 2.269974 2.296873 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2527,1.9671,-.8417;-.9297,2.0526,-.0594;.6836,2.2805,-.5188;-2.6467,1.5213,.8039;-3.8093,.3878,.3448;-4.1736,.6947,-.4921;.0295,-.5313,-1.3074;-.1695,.9757,-1.0596;-3.2318,-.3489,.0992;-.2103,-.7688,-2.21;-1.9122,2.1455,1.0353;-1.4875,1.7518,1.8064;2.7495,-1.178,1.6517;1.7867,-1.1636,1.5798;2.9878,-2.0814,1.4203;2.0491,2.6247,-.0791;2.4069,3.2689,-.7002;2.5512,1.7835,-.2538;3.2043,.2914,-.6129;2.5277,-.064,-1.2;3.1041,-.2378,.2092;-.4682,-1.4729,-.3213;.0651,-2.7532,-.4936;-.1098,-.9869,.9503;-1.8802,-1.5885,-.3838; 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0.000000 1.031623 0.000000 1.025139 1.677732 0.000000 2.971489 2.029563 3.669412 0.000000 4.119607 3.408482 4.965223 1.731708 0.000000 4.409010 3.773574 5.343492 2.262204 0.965540 0.000000 2.585905 3.066146 2.987907 4.025539 4.271400 4.679113 0.000000 1.015737 1.653374 1.631156 3.166719 3.955397 4.297395 1.573066 0.000000 3.896187 3.374760 4.741708 2.175660 0.973374 1.539169 3.512019 3.501806 0.000000 3.114974 3.711385 3.586347 4.660809 4.710962 4.960411 0.965492 2.144394 3.905078 0.000000 2.546186 1.514882 3.058571 0.989637 2.719437 3.188421 4.143012 3.008735 3.074927 4.843577 0.000000 3.007544 2.041401 3.275314 1.557178 3.138378 3.796743 4.372745 3.387907 3.444853 5.190594 0.966342 0.000000 4.931809 4.976321 4.583060 5.601745 6.226477 7.066806 3.993359 4.459356 5.702316 4.809174 5.433007 4.878163 0.000000 4.381834 4.339014 4.217831 4.778006 5.286730 6.129459 3.340239 3.845070 4.743424 4.199469 4.722455 4.224008 0.972247 0.000000 5.717786 5.793684 5.426293 6.310462 6.737659 7.580200 4.415631 5.137515 6.137823 5.132521 6.240912 5.703230 0.965482 1.534697 0.000000 2.564071 3.083646 1.543946 4.946156 6.313394 6.787585 3.904204 2.943966 6.066537 4.522980 4.231633 4.168441 4.305299 4.275753 5.167451 0.000000 3.067399 3.719964 2.096782 5.678991 7.047394 7.437318 4.477014 3.503306 6.803276 4.948145 4.944067 4.980574 5.129851 5.157108 5.947113 0.965847 0.000000 2.848884 3.452162 1.963772 5.224619 6.409313 6.935229 3.439647 2.879905 6.023989 4.052818 4.645489 4.532159 3.628268 3.677978 4.411640 0.991400 1.562652 0.000000 3.671579 4.288265 3.145406 5.762901 6.560820 7.140355 2.866698 3.185324 5.955359 3.392296 5.443555 5.297438 2.808846 2.932551 3.304432 2.712347 3.185139 1.737271 0.000000 3.129872 3.771421 2.862573 5.163667 5.808601 6.337464 1.905022 2.448597 5.147145 2.425917 4.966675 4.941780 3.050816 2.860891 3.520905 2.940180 3.461556 2.109957 0.976785 0.000000 4.055575 4.469309 3.559022 5.691988 6.457612 7.140796 3.156395 3.562492 5.866484 3.830065 5.406050 5.103107 1.847591 2.121172 2.369619 3.114656 3.758029 2.207774 0.979636 1.532349 0.000000 3.502696 3.591029 3.961124 3.833190 3.687599 4.264534 1.453073 2.588226 2.820552 2.028726 4.192152 4.259833 3.660028 2.812794 3.927124 4.848365 5.577232 4.368816 3.622868 2.786365 3.522632 0.000000 4.765528 4.946263 5.085352 5.181138 4.866856 5.443084 2.375041 3.805510 3.953540 2.642592 5.549894 5.515969 3.633914 2.959109 3.544242 5.720274 6.414272 5.051503 3.854497 3.144444 3.642636 1.409250 0.000000 3.439954 3.239135 3.723450 3.289138 3.511702 4.312507 2.322021 2.797695 2.891533 3.182609 3.519218 3.293746 2.824768 1.868804 3.280437 4.448379 5.322345 4.064852 3.594744 3.015417 3.210427 1.422398 2.309575 0.000000 3.980327 3.880897 4.702723 3.540131 2.795671 3.214258 2.383423 3.180681 1.824827 2.611124 4.189464 4.442306 4.948924 4.030765 5.195093 5.857581 6.559077 5.533748 4.983032 4.095879 4.932982 1.431180 2.298766 2.310148 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0031,2.0306,-.9179;-.6511,2.1828,-.1349;.9533,2.2709,-.6175;-2.3645,1.7235,.8513;-3.5521,.5117,.5051;-4.17,.8204,-.1695;.1569,-.5146,-1.3483;.015,1.0356,-1.1217;-3.0381,-.1937,.0741;.031,-.7758,-2.2692;-1.6487,2.3936,.9855;-1.2281,2.1583,1.8231;2.2244,-1.2844,1.9803;1.2919,-1.2298,1.7107;2.4077,-2.2304,2.041;2.4216,2.4397,-.1709;2.9229,2.9641,-.8085;2.7304,1.5045,-.2847;2.8867,-.2085,-.5283;2.0084,-.3725,-.923;2.8068,-.6044,.3642;-.5347,-1.3948,-.422;-.0418,-2.714,-.4744;-.3488,-.8753,.8891;-1.9402,-1.4356,-.689; 0.7020819 0.5743112 0.4074959 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.79D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 5.52196791e-03 1.80275180e+00 -1.75692383e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001156023 0.000977935 -0.000482496 -0.000356857 -0.000160933 -0.002663097 -0.001787643 0.002019333 0.001375506 0.000091426 0.000326717 0.000330486 0.001037696 0.000570451 0.002441793 -0.000549678 0.003470285 -0.000766793 0.001288175 -0.000487688 -0.003193696 -0.000430469 -0.001033473 0.000396817 -0.002956662 -0.004366608 -0.002357996 -0.001413010 0.000015715 0.000125320 0.001175796 0.001024216 0.001683593 0.001263310 -0.001951984 0.001338719 0.003115853 -0.001337526 -0.000977358 -0.001896400 0.005286271 0.003140672 -0.002696748 -0.002888121 -0.000563524 0.001726512 -0.001244392 0.000490791 0.002153898 0.000674084 -0.002004703 -0.000006509 -0.000325833 -0.000045099 0.001595474 -0.001294594 -0.002067670 -0.003297725 0.002734933 0.000225705 0.000072641 -0.001325545 0.001229661 0.002847249 0.003575694 -0.005468944 -0.006998311 -0.007563496 -0.003060579 0.007575832 -0.004190370 0.004234594 -0.002709873 0.007494928 0.006638300 0.007575832 0.002784694 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.073214622838 -860.073214953810 -0.000000330972 -860.073214952648 0.000000001162 -860.073214958705 -0.000000006057 -860.073214958770 -0.000000000065 -860.073214959 5 8.572725064312e+02 -3.638286053871e+03 1.121523672811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT15280.900S Tue Apr 25 15:31:10 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.780207 0.553381 0.550858 0.451212 -0.667914 0.318753 -0.813744 0.493051 0.344429 0.329343 -0.733511 0.313239 -0.655270 0.327675 0.314525 -0.782191 0.338121 0.458477 -0.718988 0.326316 0.418548 0.989076 -0.446188 -0.456865 -0.472127 -0.00000 -24.64814 -24.64657 -24.63932 -19.17519 -19.13719 -19.13517 -19.13349 -19.13117 -19.13037 -19.11813 -6.85794 -1.19975 -1.15801 -1.15288 -1.07995 -1.03025 -1.02472 -1.01956 -1.01671 -1.01437 -0.99970 -0.58096 -0.57632 -0.57336 -0.54572 -0.54278 -0.54078 -0.53971 -0.52805 -0.52183 -0.50143 -0.49687 -0.44740 -0.43106 -0.42618 -0.42271 -0.41607 -0.40945 -0.40272 -0.39920 -0.39610 -0.38665 -0.38371 -0.37112 -0.36385 -0.34265 -0.33556 -0.33075 -0.32933 -0.32617 -0.32032 -0.00628 0.01932 0.02482 0.02816 0.06002 0.06859 0.08240 0.09540 0.09733 0.11244 0.12218 0.12674 0.13400 0.13866 0.14220 0.15239 0.15328 0.16447 0.16698 0.17592 0.17903 0.18347 0.19254 0.19570 0.19750 0.20592 0.21693 0.22274 0.23244 0.23878 0.24364 0.24985 0.25566 0.25916 0.26133 0.26730 0.27189 0.27338 0.28015 0.28544 0.29158 0.30126 0.30303 0.30873 0.31324 0.31883 0.32652 0.33450 0.34067 0.36082 0.36816 0.37918 0.38731 0.40551 0.41639 0.43702 0.44409 0.47382 0.48123 0.49133 0.50029 0.50177 0.51284 0.52162 0.52747 0.53268 0.55262 0.56008 0.56996 0.58271 0.58865 0.61122 0.61491 0.62586 0.62893 0.65753 0.66984 0.68419 0.70923 0.77943 0.92901 0.94598 0.95950 0.96438 0.96544 0.97889 0.98051 0.99124 1.00613 1.01108 1.01568 1.02408 1.03911 1.04789 1.06448 1.07849 1.08316 1.10122 1.11155 1.12032 1.13027 1.14789 1.18819 1.20541 1.21526 1.23900 1.25539 1.26972 1.27177 1.28451 1.31113 1.33157 1.33603 1.34487 1.35271 1.35809 1.37444 1.38173 1.38473 1.39412 1.39794 1.40675 1.42269 1.43015 1.44036 1.46034 1.46375 1.47751 1.49558 1.51782 1.52716 1.53646 1.55510 1.56152 1.59450 1.61011 1.61672 1.62822 1.65009 1.66520 1.67011 1.71478 1.71778 1.73571 1.77075 1.79909 1.81738 1.87208 1.89934 1.94870 1.98489 2.00858 2.01557 2.02663 2.03854 2.06490 2.09912 2.12210 2.19943 2.22699 2.24998 2.27004 2.27697 2.30034 2.35602 2.37883 2.38247 2.42724 2.44713 2.48784 2.58588 2.59485 2.61774 2.63230 2.68133 2.68638 2.71241 2.71804 2.74319 2.76169 2.78381 2.81207 2.83935 2.86600 3.07752 3.08924 3.08989 3.10516 3.11451 3.11548 3.13672 3.15045 3.15878 3.16699 3.17406 3.19651 3.21534 3.27899 3.28925 3.29938 3.31291 3.32112 3.33325 3.36600 3.50261 3.51645 3.66264 3.67419 3.71384 3.72662 3.74696 3.78260 3.80321 3.81984 3.82229 3.83633 3.84825 3.85945 3.87675 3.88719 3.88981 3.90068 3.90637 3.91584 3.93142 3.94166 3.96262 3.97009 4.09675 4.22227 4.24106 4.36416 4.64342 4.66019 4.96689 4.98826 4.99334 5.01070 5.03415 5.08108 5.15724 5.32080 5.36158 5.37499 5.38686 5.40189 5.46389 5.56050 5.63182 5.63505 5.64176 5.65397 5.72508 5.74530 5.77081 6.32990 6.33771 6.35852 6.40600 6.42185 6.45209 6.54051 6.61579 6.65369 14.54898 49.86052 49.87539 49.88304 49.90594 49.92462 49.94144 49.97183 66.83145 66.83961 66.86362 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.726150 0.553170 0.527636 0.438032 -0.693233 0.325113 -0.795409 0.484196 0.347413 0.337874 -0.717932 0.310297 -0.667585 0.318858 0.316935 -0.759932 0.339230 0.429743 -0.757269 0.372451 0.393088 0.931456 -0.434612 -0.432678 -0.440695 -0.00000 -5.42666903e-02 2.00114261e+00 -1.41788646e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1379 5.0864 -3.6039 6.2353 -71.3230 -73.1454 -63.0471 -1.4149 1.2616 -7.5183 -2.1512 -3.9735 6.1247 -1.4149 1.2616 -7.5183 -49.6145 12.9853 -21.7491 43.9415 25.9517 -32.7908 -5.1771 -2.4592 5.5563 -20.1575 -1539.7826 -1253.0841 -415.9202 -5.7211 104.2216 54.4687 -106.8292 -32.2552 28.3813 -389.7127 -381.2752 -232.1070 -97.6931 -9.9481 -3.3728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.073215 7.975E-9 1.492E-5 -5.6541026,4.16251,1.4915926,-0.7767016,-0.8484223,-4.7071863 C01 [X(B1F3H14O7)] 1.083907 1.8632339 -1.171078 0.000022442 0.000002585 -0.000006592 -0.000006233 0.000012809 0.000025275 0.000006577 -0.000007916 0.000001167 -0.000000093 -0.000004307 0.000001564 0.000000374 -0.000001342 0.000000493 -0.000007912 0.000000803 0.000008576 0.000035110 0.000010139 0.000002874 -0.000056658 -0.000018234 -0.000008077 -0.000013957 -0.000013446 -0.000002464 0.000001559 0.000000837 -0.000001501 0.000003968 0.000005999 0.000001374 0.000000742 -0.000011979 0.000003615 -0.000037404 -0.000000266 -0.000010996 0.000023891 -0.000000263 -0.000012597 0.000018177 -0.000007522 -0.000002744 0.000007006 0.000024023 0.000002227 0.000014849 0.000005812 -0.000003587 -0.000027082 -0.000007926 0.000002106 0.000003247 0.000026890 0.000006181 0.000012748 -0.000007518 -0.000012892 0.000003524 -0.000001494 0.000011482 0.000008099 0.000025108 -0.000013971 -0.000027166 -0.000031913 -0.000011431 0.000025035 -0.000008178 0.000011369 -0.000010844 0.000007304 0.000008548 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3056,1.6068,-.8478;1.4905,1.7198,.1608;1.9914,.9583,-1.2477;.838,2.0907,2.0465;-.7669,2.3853,2.6264;-1.0155,3.3086,2.4922;-.9261,.3277,-1.1133;.4005,1.1568,-.9475;-1.3271,1.8801,2.0113;-1.5574,.7398,-1.7164;1.7256,1.9182,1.6441;2.0239,1.0818,2.0251;.55,-3.1667,.1345;.1289,-2.3836,.5278;-.1433,-3.8386,.1224;2.8754,-.146,-1.8663;3.2529,.1389,-2.7085;2.1704,-.8052,-2.093;.7071,-1.7245,-2.2707;.0751,-1.0331,-1.9937;.7003,-2.3475,-1.5147;-1.5588,-.1756,.094;-2.4885,-1.1985,-.1804;-.5345,-.6856,.9389;-2.2408,.8656,.8005; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF76 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3056,1.6068,-.8478;1.4905,1.7198,.1608;1.9914,.9583,-1.2477;.838,2.0907,2.0465;-.7669,2.3853,2.6264;-1.0155,3.3086,2.4922;-.9261,.3277,-1.1133;.4005,1.1568,-.9475;-1.3271,1.8801,2.0113;-1.5574,.7398,-1.7164;1.7256,1.9182,1.6441;2.0239,1.0818,2.0251;.55,-3.1667,.1345;.1289,-2.3836,.5278;-.1433,-3.8386,.1224;2.8754,-.1461,-1.8663;3.2529,.1389,-2.7085;2.1704,-.8052,-2.093;.707,-1.7245,-2.2707;.0751,-1.0331,-1.9937;.7003,-2.3475,-1.5147;-1.5588,-.1756,.094;-2.4885,-1.1985,-.1804;-.5345,-.6856,.9389;-2.2408,.8656,.8005; Optimization 7H2O-BF3/ CONF76 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF76/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 1 1 1 2 3 4 4 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 5 11 6 9 8 10 22 12 14 15 21 17 18 19 20 21 23 24 25 1.0316 1.0251 1.0157 1.5149 1.5439 1.7317 0.9896 0.9655 0.9734 1.5731 0.9655 1.4531 0.9663 0.9722 0.9655 1.8476 0.9658 0.9914 1.7373 0.9768 0.9796 1.4092 1.4224 1.4312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 6 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 6 9 9 10 22 22 4 12 12 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 109.3159 107.7146 106.1149 110.7814 103.5041 105.0892 113.0992 117.5288 112.4641 106.3665 108.6989 105.5146 104.7466 92.2415 110.8422 111.2278 99.2058 105.9465 98.1255 105.2703 103.1164 112.1391 107.7053 111.4504 109.2984 108.0531 108.1059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 16 13 1 1 5 1 16 13 2 3 4 8 18 21 2 3 4 8 18 21 11 16 11 7 19 19 11 16 11 7 19 19 13 14 7 4 5 2 13 14 7 4 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.0304 175.9138 181.5319 167.3059 167.88 181.6008 175.7585 178.2089 185.7191 177.0077 186.6056 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 23 24 25 23 24 25 18 20 18 20 20 21 20 21 129.7085 -5.7854 -114.7081 109.798 -149.1329 -35.9697 -33.9145 79.2487 -135.3403 114.4573 110.4016 0.1992 -81.6224 163.7208 29.759 -84.8977 -162.9273 -42.6345 75.7859 63.105 -176.6022 -58.1817 84.5224 -15.0305 -170.5135 89.9336 6.4692 -98.1589 -106.7436 148.6282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00044 0.00148 0.00208 0.00329 0.00518 0.00557 0.00748 0.00894 0.00931 0.01065 0.01077 0.01222 0.01268 0.01321 0.01476 0.01640 0.01753 0.01794 0.01832 0.02196 0.02272 0.02464 0.02635 0.02642 0.02818 0.03071 0.03497 0.03657 0.03952 0.04109 0.05120 0.05380 0.05910 0.06142 0.06697 0.07334 0.07682 0.08115 0.08852 0.08935 0.10001 0.11064 0.13789 0.15544 0.17871 0.19169 0.25836 0.26888 0.28327 0.33998 0.34846 0.35908 0.37671 0.38689 0.42809 0.44612 0.46046 0.47994 0.48203 0.48890 0.49130 0.52358 0.52459 0.52525 0.52597 0.52634 1.58524 2.85511 Angle between quadratic step and forces= 85.86 degrees. 1 2 3 0.01056937 0.00007174 0.00000000 0.00002970 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.94949 1.93723 1.91946 2.86271 2.91763 3.27245 1.87014 1.82461 1.83941 2.97266 1.82452 2.74591 1.82612 1.83728 1.82450 3.49144 1.82519 1.87347 3.28297 1.84586 1.85124 2.66310 2.68794 2.70454 1.90792 1.87997 1.85205 1.93350 1.80649 1.83415 1.97395 2.05127 1.96287 1.85645 1.89715 1.84158 1.82817 1.60992 1.93456 1.94129 1.73147 1.84911 1.71261 1.83731 1.79972 1.95720 1.87981 1.94518 1.90762 1.88588 1.88680 3.15828 3.03740 3.07027 3.16833 2.92004 2.93006 3.16953 3.06756 3.11033 3.24141 3.08937 3.25688 2.26384 -0.10097 -2.00203 1.91634 -2.60286 -0.62779 -0.59192 1.38315 -2.36213 1.99766 1.92687 0.00348 -1.42458 2.85747 0.51939 -1.48175 -2.84362 -0.74411 1.32271 1.10139 -3.08229 -1.01546 1.47519 -0.26233 -2.97602 1.56964 0.11291 -1.71320 -1.86303 2.59405 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00029 -0.00020 -0.00030 -0.00025 0.00001 0.00001 0.00004 -0.00163 -0.00000 -0.00004 0.00003 -0.00004 -0.00001 -0.00065 0.00001 0.00011 -0.00105 -0.00010 0.00006 0.00018 0.00009 0.00001 0.00022 0.00054 0.00031 0.00072 0.00022 -0.00003 0.00097 0.00003 0.00001 0.00143 0.00088 0.00015 -0.00011 -0.00069 0.00034 0.00050 0.00012 0.00026 0.00010 -0.00134 0.00014 0.00002 -0.00016 0.00012 -0.00003 -0.00015 0.00021 -0.00005 0.00089 0.00032 0.00086 0.00024 -0.00113 -0.00101 -0.00098 0.00093 -0.00021 -0.00023 -0.00240 -0.01156 -0.01277 -0.01078 -0.01198 0.00930 0.01078 0.01004 0.01152 0.01056 0.01014 0.00927 0.00885 -0.00477 -0.00653 -0.00428 -0.00604 0.00443 0.00429 0.00452 0.00287 0.00274 0.00296 -0.00958 -0.00954 -0.00994 -0.00990 -0.00613 -0.00615 -0.00690 -0.00692 -0.00002 0.00002 0.00029 -0.00020 -0.00030 -0.00025 0.00001 0.00001 0.00004 -0.00163 -0.00000 -0.00004 0.00003 -0.00004 -0.00001 -0.00065 0.00001 0.00011 -0.00105 -0.00010 0.00006 0.00018 0.00009 0.00001 0.00022 0.00054 0.00031 0.00072 0.00022 -0.00003 0.00097 0.00003 0.00000 0.00143 0.00088 0.00015 -0.00010 -0.00069 0.00034 0.00050 0.00012 0.00026 0.00010 -0.00134 0.00014 0.00002 -0.00016 0.00012 -0.00003 -0.00015 0.00021 -0.00005 0.00088 0.00032 0.00086 0.00024 -0.00113 -0.00101 -0.00098 0.00093 -0.00021 -0.00023 -0.00240 -0.01156 -0.01277 -0.01077 -0.01198 0.00930 0.01078 0.01004 0.01152 0.01056 0.01014 0.00927 0.00885 -0.00477 -0.00653 -0.00428 -0.00604 0.00443 0.00429 0.00452 0.00287 0.00274 0.00296 -0.00958 -0.00954 -0.00994 -0.00990 -0.00613 -0.00615 -0.00690 -0.00692 1.94946 1.93725 1.91976 2.86251 2.91733 3.27220 1.87015 1.82462 1.83945 2.97103 1.82451 2.74587 1.82615 1.83724 1.82449 3.49079 1.82520 1.87359 3.28192 1.84576 1.85130 2.66327 2.68803 2.70455 1.90814 1.88051 1.85236 1.93422 1.80671 1.83412 1.97493 2.05129 1.96287 1.85787 1.89804 1.84173 1.82807 1.60923 1.93490 1.94179 1.73159 1.84937 1.71272 1.83598 1.79986 1.95722 1.87965 1.94530 1.90758 1.88574 1.88701 3.15823 3.03829 3.07060 3.16919 2.92027 2.92893 3.16852 3.06659 3.11126 3.24120 3.08914 3.25448 2.25228 -0.11375 -2.01281 1.90435 -2.59356 -0.61701 -0.58188 1.39467 -2.35157 2.00779 1.93614 0.01232 -1.42935 2.85094 0.51512 -1.48778 -2.83919 -0.73982 1.32723 1.10426 -3.07955 -1.01250 1.46561 -0.27187 -2.98596 1.55974 0.10678 -1.71934 -1.86993 2.58713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.042320 0.010557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.830879e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 799.4305503911 25 25 25 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) -0.0251364060 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.031623 0.000000 1.025139 1.677732 0.000000 2.971489 2.029563 3.669412 0.000000 4.119607 3.408482 4.965223 1.731708 0.000000 4.409010 3.773574 5.343492 2.262204 0.965540 0.000000 2.585905 3.066146 2.987907 4.025539 4.271400 4.679113 0.000000 1.015737 1.653374 1.631156 3.166719 3.955397 4.297395 1.573066 0.000000 3.896187 3.374760 4.741708 2.175660 0.973374 1.539169 3.512019 3.501806 0.000000 3.114974 3.711385 3.586347 4.660809 4.710962 4.960411 0.965492 2.144394 3.905078 0.000000 2.546186 1.514882 3.058571 0.989637 2.719437 3.188421 4.143012 3.008735 3.074927 4.843577 0.000000 3.007544 2.041401 3.275314 1.557178 3.138378 3.796743 4.372745 3.387907 3.444853 5.190594 0.966342 0.000000 4.931809 4.976321 4.583060 5.601745 6.226477 7.066806 3.993359 4.459356 5.702316 4.809174 5.433007 4.878163 0.000000 4.381834 4.339014 4.217831 4.778006 5.286730 6.129459 3.340239 3.845070 4.743424 4.199469 4.722455 4.224008 0.972247 0.000000 5.717786 5.793684 5.426293 6.310462 6.737659 7.580200 4.415631 5.137515 6.137823 5.132521 6.240912 5.703230 0.965482 1.534697 0.000000 2.564071 3.083646 1.543946 4.946156 6.313394 6.787585 3.904204 2.943966 6.066537 4.522980 4.231633 4.168441 4.305299 4.275753 5.167451 0.000000 3.067399 3.719964 2.096782 5.678991 7.047394 7.437318 4.477014 3.503306 6.803276 4.948145 4.944067 4.980574 5.129851 5.157108 5.947113 0.965847 0.000000 2.848884 3.452162 1.963772 5.224619 6.409313 6.935229 3.439647 2.879905 6.023989 4.052818 4.645489 4.532159 3.628268 3.677978 4.411640 0.991400 1.562652 0.000000 3.671579 4.288265 3.145406 5.762901 6.560820 7.140355 2.866698 3.185324 5.955359 3.392296 5.443555 5.297438 2.808846 2.932551 3.304432 2.712347 3.185139 1.737271 0.000000 3.129872 3.771421 2.862573 5.163667 5.808601 6.337464 1.905022 2.448597 5.147145 2.425917 4.966675 4.941780 3.050816 2.860891 3.520905 2.940180 3.461556 2.109957 0.976785 0.000000 4.055575 4.469309 3.559022 5.691988 6.457612 7.140796 3.156395 3.562492 5.866484 3.830065 5.406050 5.103107 1.847591 2.121172 2.369619 3.114656 3.758029 2.207774 0.979636 1.532349 0.000000 3.502696 3.591029 3.961124 3.833190 3.687599 4.264534 1.453073 2.588226 2.820552 2.028726 4.192152 4.259833 3.660028 2.812794 3.927124 4.848365 5.577232 4.368816 3.622868 2.786365 3.522632 0.000000 4.765528 4.946263 5.085352 5.181138 4.866856 5.443084 2.375041 3.805510 3.953540 2.642592 5.549894 5.515969 3.633914 2.959109 3.544242 5.720274 6.414272 5.051503 3.854497 3.144444 3.642636 1.409250 0.000000 3.439954 3.239135 3.723450 3.289138 3.511702 4.312507 2.322021 2.797695 2.891533 3.182609 3.519218 3.293746 2.824768 1.868804 3.280437 4.448379 5.322345 4.064852 3.594744 3.015417 3.210427 1.422398 2.309575 0.000000 3.980327 3.880897 4.702723 3.540131 2.795671 3.214258 2.383423 3.180681 1.824827 2.611124 4.189464 4.442306 4.948924 4.030765 5.195093 5.857581 6.559077 5.533748 4.983032 4.095879 4.932982 1.431180 2.298766 2.310148 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0031,2.0306,-.9179;-.6511,2.1828,-.1349;.9533,2.2709,-.6175;-2.3645,1.7235,.8513;-3.5521,.5117,.5051;-4.17,.8204,-.1695;.1569,-.5146,-1.3483;.015,1.0356,-1.1217;-3.0381,-.1937,.0741;.031,-.7758,-2.2692;-1.6487,2.3936,.9855;-1.2281,2.1583,1.8231;2.2244,-1.2844,1.9803;1.2919,-1.2298,1.7107;2.4077,-2.2304,2.041;2.4216,2.4397,-.1709;2.9229,2.9641,-.8085;2.7304,1.5045,-.2847;2.8867,-.2085,-.5283;2.0084,-.3725,-.923;2.8068,-.6044,.3642;-.5347,-1.3948,-.422;-.0418,-2.714,-.4744;-.3488,-.8753,.8891;-1.9402,-1.4356,-.689; 0.7020819 0.5743112 0.4074959 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= 326 RedAO= T EigKep= 1.79D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073214958791 -860.073214959 1 8.572725142982e+02 -3.638286048018e+03 1.121523659092e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.49D+01 1.09D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.68D+00 1.41D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.51D-02 2.12D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.02D-04 9.04D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.98D-07 4.42D-05. 49 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.34D-10 1.79D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.03D-13 3.76D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.38D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 430 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.040 0.616 93.654 0.118 0.970 89.555 89.741 0.033 88.148 1.123 0.838 85.295 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3888.200S Tue Apr 25 15:39:20 2023 -24.64814 -24.64657 -24.63932 -19.17519 -19.13719 -19.13517 -19.13349 -19.13117 -19.13037 -19.11813 -6.85794 -1.19975 -1.15801 -1.15288 -1.07995 -1.03025 -1.02472 -1.01956 -1.01671 -1.01437 -0.99970 -0.58096 -0.57632 -0.57336 -0.54572 -0.54278 -0.54078 -0.53971 -0.52805 -0.52183 -0.50143 -0.49687 -0.44740 -0.43106 -0.42618 -0.42271 -0.41607 -0.40945 -0.40272 -0.39920 -0.39610 -0.38665 -0.38371 -0.37112 -0.36385 -0.34265 -0.33556 -0.33075 -0.32933 -0.32617 -0.32032 -0.00628 0.01932 0.02482 0.02816 0.06002 0.06859 0.08240 0.09540 0.09733 0.11244 0.12218 0.12674 0.13400 0.13866 0.14220 0.15239 0.15328 0.16447 0.16698 0.17592 0.17903 0.18347 0.19254 0.19570 0.19750 0.20592 0.21693 0.22274 0.23244 0.23878 0.24364 0.24985 0.25566 0.25916 0.26133 0.26730 0.27189 0.27338 0.28015 0.28544 0.29158 0.30126 0.30303 0.30873 0.31324 0.31883 0.32652 0.33450 0.34067 0.36082 0.36816 0.37918 0.38731 0.40551 0.41639 0.43702 0.44409 0.47382 0.48123 0.49133 0.50029 0.50177 0.51284 0.52162 0.52747 0.53268 0.55262 0.56008 0.56996 0.58271 0.58865 0.61122 0.61491 0.62586 0.62893 0.65753 0.66984 0.68419 0.70923 0.77943 0.92901 0.94598 0.95950 0.96438 0.96544 0.97889 0.98051 0.99124 1.00613 1.01108 1.01567 1.02408 1.03911 1.04789 1.06448 1.07849 1.08316 1.10122 1.11155 1.12032 1.13027 1.14789 1.18819 1.20541 1.21526 1.23900 1.25539 1.26972 1.27177 1.28451 1.31113 1.33157 1.33603 1.34487 1.35271 1.35809 1.37444 1.38173 1.38473 1.39412 1.39794 1.40675 1.42269 1.43015 1.44036 1.46034 1.46375 1.47751 1.49558 1.51782 1.52716 1.53646 1.55510 1.56152 1.59450 1.61011 1.61672 1.62822 1.65009 1.66520 1.67011 1.71478 1.71778 1.73571 1.77075 1.79909 1.81738 1.87208 1.89934 1.94870 1.98489 2.00858 2.01557 2.02663 2.03854 2.06490 2.09912 2.12209 2.19943 2.22699 2.24998 2.27004 2.27697 2.30034 2.35602 2.37883 2.38247 2.42724 2.44713 2.48784 2.58588 2.59485 2.61774 2.63230 2.68133 2.68638 2.71241 2.71804 2.74319 2.76169 2.78381 2.81207 2.83935 2.86600 3.07752 3.08924 3.08989 3.10516 3.11451 3.11548 3.13672 3.15045 3.15878 3.16699 3.17406 3.19651 3.21534 3.27899 3.28925 3.29938 3.31291 3.32112 3.33325 3.36600 3.50261 3.51645 3.66264 3.67419 3.71384 3.72662 3.74696 3.78260 3.80321 3.81984 3.82229 3.83633 3.84825 3.85945 3.87675 3.88719 3.88981 3.90068 3.90637 3.91584 3.93142 3.94166 3.96262 3.97009 4.09675 4.22227 4.24106 4.36416 4.64342 4.66019 4.96689 4.98826 4.99334 5.01070 5.03415 5.08108 5.15724 5.32080 5.36158 5.37499 5.38686 5.40189 5.46389 5.56050 5.63182 5.63505 5.64176 5.65397 5.72508 5.74530 5.77081 6.32990 6.33771 6.35852 6.40600 6.42185 6.45209 6.54051 6.61579 6.65369 14.54898 49.86052 49.87539 49.88304 49.90594 49.92462 49.94144 49.97183 66.83145 66.83961 66.86362 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.726150 0.553170 0.527636 0.438033 -0.693233 0.325113 -0.795410 0.484196 0.347414 0.337875 -0.717933 0.310298 -0.667586 0.318858 0.316935 -0.759933 0.339230 0.429744 -0.757268 0.372451 0.393088 0.931455 -0.434611 -0.432677 -0.440694 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.838853 -0.020706 -0.457535 0.030398 -0.031793 0.009041 0.008270 0.931455 -0.434611 -0.432677 -0.440694 -0.00000 -5.42663038e-02 2.00114000e+00 -1.41788817e+00 9.60403076e+01 6.16064678e-01 9.36538779e+01 1.18096557e-01 9.69736847e-01 8.95546241e+01 -19.9057 -15.9624 0.0006 0.0006 0.0013 6.9224 10.5891 26.3734 44.3051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.4875 24.8116 43.8585 50.2470 55.2522 68.2799 75.2718 90.4032 113.4715 147.0763 165.1596 165.3627 191.3932 221.4594 229.3981 238.3506 243.1879 248.3529 291.9684 301.9384 306.2303 311.2235 321.0294 345.4681 361.7860 375.7079 400.9697 453.5819 477.2289 499.8083 500.9580 515.8540 530.9816 552.3527 609.3089 637.4082 724.7109 741.4559 768.4521 828.4716 882.7167 919.3616 951.1274 960.0844 974.6189 1008.5403 1128.1302 1333.6776 1599.4317 1604.0178 1610.3524 1626.7584 1661.7673 1725.0264 1728.4383 2474.8316 2641.1065 2865.8114 3268.9979 3306.3971 3511.3006 3587.9412 3653.0454 3677.9736 3815.8077 3818.8551 3819.8639 3830.4268 3831.8964 6.0201 5.3857 6.2232 8.6621 7.1442 6.7470 6.2280 6.7077 6.6624 6.4522 7.2686 6.8831 5.7200 5.6444 4.6041 1.5415 1.1742 2.3706 3.9306 1.2894 1.2794 3.5399 1.3826 1.1124 3.5111 1.4340 2.0952 1.1665 1.7030 6.7867 2.7394 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.073215 6.299E-9 1.491E-5 0.1846433 0.2057885 -859.8674265 -859.8664823 -859.9413929 -5.6541062,4.162509,1.4915972,-0.7766992,-0.8484264,-4.7071887 C01 [X(B1F3H14O7)] 1.0839043 1.8632331 -1.1710794 -1.3099818 0.0123889 0.0497217 0.0095553 -0.9419564 -0.3198501 0.0224058 -0.344665 -1.3646975 0.3748602 0.0518129 0.2109968 0.0439995 0.4341428 0.1926927 0.1885102 0.2310576 1.6654605 0.859254 -0.5034464 -0.4073905 -0.4857475 0.8910494 0.3766615 -0.3794518 0.3570529 0.6457432 1.0295242 -0.1597491 -0.2330725 -0.1822179 0.4281608 0.1109387 -0.2041599 0.0945441 0.4565112 -1.034012 -0.0548681 0.1639517 -0.0313287 -0.796133 -0.1362968 0.1583028 -0.1412617 -0.8558843 0.3656726 0.0583684 -0.0449388 0.0193985 0.3536289 0.0199604 -0.0526962 0.0500787 0.3963512 -1.2324125 -0.2159579 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3056,1.6068,-.8478;1.4905,1.7198,.1608;1.9914,.9583,-1.2477;.838,2.0907,2.0465;-.7669,2.3853,2.6264;-1.0155,3.3086,2.4922;-.9261,.3277,-1.1133;.4005,1.1568,-.9475;-1.3271,1.8801,2.0113;-1.5574,.7398,-1.7164;1.7256,1.9182,1.6441;2.0239,1.0818,2.0251;.55,-3.1667,.1345;.1289,-2.3836,.5278;-.1433,-3.8386,.1224;2.8754,-.146,-1.8663;3.2529,.1389,-2.7085;2.1704,-.8052,-2.093;.7071,-1.7245,-2.2707;.0751,-1.0331,-1.9937;.7003,-2.3475,-1.5147;-1.5588,-.1756,.094;-2.4885,-1.1985,-.1804;-.5345,-.6856,.9389;-2.2408,.8656,.8005; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3056,1.6068,-.8478;1.4905,1.7198,.1608;1.9914,.9583,-1.2477;.838,2.0907,2.0465;-.7669,2.3853,2.6264;-1.0155,3.3086,2.4922;-.9261,.3277,-1.1133;.4005,1.1568,-.9475;-1.3271,1.8801,2.0113;-1.5574,.7398,-1.7164;1.7256,1.9182,1.6441;2.0239,1.0818,2.0251;.55,-3.1667,.1345;.1289,-2.3836,.5278;-.1433,-3.8386,.1224;2.8754,-.1461,-1.8663;3.2529,.1389,-2.7085;2.1704,-.8052,-2.093;.707,-1.7245,-2.2707;.0751,-1.0331,-1.9937;.7003,-2.3475,-1.5147;-1.5588,-.1756,.094;-2.4885,-1.1985,-.1804;-.5345,-.6856,.9389;-2.2408,.8656,.8005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF76 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 799.4305503911 25 25 25 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) -0.0251364060 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031623 0.000000 1.025139 1.677732 0.000000 2.971489 2.029563 3.669412 0.000000 4.119607 3.408482 4.965223 1.731708 0.000000 4.409010 3.773574 5.343492 2.262204 0.965540 0.000000 2.585905 3.066146 2.987907 4.025539 4.271400 4.679113 0.000000 1.015737 1.653374 1.631156 3.166719 3.955397 4.297395 1.573066 0.000000 3.896187 3.374760 4.741708 2.175660 0.973374 1.539169 3.512019 3.501806 0.000000 3.114974 3.711385 3.586347 4.660809 4.710962 4.960411 0.965492 2.144394 3.905078 0.000000 2.546186 1.514882 3.058571 0.989637 2.719437 3.188421 4.143012 3.008735 3.074927 4.843577 0.000000 3.007544 2.041401 3.275314 1.557178 3.138378 3.796743 4.372745 3.387907 3.444853 5.190594 0.966342 0.000000 4.931809 4.976321 4.583060 5.601745 6.226477 7.066806 3.993359 4.459356 5.702316 4.809174 5.433007 4.878163 0.000000 4.381834 4.339014 4.217831 4.778006 5.286730 6.129459 3.340239 3.845070 4.743424 4.199469 4.722455 4.224008 0.972247 0.000000 5.717786 5.793684 5.426293 6.310462 6.737659 7.580200 4.415631 5.137515 6.137823 5.132521 6.240912 5.703230 0.965482 1.534697 0.000000 2.564071 3.083646 1.543946 4.946156 6.313394 6.787585 3.904204 2.943966 6.066537 4.522980 4.231633 4.168441 4.305299 4.275753 5.167451 0.000000 3.067399 3.719964 2.096782 5.678991 7.047394 7.437318 4.477014 3.503306 6.803276 4.948145 4.944067 4.980574 5.129851 5.157108 5.947113 0.965847 0.000000 2.848884 3.452162 1.963772 5.224619 6.409313 6.935229 3.439647 2.879905 6.023989 4.052818 4.645489 4.532159 3.628268 3.677978 4.411640 0.991400 1.562652 0.000000 3.671579 4.288265 3.145406 5.762901 6.560820 7.140355 2.866698 3.185324 5.955359 3.392296 5.443555 5.297438 2.808846 2.932551 3.304432 2.712347 3.185139 1.737271 0.000000 3.129872 3.771421 2.862573 5.163667 5.808601 6.337464 1.905022 2.448597 5.147145 2.425917 4.966675 4.941780 3.050816 2.860891 3.520905 2.940180 3.461556 2.109957 0.976785 0.000000 4.055575 4.469309 3.559022 5.691988 6.457612 7.140796 3.156395 3.562492 5.866484 3.830065 5.406050 5.103107 1.847591 2.121172 2.369619 3.114656 3.758029 2.207774 0.979636 1.532349 0.000000 3.502696 3.591029 3.961124 3.833190 3.687599 4.264534 1.453073 2.588226 2.820552 2.028726 4.192152 4.259833 3.660028 2.812794 3.927124 4.848365 5.577232 4.368816 3.622868 2.786365 3.522632 0.000000 4.765528 4.946263 5.085352 5.181138 4.866856 5.443084 2.375041 3.805510 3.953540 2.642592 5.549894 5.515969 3.633914 2.959109 3.544242 5.720274 6.414272 5.051503 3.854497 3.144444 3.642636 1.409250 0.000000 3.439954 3.239135 3.723450 3.289138 3.511702 4.312507 2.322021 2.797695 2.891533 3.182609 3.519218 3.293746 2.824768 1.868804 3.280437 4.448379 5.322345 4.064852 3.594744 3.015417 3.210427 1.422398 2.309575 0.000000 3.980327 3.880897 4.702723 3.540131 2.795671 3.214258 2.383423 3.180681 1.824827 2.611124 4.189464 4.442306 4.948924 4.030765 5.195093 5.857581 6.559077 5.533748 4.983032 4.095879 4.932982 1.431180 2.298766 2.310148 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0031,2.0306,-.9179;-.6511,2.1828,-.1349;.9533,2.2709,-.6175;-2.3645,1.7235,.8513;-3.5521,.5117,.5051;-4.17,.8204,-.1695;.1569,-.5146,-1.3483;.015,1.0356,-1.1217;-3.0381,-.1937,.0741;.031,-.7758,-2.2692;-1.6487,2.3936,.9855;-1.2281,2.1583,1.8231;2.2244,-1.2844,1.9803;1.2919,-1.2298,1.7107;2.4077,-2.2304,2.041;2.4216,2.4397,-.1709;2.9229,2.9641,-.8085;2.7304,1.5045,-.2847;2.8867,-.2085,-.5283;2.0084,-.3725,-.923;2.8068,-.6044,.3642;-.5347,-1.3948,-.422;-.0418,-2.714,-.4744;-.3488,-.8753,.8891;-1.9402,-1.4356,-.689; 0.7020819 0.5743112 0.4074959 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= 326 RedAO= T EigKep= 1.79D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073214958773 -860.073214959 1 8.572725026451e+02 -3.638286049265e+03 1.121523671992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT65.600S Tue Apr 25 15:39:29 2023 -24.64814 -24.64657 -24.63932 -19.17519 -19.13719 -19.13517 -19.13349 -19.13117 -19.13037 -19.11813 -6.85794 -1.19975 -1.15801 -1.15288 -1.07995 -1.03025 -1.02472 -1.01956 -1.01671 -1.01437 -0.99970 -0.58096 -0.57632 -0.57336 -0.54572 -0.54278 -0.54078 -0.53971 -0.52805 -0.52183 -0.50143 -0.49687 -0.44740 -0.43106 -0.42618 -0.42271 -0.41607 -0.40945 -0.40272 -0.39920 -0.39610 -0.38665 -0.38371 -0.37112 -0.36385 -0.34265 -0.33556 -0.33075 -0.32933 -0.32617 -0.32032 -0.00628 0.01932 0.02482 0.02816 0.06002 0.06859 0.08240 0.09540 0.09733 0.11244 0.12218 0.12674 0.13400 0.13866 0.14220 0.15239 0.15328 0.16447 0.16698 0.17592 0.17903 0.18347 0.19254 0.19570 0.19750 0.20592 0.21693 0.22274 0.23244 0.23878 0.24364 0.24985 0.25566 0.25916 0.26133 0.26730 0.27189 0.27338 0.28015 0.28544 0.29158 0.30126 0.30303 0.30873 0.31324 0.31883 0.32652 0.33450 0.34067 0.36082 0.36816 0.37918 0.38731 0.40551 0.41639 0.43702 0.44409 0.47382 0.48123 0.49133 0.50029 0.50177 0.51284 0.52162 0.52747 0.53268 0.55262 0.56008 0.56996 0.58271 0.58865 0.61122 0.61491 0.62586 0.62893 0.65753 0.66984 0.68419 0.70923 0.77943 0.92901 0.94598 0.95950 0.96438 0.96544 0.97889 0.98051 0.99124 1.00613 1.01108 1.01568 1.02408 1.03911 1.04789 1.06448 1.07849 1.08316 1.10122 1.11155 1.12032 1.13027 1.14789 1.18819 1.20541 1.21526 1.23900 1.25539 1.26972 1.27177 1.28451 1.31113 1.33157 1.33603 1.34487 1.35271 1.35809 1.37444 1.38173 1.38473 1.39412 1.39794 1.40675 1.42269 1.43015 1.44036 1.46034 1.46375 1.47751 1.49558 1.51782 1.52716 1.53646 1.55510 1.56152 1.59450 1.61011 1.61672 1.62822 1.65009 1.66520 1.67011 1.71478 1.71778 1.73571 1.77075 1.79909 1.81738 1.87208 1.89934 1.94870 1.98489 2.00858 2.01557 2.02663 2.03854 2.06490 2.09912 2.12210 2.19943 2.22699 2.24999 2.27004 2.27697 2.30034 2.35602 2.37883 2.38247 2.42724 2.44713 2.48784 2.58588 2.59485 2.61774 2.63230 2.68133 2.68638 2.71241 2.71804 2.74319 2.76169 2.78381 2.81207 2.83935 2.86600 3.07752 3.08924 3.08989 3.10516 3.11451 3.11548 3.13672 3.15045 3.15878 3.16699 3.17406 3.19651 3.21534 3.27899 3.28925 3.29938 3.31291 3.32112 3.33325 3.36600 3.50261 3.51645 3.66264 3.67419 3.71384 3.72662 3.74696 3.78260 3.80321 3.81984 3.82229 3.83633 3.84825 3.85945 3.87675 3.88719 3.88981 3.90068 3.90637 3.91584 3.93142 3.94166 3.96262 3.97009 4.09675 4.22227 4.24106 4.36416 4.64342 4.66019 4.96689 4.98826 4.99334 5.01070 5.03415 5.08108 5.15724 5.32080 5.36158 5.37499 5.38686 5.40189 5.46389 5.56050 5.63182 5.63505 5.64176 5.65398 5.72508 5.74530 5.77081 6.32990 6.33771 6.35852 6.40600 6.42185 6.45209 6.54051 6.61579 6.65369 14.54898 49.86052 49.87539 49.88304 49.90594 49.92462 49.94144 49.97183 66.83145 66.83961 66.86362 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.726150 0.553170 0.527636 0.438032 -0.693232 0.325113 -0.795408 0.484196 0.347413 0.337874 -0.717931 0.310297 -0.667585 0.318858 0.316935 -0.759931 0.339229 0.429743 -0.757269 0.372451 0.393088 0.931456 -0.434612 -0.432678 -0.440695 0.00000 -0.1379 5.0864 -3.6039 6.2353 -71.3230 -73.1454 -63.0471 -1.4149 1.2616 -7.5183 -2.1512 -3.9735 6.1247 -1.4149 1.2616 -7.5183 -49.6145 12.9853 -21.7492 43.9415 25.9517 -32.7908 -5.1771 -2.4592 5.5564 -20.1575 -1539.7831 -1253.0843 -415.9203 -5.7211 104.2216 54.4686 -106.8292 -32.2552 28.3813 -389.7127 -381.2753 -232.1070 -97.6931 -9.9481 -3.3728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF76water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.073215 RMSD=9.320e-09 Dipole=1.0839084,1.8632345,-1.1710777 Quadrupole=-5.6541016,4.1625122,1.4915894,-0.7767011,-0.8484179,-4.7071876 PG=C01 [X(B1F3H14O7)] 0 1.3055720616 1.6068328604 -0.8478032873 0 1.49049625 1.7198422386 0.1607991175 0 1.9914378054 0.9583257923 -1.2477229152 0 0.8380497025 2.0907412575 2.0465018213 0 -0.7668609149 2.3853461713 2.6264011919 0 -1.0154964778 3.3086275945 2.49224192 0 -0.9260659137 0.3276946727 -1.1133285851 0 0.4004683376 1.1567668577 -0.9475462285 0 -1.3271046983 1.8801108973 2.0113236398 0 -1.5574251922 0.7397808316 -1.7164415007 0 1.725580028 1.9182258603 1.644121696 0 2.023937007 1.0817729362 2.0251024898 0 0.5499997386 -3.1667258072 0.1345367687 0 0.1288519516 -2.3836085262 0.527761746 0 -0.1432628949 -3.8385864298 0.1224370718 0 2.8754275316 -0.1460497365 -1.8663385305 0 3.2528682691 0.1388926002 -2.7084824807 0 2.1703984789 -0.8051791355 -2.0929584035 0 0.7070502238 -1.7244983283 -2.2706511039 0 0.0751319591 -1.0330559958 -1.9937096143 0 0.7003259251 -2.3474897197 -1.5146590694 0 -1.558835033 -0.1755755965 0.0940418957 0 -2.4884760566 -1.1985269333 -0.1804079728 0 -0.5344824468 -0.6855629096 0.9389275306 0 -2.2407783799 0.8656248728 0.8005334192 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3056,1.6068,-.8478;1.4905,1.7198,.1608;1.9914,.9583,-1.2477;.838,2.0907,2.0465;-.7669,2.3853,2.6264;-1.0155,3.3086,2.4922;-.9261,.3277,-1.1133;.4005,1.1568,-.9475;-1.3271,1.8801,2.0113;-1.5574,.7398,-1.7164;1.7256,1.9182,1.6441;2.0239,1.0818,2.0251;.55,-3.1667,.1345;.1289,-2.3836,.5278;-.1433,-3.8386,.1224;2.8754,-.1461,-1.8663;3.2529,.1389,-2.7085;2.1704,-.8052,-2.093;.707,-1.7245,-2.2707;.0751,-1.0331,-1.9937;.7003,-2.3475,-1.5147;-1.5588,-.1756,.094;-2.4885,-1.1985,-.1804;-.5345,-.6856,.9389;-2.2408,.8656,.8005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF76 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 799.4305503911 25 25 25 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) -0.0251364060 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031623 0.000000 1.025139 1.677732 0.000000 2.971489 2.029563 3.669412 0.000000 4.119607 3.408482 4.965223 1.731708 0.000000 4.409010 3.773574 5.343492 2.262204 0.965540 0.000000 2.585905 3.066146 2.987907 4.025539 4.271400 4.679113 0.000000 1.015737 1.653374 1.631156 3.166719 3.955397 4.297395 1.573066 0.000000 3.896187 3.374760 4.741708 2.175660 0.973374 1.539169 3.512019 3.501806 0.000000 3.114974 3.711385 3.586347 4.660809 4.710962 4.960411 0.965492 2.144394 3.905078 0.000000 2.546186 1.514882 3.058571 0.989637 2.719437 3.188421 4.143012 3.008735 3.074927 4.843577 0.000000 3.007544 2.041401 3.275314 1.557178 3.138378 3.796743 4.372745 3.387907 3.444853 5.190594 0.966342 0.000000 4.931809 4.976321 4.583060 5.601745 6.226477 7.066806 3.993359 4.459356 5.702316 4.809174 5.433007 4.878163 0.000000 4.381834 4.339014 4.217831 4.778006 5.286730 6.129459 3.340239 3.845070 4.743424 4.199469 4.722455 4.224008 0.972247 0.000000 5.717786 5.793684 5.426293 6.310462 6.737659 7.580200 4.415631 5.137515 6.137823 5.132521 6.240912 5.703230 0.965482 1.534697 0.000000 2.564071 3.083646 1.543946 4.946156 6.313394 6.787585 3.904204 2.943966 6.066537 4.522980 4.231633 4.168441 4.305299 4.275753 5.167451 0.000000 3.067399 3.719964 2.096782 5.678991 7.047394 7.437318 4.477014 3.503306 6.803276 4.948145 4.944067 4.980574 5.129851 5.157108 5.947113 0.965847 0.000000 2.848884 3.452162 1.963772 5.224619 6.409313 6.935229 3.439647 2.879905 6.023989 4.052818 4.645489 4.532159 3.628268 3.677978 4.411640 0.991400 1.562652 0.000000 3.671579 4.288265 3.145406 5.762901 6.560820 7.140355 2.866698 3.185324 5.955359 3.392296 5.443555 5.297438 2.808846 2.932551 3.304432 2.712347 3.185139 1.737271 0.000000 3.129872 3.771421 2.862573 5.163667 5.808601 6.337464 1.905022 2.448597 5.147145 2.425917 4.966675 4.941780 3.050816 2.860891 3.520905 2.940180 3.461556 2.109957 0.976785 0.000000 4.055575 4.469309 3.559022 5.691988 6.457612 7.140796 3.156395 3.562492 5.866484 3.830065 5.406050 5.103107 1.847591 2.121172 2.369619 3.114656 3.758029 2.207774 0.979636 1.532349 0.000000 3.502696 3.591029 3.961124 3.833190 3.687599 4.264534 1.453073 2.588226 2.820552 2.028726 4.192152 4.259833 3.660028 2.812794 3.927124 4.848365 5.577232 4.368816 3.622868 2.786365 3.522632 0.000000 4.765528 4.946263 5.085352 5.181138 4.866856 5.443084 2.375041 3.805510 3.953540 2.642592 5.549894 5.515969 3.633914 2.959109 3.544242 5.720274 6.414272 5.051503 3.854497 3.144444 3.642636 1.409250 0.000000 3.439954 3.239135 3.723450 3.289138 3.511702 4.312507 2.322021 2.797695 2.891533 3.182609 3.519218 3.293746 2.824768 1.868804 3.280437 4.448379 5.322345 4.064852 3.594744 3.015417 3.210427 1.422398 2.309575 0.000000 3.980327 3.880897 4.702723 3.540131 2.795671 3.214258 2.383423 3.180681 1.824827 2.611124 4.189464 4.442306 4.948924 4.030765 5.195093 5.857581 6.559077 5.533748 4.983032 4.095879 4.932982 1.431180 2.298766 2.310148 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0031,2.0306,-.9179;-.6511,2.1828,-.1349;.9533,2.2709,-.6175;-2.3645,1.7235,.8513;-3.5521,.5117,.5051;-4.17,.8204,-.1695;.1569,-.5146,-1.3483;.015,1.0356,-1.1217;-3.0381,-.1937,.0741;.031,-.7758,-2.2692;-1.6487,2.3936,.9855;-1.2281,2.1583,1.8231;2.2244,-1.2844,1.9803;1.2919,-1.2298,1.7107;2.4077,-2.2304,2.041;2.4216,2.4397,-.1709;2.9229,2.9641,-.8085;2.7304,1.5045,-.2847;2.8867,-.2085,-.5283;2.0084,-.3725,-.923;2.8068,-.6044,.3642;-.5347,-1.3948,-.422;-.0418,-2.714,-.4744;-.3488,-.8753,.8891;-1.9402,-1.4356,-.689; 0.7020819 0.5743112 0.4074959 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= 326 RedAO= T EigKep= 1.79D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073214958773 -860.073214959 1 8.572725026451e+02 -3.638286049265e+03 1.121523671992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7406 160.17 0.0292 0.000 51 52 0.67094 51 53 0.16367 -859.788753756 2 Singlet-A 7.8592 157.76 0.0672 0.000 50 52 0.64495 50 53 0.22072 3 Singlet-A 7.8945 157.05 0.0282 0.000 49 52 0.67084 4 Singlet-A 7.9966 155.05 0.0526 0.000 48 52 0.63432 48 53 -0.25486 5 Singlet-A 8.1688 151.78 0.0807 0.000 46 52 -0.10757 47 52 0.64730 47 54 0.11381 6 Singlet-A 8.3682 148.16 0.0409 0.000 46 52 0.64537 46 55 0.10273 47 52 0.11044 47 53 0.12728 7 Singlet-A 8.5937 144.27 0.0122 0.000 50 53 -0.14312 51 52 -0.17092 51 53 0.63804 51 54 0.12512 8 Singlet-A 8.6578 143.21 0.0213 0.000 50 52 -0.24515 50 53 0.56871 50 54 0.12021 50 55 -0.18268 51 53 0.18897 9 Singlet-A 8.7528 141.65 0.0258 0.000 48 52 0.26071 48 53 0.54747 49 53 -0.22573 51 54 -0.13557 10 Singlet-A 8.7577 141.57 0.0048 0.000 48 53 0.15137 49 54 0.22019 51 54 0.54164 51 55 -0.31050 11 Singlet-A 8.7919 141.02 0.0049 0.000 45 52 -0.12392 48 53 0.10043 49 53 0.39078 49 54 0.43940 49 55 -0.13808 50 54 -0.12226 51 54 -0.21381 12 Singlet-A 8.8043 140.82 0.0258 0.000 45 52 0.13724 51 54 0.29628 51 55 0.59125 51 56 0.12319 13 Singlet-A 8.8195 140.58 0.0073 0.000 48 53 0.17312 49 53 0.50093 49 54 -0.33759 49 55 0.14800 50 53 -0.10143 50 54 0.14645 14 Singlet-A 8.8687 139.80 0.0407 0.000 45 52 0.64649 48 53 0.10231 51 54 -0.13798 15 Singlet-A 8.9483 138.56 0.0026 0.000 49 54 0.16112 49 55 -0.10903 50 53 -0.17572 50 54 0.62958 16 Singlet-A 8.9628 138.33 0.0053 0.000 49 54 0.21224 49 55 0.51621 50 55 -0.35523 17 Singlet-A 8.9969 137.81 0.0129 0.000 44 52 0.14691 46 52 -0.13962 46 53 -0.12229 47 52 0.10804 47 53 0.32201 47 54 -0.16011 48 54 0.49904 50 55 -0.10303 18 Singlet-A 9.0037 137.70 0.0048 0.000 48 54 0.16561 49 55 0.31309 50 53 0.14730 50 54 0.14889 50 55 0.51674 19 Singlet-A 9.0391 137.16 0.0095 0.000 44 52 -0.13491 46 52 -0.12473 47 53 0.50681 47 55 0.12932 48 53 -0.13313 48 54 -0.32542 49 55 0.12213 50 55 0.12070 20 Singlet-A 9.0645 136.78 0.0041 0.000 44 52 0.61509 47 54 -0.11899 48 54 -0.23928 PT2979.700S Tue Apr 25 15:45:44 2023 -24.64814 -24.64657 -24.63932 -19.17519 -19.13719 -19.13517 -19.13349 -19.13117 -19.13037 -19.11813 -6.85794 -1.19975 -1.15801 -1.15288 -1.07995 -1.03025 -1.02472 -1.01956 -1.01671 -1.01437 -0.99970 -0.58096 -0.57632 -0.57336 -0.54572 -0.54278 -0.54078 -0.53971 -0.52805 -0.52183 -0.50143 -0.49687 -0.44740 -0.43106 -0.42618 -0.42271 -0.41607 -0.40945 -0.40272 -0.39920 -0.39610 -0.38665 -0.38371 -0.37112 -0.36385 -0.34265 -0.33556 -0.33075 -0.32933 -0.32617 -0.32032 -0.00628 0.01932 0.02482 0.02816 0.06002 0.06859 0.08240 0.09540 0.09733 0.11244 0.12218 0.12674 0.13400 0.13866 0.14220 0.15239 0.15328 0.16447 0.16698 0.17592 0.17903 0.18347 0.19254 0.19570 0.19750 0.20592 0.21693 0.22274 0.23244 0.23878 0.24364 0.24985 0.25566 0.25916 0.26133 0.26730 0.27189 0.27338 0.28015 0.28544 0.29158 0.30126 0.30303 0.30873 0.31324 0.31883 0.32652 0.33450 0.34067 0.36082 0.36816 0.37918 0.38731 0.40551 0.41639 0.43702 0.44409 0.47382 0.48123 0.49133 0.50029 0.50177 0.51284 0.52162 0.52747 0.53268 0.55262 0.56008 0.56996 0.58271 0.58865 0.61122 0.61491 0.62586 0.62893 0.65753 0.66984 0.68419 0.70923 0.77943 0.92901 0.94598 0.95950 0.96438 0.96544 0.97889 0.98051 0.99124 1.00613 1.01108 1.01568 1.02408 1.03911 1.04789 1.06448 1.07849 1.08316 1.10122 1.11155 1.12032 1.13027 1.14789 1.18819 1.20541 1.21526 1.23900 1.25539 1.26972 1.27177 1.28451 1.31113 1.33157 1.33603 1.34487 1.35271 1.35809 1.37444 1.38173 1.38473 1.39412 1.39794 1.40675 1.42269 1.43015 1.44036 1.46034 1.46375 1.47751 1.49558 1.51782 1.52716 1.53646 1.55510 1.56152 1.59450 1.61011 1.61672 1.62822 1.65009 1.66520 1.67011 1.71478 1.71778 1.73571 1.77075 1.79909 1.81738 1.87208 1.89934 1.94870 1.98489 2.00858 2.01557 2.02663 2.03854 2.06490 2.09912 2.12210 2.19943 2.22699 2.24999 2.27004 2.27697 2.30034 2.35602 2.37883 2.38247 2.42724 2.44713 2.48784 2.58588 2.59485 2.61774 2.63230 2.68133 2.68638 2.71241 2.71804 2.74319 2.76169 2.78381 2.81207 2.83935 2.86600 3.07752 3.08924 3.08989 3.10516 3.11451 3.11548 3.13672 3.15045 3.15878 3.16699 3.17406 3.19651 3.21534 3.27899 3.28925 3.29938 3.31291 3.32112 3.33325 3.36600 3.50261 3.51645 3.66264 3.67419 3.71384 3.72662 3.74696 3.78260 3.80321 3.81984 3.82229 3.83633 3.84825 3.85945 3.87675 3.88719 3.88981 3.90068 3.90637 3.91584 3.93142 3.94166 3.96262 3.97009 4.09675 4.22227 4.24106 4.36416 4.64342 4.66019 4.96689 4.98826 4.99334 5.01070 5.03415 5.08108 5.15724 5.32080 5.36158 5.37499 5.38686 5.40189 5.46389 5.56050 5.63182 5.63505 5.64176 5.65398 5.72508 5.74530 5.77081 6.32990 6.33771 6.35852 6.40600 6.42185 6.45209 6.54051 6.61579 6.65369 14.54898 49.86052 49.87539 49.88304 49.90594 49.92462 49.94144 49.97183 66.83145 66.83961 66.86362 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.726150 0.553170 0.527636 0.438032 -0.693232 0.325113 -0.795408 0.484196 0.347413 0.337874 -0.717931 0.310297 -0.667585 0.318858 0.316935 -0.759931 0.339229 0.429743 -0.757269 0.372451 0.393088 0.931456 -0.434612 -0.432678 -0.440695 0.00000 -0.1379 5.0864 -3.6039 6.2353 -71.3230 -73.1454 -63.0471 -1.4149 1.2616 -7.5183 -2.1512 -3.9735 6.1247 -1.4149 1.2616 -7.5183 -49.6145 12.9853 -21.7492 43.9415 25.9517 -32.7908 -5.1771 -2.4592 5.5564 -20.1575 -1539.7831 -1253.0843 -415.9203 -5.7211 104.2216 54.4686 -106.8292 -32.2552 28.3813 -389.7127 -381.2753 -232.1070 -97.6931 -9.9481 -3.3728 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.073215 RMSD=9.320e-09 PG=C01 [X(B1F3H14O7)] 0 1.3055720616 1.6068328604 -0.8478032873 0 1.49049625 1.7198422386 0.1607991175 0 1.9914378054 0.9583257923 -1.2477229152 0 0.8380497025 2.0907412575 2.0465018213 0 -0.7668609149 2.3853461713 2.6264011919 0 -1.0154964778 3.3086275945 2.49224192 0 -0.9260659137 0.3276946727 -1.1133285851 0 0.4004683376 1.1567668577 -0.9475462285 0 -1.3271046983 1.8801108973 2.0113236398 0 -1.5574251922 0.7397808316 -1.7164415007 0 1.725580028 1.9182258603 1.644121696 0 2.023937007 1.0817729362 2.0251024898 0 0.5499997386 -3.1667258072 0.1345367687 0 0.1288519516 -2.3836085262 0.527761746 0 -0.1432628949 -3.8385864298 0.1224370718 0 2.8754275316 -0.1460497365 -1.8663385305 0 3.2528682691 0.1388926002 -2.7084824807 0 2.1703984789 -0.8051791355 -2.0929584035 0 0.7070502238 -1.7244983283 -2.2706511039 0 0.0751319591 -1.0330559958 -1.9937096143 0 0.7003259251 -2.3474897197 -1.5146590694 0 -1.558835033 -0.1755755965 0.0940418957 0 -2.4884760566 -1.1985269333 -0.1804079728 0 -0.5344824468 -0.6855629096 0.9389275306 0 -2.2407783799 0.8656248728 0.8005334192 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3056,1.6068,-.8478;1.4905,1.7198,.1608;1.9914,.9583,-1.2477;.838,2.0907,2.0465;-.7669,2.3853,2.6264;-1.0155,3.3086,2.4922;-.9261,.3277,-1.1133;.4005,1.1568,-.9475;-1.3271,1.8801,2.0113;-1.5574,.7398,-1.7164;1.7256,1.9182,1.6441;2.0239,1.0818,2.0251;.55,-3.1667,.1345;.1289,-2.3836,.5278;-.1433,-3.8386,.1224;2.8754,-.1461,-1.8663;3.2529,.1389,-2.7085;2.1704,-.8052,-2.093;.707,-1.7245,-2.2707;.0751,-1.0331,-1.9937;.7003,-2.3475,-1.5147;-1.5588,-.1756,.094;-2.4885,-1.1985,-.1804;-.5345,-.6856,.9389;-2.2408,.8656,.8005; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF76 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 799.4305503911 25 25 25 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) -0.0251364060 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031623 0.000000 1.025139 1.677732 0.000000 2.971489 2.029563 3.669412 0.000000 4.119607 3.408482 4.965223 1.731708 0.000000 4.409010 3.773574 5.343492 2.262204 0.965540 0.000000 2.585905 3.066146 2.987907 4.025539 4.271400 4.679113 0.000000 1.015737 1.653374 1.631156 3.166719 3.955397 4.297395 1.573066 0.000000 3.896187 3.374760 4.741708 2.175660 0.973374 1.539169 3.512019 3.501806 0.000000 3.114974 3.711385 3.586347 4.660809 4.710962 4.960411 0.965492 2.144394 3.905078 0.000000 2.546186 1.514882 3.058571 0.989637 2.719437 3.188421 4.143012 3.008735 3.074927 4.843577 0.000000 3.007544 2.041401 3.275314 1.557178 3.138378 3.796743 4.372745 3.387907 3.444853 5.190594 0.966342 0.000000 4.931809 4.976321 4.583060 5.601745 6.226477 7.066806 3.993359 4.459356 5.702316 4.809174 5.433007 4.878163 0.000000 4.381834 4.339014 4.217831 4.778006 5.286730 6.129459 3.340239 3.845070 4.743424 4.199469 4.722455 4.224008 0.972247 0.000000 5.717786 5.793684 5.426293 6.310462 6.737659 7.580200 4.415631 5.137515 6.137823 5.132521 6.240912 5.703230 0.965482 1.534697 0.000000 2.564071 3.083646 1.543946 4.946156 6.313394 6.787585 3.904204 2.943966 6.066537 4.522980 4.231633 4.168441 4.305299 4.275753 5.167451 0.000000 3.067399 3.719964 2.096782 5.678991 7.047394 7.437318 4.477014 3.503306 6.803276 4.948145 4.944067 4.980574 5.129851 5.157108 5.947113 0.965847 0.000000 2.848884 3.452162 1.963772 5.224619 6.409313 6.935229 3.439647 2.879905 6.023989 4.052818 4.645489 4.532159 3.628268 3.677978 4.411640 0.991400 1.562652 0.000000 3.671579 4.288265 3.145406 5.762901 6.560820 7.140355 2.866698 3.185324 5.955359 3.392296 5.443555 5.297438 2.808846 2.932551 3.304432 2.712347 3.185139 1.737271 0.000000 3.129872 3.771421 2.862573 5.163667 5.808601 6.337464 1.905022 2.448597 5.147145 2.425917 4.966675 4.941780 3.050816 2.860891 3.520905 2.940180 3.461556 2.109957 0.976785 0.000000 4.055575 4.469309 3.559022 5.691988 6.457612 7.140796 3.156395 3.562492 5.866484 3.830065 5.406050 5.103107 1.847591 2.121172 2.369619 3.114656 3.758029 2.207774 0.979636 1.532349 0.000000 3.502696 3.591029 3.961124 3.833190 3.687599 4.264534 1.453073 2.588226 2.820552 2.028726 4.192152 4.259833 3.660028 2.812794 3.927124 4.848365 5.577232 4.368816 3.622868 2.786365 3.522632 0.000000 4.765528 4.946263 5.085352 5.181138 4.866856 5.443084 2.375041 3.805510 3.953540 2.642592 5.549894 5.515969 3.633914 2.959109 3.544242 5.720274 6.414272 5.051503 3.854497 3.144444 3.642636 1.409250 0.000000 3.439954 3.239135 3.723450 3.289138 3.511702 4.312507 2.322021 2.797695 2.891533 3.182609 3.519218 3.293746 2.824768 1.868804 3.280437 4.448379 5.322345 4.064852 3.594744 3.015417 3.210427 1.422398 2.309575 0.000000 3.980327 3.880897 4.702723 3.540131 2.795671 3.214258 2.383423 3.180681 1.824827 2.611124 4.189464 4.442306 4.948924 4.030765 5.195093 5.857581 6.559077 5.533748 4.983032 4.095879 4.932982 1.431180 2.298766 2.310148 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0031,2.0306,-.9179;-.6511,2.1828,-.1349;.9533,2.2709,-.6175;-2.3645,1.7235,.8513;-3.5521,.5117,.5051;-4.17,.8204,-.1695;.1569,-.5146,-1.3483;.015,1.0356,-1.1217;-3.0381,-.1937,.0741;.031,-.7758,-2.2692;-1.6487,2.3936,.9855;-1.2281,2.1583,1.8231;2.2244,-1.2844,1.9803;1.2919,-1.2298,1.7107;2.4077,-2.2304,2.041;2.4216,2.4397,-.1709;2.9229,2.9641,-.8085;2.7304,1.5045,-.2847;2.8867,-.2085,-.5283;2.0084,-.3725,-.923;2.8068,-.6044,.3642;-.5347,-1.3948,-.422;-.0418,-2.714,-.4744;-.3488,-.8753,.8891;-1.9402,-1.4356,-.689; 0.7020819 0.5743112 0.4074959 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= 555 RedAO= T EigKep= 5.73D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078583623616 -860.113743966224 -0.035160342608 -860.113904951052 -0.000160984827 -860.114059316743 -0.000154365691 -860.114068059626 -0.000008742883 -860.114068955471 -0.000000895845 -860.114068978798 -0.000000023327 -860.114068988779 -0.000000009981 -860.114068988810 -0.000000000030 -860.114068988851 -0.000000000041 -860.114068989 10 8.571570915281e+02 -3.638568031611e+03 1.121880211425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1390.200S Tue Apr 25 15:48:38 2023 -24.64616 -24.64473 -24.63743 -19.17461 -19.13690 -19.13489 -19.13316 -19.13005 -19.12922 -19.11793 -6.84778 -1.19600 -1.15508 -1.14983 -1.07887 -1.02913 -1.02354 -1.01813 -1.01477 -1.01296 -0.99837 -0.57815 -0.57467 -0.57212 -0.54389 -0.54157 -0.53953 -0.53805 -0.52633 -0.51978 -0.49862 -0.49396 -0.44649 -0.43061 -0.42515 -0.42232 -0.41509 -0.40941 -0.40237 -0.39884 -0.39580 -0.38612 -0.38327 -0.37030 -0.36282 -0.34282 -0.33561 -0.33095 -0.32887 -0.32634 -0.32044 -0.00670 0.01871 0.02417 0.02730 0.05824 0.06649 0.08004 0.09328 0.09482 0.11088 0.12048 0.12485 0.13158 0.13669 0.14004 0.14873 0.15078 0.16188 0.16236 0.17334 0.17547 0.18021 0.18791 0.19083 0.19511 0.20320 0.21495 0.21991 0.22890 0.23159 0.23357 0.24178 0.24311 0.25031 0.25437 0.25801 0.26400 0.26580 0.27350 0.28062 0.28419 0.28895 0.29705 0.30000 0.30230 0.30667 0.31582 0.32306 0.33265 0.34869 0.36185 0.36735 0.37429 0.39388 0.39564 0.40936 0.41694 0.43413 0.44273 0.45026 0.46296 0.47331 0.47672 0.48412 0.49724 0.50376 0.51079 0.52047 0.52850 0.53613 0.54480 0.55001 0.55535 0.56078 0.57222 0.58313 0.58734 0.60039 0.61436 0.63568 0.63611 0.64664 0.64948 0.66123 0.66499 0.67809 0.68490 0.70496 0.70642 0.72200 0.73471 0.75294 0.75710 0.77621 0.79043 0.79368 0.80074 0.80663 0.81363 0.81806 0.83062 0.84092 0.86490 0.87889 0.88489 0.89838 0.90366 0.91359 0.92047 0.93218 0.94506 0.95124 0.96680 0.97605 0.98630 0.99033 0.99689 1.00204 1.01738 1.03350 1.04090 1.04482 1.04924 1.05296 1.06345 1.06506 1.06909 1.07911 1.09139 1.09390 1.10451 1.11567 1.12028 1.12990 1.13288 1.14967 1.16462 1.17197 1.17976 1.18187 1.19277 1.20362 1.22173 1.22406 1.23832 1.24971 1.25219 1.26611 1.26876 1.27559 1.29951 1.30013 1.31562 1.31935 1.32462 1.33641 1.35305 1.35650 1.36521 1.37105 1.37693 1.39443 1.39889 1.41650 1.42185 1.43188 1.44451 1.45509 1.46559 1.47981 1.49610 1.50802 1.51205 1.52270 1.53587 1.54300 1.54513 1.56018 1.56585 1.59177 1.59598 1.62633 1.62875 1.63079 1.64218 1.64310 1.66346 1.67355 1.67475 1.69528 1.71082 1.71513 1.73578 1.75190 1.78164 1.79613 1.80481 1.83638 1.84876 1.85356 1.86532 1.88490 1.91373 1.95287 1.97278 1.99560 2.01920 2.05787 2.08819 2.12388 2.16880 2.20683 2.22418 2.23520 2.24876 2.27185 2.29553 2.30446 2.32913 2.36602 2.38054 2.43541 2.53429 2.57866 2.59726 2.68476 2.69787 2.71146 2.72562 2.73992 2.76393 2.77922 2.79263 2.79957 2.81108 2.81513 2.85072 2.86105 2.87852 2.92082 2.94306 2.97486 3.04477 3.06767 3.13919 3.14561 3.15758 3.16233 3.19246 3.22882 3.23364 3.25800 3.26169 3.28259 3.29460 3.30869 3.31894 3.33442 3.35444 3.35677 3.37793 3.38187 3.40254 3.43636 3.44185 3.45441 3.46487 3.47722 3.47952 3.48873 3.50936 3.51981 3.54074 3.55062 3.56422 3.59402 3.60885 3.64056 3.65576 3.72991 3.75755 3.80263 3.81198 3.82758 3.88431 3.96079 4.00498 4.02066 4.02106 4.02583 4.04294 4.04776 4.09744 4.11619 4.12097 4.14642 4.15951 4.20095 4.21952 4.23303 4.24852 4.27224 4.29427 4.30606 4.30969 4.32673 4.35468 4.39088 4.42949 4.61718 4.63011 4.63196 4.63913 4.66235 4.66885 4.68092 4.68586 4.69140 4.70897 4.72933 4.74480 4.76320 4.76507 4.77913 4.80416 4.83708 4.84892 4.87481 4.88257 4.89654 4.90632 4.91665 4.92241 4.93510 4.96504 4.97948 5.01357 5.01914 5.03799 5.04201 5.06066 5.07227 5.07746 5.09655 5.09813 5.12817 5.15060 5.15476 5.16205 5.16634 5.18348 5.19406 5.24441 5.25528 5.26988 5.28140 5.28785 5.29547 5.31613 5.32361 5.33403 5.36675 5.37636 5.38450 5.38540 5.39927 5.42909 5.44442 5.44557 5.45717 5.47563 5.48025 5.49600 5.52133 5.53961 5.54556 5.56511 5.59018 5.59169 5.60034 5.61167 5.62027 5.62557 5.64465 5.65476 5.69461 5.70457 5.72952 5.75599 5.75961 5.79198 5.81904 5.84317 5.87122 5.88116 5.93251 5.95234 5.97106 6.11090 6.40995 6.45208 6.49714 6.52378 6.57019 6.57920 6.65090 6.65277 6.65656 6.67541 6.69591 6.71581 6.72987 6.73982 6.78693 6.80923 6.81437 6.86351 6.87512 6.92666 6.93383 6.95310 6.95593 6.97396 6.98765 7.00713 7.02099 7.02833 7.03400 7.07129 7.08218 7.10605 7.12164 7.14639 7.16314 7.24853 7.34420 7.36709 7.38651 7.42658 7.44477 7.65312 8.05147 8.07426 14.35504 14.37536 14.37711 14.37963 14.38481 14.39024 14.39963 14.40759 14.41603 14.42148 14.42598 14.43025 14.43839 14.44494 14.45664 14.46698 14.46867 14.49058 14.50536 14.51422 14.59352 14.66381 14.67225 14.67644 14.67786 14.68296 14.69296 14.84450 14.89817 14.99291 15.03853 15.04240 15.07298 15.08114 15.09099 16.02200 19.33734 19.35993 19.36609 19.36878 19.38829 19.40100 19.41315 19.43118 19.44511 19.46986 19.52511 19.55542 19.58433 19.62545 19.63131 49.99065 50.01040 50.01373 50.03313 50.05178 50.06085 50.17996 66.99770 67.05821 67.07144 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.964751 0.675179 0.635116 0.507465 -0.740010 0.298865 -1.049867 0.661306 0.404316 0.314396 -0.786055 0.281908 -0.706686 0.384188 0.289273 -0.846460 0.306283 0.521927 -0.852852 0.429558 0.416675 1.216789 -0.488407 -0.439288 -0.468868 -0.00000 -0.0764 5.3419 -3.4515 6.3604 -70.2235 -72.2648 -62.5285 -1.4749 1.2400 -7.1798 -1.8846 -3.9259 5.8104 -1.4749 1.2400 -7.1798 -47.3695 16.2110 -21.2072 42.6148 26.3125 -30.7088 -4.6524 -1.9337 5.4445 -19.7166 -1523.4596 -1239.4755 -413.5814 -9.0208 100.2318 53.5722 -103.7326 -30.3938 28.4973 -386.8530 -375.5342 -231.5789 -95.3741 -9.4784 -3.3494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.114069 RMSD=2.437e-09 Dipole=1.200764,1.8717342,-1.1474413 Quadrupole=-5.5041429,4.0773285,1.4268144,-0.7936591,-0.7924498,-4.402634 PG=C01 [X(B1F3H14O7)] 0 1.3055720616 1.6068328604 -0.8478032873 0 1.49049625 1.7198422386 0.1607991175 0 1.9914378054 0.9583257923 -1.2477229152 0 0.8380497025 2.0907412575 2.0465018213 0 -0.7668609149 2.3853461713 2.6264011919 0 -1.0154964778 3.3086275945 2.49224192 0 -0.9260659137 0.3276946727 -1.1133285851 0 0.4004683376 1.1567668577 -0.9475462285 0 -1.3271046983 1.8801108973 2.0113236398 0 -1.5574251922 0.7397808316 -1.7164415007 0 1.725580028 1.9182258603 1.644121696 0 2.023937007 1.0817729362 2.0251024898 0 0.5499997386 -3.1667258072 0.1345367687 0 0.1288519516 -2.3836085262 0.527761746 0 -0.1432628949 -3.8385864298 0.1224370718 0 2.8754275316 -0.1460497365 -1.8663385305 0 3.2528682691 0.1388926002 -2.7084824807 0 2.1703984789 -0.8051791355 -2.0929584035 0 0.7070502238 -1.7244983283 -2.2706511039 0 0.0751319591 -1.0330559958 -1.9937096143 0 0.7003259251 -2.3474897197 -1.5146590694 0 -1.558835033 -0.1755755965 0.0940418957 0 -2.4884760566 -1.1985269333 -0.1804079728 0 -0.5344824468 -0.6855629096 0.9389275306 0 -2.2407783799 0.8656248728 0.8005334192