Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF64 gas EM64L-G16RevC.01 24-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 opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0746,1.5225,1.3289;1.6503,.6661,1.4756;1.2578,1.8681,.3661;1.6564,-1.3192,1.7962;-1.0811,2.213,-2.1393;-1.1596,1.9137,-3.0471;-1.23,.527,1.1987;.1076,1.1881,1.3227;-1.6714,1.6397,-1.633;-1.9811,.9296,1.6398;2.3234,-.6417,1.5378;2.5606,-.8415,.6198;.3453,-2.3897,2.2234;-.414,-2.3119,1.6313;.0003,-2.1535,3.0871;1.4312,2.169,-1.0742;1.8437,1.3757,-1.4446;.5429,2.2354,-1.4932;2.1318,-.6632,-1.3467;2.4229,-1.279,-2.0215;1.1866,-.8265,-1.2094;-1.6366,-.4119,.152;-2.0873,-1.614,.6976;-2.6269,.1606,-.6521;-.4995,-.6901,-.6431; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071781/Gau-2358.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071781/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF64/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF64 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0424 1.0392 1.0232 1.4721 1.4816 0.9852 1.7457 0.9592 0.9662 1.748 1.4972 0.9596 1.4637 0.969 0.966 0.9596 0.9678 0.9844 0.9588 0.9689 1.7839 1.3949 1.3983 1.4151 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 21 22 22 22 22 22 22 25 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 21 25 23 24 25 24 25 25 22 107.8382 104.7368 105.6485 105.115 115.4577 112.4299 118.416 126.2047 112.3616 108.2053 104.7784 105.8034 113.0157 109.8387 104.4323 104.8003 108.7797 106.0833 106.7243 162.5753 111.2731 110.2015 107.7374 110.4239 108.0594 109.0563 162.3436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 11 1 5 1 1 11 1 5 2 3 4 8 18 2 3 4 8 18 11 16 13 7 16 11 16 13 7 16 17 12 5 4 7 17 12 5 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.6269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8476 174.72 173.5458 174.6783 187.8327 172.8969 183.1384 185.5462 177.6247 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 20 19 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 21 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 21 25 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 25 22 21 21 21 137.2893 -62.8398 -110.9785 48.8923 -123.844 -12.9688 -13.8906 96.9846 14.0732 125.5102 -95.2255 16.2114 -147.2558 -36.7266 -27.8083 82.721 52.6439 -62.1857 -57.868 -172.6976 124.1864 -112.9742 5.9045 -75.9564 46.8831 165.7618 -173.5485 -29.8203 16.6348 -103.6936 136.243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 822.5757556136 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= 1.40D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 65 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00126 0.00142 0.00454 0.00464 0.00603 0.00650 0.00861 0.00908 0.01473 0.01695 0.02168 0.02236 0.02634 0.03086 0.03150 0.03351 0.03623 0.03757 0.04060 0.04566 0.05100 0.05325 0.05915 0.06606 0.06888 0.07292 0.07787 0.08338 0.08549 0.10099 0.10210 0.10918 0.11801 0.12677 0.12819 0.13691 0.13937 0.14879 0.16058 0.16398 0.18068 0.18999 0.19988 0.23997 0.27388 0.34283 0.38491 0.39447 0.40039 0.43153 0.44251 0.46181 0.48929 0.50692 0.51480 0.52370 0.53524 0.54092 0.54558 0.55441 0.55654 0.55783 0.56329 0.59993 0.76666 1.49075 2.57066 3.37487 -1.15885275e-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 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 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 1.96015 1.95993 1.92570 2.84272 2.84363 1.85994 3.32380 1.81632 1.83977 3.32413 2.88776 1.81436 2.75463 1.83776 1.83986 1.81628 1.83768 1.85999 1.81821 1.84041 3.36204 2.66643 2.66648 2.69759 1.85652 1.84314 1.84347 1.85868 2.19399 2.02460 2.20579 2.09543 1.98191 1.90832 1.83508 1.83671 2.02387 2.19442 1.85846 1.83514 1.90814 1.83683 1.86805 2.64937 1.94482 1.94460 1.85892 1.92522 1.89395 1.89379 3.11010 3.04232 3.04238 2.99308 3.03706 3.02874 3.23264 3.05115 3.11671 3.28876 3.04374 2.18887 -0.96463 -2.17520 0.95448 -2.10371 -0.16560 -0.18408 1.75403 0.16636 2.10466 -1.75313 0.18517 1.83499 -2.52907 -0.56180 1.35733 0.56033 -1.83652 -1.35814 2.52820 2.06371 -2.06099 0.00120 -1.08876 1.06972 3.13191 -3.13301 -0.30428 0.29364 -1.80206 2.38899 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00003 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00000 0.00000 -0.00000 -0.00003 -0.00002 0.00003 0.00004 -0.00005 0.00004 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00007 0.00005 0.00002 -0.00006 0.00004 -0.00001 0.00009 0.00002 -0.00007 0.00003 -0.00005 -0.00000 0.00000 0.00005 -0.00005 -0.00004 0.00001 0.00002 0.00001 0.00005 0.00001 0.00005 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00009 0.00009 0.00012 0.00003 -0.00047 0.00003 0.00003 -0.00050 -0.00028 -0.00000 0.00016 -0.00003 0.00000 0.00000 -0.00001 0.00006 -0.00000 -0.00001 0.00004 0.00001 -0.00002 -0.00014 -0.00005 -0.00006 0.00004 0.00024 0.00077 0.00008 -0.00010 0.00004 0.00005 0.00012 0.00009 0.00007 0.00009 -0.00010 0.00025 0.00022 -0.00032 0.00008 -0.00001 0.00010 -0.00007 -0.00005 -0.00002 0.00003 0.00006 0.00005 0.00010 -0.00010 0.00006 0.00014 -0.00006 0.00014 0.00005 -0.00005 0.00005 -0.00001 0.00051 -0.00089 -0.00003 -0.00096 -0.00010 0.00013 0.00028 0.00011 0.00026 0.00013 0.00020 0.00020 0.00028 0.00062 0.00092 -0.00110 -0.00080 -0.00012 -0.00061 -0.00033 -0.00082 0.00009 0.00004 0.00007 0.00078 0.00073 0.00076 0.00033 -0.00013 -0.00018 -0.00012 -0.00023 -0.00004 -0.00003 -0.00002 0.00008 0.00003 -0.00001 0.00020 -0.00002 -0.00002 0.00017 0.00002 0.00000 -0.00009 0.00002 -0.00000 0.00000 -0.00000 -0.00005 0.00000 0.00002 -0.00018 -0.00001 0.00000 0.00011 0.00003 -0.00004 0.00001 -0.00017 0.00018 -0.00006 -0.00000 0.00002 -0.00002 0.00004 0.00004 -0.00005 0.00015 0.00025 -0.00013 -0.00003 -0.00001 -0.00002 0.00001 0.00012 0.00004 0.00005 -0.00005 -0.00002 0.00000 -0.00003 -0.00015 0.00017 -0.00007 -0.00020 0.00014 -0.00019 -0.00008 0.00002 0.00018 -0.00010 -0.00060 -0.00007 0.00010 -0.00001 0.00016 -0.00013 -0.00013 -0.00008 -0.00008 0.00026 0.00021 0.00030 0.00025 0.00009 -0.00010 0.00016 -0.00004 0.00005 -0.00023 0.00006 -0.00022 -0.00012 -0.00008 -0.00011 0.00004 0.00009 0.00005 -0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00005 -0.00004 0.00007 0.00017 0.00015 0.00002 -0.00027 0.00001 0.00001 -0.00033 -0.00025 0.00000 0.00007 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00014 0.00001 -0.00002 -0.00003 -0.00002 -0.00010 0.00005 0.00008 0.00096 0.00003 -0.00010 0.00007 0.00004 0.00016 0.00012 0.00002 0.00024 0.00015 0.00012 0.00020 -0.00032 0.00006 -0.00001 0.00022 -0.00004 -0.00000 -0.00007 0.00002 0.00006 0.00003 -0.00005 0.00007 -0.00001 -0.00006 0.00007 -0.00005 -0.00004 -0.00003 0.00023 -0.00011 -0.00009 -0.00096 0.00007 -0.00097 0.00006 -0.00000 0.00015 0.00003 0.00018 0.00039 0.00042 0.00050 0.00053 0.00071 0.00082 -0.00094 -0.00083 -0.00007 -0.00084 -0.00027 -0.00104 -0.00003 -0.00003 -0.00005 0.00083 0.00082 0.00081 0.00032 -0.00009 -0.00019 -0.00014 -0.00022 1.96010 1.95989 1.92577 2.84289 2.84379 1.85997 3.32354 1.81632 1.83978 3.32380 2.88751 1.81436 2.75471 1.83775 1.83987 1.81628 1.83767 1.86001 1.81822 1.84042 3.36190 2.66643 2.66646 2.69756 1.85650 1.84303 1.84353 1.85876 2.19495 2.02463 2.20569 2.09550 1.98195 1.90848 1.83520 1.83673 2.02411 2.19457 1.85859 1.83533 1.90782 1.83688 1.86804 2.64959 1.94479 1.94460 1.85885 1.92524 1.89401 1.89382 3.11005 3.04239 3.04238 2.99302 3.03714 3.02870 3.23261 3.05112 3.11694 3.28865 3.04366 2.18791 -0.96457 -2.17617 0.95454 -2.10372 -0.16546 -0.18405 1.75421 0.16675 2.10508 -1.75263 0.18570 1.83570 -2.52825 -0.56274 1.35649 0.56027 -1.83736 -1.35841 2.52715 2.06368 -2.06103 0.00116 -1.08794 1.07054 3.13272 -3.13269 -0.30437 0.29345 -1.80220 2.38877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000027 0.001330 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.729129e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0373 1.0372 1.019 1.5043 1.5048 0.9842 1.7589 0.9612 0.9736 1.7591 1.5281 0.9601 1.4577 0.9725 0.9736 0.9611 0.9725 0.9843 0.9622 0.9739 1.7791 1.411 1.411 1.4275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 21 22 22 22 22 22 22 25 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 21 25 23 24 25 24 25 25 22 106.3705 105.604 105.6232 106.4944 125.7065 116.0011 126.3823 120.0595 113.5549 109.3389 105.1425 105.2357 115.9592 125.7308 106.4821 105.1457 109.3283 105.2425 107.0311 151.7977 111.4301 111.4175 106.5082 110.3068 108.5153 108.5062 178.1956 -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 = 0.0001|-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 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 11 1 5 1 1 11 1 2 3 4 8 18 2 3 4 8 11 16 13 7 16 11 16 13 7 17 12 5 4 7 17 12 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.3124 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 174.3158 171.4908 174.0108 173.5342 185.2168 174.818 178.5743 188.4318 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 20 19 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 21 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 21 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 25 22 21 21 125.4132 -55.2694 -124.6297 54.6876 -120.534 -9.4885 -10.5468 100.4988 9.5318 120.5884 -100.447 10.6097 105.1372 -144.905 -32.1889 77.769 32.1047 -105.2247 -77.8156 144.8549 118.2419 -118.0863 0.0689 -62.3816 61.2903 179.4455 -179.5084 -17.4342 16.8241 -103.2505 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0267323589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0746,1.5225,1.3289;1.6504,.6661,1.4756;1.2578,1.8681,.3661;1.6564,-1.3192,1.7962;-1.0811,2.213,-2.1393;-1.1596,1.9137,-3.0471;-1.23,.527,1.1987;.1076,1.1881,1.3227;-1.6714,1.6396,-1.633;-1.9811,.9296,1.6398;2.3234,-.6417,1.5378;2.5606,-.8415,.6198;.3453,-2.3897,2.2234;-.414,-2.3119,1.6313;.0003,-2.1535,3.0871;1.4312,2.169,-1.0742;1.8437,1.3757,-1.4446;.5429,2.2354,-1.4932;2.1318,-.6632,-1.3467;2.4229,-1.279,-2.0215;1.1866,-.8265,-1.2094;-1.6366,-.4119,.152;-2.0873,-1.614,.6976;-2.6269,.1606,-.6521;-.4995,-.6901,-.6431; 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0.7216327 0.6925596 0.4706171 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. 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= 1.21D-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 -1.11736106e-01 -5.11274557e-01 4.89448974e-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 0.001474184 0.001467662 0.000775857 -0.001223191 0.002099202 -0.000492726 -0.000271553 -0.000914518 0.002285504 0.000019802 -0.001729675 0.000201461 0.003038134 0.002622454 0.001245268 -0.001098561 -0.000388802 -0.003261107 0.001541206 0.002318237 0.002619104 -0.000118665 -0.000774758 -0.000463905 -0.003973219 -0.004418841 0.002784344 -0.001771979 -0.000115988 0.000344105 0.001177527 -0.000043619 0.001212695 0.001005222 -0.000859762 -0.002940495 0.004114595 0.000418207 -0.000378632 -0.005396786 0.000767327 -0.003481915 -0.001515570 -0.000527644 0.003438428 0.000815569 0.002000325 0.000080786 0.001354249 -0.002922907 -0.001520357 -0.000718685 0.000375346 -0.001262247 0.002922511 0.004148646 0.003414343 0.001294500 -0.001963770 -0.002498368 -0.005784611 -0.001134531 0.000186503 -0.002844022 0.000334924 0.001989281 -0.000354290 -0.006744498 0.005403295 -0.003800125 0.005687775 -0.005772738 0.010113759 0.000299208 -0.003908482 0.010113759 0.002796963 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032998473786 -860.033002541027 -0.000004067241 -860.033002554981 -0.000000013954 -860.033002583670 -0.000000028689 -860.033002585348 -0.000000001678 -860.033002585368 -0.000000000020 -860.033002585378 -0.000000000010 -860.033002585 7 8.574110986773e+02 -3.698503994346e+03 1.152110765230e+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) PT28189.300S Mon Apr 24 21:22:49 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 -0.652522 0.438508 0.454415 0.418156 -0.604865 0.270178 -0.848591 0.489261 0.310959 0.306723 -0.683309 0.337846 -0.563048 0.296107 0.253680 -0.690216 0.328248 0.436298 -0.661067 0.309533 0.314136 1.023836 -0.384395 -0.396230 -0.503642 -0.00000 -24.65098 -24.64330 -24.64327 -19.18124 -19.16347 -19.14281 -19.14278 -19.13893 -19.13892 -19.13515 -6.86073 -1.20253 -1.16018 -1.15669 -1.08940 -1.05301 -1.03711 -1.03469 -1.02467 -1.02283 -1.01812 -0.59932 -0.58758 -0.58009 -0.57150 -0.55972 -0.55672 -0.55046 -0.54944 -0.52958 -0.50419 -0.50067 -0.45810 -0.44615 -0.43917 -0.42885 -0.42259 -0.41582 -0.41107 -0.40289 -0.39562 -0.38805 -0.38683 -0.37292 -0.36771 -0.35716 -0.34079 -0.34048 -0.33510 -0.33452 -0.33023 -0.01778 0.00365 0.00748 0.03220 0.04231 0.07084 0.07766 0.07916 0.09429 0.10272 0.10591 0.11503 0.13191 0.13754 0.14312 0.15129 0.15409 0.15540 0.16051 0.16172 0.17790 0.17868 0.18473 0.19535 0.21131 0.21147 0.21898 0.22082 0.22720 0.22796 0.23211 0.24134 0.24223 0.25787 0.26195 0.26261 0.26967 0.27508 0.28565 0.29157 0.29498 0.30243 0.30616 0.31399 0.32003 0.32254 0.33715 0.35075 0.35097 0.36968 0.36990 0.37454 0.39342 0.41039 0.43777 0.44104 0.45247 0.46309 0.47708 0.49255 0.49744 0.50268 0.51003 0.52746 0.52927 0.52967 0.55472 0.55963 0.56811 0.57325 0.59196 0.60399 0.61313 0.62408 0.63282 0.63694 0.66227 0.67346 0.69972 0.77481 0.90469 0.91594 0.93132 0.95781 0.96277 0.96721 0.98089 1.00007 1.00126 1.01457 1.02052 1.02564 1.03010 1.03767 1.04047 1.04264 1.06931 1.08372 1.09748 1.10555 1.11189 1.11743 1.17202 1.24121 1.24264 1.24961 1.28597 1.28809 1.30105 1.30367 1.31575 1.32326 1.32970 1.35913 1.36331 1.36583 1.37963 1.38122 1.38314 1.39606 1.41805 1.41876 1.42606 1.44310 1.44913 1.46286 1.47484 1.48247 1.50343 1.51213 1.52495 1.54528 1.55318 1.57408 1.59461 1.61242 1.63843 1.63941 1.66442 1.68871 1.69072 1.70766 1.73821 1.74620 1.76909 1.77852 1.80421 1.83024 1.88980 1.89268 1.99725 2.00922 2.03106 2.03737 2.09355 2.11312 2.14400 2.16776 2.19657 2.19904 2.27530 2.27838 2.28774 2.33573 2.34176 2.35588 2.37329 2.41493 2.42761 2.46142 2.46681 2.48618 2.50478 2.60960 2.62285 2.66295 2.67146 2.70862 2.73061 2.74747 2.76984 2.79583 2.84574 2.93716 3.02785 3.05524 3.10030 3.11159 3.11310 3.12160 3.12302 3.13684 3.14418 3.14640 3.16922 3.18204 3.22638 3.27487 3.29659 3.29797 3.30919 3.31720 3.31898 3.33694 3.50238 3.54273 3.66223 3.67651 3.70872 3.71721 3.73304 3.77539 3.80200 3.81300 3.81326 3.84282 3.85825 3.86451 3.86673 3.88411 3.89537 3.89582 3.90794 3.91650 3.92615 3.93574 3.96160 3.96309 4.09197 4.22067 4.25241 4.37728 4.65362 4.73208 4.94968 4.96620 4.96988 4.99492 5.00045 5.05369 5.16663 5.29765 5.34931 5.37594 5.39217 5.39452 5.44923 5.55841 5.62998 5.64580 5.64792 5.65004 5.68762 5.73575 5.75434 6.32142 6.35391 6.40565 6.43590 6.46092 6.49400 6.52105 6.65259 6.73043 14.56558 49.86616 49.87259 49.88163 49.88871 49.91698 49.93856 49.96633 66.82545 66.85498 66.87130 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 -0.658302 0.456010 0.456896 0.406593 -0.640130 0.285745 -0.868765 0.514733 0.313837 0.293813 -0.666232 0.325688 -0.640226 0.313750 0.285834 -0.666963 0.325169 0.407417 -0.640742 0.308157 0.299554 1.013522 -0.365351 -0.365977 -0.494031 -0.00000 1.65908016e-03 -9.95590144e-02 8.45394585e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0042 -0.2531 0.2149 0.3320 -56.5962 -74.3877 -61.1508 0.1207 0.1415 -13.8883 7.4487 -10.3428 2.8941 0.1207 0.1415 -13.8883 -0.9828 -1.0229 24.2828 0.6674 42.0914 -8.8215 0.0282 -2.7607 8.8355 -0.1674 -851.6666 -1194.8503 -374.8542 3.9210 0.5264 -0.2342 -85.4399 0.9528 -91.1034 -432.1181 -315.4874 -210.2917 -16.9590 0.5200 -0.8056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0330026 1.966E-9 1.938E-5 -5.0281738,0.1013373,4.9268365,-9.400201,-5.8929123,-2.4449106 C01 [X(B1F3H14O7)] 0.1052585 -0.0379092 -0.0674182 -0.000006138 -0.000001363 -0.000015099 -0.000003718 0.000014732 -0.000005785 0.000010795 0.000000455 0.000010152 0.000023573 0.000001308 -0.000010720 0.000000638 0.000047277 -0.000020613 -0.000010321 -0.000040354 0.000011080 0.000000999 -0.000017140 -0.000027962 0.000013706 -0.000003285 -0.000002434 0.000019978 0.000026619 -0.000005267 0.000002917 -0.000008124 0.000003973 -0.000016717 0.000004481 0.000023001 -0.000001657 -0.000013467 -0.000004187 -0.000004391 0.000012359 0.000009527 0.000009597 -0.000012934 0.000016562 -0.000012560 -0.000002491 -0.000013006 -0.000023287 -0.000023974 -0.000022905 -0.000005519 0.000008142 0.000002244 0.000026270 0.000003858 0.000030718 0.000003858 -0.000003697 -0.000009389 0.000000535 0.000002241 0.000003185 -0.000007297 0.000029350 -0.000009623 -0.000059700 0.000042382 0.000022589 0.000004437 0.000022533 -0.000021324 0.000000346 -0.000029126 0.000016815 0.000033655 -0.000059785 0.000018467 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0423,1.6276,1.3032;1.582,.7602,1.4827;1.2278,1.8884,.3167;1.635,-1.2622,1.8286;-1.0049,1.8558,-2.3374;-1.562,2.5524,-2.6956;-1.3392,.7589,1.1894;.0618,1.3517,1.3344;-1.5979,1.2391,-1.8727;-2.1228,1.0235,1.677;2.2837,-.5673,1.5734;2.5415,-.7813,.6604;.3364,-2.4225,2.0752;-.5195,-2.1967,1.6699;.1369,-2.8749,2.8994;1.4548,2.0765,-1.159;1.9,1.2635,-1.4532;.5875,2.0794,-1.6242;2.1944,-.6832,-1.2799;2.5247,-1.2812,-1.9574;1.2445,-.8697,-1.1734;-1.5851,-.3063,.2252;-2.0193,-1.4882,.8621;-2.5175,.0921,-.7561;-.337,-.5692,-.4159; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF64 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0423,1.6276,1.3032;1.582,.7602,1.4827;1.2278,1.8884,.3167;1.635,-1.2622,1.8286;-1.0049,1.8558,-2.3374;-1.562,2.5524,-2.6956;-1.3392,.7589,1.1894;.0618,1.3518,1.3344;-1.5979,1.2391,-1.8727;-2.1228,1.0235,1.677;2.2837,-.5673,1.5734;2.5415,-.7813,.6604;.3364,-2.4225,2.0752;-.5195,-2.1967,1.6699;.1369,-2.8749,2.8994;1.4548,2.0765,-1.159;1.9,1.2635,-1.4532;.5875,2.0794,-1.6242;2.1944,-.6832,-1.2799;2.5247,-1.2812,-1.9574;1.2445,-.8697,-1.1734;-1.5851,-.3063,.2252;-2.0193,-1.4882,.8621;-2.5175,.0921,-.7561;-.337,-.5692,-.4159; Optimization 7H2O-BF3/ CONF64 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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/gas/CONF64/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 4 5 5 5 7 7 7 11 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 14 15 17 18 20 21 25 23 24 25 1.0373 1.0372 1.019 1.5043 1.5048 0.9842 1.7589 0.9612 0.9736 1.7591 1.5281 0.9601 1.4577 0.9725 0.9736 0.9611 0.9725 0.9843 0.9622 0.9739 1.7791 1.411 1.411 1.4275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 21 22 22 22 22 22 22 25 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 21 25 23 24 25 24 25 25 22 106.3705 105.604 105.6232 106.4944 125.7065 116.0011 126.3823 120.0595 113.5549 109.3389 105.1425 105.2357 115.9592 125.7308 106.4821 105.1457 109.3283 105.2425 107.0311 151.7977 111.4301 111.4175 106.5082 110.3068 108.5153 108.5062 178.1956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 11 1 5 1 1 11 1 5 2 3 4 8 18 2 3 4 8 18 11 16 13 7 16 11 16 13 7 16 17 12 5 4 7 17 12 5 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.3124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.3158 171.4908 174.0108 173.5342 185.2168 174.818 178.5743 188.4318 174.3935 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 20 19 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 19 21 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 21 25 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 25 22 21 21 21 125.4132 -55.2694 -124.6297 54.6876 -120.534 -9.4885 -10.5468 100.4988 9.5318 120.5884 -100.447 10.6097 105.1372 -144.905 -32.1889 77.769 32.1047 -105.2247 -77.8156 144.8549 118.2419 -118.0863 0.0689 -62.3816 61.2903 179.4455 -179.5084 -17.4342 16.8241 -103.2505 136.8789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00000 0.00044 0.00114 0.00118 0.00244 0.00308 0.00325 0.00469 0.00717 0.00836 0.00892 0.01144 0.01396 0.01591 0.01668 0.01737 0.02040 0.02185 0.02301 0.02430 0.02733 0.02779 0.02855 0.02910 0.03408 0.03521 0.03970 0.04060 0.04381 0.05067 0.05782 0.05945 0.06272 0.07090 0.07910 0.08455 0.09085 0.10023 0.10492 0.11247 0.12202 0.13695 0.13925 0.15158 0.17733 0.19499 0.23307 0.27259 0.29019 0.31939 0.33048 0.36131 0.39112 0.41012 0.45350 0.46821 0.47229 0.48495 0.48828 0.48915 0.51134 0.54113 0.54302 0.54390 0.54553 0.54637 1.32308 2.37191 2.51153 Angle between NR and scaled steps= 1.75 degrees. Angle between quadratic step and forces= 89.16 degrees. 1 2 3 4 0.00242943 0.00032969 0.00000594 0.00000000 0.00150511 0.00000264 0.00000258 0.00000258 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 1.96015 1.95993 1.92570 2.84272 2.84363 1.85994 3.32380 1.81632 1.83977 3.32413 2.88776 1.81436 2.75463 1.83776 1.83986 1.81628 1.83768 1.85999 1.81821 1.84041 3.36204 2.66643 2.66648 2.69759 1.85652 1.84314 1.84347 1.85868 2.19399 2.02460 2.20579 2.09543 1.98191 1.90832 1.83508 1.83671 2.02387 2.19442 1.85846 1.83514 1.90814 1.83683 1.86805 2.64937 1.94482 1.94460 1.85892 1.92522 1.89395 1.89379 3.11010 3.04232 3.04238 2.99308 3.03706 3.02874 3.23264 3.05115 3.11671 3.28876 3.04374 2.18887 -0.96463 -2.17520 0.95448 -2.10371 -0.16560 -0.18408 1.75403 0.16636 2.10466 -1.75313 0.18517 1.83499 -2.52907 -0.56180 1.35733 0.56033 -1.83652 -1.35814 2.52820 2.06371 -2.06099 0.00120 -1.08876 1.06972 3.13191 -3.13301 -0.30428 0.29364 -1.80206 2.38899 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00003 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00000 0.00000 -0.00000 -0.00003 -0.00002 0.00003 0.00004 -0.00005 0.00004 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00007 0.00005 0.00002 -0.00006 0.00004 -0.00001 0.00009 0.00002 -0.00007 0.00003 -0.00005 -0.00000 0.00000 0.00005 -0.00005 -0.00004 0.00001 0.00002 0.00001 0.00005 0.00001 0.00005 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00001 0.00006 0.00050 -0.00033 -0.00013 0.00081 -0.00006 -0.00005 0.00069 -0.00036 0.00000 -0.00007 -0.00001 -0.00008 -0.00003 0.00001 -0.00016 -0.00001 0.00005 -0.00184 -0.00010 -0.00021 0.00026 0.00028 0.00002 -0.00010 -0.00025 0.00299 -0.00022 -0.00078 0.00098 -0.00011 0.00003 -0.00009 0.00022 0.00089 0.00265 0.00004 -0.00001 -0.00006 0.00032 -0.00001 0.00224 -0.00009 0.00012 -0.00003 0.00008 -0.00000 -0.00009 -0.00137 0.00024 0.00025 -0.00067 0.00123 -0.00101 0.00030 -0.00078 0.00113 0.00003 -0.00095 -0.00709 0.00258 -0.00665 0.00302 -0.00203 -0.00182 -0.00205 -0.00184 0.00176 0.00202 0.00176 0.00202 0.00111 0.00084 -0.00247 -0.00274 0.00204 -0.00292 0.00213 -0.00284 -0.00130 -0.00117 -0.00123 0.00734 0.00747 0.00741 -0.00347 0.15330 -0.14854 -0.14842 -0.14846 -0.00021 0.00001 0.00006 0.00050 -0.00033 -0.00013 0.00081 -0.00006 -0.00005 0.00069 -0.00036 0.00000 -0.00007 -0.00001 -0.00008 -0.00003 0.00001 -0.00016 -0.00001 0.00005 -0.00184 -0.00010 -0.00021 0.00026 0.00028 0.00002 -0.00010 -0.00025 0.00299 -0.00022 -0.00079 0.00096 -0.00012 0.00003 -0.00009 0.00022 0.00088 0.00264 0.00004 -0.00001 -0.00006 0.00032 -0.00001 0.00224 -0.00009 0.00012 -0.00003 0.00008 -0.00000 -0.00009 -0.00137 0.00024 0.00025 -0.00068 0.00123 -0.00101 0.00030 -0.00078 0.00113 0.00003 -0.00095 -0.00708 0.00258 -0.00665 0.00302 -0.00203 -0.00182 -0.00205 -0.00184 0.00176 0.00202 0.00176 0.00202 0.00111 0.00084 -0.00247 -0.00274 0.00204 -0.00293 0.00213 -0.00284 -0.00130 -0.00117 -0.00123 0.00734 0.00747 0.00741 -0.00347 0.15330 -0.14854 -0.14842 -0.14846 1.95995 1.95994 1.92575 2.84322 2.84330 1.85982 3.32461 1.81626 1.83972 3.32483 2.88740 1.81436 2.75456 1.83774 1.83978 1.81625 1.83769 1.85983 1.81821 1.84046 3.36020 2.66632 2.66627 2.69785 1.85680 1.84316 1.84338 1.85843 2.19698 2.02438 2.20500 2.09640 1.98179 1.90836 1.83500 1.83693 2.02476 2.19706 1.85850 1.83513 1.90808 1.83715 1.86803 2.65161 1.94473 1.94472 1.85889 1.92530 1.89395 1.89370 3.10873 3.04257 3.04264 2.99240 3.03829 3.02773 3.23295 3.05037 3.11784 3.28879 3.04279 2.18179 -0.96205 -2.18185 0.95750 -2.10575 -0.16742 -0.18613 1.75220 0.16812 2.10668 -1.75137 0.18719 1.83610 -2.52823 -0.56427 1.35458 0.56238 -1.83944 -1.35601 2.52536 2.06241 -2.06217 -0.00003 -1.08142 1.07718 3.13932 -3.13648 -0.15099 0.14510 -1.95048 2.24053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000027 0.008030 0.002499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.951933e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 828.9760746140 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) -0.0269467610 0.000000 1.037268 0.000000 1.037152 1.660733 0.000000 2.996349 2.052382 3.518211 0.000000 4.182924 4.741920 3.468438 5.834980 0.000000 4.860822 5.527646 4.159018 6.726094 0.961153 0.000000 2.537506 2.935849 2.937173 3.652306 3.708567 4.284824 0.000000 1.019034 1.637986 1.638102 3.090646 3.856659 4.507636 1.528139 0.000000 4.148225 4.647590 3.633110 5.514394 0.973565 1.550161 3.110366 3.612856 0.000000 3.243842 3.719218 3.718245 4.401002 4.249453 4.666019 0.960115 2.235535 3.594806 0.000000 2.536114 1.504303 2.953796 0.984240 5.655207 6.538088 3.877100 2.945703 5.496033 4.686065 0.000000 2.909214 1.993233 2.995188 1.554849 5.340282 6.262192 4.208546 3.339648 5.256795 5.103595 0.972500 0.000000 4.182997 3.468693 4.740335 1.758882 6.290804 7.149397 3.703172 3.856078 5.721483 4.252206 2.735978 3.091534 0.000000 4.147141 3.632403 4.644588 2.353889 5.719845 6.534349 3.104531 3.611372 5.051520 3.597241 3.243840 3.520272 0.973614 0.000000 4.862105 4.160398 5.527167 2.447835 7.148968 7.977839 4.278725 4.507746 6.535165 4.668868 3.419356 3.895920 0.961134 1.550062 0.000000 2.536517 2.954230 1.504786 4.483838 2.736362 3.418879 3.880407 2.946630 3.244945 4.685202 3.891375 3.557821 5.652576 5.491855 6.536330 0.000000 2.909640 2.995718 1.993671 4.149683 3.093764 3.897459 4.210804 3.340315 3.523093 5.102876 3.558060 3.010048 5.336812 5.251782 6.259444 0.972459 0.000000 2.996802 3.518912 2.052705 4.917912 1.759056 2.447777 3.656854 3.091813 2.354492 4.399878 4.484148 4.149906 5.832337 5.510146 6.723967 0.984266 1.554907 0.000000 3.652343 3.176577 3.177488 3.211086 4.219103 5.155951 4.545742 3.940036 4.292863 5.504075 2.857078 1.973591 4.211188 4.284554 5.148153 2.859649 1.976502 3.214496 0.000000 4.614154 4.109841 4.110931 3.889243 4.737494 5.651772 5.384679 4.882094 4.832758 6.334088 3.610358 2.665241 4.727953 4.823186 5.641849 3.613358 2.668375 3.893299 0.962157 0.000000 3.522861 3.134519 3.134853 3.052645 3.720635 4.680158 3.861415 3.552815 3.607689 4.800791 2.952350 2.247887 3.713378 3.599564 4.672822 2.953690 2.249144 3.054840 0.973904 1.556645 0.000000 3.435836 3.570570 3.568943 3.722081 3.402684 4.087017 1.457689 2.586817 2.605740 2.040901 4.105313 4.176580 3.404836 2.606916 4.088331 4.103001 4.174633 3.719149 4.085594 4.754467 3.206226 0.000000 4.390369 4.290571 4.716142 3.786723 4.737934 5.403007 2.370399 3.552302 3.885249 2.642541 4.457551 4.619644 2.809590 1.844909 3.274572 5.372225 5.319179 5.069978 4.794952 5.351723 3.895899 1.411011 0.000000 4.389809 4.718517 4.290097 5.075280 2.810581 3.275360 2.370245 3.550993 1.846189 2.634985 5.377121 5.325705 4.741740 3.887875 5.404778 4.458668 4.623119 3.787378 4.803954 5.362243 3.905366 1.411041 2.316015 0.000000 3.111815 3.009070 3.004125 3.067144 3.165215 4.054793 2.311966 2.629165 2.642347 3.178982 3.290273 3.080512 3.177131 2.651937 4.066034 3.280574 3.072320 3.054433 2.677259 3.327610 1.779114 1.427504 2.303906 2.303799 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:.0088,-1.3028,-1.8498;.8421,-1.6162,-1.3175;-.8186,-1.6279,-1.3156;2.4685,-1.1836,-.1428;-3.1479,.3138,.368;-3.9942,.6668,.0799;-.0058,1.1935,-1.3946;.002,-.2866,-1.7749;-2.5344,1.0684,.4123;-.0162,1.9374,-2.0015;1.961,-1.9915,-.3847;1.5232,-2.2737,.4366;3.1428,.3588,.3671;2.517,1.1033,.4125;3.9834,.7261,.0805;-1.9303,-2.0197,-.3802;-1.4868,-2.2952,.4402;-2.4493,-1.2194,-.1376;.0205,-2.1288,1.7079;.0243,-2.3746,2.6381;.0126,-1.1557,1.67;-.0127,1.5867,.009;1.14,2.3291,.3422;-1.176,2.3162,.334;-.0088,.3782,.7688; 0.7216327 0.6925596 0.4706171 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= 1.21D-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 -860.033002585368 -860.033002585 1 8.574110989054e+02 -3.698503991758e+03 1.152110762414e+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 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= 3.54D+01 1.14D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.45D+00 2.23D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.26D-02 1.74D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.50D-05 1.11D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.69D-07 4.06D-05. 57 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.92D-10 1.54D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.45D-13 5.36D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.37D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 439 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.974 0.017 75.766 0.026 -2.272 68.684 90.481 -0.010 89.846 0.044 -3.241 84.519 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4134.800S Mon Apr 24 21:31:32 2023 -24.65098 -24.64330 -24.64327 -19.18124 -19.16347 -19.14281 -19.14278 -19.13893 -19.13892 -19.13515 -6.86073 -1.20253 -1.16018 -1.15669 -1.08940 -1.05301 -1.03711 -1.03469 -1.02467 -1.02283 -1.01812 -0.59932 -0.58758 -0.58009 -0.57150 -0.55972 -0.55672 -0.55046 -0.54944 -0.52958 -0.50419 -0.50067 -0.45810 -0.44615 -0.43917 -0.42885 -0.42259 -0.41582 -0.41107 -0.40289 -0.39562 -0.38805 -0.38683 -0.37292 -0.36771 -0.35716 -0.34079 -0.34048 -0.33510 -0.33452 -0.33023 -0.01778 0.00365 0.00748 0.03220 0.04231 0.07084 0.07766 0.07916 0.09429 0.10272 0.10591 0.11503 0.13191 0.13754 0.14312 0.15129 0.15409 0.15540 0.16051 0.16172 0.17790 0.17868 0.18473 0.19535 0.21131 0.21147 0.21898 0.22082 0.22720 0.22796 0.23211 0.24134 0.24223 0.25787 0.26195 0.26261 0.26967 0.27508 0.28565 0.29157 0.29498 0.30243 0.30616 0.31398 0.32003 0.32254 0.33715 0.35075 0.35097 0.36968 0.36990 0.37454 0.39342 0.41039 0.43777 0.44104 0.45247 0.46309 0.47708 0.49255 0.49744 0.50268 0.51003 0.52746 0.52927 0.52967 0.55472 0.55963 0.56811 0.57325 0.59196 0.60399 0.61313 0.62408 0.63282 0.63694 0.66227 0.67346 0.69972 0.77481 0.90469 0.91594 0.93132 0.95781 0.96277 0.96721 0.98089 1.00007 1.00126 1.01457 1.02052 1.02564 1.03010 1.03767 1.04047 1.04264 1.06931 1.08372 1.09748 1.10555 1.11189 1.11743 1.17202 1.24121 1.24264 1.24961 1.28597 1.28809 1.30105 1.30367 1.31575 1.32326 1.32970 1.35913 1.36331 1.36583 1.37963 1.38122 1.38314 1.39606 1.41805 1.41876 1.42606 1.44310 1.44913 1.46286 1.47484 1.48247 1.50343 1.51213 1.52495 1.54528 1.55318 1.57408 1.59461 1.61242 1.63843 1.63941 1.66442 1.68871 1.69072 1.70766 1.73821 1.74620 1.76909 1.77852 1.80421 1.83024 1.88980 1.89268 1.99725 2.00922 2.03106 2.03737 2.09355 2.11312 2.14400 2.16776 2.19657 2.19904 2.27530 2.27838 2.28774 2.33573 2.34176 2.35588 2.37329 2.41493 2.42761 2.46142 2.46681 2.48618 2.50478 2.60960 2.62285 2.66295 2.67146 2.70862 2.73061 2.74747 2.76984 2.79583 2.84574 2.93716 3.02785 3.05524 3.10030 3.11159 3.11310 3.12160 3.12302 3.13684 3.14418 3.14640 3.16922 3.18204 3.22638 3.27487 3.29659 3.29797 3.30919 3.31720 3.31898 3.33694 3.50238 3.54273 3.66223 3.67651 3.70872 3.71721 3.73304 3.77539 3.80200 3.81300 3.81326 3.84282 3.85825 3.86451 3.86673 3.88411 3.89537 3.89582 3.90794 3.91650 3.92615 3.93574 3.96160 3.96309 4.09197 4.22067 4.25241 4.37728 4.65362 4.73208 4.94968 4.96620 4.96988 4.99492 5.00045 5.05369 5.16663 5.29765 5.34931 5.37594 5.39217 5.39452 5.44923 5.55841 5.62998 5.64580 5.64792 5.65004 5.68762 5.73575 5.75434 6.32142 6.35391 6.40565 6.43590 6.46092 6.49400 6.52105 6.65259 6.73043 14.56558 49.86616 49.87259 49.88163 49.88871 49.91698 49.93856 49.96633 66.82545 66.85498 66.87130 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 -0.658302 0.456010 0.456896 0.406593 -0.640130 0.285745 -0.868765 0.514733 0.313837 0.293813 -0.666232 0.325688 -0.640226 0.313750 0.285834 -0.666963 0.325169 0.407417 -0.640742 0.308157 0.299554 1.013522 -0.365351 -0.365977 -0.494031 -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 0.769337 -0.040548 -0.574951 0.066049 -0.040642 0.065623 -0.033031 1.013522 -0.365351 -0.365977 -0.494031 0.00000 1.65919735e-03 -9.95589646e-02 8.45397308e-02 7.99738469e+01 1.65997575e-02 7.57661189e+01 2.64005386e-02 -2.27237862e+00 6.86844995e+01 -5.3735 -5.0811 -0.0011 -0.0004 0.0006 6.2152 42.5829 46.5413 53.0403 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 42.5818 46.5350 53.0370 74.0208 82.5190 87.3923 88.9148 125.9298 142.5497 156.8624 159.0732 170.8705 172.1071 192.0422 203.0548 206.2799 233.7810 241.8317 273.9454 321.1365 344.4151 346.4380 358.5017 371.7055 388.2145 390.5513 403.3192 494.6228 501.6037 514.1697 534.4155 594.4690 600.3409 620.4859 647.9965 732.3944 751.7417 776.8658 804.4320 830.6462 927.0730 957.2393 989.7688 1038.6275 1050.8208 1056.8663 1171.0245 1445.9392 1616.3392 1646.2593 1650.7669 1697.2444 1713.4912 1795.3596 1846.4816 2431.7912 2585.9367 2903.1199 3454.1266 3461.7477 3645.7759 3654.9989 3667.2026 3677.9171 3709.4543 3884.5048 3894.0515 3894.1887 3896.1014 5.6359 8.8201 5.6047 12.2769 9.3106 6.7365 6.8742 6.6721 6.1972 1.4854 3.7066 3.6263 1.9773 1.9354 1.1096 4.1598 5.2250 5.2693 7.2782 1.5000 2.9742 1.0709 2.5187 5.3466 3.5685 1.3364 1.3894 6.1425 8.3611 5.3179 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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) 0 1-A -860.0330026 1.664E-9 1.938E-5 0.190104 0.2104072 -859.8225954 -859.8216512 -859.890819 -5.0281749,0.1013379,4.926837,-9.4002014,-5.8929142,-2.4449119 C01 [X(B1F3H14O7)] 0.1052585 -0.0379095 -0.0674183 -1.0246685 0.0871068 0.0386891 0.0957855 -0.912561 0.224371 0.0471647 0.227318 -0.96858 0.5454501 -0.4681452 0.1346471 -0.4672144 1.0795194 -0.1602389 0.1164603 -0.1097548 0.3100025 0.2781715 0.0721631 -0.1739882 0.0698987 0.3632223 -0.2152886 -0.1571121 -0.266454 1.2930454 0.5596186 0.2738264 -0.1068464 0.2354879 0.5237863 -0.1578036 -0.0909099 -0.160131 0.3314618 -0.6372472 -0.0964295 -0.0425255 -0.0966639 -0.626522 0.0438898 -0.0869678 0.0621907 -0.7606391 0.1932869 0.0543522 -0.0339753 0.0182124 0.2885488 0.0185514 0.0062572 0.0094941 0.3520238 -0.8931111 -0.1558136 -0.0901881 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-0.000010321 -0.000040353 0.000011081 0.000000982 -0.000017136 -0.000027953 0.000013627 -0.000003318 -0.000002442 0.000019978 0.000026619 -0.000005267 0.000002946 -0.000008138 0.000003952 -0.000016702 0.000004505 0.000023019 -0.000001656 -0.000013467 -0.000004212 -0.000004384 0.000012362 0.000009527 0.000009592 -0.000012931 0.000016558 -0.000012560 -0.000002492 -0.000013005 -0.000023288 -0.000023985 -0.000022889 -0.000005521 0.000008150 0.000002247 0.000026270 0.000003859 0.000030719 0.000003863 -0.000003697 -0.000009389 0.000000538 0.000002241 0.000003185 -0.000007304 0.000029351 -0.000009620 -0.000059668 0.000042375 0.000022647 0.000004436 0.000022534 -0.000021328 0.000000306 -0.000029110 0.000016779 0.000033666 -0.000059784 0.000018465 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0423,1.6276,1.3032;1.582,.7602,1.4827;1.2278,1.8884,.3167;1.635,-1.2622,1.8286;-1.0049,1.8558,-2.3374;-1.562,2.5524,-2.6956;-1.3392,.7589,1.1894;.0618,1.3517,1.3344;-1.5979,1.2391,-1.8727;-2.1228,1.0235,1.677;2.2837,-.5673,1.5734;2.5415,-.7813,.6604;.3364,-2.4225,2.0752;-.5195,-2.1967,1.6699;.1369,-2.8749,2.8994;1.4548,2.0765,-1.159;1.9,1.2635,-1.4532;.5875,2.0794,-1.6242;2.1944,-.6832,-1.2799;2.5247,-1.2812,-1.9574;1.2445,-.8697,-1.1734;-1.5851,-.3063,.2252;-2.0193,-1.4882,.8621;-2.5175,.0921,-.7561;-.337,-.5692,-.4159; Gaussian 16 24-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 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0423,1.6276,1.3032;1.582,.7602,1.4827;1.2278,1.8884,.3167;1.635,-1.2622,1.8286;-1.0049,1.8558,-2.3374;-1.562,2.5524,-2.6956;-1.3392,.7589,1.1894;.0618,1.3518,1.3344;-1.5979,1.2391,-1.8727;-2.1228,1.0235,1.677;2.2837,-.5673,1.5734;2.5415,-.7813,.6604;.3364,-2.4225,2.0752;-.5195,-2.1967,1.6699;.1369,-2.8749,2.8994;1.4548,2.0765,-1.159;1.9,1.2635,-1.4532;.5875,2.0794,-1.6242;2.1944,-.6832,-1.2799;2.5247,-1.2812,-1.9574;1.2445,-.8697,-1.1734;-1.5851,-.3063,.2252;-2.0193,-1.4882,.8621;-2.5175,.0921,-.7561;-.337,-.5692,-.4159; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF64 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 828.9760746140 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) -0.0269467610 0.000000 1.037268 0.000000 1.037152 1.660733 0.000000 2.996349 2.052382 3.518211 0.000000 4.182924 4.741920 3.468438 5.834980 0.000000 4.860822 5.527646 4.159018 6.726094 0.961153 0.000000 2.537506 2.935849 2.937173 3.652306 3.708567 4.284824 0.000000 1.019034 1.637986 1.638102 3.090646 3.856659 4.507636 1.528139 0.000000 4.148225 4.647590 3.633110 5.514394 0.973565 1.550161 3.110366 3.612856 0.000000 3.243842 3.719218 3.718245 4.401002 4.249453 4.666019 0.960115 2.235535 3.594806 0.000000 2.536114 1.504303 2.953796 0.984240 5.655207 6.538088 3.877100 2.945703 5.496033 4.686065 0.000000 2.909214 1.993233 2.995188 1.554849 5.340282 6.262192 4.208546 3.339648 5.256795 5.103595 0.972500 0.000000 4.182997 3.468693 4.740335 1.758882 6.290804 7.149397 3.703172 3.856078 5.721483 4.252206 2.735978 3.091534 0.000000 4.147141 3.632403 4.644588 2.353889 5.719845 6.534349 3.104531 3.611372 5.051520 3.597241 3.243840 3.520272 0.973614 0.000000 4.862105 4.160398 5.527167 2.447835 7.148968 7.977839 4.278725 4.507746 6.535165 4.668868 3.419356 3.895920 0.961134 1.550062 0.000000 2.536517 2.954230 1.504786 4.483838 2.736362 3.418879 3.880407 2.946630 3.244945 4.685202 3.891375 3.557821 5.652576 5.491855 6.536330 0.000000 2.909640 2.995718 1.993671 4.149683 3.093764 3.897459 4.210804 3.340315 3.523093 5.102876 3.558060 3.010048 5.336812 5.251782 6.259444 0.972459 0.000000 2.996802 3.518912 2.052705 4.917912 1.759056 2.447777 3.656854 3.091813 2.354492 4.399878 4.484148 4.149906 5.832337 5.510146 6.723967 0.984266 1.554907 0.000000 3.652343 3.176577 3.177488 3.211086 4.219103 5.155951 4.545742 3.940036 4.292863 5.504075 2.857078 1.973591 4.211188 4.284554 5.148153 2.859649 1.976502 3.214496 0.000000 4.614154 4.109841 4.110931 3.889243 4.737494 5.651772 5.384679 4.882094 4.832758 6.334088 3.610358 2.665241 4.727953 4.823186 5.641849 3.613358 2.668375 3.893299 0.962157 0.000000 3.522861 3.134519 3.134853 3.052645 3.720635 4.680158 3.861415 3.552815 3.607689 4.800791 2.952350 2.247887 3.713378 3.599564 4.672822 2.953690 2.249144 3.054840 0.973904 1.556645 0.000000 3.435836 3.570570 3.568943 3.722081 3.402684 4.087017 1.457689 2.586817 2.605740 2.040901 4.105313 4.176580 3.404836 2.606916 4.088331 4.103001 4.174633 3.719149 4.085594 4.754467 3.206226 0.000000 4.390369 4.290571 4.716142 3.786723 4.737934 5.403007 2.370399 3.552302 3.885249 2.642541 4.457551 4.619644 2.809590 1.844909 3.274572 5.372225 5.319179 5.069978 4.794952 5.351723 3.895899 1.411011 0.000000 4.389809 4.718517 4.290097 5.075280 2.810581 3.275360 2.370245 3.550993 1.846189 2.634985 5.377121 5.325705 4.741740 3.887875 5.404778 4.458668 4.623119 3.787378 4.803954 5.362243 3.905366 1.411041 2.316015 0.000000 3.111815 3.009070 3.004125 3.067144 3.165215 4.054793 2.311966 2.629165 2.642347 3.178982 3.290273 3.080512 3.177131 2.651937 4.066034 3.280574 3.072320 3.054433 2.677259 3.327610 1.779114 1.427504 2.303906 2.303799 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:.0088,-1.3028,-1.8498;.8421,-1.6162,-1.3175;-.8186,-1.6279,-1.3156;2.4685,-1.1836,-.1428;-3.1479,.3138,.368;-3.9942,.6668,.0799;-.0058,1.1935,-1.3946;.002,-.2866,-1.7749;-2.5344,1.0684,.4123;-.0162,1.9374,-2.0015;1.961,-1.9915,-.3847;1.5232,-2.2737,.4366;3.1428,.3588,.3671;2.517,1.1033,.4125;3.9834,.7261,.0805;-1.9303,-2.0197,-.3802;-1.4868,-2.2952,.4402;-2.4493,-1.2194,-.1376;.0205,-2.1288,1.7079;.0243,-2.3746,2.6381;.0126,-1.1557,1.67;-.0127,1.5867,.009;1.14,2.3291,.3422;-1.176,2.3162,.334;-.0088,.3782,.7688; 0.7216327 0.6925596 0.4706171 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= 1.21D-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 -860.033002585400 -860.033002585 1 8.574110989474e+02 -3.698503992606e+03 1.152110763221e+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. PT53.800S Mon Apr 24 21:31:39 2023 -24.65098 -24.64330 -24.64327 -19.18124 -19.16347 -19.14281 -19.14278 -19.13893 -19.13892 -19.13515 -6.86073 -1.20253 -1.16018 -1.15669 -1.08940 -1.05301 -1.03711 -1.03469 -1.02467 -1.02283 -1.01812 -0.59932 -0.58758 -0.58009 -0.57150 -0.55972 -0.55672 -0.55046 -0.54944 -0.52958 -0.50419 -0.50067 -0.45810 -0.44615 -0.43917 -0.42885 -0.42259 -0.41582 -0.41107 -0.40289 -0.39562 -0.38805 -0.38683 -0.37292 -0.36771 -0.35716 -0.34079 -0.34048 -0.33510 -0.33452 -0.33023 -0.01778 0.00365 0.00748 0.03220 0.04231 0.07084 0.07766 0.07916 0.09429 0.10272 0.10591 0.11503 0.13191 0.13754 0.14312 0.15129 0.15409 0.15540 0.16051 0.16172 0.17790 0.17868 0.18473 0.19535 0.21131 0.21147 0.21898 0.22082 0.22720 0.22796 0.23211 0.24134 0.24223 0.25787 0.26195 0.26261 0.26967 0.27508 0.28565 0.29157 0.29498 0.30243 0.30616 0.31398 0.32003 0.32254 0.33715 0.35075 0.35097 0.36968 0.36990 0.37454 0.39342 0.41039 0.43777 0.44104 0.45247 0.46309 0.47708 0.49255 0.49744 0.50268 0.51003 0.52746 0.52927 0.52967 0.55472 0.55963 0.56811 0.57325 0.59196 0.60399 0.61313 0.62408 0.63282 0.63694 0.66227 0.67346 0.69972 0.77481 0.90469 0.91594 0.93132 0.95781 0.96277 0.96721 0.98089 1.00007 1.00126 1.01457 1.02052 1.02564 1.03010 1.03767 1.04047 1.04264 1.06931 1.08372 1.09748 1.10555 1.11189 1.11743 1.17202 1.24121 1.24264 1.24961 1.28597 1.28809 1.30105 1.30367 1.31575 1.32326 1.32970 1.35913 1.36331 1.36583 1.37963 1.38122 1.38314 1.39606 1.41805 1.41876 1.42606 1.44310 1.44913 1.46286 1.47484 1.48247 1.50343 1.51213 1.52495 1.54528 1.55318 1.57408 1.59461 1.61242 1.63843 1.63941 1.66442 1.68871 1.69072 1.70766 1.73821 1.74620 1.76909 1.77852 1.80421 1.83024 1.88980 1.89268 1.99725 2.00922 2.03106 2.03737 2.09355 2.11312 2.14400 2.16776 2.19657 2.19904 2.27530 2.27838 2.28774 2.33573 2.34176 2.35588 2.37329 2.41493 2.42761 2.46142 2.46681 2.48618 2.50478 2.60960 2.62285 2.66295 2.67146 2.70862 2.73061 2.74747 2.76984 2.79583 2.84574 2.93716 3.02785 3.05524 3.10030 3.11159 3.11310 3.12160 3.12302 3.13684 3.14418 3.14640 3.16922 3.18204 3.22638 3.27487 3.29659 3.29797 3.30919 3.31720 3.31898 3.33694 3.50238 3.54273 3.66223 3.67651 3.70872 3.71721 3.73304 3.77539 3.80200 3.81300 3.81326 3.84282 3.85825 3.86451 3.86673 3.88411 3.89537 3.89582 3.90794 3.91650 3.92615 3.93574 3.96160 3.96309 4.09197 4.22067 4.25241 4.37728 4.65362 4.73208 4.94968 4.96620 4.96988 4.99492 5.00045 5.05369 5.16663 5.29765 5.34931 5.37594 5.39217 5.39452 5.44923 5.55841 5.62998 5.64580 5.64792 5.65004 5.68762 5.73575 5.75434 6.32142 6.35391 6.40565 6.43590 6.46092 6.49400 6.52105 6.65259 6.73043 14.56558 49.86616 49.87259 49.88163 49.88871 49.91698 49.93856 49.96633 66.82545 66.85498 66.87130 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 -0.658301 0.456010 0.456896 0.406593 -0.640130 0.285745 -0.868765 0.514733 0.313837 0.293813 -0.666232 0.325688 -0.640226 0.313750 0.285834 -0.666963 0.325169 0.407417 -0.640742 0.308157 0.299554 1.013522 -0.365351 -0.365977 -0.494031 -0.00000 0.0042 -0.2531 0.2149 0.3320 -56.5962 -74.3877 -61.1508 0.1207 0.1415 -13.8883 7.4487 -10.3428 2.8941 0.1207 0.1415 -13.8883 -0.9828 -1.0229 24.2828 0.6674 42.0914 -8.8215 0.0282 -2.7607 8.8355 -0.1674 -851.6666 -1194.8503 -374.8542 3.9210 0.5264 -0.2342 -85.4399 0.9528 -91.1034 -432.1181 -315.4874 -210.2917 -16.9590 0.5200 -0.8056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF64 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0330026 RMSD=2.761e-09 Dipole=0.1052585,-0.037909,-0.0674182 Quadrupole=-5.0281727,0.1013363,4.9268364,-9.400201,-5.8929113,-2.4449098 PG=C01 [X(B1F3H14O7)] 0 1.0422537828 1.6275711086 1.3031893578 0 1.5819540755 0.760154823 1.4827357333 0 1.22779072 1.8883683134 0.3166576534 0 1.63504085 -1.2621743781 1.8286217479 0 -1.004940572 1.8558251299 -2.3373800169 0 -1.5619944344 2.552383541 -2.6955863294 0 -1.3392073788 0.7588711379 1.189435303 0 0.0617540766 1.3517495453 1.3343890301 0 -1.5979185744 1.2391452085 -1.8727179635 0 -2.1228412661 1.0234660271 1.6770099204 0 2.2837265388 -0.5673315031 1.5734180854 0 2.5415016496 -0.7812992543 0.6604417793 0 0.3364018467 -2.4225219812 2.0751879524 0 -0.5195439354 -2.1967090022 1.6698608436 0 0.1369273785 -2.8749384053 2.8993898827 0 1.4547996775 2.0764843305 -1.1589645611 0 1.9000239911 1.2635436767 -1.4532067842 0 0.5874514277 2.0794105884 -1.6242355496 0 2.1944151683 -0.6832132712 -1.2799118022 0 2.5247315405 -1.2811982839 -1.9574450117 0 1.2444814104 -0.8696732922 -1.173385445 0 -1.5850929501 -0.306323304 0.2251957356 0 -2.0192849298 -1.4881619694 0.8621320731 0 -2.5175380504 0.0920632633 -0.7560640653 0 -0.3370349543 -0.5691515088 -0.4159287858 Gaussian 16 24-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 geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0423,1.6276,1.3032;1.582,.7602,1.4827;1.2278,1.8884,.3167;1.635,-1.2622,1.8286;-1.0049,1.8558,-2.3374;-1.562,2.5524,-2.6956;-1.3392,.7589,1.1894;.0618,1.3518,1.3344;-1.5979,1.2391,-1.8727;-2.1228,1.0235,1.677;2.2837,-.5673,1.5734;2.5415,-.7813,.6604;.3364,-2.4225,2.0752;-.5195,-2.1967,1.6699;.1369,-2.8749,2.8994;1.4548,2.0765,-1.159;1.9,1.2635,-1.4532;.5875,2.0794,-1.6242;2.1944,-.6832,-1.2799;2.5247,-1.2812,-1.9574;1.2445,-.8697,-1.1734;-1.5851,-.3063,.2252;-2.0193,-1.4882,.8621;-2.5175,.0921,-.7561;-.337,-.5692,-.4159; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF64 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 828.9760746140 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) -0.0269467610 0.000000 1.037268 0.000000 1.037152 1.660733 0.000000 2.996349 2.052382 3.518211 0.000000 4.182924 4.741920 3.468438 5.834980 0.000000 4.860822 5.527646 4.159018 6.726094 0.961153 0.000000 2.537506 2.935849 2.937173 3.652306 3.708567 4.284824 0.000000 1.019034 1.637986 1.638102 3.090646 3.856659 4.507636 1.528139 0.000000 4.148225 4.647590 3.633110 5.514394 0.973565 1.550161 3.110366 3.612856 0.000000 3.243842 3.719218 3.718245 4.401002 4.249453 4.666019 0.960115 2.235535 3.594806 0.000000 2.536114 1.504303 2.953796 0.984240 5.655207 6.538088 3.877100 2.945703 5.496033 4.686065 0.000000 2.909214 1.993233 2.995188 1.554849 5.340282 6.262192 4.208546 3.339648 5.256795 5.103595 0.972500 0.000000 4.182997 3.468693 4.740335 1.758882 6.290804 7.149397 3.703172 3.856078 5.721483 4.252206 2.735978 3.091534 0.000000 4.147141 3.632403 4.644588 2.353889 5.719845 6.534349 3.104531 3.611372 5.051520 3.597241 3.243840 3.520272 0.973614 0.000000 4.862105 4.160398 5.527167 2.447835 7.148968 7.977839 4.278725 4.507746 6.535165 4.668868 3.419356 3.895920 0.961134 1.550062 0.000000 2.536517 2.954230 1.504786 4.483838 2.736362 3.418879 3.880407 2.946630 3.244945 4.685202 3.891375 3.557821 5.652576 5.491855 6.536330 0.000000 2.909640 2.995718 1.993671 4.149683 3.093764 3.897459 4.210804 3.340315 3.523093 5.102876 3.558060 3.010048 5.336812 5.251782 6.259444 0.972459 0.000000 2.996802 3.518912 2.052705 4.917912 1.759056 2.447777 3.656854 3.091813 2.354492 4.399878 4.484148 4.149906 5.832337 5.510146 6.723967 0.984266 1.554907 0.000000 3.652343 3.176577 3.177488 3.211086 4.219103 5.155951 4.545742 3.940036 4.292863 5.504075 2.857078 1.973591 4.211188 4.284554 5.148153 2.859649 1.976502 3.214496 0.000000 4.614154 4.109841 4.110931 3.889243 4.737494 5.651772 5.384679 4.882094 4.832758 6.334088 3.610358 2.665241 4.727953 4.823186 5.641849 3.613358 2.668375 3.893299 0.962157 0.000000 3.522861 3.134519 3.134853 3.052645 3.720635 4.680158 3.861415 3.552815 3.607689 4.800791 2.952350 2.247887 3.713378 3.599564 4.672822 2.953690 2.249144 3.054840 0.973904 1.556645 0.000000 3.435836 3.570570 3.568943 3.722081 3.402684 4.087017 1.457689 2.586817 2.605740 2.040901 4.105313 4.176580 3.404836 2.606916 4.088331 4.103001 4.174633 3.719149 4.085594 4.754467 3.206226 0.000000 4.390369 4.290571 4.716142 3.786723 4.737934 5.403007 2.370399 3.552302 3.885249 2.642541 4.457551 4.619644 2.809590 1.844909 3.274572 5.372225 5.319179 5.069978 4.794952 5.351723 3.895899 1.411011 0.000000 4.389809 4.718517 4.290097 5.075280 2.810581 3.275360 2.370245 3.550993 1.846189 2.634985 5.377121 5.325705 4.741740 3.887875 5.404778 4.458668 4.623119 3.787378 4.803954 5.362243 3.905366 1.411041 2.316015 0.000000 3.111815 3.009070 3.004125 3.067144 3.165215 4.054793 2.311966 2.629165 2.642347 3.178982 3.290273 3.080512 3.177131 2.651937 4.066034 3.280574 3.072320 3.054433 2.677259 3.327610 1.779114 1.427504 2.303906 2.303799 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:.0088,-1.3028,-1.8498;.8421,-1.6162,-1.3175;-.8186,-1.6279,-1.3156;2.4685,-1.1836,-.1428;-3.1479,.3138,.368;-3.9942,.6668,.0799;-.0058,1.1935,-1.3946;.002,-.2866,-1.7749;-2.5344,1.0684,.4123;-.0162,1.9374,-2.0015;1.961,-1.9915,-.3847;1.5232,-2.2737,.4366;3.1428,.3588,.3671;2.517,1.1033,.4125;3.9834,.7261,.0805;-1.9303,-2.0197,-.3802;-1.4868,-2.2952,.4402;-2.4493,-1.2194,-.1376;.0205,-2.1288,1.7079;.0243,-2.3746,2.6381;.0126,-1.1557,1.67;-.0127,1.5867,.009;1.14,2.3291,.3422;-1.176,2.3162,.334;-.0088,.3782,.7688; 0.7216327 0.6925596 0.4706171 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= 1.21D-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 -860.033002585401 -860.033002585 1 8.574110989474e+02 -3.698503992606e+03 1.152110763221e+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 7.5753 163.67 0.0176 0.000 49 52 -0.10558 51 52 0.65123 51 53 -0.21352 -859.754614339 2 Singlet-A 7.7928 159.10 0.0438 0.000 47 52 0.15843 48 54 -0.14473 49 54 0.19531 50 52 0.62231 51 54 0.10151 3 Singlet-A 7.8025 158.90 0.0025 0.000 47 54 0.13065 48 52 -0.18333 49 52 0.60448 50 54 0.22279 4 Singlet-A 7.9608 155.74 0.0762 0.000 47 54 -0.16968 48 52 0.60794 49 52 0.23976 49 53 0.10613 5 Singlet-A 7.9809 155.35 0.0312 0.000 47 52 0.62406 48 54 -0.17096 50 52 -0.22934 6 Singlet-A 8.2156 150.91 0.0193 0.000 46 52 0.57739 46 53 0.31604 49 53 -0.12173 51 53 0.13204 7 Singlet-A 8.3053 149.28 0.0076 0.000 46 52 -0.13653 49 52 -0.11108 51 52 0.21695 51 53 0.61631 51 55 0.11946 8 Singlet-A 8.4496 146.73 0.0153 0.000 47 52 -0.21367 48 54 -0.17727 49 54 0.24402 50 52 -0.17455 50 53 -0.22903 50 55 0.13951 51 54 0.48107 9 Singlet-A 8.4765 146.27 0.0000 0.000 47 54 0.21203 48 52 0.25935 48 53 0.10196 48 55 -0.10998 49 52 -0.17471 49 53 -0.28486 49 55 0.13284 50 54 0.45629 10 Singlet-A 8.5277 145.39 0.0018 0.000 47 52 0.11061 48 54 0.10516 49 54 -0.29458 50 53 0.41020 51 54 0.45424 11 Singlet-A 8.5684 144.70 0.0000 0.000 46 52 0.11386 47 54 0.12959 48 53 0.17689 49 52 -0.13437 49 53 0.58912 50 54 0.18920 51 53 0.13308 12 Singlet-A 8.5717 144.64 0.0137 0.000 47 53 -0.19778 48 54 -0.19731 49 54 0.31969 50 52 -0.15460 50 53 0.49130 51 54 -0.16283 13 Singlet-A 8.6659 143.07 0.0163 0.000 45 52 0.61553 45 53 -0.15678 47 53 0.27520 14 Singlet-A 8.7155 142.26 0.0000 0.000 47 54 0.15205 48 53 0.60789 49 53 -0.13532 50 54 -0.25554 15 Singlet-A 8.7276 142.06 0.0039 0.000 45 52 -0.24686 47 53 0.54089 48 54 0.16940 49 54 0.28321 50 53 0.14263 16 Singlet-A 8.7902 141.05 0.0014 0.000 47 52 0.13855 47 53 -0.28260 47 55 -0.11403 48 54 0.52478 49 54 0.29965 17 Singlet-A 8.7946 140.98 0.0008 0.000 44 52 0.15225 47 54 0.53554 48 52 0.13766 48 53 -0.26148 48 55 -0.11526 50 54 -0.27590 18 Singlet-A 8.8397 140.26 0.0007 0.000 44 52 0.62678 46 52 0.15030 46 53 -0.19432 47 54 -0.14022 19 Singlet-A 9.0258 137.37 0.0079 0.000 44 52 0.24388 46 52 -0.30842 46 53 0.53908 51 55 -0.11997 20 Singlet-A 9.0831 136.50 0.0000 0.000 42 52 -0.12868 49 55 -0.12592 51 53 -0.14219 51 55 0.63611 PT3233.500S Mon Apr 24 21:38:29 2023 -24.65098 -24.64330 -24.64327 -19.18124 -19.16347 -19.14281 -19.14278 -19.13893 -19.13892 -19.13515 -6.86073 -1.20253 -1.16018 -1.15669 -1.08940 -1.05301 -1.03711 -1.03469 -1.02467 -1.02283 -1.01812 -0.59932 -0.58758 -0.58009 -0.57150 -0.55972 -0.55672 -0.55046 -0.54944 -0.52958 -0.50419 -0.50067 -0.45810 -0.44615 -0.43917 -0.42885 -0.42259 -0.41582 -0.41107 -0.40289 -0.39562 -0.38805 -0.38683 -0.37292 -0.36771 -0.35716 -0.34079 -0.34048 -0.33510 -0.33452 -0.33023 -0.01778 0.00365 0.00748 0.03220 0.04231 0.07084 0.07766 0.07916 0.09429 0.10272 0.10591 0.11503 0.13191 0.13754 0.14312 0.15129 0.15409 0.15540 0.16051 0.16172 0.17790 0.17868 0.18473 0.19535 0.21131 0.21147 0.21898 0.22082 0.22720 0.22796 0.23211 0.24134 0.24223 0.25787 0.26195 0.26261 0.26967 0.27508 0.28565 0.29157 0.29498 0.30243 0.30616 0.31398 0.32003 0.32254 0.33715 0.35075 0.35097 0.36968 0.36990 0.37454 0.39342 0.41039 0.43777 0.44104 0.45247 0.46309 0.47708 0.49255 0.49744 0.50268 0.51003 0.52746 0.52927 0.52967 0.55472 0.55963 0.56811 0.57325 0.59196 0.60399 0.61313 0.62408 0.63282 0.63694 0.66227 0.67346 0.69972 0.77481 0.90469 0.91594 0.93132 0.95781 0.96277 0.96721 0.98089 1.00007 1.00126 1.01457 1.02052 1.02564 1.03010 1.03767 1.04047 1.04264 1.06931 1.08372 1.09748 1.10555 1.11189 1.11743 1.17202 1.24121 1.24264 1.24961 1.28597 1.28809 1.30105 1.30367 1.31575 1.32326 1.32970 1.35913 1.36331 1.36583 1.37963 1.38122 1.38314 1.39606 1.41805 1.41876 1.42606 1.44310 1.44913 1.46286 1.47484 1.48247 1.50343 1.51213 1.52495 1.54528 1.55318 1.57408 1.59461 1.61242 1.63843 1.63941 1.66442 1.68871 1.69072 1.70766 1.73821 1.74620 1.76909 1.77852 1.80421 1.83024 1.88980 1.89268 1.99725 2.00922 2.03106 2.03737 2.09355 2.11312 2.14400 2.16776 2.19657 2.19904 2.27530 2.27838 2.28774 2.33573 2.34176 2.35588 2.37329 2.41493 2.42761 2.46142 2.46681 2.48618 2.50478 2.60960 2.62285 2.66295 2.67146 2.70862 2.73061 2.74747 2.76984 2.79583 2.84574 2.93716 3.02785 3.05524 3.10030 3.11159 3.11310 3.12160 3.12302 3.13684 3.14418 3.14640 3.16922 3.18204 3.22638 3.27487 3.29659 3.29797 3.30919 3.31720 3.31898 3.33694 3.50238 3.54273 3.66223 3.67651 3.70872 3.71721 3.73304 3.77539 3.80200 3.81300 3.81326 3.84282 3.85825 3.86451 3.86673 3.88411 3.89537 3.89582 3.90794 3.91650 3.92615 3.93574 3.96160 3.96309 4.09197 4.22067 4.25241 4.37728 4.65362 4.73208 4.94968 4.96620 4.96988 4.99492 5.00045 5.05369 5.16663 5.29765 5.34931 5.37594 5.39217 5.39452 5.44923 5.55841 5.62998 5.64580 5.64792 5.65004 5.68762 5.73575 5.75434 6.32142 6.35391 6.40565 6.43590 6.46092 6.49400 6.52105 6.65259 6.73043 14.56558 49.86616 49.87259 49.88163 49.88871 49.91698 49.93856 49.96633 66.82545 66.85498 66.87130 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 -0.658301 0.456010 0.456896 0.406593 -0.640130 0.285745 -0.868765 0.514733 0.313837 0.293813 -0.666232 0.325688 -0.640226 0.313750 0.285834 -0.666963 0.325169 0.407417 -0.640742 0.308157 0.299554 1.013522 -0.365351 -0.365977 -0.494031 0.00000 0.0042 -0.2531 0.2149 0.3320 -56.5962 -74.3877 -61.1508 0.1207 0.1415 -13.8883 7.4487 -10.3428 2.8941 0.1207 0.1415 -13.8883 -0.9828 -1.0229 24.2828 0.6674 42.0914 -8.8215 0.0282 -2.7607 8.8355 -0.1674 -851.6666 -1194.8503 -374.8542 3.9210 0.5264 -0.2342 -85.4399 0.9528 -91.1034 -432.1181 -315.4874 -210.2917 -16.9590 0.5200 -0.8056 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF64 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0330026 RMSD=2.761e-09 PG=C01 [X(B1F3H14O7)] 0 1.0422537828 1.6275711086 1.3031893578 0 1.5819540755 0.760154823 1.4827357333 0 1.22779072 1.8883683134 0.3166576534 0 1.63504085 -1.2621743781 1.8286217479 0 -1.004940572 1.8558251299 -2.3373800169 0 -1.5619944344 2.552383541 -2.6955863294 0 -1.3392073788 0.7588711379 1.189435303 0 0.0617540766 1.3517495453 1.3343890301 0 -1.5979185744 1.2391452085 -1.8727179635 0 -2.1228412661 1.0234660271 1.6770099204 0 2.2837265388 -0.5673315031 1.5734180854 0 2.5415016496 -0.7812992543 0.6604417793 0 0.3364018467 -2.4225219812 2.0751879524 0 -0.5195439354 -2.1967090022 1.6698608436 0 0.1369273785 -2.8749384053 2.8993898827 0 1.4547996775 2.0764843305 -1.1589645611 0 1.9000239911 1.2635436767 -1.4532067842 0 0.5874514277 2.0794105884 -1.6242355496 0 2.1944151683 -0.6832132712 -1.2799118022 0 2.5247315405 -1.2811982839 -1.9574450117 0 1.2444814104 -0.8696732922 -1.173385445 0 -1.5850929501 -0.306323304 0.2251957356 0 -2.0192849298 -1.4881619694 0.8621320731 0 -2.5175380504 0.0920632633 -0.7560640653 0 -0.3370349543 -0.5691515088 -0.4159287858 Gaussian 16 24-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 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0423,1.6276,1.3032;1.582,.7602,1.4827;1.2278,1.8884,.3167;1.635,-1.2622,1.8286;-1.0049,1.8558,-2.3374;-1.562,2.5524,-2.6956;-1.3392,.7589,1.1894;.0618,1.3518,1.3344;-1.5979,1.2391,-1.8727;-2.1228,1.0235,1.677;2.2837,-.5673,1.5734;2.5415,-.7813,.6604;.3364,-2.4225,2.0752;-.5195,-2.1967,1.6699;.1369,-2.8749,2.8994;1.4548,2.0765,-1.159;1.9,1.2635,-1.4532;.5875,2.0794,-1.6242;2.1944,-.6832,-1.2799;2.5247,-1.2812,-1.9574;1.2445,-.8697,-1.1734;-1.5851,-.3063,.2252;-2.0193,-1.4882,.8621;-2.5175,.0921,-.7561;-.337,-.5692,-.4159; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF64 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 828.9760746140 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) -0.0269467610 0.000000 1.037268 0.000000 1.037152 1.660733 0.000000 2.996349 2.052382 3.518211 0.000000 4.182924 4.741920 3.468438 5.834980 0.000000 4.860822 5.527646 4.159018 6.726094 0.961153 0.000000 2.537506 2.935849 2.937173 3.652306 3.708567 4.284824 0.000000 1.019034 1.637986 1.638102 3.090646 3.856659 4.507636 1.528139 0.000000 4.148225 4.647590 3.633110 5.514394 0.973565 1.550161 3.110366 3.612856 0.000000 3.243842 3.719218 3.718245 4.401002 4.249453 4.666019 0.960115 2.235535 3.594806 0.000000 2.536114 1.504303 2.953796 0.984240 5.655207 6.538088 3.877100 2.945703 5.496033 4.686065 0.000000 2.909214 1.993233 2.995188 1.554849 5.340282 6.262192 4.208546 3.339648 5.256795 5.103595 0.972500 0.000000 4.182997 3.468693 4.740335 1.758882 6.290804 7.149397 3.703172 3.856078 5.721483 4.252206 2.735978 3.091534 0.000000 4.147141 3.632403 4.644588 2.353889 5.719845 6.534349 3.104531 3.611372 5.051520 3.597241 3.243840 3.520272 0.973614 0.000000 4.862105 4.160398 5.527167 2.447835 7.148968 7.977839 4.278725 4.507746 6.535165 4.668868 3.419356 3.895920 0.961134 1.550062 0.000000 2.536517 2.954230 1.504786 4.483838 2.736362 3.418879 3.880407 2.946630 3.244945 4.685202 3.891375 3.557821 5.652576 5.491855 6.536330 0.000000 2.909640 2.995718 1.993671 4.149683 3.093764 3.897459 4.210804 3.340315 3.523093 5.102876 3.558060 3.010048 5.336812 5.251782 6.259444 0.972459 0.000000 2.996802 3.518912 2.052705 4.917912 1.759056 2.447777 3.656854 3.091813 2.354492 4.399878 4.484148 4.149906 5.832337 5.510146 6.723967 0.984266 1.554907 0.000000 3.652343 3.176577 3.177488 3.211086 4.219103 5.155951 4.545742 3.940036 4.292863 5.504075 2.857078 1.973591 4.211188 4.284554 5.148153 2.859649 1.976502 3.214496 0.000000 4.614154 4.109841 4.110931 3.889243 4.737494 5.651772 5.384679 4.882094 4.832758 6.334088 3.610358 2.665241 4.727953 4.823186 5.641849 3.613358 2.668375 3.893299 0.962157 0.000000 3.522861 3.134519 3.134853 3.052645 3.720635 4.680158 3.861415 3.552815 3.607689 4.800791 2.952350 2.247887 3.713378 3.599564 4.672822 2.953690 2.249144 3.054840 0.973904 1.556645 0.000000 3.435836 3.570570 3.568943 3.722081 3.402684 4.087017 1.457689 2.586817 2.605740 2.040901 4.105313 4.176580 3.404836 2.606916 4.088331 4.103001 4.174633 3.719149 4.085594 4.754467 3.206226 0.000000 4.390369 4.290571 4.716142 3.786723 4.737934 5.403007 2.370399 3.552302 3.885249 2.642541 4.457551 4.619644 2.809590 1.844909 3.274572 5.372225 5.319179 5.069978 4.794952 5.351723 3.895899 1.411011 0.000000 4.389809 4.718517 4.290097 5.075280 2.810581 3.275360 2.370245 3.550993 1.846189 2.634985 5.377121 5.325705 4.741740 3.887875 5.404778 4.458668 4.623119 3.787378 4.803954 5.362243 3.905366 1.411041 2.316015 0.000000 3.111815 3.009070 3.004125 3.067144 3.165215 4.054793 2.311966 2.629165 2.642347 3.178982 3.290273 3.080512 3.177131 2.651937 4.066034 3.280574 3.072320 3.054433 2.677259 3.327610 1.779114 1.427504 2.303906 2.303799 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:.0088,-1.3028,-1.8498;.8421,-1.6162,-1.3175;-.8186,-1.6279,-1.3156;2.4685,-1.1836,-.1428;-3.1479,.3138,.368;-3.9942,.6668,.0799;-.0058,1.1935,-1.3946;.002,-.2866,-1.7749;-2.5344,1.0684,.4123;-.0162,1.9374,-2.0015;1.961,-1.9915,-.3847;1.5232,-2.2737,.4366;3.1428,.3588,.3671;2.517,1.1033,.4125;3.9834,.7261,.0805;-1.9303,-2.0197,-.3802;-1.4868,-2.2952,.4402;-2.4493,-1.2194,-.1376;.0205,-2.1288,1.7079;.0243,-2.3746,2.6381;.0126,-1.1557,1.67;-.0127,1.5867,.009;1.14,2.3291,.3422;-1.176,2.3162,.334;-.0088,.3782,.7688; 0.7216327 0.6925596 0.4706171 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= 2.12D-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 -860.038727384145 -860.076940269901 -0.038212885756 -860.077127601793 -0.000187331892 -860.077387580526 -0.000259978734 -860.077401799513 -0.000014218987 -860.077402992858 -0.000001193345 -860.077403054670 -0.000000061812 -860.077403067527 -0.000000012857 -860.077403067527 -0.000000000000 -860.077403067630 -0.000000000103 -860.077403068 10 8.572718715902e+02 -3.698695371084e+03 1.152396968573e+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. PT1473.800S Mon Apr 24 21:41:34 2023 -24.64739 -24.64042 -24.64038 -19.18015 -19.16168 -19.14117 -19.14114 -19.13885 -19.13885 -19.13161 -6.84891 -1.19725 -1.15555 -1.15246 -1.08729 -1.05023 -1.03508 -1.03223 -1.02255 -1.02003 -1.01463 -0.59492 -0.58503 -0.57830 -0.56778 -0.55658 -0.55398 -0.54873 -0.54791 -0.52532 -0.50005 -0.49605 -0.45671 -0.44484 -0.43861 -0.42767 -0.41967 -0.41370 -0.40988 -0.40178 -0.39420 -0.38644 -0.38547 -0.37097 -0.36528 -0.35611 -0.34064 -0.34023 -0.33482 -0.33441 -0.32835 -0.01725 0.00371 0.00757 0.03086 0.04125 0.06974 0.07665 0.07770 0.09364 0.10225 0.10557 0.11388 0.12993 0.13638 0.14031 0.15059 0.15233 0.15297 0.15645 0.15992 0.17452 0.17571 0.18023 0.19333 0.20441 0.20770 0.21676 0.21737 0.21825 0.22161 0.22787 0.23368 0.23606 0.25090 0.25194 0.25779 0.26622 0.26856 0.27131 0.28348 0.28629 0.29438 0.29850 0.30732 0.31142 0.31860 0.32564 0.33275 0.34615 0.34904 0.35113 0.37047 0.38485 0.38813 0.39653 0.40409 0.43034 0.43870 0.44117 0.45310 0.45599 0.47572 0.48325 0.48494 0.49813 0.49835 0.50741 0.50853 0.52136 0.53823 0.54646 0.54705 0.55561 0.56259 0.57060 0.57637 0.58869 0.58959 0.59631 0.60187 0.61638 0.62502 0.65012 0.66585 0.67367 0.68653 0.68789 0.70282 0.70824 0.71417 0.73055 0.73639 0.75964 0.77961 0.78547 0.80577 0.81272 0.82254 0.84780 0.85168 0.87225 0.87247 0.88333 0.88387 0.90052 0.90485 0.91215 0.92318 0.93321 0.93450 0.94387 0.95460 0.96065 0.96971 0.98036 0.99061 0.99095 1.00455 1.00883 1.02113 1.02311 1.03333 1.03436 1.04321 1.04648 1.06329 1.07508 1.07764 1.08897 1.09126 1.09718 1.11602 1.11837 1.12465 1.14271 1.15600 1.16730 1.17943 1.18193 1.19059 1.19958 1.21976 1.22219 1.22303 1.23953 1.25532 1.26437 1.27736 1.27852 1.29063 1.29196 1.30340 1.31708 1.32620 1.32718 1.33673 1.34410 1.35306 1.35382 1.36722 1.37874 1.39490 1.40987 1.41255 1.42405 1.42822 1.45664 1.46764 1.47071 1.48341 1.49182 1.50002 1.50992 1.52247 1.52483 1.53044 1.55960 1.56313 1.57577 1.60659 1.60764 1.61010 1.63922 1.64397 1.66148 1.66988 1.67507 1.69396 1.71939 1.73456 1.74370 1.75488 1.75857 1.78352 1.79112 1.79699 1.82446 1.83731 1.84479 1.84841 1.86223 1.91445 1.93775 1.94755 1.97346 2.00363 2.02804 2.04944 2.07370 2.09442 2.15368 2.15456 2.17954 2.18980 2.23235 2.29157 2.29162 2.30506 2.32043 2.35073 2.39675 2.48943 2.54478 2.62564 2.62857 2.67592 2.67941 2.68527 2.70602 2.73300 2.74832 2.75752 2.79633 2.80903 2.83878 2.85102 2.88688 2.90531 2.91441 2.96021 2.96289 2.99681 3.02092 3.05870 3.07724 3.17199 3.18109 3.19832 3.20670 3.22394 3.23773 3.26598 3.27429 3.29887 3.31315 3.34834 3.34936 3.35639 3.35962 3.37349 3.38982 3.39004 3.41327 3.41454 3.43242 3.44595 3.45511 3.46434 3.47492 3.49851 3.52410 3.53034 3.53990 3.54020 3.55341 3.56966 3.57992 3.63637 3.65682 3.74093 3.76005 3.78219 3.82674 3.83879 3.89109 3.89469 3.91168 3.99043 4.00428 4.02413 4.05330 4.06891 4.08852 4.10280 4.10534 4.12224 4.17138 4.17341 4.21289 4.24761 4.25500 4.27346 4.28065 4.30934 4.31160 4.32176 4.35096 4.39647 4.43439 4.61729 4.63691 4.63822 4.64002 4.65837 4.67588 4.68317 4.69845 4.70537 4.72013 4.72517 4.73964 4.75186 4.76440 4.76899 4.79474 4.82650 4.83064 4.84261 4.88744 4.89140 4.90689 4.93411 4.96139 4.96178 4.98539 5.01568 5.02142 5.02398 5.04561 5.06342 5.07368 5.08081 5.08493 5.11164 5.12314 5.15067 5.16968 5.17944 5.18758 5.18873 5.19564 5.20434 5.21260 5.21890 5.22758 5.25038 5.28562 5.29175 5.30044 5.30144 5.33008 5.34041 5.36677 5.36904 5.39492 5.39814 5.42497 5.43842 5.45172 5.45330 5.46224 5.48593 5.49614 5.52082 5.52115 5.52621 5.54150 5.56777 5.57839 5.58705 5.59972 5.60402 5.61084 5.61609 5.63273 5.64731 5.69453 5.73075 5.74814 5.75167 5.77288 5.78006 5.79598 5.80131 5.87673 5.90432 5.93019 5.97600 6.09749 6.40571 6.51024 6.52988 6.53126 6.55392 6.62179 6.64820 6.65670 6.66086 6.68212 6.70536 6.70944 6.72789 6.74296 6.76215 6.79934 6.83407 6.86139 6.88368 6.92403 6.93524 6.96523 6.97639 6.97935 6.98506 7.01246 7.02115 7.03939 7.04331 7.07449 7.08647 7.09331 7.14375 7.14805 7.18660 7.26901 7.35333 7.38792 7.38984 7.45577 7.49268 7.67729 8.03481 8.17028 14.32157 14.35199 14.35514 14.37339 14.38436 14.39749 14.39803 14.40698 14.42296 14.42452 14.42749 14.44094 14.44912 14.44956 14.46474 14.46541 14.47316 14.47990 14.48854 14.49646 14.55608 14.65683 14.65756 14.66047 14.68256 14.68858 14.71387 14.83389 14.87437 15.00472 15.04250 15.04986 15.05939 15.07836 15.08315 16.11150 19.33768 19.36184 19.37170 19.38527 19.39487 19.41043 19.42164 19.44155 19.45517 19.49464 19.51922 19.55738 19.61207 19.63180 19.78203 49.98319 49.99705 50.00288 50.01985 50.04677 50.06856 50.17488 67.01495 67.06991 67.13143 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 -0.777830 0.541816 0.542203 0.425029 -0.618803 0.236443 -0.911968 0.542244 0.340236 0.238804 -0.690010 0.296718 -0.618963 0.340747 0.236460 -0.690540 0.296336 0.425993 -0.647682 0.269916 0.385200 0.991496 -0.416664 -0.416650 -0.320532 -0.00000 0.0065 -0.5481 0.1337 0.5642 -56.4383 -73.2087 -60.8075 0.1138 0.1345 -13.1891 7.0465 -9.7238 2.6773 0.1138 0.1345 -13.1891 -0.9163 -2.6792 22.9488 0.6372 39.1680 -8.6907 0.0336 -3.4324 8.2320 -0.1606 -854.6816 -1180.8910 -373.5715 3.8280 0.4801 -0.2719 -81.8955 0.9200 -87.4033 -428.9701 -313.5925 -208.4606 -15.1941 0.5174 -0.8053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF64 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0774031 RMSD=1.913e-09 Dipole=0.2150038,0.0098776,-0.054363 Quadrupole=-4.7074612,0.0646869,4.6427743,-8.9048323,-5.6015699,-2.3396608 PG=C01 [X(B1F3H14O7)] 0 1.0422537828 1.6275711086 1.3031893578 0 1.5819540755 0.760154823 1.4827357333 0 1.22779072 1.8883683134 0.3166576534 0 1.63504085 -1.2621743781 1.8286217479 0 -1.004940572 1.8558251299 -2.3373800169 0 -1.5619944344 2.552383541 -2.6955863294 0 -1.3392073788 0.7588711379 1.189435303 0 0.0617540766 1.3517495453 1.3343890301 0 -1.5979185744 1.2391452085 -1.8727179635 0 -2.1228412661 1.0234660271 1.6770099204 0 2.2837265388 -0.5673315031 1.5734180854 0 2.5415016496 -0.7812992543 0.6604417793 0 0.3364018467 -2.4225219812 2.0751879524 0 -0.5195439354 -2.1967090022 1.6698608436 0 0.1369273785 -2.8749384053 2.8993898827 0 1.4547996775 2.0764843305 -1.1589645611 0 1.9000239911 1.2635436767 -1.4532067842 0 0.5874514277 2.0794105884 -1.6242355496 0 2.1944151683 -0.6832132712 -1.2799118022 0 2.5247315405 -1.2811982839 -1.9574450117 0 1.2444814104 -0.8696732922 -1.173385445 0 -1.5850929501 -0.306323304 0.2251957356 0 -2.0192849298 -1.4881619694 0.8621320731 0 -2.5175380504 0.0920632633 -0.7560640653 0 -0.3370349543 -0.5691515088 -0.4159287858