Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF2 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:.2983,1.8409,1.3827;1.062,1.1499,1.5286;.4689,2.2183,.4384;2.6567,.4456,.7249;1.558,-1.4641,-1.8356;1.4518,-1.8291,-.9353;-1.9437,.6881,1.1181;-.595,1.3421,1.3275;.6791,-1.1367,-2.0546;-2.4187,.5554,1.9465;2.2284,.2331,1.5763;1.862,-.666,1.43;1.1258,-2.152,.8216;1.3149,-3.0066,1.2232;.1624,-2.0458,.8638;.8116,2.5985,-.9865;1.5813,2.0017,-1.1528;.0961,2.2274,-1.5159;2.8105,.8106,-1.1327;2.4017,-.0261,-1.4639;3.6125,.9434,-1.6476;-2.1178,-.4036,.1759;-1.6232,-1.6292,.7007;-3.4663,-.5994,-.1388;-1.3955,-.0888,-.9822; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071894/Gau-12751.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071894/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF2/ #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/ CONF2 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 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 13 8 10 22 12 13 14 15 23 17 18 19 20 21 23 24 25 1.0401 1.0311 1.0246 1.4844 1.5141 0.9764 0.9772 0.9631 1.7082 1.8159 1.5135 0.9641 1.4525 0.9818 1.7665 0.963 0.9701 1.8407 0.988 0.9644 1.7117 0.9884 0.9623 1.422 1.3985 1.4007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 6 6 6 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 20 20 10 22 22 4 12 12 12 14 15 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 104.4882 108.92 105.8411 103.7277 99.6506 102.3595 112.3095 121.4219 113.2541 100.5024 105.5192 103.4793 96.2431 121.7391 101.5872 121.4031 107.8689 105.9069 100.5479 104.5954 104.6643 106.7466 119.7533 106.3868 111.5166 111.5175 107.7931 107.324 108.6267 110.0349 124.4151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 5 1 11 13 16 5 1 1 5 1 11 13 16 5 2 3 6 8 12 15 17 20 2 3 6 8 12 15 17 20 11 16 13 7 13 23 19 19 11 16 13 7 13 23 19 19 9 4 3 5 7 1 2 7 9 4 3 5 7 1 2 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.4199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.256 167.8583 179.128 175.3415 174.2727 168.1082 172.5691 173.4142 176.4668 178.4691 185.8207 168.6046 171.4801 177.6708 176.576 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 9 9 9 20 20 20 6 6 9 9 8 8 8 10 10 10 2 2 2 4 4 4 6 12 14 3 3 18 18 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 23 23 23 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 12 14 15 12 14 15 17 21 17 21 23 24 25 23 24 25 6 14 15 6 14 15 22 22 22 20 21 20 21 15 15 15 90.1235 -50.6091 -158.699 60.5684 3.7048 -102.8397 115.2512 8.7066 2.3601 109.7121 -110.8576 -3.5057 -99.5603 127.1173 9.1906 3.7366 -129.5857 112.4876 -99.6595 129.6318 5.97 -124.7387 76.9062 -163.1271 -42.2439 -61.3996 58.567 179.4502 89.5164 -138.0807 -13.3315 -12.9459 119.4569 -115.7938 -53.9842 44.1564 178.2749 89.6862 -147.3048 -16.354 106.655 -74.0474 163.5428 44.606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 807.5356249620 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= 1.86D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 23 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00243 0.00290 0.00327 0.00561 0.00614 0.00696 0.00912 0.01224 0.01490 0.01687 0.01912 0.02110 0.02318 0.02765 0.02912 0.03060 0.03523 0.03752 0.04020 0.04466 0.04761 0.05054 0.05143 0.05523 0.05694 0.05833 0.06276 0.06632 0.06996 0.07200 0.07524 0.07759 0.08451 0.08680 0.09038 0.09239 0.09774 0.10332 0.10612 0.11007 0.11247 0.11655 0.12395 0.13466 0.13663 0.16053 0.18335 0.19436 0.21129 0.26435 0.34319 0.37662 0.39955 0.41528 0.43177 0.45132 0.45381 0.47811 0.49282 0.50726 0.51698 0.52696 0.54482 0.54619 0.54708 0.55043 0.55874 0.63953 -2.72181620e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.94799 1.93126 1.93582 2.89216 2.95050 1.85147 1.84612 1.83558 3.31321 3.55659 2.88653 1.82267 2.73406 1.85637 3.37382 1.82417 1.84063 3.43291 1.86407 1.82627 3.33079 1.86741 1.82364 2.71341 2.66722 2.68868 1.83156 1.89518 1.87652 1.79673 1.76686 1.80002 1.98740 2.08705 1.96844 1.75043 1.84963 1.82179 1.55144 2.22148 1.66236 2.18053 1.91976 1.85645 1.75437 1.89779 1.84062 1.83171 2.13789 1.86253 1.94921 1.96120 1.87852 1.87485 1.89290 1.90598 2.21041 3.08446 3.00171 2.84579 3.12846 3.04251 3.01980 2.91112 2.93792 3.01260 3.14310 2.98170 3.20113 3.00508 2.92416 3.12796 3.05658 1.51443 -0.90599 -2.80344 1.05934 -0.02673 -1.90360 1.95200 0.07513 0.15577 2.06775 -1.83422 0.07776 -1.58023 2.31949 0.33963 0.22689 -2.15658 2.14675 -1.98754 1.96031 -0.15610 -2.49144 1.43098 -2.74388 -0.64482 -0.97746 1.13087 -3.05326 1.51220 -2.39836 -0.13211 -0.28659 2.08603 -1.93090 -0.95246 0.58055 3.06551 1.41554 -2.70112 -0.51408 1.65244 -1.23420 2.89105 0.83304 0.00003 -0.00000 0.00003 -0.00002 0.00002 0.00005 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00008 -0.00002 -0.00015 0.00018 0.00051 0.00002 0.00003 -0.00006 -0.00043 -0.00077 0.00067 -0.00001 0.00012 -0.00004 0.00036 -0.00000 0.00003 -0.00075 0.00002 0.00000 0.00008 0.00005 0.00000 0.00007 -0.00026 -0.00004 -0.00009 -0.00007 -0.00034 -0.00005 0.00004 0.00031 0.00019 0.00023 0.00009 0.00009 -0.00010 0.00001 -0.00016 0.00030 0.00023 -0.00044 0.00027 -0.00001 -0.00032 -0.00041 -0.00013 0.00037 0.00053 -0.00004 -0.00005 0.00003 -0.00009 0.00005 -0.00004 0.00011 -0.00026 -0.00017 0.00013 0.00021 -0.00006 -0.00030 0.00046 0.00026 -0.00032 -0.00018 -0.00016 -0.00002 0.00012 0.00001 -0.00030 -0.00035 0.00012 0.00083 0.00007 0.00049 -0.00027 -0.00000 0.00001 -0.00053 -0.00052 -0.00048 -0.00089 -0.00022 -0.00063 -0.00079 -0.00022 -0.00053 -0.00045 0.00012 -0.00019 0.00047 -0.00043 0.00047 -0.00044 0.00004 0.00008 0.00018 -0.00071 -0.00067 -0.00057 0.00070 0.00072 0.00051 0.00066 0.00068 0.00047 -0.00034 -0.00052 -0.00070 0.00047 0.00109 0.00105 0.00168 0.00053 0.00049 0.00035 0.00006 -0.00004 0.00006 -0.00010 0.00012 0.00005 0.00002 0.00006 -0.00017 -0.00001 -0.00012 0.00001 -0.00005 -0.00002 0.00024 -0.00001 -0.00001 -0.00008 -0.00003 0.00000 0.00015 -0.00000 -0.00002 -0.00001 0.00004 -0.00002 0.00009 0.00007 -0.00001 -0.00010 -0.00024 -0.00012 0.00031 -0.00008 -0.00015 -0.00024 -0.00021 -0.00002 -0.00018 0.00018 0.00007 -0.00027 0.00028 0.00003 -0.00010 0.00011 0.00001 -0.00003 0.00016 0.00014 0.00002 -0.00001 0.00010 -0.00007 0.00000 -0.00004 -0.00013 0.00008 0.00011 0.00027 0.00003 0.00004 -0.00021 -0.00010 0.00016 0.00003 0.00006 -0.00032 -0.00001 0.00025 0.00005 0.00006 0.00003 -0.00008 -0.00013 0.00007 0.00001 0.00009 0.00024 0.00017 0.00032 0.00020 0.00022 0.00004 0.00007 0.00002 0.00040 0.00030 -0.00013 0.00025 0.00015 -0.00001 -0.00026 -0.00018 -0.00044 0.00021 0.00012 0.00013 -0.00003 -0.00011 -0.00010 -0.00011 -0.00019 -0.00015 0.00015 0.00007 0.00012 0.00010 -0.00007 -0.00018 -0.00020 0.00013 -0.00028 0.00005 -0.00011 -0.00006 0.00002 -0.00002 -0.00006 -0.00009 0.00008 0.00063 0.00007 0.00004 -0.00000 -0.00060 -0.00078 0.00055 -0.00000 0.00007 -0.00006 0.00059 -0.00001 0.00003 -0.00084 -0.00001 0.00000 0.00023 0.00005 -0.00001 0.00007 -0.00022 -0.00006 -0.00000 0.00000 -0.00035 -0.00015 -0.00021 0.00019 0.00051 0.00015 -0.00005 -0.00015 -0.00031 -0.00001 -0.00033 0.00048 0.00030 -0.00071 0.00055 0.00002 -0.00041 -0.00030 -0.00012 0.00034 0.00069 0.00011 -0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00008 -0.00038 -0.00009 0.00024 0.00049 -0.00004 -0.00026 0.00025 0.00016 -0.00016 -0.00015 -0.00010 -0.00035 0.00011 0.00025 -0.00025 -0.00029 0.00016 0.00076 -0.00006 0.00056 -0.00026 0.00008 0.00025 -0.00036 -0.00020 -0.00028 -0.00066 -0.00018 -0.00056 -0.00076 0.00018 -0.00023 -0.00058 0.00037 -0.00004 0.00047 -0.00070 0.00029 -0.00087 0.00024 0.00020 0.00031 -0.00074 -0.00078 -0.00067 0.00058 0.00053 0.00037 0.00081 0.00076 0.00059 -0.00024 -0.00059 -0.00088 0.00026 0.00122 0.00078 0.00173 0.00041 0.00043 0.00037 1.94797 1.93120 1.93573 2.89224 2.95113 1.85153 1.84616 1.83558 3.31260 3.55581 2.88708 1.82267 2.73413 1.85631 3.37442 1.82416 1.84066 3.43207 1.86405 1.82628 3.33102 1.86745 1.82363 2.71347 2.66700 2.68862 1.83156 1.89518 1.87616 1.79658 1.76665 1.80021 1.98790 2.08720 1.96838 1.75029 1.84931 1.82177 1.55111 2.22196 1.66265 2.17982 1.92031 1.85647 1.75395 1.89749 1.84050 1.83204 2.13858 1.86263 1.94918 1.96121 1.87852 1.87483 1.89286 1.90606 2.21003 3.08437 3.00196 2.84628 3.12842 3.04225 3.02005 2.91128 2.93777 3.01245 3.14299 2.98136 3.20124 3.00533 2.92391 3.12767 3.05673 1.51518 -0.90605 -2.80288 1.05908 -0.02665 -1.90335 1.95164 0.07494 0.15549 2.06708 -1.83440 0.07719 -1.58099 2.31967 0.33940 0.22632 -2.15620 2.14671 -1.98707 1.95961 -0.15581 -2.49232 1.43122 -2.74368 -0.64451 -0.97820 1.13009 -3.05393 1.51278 -2.39783 -0.13174 -0.28578 2.08679 -1.93031 -0.95270 0.57997 3.06463 1.41581 -2.69990 -0.51331 1.65417 -1.23379 2.89148 0.83341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000016 0.001509 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.348524e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 13 8 10 22 12 13 14 15 23 17 18 19 20 21 23 24 25 1.0308 1.022 1.0244 1.5305 1.5613 0.9798 0.9769 0.9713 1.7533 1.8821 1.5275 0.9645 1.4468 0.9823 1.7853 0.9653 0.974 1.8166 0.9864 0.9664 1.7626 0.9882 0.965 1.4359 1.4114 1.4228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 6 6 6 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 20 20 10 22 22 4 12 12 12 14 15 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 104.9405 108.5858 107.5166 102.9451 101.2336 103.1335 113.8694 119.579 112.7832 100.2924 105.9758 104.3807 88.8911 127.2815 95.2461 124.9349 109.9943 106.3667 100.5179 108.7355 105.4597 104.949 122.4922 106.7148 111.6815 112.3684 107.6314 107.4212 108.455 109.2048 126.6474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 1 11 13 16 5 1 1 5 1 11 13 16 2 3 6 8 12 15 17 20 2 3 6 8 12 15 17 11 16 13 7 13 23 19 19 11 16 13 7 13 23 19 9 4 3 5 7 1 2 7 9 4 3 5 7 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.7268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.9856 163.0519 179.2473 174.3228 173.0219 166.7949 168.3305 172.6091 180.0863 170.8391 183.4115 172.1783 167.5421 179.2189 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 9 9 9 20 20 20 6 6 9 9 8 8 8 10 10 10 2 2 2 4 4 4 6 12 14 3 3 18 18 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 23 23 23 19 19 19 19 23 23 10 22 10 22 4 12 4 12 17 18 17 18 12 14 15 12 14 15 17 21 17 21 23 24 25 23 24 25 6 14 15 6 14 15 22 22 22 20 21 20 21 15 15 86.7702 -51.9092 -160.6252 60.6954 -1.5315 -109.068 111.8413 4.3048 8.9249 118.4732 -105.0931 4.4552 -90.5403 132.897 19.4596 13.0 -123.5627 122.9998 -113.8775 112.3174 -8.944 -142.7491 81.9889 -157.2129 -36.9456 -56.0043 64.7938 -174.9389 86.6427 -137.4158 -7.5693 -16.4206 119.5209 -110.6326 -54.572 33.2633 175.6409 81.1046 -154.7627 -29.4547 94.678 -70.7146 165.6452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0260623456 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:.2983,1.8409,1.3827;1.062,1.1499,1.5286;.4689,2.2183,.4384;2.6567,.4456,.7249;1.558,-1.4641,-1.8356;1.4518,-1.8291,-.9353;-1.9437,.6881,1.1181;-.595,1.3421,1.3275;.6791,-1.1367,-2.0546;-2.4187,.5554,1.9465;2.2284,.2331,1.5763;1.862,-.666,1.43;1.1258,-2.152,.8216;1.3149,-3.0066,1.2232;.1624,-2.0458,.8638;.8116,2.5985,-.9865;1.5813,2.0017,-1.1528;.0961,2.2274,-1.5159;2.8105,.8107,-1.1327;2.4017,-.0261,-1.4639;3.6125,.9434,-1.6476;-2.1178,-.4036,.1759;-1.6231,-1.6292,.7007;-3.4663,-.5994,-.1388;-1.3955,-.0888,-.9822; 0.000000 1.040132 0.000000 1.031130 1.637604 0.000000 2.818066 1.919691 2.830402 0.000000 4.781949 4.289152 4.462845 3.377946 0.000000 4.491355 3.885510 4.385679 3.063105 0.977223 0.000000 2.534898 3.068541 2.936624 4.623582 5.061396 4.699131 0.000000 1.024637 1.680146 1.640095 3.426429 4.744976 4.400642 1.513471 0.000000 4.563574 4.267856 4.185105 3.760386 0.963086 1.526166 4.502774 4.382488 0.000000 3.058214 3.555726 3.657535 5.221538 5.847774 5.382483 0.964149 2.080394 5.335601 0.000000 2.519452 1.484384 2.886467 0.976439 3.869184 3.341209 4.221797 3.043567 4.178492 4.672962 0.000000 2.954936 1.986758 3.353041 1.537626 3.375372 2.667506 4.051473 3.174845 3.709847 4.481423 0.981804 0.000000 4.116135 3.377344 4.435953 3.016779 2.778659 1.815909 4.192350 3.927525 3.082735 4.599836 2.733841 1.766464 0.000000 4.955443 4.175320 5.350744 3.737160 3.434338 2.462637 4.927494 4.750696 3.826869 5.210597 3.384419 2.412542 0.962961 0.000000 3.923528 3.385815 4.296184 3.528219 3.093994 2.224042 3.460434 3.502335 3.100117 3.821052 3.157424 2.261238 0.970127 1.542893 0.000000 2.539874 2.913284 1.514135 3.311866 4.216948 4.473914 3.958656 2.985294 3.887168 4.817924 3.764376 4.195192 5.092714 6.045926 5.041340 0.000000 2.846218 2.861034 1.953587 2.665333 3.532476 3.839126 4.394097 3.365009 3.387706 5.262868 3.315849 3.723725 4.621627 5.549714 4.739462 0.988024 0.000000 2.931299 3.370941 1.989594 3.840982 3.983279 4.316255 3.669887 3.057186 3.456489 4.594384 4.252744 4.490925 5.069898 6.031830 4.891625 0.964355 1.545506 0.000000 3.701306 3.202348 3.151672 1.899382 2.690212 2.975423 5.261492 4.234639 3.030627 6.073808 2.830356 3.105987 3.928751 4.728444 4.376962 2.685745 1.711713 3.085786 0.000000 4.001640 3.483258 3.520215 2.253554 1.708200 2.105372 5.104845 4.317871 2.133015 5.933434 3.056115 3.012494 3.372154 4.157538 3.809490 3.105603 2.209479 3.224433 0.988372 0.000000 4.579575 4.078796 3.982423 2.605814 3.170534 3.586440 6.211761 5.168508 3.618983 7.031655 3.579634 3.889172 4.675743 5.396539 5.210168 3.319880 2.343266 3.745875 0.962308 1.561915 0.000000 3.511665 3.788678 3.692416 4.880455 4.322288 4.001084 1.452493 2.586976 3.651792 2.035956 4.610399 4.180950 3.740926 4.433465 2.892962 4.352679 4.608086 3.832237 5.241658 4.822636 6.162502 0.000000 4.024780 3.952066 4.387298 4.756363 4.071781 3.488772 2.376338 3.206023 3.624178 2.637704 4.366833 3.688639 2.800792 3.286682 1.840730 5.162234 5.185315 4.768933 5.382497 4.843046 6.288476 1.422019 0.000000 4.737390 5.132827 4.874246 6.271369 5.373101 5.131670 2.357077 3.763516 4.598229 2.603773 6.005367 5.554873 4.941675 5.523538 4.032955 5.408013 5.768237 4.751670 6.509569 6.043070 7.400468 1.398541 2.272103 0.000000 3.490828 3.725314 3.288897 4.429534 3.367893 3.337309 2.305471 2.832494 2.559731 3.168473 4.447719 4.094274 3.723887 4.552287 3.108774 3.477584 3.641559 2.806225 4.303752 3.828206 5.156442 1.400724 2.292720 2.293512 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:-.4839,-1.8337,1.2874;-1.0486,-1.0113,1.5819;-.8719,-2.0976,.3692;-2.5544,.0662,1.0752;-1.4639,1.8863,-1.5532;-1.1472,2.1547,-.6685;1.8893,-1.1569,.708;.4778,-1.5291,1.1076;-.7201,1.3998,-1.9243;2.5005,-1.1866,1.4531;-1.9675,.1224,1.8535;-1.4408,.9336,1.6849;-.4992,2.274,1.0236;-.4359,3.1177,1.4835;.4133,1.9667,.905;-1.4987,-2.2934,-.9951;-2.1365,-1.539,-1.0111;-.8073,-2.042,-1.6186;-3.0605,-.1228,-.7457;-2.5342,.6323,-1.1059;-3.9401,-.0477,-1.1286;2.153,-.0598,-.2067;2.0206,1.2005,.4386;3.449,-.1267,-.7279;1.2143,-.1322,-1.2438; 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0.8404732 0.5131399 0.4497093 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= 1.82D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -2.73241867e+00 8.72302434e-01 8.77037309e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.001059144 0.001108888 -0.000057005 -0.002276977 0.001998014 0.000312736 -0.000085045 -0.001077846 0.002518362 0.001130832 0.000909349 -0.002302399 0.001920964 -0.000604297 -0.001426965 -0.000138516 -0.001119138 0.002747339 -0.000268580 0.001924630 0.002413877 -0.000331388 -0.000173993 -0.000481353 -0.003956484 0.001029322 -0.001317743 -0.000455153 -0.000979677 -0.000150057 0.001778172 -0.000564805 0.001582995 -0.000269415 -0.001784146 -0.000239969 0.001709303 0.000867925 -0.000652702 0.000991055 -0.002399590 0.001143121 -0.004586539 0.000680172 -0.000149024 0.000431593 0.002342014 -0.000971178 0.001232929 -0.000728918 0.000122103 -0.002318434 -0.000048633 -0.001886373 0.000061166 0.001099454 0.002495782 0.000225414 -0.000840745 -0.000676992 0.002409724 0.000488008 -0.001281978 0.001611768 0.005673249 0.004268032 0.004734097 -0.008134909 0.004174358 -0.010268591 -0.001266391 -0.002749340 0.005658962 0.001602064 -0.007435628 0.010268591 0.002611520 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.077042505981 -860.077044379470 -0.000001873489 -860.077044372250 0.000000007220 -860.077044404980 -0.000000032730 -860.077044405394 -0.000000000414 -860.077044405445 -0.000000000051 -860.077044405 6 8.572826660308e+02 -3.659964805603e+03 1.132298169244e+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) PT10597.400S Tue Apr 25 12:45:21 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 -0.748621 0.499212 0.469066 0.349803 -0.665553 0.379505 -0.860550 0.560974 0.305714 0.333652 -0.682261 0.396500 -0.694570 0.358696 0.323739 -0.670438 0.424717 0.310654 -0.798529 0.436013 0.357462 0.998146 -0.465067 -0.457015 -0.461247 -0.00000 -24.64563 -24.64466 -24.63708 -19.17310 -19.13880 -19.13643 -19.13217 -19.12851 -19.12544 -19.12385 -6.85550 -1.19686 -1.15567 -1.15012 -1.07813 -1.03224 -1.02718 -1.01847 -1.01440 -1.01048 -1.00347 -0.58072 -0.57664 -0.56510 -0.55354 -0.54821 -0.53909 -0.53395 -0.52903 -0.52257 -0.50060 -0.49544 -0.44204 -0.44072 -0.42466 -0.42008 -0.41608 -0.41177 -0.40232 -0.39963 -0.39141 -0.38739 -0.37877 -0.36920 -0.36275 -0.33666 -0.33575 -0.33202 -0.33084 -0.32602 -0.32380 -0.00490 0.02091 0.02590 0.03224 0.05692 0.07328 0.07835 0.08726 0.10897 0.11036 0.12353 0.12429 0.13404 0.14164 0.14607 0.15485 0.16141 0.16477 0.17684 0.18140 0.19280 0.19637 0.20065 0.20632 0.21201 0.21891 0.22246 0.23419 0.23543 0.23690 0.24042 0.24760 0.25122 0.25908 0.26709 0.27062 0.27845 0.28143 0.28634 0.28954 0.29069 0.29811 0.30532 0.30775 0.31118 0.31456 0.32576 0.34320 0.35282 0.36117 0.36983 0.38906 0.40413 0.42507 0.42900 0.44249 0.44595 0.46112 0.48735 0.49647 0.50753 0.51137 0.51507 0.52496 0.54353 0.56278 0.56781 0.57048 0.57834 0.58544 0.59591 0.60072 0.61512 0.63514 0.65417 0.65852 0.67702 0.68254 0.69236 0.75898 0.93205 0.94449 0.95511 0.96257 0.97694 0.97992 0.99250 1.00552 1.01091 1.01331 1.02848 1.03851 1.04342 1.05297 1.06681 1.07920 1.08218 1.09999 1.10599 1.11556 1.12061 1.14363 1.18841 1.20639 1.21366 1.26025 1.27846 1.28409 1.30325 1.30728 1.32446 1.32922 1.33852 1.35074 1.36340 1.36669 1.37801 1.38274 1.39554 1.40201 1.41199 1.41781 1.42190 1.43879 1.44022 1.47626 1.48943 1.49592 1.51006 1.53616 1.54590 1.55419 1.56828 1.58074 1.60681 1.60912 1.62379 1.62947 1.64425 1.68518 1.69191 1.70602 1.73650 1.76597 1.77515 1.80152 1.82389 1.83206 1.89153 1.95889 2.01911 2.02881 2.03028 2.05010 2.05258 2.11068 2.15564 2.18369 2.20304 2.21927 2.26067 2.28914 2.29824 2.31883 2.34935 2.36403 2.40780 2.41468 2.43974 2.49058 2.53632 2.55127 2.61679 2.65133 2.67944 2.70221 2.71018 2.73349 2.76297 2.79772 2.81399 2.84975 2.86267 2.91655 3.07835 3.09771 3.10288 3.10828 3.11698 3.12452 3.12917 3.15652 3.16349 3.16848 3.18668 3.19502 3.21660 3.27369 3.30560 3.31127 3.31495 3.34049 3.34510 3.37529 3.50338 3.52398 3.66295 3.68119 3.71181 3.72294 3.74522 3.79062 3.80348 3.81362 3.81692 3.83212 3.84531 3.86261 3.87071 3.88248 3.89273 3.91655 3.92291 3.92363 3.94098 3.94489 3.95703 3.96434 4.09232 4.21441 4.23949 4.36469 4.64472 4.66735 4.97884 4.98276 5.00400 5.02018 5.03297 5.06715 5.16303 5.30275 5.37914 5.40297 5.44079 5.45706 5.48555 5.55058 5.63774 5.64911 5.66117 5.66733 5.70066 5.73321 5.76747 6.30634 6.31995 6.35543 6.40197 6.42015 6.45961 6.49026 6.62390 6.66304 14.54694 49.88180 49.90103 49.91256 49.91741 49.93305 49.94614 49.97119 66.83062 66.84604 66.85005 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 -0.702499 0.482231 0.468672 0.356585 -0.667941 0.351898 -0.837047 0.560945 0.315899 0.335809 -0.705811 0.403755 -0.710637 0.367444 0.323950 -0.675984 0.408558 0.314340 -0.775271 0.413392 0.360751 1.010855 -0.471165 -0.457201 -0.471528 -0.00000 -2.48284348e+00 9.50080227e-01 9.44932243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3108 2.4149 2.4018 7.1712 -77.6087 -62.8532 -70.7583 -1.8088 18.5765 7.4872 -7.2020 7.5535 -0.3516 -1.8088 18.5765 7.4872 -99.9680 61.6535 0.3169 13.0111 16.2950 -5.6223 14.1943 -11.9410 16.3544 -6.4663 -1581.5327 -737.5360 -602.6884 -34.6412 207.8443 -34.4554 110.3338 64.7062 41.3316 -471.2252 -344.4284 -233.4179 -40.4336 2.2234 13.2209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0770444 8.176E-9 2.569E-5 -5.3104407,1.5926455,3.7177952,-6.4593136,-10.0882216,-9.3758884 C01 [X(B1F3H14O7)] 2.7329926 0.0034464 0.7005716 0.000021605 0.000034315 0.000005015 0.000035600 -0.000036298 -0.000004453 -0.000008288 -0.000017554 0.000010722 0.000011969 0.000027188 -0.000045544 0.000036381 -0.000008562 -0.000045911 0.000007931 0.000027963 0.000031884 0.000030719 0.000010484 0.000019066 -0.000038236 -0.000013767 -0.000032955 -0.000029288 0.000015417 0.000017612 -0.000032923 -0.000027163 -0.000013362 -0.000011697 -0.000032961 0.000076863 0.000018039 0.000027491 0.000003286 -0.000054449 -0.000026045 -0.000044888 0.000015519 0.000030416 0.000024912 0.000003037 -0.000013266 0.000000424 0.000008736 0.000004922 -0.000017452 -0.000025964 0.000008494 0.000017458 0.000000528 -0.000000960 -0.000002610 0.000018160 -0.000006325 -0.000058942 -0.000025642 -0.000009564 0.000016420 0.000000941 -0.000000554 0.000025241 0.000049922 0.000041315 0.000003326 -0.000019935 -0.000002902 -0.000008660 0.000006716 -0.000008725 0.000006146 -0.000019379 -0.000023359 0.000016401 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:.2789,1.8196,1.3389;1.043,1.1412,1.4748;.4631,2.2449,.4281;2.6551,.4223,.6248;1.2407,-1.338,-1.7036;1.3448,-1.803,-.8508;-1.9381,.5853,1.0782;-.6045,1.306,1.2663;.3614,-.933,-1.6248;-2.3912,.3808,1.9048;2.2616,.2155,1.4979;1.9104,-.6964,1.3975;1.1417,-2.249,.9663;1.335,-3.0968,1.3855;.1723,-2.154,.9735;.9207,2.7661,-.9708;1.6394,2.1225,-1.1765;.2216,2.5856,-1.6132;2.8251,.8184,-1.1814;2.3263,.0215,-1.486;3.6348,.8559,-1.7052;-2.0438,-.4785,.1033;-1.558,-1.7253,.624;-3.3733,-.6873,-.3218;-1.2454,-.1168,-1.0174; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF2 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:.2789,1.8196,1.3389;1.043,1.1412,1.4748;.4631,2.2449,.4281;2.6551,.4223,.6248;1.2407,-1.338,-1.7036;1.3448,-1.803,-.8508;-1.9381,.5853,1.0782;-.6045,1.306,1.2663;.3614,-.933,-1.6248;-2.3912,.3808,1.9048;2.2616,.2155,1.4979;1.9104,-.6964,1.3975;1.1417,-2.249,.9663;1.335,-3.0968,1.3855;.1723,-2.154,.9735;.9207,2.7661,-.9708;1.6394,2.1225,-1.1765;.2216,2.5856,-1.6132;2.8251,.8184,-1.1814;2.3263,.0215,-1.486;3.6348,.8559,-1.7052;-2.0438,-.4784,.1033;-1.558,-1.7253,.624;-3.3733,-.6873,-.3218;-1.2454,-.1168,-1.0174; Optimization 7H2O-BF3/ CONF2 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/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 15 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 20 13 8 10 22 12 13 14 15 23 17 18 19 20 21 23 24 25 1.0308 1.022 1.0244 1.5305 1.5613 0.9798 0.9769 0.9713 1.7533 1.8821 1.5275 0.9645 1.4468 0.9823 1.7853 0.9653 0.974 1.8166 0.9864 0.9664 1.7626 0.9882 0.965 1.4359 1.4114 1.4228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 6 6 6 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 20 20 10 22 22 4 12 12 12 14 15 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 104.9405 108.5858 107.5166 102.9451 101.2336 103.1335 113.8694 119.579 112.7832 100.2924 105.9758 104.3807 88.8911 127.2815 95.2461 124.9349 109.9943 106.3667 100.5179 108.7355 105.4597 104.949 122.4922 106.7148 111.6815 112.3684 107.6314 107.4212 108.455 109.2048 126.6474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 5 1 11 13 16 5 1 1 5 1 11 13 16 5 2 3 6 8 12 15 17 20 2 3 6 8 12 15 17 20 11 16 13 7 13 23 19 19 11 16 13 7 13 23 19 19 9 4 3 5 7 1 2 7 9 4 3 5 7 1 2 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.7268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9856 163.0519 179.2473 174.3228 173.0219 166.7949 168.3305 172.6091 180.0863 170.8391 183.4115 172.1783 167.5421 179.2189 175.1289 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 9 9 9 20 20 20 6 6 9 9 8 8 8 10 10 10 2 2 2 4 4 4 6 12 14 3 3 18 18 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 23 23 23 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 12 14 15 12 14 15 17 21 17 21 23 24 25 23 24 25 6 14 15 6 14 15 22 22 22 20 21 20 21 15 15 15 86.7702 -51.9092 -160.6252 60.6954 -1.5315 -109.068 111.8413 4.3048 8.9249 118.4732 -105.0931 4.4552 -90.5403 132.897 19.4596 13.0 -123.5627 122.9998 -113.8775 112.3174 -8.944 -142.7491 81.9889 -157.2129 -36.9456 -56.0043 64.7938 -174.9389 86.6427 -137.4158 -7.5693 -16.4206 119.5209 -110.6326 -54.572 33.2633 175.6409 81.1046 -154.7627 -29.4547 94.678 -70.7146 165.6452 47.7297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00100 0.00122 0.00169 0.00180 0.00254 0.00279 0.00366 0.00385 0.00439 0.00688 0.00708 0.00778 0.00796 0.00874 0.01062 0.01120 0.01228 0.01317 0.01373 0.01403 0.01471 0.01620 0.01653 0.01763 0.01919 0.02015 0.02044 0.02468 0.02629 0.02709 0.03005 0.03189 0.03363 0.03564 0.03891 0.04706 0.05193 0.05854 0.06044 0.06600 0.06881 0.07330 0.07871 0.08048 0.08621 0.11568 0.12977 0.13218 0.16585 0.19865 0.23779 0.24639 0.29496 0.32693 0.35133 0.36180 0.38169 0.43027 0.44408 0.45176 0.45697 0.48336 0.49428 0.49688 0.52291 0.52698 0.52768 0.52775 Angle between quadratic step and forces= 69.16 degrees. 1 2 3 0.00236460 0.00000882 0.00000000 0.00000805 0.00000289 0.00000289 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.94799 1.93126 1.93582 2.89216 2.95050 1.85147 1.84612 1.83558 3.31321 3.55659 2.88653 1.82267 2.73406 1.85637 3.37382 1.82417 1.84063 3.43291 1.86407 1.82627 3.33079 1.86741 1.82364 2.71341 2.66722 2.68868 1.83156 1.89518 1.87652 1.79673 1.76686 1.80002 1.98740 2.08705 1.96844 1.75043 1.84963 1.82179 1.55144 2.22148 1.66236 2.18053 1.91976 1.85645 1.75437 1.89779 1.84062 1.83171 2.13789 1.86253 1.94921 1.96120 1.87852 1.87485 1.89290 1.90598 2.21041 3.08446 3.00171 2.84579 3.12846 3.04251 3.01980 2.91112 2.93792 3.01260 3.14310 2.98170 3.20113 3.00508 2.92416 3.12796 3.05658 1.51443 -0.90599 -2.80344 1.05934 -0.02673 -1.90360 1.95200 0.07513 0.15577 2.06775 -1.83422 0.07776 -1.58023 2.31949 0.33963 0.22689 -2.15658 2.14675 -1.98754 1.96031 -0.15610 -2.49144 1.43098 -2.74388 -0.64482 -0.97746 1.13087 -3.05326 1.51220 -2.39836 -0.13211 -0.28659 2.08603 -1.93090 -0.95246 0.58055 3.06551 1.41554 -2.70112 -0.51408 1.65244 -1.23420 2.89105 0.83304 0.00003 -0.00000 0.00003 -0.00002 0.00002 0.00005 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 -0.00036 0.00012 -0.00152 0.00153 0.00020 0.00000 0.00009 -0.00127 -0.00031 -0.00057 -0.00000 -0.00013 0.00005 0.00026 -0.00003 -0.00000 -0.00053 -0.00017 0.00000 0.00127 0.00007 -0.00004 0.00003 0.00006 -0.00016 0.00031 0.00008 -0.00021 -0.00027 -0.00054 -0.00008 0.00258 0.00116 -0.00013 -0.00079 -0.00192 0.00003 -0.00178 0.00590 0.00196 -0.00697 0.00326 0.00009 -0.00056 0.00015 -0.00008 -0.00029 0.00335 0.00019 0.00006 -0.00006 0.00022 -0.00019 -0.00004 0.00000 -0.00352 0.00016 -0.00010 0.00059 -0.00008 0.00020 0.00027 -0.00029 0.00035 0.00086 0.00021 -0.00231 -0.00014 0.00131 -0.00059 -0.00052 0.00044 0.00201 -0.00269 0.00228 -0.00242 0.00027 0.00091 0.00034 0.00099 -0.00047 -0.00077 -0.00066 -0.00095 -0.00181 0.00545 0.00138 -0.00205 0.00521 0.00114 0.00055 -0.00347 0.00016 -0.00386 0.00394 0.00370 0.00382 -0.00175 -0.00198 -0.00187 0.00183 0.00392 0.00031 0.00289 0.00499 0.00138 -0.00255 -0.00419 -0.01033 -0.00030 0.00223 -0.00011 0.00242 0.00345 0.00361 0.00373 0.00046 -0.00036 0.00012 -0.00152 0.00153 0.00020 0.00000 0.00009 -0.00127 -0.00031 -0.00057 -0.00000 -0.00013 0.00005 0.00026 -0.00003 -0.00000 -0.00053 -0.00017 0.00000 0.00127 0.00007 -0.00004 0.00003 0.00006 -0.00016 0.00032 0.00008 -0.00021 -0.00027 -0.00054 -0.00008 0.00258 0.00116 -0.00014 -0.00079 -0.00192 0.00003 -0.00178 0.00589 0.00195 -0.00696 0.00326 0.00008 -0.00057 0.00015 -0.00008 -0.00029 0.00335 0.00019 0.00007 -0.00006 0.00022 -0.00019 -0.00004 0.00000 -0.00352 0.00016 -0.00010 0.00059 -0.00008 0.00020 0.00027 -0.00029 0.00035 0.00086 0.00021 -0.00232 -0.00014 0.00130 -0.00059 -0.00052 0.00043 0.00201 -0.00270 0.00228 -0.00242 0.00027 0.00091 0.00034 0.00099 -0.00047 -0.00077 -0.00066 -0.00095 -0.00181 0.00546 0.00137 -0.00205 0.00522 0.00113 0.00055 -0.00347 0.00016 -0.00386 0.00394 0.00370 0.00381 -0.00175 -0.00198 -0.00187 0.00182 0.00393 0.00031 0.00289 0.00499 0.00138 -0.00256 -0.00419 -0.01033 -0.00030 0.00223 -0.00011 0.00242 0.00345 0.00361 0.00373 1.94845 1.93090 1.93594 2.89064 2.95203 1.85166 1.84612 1.83567 3.31193 3.55628 2.88597 1.82267 2.73392 1.85642 3.37408 1.82414 1.84063 3.43238 1.86390 1.82627 3.33206 1.86748 1.82360 2.71344 2.66728 2.68852 1.83187 1.89526 1.87630 1.79646 1.76632 1.79994 1.98997 2.08820 1.96830 1.74965 1.84771 1.82182 1.54967 2.22737 1.66431 2.17357 1.92302 1.85652 1.75380 1.89795 1.84053 1.83141 2.14124 1.86271 1.94928 1.96114 1.87874 1.87467 1.89285 1.90599 2.20689 3.08462 3.00161 2.84638 3.12837 3.04271 3.02007 2.91083 2.93827 3.01346 3.14331 2.97939 3.20099 3.00638 2.92357 3.12744 3.05701 1.51643 -0.90869 -2.80115 1.05691 -0.02646 -1.90268 1.95234 0.07612 0.15530 2.06698 -1.83487 0.07681 -1.58204 2.32495 0.34101 0.22484 -2.15135 2.14789 -1.98699 1.95684 -0.15594 -2.49530 1.43492 -2.74018 -0.64101 -0.97921 1.12888 -3.05513 1.51402 -2.39443 -0.13180 -0.28371 2.09102 -1.92953 -0.95502 0.57637 3.05518 1.41524 -2.69889 -0.51420 1.65486 -1.23075 2.89467 0.83677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000016 0.010813 0.002366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.397853e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.3227169943 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) -0.0263947904 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.030832 0.000000 1.021978 1.627963 0.000000 2.847550 1.959100 2.857487 0.000000 4.489073 4.035823 4.240951 3.243508 0.000000 4.365090 3.764065 4.335744 2.974298 0.976924 0.000000 2.550740 3.058349 2.990460 4.618397 4.641428 4.494764 0.000000 1.024393 1.668869 1.650460 3.437663 4.383613 4.236534 1.527487 0.000000 4.045543 3.791366 3.784639 3.486894 0.971349 1.524156 3.859935 3.782113 0.000000 3.085367 3.543572 3.715193 5.206243 5.400527 5.130305 0.964516 2.110887 4.664801 0.000000 2.555283 1.530466 2.915057 0.979753 3.702087 3.229842 4.236833 3.075335 3.831621 4.673505 0.000000 2.999204 2.033452 3.418413 1.550163 3.236820 2.568967 4.068896 3.217416 3.404351 4.463360 0.982348 0.000000 4.175655 3.429498 4.576583 3.089140 2.822838 1.882066 4.186988 3.972052 3.009064 4.503067 2.758757 1.785349 0.000000 5.028689 4.248923 5.496386 3.834712 3.555969 2.583592 4.936154 4.812542 3.832958 5.123269 3.441302 2.468421 0.965309 0.000000 3.991713 3.444928 4.442107 3.594851 2.995762 2.196841 3.459585 3.558207 2.877104 3.723443 3.202317 2.307678 0.974018 1.552552 0.000000 2.577276 2.938767 1.561339 3.323716 4.181213 4.590312 4.138483 3.076143 3.797851 4.992705 3.794440 4.310073 5.380702 6.332180 5.342980 0.000000 2.875696 2.889290 1.993261 2.677060 3.522960 3.949973 4.499432 3.415960 3.342163 5.364040 3.343032 3.826808 4.893739 5.822066 5.006264 0.986422 0.000000 3.050362 3.506703 2.083524 3.950945 4.054753 4.593768 3.988648 3.257494 3.521381 4.905509 4.411091 4.763133 5.556387 6.520802 5.399737 0.966421 1.554098 0.000000 3.719903 3.214947 3.194458 1.856933 2.726278 3.028592 5.277194 4.241662 3.055131 6.076683 2.803542 3.127601 4.105530 4.913001 4.529458 2.732167 1.762578 3.176110 0.000000 3.924895 3.415693 3.475440 2.173464 1.753273 2.166955 5.007850 4.220776 2.188931 5.820769 2.990879 3.000421 3.545714 4.353310 3.927023 3.126340 2.231996 3.319742 0.988189 0.000000 4.632168 4.112312 4.066883 2.564471 3.247220 3.611639 6.235208 5.196545 3.731206 7.040593 3.543358 3.874198 4.795072 5.519466 5.312576 3.399169 2.421858 3.827533 0.965028 1.567272 0.000000 3.493137 3.746005 3.715720 4.812728 3.846005 3.761263 1.446801 2.570648 2.996252 2.025906 4.578529 4.166285 3.745198 4.462701 2.911306 4.524244 4.687012 4.179330 5.199833 4.676913 6.107133 0.000000 4.056048 3.963136 4.459405 4.728925 3.660738 3.256910 2.385363 3.242048 3.060851 2.602007 4.372720 3.699642 2.771255 3.290981 1.816615 5.372178 5.317011 5.172649 5.379774 4.753065 6.249256 1.435872 0.000000 4.730836 5.106432 4.886563 6.202337 4.860279 4.877009 2.374788 3.763209 3.963067 2.657688 5.989946 5.556460 4.948078 5.557802 4.049796 5.548486 5.809672 5.030220 6.436349 5.860354 7.308130 1.411431 2.295080 0.000000 3.409483 3.609768 3.253569 4.266230 2.853571 3.095163 2.316151 2.765910 1.901751 3.178007 4.328537 4.015793 3.765561 4.616569 3.181816 3.606209 3.655274 3.132045 4.179717 3.604945 5.023431 1.422787 2.319369 2.310327 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:-.6761,-1.555,1.5081;-1.1588,-.6542,1.6426;-1.096,-1.9559,.6671;-2.5436,.499,.8742;-.9296,1.529,-1.744;-.7746,2.0589,-.938;1.7717,-1.1461,.9187;.31,-1.3695,1.302;-.2248,.8618,-1.7046;2.3627,-1.0478,1.6746;-2.0022,.6224,1.6814;-1.3908,1.3573,1.4552;-.221,2.5343,.7968;-.0789,3.4246,1.1418;.6595,2.1241,.7248;-1.8624,-2.3895,-.6223;-2.3547,-1.5595,-.8268;-1.2253,-2.4949,-1.3414;-3.0488,.0604,-.858;-2.3605,.6243,-1.288;-3.8843,.2579,-1.2986;2.0958,-.2461,-.1667;2.1041,1.1235,.2643;3.3602,-.5191,-.7314;1.0944,-.3977,-1.1659; 0.8404732 0.5131399 0.4497093 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= 1.82D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.077044405426 -860.077044405 1 8.572826695203e+02 -3.659964831854e+03 1.132298192007e+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= 3.56D+01 9.40D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.56D+00 1.55D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.53D-02 1.64D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.55D-05 7.83D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.21D-07 3.61D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.41D-10 1.03D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.41D-13 2.75D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.21D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.290 -0.930 93.691 1.517 2.338 90.882 91.911 -1.048 87.886 1.754 2.714 85.559 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4427.800S Tue Apr 25 12:54:36 2023 -24.64563 -24.64466 -24.63708 -19.17310 -19.13880 -19.13643 -19.13217 -19.12851 -19.12544 -19.12385 -6.85550 -1.19686 -1.15567 -1.15012 -1.07813 -1.03224 -1.02718 -1.01847 -1.01440 -1.01048 -1.00347 -0.58072 -0.57664 -0.56510 -0.55354 -0.54821 -0.53909 -0.53395 -0.52903 -0.52257 -0.50060 -0.49544 -0.44204 -0.44072 -0.42466 -0.42008 -0.41608 -0.41177 -0.40232 -0.39963 -0.39141 -0.38739 -0.37877 -0.36920 -0.36275 -0.33666 -0.33575 -0.33202 -0.33084 -0.32602 -0.32380 -0.00490 0.02091 0.02590 0.03224 0.05692 0.07328 0.07835 0.08726 0.10897 0.11036 0.12353 0.12429 0.13404 0.14164 0.14607 0.15485 0.16141 0.16477 0.17684 0.18140 0.19280 0.19637 0.20065 0.20632 0.21201 0.21891 0.22246 0.23419 0.23543 0.23690 0.24042 0.24760 0.25122 0.25908 0.26709 0.27062 0.27845 0.28143 0.28634 0.28954 0.29069 0.29811 0.30532 0.30775 0.31118 0.31456 0.32576 0.34320 0.35282 0.36117 0.36983 0.38906 0.40413 0.42507 0.42900 0.44249 0.44595 0.46112 0.48735 0.49647 0.50753 0.51137 0.51507 0.52496 0.54353 0.56278 0.56781 0.57048 0.57834 0.58544 0.59591 0.60072 0.61512 0.63514 0.65417 0.65852 0.67702 0.68254 0.69236 0.75898 0.93205 0.94449 0.95511 0.96257 0.97694 0.97992 0.99250 1.00552 1.01091 1.01331 1.02848 1.03851 1.04342 1.05297 1.06681 1.07920 1.08218 1.09999 1.10599 1.11556 1.12061 1.14363 1.18841 1.20639 1.21366 1.26025 1.27846 1.28409 1.30325 1.30728 1.32446 1.32922 1.33852 1.35074 1.36340 1.36669 1.37801 1.38274 1.39554 1.40201 1.41199 1.41781 1.42190 1.43879 1.44022 1.47626 1.48943 1.49592 1.51006 1.53616 1.54590 1.55419 1.56828 1.58074 1.60681 1.60912 1.62379 1.62947 1.64425 1.68518 1.69191 1.70602 1.73650 1.76597 1.77515 1.80152 1.82389 1.83206 1.89153 1.95889 2.01911 2.02881 2.03028 2.05010 2.05258 2.11068 2.15564 2.18369 2.20304 2.21927 2.26067 2.28914 2.29824 2.31883 2.34935 2.36403 2.40780 2.41468 2.43974 2.49058 2.53632 2.55127 2.61679 2.65133 2.67944 2.70221 2.71018 2.73349 2.76297 2.79772 2.81399 2.84975 2.86267 2.91655 3.07835 3.09771 3.10288 3.10828 3.11698 3.12452 3.12917 3.15652 3.16349 3.16848 3.18668 3.19502 3.21660 3.27369 3.30560 3.31127 3.31495 3.34049 3.34510 3.37529 3.50338 3.52398 3.66295 3.68119 3.71181 3.72294 3.74522 3.79062 3.80348 3.81362 3.81692 3.83212 3.84531 3.86261 3.87071 3.88248 3.89273 3.91655 3.92291 3.92363 3.94098 3.94489 3.95703 3.96434 4.09232 4.21441 4.23949 4.36469 4.64472 4.66735 4.97884 4.98276 5.00400 5.02018 5.03297 5.06715 5.16303 5.30275 5.37914 5.40297 5.44079 5.45706 5.48555 5.55058 5.63774 5.64911 5.66117 5.66733 5.70066 5.73321 5.76747 6.30634 6.31995 6.35543 6.40197 6.42015 6.45961 6.49026 6.62390 6.66304 14.54694 49.88180 49.90103 49.91256 49.91741 49.93305 49.94614 49.97119 66.83062 66.84604 66.85005 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 -0.702499 0.482231 0.468672 0.356585 -0.667941 0.351898 -0.837047 0.560945 0.315899 0.335809 -0.705811 0.403755 -0.710637 0.367445 0.323950 -0.675984 0.408558 0.314340 -0.775271 0.413392 0.360751 1.010855 -0.471165 -0.457200 -0.471528 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 0.809349 -0.000144 -0.501238 0.054529 -0.019242 0.046914 -0.001129 1.010855 -0.471165 -0.457200 -0.471528 -0.00000 -2.48284354e+00 9.50080127e-01 9.44932326e-01 9.72902168e+01 -9.30358124e-01 9.36906151e+01 1.51695258e+00 2.33833796e+00 9.08821986e+01 -21.0927 -5.0389 -0.0014 -0.0005 0.0005 8.9668 33.5852 38.7764 49.3731 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 33.2288 37.4616 49.2015 57.1243 67.9189 78.1618 91.8208 116.3883 132.6540 150.0465 167.5666 178.1948 208.0854 212.9245 235.5868 248.3176 250.7434 252.9654 281.5430 287.0019 317.2483 353.4166 365.3335 372.3914 381.1025 413.0032 447.3486 477.6323 485.9533 496.5418 500.9245 513.1278 558.8264 572.0180 625.8249 646.2486 740.0367 748.1559 788.0437 854.7268 865.1518 900.7291 936.2453 962.1031 986.6537 1018.8481 1131.5827 1346.7285 1588.9559 1595.6359 1628.6160 1647.7732 1653.6968 1710.7571 1780.2905 2497.3991 2610.9093 2793.2601 3313.7542 3391.2868 3456.1285 3528.0492 3572.6496 3646.2218 3715.6517 3813.7972 3829.8970 3832.3355 3835.8144 7.9596 8.0327 7.4211 8.3754 6.0240 6.0358 7.3178 6.4083 6.6911 4.5708 3.2865 3.3573 4.8197 5.2820 5.2891 2.4224 1.9381 1.4698 5.2022 1.3510 5.9718 1.3668 1.5496 1.8677 2.7850 1.1566 1.0901 1.1232 1.6978 2.6665 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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 -860.0770444 1.362E-9 2.569E-5 0.1854104 0.2058989 -859.8711455 -859.8702014 -859.9403444 -5.3104416,1.5926457,3.7177959,-6.4593137,-10.0882229,-9.3758878 C01 [X(B1F3H14O7)] 2.7329927 0.0034465 0.7005716 -1.5080877 0.0031636 0.0400728 0.0064954 -1.0871811 0.2665753 0.0615891 0.2767928 -1.0591274 1.1571196 -0.6434768 0.0996377 -0.6505419 0.8660492 -0.0558723 0.1111749 -0.0575754 0.4103609 0.4118947 0.1089685 -0.2540795 0.117771 0.6030068 -0.4176347 -0.2804175 -0.4227091 1.3254006 0.4530095 0.0313741 -0.1254003 0.0385581 0.3983592 -0.157611 -0.1000596 -0.1148383 0.7979938 -0.937225 -0.1444922 -0.1039405 -0.1290285 -1.0697287 0.0172468 -0.0832329 0.0219542 -0.9068772 0.3730622 -0.0107027 0.0510323 0.0160341 0.4766209 -0.1519412 0.0110937 -0.1295391 0.7349863 -1.2078759 -0.1745772 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-0.000045876 0.000007926 0.000027976 0.000031853 0.000030716 0.000010477 0.000019070 -0.000038259 -0.000013783 -0.000032962 -0.000029255 0.000015397 0.000017606 -0.000032916 -0.000027162 -0.000013385 -0.000011708 -0.000032972 0.000076827 0.000018051 0.000027512 0.000003292 -0.000054438 -0.000026032 -0.000044890 0.000015525 0.000030395 0.000024923 0.000003018 -0.000013260 0.000000418 0.000008745 0.000004915 -0.000017450 -0.000025973 0.000008505 0.000017459 0.000000527 -0.000000963 -0.000002610 0.000018164 -0.000006303 -0.000058923 -0.000025670 -0.000009595 0.000016410 0.000000962 -0.000000551 0.000025229 0.000049888 0.000041351 0.000003399 -0.000019917 -0.000002941 -0.000008648 0.000006693 -0.000008733 0.000006133 -0.000019348 -0.000023342 0.000016349 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:.2789,1.8196,1.3389;1.043,1.1412,1.4748;.4631,2.2449,.4281;2.6551,.4223,.6248;1.2407,-1.338,-1.7036;1.3448,-1.803,-.8508;-1.9381,.5853,1.0782;-.6045,1.306,1.2663;.3614,-.933,-1.6248;-2.3912,.3808,1.9048;2.2616,.2155,1.4979;1.9104,-.6964,1.3975;1.1417,-2.249,.9663;1.335,-3.0968,1.3855;.1723,-2.154,.9735;.9207,2.7661,-.9708;1.6394,2.1225,-1.1765;.2216,2.5856,-1.6132;2.8251,.8184,-1.1814;2.3263,.0215,-1.486;3.6348,.8559,-1.7052;-2.0438,-.4785,.1033;-1.558,-1.7253,.624;-3.3733,-.6873,-.3218;-1.2454,-.1168,-1.0174; 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:.2789,1.8196,1.3389;1.043,1.1412,1.4748;.4631,2.2449,.4281;2.6551,.4223,.6248;1.2407,-1.338,-1.7036;1.3448,-1.803,-.8508;-1.9381,.5853,1.0782;-.6045,1.306,1.2663;.3614,-.933,-1.6248;-2.3912,.3808,1.9048;2.2616,.2155,1.4979;1.9104,-.6964,1.3975;1.1417,-2.249,.9663;1.335,-3.0968,1.3855;.1723,-2.154,.9735;.9207,2.7661,-.9708;1.6394,2.1225,-1.1765;.2216,2.5856,-1.6132;2.8251,.8184,-1.1814;2.3263,.0215,-1.486;3.6348,.8559,-1.7052;-2.0438,-.4784,.1033;-1.558,-1.7253,.624;-3.3733,-.6873,-.3218;-1.2454,-.1168,-1.0174; 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/ CONF2 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 51 810.3227169943 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) -0.0263947904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.030832 0.000000 1.021978 1.627963 0.000000 2.847550 1.959100 2.857487 0.000000 4.489073 4.035823 4.240951 3.243508 0.000000 4.365090 3.764065 4.335744 2.974298 0.976924 0.000000 2.550740 3.058349 2.990460 4.618397 4.641428 4.494764 0.000000 1.024393 1.668869 1.650460 3.437663 4.383613 4.236534 1.527487 0.000000 4.045543 3.791366 3.784639 3.486894 0.971349 1.524156 3.859935 3.782113 0.000000 3.085367 3.543572 3.715193 5.206243 5.400527 5.130305 0.964516 2.110887 4.664801 0.000000 2.555283 1.530466 2.915057 0.979753 3.702087 3.229842 4.236833 3.075335 3.831621 4.673505 0.000000 2.999204 2.033452 3.418413 1.550163 3.236820 2.568967 4.068896 3.217416 3.404351 4.463360 0.982348 0.000000 4.175655 3.429498 4.576583 3.089140 2.822838 1.882066 4.186988 3.972052 3.009064 4.503067 2.758757 1.785349 0.000000 5.028689 4.248923 5.496386 3.834712 3.555969 2.583592 4.936154 4.812542 3.832958 5.123269 3.441302 2.468421 0.965309 0.000000 3.991713 3.444928 4.442107 3.594851 2.995762 2.196841 3.459585 3.558207 2.877104 3.723443 3.202317 2.307678 0.974018 1.552552 0.000000 2.577276 2.938767 1.561339 3.323716 4.181213 4.590312 4.138483 3.076143 3.797851 4.992705 3.794440 4.310073 5.380702 6.332180 5.342980 0.000000 2.875696 2.889290 1.993261 2.677060 3.522960 3.949973 4.499432 3.415960 3.342163 5.364040 3.343032 3.826808 4.893739 5.822066 5.006264 0.986422 0.000000 3.050362 3.506703 2.083524 3.950945 4.054753 4.593768 3.988648 3.257494 3.521381 4.905509 4.411091 4.763133 5.556387 6.520802 5.399737 0.966421 1.554098 0.000000 3.719903 3.214947 3.194458 1.856933 2.726278 3.028592 5.277194 4.241662 3.055131 6.076683 2.803542 3.127601 4.105530 4.913001 4.529458 2.732167 1.762578 3.176110 0.000000 3.924895 3.415693 3.475440 2.173464 1.753273 2.166955 5.007850 4.220776 2.188931 5.820769 2.990879 3.000421 3.545714 4.353310 3.927023 3.126340 2.231996 3.319742 0.988189 0.000000 4.632168 4.112312 4.066883 2.564471 3.247220 3.611639 6.235208 5.196545 3.731206 7.040593 3.543358 3.874198 4.795072 5.519466 5.312576 3.399169 2.421858 3.827533 0.965028 1.567272 0.000000 3.493137 3.746005 3.715720 4.812728 3.846005 3.761263 1.446801 2.570648 2.996252 2.025906 4.578529 4.166285 3.745198 4.462701 2.911306 4.524244 4.687012 4.179330 5.199833 4.676913 6.107133 0.000000 4.056048 3.963136 4.459405 4.728925 3.660738 3.256910 2.385363 3.242048 3.060851 2.602007 4.372720 3.699642 2.771255 3.290981 1.816615 5.372178 5.317011 5.172649 5.379774 4.753065 6.249256 1.435872 0.000000 4.730836 5.106432 4.886563 6.202337 4.860279 4.877009 2.374788 3.763209 3.963067 2.657688 5.989946 5.556460 4.948078 5.557802 4.049796 5.548486 5.809672 5.030220 6.436349 5.860354 7.308130 1.411431 2.295080 0.000000 3.409483 3.609768 3.253569 4.266230 2.853571 3.095163 2.316151 2.765910 1.901751 3.178007 4.328537 4.015793 3.765561 4.616569 3.181816 3.606209 3.655274 3.132045 4.179717 3.604945 5.023431 1.422787 2.319369 2.310327 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:-.6761,-1.555,1.5081;-1.1588,-.6542,1.6426;-1.096,-1.9559,.6671;-2.5436,.499,.8742;-.9296,1.529,-1.744;-.7746,2.0589,-.938;1.7717,-1.1461,.9187;.31,-1.3695,1.302;-.2248,.8618,-1.7046;2.3627,-1.0478,1.6746;-2.0022,.6224,1.6814;-1.3908,1.3573,1.4552;-.221,2.5343,.7968;-.0789,3.4246,1.1418;.6595,2.1241,.7248;-1.8624,-2.3895,-.6223;-2.3547,-1.5595,-.8268;-1.2253,-2.4949,-1.3414;-3.0488,.0604,-.858;-2.3605,.6243,-1.288;-3.8843,.2579,-1.2986;2.0958,-.2461,-.1667;2.1041,1.1235,.2643;3.3602,-.5191,-.7314;1.0944,-.3977,-1.1659; 0.8404732 0.5131399 0.4497093 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= 1.82D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.077044405422 -860.077044405 1 8.572826649371e+02 -3.659964831251e+03 1.132298195987e+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. PT72.100S Tue Apr 25 12:54:46 2023 -24.64563 -24.64466 -24.63708 -19.17310 -19.13880 -19.13643 -19.13217 -19.12851 -19.12544 -19.12385 -6.85550 -1.19686 -1.15567 -1.15012 -1.07813 -1.03224 -1.02718 -1.01847 -1.01440 -1.01048 -1.00347 -0.58072 -0.57664 -0.56510 -0.55354 -0.54821 -0.53909 -0.53395 -0.52903 -0.52257 -0.50060 -0.49544 -0.44204 -0.44072 -0.42466 -0.42008 -0.41608 -0.41177 -0.40232 -0.39963 -0.39141 -0.38739 -0.37877 -0.36920 -0.36275 -0.33666 -0.33575 -0.33202 -0.33084 -0.32602 -0.32380 -0.00490 0.02091 0.02590 0.03224 0.05692 0.07328 0.07835 0.08726 0.10897 0.11036 0.12353 0.12429 0.13404 0.14164 0.14607 0.15485 0.16141 0.16477 0.17684 0.18140 0.19280 0.19637 0.20065 0.20632 0.21201 0.21891 0.22246 0.23419 0.23543 0.23690 0.24042 0.24760 0.25122 0.25908 0.26709 0.27062 0.27845 0.28143 0.28634 0.28954 0.29069 0.29811 0.30532 0.30775 0.31118 0.31456 0.32576 0.34320 0.35282 0.36117 0.36983 0.38906 0.40413 0.42507 0.42900 0.44249 0.44595 0.46112 0.48735 0.49647 0.50753 0.51137 0.51507 0.52496 0.54353 0.56278 0.56781 0.57048 0.57834 0.58544 0.59591 0.60072 0.61512 0.63514 0.65417 0.65852 0.67702 0.68254 0.69236 0.75898 0.93205 0.94449 0.95511 0.96257 0.97694 0.97992 0.99250 1.00552 1.01091 1.01331 1.02848 1.03851 1.04342 1.05297 1.06681 1.07920 1.08218 1.09999 1.10599 1.11556 1.12061 1.14363 1.18841 1.20639 1.21366 1.26025 1.27846 1.28409 1.30325 1.30728 1.32446 1.32922 1.33852 1.35074 1.36340 1.36669 1.37801 1.38274 1.39554 1.40201 1.41199 1.41781 1.42190 1.43879 1.44022 1.47626 1.48943 1.49592 1.51006 1.53616 1.54590 1.55419 1.56828 1.58074 1.60681 1.60912 1.62379 1.62947 1.64425 1.68518 1.69191 1.70602 1.73650 1.76597 1.77515 1.80152 1.82389 1.83206 1.89153 1.95889 2.01911 2.02881 2.03028 2.05010 2.05258 2.11068 2.15564 2.18369 2.20304 2.21927 2.26067 2.28914 2.29824 2.31883 2.34935 2.36403 2.40780 2.41468 2.43974 2.49058 2.53632 2.55127 2.61679 2.65133 2.67944 2.70221 2.71018 2.73349 2.76297 2.79772 2.81399 2.84975 2.86267 2.91655 3.07835 3.09771 3.10288 3.10828 3.11698 3.12452 3.12917 3.15652 3.16349 3.16848 3.18668 3.19502 3.21660 3.27369 3.30560 3.31127 3.31495 3.34049 3.34510 3.37529 3.50338 3.52398 3.66295 3.68119 3.71181 3.72294 3.74522 3.79062 3.80348 3.81362 3.81692 3.83212 3.84531 3.86261 3.87071 3.88248 3.89273 3.91655 3.92291 3.92363 3.94098 3.94489 3.95703 3.96434 4.09232 4.21441 4.23949 4.36469 4.64472 4.66735 4.97884 4.98276 5.00400 5.02018 5.03297 5.06715 5.16303 5.30275 5.37914 5.40297 5.44079 5.45706 5.48555 5.55058 5.63774 5.64911 5.66117 5.66733 5.70066 5.73321 5.76747 6.30634 6.31995 6.35543 6.40197 6.42015 6.45961 6.49026 6.62390 6.66304 14.54694 49.88180 49.90103 49.91256 49.91741 49.93305 49.94614 49.97119 66.83062 66.84604 66.85005 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 -0.702499 0.482231 0.468672 0.356585 -0.667941 0.351898 -0.837047 0.560945 0.315899 0.335809 -0.705811 0.403755 -0.710637 0.367444 0.323950 -0.675984 0.408558 0.314340 -0.775271 0.413392 0.360750 1.010855 -0.471165 -0.457200 -0.471528 -0.00000 -6.3108 2.4149 2.4018 7.1712 -77.6087 -62.8532 -70.7583 -1.8088 18.5765 7.4872 -7.2020 7.5535 -0.3516 -1.8088 18.5765 7.4872 -99.9680 61.6535 0.3169 13.0111 16.2950 -5.6223 14.1943 -11.9410 16.3544 -6.4663 -1581.5327 -737.5360 -602.6884 -34.6412 207.8443 -34.4554 110.3338 64.7062 41.3315 -471.2252 -344.4284 -233.4179 -40.4336 2.2234 13.2209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0770444 RMSD=1.847e-09 Dipole=2.7329927,0.0034465,0.7005715 Quadrupole=-5.3104416,1.5926463,3.7177953,-6.4593123,-10.0882214,-9.3758885 PG=C01 [X(B1F3H14O7)] 0 0.2788778824 1.8195528918 1.3388628408 0 1.0430352028 1.1411817144 1.4748425263 0 0.4631236636 2.2449065954 0.4280574057 0 2.655079277 0.4223084282 0.6247782741 0 1.2407399402 -1.3379579839 -1.703622951 0 1.3447766073 -1.8030331292 -0.8508265044 0 -1.9381105732 0.5853293957 1.0782344412 0 -0.6045262679 1.306024543 1.2662948891 0 0.3613629261 -0.9329941676 -1.6247659632 0 -2.391189099 0.3808162734 1.9047843335 0 2.261636942 0.2155448359 1.4979154134 0 1.9104291528 -0.6963627303 1.3974857152 0 1.1416755282 -2.2489717565 0.9663308714 0 1.3350330255 -3.0967542819 1.3854962428 0 0.1723275798 -2.1539798135 0.9735389758 0 0.9207170535 2.766074903 -0.9707889842 0 1.639378171 2.1224537955 -1.1764733591 0 0.2216328513 2.5855948072 -1.6131888334 0 2.8251161255 0.8183516576 -1.1814433829 0 2.3263404911 0.0214757206 -1.4859589294 0 3.6347921346 0.8558860216 -1.7051753602 0 -2.0437580231 -0.4784501938 0.1033275626 0 -1.5580392095 -1.7253332384 0.6239896811 0 -3.3733276918 -0.6872922575 -0.3218390297 0 -1.245350699 -0.1167573837 -1.0174068512 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:.2789,1.8196,1.3389;1.043,1.1412,1.4748;.4631,2.2449,.4281;2.6551,.4223,.6248;1.2407,-1.338,-1.7036;1.3448,-1.803,-.8508;-1.9381,.5853,1.0782;-.6045,1.306,1.2663;.3614,-.933,-1.6248;-2.3912,.3808,1.9048;2.2616,.2155,1.4979;1.9104,-.6964,1.3975;1.1417,-2.249,.9663;1.335,-3.0968,1.3855;.1723,-2.154,.9735;.9207,2.7661,-.9708;1.6394,2.1225,-1.1765;.2216,2.5856,-1.6132;2.8251,.8184,-1.1814;2.3263,.0215,-1.486;3.6348,.8559,-1.7052;-2.0438,-.4784,.1033;-1.558,-1.7253,.624;-3.3733,-.6873,-.3218;-1.2454,-.1168,-1.0174; 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/ CONF2 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 51 810.3227169943 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) -0.0263947904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.030832 0.000000 1.021978 1.627963 0.000000 2.847550 1.959100 2.857487 0.000000 4.489073 4.035823 4.240951 3.243508 0.000000 4.365090 3.764065 4.335744 2.974298 0.976924 0.000000 2.550740 3.058349 2.990460 4.618397 4.641428 4.494764 0.000000 1.024393 1.668869 1.650460 3.437663 4.383613 4.236534 1.527487 0.000000 4.045543 3.791366 3.784639 3.486894 0.971349 1.524156 3.859935 3.782113 0.000000 3.085367 3.543572 3.715193 5.206243 5.400527 5.130305 0.964516 2.110887 4.664801 0.000000 2.555283 1.530466 2.915057 0.979753 3.702087 3.229842 4.236833 3.075335 3.831621 4.673505 0.000000 2.999204 2.033452 3.418413 1.550163 3.236820 2.568967 4.068896 3.217416 3.404351 4.463360 0.982348 0.000000 4.175655 3.429498 4.576583 3.089140 2.822838 1.882066 4.186988 3.972052 3.009064 4.503067 2.758757 1.785349 0.000000 5.028689 4.248923 5.496386 3.834712 3.555969 2.583592 4.936154 4.812542 3.832958 5.123269 3.441302 2.468421 0.965309 0.000000 3.991713 3.444928 4.442107 3.594851 2.995762 2.196841 3.459585 3.558207 2.877104 3.723443 3.202317 2.307678 0.974018 1.552552 0.000000 2.577276 2.938767 1.561339 3.323716 4.181213 4.590312 4.138483 3.076143 3.797851 4.992705 3.794440 4.310073 5.380702 6.332180 5.342980 0.000000 2.875696 2.889290 1.993261 2.677060 3.522960 3.949973 4.499432 3.415960 3.342163 5.364040 3.343032 3.826808 4.893739 5.822066 5.006264 0.986422 0.000000 3.050362 3.506703 2.083524 3.950945 4.054753 4.593768 3.988648 3.257494 3.521381 4.905509 4.411091 4.763133 5.556387 6.520802 5.399737 0.966421 1.554098 0.000000 3.719903 3.214947 3.194458 1.856933 2.726278 3.028592 5.277194 4.241662 3.055131 6.076683 2.803542 3.127601 4.105530 4.913001 4.529458 2.732167 1.762578 3.176110 0.000000 3.924895 3.415693 3.475440 2.173464 1.753273 2.166955 5.007850 4.220776 2.188931 5.820769 2.990879 3.000421 3.545714 4.353310 3.927023 3.126340 2.231996 3.319742 0.988189 0.000000 4.632168 4.112312 4.066883 2.564471 3.247220 3.611639 6.235208 5.196545 3.731206 7.040593 3.543358 3.874198 4.795072 5.519466 5.312576 3.399169 2.421858 3.827533 0.965028 1.567272 0.000000 3.493137 3.746005 3.715720 4.812728 3.846005 3.761263 1.446801 2.570648 2.996252 2.025906 4.578529 4.166285 3.745198 4.462701 2.911306 4.524244 4.687012 4.179330 5.199833 4.676913 6.107133 0.000000 4.056048 3.963136 4.459405 4.728925 3.660738 3.256910 2.385363 3.242048 3.060851 2.602007 4.372720 3.699642 2.771255 3.290981 1.816615 5.372178 5.317011 5.172649 5.379774 4.753065 6.249256 1.435872 0.000000 4.730836 5.106432 4.886563 6.202337 4.860279 4.877009 2.374788 3.763209 3.963067 2.657688 5.989946 5.556460 4.948078 5.557802 4.049796 5.548486 5.809672 5.030220 6.436349 5.860354 7.308130 1.411431 2.295080 0.000000 3.409483 3.609768 3.253569 4.266230 2.853571 3.095163 2.316151 2.765910 1.901751 3.178007 4.328537 4.015793 3.765561 4.616569 3.181816 3.606209 3.655274 3.132045 4.179717 3.604945 5.023431 1.422787 2.319369 2.310327 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:-.6761,-1.555,1.5081;-1.1588,-.6542,1.6426;-1.096,-1.9559,.6671;-2.5436,.499,.8742;-.9296,1.529,-1.744;-.7746,2.0589,-.938;1.7717,-1.1461,.9187;.31,-1.3695,1.302;-.2248,.8618,-1.7046;2.3627,-1.0478,1.6746;-2.0022,.6224,1.6814;-1.3908,1.3573,1.4552;-.221,2.5343,.7968;-.0789,3.4246,1.1418;.6595,2.1241,.7248;-1.8624,-2.3895,-.6223;-2.3547,-1.5595,-.8268;-1.2253,-2.4949,-1.3414;-3.0488,.0604,-.858;-2.3605,.6243,-1.288;-3.8843,.2579,-1.2986;2.0958,-.2461,-.1667;2.1041,1.1235,.2643;3.3602,-.5191,-.7314;1.0944,-.3977,-1.1659; 0.8404732 0.5131399 0.4497093 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= 1.82D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.077044405422 -860.077044405 1 8.572826649371e+02 -3.659964831251e+03 1.132298195987e+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 7.8273 158.40 0.0298 0.000 50 52 0.63990 50 53 0.15860 51 52 -0.22820 -859.789397657 2 Singlet-A 7.8511 157.92 0.0359 0.000 50 52 0.22737 51 52 0.63462 51 53 -0.16465 3 Singlet-A 8.0564 153.89 0.0124 0.000 47 52 -0.14267 48 52 0.10405 49 52 0.62704 49 53 -0.19761 4 Singlet-A 8.1328 152.45 0.0729 0.000 47 52 0.50293 47 54 0.11736 48 52 -0.39187 49 52 0.17413 5 Singlet-A 8.1422 152.27 0.0499 0.000 47 52 0.39794 48 52 0.54952 6 Singlet-A 8.2133 150.96 0.0707 0.000 46 52 0.64936 46 53 -0.15267 46 54 -0.13715 7 Singlet-A 8.6361 143.56 0.0057 0.000 50 52 -0.17240 50 53 0.64532 50 55 0.15857 51 53 -0.10064 8 Singlet-A 8.7343 141.95 0.0241 0.000 51 52 0.17505 51 53 0.65625 9 Singlet-A 8.8271 140.46 0.0079 0.000 45 52 -0.17221 50 54 -0.30925 51 54 0.59507 10 Singlet-A 8.8414 140.23 0.0181 0.000 45 52 0.29245 50 54 0.51234 51 54 0.35186 11 Singlet-A 8.8620 139.90 0.0198 0.000 45 52 0.18326 49 52 0.22792 49 53 0.54799 49 56 -0.21269 50 54 -0.16582 12 Singlet-A 8.8668 139.83 0.0363 0.000 45 52 0.53592 45 53 0.10612 48 53 0.14127 49 53 -0.20335 50 54 -0.29526 13 Singlet-A 8.9635 138.32 0.0033 0.000 50 53 -0.17348 50 54 0.11360 50 55 0.64514 51 55 -0.11445 14 Singlet-A 8.9746 138.15 0.0174 0.000 47 54 0.15690 48 52 0.12715 48 53 0.62368 49 53 0.14131 15 Singlet-A 8.9997 137.76 0.0109 0.000 44 52 0.21745 45 52 0.11570 46 54 0.20926 47 52 -0.19576 47 53 -0.16411 47 54 0.36666 48 53 -0.16456 48 54 -0.22101 49 54 -0.27392 16 Singlet-A 9.0235 137.40 0.0090 0.000 46 52 0.22818 46 53 0.46987 46 54 0.28030 47 53 -0.20340 47 54 -0.25421 48 53 0.10717 17 Singlet-A 9.0439 137.09 0.0018 0.000 44 52 -0.41679 51 55 0.52674 18 Singlet-A 9.0571 136.89 0.0005 0.000 44 52 0.48058 47 53 -0.10497 48 54 0.15223 49 54 0.14907 50 55 0.10853 51 55 0.39311 19 Singlet-A 9.0933 136.35 0.0043 0.000 44 52 0.13641 46 53 0.16424 47 53 0.47328 47 54 -0.11164 48 54 -0.41396 51 55 0.12777 20 Singlet-A 9.0967 136.30 0.0011 0.000 46 53 0.20735 46 54 0.15163 47 53 0.37572 47 54 0.27864 48 54 0.43911 PT3648.300S Tue Apr 25 13:02:23 2023 -24.64563 -24.64466 -24.63708 -19.17310 -19.13880 -19.13643 -19.13217 -19.12851 -19.12544 -19.12385 -6.85550 -1.19686 -1.15567 -1.15012 -1.07813 -1.03224 -1.02718 -1.01847 -1.01440 -1.01048 -1.00347 -0.58072 -0.57664 -0.56510 -0.55354 -0.54821 -0.53909 -0.53395 -0.52903 -0.52257 -0.50060 -0.49544 -0.44204 -0.44072 -0.42466 -0.42008 -0.41608 -0.41177 -0.40232 -0.39963 -0.39141 -0.38739 -0.37877 -0.36920 -0.36275 -0.33666 -0.33575 -0.33202 -0.33084 -0.32602 -0.32380 -0.00490 0.02091 0.02590 0.03224 0.05692 0.07328 0.07835 0.08726 0.10897 0.11036 0.12353 0.12429 0.13404 0.14164 0.14607 0.15485 0.16141 0.16477 0.17684 0.18140 0.19280 0.19637 0.20065 0.20632 0.21201 0.21891 0.22246 0.23419 0.23543 0.23690 0.24042 0.24760 0.25122 0.25908 0.26709 0.27062 0.27845 0.28143 0.28634 0.28954 0.29069 0.29811 0.30532 0.30775 0.31118 0.31456 0.32576 0.34320 0.35282 0.36117 0.36983 0.38906 0.40413 0.42507 0.42900 0.44249 0.44595 0.46112 0.48735 0.49647 0.50753 0.51137 0.51507 0.52496 0.54353 0.56278 0.56781 0.57048 0.57834 0.58544 0.59591 0.60072 0.61512 0.63514 0.65417 0.65852 0.67702 0.68254 0.69236 0.75898 0.93205 0.94449 0.95511 0.96257 0.97694 0.97992 0.99250 1.00552 1.01091 1.01331 1.02848 1.03851 1.04342 1.05297 1.06681 1.07920 1.08218 1.09999 1.10599 1.11556 1.12061 1.14363 1.18841 1.20639 1.21366 1.26025 1.27846 1.28409 1.30325 1.30728 1.32446 1.32922 1.33852 1.35074 1.36340 1.36669 1.37801 1.38274 1.39554 1.40201 1.41199 1.41781 1.42190 1.43879 1.44022 1.47626 1.48943 1.49592 1.51006 1.53616 1.54590 1.55419 1.56828 1.58074 1.60681 1.60912 1.62379 1.62947 1.64425 1.68518 1.69191 1.70602 1.73650 1.76597 1.77515 1.80152 1.82389 1.83206 1.89153 1.95889 2.01911 2.02881 2.03028 2.05010 2.05258 2.11068 2.15564 2.18369 2.20304 2.21927 2.26067 2.28914 2.29824 2.31883 2.34935 2.36403 2.40780 2.41468 2.43974 2.49058 2.53632 2.55127 2.61679 2.65133 2.67944 2.70221 2.71018 2.73349 2.76297 2.79772 2.81399 2.84975 2.86267 2.91655 3.07835 3.09771 3.10288 3.10828 3.11698 3.12452 3.12917 3.15652 3.16349 3.16848 3.18668 3.19502 3.21660 3.27369 3.30560 3.31127 3.31495 3.34049 3.34510 3.37529 3.50338 3.52398 3.66295 3.68119 3.71181 3.72294 3.74522 3.79062 3.80348 3.81362 3.81692 3.83212 3.84531 3.86261 3.87071 3.88248 3.89273 3.91655 3.92291 3.92363 3.94098 3.94489 3.95703 3.96434 4.09232 4.21441 4.23949 4.36469 4.64472 4.66735 4.97884 4.98276 5.00400 5.02018 5.03297 5.06715 5.16303 5.30275 5.37914 5.40297 5.44079 5.45706 5.48555 5.55058 5.63774 5.64911 5.66117 5.66733 5.70066 5.73321 5.76747 6.30634 6.31995 6.35543 6.40197 6.42015 6.45961 6.49026 6.62390 6.66304 14.54694 49.88180 49.90103 49.91256 49.91741 49.93305 49.94614 49.97119 66.83062 66.84604 66.85005 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 -0.702499 0.482231 0.468672 0.356585 -0.667941 0.351898 -0.837047 0.560945 0.315899 0.335809 -0.705811 0.403755 -0.710637 0.367444 0.323950 -0.675984 0.408558 0.314340 -0.775271 0.413392 0.360750 1.010855 -0.471165 -0.457200 -0.471528 -0.00000 -6.3108 2.4149 2.4018 7.1712 -77.6087 -62.8532 -70.7583 -1.8088 18.5765 7.4872 -7.2020 7.5535 -0.3516 -1.8088 18.5765 7.4872 -99.9680 61.6535 0.3169 13.0111 16.2950 -5.6223 14.1943 -11.9410 16.3544 -6.4663 -1581.5327 -737.5360 -602.6884 -34.6412 207.8443 -34.4554 110.3338 64.7062 41.3315 -471.2252 -344.4284 -233.4179 -40.4336 2.2234 13.2209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0770444 RMSD=1.847e-09 PG=C01 [X(B1F3H14O7)] 0 0.2788778824 1.8195528918 1.3388628408 0 1.0430352028 1.1411817144 1.4748425263 0 0.4631236636 2.2449065954 0.4280574057 0 2.655079277 0.4223084282 0.6247782741 0 1.2407399402 -1.3379579839 -1.703622951 0 1.3447766073 -1.8030331292 -0.8508265044 0 -1.9381105732 0.5853293957 1.0782344412 0 -0.6045262679 1.306024543 1.2662948891 0 0.3613629261 -0.9329941676 -1.6247659632 0 -2.391189099 0.3808162734 1.9047843335 0 2.261636942 0.2155448359 1.4979154134 0 1.9104291528 -0.6963627303 1.3974857152 0 1.1416755282 -2.2489717565 0.9663308714 0 1.3350330255 -3.0967542819 1.3854962428 0 0.1723275798 -2.1539798135 0.9735389758 0 0.9207170535 2.766074903 -0.9707889842 0 1.639378171 2.1224537955 -1.1764733591 0 0.2216328513 2.5855948072 -1.6131888334 0 2.8251161255 0.8183516576 -1.1814433829 0 2.3263404911 0.0214757206 -1.4859589294 0 3.6347921346 0.8558860216 -1.7051753602 0 -2.0437580231 -0.4784501938 0.1033275626 0 -1.5580392095 -1.7253332384 0.6239896811 0 -3.3733276918 -0.6872922575 -0.3218390297 0 -1.245350699 -0.1167573837 -1.0174068512 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:.2789,1.8196,1.3389;1.043,1.1412,1.4748;.4631,2.2449,.4281;2.6551,.4223,.6248;1.2407,-1.338,-1.7036;1.3448,-1.803,-.8508;-1.9381,.5853,1.0782;-.6045,1.306,1.2663;.3614,-.933,-1.6248;-2.3912,.3808,1.9048;2.2616,.2155,1.4979;1.9104,-.6964,1.3975;1.1417,-2.249,.9663;1.335,-3.0968,1.3855;.1723,-2.154,.9735;.9207,2.7661,-.9708;1.6394,2.1225,-1.1765;.2216,2.5856,-1.6132;2.8251,.8184,-1.1814;2.3263,.0215,-1.486;3.6348,.8559,-1.7052;-2.0438,-.4784,.1033;-1.558,-1.7253,.624;-3.3733,-.6873,-.3218;-1.2454,-.1168,-1.0174; 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/ CONF2 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 51 810.3227169943 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) -0.0263947904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.030832 0.000000 1.021978 1.627963 0.000000 2.847550 1.959100 2.857487 0.000000 4.489073 4.035823 4.240951 3.243508 0.000000 4.365090 3.764065 4.335744 2.974298 0.976924 0.000000 2.550740 3.058349 2.990460 4.618397 4.641428 4.494764 0.000000 1.024393 1.668869 1.650460 3.437663 4.383613 4.236534 1.527487 0.000000 4.045543 3.791366 3.784639 3.486894 0.971349 1.524156 3.859935 3.782113 0.000000 3.085367 3.543572 3.715193 5.206243 5.400527 5.130305 0.964516 2.110887 4.664801 0.000000 2.555283 1.530466 2.915057 0.979753 3.702087 3.229842 4.236833 3.075335 3.831621 4.673505 0.000000 2.999204 2.033452 3.418413 1.550163 3.236820 2.568967 4.068896 3.217416 3.404351 4.463360 0.982348 0.000000 4.175655 3.429498 4.576583 3.089140 2.822838 1.882066 4.186988 3.972052 3.009064 4.503067 2.758757 1.785349 0.000000 5.028689 4.248923 5.496386 3.834712 3.555969 2.583592 4.936154 4.812542 3.832958 5.123269 3.441302 2.468421 0.965309 0.000000 3.991713 3.444928 4.442107 3.594851 2.995762 2.196841 3.459585 3.558207 2.877104 3.723443 3.202317 2.307678 0.974018 1.552552 0.000000 2.577276 2.938767 1.561339 3.323716 4.181213 4.590312 4.138483 3.076143 3.797851 4.992705 3.794440 4.310073 5.380702 6.332180 5.342980 0.000000 2.875696 2.889290 1.993261 2.677060 3.522960 3.949973 4.499432 3.415960 3.342163 5.364040 3.343032 3.826808 4.893739 5.822066 5.006264 0.986422 0.000000 3.050362 3.506703 2.083524 3.950945 4.054753 4.593768 3.988648 3.257494 3.521381 4.905509 4.411091 4.763133 5.556387 6.520802 5.399737 0.966421 1.554098 0.000000 3.719903 3.214947 3.194458 1.856933 2.726278 3.028592 5.277194 4.241662 3.055131 6.076683 2.803542 3.127601 4.105530 4.913001 4.529458 2.732167 1.762578 3.176110 0.000000 3.924895 3.415693 3.475440 2.173464 1.753273 2.166955 5.007850 4.220776 2.188931 5.820769 2.990879 3.000421 3.545714 4.353310 3.927023 3.126340 2.231996 3.319742 0.988189 0.000000 4.632168 4.112312 4.066883 2.564471 3.247220 3.611639 6.235208 5.196545 3.731206 7.040593 3.543358 3.874198 4.795072 5.519466 5.312576 3.399169 2.421858 3.827533 0.965028 1.567272 0.000000 3.493137 3.746005 3.715720 4.812728 3.846005 3.761263 1.446801 2.570648 2.996252 2.025906 4.578529 4.166285 3.745198 4.462701 2.911306 4.524244 4.687012 4.179330 5.199833 4.676913 6.107133 0.000000 4.056048 3.963136 4.459405 4.728925 3.660738 3.256910 2.385363 3.242048 3.060851 2.602007 4.372720 3.699642 2.771255 3.290981 1.816615 5.372178 5.317011 5.172649 5.379774 4.753065 6.249256 1.435872 0.000000 4.730836 5.106432 4.886563 6.202337 4.860279 4.877009 2.374788 3.763209 3.963067 2.657688 5.989946 5.556460 4.948078 5.557802 4.049796 5.548486 5.809672 5.030220 6.436349 5.860354 7.308130 1.411431 2.295080 0.000000 3.409483 3.609768 3.253569 4.266230 2.853571 3.095163 2.316151 2.765910 1.901751 3.178007 4.328537 4.015793 3.765561 4.616569 3.181816 3.606209 3.655274 3.132045 4.179717 3.604945 5.023431 1.422787 2.319369 2.310327 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:-.6761,-1.555,1.5081;-1.1588,-.6542,1.6426;-1.096,-1.9559,.6671;-2.5436,.499,.8742;-.9296,1.529,-1.744;-.7746,2.0589,-.938;1.7717,-1.1461,.9187;.31,-1.3695,1.302;-.2248,.8618,-1.7046;2.3627,-1.0478,1.6746;-2.0022,.6224,1.6814;-1.3908,1.3573,1.4552;-.221,2.5343,.7968;-.0789,3.4246,1.1418;.6595,2.1241,.7248;-1.8624,-2.3895,-.6223;-2.3547,-1.5595,-.8268;-1.2253,-2.4949,-1.3414;-3.0488,.0604,-.858;-2.3605,.6243,-1.288;-3.8843,.2579,-1.2986;2.0958,-.2461,-.1667;2.1041,1.1235,.2643;3.3602,-.5191,-.7314;1.0944,-.3977,-1.1659; 0.8404732 0.5131399 0.4497093 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= 5.44D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.082467304983 -860.117017312357 -0.034550007374 -860.117172112270 -0.000154799913 -860.117322841743 -0.000150729473 -860.117330369276 -0.000007527532 -860.117331207452 -0.000000838176 -860.117331224366 -0.000000016914 -860.117331232152 -0.000000007786 -860.117331232208 -0.000000000056 -860.117331232 9 8.571656884448e+02 -3.660237628803e+03 1.132647683204e+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. PT1421.700S Tue Apr 25 13:05:22 2023 -24.64369 -24.64281 -24.63531 -19.17245 -19.13841 -19.13622 -19.13179 -19.12843 -19.12365 -19.12365 -6.84525 -1.19317 -1.15277 -1.14715 -1.07697 -1.03121 -1.02617 -1.01744 -1.01309 -1.00818 -1.00231 -0.57840 -0.57424 -0.56399 -0.55198 -0.54707 -0.53797 -0.53267 -0.52743 -0.52019 -0.49772 -0.49252 -0.44168 -0.43984 -0.42383 -0.41977 -0.41545 -0.41081 -0.40206 -0.39953 -0.39073 -0.38651 -0.37855 -0.36840 -0.36172 -0.33687 -0.33591 -0.33226 -0.33095 -0.32552 -0.32395 -0.00538 0.02010 0.02494 0.03149 0.05517 0.07144 0.07628 0.08518 0.10691 0.10803 0.12063 0.12233 0.13126 0.13872 0.14418 0.15178 0.15809 0.16200 0.17239 0.17822 0.18742 0.19136 0.19586 0.20102 0.20993 0.21057 0.21620 0.22749 0.23028 0.23090 0.23650 0.23875 0.24485 0.25017 0.25374 0.26221 0.26971 0.27420 0.27685 0.28209 0.28394 0.29176 0.29647 0.30099 0.30428 0.30630 0.31918 0.32313 0.34127 0.35089 0.35984 0.38213 0.39316 0.39858 0.40102 0.41381 0.42322 0.43277 0.43976 0.45441 0.46324 0.47777 0.48878 0.49660 0.49844 0.50219 0.51373 0.52525 0.53167 0.54037 0.54224 0.55287 0.56547 0.57251 0.57926 0.58137 0.59375 0.60329 0.61214 0.61808 0.63118 0.63684 0.64847 0.66807 0.67116 0.67554 0.69177 0.70402 0.70597 0.71269 0.73940 0.74849 0.75331 0.76460 0.78812 0.80399 0.82908 0.83861 0.85057 0.85460 0.86214 0.87293 0.87971 0.88984 0.89838 0.90997 0.92125 0.93117 0.93395 0.94190 0.95006 0.96010 0.96828 0.97109 0.98110 0.99003 1.00639 1.01348 1.02116 1.02702 1.03729 1.04343 1.04862 1.06238 1.07168 1.08185 1.08959 1.09329 1.09493 1.10779 1.11812 1.12861 1.13411 1.13879 1.14906 1.16586 1.18258 1.18679 1.19632 1.20506 1.20831 1.22251 1.23537 1.23856 1.24657 1.26150 1.27268 1.29029 1.29326 1.29717 1.31015 1.32606 1.33378 1.33694 1.34614 1.35434 1.36381 1.36691 1.36925 1.37690 1.39742 1.40365 1.41315 1.41507 1.42590 1.44208 1.44894 1.45516 1.46410 1.47631 1.48991 1.49881 1.51920 1.52488 1.52923 1.53997 1.55533 1.56342 1.57003 1.57993 1.59208 1.60910 1.62494 1.63124 1.64519 1.66018 1.67395 1.69804 1.70651 1.71867 1.74173 1.76845 1.78791 1.79140 1.80166 1.80680 1.83714 1.83778 1.87148 1.88399 1.91093 1.95164 1.96121 1.97118 1.99916 2.02296 2.04148 2.08184 2.10405 2.14183 2.16651 2.20581 2.21229 2.22344 2.24680 2.28848 2.29776 2.30888 2.32717 2.34040 2.38543 2.41282 2.49479 2.58488 2.62575 2.66785 2.69260 2.70764 2.72627 2.73084 2.75231 2.77457 2.78364 2.80043 2.82060 2.85203 2.86480 2.90017 2.94358 2.96935 2.98775 3.01629 3.02696 3.03969 3.10824 3.13123 3.16680 3.18017 3.20456 3.23701 3.26554 3.27655 3.28005 3.28813 3.31571 3.32806 3.34349 3.36847 3.36925 3.39810 3.40253 3.41182 3.43446 3.44145 3.44362 3.45562 3.46298 3.47502 3.48488 3.48546 3.52077 3.53224 3.53782 3.55065 3.55826 3.58427 3.60763 3.62022 3.63441 3.72783 3.78927 3.80685 3.83598 3.89179 3.93497 3.95906 3.98095 4.03333 4.03641 4.05482 4.05579 4.06747 4.08534 4.09954 4.13460 4.15569 4.15830 4.17425 4.22054 4.22763 4.25206 4.28059 4.29123 4.33071 4.34779 4.36100 4.38305 4.39211 4.42604 4.63503 4.63760 4.64650 4.65302 4.65945 4.66348 4.67592 4.68276 4.69833 4.71027 4.72341 4.73250 4.74499 4.74892 4.76813 4.82238 4.83438 4.85101 4.85500 4.86835 4.88723 4.89295 4.91923 4.92150 4.94874 4.95286 4.96562 5.01003 5.02985 5.03868 5.04589 5.05743 5.06565 5.09970 5.11599 5.13899 5.15622 5.17533 5.19049 5.19168 5.20867 5.22254 5.24845 5.25360 5.27043 5.28782 5.29134 5.29791 5.31650 5.32877 5.34538 5.36682 5.37033 5.38783 5.39107 5.40092 5.40805 5.44023 5.44576 5.45760 5.47777 5.47915 5.49043 5.50952 5.52110 5.53128 5.53939 5.57574 5.58676 5.58818 5.60033 5.60438 5.62695 5.63928 5.64541 5.66275 5.70765 5.72405 5.75054 5.76679 5.78192 5.78883 5.79959 5.84917 5.86406 5.88965 5.90913 5.94993 5.95744 6.09528 6.38445 6.46328 6.48717 6.49913 6.52546 6.58068 6.65246 6.65511 6.65699 6.66863 6.68158 6.69992 6.71464 6.74690 6.76938 6.77836 6.79833 6.86892 6.87453 6.92928 6.94188 6.95167 6.97802 6.98343 7.00646 7.01710 7.02271 7.03470 7.05421 7.07751 7.09320 7.10850 7.13431 7.15313 7.16747 7.22446 7.34171 7.36084 7.37988 7.42223 7.44855 7.65129 8.05212 8.06511 14.36536 14.37327 14.38042 14.39094 14.39327 14.39769 14.40617 14.41663 14.42012 14.43015 14.43574 14.44595 14.45358 14.45974 14.46586 14.47775 14.48431 14.50669 14.50790 14.51632 14.54560 14.66657 14.66921 14.67126 14.68533 14.69019 14.69822 14.85688 14.88623 14.98409 15.04813 15.05942 15.06291 15.07532 15.09631 15.99272 19.33604 19.35348 19.36194 19.36550 19.37321 19.39056 19.41055 19.43322 19.45340 19.47029 19.52417 19.56268 19.58159 19.62448 19.65284 50.01323 50.03351 50.03650 50.05551 50.06515 50.09079 50.16707 66.98176 67.05842 67.07244 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 -0.867372 0.594241 0.566197 0.380017 -0.724393 0.363981 -1.022613 0.685730 0.329879 0.299369 -0.820756 0.428986 -0.690533 0.323773 0.379357 -0.757935 0.469034 0.287580 -0.760837 0.459381 0.318445 1.246053 -0.495122 -0.546962 -0.445498 -0.00000 -6.4780 2.2295 2.4840 7.2873 -76.7851 -62.0410 -69.9833 -1.5960 18.0178 7.1508 -7.1819 7.5621 -0.3801 -1.5960 18.0178 7.1508 -100.4352 59.3071 0.9958 11.4448 15.4198 -4.8620 13.0127 -11.4899 16.3197 -6.0599 -1571.2588 -729.4952 -595.6849 -31.1285 203.7830 -31.3973 107.9388 61.5914 38.6125 -466.7712 -342.0012 -231.2835 -40.1975 2.0170 11.7827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1173312 RMSD=6.510e-09 Dipole=2.7735559,0.096614,0.719728 Quadrupole=-5.3388812,1.7719601,3.5669211,-6.2684313,-9.7973539,-9.0418153 PG=C01 [X(B1F3H14O7)] 0 0.2788778824 1.8195528918 1.3388628408 0 1.0430352028 1.1411817144 1.4748425263 0 0.4631236636 2.2449065954 0.4280574057 0 2.655079277 0.4223084282 0.6247782741 0 1.2407399402 -1.3379579839 -1.703622951 0 1.3447766073 -1.8030331292 -0.8508265044 0 -1.9381105732 0.5853293957 1.0782344412 0 -0.6045262679 1.306024543 1.2662948891 0 0.3613629261 -0.9329941676 -1.6247659632 0 -2.391189099 0.3808162734 1.9047843335 0 2.261636942 0.2155448359 1.4979154134 0 1.9104291528 -0.6963627303 1.3974857152 0 1.1416755282 -2.2489717565 0.9663308714 0 1.3350330255 -3.0967542819 1.3854962428 0 0.1723275798 -2.1539798135 0.9735389758 0 0.9207170535 2.766074903 -0.9707889842 0 1.639378171 2.1224537955 -1.1764733591 0 0.2216328513 2.5855948072 -1.6131888334 0 2.8251161255 0.8183516576 -1.1814433829 0 2.3263404911 0.0214757206 -1.4859589294 0 3.6347921346 0.8558860216 -1.7051753602 0 -2.0437580231 -0.4784501938 0.1033275626 0 -1.5580392095 -1.7253332384 0.6239896811 0 -3.3733276918 -0.6872922575 -0.3218390297 0 -1.245350699 -0.1167573837 -1.0174068512