Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization 7H2O-BF3/ CONF178 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.313,2.0075,1.1442;.5635,1.2434,1.7878;1.0741,2.097,.4325;.1234,-.104,3.202;1.4837,.2834,-2.2807;2.0306,-.48,-1.9863;-1.7937,1.25,-.1051;-.531,1.7164,.652;.5929,.0613,-1.9857;-1.7801,1.6829,-.9665;.9175,.0901,2.6906;1.0103,-.6723,2.0746;2.9316,-1.8163,-1.2877;3.7208,-1.3884,-.9415;2.3609,-1.9383,-.5062;2.1209,2.193,-.5701;2.0139,3.0336,-1.0297;1.9082,1.4923,-1.2473;1.0846,-1.884,.8205;.8187,-2.749,1.1515;.3464,-1.5933,.2613;-2.0618,-.1735,-.1999;-3.2073,-.445,-.9521;-.9738,-.8618,-.8374;-2.1994,-.677,1.0922; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5075097/Gau-29136.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5075097/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF17 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF178 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 15 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 12 19 14 15 19 17 18 20 21 24 23 24 25 1.03 1.0458 1.0195 1.5068 1.4527 0.9643 0.9841 0.9643 1.646 1.7566 1.5444 0.9641 1.4517 0.9846 1.7454 0.9622 0.9753 1.8418 0.964 0.9974 0.9636 0.9706 1.8669 1.397 1.4367 1.3935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 3 3 17 12 12 12 15 15 20 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 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 15 20 21 20 21 21 23 24 25 24 25 25 22 108.1652 106.9269 107.3654 104.072 103.8047 102.4331 106.9062 118.6298 112.6179 106.1595 103.8863 104.6908 103.035 96.5285 104.3112 107.8631 105.5785 105.3838 124.5791 111.3853 100.0011 114.3417 96.9412 104.8878 112.1564 111.0339 108.1774 106.7984 110.3697 108.247 117.5256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 5 1 11 13 5 19 1 1 5 1 11 13 5 19 2 3 6 8 12 15 18 21 2 3 6 8 12 15 18 21 11 16 13 7 19 19 16 24 11 16 13 7 19 19 16 24 5 9 2 5 3 9 4 1 5 9 2 5 3 9 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.2749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7212 173.9025 179.0071 173.1012 168.3432 175.7841 174.9529 181.2013 180.3109 178.7656 179.3379 183.4108 181.6597 180.8824 176.4031 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 9 9 18 18 6 6 9 9 8 8 8 10 10 10 2 2 2 4 4 4 6 6 6 14 14 14 12 15 20 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 16 16 16 16 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 14 15 14 15 3 17 3 17 23 24 25 23 24 25 15 20 21 15 20 21 12 20 21 12 20 21 22 22 22 21 21 21 -151.3866 -23.0859 -35.8696 92.4312 -167.3588 -57.5586 -52.6246 57.1756 -165.6531 82.1883 79.6758 -32.4829 -137.6011 -31.8133 -32.1747 73.6131 -95.4599 150.9061 12.0813 -101.5527 -177.824 -58.4234 60.2196 -51.9256 67.475 -173.882 65.9189 -147.6432 -37.7578 175.6238 -37.9383 71.9471 -72.3468 140.8246 32.0543 30.8935 -115.9351 135.2946 -31.5253 -157.5854 84.4137 93.4152 -144.0263 -25.1859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 799.4285408849 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= 1.92D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 104 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00106 0.00145 0.00275 0.00293 0.00449 0.00488 0.00626 0.00688 0.00925 0.01011 0.01227 0.01266 0.01384 0.01543 0.01680 0.01893 0.02115 0.02214 0.02284 0.02412 0.02543 0.02639 0.03188 0.03368 0.03606 0.03844 0.04035 0.04670 0.04913 0.05214 0.05684 0.05962 0.06421 0.06635 0.06698 0.07256 0.07578 0.08540 0.08696 0.09125 0.09550 0.09957 0.10397 0.10864 0.11459 0.12091 0.13944 0.17068 0.20600 0.24211 0.31802 0.34083 0.38659 0.40377 0.43440 0.44138 0.47261 0.48952 0.49546 0.52008 0.53737 0.54276 0.54782 0.55104 0.55503 0.55985 0.58971 0.59383 -2.20809796e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.93594 1.94460 1.93340 2.91540 2.87594 1.82572 1.85735 1.83479 3.23534 3.41995 2.91550 1.82438 2.73375 1.86265 3.32944 1.82411 1.85289 3.43146 1.82503 1.87619 1.82539 1.84179 3.44226 2.66362 2.75177 2.65731 1.89244 1.87882 1.86117 1.81688 1.76682 1.83477 1.91345 2.01741 1.95602 1.90483 1.85718 1.84178 1.90130 1.64566 1.83414 1.93837 1.80055 1.85493 1.97547 1.99802 1.77073 2.03308 1.80027 1.84682 1.96192 1.93462 1.89653 1.86451 1.92837 1.87612 2.06313 3.11834 3.07340 3.01779 3.11511 2.99364 2.93865 2.98903 2.94293 3.13192 3.14665 3.09710 3.14150 3.13757 3.13162 3.11188 2.99946 -2.51569 -0.29270 -0.49506 1.72793 -3.13568 -1.15535 -1.13508 0.84525 -2.90817 1.40331 1.37651 -0.59520 -2.22801 -0.36733 -0.35341 1.50727 -1.70235 2.54055 0.16491 -1.87538 3.12033 -1.07754 0.98042 -0.95335 1.13196 -3.09326 1.27868 -2.59480 -0.61241 -2.99562 -0.58592 1.39647 -1.41055 2.44397 0.45324 0.49046 -1.93820 2.35425 -0.62512 -2.62694 1.48593 1.79712 -2.34323 -0.27324 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00004 -0.00046 0.00025 0.00022 0.00187 -0.00000 0.00010 -0.00002 -0.00033 -0.00163 -0.00109 0.00005 0.00015 -0.00004 0.00005 0.00001 -0.00009 0.00123 0.00006 0.00006 0.00002 -0.00010 0.00149 0.00009 -0.00006 -0.00002 -0.00027 0.00043 -0.00012 0.00024 0.00415 0.00088 -0.00078 0.00060 0.00009 0.00121 0.00081 -0.00005 0.00532 0.00023 0.00049 0.00071 -0.00144 -0.00043 -0.00226 -0.00049 0.00138 0.00157 0.00001 0.00009 -0.00005 -0.00006 -0.00018 0.00000 0.00006 0.00026 -0.00041 -0.00025 -0.00058 0.00199 -0.00071 0.00087 -0.00160 0.00100 -0.00048 -0.00172 -0.00039 -0.00205 0.00053 -0.00052 -0.00017 0.00213 0.00022 0.00419 0.00391 0.00389 0.00361 -0.00683 -0.00554 -0.00685 -0.00556 -0.00626 -0.00513 -0.00643 -0.00530 -0.00432 -0.00283 -0.00195 -0.00046 0.00267 0.00329 0.00458 0.00520 -0.00221 -0.00228 -0.00212 -0.00272 -0.00279 -0.00263 0.00561 0.00474 0.00552 0.00771 0.00684 0.00762 0.00379 0.00511 0.00441 0.00926 0.01058 0.00989 -0.00284 -0.00070 -0.00297 0.00047 0.00038 0.00057 0.00004 0.00044 -0.00020 -0.00015 -0.00187 0.00000 -0.00012 0.00002 0.00049 0.00180 0.00094 -0.00005 -0.00012 0.00003 -0.00012 -0.00001 0.00009 -0.00119 -0.00006 -0.00008 -0.00002 0.00011 -0.00166 -0.00009 0.00004 0.00005 0.00028 -0.00040 0.00011 -0.00025 -0.00417 -0.00085 0.00076 -0.00062 -0.00007 -0.00117 -0.00086 0.00006 -0.00575 -0.00024 -0.00046 -0.00069 0.00144 0.00042 0.00213 0.00058 -0.00135 -0.00160 0.00003 -0.00009 0.00005 0.00005 0.00016 0.00000 -0.00005 -0.00023 0.00040 0.00021 0.00055 -0.00210 0.00074 -0.00084 0.00162 -0.00109 0.00052 0.00165 0.00034 0.00213 -0.00057 0.00053 0.00013 -0.00220 -0.00018 -0.00407 -0.00379 -0.00375 -0.00347 0.00673 0.00546 0.00675 0.00548 0.00638 0.00525 0.00652 0.00540 0.00441 0.00288 0.00205 0.00052 -0.00268 -0.00334 -0.00459 -0.00525 0.00208 0.00215 0.00200 0.00255 0.00263 0.00247 -0.00554 -0.00475 -0.00547 -0.00761 -0.00682 -0.00753 -0.00396 -0.00524 -0.00456 -0.00988 -0.01116 -0.01048 0.00295 0.00092 0.00320 -0.00050 -0.00040 -0.00058 -0.00000 -0.00002 0.00005 0.00007 -0.00000 0.00000 -0.00002 -0.00000 0.00016 0.00017 -0.00016 0.00000 0.00003 -0.00001 -0.00007 0.00000 -0.00000 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00017 -0.00000 -0.00002 0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00004 -0.00004 0.00001 -0.00043 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00012 0.00010 0.00003 -0.00003 0.00003 0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00000 -0.00004 -0.00003 -0.00011 0.00003 0.00003 0.00003 -0.00009 0.00005 -0.00007 -0.00006 0.00008 -0.00004 0.00000 -0.00005 -0.00007 0.00004 0.00011 0.00011 0.00013 0.00014 -0.00010 -0.00008 -0.00010 -0.00008 0.00011 0.00012 0.00009 0.00010 0.00009 0.00005 0.00010 0.00006 -0.00001 -0.00004 -0.00002 -0.00005 -0.00014 -0.00013 -0.00012 -0.00017 -0.00016 -0.00015 0.00007 -0.00002 0.00005 0.00010 0.00002 0.00009 -0.00017 -0.00013 -0.00015 -0.00061 -0.00058 -0.00060 0.00010 0.00021 0.00023 -0.00003 -0.00003 -0.00001 1.93594 1.94458 1.93345 2.91547 2.87594 1.82572 1.85733 1.83478 3.23550 3.42012 2.91534 1.82438 2.73379 1.86265 3.32937 1.82412 1.85289 3.43151 1.82504 1.87617 1.82539 1.84180 3.44210 2.66362 2.75175 2.65734 1.89245 1.87885 1.86116 1.81689 1.76680 1.83481 1.91342 2.01739 1.95604 1.90487 1.85713 1.84178 1.90087 1.64565 1.83417 1.93839 1.80056 1.85492 1.97535 1.99812 1.77076 2.03305 1.80030 1.84683 1.96192 1.93461 1.89650 1.86452 1.92837 1.87615 2.06313 3.11831 3.07338 3.01767 3.11514 2.99367 2.93867 2.98894 2.94298 3.13185 3.14659 3.09718 3.14145 3.13758 3.13157 3.11181 2.99950 -2.51558 -0.29259 -0.49493 1.72806 -3.13578 -1.15543 -1.13518 0.84517 -2.90806 1.40343 1.37660 -0.59510 -2.22792 -0.36728 -0.35331 1.50733 -1.70236 2.54050 0.16489 -1.87543 3.12019 -1.07768 0.98030 -0.95352 1.13180 -3.09341 1.27875 -2.59481 -0.61236 -2.99552 -0.58590 1.39656 -1.41072 2.44384 0.45309 0.48985 -1.93878 2.35366 -0.62501 -2.62673 1.48617 1.79709 -2.34326 -0.27324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001049 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.273550e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 15 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 12 19 14 15 19 17 18 20 21 24 23 24 25 1.0245 1.029 1.0231 1.5428 1.5219 0.9661 0.9829 0.9709 1.7121 1.8098 1.5428 0.9654 1.4466 0.9857 1.7619 0.9653 0.9805 1.8159 0.9658 0.9928 0.966 0.9746 1.8216 1.4095 1.4562 1.4062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 3 3 17 12 12 12 15 15 20 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 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 15 20 21 20 21 21 23 24 25 24 25 25 22 108.4291 107.6486 106.6371 104.0998 101.2312 105.1246 109.6325 115.5889 112.0715 109.1385 106.4084 105.5261 108.9364 94.2895 105.0886 111.0602 103.1642 106.2795 113.1863 114.4784 101.4553 116.4868 103.1478 105.8152 112.4096 110.8455 108.6631 106.8287 110.4873 107.494 118.2085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 1 11 13 5 19 1 1 5 1 11 13 5 2 3 6 8 12 15 18 21 2 3 6 8 12 15 18 11 16 13 7 19 19 16 24 11 16 13 7 19 19 16 5 9 2 5 3 9 4 1 5 9 2 5 3 9 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.0931 172.9064 178.4826 171.5231 168.3721 171.2588 168.6176 179.4458 180.2897 177.4506 179.9944 179.7698 179.4283 178.2975 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 9 9 18 18 6 6 9 9 8 8 8 10 10 10 2 2 2 4 4 4 6 6 6 14 14 14 12 15 20 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 16 16 16 16 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 14 15 14 15 3 17 3 17 23 24 25 23 24 25 15 20 21 15 20 21 12 20 21 12 20 21 22 22 22 21 21 -144.1386 -16.7705 -28.3651 99.0029 -179.6614 -66.1967 -65.0355 48.4292 -166.6259 80.4035 78.8683 -34.1023 -127.6553 -21.0463 -20.2487 86.3604 -97.5375 145.5626 9.4484 -107.4515 178.7818 -61.7387 56.174 -54.6229 64.8566 -177.2306 73.263 -148.6708 -35.0882 -171.6367 -33.5705 80.0121 -80.8186 140.0294 25.9687 28.1014 -111.0507 134.8886 -35.8165 -150.5128 85.1377 102.9672 -134.2573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0251815729 PCM SMD-Coulomb. 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0.7445487 0.4864993 0.4712857 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= 1.83D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 2.38054058e+00 1.54218641e+00 6.40763608e-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 0.000860886 0.000219655 0.000666691 -0.000536229 0.002047298 -0.001309482 -0.002063595 -0.000195595 0.002247464 -0.001614646 -0.000393686 0.002247178 0.001125555 0.001084511 -0.002094543 0.000654608 -0.001357770 -0.000030837 -0.000262459 0.002623462 0.000121571 -0.000409667 -0.000742728 0.000031694 -0.005071523 -0.001589806 0.001465666 -0.000518819 -0.000647829 -0.001188614 0.001416828 -0.000067898 0.001265583 0.000526082 -0.001644867 -0.000908134 0.000126236 -0.000817259 -0.002904330 0.003785466 0.000930523 0.000850362 -0.002538597 -0.000761886 0.003119655 0.001947554 0.000145568 -0.000361262 0.000738425 0.002443672 -0.000953539 0.000360267 0.000028740 -0.000264508 0.002560048 0.000987985 -0.000607624 -0.000073578 -0.002767824 0.001284490 -0.003785980 0.001451519 -0.002498006 0.003211751 0.006692594 -0.001567915 -0.008754092 -0.001026593 -0.005205441 0.008357345 -0.002765329 -0.002605929 -0.000041865 -0.003876456 0.009199811 0.009199811 0.002635286 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074909419985 -860.074939963672 -0.000030543687 -860.074940103733 -0.000000140061 -860.074940275425 -0.000000171693 -860.074940285239 -0.000000009814 -860.074940285513 -0.000000000274 -860.074940285598 -0.000000000084 -860.074940286 7 8.572785722298e+02 -3.641088671148e+03 1.122819705086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415343780 LenY= 1415229770 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) PT57269.700S Tue Apr 25 21:30:01 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -0.757328 0.518485 0.540481 0.316386 -0.739255 0.418173 -0.822780 0.517530 0.330532 0.323992 -0.710467 0.420608 -0.693080 0.306756 0.387766 -0.763459 0.333446 0.457927 -0.653945 0.333664 0.324855 0.946294 -0.435634 -0.454252 -0.446697 -0.00000 -24.64933 -24.63980 -24.63831 -19.17270 -19.14231 -19.13757 -19.13524 -19.12588 -19.12560 -19.12183 -6.85464 -1.19686 -1.15451 -1.15135 -1.07763 -1.03523 -1.02682 -1.01984 -1.01402 -1.01067 -1.00207 -0.57828 -0.57227 -0.57153 -0.55359 -0.54353 -0.54228 -0.53666 -0.53115 -0.52098 -0.50065 -0.49415 -0.44197 -0.43380 -0.43119 -0.41950 -0.41528 -0.41201 -0.40212 -0.39760 -0.39026 -0.38505 -0.38111 -0.37018 -0.36364 -0.34220 -0.33715 -0.33450 -0.32728 -0.32606 -0.32060 -0.00627 0.01995 0.02632 0.03105 0.05800 0.06386 0.07727 0.08299 0.10256 0.11051 0.11699 0.13075 0.13281 0.14023 0.14342 0.14621 0.15358 0.15832 0.17142 0.17532 0.18389 0.18612 0.20084 0.20789 0.21151 0.21602 0.22657 0.22822 0.23158 0.23807 0.24734 0.25097 0.25362 0.25993 0.26309 0.26717 0.27217 0.27381 0.27943 0.28103 0.28746 0.29710 0.30306 0.30827 0.31145 0.32088 0.32371 0.33734 0.34363 0.36387 0.36693 0.37153 0.38507 0.39299 0.40686 0.44510 0.44746 0.45918 0.46987 0.48344 0.49730 0.50248 0.51777 0.52634 0.53921 0.55179 0.55553 0.56423 0.58019 0.58934 0.59722 0.59978 0.61498 0.61809 0.63490 0.64782 0.66948 0.67773 0.69152 0.77668 0.92427 0.94361 0.95897 0.96776 0.97706 0.98136 0.99167 0.99877 1.00990 1.01837 1.02267 1.05409 1.05675 1.07279 1.07522 1.08055 1.10775 1.11231 1.12316 1.12493 1.14287 1.15175 1.18606 1.20080 1.24330 1.25230 1.26788 1.27588 1.28217 1.30370 1.31706 1.32208 1.32780 1.33938 1.34970 1.36394 1.36767 1.38546 1.38721 1.39149 1.39509 1.42125 1.42975 1.43218 1.43445 1.45094 1.46088 1.46955 1.49458 1.50454 1.51606 1.52810 1.55535 1.58591 1.60133 1.60635 1.61396 1.64535 1.65237 1.68170 1.68478 1.70232 1.74071 1.75837 1.76213 1.78034 1.79809 1.85183 1.88581 1.98820 2.00524 2.01235 2.01443 2.02948 2.04140 2.05361 2.10036 2.15181 2.19470 2.21234 2.24903 2.27062 2.28713 2.31362 2.35163 2.37925 2.40479 2.41926 2.44519 2.47900 2.60249 2.60730 2.61259 2.62506 2.65076 2.69603 2.70497 2.73096 2.75450 2.77215 2.79585 2.81142 2.85103 2.87445 3.07452 3.08666 3.10297 3.10599 3.11761 3.12653 3.14667 3.15662 3.15890 3.16317 3.17905 3.20625 3.21909 3.27618 3.29099 3.29244 3.31051 3.31435 3.33415 3.35713 3.50525 3.51706 3.67480 3.69928 3.71442 3.72782 3.75180 3.78453 3.79946 3.81216 3.82865 3.83065 3.84241 3.84754 3.87235 3.88030 3.90536 3.90869 3.91210 3.92859 3.93009 3.94106 3.95511 3.96968 4.09187 4.22170 4.23495 4.36622 4.64001 4.65956 4.96441 4.99534 5.00249 5.02075 5.06327 5.07207 5.13536 5.28618 5.36787 5.37685 5.39665 5.44057 5.46337 5.54619 5.63959 5.65073 5.65561 5.66851 5.70043 5.75283 5.75774 6.31309 6.32939 6.35876 6.40633 6.42298 6.44953 6.51414 6.59641 6.65872 14.54936 49.85093 49.89098 49.89789 49.91225 49.92595 49.94454 49.95855 66.83371 66.84287 66.86145 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 -0.704000 0.513247 0.515617 0.318284 -0.724438 0.400116 -0.798153 0.514180 0.329441 0.326569 -0.720086 0.418777 -0.706013 0.309985 0.391115 -0.746146 0.335858 0.423669 -0.645199 0.335892 0.309936 0.943379 -0.429817 -0.459978 -0.452235 -0.00000 2.21192049e+00 1.03809571e+00 1.50865518e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6221 2.6386 3.8346 7.2990 -92.1392 -55.8295 -68.7901 -0.7261 0.9396 -17.3152 -19.8863 16.4234 3.4629 -0.7261 0.9396 -17.3152 72.9776 6.8998 43.0018 3.7180 22.3820 19.3155 -21.7065 4.3378 -1.2310 -13.5639 -1670.8513 -663.6407 -734.1582 -6.2619 5.0237 93.9834 -142.3023 -13.0406 -46.1205 -452.4068 -451.3811 -228.2856 -65.7538 6.4998 -3.1335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0749403 3.92E-9 8.487E-6 -14.5390524,14.219698,0.3193545,-1.2047837,2.0097121,-11.8882508 C01 [X(B1F3H14O7)] 2.3902139 0.8620387 1.3379245 0.000020045 0.000007830 -0.000000626 0.000012813 -0.000005295 0.000002249 0.000003032 -0.000003027 0.000001420 0.000019125 -0.000000332 0.000003185 -0.000008235 -0.000002630 0.000002031 -0.000015310 0.000004585 -0.000013368 0.000003087 0.000007170 0.000019685 -0.000001851 0.000001187 -0.000002055 -0.000011945 0.000001101 -0.000001633 -0.000001403 0.000006840 0.000011252 0.000013091 -0.000005705 -0.000005572 0.000011235 0.000003742 -0.000001109 -0.000008066 -0.000010240 -0.000008278 -0.000004361 -0.000001855 -0.000022509 -0.000008565 -0.000005104 -0.000011528 -0.000003561 -0.000004463 -0.000003262 -0.000000256 -0.000000802 -0.000011483 -0.000005846 -0.000003513 -0.000012168 0.000002778 0.000001674 -0.000002101 0.000000629 -0.000003360 -0.000002142 -0.000005915 0.000001612 -0.000001369 -0.000002570 -0.000001322 0.000010705 -0.000008276 0.000005960 0.000018892 -0.000004825 0.000000539 0.000006858 0.000005149 0.000005409 0.000022925 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:.3196,2.0009,1.1382;.5889,1.2098,1.7309;1.0563,2.1459,.4346;.3415,-.1599,3.265;1.3433,.22,-2.2241;1.9732,-.4658,-1.9098;-1.7748,1.3107,-.1733;-.5249,1.732,.627;.4929,-.0449,-1.8377;-1.7393,1.6971,-1.0574;1.0177,.006,2.5952;1.0013,-.7818,2.003;3.0199,-1.7148,-1.1225;3.7668,-1.275,-.6977;2.3848,-1.8965,-.3979;2.1085,2.2777,-.657;2.0268,3.1226,-1.1176;1.8455,1.578,-1.3104;.9819,-2.0187,.7485;.7584,-2.9043,1.0629;.2257,-1.7312,.2049;-2.0427,-.1104,-.2115;-3.2123,-.4175,-.9356;-.9493,-.8267,-.8531;-2.1421,-.5851,1.1084; Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization 7H2O-BF3/ CONF178 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3196,2.0009,1.1382;.5889,1.2098,1.7309;1.0563,2.1459,.4346;.3415,-.1599,3.265;1.3433,.22,-2.2241;1.9732,-.4658,-1.9098;-1.7748,1.3107,-.1733;-.5249,1.732,.627;.4929,-.0449,-1.8377;-1.7393,1.6971,-1.0574;1.0177,.006,2.5952;1.0013,-.7818,2.003;3.0199,-1.7148,-1.1225;3.7668,-1.275,-.6977;2.3848,-1.8965,-.3979;2.1085,2.2777,-.657;2.0268,3.1226,-1.1176;1.8455,1.578,-1.3104;.9819,-2.0187,.7485;.7584,-2.9043,1.0629;.2257,-1.7312,.2049;-2.0427,-.1104,-.2115;-3.2123,-.4175,-.9356;-.9493,-.8267,-.8531;-2.1421,-.5851,1.1084; Optimization 7H2O-BF3/ CONF178 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF178/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 15 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 12 19 14 15 19 17 18 20 21 24 23 24 25 1.0245 1.029 1.0231 1.5428 1.5219 0.9661 0.9829 0.9709 1.7121 1.8098 1.5428 0.9654 1.4466 0.9857 1.7619 0.9653 0.9805 1.8159 0.9658 0.9928 0.966 0.9746 1.8216 1.4095 1.4562 1.4062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 3 3 17 12 12 12 15 15 20 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 19 19 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 15 20 21 20 21 21 23 24 25 24 25 25 22 108.4291 107.6486 106.6371 104.0998 101.2312 105.1246 109.6325 115.5889 112.0715 109.1385 106.4084 105.5261 108.9364 94.2895 105.0886 111.0602 103.1642 106.2795 113.1863 114.4784 101.4553 116.4868 103.1478 105.8152 112.4096 110.8455 108.6631 106.8287 110.4873 107.494 118.2085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 5 1 11 13 5 19 1 1 5 1 11 13 5 19 2 3 6 8 12 15 18 21 2 3 6 8 12 15 18 21 11 16 13 7 19 19 16 24 11 16 13 7 19 19 16 24 5 9 2 5 3 9 4 1 5 9 2 5 3 9 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.0931 172.9064 178.4826 171.5231 168.3721 171.2588 168.6176 179.4458 180.2897 177.4506 179.9944 179.7698 179.4283 178.2975 171.8562 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 9 9 18 18 6 6 9 9 8 8 8 10 10 10 2 2 2 4 4 4 6 6 6 14 14 14 12 15 20 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 16 16 16 16 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 14 15 14 15 3 17 3 17 23 24 25 23 24 25 15 20 21 15 20 21 12 20 21 12 20 21 22 22 22 21 21 21 -144.1386 -16.7705 -28.3651 99.0029 -179.6614 -66.1967 -65.0355 48.4292 -166.6259 80.4035 78.8683 -34.1023 -127.6553 -21.0463 -20.2487 86.3604 -97.5375 145.5626 9.4484 -107.4515 178.7818 -61.7387 56.174 -54.6229 64.8566 -177.2306 73.263 -148.6708 -35.0882 -171.6367 -33.5705 80.0121 -80.8186 140.0294 25.9687 28.1014 -111.0507 134.8886 -35.8165 -150.5128 85.1377 102.9672 -134.2573 -15.6552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00057 0.00102 0.00138 0.00228 0.00269 0.00389 0.00410 0.00473 0.00524 0.00584 0.00691 0.00769 0.00848 0.00932 0.00960 0.01061 0.01145 0.01195 0.01282 0.01361 0.01469 0.01600 0.01605 0.01709 0.01789 0.01915 0.02029 0.02105 0.02340 0.02506 0.02594 0.02741 0.03195 0.03344 0.03455 0.03685 0.04371 0.05619 0.05877 0.06041 0.06314 0.06659 0.06830 0.07534 0.07743 0.08143 0.11761 0.12700 0.16056 0.20210 0.22017 0.26100 0.28648 0.34178 0.34614 0.36032 0.38495 0.42141 0.44383 0.45610 0.47007 0.48535 0.49621 0.52349 0.52371 0.52451 0.52543 0.52619 Angle between quadratic step and forces= 80.29 degrees. 1 2 0.00051917 0.00000026 0.00000026 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.93594 1.94460 1.93340 2.91540 2.87594 1.82572 1.85735 1.83479 3.23534 3.41995 2.91550 1.82438 2.73375 1.86265 3.32944 1.82411 1.85289 3.43146 1.82503 1.87619 1.82539 1.84179 3.44226 2.66362 2.75177 2.65731 1.89244 1.87882 1.86117 1.81688 1.76682 1.83477 1.91345 2.01741 1.95602 1.90483 1.85718 1.84178 1.90130 1.64566 1.83414 1.93837 1.80055 1.85493 1.97547 1.99802 1.77073 2.03308 1.80027 1.84682 1.96192 1.93462 1.89653 1.86451 1.92837 1.87612 2.06313 3.11834 3.07340 3.01779 3.11511 2.99364 2.93865 2.98903 2.94293 3.13192 3.14665 3.09710 3.14150 3.13757 3.13162 3.11188 2.99946 -2.51569 -0.29270 -0.49506 1.72793 -3.13568 -1.15535 -1.13508 0.84525 -2.90817 1.40331 1.37651 -0.59520 -2.22801 -0.36733 -0.35341 1.50727 -1.70235 2.54055 0.16491 -1.87538 3.12033 -1.07754 0.98042 -0.95335 1.13196 -3.09326 1.27868 -2.59480 -0.61241 -2.99562 -0.58592 1.39647 -1.41055 2.44397 0.45324 0.49046 -1.93820 2.35425 -0.62512 -2.62694 1.48593 1.79712 -2.34323 -0.27324 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00007 -0.00000 0.00006 -0.00000 -0.00003 -0.00000 -0.00010 0.00049 -0.00025 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00013 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00006 0.00003 -0.00004 0.00015 -0.00006 0.00007 0.00003 0.00020 0.00002 0.00004 -0.00102 -0.00019 0.00001 0.00015 0.00001 0.00000 -0.00068 0.00028 0.00022 0.00000 0.00028 0.00001 0.00000 0.00000 -0.00004 -0.00000 0.00001 0.00003 -0.00009 -0.00002 -0.00011 -0.00024 -0.00000 -0.00005 0.00012 -0.00007 -0.00004 -0.00011 -0.00006 0.00029 0.00002 -0.00012 0.00004 -0.00009 0.00007 0.00028 0.00032 0.00025 0.00029 -0.00057 -0.00039 -0.00063 -0.00046 -0.00005 -0.00009 -0.00001 -0.00005 0.00069 0.00048 0.00081 0.00059 0.00018 -0.00003 0.00022 0.00002 -0.00030 -0.00030 -0.00029 -0.00030 -0.00030 -0.00028 0.00049 -0.00000 0.00029 0.00078 0.00029 0.00058 -0.00075 -0.00032 -0.00055 -0.00188 -0.00145 -0.00168 0.00007 0.00069 0.00050 -0.00007 -0.00007 -0.00004 0.00001 -0.00004 0.00007 -0.00000 0.00006 -0.00000 -0.00003 -0.00000 -0.00010 0.00049 -0.00025 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00013 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00006 0.00003 -0.00004 0.00015 -0.00006 0.00007 0.00003 0.00020 0.00002 0.00004 -0.00102 -0.00019 0.00001 0.00015 0.00001 0.00000 -0.00068 0.00028 0.00022 0.00000 0.00028 0.00001 0.00000 0.00000 -0.00004 -0.00000 0.00001 0.00003 -0.00009 -0.00002 -0.00011 -0.00024 -0.00000 -0.00005 0.00012 -0.00007 -0.00004 -0.00011 -0.00006 0.00029 0.00002 -0.00012 0.00004 -0.00009 0.00007 0.00028 0.00032 0.00025 0.00029 -0.00057 -0.00039 -0.00063 -0.00046 -0.00005 -0.00009 -0.00001 -0.00005 0.00069 0.00048 0.00081 0.00060 0.00018 -0.00003 0.00022 0.00002 -0.00030 -0.00030 -0.00029 -0.00030 -0.00030 -0.00028 0.00049 -0.00000 0.00029 0.00078 0.00029 0.00058 -0.00075 -0.00032 -0.00055 -0.00188 -0.00145 -0.00168 0.00007 0.00069 0.00050 -0.00007 -0.00007 -0.00004 1.93595 1.94456 1.93347 2.91540 2.87601 1.82572 1.85732 1.83478 3.23523 3.42044 2.91525 1.82438 2.73379 1.86264 3.32944 1.82412 1.85289 3.43132 1.82503 1.87620 1.82539 1.84180 3.44213 2.66361 2.75176 2.65732 1.89244 1.87884 1.86111 1.81692 1.76678 1.83492 1.91339 2.01748 1.95605 1.90503 1.85720 1.84182 1.90028 1.64547 1.83415 1.93852 1.80057 1.85493 1.97479 1.99831 1.77094 2.03308 1.80055 1.84684 1.96192 1.93462 1.89649 1.86451 1.92838 1.87616 2.06303 3.11832 3.07330 3.01755 3.11511 2.99359 2.93877 2.98896 2.94289 3.13181 3.14658 3.09739 3.14152 3.13746 3.13166 3.11179 2.99953 -2.51541 -0.29238 -0.49482 1.72822 -3.13625 -1.15574 -1.13572 0.84479 -2.90822 1.40322 1.37650 -0.59525 -2.22732 -0.36685 -0.35260 1.50787 -1.70217 2.54052 0.16513 -1.87536 3.12003 -1.07785 0.98013 -0.95365 1.13167 -3.09354 1.27917 -2.59480 -0.61212 -2.99484 -0.58562 1.39706 -1.41130 2.44366 0.45269 0.48858 -1.93965 2.35257 -0.62504 -2.62626 1.48644 1.79705 -2.34330 -0.27327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003232 0.000519 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.023291e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 800.9295272594 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) -0.0252963465 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.024455 0.000000 1.029039 1.665822 0.000000 3.031895 2.071440 3.720033 0.000000 3.940140 4.146175 3.295446 5.592701 0.000000 4.255492 4.240075 3.627341 5.434533 0.982867 0.000000 2.565711 3.037029 3.013678 4.296927 3.888178 4.496561 0.000000 1.023110 1.652817 1.645765 3.359871 3.728950 4.184028 1.542816 0.000000 3.615420 3.783945 3.206280 5.106211 0.970927 1.540675 3.122565 3.204374 0.000000 3.025221 3.665044 3.200454 5.144015 3.611837 4.380356 0.965419 2.076823 2.937040 0.000000 2.567027 1.542764 3.041185 0.966129 4.835025 4.629258 4.143085 3.038481 4.464100 4.878731 0.000000 2.992640 2.052022 3.321802 1.553953 4.357670 4.044032 4.101478 3.246826 3.943647 4.798107 0.985674 0.000000 5.119436 4.754439 4.602711 5.370437 2.787131 1.809758 5.748378 5.244665 3.112161 5.856189 4.559705 3.835866 0.000000 5.097565 4.708614 4.509013 5.355270 3.230871 2.311018 6.137620 5.405125 3.678453 6.267358 4.476756 3.896772 0.965279 0.000000 4.670551 4.172038 4.335730 4.539543 2.983234 2.121807 5.257310 4.762625 3.013424 5.509727 3.800871 2.986761 0.980507 1.544639 0.000000 2.549489 3.025139 1.521884 4.944319 2.697328 3.019056 4.031058 2.980185 3.065778 3.911971 4.114287 4.202658 4.121580 3.920880 4.191346 0.000000 3.043310 3.720211 2.074889 5.729059 3.180675 3.675233 4.315889 3.389503 3.592329 4.027357 4.951407 5.102399 4.938312 4.747954 5.083071 0.965765 0.000000 2.915940 3.311107 1.997520 5.120138 1.712066 2.133702 3.804029 3.065241 2.177456 3.595672 4.290630 4.154463 3.500985 3.493761 3.632544 0.992837 1.567163 0.000000 4.092370 3.397510 4.177067 3.193471 3.738839 3.234261 4.419759 4.043863 3.289843 4.947009 2.740620 1.761864 2.783230 3.224940 1.815852 4.658762 5.568438 4.233287 0.000000 4.925302 4.171430 5.097813 3.543243 4.572558 4.032235 5.070689 4.830301 4.081667 5.648595 3.299180 2.334006 3.362349 3.847705 2.407271 5.624434 6.533552 5.186995 0.965955 0.000000 3.848140 3.333215 3.971694 3.441918 3.310027 3.021027 3.660407 3.568650 2.662125 4.148206 3.059175 2.176270 3.093457 3.682642 2.247745 4.512122 5.343451 3.983730 0.974635 1.547947 0.000000 3.443721 3.527205 3.887394 4.215758 3.952824 4.374710 1.446640 2.530022 3.012987 2.018513 4.154127 3.823703 5.388301 5.944986 4.777857 4.809806 5.275813 4.379022 3.702866 4.156455 2.818890 0.000000 4.756407 4.920165 5.164248 5.508287 4.777067 5.276486 2.373651 3.779448 3.831619 2.579882 5.526208 5.150058 6.368556 7.035638 5.814208 5.971046 6.325663 5.450097 4.794946 5.093641 3.853167 1.409525 0.000000 3.683866 3.631942 3.810140 4.366908 2.869026 3.128554 2.390071 2.986309 1.913245 2.652437 4.056276 3.458970 4.076220 4.739895 3.531016 4.361946 4.952245 3.715164 2.777651 3.302080 1.821568 1.456173 2.301228 0.000000 3.570434 3.326859 4.259372 3.316622 4.888977 5.104857 2.317771 2.866371 3.989308 3.171943 3.541784 3.274155 5.735790 6.217157 4.947904 5.420384 6.006861 5.141028 3.456010 3.713957 2.781463 1.406187 2.313344 2.308436 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:.1124,2.0755,1.0357;.3348,1.3416,1.7149;.9169,2.189,.4042;-.0441,.0874,3.3194;1.5326,.0735,-2.0464;2.1409,-.5658,-1.6135;-1.8123,1.2201,-.4295;-.6658,1.7413,.4616;.652,-.1876,-1.7317;-1.691,1.5379,-1.333;.6961,.2223,2.7133;.7617,-.609,2.1879;3.1256,-1.7164,-.6228;3.8121,-1.2217,-.1583;2.4208,-1.8615,.0432;2.077,2.2693,-.5776;2.0256,3.0731,-1.1105;1.902,1.5132,-1.1968;.906,-1.9392,1.0415;.6706,-2.8044,1.4008;.2061,-1.7186,.4001;-2.0415,-.2074,-.3815;-3.1191,-.6064,-1.1978;-.8691,-.9363,-.8449;-2.2711,-.5816,.9544; 0.7445487 0.4864993 0.4712857 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= 1.83D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074940285614 -860.074940286 1 8.572785816844e+02 -3.641088675353e+03 1.122819699836e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415343780 LenY= 1415229770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 75 IRICut= 187 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 3.43D+01 9.79D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.02D+00 1.45D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.10D-02 1.81D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.92D-05 7.64D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.80D-07 4.21D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.17D-10 1.12D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.77D-13 3.46D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.14D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.295 0.732 92.855 0.069 -1.881 93.720 88.501 1.347 87.070 -0.044 -2.146 88.840 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5540.700S Tue Apr 25 21:41:35 2023 -24.64933 -24.63980 -24.63831 -19.17270 -19.14231 -19.13757 -19.13524 -19.12588 -19.12560 -19.12183 -6.85464 -1.19686 -1.15451 -1.15135 -1.07763 -1.03523 -1.02682 -1.01984 -1.01402 -1.01067 -1.00207 -0.57828 -0.57227 -0.57153 -0.55359 -0.54353 -0.54228 -0.53666 -0.53115 -0.52098 -0.50065 -0.49415 -0.44197 -0.43380 -0.43119 -0.41950 -0.41528 -0.41201 -0.40212 -0.39760 -0.39026 -0.38505 -0.38111 -0.37018 -0.36364 -0.34220 -0.33715 -0.33450 -0.32728 -0.32606 -0.32060 -0.00627 0.01995 0.02632 0.03105 0.05800 0.06386 0.07727 0.08299 0.10256 0.11051 0.11699 0.13075 0.13281 0.14023 0.14342 0.14621 0.15358 0.15832 0.17142 0.17532 0.18389 0.18612 0.20084 0.20789 0.21151 0.21602 0.22657 0.22822 0.23158 0.23807 0.24734 0.25097 0.25362 0.25993 0.26309 0.26717 0.27217 0.27381 0.27943 0.28103 0.28746 0.29710 0.30306 0.30827 0.31145 0.32088 0.32371 0.33734 0.34363 0.36387 0.36693 0.37153 0.38507 0.39299 0.40686 0.44510 0.44746 0.45918 0.46987 0.48344 0.49730 0.50248 0.51777 0.52634 0.53921 0.55179 0.55553 0.56423 0.58019 0.58934 0.59722 0.59978 0.61498 0.61809 0.63490 0.64782 0.66948 0.67773 0.69152 0.77668 0.92427 0.94361 0.95897 0.96776 0.97706 0.98136 0.99167 0.99877 1.00990 1.01837 1.02267 1.05409 1.05675 1.07279 1.07522 1.08055 1.10775 1.11231 1.12316 1.12493 1.14287 1.15175 1.18606 1.20080 1.24330 1.25230 1.26788 1.27588 1.28217 1.30370 1.31706 1.32208 1.32780 1.33938 1.34970 1.36394 1.36767 1.38546 1.38721 1.39149 1.39509 1.42125 1.42975 1.43218 1.43445 1.45094 1.46088 1.46955 1.49458 1.50454 1.51606 1.52810 1.55535 1.58591 1.60133 1.60635 1.61396 1.64535 1.65237 1.68170 1.68478 1.70232 1.74071 1.75837 1.76213 1.78034 1.79809 1.85183 1.88581 1.98820 2.00524 2.01235 2.01443 2.02948 2.04140 2.05361 2.10036 2.15181 2.19470 2.21234 2.24903 2.27062 2.28713 2.31362 2.35163 2.37925 2.40479 2.41926 2.44519 2.47900 2.60249 2.60730 2.61259 2.62506 2.65076 2.69603 2.70497 2.73096 2.75450 2.77215 2.79585 2.81142 2.85103 2.87445 3.07452 3.08666 3.10297 3.10599 3.11761 3.12653 3.14667 3.15662 3.15890 3.16317 3.17905 3.20625 3.21909 3.27618 3.29099 3.29244 3.31051 3.31435 3.33415 3.35713 3.50525 3.51706 3.67480 3.69928 3.71442 3.72782 3.75180 3.78453 3.79946 3.81216 3.82865 3.83065 3.84241 3.84754 3.87235 3.88030 3.90536 3.90869 3.91210 3.92859 3.93009 3.94106 3.95511 3.96968 4.09187 4.22170 4.23495 4.36622 4.64001 4.65956 4.96441 4.99534 5.00249 5.02075 5.06327 5.07207 5.13536 5.28618 5.36787 5.37685 5.39665 5.44057 5.46337 5.54619 5.63959 5.65073 5.65561 5.66851 5.70043 5.75283 5.75774 6.31309 6.32939 6.35876 6.40633 6.42298 6.44953 6.51414 6.59640 6.65872 14.54936 49.85093 49.89098 49.89789 49.91225 49.92595 49.94454 49.95855 66.83371 66.84287 66.86145 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 -0.704000 0.513248 0.515617 0.318284 -0.724438 0.400117 -0.798153 0.514180 0.329442 0.326569 -0.720086 0.418777 -0.706013 0.309985 0.391115 -0.746146 0.335858 0.423669 -0.645199 0.335892 0.309936 0.943379 -0.429817 -0.459978 -0.452235 -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 0.839044 0.005120 -0.471585 0.016974 -0.004913 0.013381 0.000629 0.943379 -0.429817 -0.459978 -0.452235 0.00000 2.21192038e+00 1.03809485e+00 1.50865445e+00 9.42951309e+01 7.32051851e-01 9.28550429e+01 6.94653271e-02 -1.88053526e+00 9.37204563e+01 -14.5916 -0.0011 -0.0007 -0.0001 10.7775 11.4802 26.7083 35.9396 40.4231 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 23.0079 35.7626 40.0560 51.5296 62.1220 68.8598 71.0873 83.1529 111.5412 140.1399 164.0998 197.2751 205.0046 220.9552 231.6895 235.0880 244.7904 285.5250 301.7542 304.8281 325.2005 343.9046 363.1520 367.2417 378.1548 394.5784 425.3304 461.6311 479.1419 493.8896 495.5261 499.9780 514.7854 518.0207 614.7801 712.1756 735.4603 758.4447 788.5437 808.7796 873.9773 890.6113 932.2482 970.5866 1025.4870 1039.8709 1156.7757 1345.9097 1598.5594 1611.1295 1614.6748 1622.5224 1659.3151 1710.4007 1760.6291 2514.0479 2604.8913 2790.3562 3234.8130 3387.6520 3435.6432 3498.9318 3639.9229 3714.8830 3815.3062 3816.7531 3820.1152 3827.3049 3829.3258 5.4503 5.2883 7.5322 7.8460 6.5307 6.6558 6.5840 6.5762 6.3717 7.0351 6.1464 6.0522 4.6525 3.8392 3.9343 1.3580 4.9450 1.6329 2.1922 3.8174 3.4676 1.2307 1.3382 1.8078 1.5250 1.1148 1.5967 1.0845 1.0742 4.6956 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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 -860.0749403 2.951E-9 8.492E-6 0.1852142 0.2059836 -859.8689567 -859.8680125 -859.9398657 -14.5390519,14.2196975,0.3193544,-1.2047848,2.0097096,-11.888251 C01 [X(B1F3H14O7)] 2.3902137 0.8620379 1.3379237 -1.3668051 -0.1129062 -0.025737 -0.0969418 -0.9852599 0.3226696 -0.0413883 0.2978002 -1.2983617 0.4120002 -0.235311 0.1942584 -0.2371458 1.1047839 -0.583415 0.1924963 -0.5746913 0.8696379 0.9825586 0.1809745 -0.6546763 0.1761913 0.4283427 -0.147818 -0.6452949 -0.149486 1.0231214 0.3661931 -0.031394 0.0482559 -0.0568105 0.3514789 0.0332341 0.0256428 -0.0055128 0.4163605 -1.0249683 0.0675336 -0.1346458 0.0759727 -1.1042337 -0.1534321 -0.1106312 -0.139251 -0.9443992 0.6457818 -0.3046242 0.1684586 -0.2510082 0.6319683 -0.1175639 0.1485365 -0.1213937 0.4885872 -1.2073278 -0.2099902 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3196,2.0009,1.1382;.5889,1.2098,1.7309;1.0563,2.1459,.4346;.3415,-.1599,3.265;1.3433,.22,-2.2241;1.9732,-.4658,-1.9098;-1.7748,1.3107,-.1733;-.5249,1.732,.627;.4929,-.0449,-1.8377;-1.7393,1.6971,-1.0574;1.0177,.006,2.5952;1.0013,-.7818,2.003;3.0199,-1.7148,-1.1225;3.7668,-1.275,-.6977;2.3848,-1.8965,-.3979;2.1085,2.2777,-.657;2.0268,3.1226,-1.1176;1.8455,1.578,-1.3104;.9819,-2.0187,.7485;.7584,-2.9043,1.0629;.2257,-1.7312,.2049;-2.0427,-.1104,-.2115;-3.2123,-.4175,-.9356;-.9493,-.8267,-.8531;-2.1421,-.5851,1.1084; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3196,2.0009,1.1382;.5889,1.2098,1.7309;1.0563,2.1459,.4346;.3415,-.1599,3.265;1.3433,.22,-2.2241;1.9732,-.4658,-1.9098;-1.7748,1.3107,-.1733;-.5249,1.732,.627;.4929,-.0449,-1.8377;-1.7393,1.6971,-1.0574;1.0177,.006,2.5952;1.0013,-.7818,2.003;3.0199,-1.7148,-1.1225;3.7668,-1.275,-.6977;2.3848,-1.8965,-.3979;2.1085,2.2777,-.657;2.0268,3.1226,-1.1176;1.8455,1.578,-1.3104;.9819,-2.0187,.7485;.7584,-2.9043,1.0629;.2257,-1.7312,.2049;-2.0427,-.1104,-.2115;-3.2123,-.4175,-.9356;-.9493,-.8267,-.8531;-2.1421,-.5851,1.1084; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF178 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 800.9295272594 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) -0.0252963465 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.024455 0.000000 1.029039 1.665822 0.000000 3.031895 2.071440 3.720033 0.000000 3.940140 4.146175 3.295446 5.592701 0.000000 4.255492 4.240075 3.627341 5.434533 0.982867 0.000000 2.565711 3.037029 3.013678 4.296927 3.888178 4.496561 0.000000 1.023110 1.652817 1.645765 3.359871 3.728950 4.184028 1.542816 0.000000 3.615420 3.783945 3.206280 5.106211 0.970927 1.540675 3.122565 3.204374 0.000000 3.025221 3.665044 3.200454 5.144015 3.611837 4.380356 0.965419 2.076823 2.937040 0.000000 2.567027 1.542764 3.041185 0.966129 4.835025 4.629258 4.143085 3.038481 4.464100 4.878731 0.000000 2.992640 2.052022 3.321802 1.553953 4.357670 4.044032 4.101478 3.246826 3.943647 4.798107 0.985674 0.000000 5.119436 4.754439 4.602711 5.370437 2.787131 1.809758 5.748378 5.244665 3.112161 5.856189 4.559705 3.835866 0.000000 5.097565 4.708614 4.509013 5.355270 3.230871 2.311018 6.137620 5.405125 3.678453 6.267358 4.476756 3.896772 0.965279 0.000000 4.670551 4.172038 4.335730 4.539543 2.983234 2.121807 5.257310 4.762625 3.013424 5.509727 3.800871 2.986761 0.980507 1.544639 0.000000 2.549489 3.025139 1.521884 4.944319 2.697328 3.019056 4.031058 2.980185 3.065778 3.911971 4.114287 4.202658 4.121580 3.920880 4.191346 0.000000 3.043310 3.720211 2.074889 5.729059 3.180675 3.675233 4.315889 3.389503 3.592329 4.027357 4.951407 5.102399 4.938312 4.747954 5.083071 0.965765 0.000000 2.915940 3.311107 1.997520 5.120138 1.712066 2.133702 3.804029 3.065241 2.177456 3.595672 4.290630 4.154463 3.500985 3.493761 3.632544 0.992837 1.567163 0.000000 4.092370 3.397510 4.177067 3.193471 3.738839 3.234261 4.419759 4.043863 3.289843 4.947009 2.740620 1.761864 2.783230 3.224940 1.815852 4.658762 5.568438 4.233287 0.000000 4.925302 4.171430 5.097813 3.543243 4.572558 4.032235 5.070689 4.830301 4.081667 5.648595 3.299180 2.334006 3.362349 3.847705 2.407271 5.624434 6.533552 5.186995 0.965955 0.000000 3.848140 3.333215 3.971694 3.441918 3.310027 3.021027 3.660407 3.568650 2.662125 4.148206 3.059175 2.176270 3.093457 3.682642 2.247745 4.512122 5.343451 3.983730 0.974635 1.547947 0.000000 3.443721 3.527205 3.887394 4.215758 3.952824 4.374710 1.446640 2.530022 3.012987 2.018513 4.154127 3.823703 5.388301 5.944986 4.777857 4.809806 5.275813 4.379022 3.702866 4.156455 2.818890 0.000000 4.756407 4.920165 5.164248 5.508287 4.777067 5.276486 2.373651 3.779448 3.831619 2.579882 5.526208 5.150058 6.368556 7.035638 5.814208 5.971046 6.325663 5.450097 4.794946 5.093641 3.853167 1.409525 0.000000 3.683866 3.631942 3.810140 4.366908 2.869026 3.128554 2.390071 2.986309 1.913245 2.652437 4.056276 3.458970 4.076220 4.739895 3.531016 4.361946 4.952245 3.715164 2.777651 3.302080 1.821568 1.456173 2.301228 0.000000 3.570434 3.326859 4.259372 3.316622 4.888977 5.104857 2.317771 2.866371 3.989308 3.171943 3.541784 3.274155 5.735790 6.217157 4.947904 5.420384 6.006861 5.141028 3.456010 3.713957 2.781463 1.406187 2.313344 2.308436 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:.1124,2.0755,1.0357;.3348,1.3416,1.7149;.9169,2.189,.4042;-.0441,.0874,3.3194;1.5326,.0735,-2.0464;2.1409,-.5658,-1.6135;-1.8123,1.2201,-.4295;-.6658,1.7413,.4616;.652,-.1876,-1.7317;-1.691,1.5379,-1.333;.6961,.2223,2.7133;.7617,-.609,2.1879;3.1256,-1.7164,-.6228;3.8121,-1.2217,-.1583;2.4208,-1.8615,.0432;2.077,2.2693,-.5776;2.0256,3.0731,-1.1105;1.902,1.5132,-1.1968;.906,-1.9392,1.0415;.6706,-2.8044,1.4008;.2061,-1.7186,.4001;-2.0415,-.2074,-.3815;-3.1191,-.6064,-1.1978;-.8691,-.9363,-.8449;-2.2711,-.5816,.9544; 0.7445487 0.4864993 0.4712857 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= 1.83D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074940285622 -860.074940286 1 8.572785690105e+02 -3.641088671641e+03 1.122819708798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415343780 LenY= 1415229770 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. PT83S Tue Apr 25 21:41:46 2023 -24.64933 -24.63980 -24.63831 -19.17270 -19.14231 -19.13757 -19.13524 -19.12588 -19.12560 -19.12183 -6.85464 -1.19686 -1.15451 -1.15135 -1.07763 -1.03523 -1.02682 -1.01984 -1.01402 -1.01067 -1.00207 -0.57828 -0.57227 -0.57153 -0.55359 -0.54353 -0.54228 -0.53666 -0.53115 -0.52098 -0.50065 -0.49415 -0.44197 -0.43380 -0.43119 -0.41950 -0.41528 -0.41201 -0.40212 -0.39760 -0.39026 -0.38505 -0.38111 -0.37018 -0.36364 -0.34220 -0.33715 -0.33450 -0.32728 -0.32606 -0.32060 -0.00627 0.01995 0.02632 0.03105 0.05800 0.06386 0.07727 0.08299 0.10256 0.11051 0.11699 0.13075 0.13281 0.14023 0.14342 0.14621 0.15358 0.15832 0.17142 0.17532 0.18389 0.18612 0.20084 0.20789 0.21151 0.21602 0.22657 0.22822 0.23158 0.23807 0.24734 0.25097 0.25362 0.25993 0.26309 0.26717 0.27217 0.27381 0.27943 0.28103 0.28746 0.29710 0.30306 0.30827 0.31145 0.32088 0.32371 0.33734 0.34363 0.36387 0.36693 0.37153 0.38507 0.39299 0.40686 0.44510 0.44746 0.45918 0.46987 0.48344 0.49730 0.50248 0.51777 0.52634 0.53921 0.55179 0.55553 0.56423 0.58019 0.58934 0.59722 0.59978 0.61498 0.61809 0.63490 0.64782 0.66948 0.67773 0.69152 0.77668 0.92427 0.94361 0.95897 0.96776 0.97706 0.98136 0.99167 0.99877 1.00990 1.01837 1.02267 1.05409 1.05675 1.07279 1.07522 1.08055 1.10775 1.11231 1.12316 1.12493 1.14287 1.15175 1.18606 1.20080 1.24330 1.25230 1.26788 1.27588 1.28217 1.30370 1.31706 1.32208 1.32780 1.33938 1.34970 1.36394 1.36767 1.38546 1.38721 1.39149 1.39509 1.42125 1.42975 1.43218 1.43445 1.45094 1.46088 1.46955 1.49458 1.50454 1.51606 1.52810 1.55535 1.58591 1.60133 1.60635 1.61396 1.64535 1.65237 1.68170 1.68478 1.70232 1.74071 1.75837 1.76213 1.78034 1.79809 1.85183 1.88581 1.98820 2.00524 2.01235 2.01443 2.02948 2.04140 2.05361 2.10036 2.15181 2.19470 2.21234 2.24903 2.27062 2.28713 2.31362 2.35163 2.37925 2.40479 2.41926 2.44519 2.47900 2.60249 2.60730 2.61259 2.62506 2.65076 2.69603 2.70497 2.73096 2.75450 2.77215 2.79585 2.81142 2.85103 2.87445 3.07452 3.08666 3.10297 3.10599 3.11761 3.12653 3.14667 3.15662 3.15890 3.16317 3.17905 3.20625 3.21909 3.27618 3.29099 3.29244 3.31051 3.31435 3.33415 3.35713 3.50525 3.51706 3.67480 3.69928 3.71442 3.72782 3.75180 3.78453 3.79946 3.81216 3.82865 3.83065 3.84241 3.84754 3.87235 3.88030 3.90536 3.90869 3.91210 3.92859 3.93009 3.94106 3.95511 3.96968 4.09187 4.22170 4.23495 4.36622 4.64001 4.65956 4.96441 4.99534 5.00249 5.02075 5.06327 5.07207 5.13536 5.28618 5.36787 5.37685 5.39665 5.44057 5.46337 5.54619 5.63959 5.65073 5.65561 5.66851 5.70043 5.75283 5.75774 6.31309 6.32939 6.35876 6.40633 6.42298 6.44953 6.51414 6.59641 6.65872 14.54936 49.85093 49.89098 49.89789 49.91225 49.92595 49.94454 49.95855 66.83371 66.84287 66.86145 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 -0.703999 0.513247 0.515617 0.318284 -0.724438 0.400116 -0.798153 0.514180 0.329441 0.326569 -0.720086 0.418777 -0.706014 0.309986 0.391115 -0.746146 0.335858 0.423669 -0.645199 0.335892 0.309936 0.943379 -0.429817 -0.459978 -0.452235 -0.00000 5.6221 2.6386 3.8346 7.2990 -92.1392 -55.8295 -68.7901 -0.7261 0.9396 -17.3152 -19.8863 16.4234 3.4629 -0.7261 0.9396 -17.3152 72.9776 6.8998 43.0018 3.7180 22.3820 19.3155 -21.7065 4.3378 -1.2310 -13.5640 -1670.8512 -663.6407 -734.1583 -6.2619 5.0237 93.9834 -142.3023 -13.0406 -46.1205 -452.4068 -451.3811 -228.2856 -65.7538 6.4998 -3.1335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-198 LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF178 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0749403 RMSD=4.070e-09 Dipole=2.3902141,0.862039,1.3379248 Quadrupole=-14.539053,14.2196984,0.3193546,-1.2047832,2.0097134,-11.8882514 PG=C01 [X(B1F3H14O7)] 0 0.319569703 2.000860951 1.1382119325 0 0.5889482055 1.2098457446 1.7308653852 0 1.0563083012 2.145882447 0.4345737233 0 0.3415044199 -0.1598664761 3.2649847102 0 1.3432925991 0.2200353982 -2.2241321046 0 1.9732259571 -0.4658106333 -1.9097649619 0 -1.7748097723 1.3107411695 -0.1733443648 0 -0.5248952119 1.7319869873 0.6269977439 0 0.4929077606 -0.0449263827 -1.8376867778 0 -1.7393161331 1.6970585404 -1.0573877203 0 1.0177011192 0.0059871291 2.5951666938 0 1.0013161377 -0.7818096047 2.0030003237 0 3.0198828374 -1.7147938311 -1.1225065567 0 3.7667941921 -1.2750018591 -0.6976890575 0 2.3848419004 -1.8964687065 -0.3978604606 0 2.1085454973 2.2777236968 -0.6570059715 0 2.0268112626 3.1226345588 -1.1176000733 0 1.8454683599 1.5779795742 -1.3103614988 0 0.9818733797 -2.0187092199 0.7484616567 0 0.7583927932 -2.9042760444 1.0629416632 0 0.2257300648 -1.7311949659 0.2048668544 0 -2.0426886849 -0.1103691624 -0.2114768122 0 -3.2123325209 -0.4174599321 -0.935624246 0 -0.9492954991 -0.8267427766 -0.8531459356 0 -2.14210617 -0.5851135804 1.1084080894 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3196,2.0009,1.1382;.5889,1.2098,1.7309;1.0563,2.1459,.4346;.3415,-.1599,3.265;1.3433,.22,-2.2241;1.9732,-.4658,-1.9098;-1.7748,1.3107,-.1733;-.5249,1.732,.627;.4929,-.0449,-1.8377;-1.7393,1.6971,-1.0574;1.0177,.006,2.5952;1.0013,-.7818,2.003;3.0199,-1.7148,-1.1225;3.7668,-1.275,-.6977;2.3848,-1.8965,-.3979;2.1085,2.2777,-.657;2.0268,3.1226,-1.1176;1.8455,1.578,-1.3104;.9819,-2.0187,.7485;.7584,-2.9043,1.0629;.2257,-1.7312,.2049;-2.0427,-.1104,-.2115;-3.2123,-.4175,-.9356;-.9493,-.8267,-.8531;-2.1421,-.5851,1.1084; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF178 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 800.9295272594 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) -0.0252963465 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.024455 0.000000 1.029039 1.665822 0.000000 3.031895 2.071440 3.720033 0.000000 3.940140 4.146175 3.295446 5.592701 0.000000 4.255492 4.240075 3.627341 5.434533 0.982867 0.000000 2.565711 3.037029 3.013678 4.296927 3.888178 4.496561 0.000000 1.023110 1.652817 1.645765 3.359871 3.728950 4.184028 1.542816 0.000000 3.615420 3.783945 3.206280 5.106211 0.970927 1.540675 3.122565 3.204374 0.000000 3.025221 3.665044 3.200454 5.144015 3.611837 4.380356 0.965419 2.076823 2.937040 0.000000 2.567027 1.542764 3.041185 0.966129 4.835025 4.629258 4.143085 3.038481 4.464100 4.878731 0.000000 2.992640 2.052022 3.321802 1.553953 4.357670 4.044032 4.101478 3.246826 3.943647 4.798107 0.985674 0.000000 5.119436 4.754439 4.602711 5.370437 2.787131 1.809758 5.748378 5.244665 3.112161 5.856189 4.559705 3.835866 0.000000 5.097565 4.708614 4.509013 5.355270 3.230871 2.311018 6.137620 5.405125 3.678453 6.267358 4.476756 3.896772 0.965279 0.000000 4.670551 4.172038 4.335730 4.539543 2.983234 2.121807 5.257310 4.762625 3.013424 5.509727 3.800871 2.986761 0.980507 1.544639 0.000000 2.549489 3.025139 1.521884 4.944319 2.697328 3.019056 4.031058 2.980185 3.065778 3.911971 4.114287 4.202658 4.121580 3.920880 4.191346 0.000000 3.043310 3.720211 2.074889 5.729059 3.180675 3.675233 4.315889 3.389503 3.592329 4.027357 4.951407 5.102399 4.938312 4.747954 5.083071 0.965765 0.000000 2.915940 3.311107 1.997520 5.120138 1.712066 2.133702 3.804029 3.065241 2.177456 3.595672 4.290630 4.154463 3.500985 3.493761 3.632544 0.992837 1.567163 0.000000 4.092370 3.397510 4.177067 3.193471 3.738839 3.234261 4.419759 4.043863 3.289843 4.947009 2.740620 1.761864 2.783230 3.224940 1.815852 4.658762 5.568438 4.233287 0.000000 4.925302 4.171430 5.097813 3.543243 4.572558 4.032235 5.070689 4.830301 4.081667 5.648595 3.299180 2.334006 3.362349 3.847705 2.407271 5.624434 6.533552 5.186995 0.965955 0.000000 3.848140 3.333215 3.971694 3.441918 3.310027 3.021027 3.660407 3.568650 2.662125 4.148206 3.059175 2.176270 3.093457 3.682642 2.247745 4.512122 5.343451 3.983730 0.974635 1.547947 0.000000 3.443721 3.527205 3.887394 4.215758 3.952824 4.374710 1.446640 2.530022 3.012987 2.018513 4.154127 3.823703 5.388301 5.944986 4.777857 4.809806 5.275813 4.379022 3.702866 4.156455 2.818890 0.000000 4.756407 4.920165 5.164248 5.508287 4.777067 5.276486 2.373651 3.779448 3.831619 2.579882 5.526208 5.150058 6.368556 7.035638 5.814208 5.971046 6.325663 5.450097 4.794946 5.093641 3.853167 1.409525 0.000000 3.683866 3.631942 3.810140 4.366908 2.869026 3.128554 2.390071 2.986309 1.913245 2.652437 4.056276 3.458970 4.076220 4.739895 3.531016 4.361946 4.952245 3.715164 2.777651 3.302080 1.821568 1.456173 2.301228 0.000000 3.570434 3.326859 4.259372 3.316622 4.888977 5.104857 2.317771 2.866371 3.989308 3.171943 3.541784 3.274155 5.735790 6.217157 4.947904 5.420384 6.006861 5.141028 3.456010 3.713957 2.781463 1.406187 2.313344 2.308436 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:.1124,2.0755,1.0357;.3348,1.3416,1.7149;.9169,2.189,.4042;-.0441,.0874,3.3194;1.5326,.0735,-2.0464;2.1409,-.5658,-1.6135;-1.8123,1.2201,-.4295;-.6658,1.7413,.4616;.652,-.1876,-1.7317;-1.691,1.5379,-1.333;.6961,.2223,2.7133;.7617,-.609,2.1879;3.1256,-1.7164,-.6228;3.8121,-1.2217,-.1583;2.4208,-1.8615,.0432;2.077,2.2693,-.5776;2.0256,3.0731,-1.1105;1.902,1.5132,-1.1968;.906,-1.9392,1.0415;.6706,-2.8044,1.4008;.2061,-1.7186,.4001;-2.0415,-.2074,-.3815;-3.1191,-.6064,-1.1978;-.8691,-.9363,-.8449;-2.2711,-.5816,.9544; 0.7445487 0.4864993 0.4712857 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= 1.83D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074940285621 -860.074940286 1 8.572785690105e+02 -3.641088671641e+03 1.122819708798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415343780 LenY= 1415229770 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 7.7444 160.10 0.0335 0.000 50 52 -0.10282 51 52 0.67116 51 54 0.12290 -859.790340313 2 Singlet-A 7.8235 158.48 0.0444 0.000 49 52 0.36135 49 53 -0.12506 50 52 0.57252 50 53 -0.11096 3 Singlet-A 7.9194 156.56 0.0515 0.000 49 52 0.56712 50 52 -0.34384 51 53 -0.10162 4 Singlet-A 8.0940 153.18 0.0812 0.000 47 52 -0.40645 47 53 -0.14335 48 52 0.53206 48 53 0.11713 5 Singlet-A 8.1414 152.29 0.0180 0.000 46 52 -0.14488 47 52 0.51164 48 52 0.41146 6 Singlet-A 8.3153 149.10 0.0877 0.000 46 52 0.65018 47 52 0.13476 48 54 0.10782 7 Singlet-A 8.6086 144.02 0.0072 0.000 49 53 -0.23510 50 52 -0.14898 50 53 -0.36006 51 53 0.50291 8 Singlet-A 8.6233 143.78 0.0036 0.000 49 52 0.15122 49 53 0.32463 50 53 0.38657 51 53 0.42017 9 Singlet-A 8.7345 141.95 0.0207 0.000 49 53 -0.34979 50 53 0.24240 51 52 -0.15874 51 54 0.46407 51 55 -0.13531 51 56 -0.11441 10 Singlet-A 8.8137 140.67 0.0173 0.000 49 53 0.35512 50 53 -0.31281 50 54 -0.15601 51 54 0.44526 11 Singlet-A 8.8573 139.98 0.0390 0.000 45 52 0.66055 45 53 -0.13122 49 54 -0.11271 12 Singlet-A 8.8896 139.47 0.0011 0.000 45 52 0.13702 49 53 0.15632 49 54 0.34038 50 54 0.56700 13 Singlet-A 8.9386 138.71 0.0335 0.000 49 53 -0.12690 49 54 0.49164 50 53 0.13965 50 54 -0.25585 51 53 0.14049 51 55 0.27470 14 Singlet-A 8.9537 138.47 0.0091 0.000 49 55 0.36653 50 55 0.52992 51 55 -0.22812 15 Singlet-A 8.9698 138.22 0.0041 0.000 47 52 0.13429 47 53 -0.25036 48 53 0.41902 48 54 -0.14043 49 54 0.15141 49 55 -0.13801 51 55 -0.35467 16 Singlet-A 8.9764 138.12 0.0150 0.000 47 53 -0.20639 48 53 0.33081 49 54 -0.18282 49 55 0.22562 50 54 0.10639 51 54 0.11825 51 55 0.42017 17 Singlet-A 9.0343 137.24 0.0181 0.000 44 52 0.37100 46 52 0.14276 46 53 -0.14338 47 53 0.44317 47 54 -0.11354 48 53 0.21324 48 54 -0.10002 18 Singlet-A 9.0520 136.97 0.0026 0.000 44 52 0.55644 46 52 -0.10256 47 53 -0.27198 47 54 0.14330 48 53 -0.18494 48 54 0.15042 19 Singlet-A 9.1154 136.02 0.0140 0.000 44 52 -0.10623 46 53 -0.23981 46 54 0.22178 46 57 0.10171 47 52 -0.10951 47 54 0.20142 48 52 -0.15298 48 53 0.12935 48 54 0.41883 48 55 0.17862 48 57 0.13306 20 Singlet-A 9.1581 135.38 0.0034 0.000 46 53 0.10002 49 54 0.12242 49 55 0.49616 50 54 -0.10866 50 55 -0.39993 PT3612.600S Tue Apr 25 21:49:19 2023 -24.64933 -24.63980 -24.63831 -19.17270 -19.14231 -19.13757 -19.13524 -19.12588 -19.12560 -19.12183 -6.85464 -1.19686 -1.15451 -1.15135 -1.07763 -1.03523 -1.02682 -1.01984 -1.01402 -1.01067 -1.00207 -0.57828 -0.57227 -0.57153 -0.55359 -0.54353 -0.54228 -0.53666 -0.53115 -0.52098 -0.50065 -0.49415 -0.44197 -0.43380 -0.43119 -0.41950 -0.41528 -0.41201 -0.40212 -0.39760 -0.39026 -0.38505 -0.38111 -0.37018 -0.36364 -0.34220 -0.33715 -0.33450 -0.32728 -0.32606 -0.32060 -0.00627 0.01995 0.02632 0.03105 0.05800 0.06386 0.07727 0.08299 0.10256 0.11051 0.11699 0.13075 0.13281 0.14023 0.14342 0.14621 0.15358 0.15832 0.17142 0.17532 0.18389 0.18612 0.20084 0.20789 0.21151 0.21602 0.22657 0.22822 0.23158 0.23807 0.24734 0.25097 0.25362 0.25993 0.26309 0.26717 0.27217 0.27381 0.27943 0.28103 0.28746 0.29710 0.30306 0.30827 0.31145 0.32088 0.32371 0.33734 0.34363 0.36387 0.36693 0.37153 0.38507 0.39299 0.40686 0.44510 0.44746 0.45918 0.46987 0.48344 0.49730 0.50248 0.51777 0.52634 0.53921 0.55179 0.55553 0.56423 0.58019 0.58934 0.59722 0.59978 0.61498 0.61809 0.63490 0.64782 0.66948 0.67773 0.69152 0.77668 0.92427 0.94361 0.95897 0.96776 0.97706 0.98136 0.99167 0.99877 1.00990 1.01837 1.02267 1.05409 1.05675 1.07279 1.07522 1.08055 1.10775 1.11231 1.12316 1.12493 1.14287 1.15175 1.18606 1.20080 1.24330 1.25230 1.26788 1.27588 1.28217 1.30370 1.31706 1.32208 1.32780 1.33938 1.34970 1.36394 1.36767 1.38546 1.38721 1.39149 1.39509 1.42125 1.42975 1.43218 1.43445 1.45094 1.46088 1.46955 1.49458 1.50454 1.51606 1.52810 1.55535 1.58591 1.60133 1.60635 1.61396 1.64535 1.65237 1.68170 1.68478 1.70232 1.74071 1.75837 1.76213 1.78034 1.79809 1.85183 1.88581 1.98820 2.00524 2.01235 2.01443 2.02948 2.04140 2.05361 2.10036 2.15181 2.19470 2.21234 2.24903 2.27062 2.28713 2.31362 2.35163 2.37925 2.40479 2.41926 2.44519 2.47900 2.60249 2.60730 2.61259 2.62506 2.65076 2.69603 2.70497 2.73096 2.75450 2.77215 2.79585 2.81142 2.85103 2.87445 3.07452 3.08666 3.10297 3.10599 3.11761 3.12653 3.14667 3.15662 3.15890 3.16317 3.17905 3.20625 3.21909 3.27618 3.29099 3.29244 3.31051 3.31435 3.33415 3.35713 3.50525 3.51706 3.67480 3.69928 3.71442 3.72782 3.75180 3.78453 3.79946 3.81216 3.82865 3.83065 3.84241 3.84754 3.87235 3.88030 3.90536 3.90869 3.91210 3.92859 3.93009 3.94106 3.95511 3.96968 4.09187 4.22170 4.23495 4.36622 4.64001 4.65956 4.96441 4.99534 5.00249 5.02075 5.06327 5.07207 5.13536 5.28618 5.36787 5.37685 5.39665 5.44057 5.46337 5.54619 5.63959 5.65073 5.65561 5.66851 5.70043 5.75283 5.75774 6.31309 6.32939 6.35876 6.40633 6.42298 6.44953 6.51414 6.59641 6.65872 14.54936 49.85093 49.89098 49.89789 49.91225 49.92595 49.94454 49.95855 66.83371 66.84287 66.86145 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 -0.703999 0.513247 0.515617 0.318284 -0.724438 0.400116 -0.798153 0.514180 0.329441 0.326569 -0.720086 0.418777 -0.706014 0.309986 0.391115 -0.746146 0.335858 0.423669 -0.645199 0.335892 0.309936 0.943379 -0.429817 -0.459978 -0.452235 -0.00000 5.6221 2.6386 3.8346 7.2990 -92.1392 -55.8295 -68.7901 -0.7261 0.9396 -17.3152 -19.8863 16.4234 3.4629 -0.7261 0.9396 -17.3152 72.9776 6.8998 43.0018 3.7180 22.3820 19.3155 -21.7065 4.3378 -1.2310 -13.5640 -1670.8512 -663.6407 -734.1583 -6.2619 5.0237 93.9834 -142.3023 -13.0406 -46.1205 -452.4068 -451.3811 -228.2856 -65.7538 6.4998 -3.1335 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-198 LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF178 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0749403 RMSD=4.070e-09 PG=C01 [X(B1F3H14O7)] 0 0.319569703 2.000860951 1.1382119325 0 0.5889482055 1.2098457446 1.7308653852 0 1.0563083012 2.145882447 0.4345737233 0 0.3415044199 -0.1598664761 3.2649847102 0 1.3432925991 0.2200353982 -2.2241321046 0 1.9732259571 -0.4658106333 -1.9097649619 0 -1.7748097723 1.3107411695 -0.1733443648 0 -0.5248952119 1.7319869873 0.6269977439 0 0.4929077606 -0.0449263827 -1.8376867778 0 -1.7393161331 1.6970585404 -1.0573877203 0 1.0177011192 0.0059871291 2.5951666938 0 1.0013161377 -0.7818096047 2.0030003237 0 3.0198828374 -1.7147938311 -1.1225065567 0 3.7667941921 -1.2750018591 -0.6976890575 0 2.3848419004 -1.8964687065 -0.3978604606 0 2.1085454973 2.2777236968 -0.6570059715 0 2.0268112626 3.1226345588 -1.1176000733 0 1.8454683599 1.5779795742 -1.3103614988 0 0.9818733797 -2.0187092199 0.7484616567 0 0.7583927932 -2.9042760444 1.0629416632 0 0.2257300648 -1.7311949659 0.2048668544 0 -2.0426886849 -0.1103691624 -0.2114768122 0 -3.2123325209 -0.4174599321 -0.935624246 0 -0.9492954991 -0.8267427766 -0.8531459356 0 -2.14210617 -0.5851135804 1.1084080894 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3196,2.0009,1.1382;.5889,1.2098,1.7309;1.0563,2.1459,.4346;.3415,-.1599,3.265;1.3433,.22,-2.2241;1.9732,-.4658,-1.9098;-1.7748,1.3107,-.1733;-.5249,1.732,.627;.4929,-.0449,-1.8377;-1.7393,1.6971,-1.0574;1.0177,.006,2.5952;1.0013,-.7818,2.003;3.0199,-1.7148,-1.1225;3.7668,-1.275,-.6977;2.3848,-1.8965,-.3979;2.1085,2.2777,-.657;2.0268,3.1226,-1.1176;1.8455,1.578,-1.3104;.9819,-2.0187,.7485;.7584,-2.9043,1.0629;.2257,-1.7312,.2049;-2.0427,-.1104,-.2115;-3.2123,-.4175,-.9356;-.9493,-.8267,-.8531;-2.1421,-.5851,1.1084; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF178 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 800.9295272594 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) -0.0252963465 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.024455 0.000000 1.029039 1.665822 0.000000 3.031895 2.071440 3.720033 0.000000 3.940140 4.146175 3.295446 5.592701 0.000000 4.255492 4.240075 3.627341 5.434533 0.982867 0.000000 2.565711 3.037029 3.013678 4.296927 3.888178 4.496561 0.000000 1.023110 1.652817 1.645765 3.359871 3.728950 4.184028 1.542816 0.000000 3.615420 3.783945 3.206280 5.106211 0.970927 1.540675 3.122565 3.204374 0.000000 3.025221 3.665044 3.200454 5.144015 3.611837 4.380356 0.965419 2.076823 2.937040 0.000000 2.567027 1.542764 3.041185 0.966129 4.835025 4.629258 4.143085 3.038481 4.464100 4.878731 0.000000 2.992640 2.052022 3.321802 1.553953 4.357670 4.044032 4.101478 3.246826 3.943647 4.798107 0.985674 0.000000 5.119436 4.754439 4.602711 5.370437 2.787131 1.809758 5.748378 5.244665 3.112161 5.856189 4.559705 3.835866 0.000000 5.097565 4.708614 4.509013 5.355270 3.230871 2.311018 6.137620 5.405125 3.678453 6.267358 4.476756 3.896772 0.965279 0.000000 4.670551 4.172038 4.335730 4.539543 2.983234 2.121807 5.257310 4.762625 3.013424 5.509727 3.800871 2.986761 0.980507 1.544639 0.000000 2.549489 3.025139 1.521884 4.944319 2.697328 3.019056 4.031058 2.980185 3.065778 3.911971 4.114287 4.202658 4.121580 3.920880 4.191346 0.000000 3.043310 3.720211 2.074889 5.729059 3.180675 3.675233 4.315889 3.389503 3.592329 4.027357 4.951407 5.102399 4.938312 4.747954 5.083071 0.965765 0.000000 2.915940 3.311107 1.997520 5.120138 1.712066 2.133702 3.804029 3.065241 2.177456 3.595672 4.290630 4.154463 3.500985 3.493761 3.632544 0.992837 1.567163 0.000000 4.092370 3.397510 4.177067 3.193471 3.738839 3.234261 4.419759 4.043863 3.289843 4.947009 2.740620 1.761864 2.783230 3.224940 1.815852 4.658762 5.568438 4.233287 0.000000 4.925302 4.171430 5.097813 3.543243 4.572558 4.032235 5.070689 4.830301 4.081667 5.648595 3.299180 2.334006 3.362349 3.847705 2.407271 5.624434 6.533552 5.186995 0.965955 0.000000 3.848140 3.333215 3.971694 3.441918 3.310027 3.021027 3.660407 3.568650 2.662125 4.148206 3.059175 2.176270 3.093457 3.682642 2.247745 4.512122 5.343451 3.983730 0.974635 1.547947 0.000000 3.443721 3.527205 3.887394 4.215758 3.952824 4.374710 1.446640 2.530022 3.012987 2.018513 4.154127 3.823703 5.388301 5.944986 4.777857 4.809806 5.275813 4.379022 3.702866 4.156455 2.818890 0.000000 4.756407 4.920165 5.164248 5.508287 4.777067 5.276486 2.373651 3.779448 3.831619 2.579882 5.526208 5.150058 6.368556 7.035638 5.814208 5.971046 6.325663 5.450097 4.794946 5.093641 3.853167 1.409525 0.000000 3.683866 3.631942 3.810140 4.366908 2.869026 3.128554 2.390071 2.986309 1.913245 2.652437 4.056276 3.458970 4.076220 4.739895 3.531016 4.361946 4.952245 3.715164 2.777651 3.302080 1.821568 1.456173 2.301228 0.000000 3.570434 3.326859 4.259372 3.316622 4.888977 5.104857 2.317771 2.866371 3.989308 3.171943 3.541784 3.274155 5.735790 6.217157 4.947904 5.420384 6.006861 5.141028 3.456010 3.713957 2.781463 1.406187 2.313344 2.308436 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:.1124,2.0755,1.0357;.3348,1.3416,1.7149;.9169,2.189,.4042;-.0441,.0874,3.3194;1.5326,.0735,-2.0464;2.1409,-.5658,-1.6135;-1.8123,1.2201,-.4295;-.6658,1.7413,.4616;.652,-.1876,-1.7317;-1.691,1.5379,-1.333;.6961,.2223,2.7133;.7617,-.609,2.1879;3.1256,-1.7164,-.6228;3.8121,-1.2217,-.1583;2.4208,-1.8615,.0432;2.077,2.2693,-.5776;2.0256,3.0731,-1.1105;1.902,1.5132,-1.1968;.906,-1.9392,1.0415;.6706,-2.8044,1.4008;.2061,-1.7186,.4001;-2.0415,-.2074,-.3815;-3.1191,-.6064,-1.1978;-.8691,-.9363,-.8449;-2.2711,-.5816,.9544; 0.7445487 0.4864993 0.4712857 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 5.13D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080381648005 -860.115204112132 -0.034822464127 -860.115362468320 -0.000158356188 -860.115516255060 -0.000153786740 -860.115524339461 -0.000008084401 -860.115525191846 -0.000000852385 -860.115525209478 -0.000000017632 -860.115525217585 -0.000000008107 -860.115525217563 0.000000000022 -860.115525218 9 8.571633076103e+02 -3.641360029497e+03 1.123165743122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414795384 LenY= 1414409122 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. PT1662.200S Tue Apr 25 21:52:47 2023 -24.64743 -24.63784 -24.63649 -19.17207 -19.14188 -19.13731 -19.13494 -19.12545 -19.12391 -19.12160 -6.84446 -1.19317 -1.15166 -1.14823 -1.07651 -1.03420 -1.02572 -1.01865 -1.01285 -1.00808 -1.00089 -0.57558 -0.57097 -0.56971 -0.55213 -0.54224 -0.54107 -0.53495 -0.52977 -0.51870 -0.49777 -0.49114 -0.44127 -0.43303 -0.43062 -0.41931 -0.41453 -0.41082 -0.40222 -0.39730 -0.39003 -0.38411 -0.38079 -0.36937 -0.36259 -0.34230 -0.33721 -0.33465 -0.32723 -0.32565 -0.32085 -0.00667 0.01903 0.02570 0.03025 0.05686 0.06210 0.07508 0.08108 0.10041 0.10805 0.11509 0.12846 0.13069 0.13852 0.14064 0.14223 0.15023 0.15591 0.16970 0.17245 0.17855 0.18349 0.19638 0.20352 0.20440 0.21265 0.21821 0.22327 0.22630 0.22933 0.23680 0.24040 0.24591 0.25339 0.25544 0.25888 0.26542 0.26847 0.27131 0.27195 0.27863 0.28768 0.29297 0.30321 0.30555 0.30845 0.31186 0.32380 0.32871 0.34990 0.35966 0.36334 0.36748 0.38764 0.39508 0.40780 0.42159 0.43066 0.44079 0.45539 0.47044 0.47435 0.47882 0.48240 0.49680 0.50139 0.50436 0.52015 0.53500 0.54262 0.54914 0.55102 0.56084 0.56114 0.57459 0.58018 0.58629 0.60274 0.60807 0.61626 0.62524 0.63216 0.63956 0.64530 0.65017 0.66314 0.67002 0.70226 0.70999 0.71696 0.73871 0.75220 0.75875 0.77783 0.79040 0.79980 0.81422 0.82777 0.84254 0.84896 0.84999 0.86923 0.87231 0.88119 0.88718 0.90968 0.92027 0.92826 0.93333 0.94560 0.94960 0.96185 0.97057 0.97351 0.98160 0.99524 1.00695 1.01419 1.01697 1.02590 1.03112 1.03960 1.04468 1.04706 1.06500 1.06916 1.07808 1.09959 1.10517 1.10881 1.11776 1.12091 1.12669 1.13657 1.15034 1.15896 1.16078 1.16833 1.17252 1.18511 1.19728 1.21500 1.21732 1.23442 1.23933 1.25211 1.25749 1.26189 1.27168 1.28752 1.30302 1.31012 1.31929 1.32741 1.33704 1.34821 1.35863 1.36298 1.36908 1.37591 1.38518 1.39967 1.40655 1.41671 1.42327 1.42690 1.43898 1.44993 1.45125 1.46075 1.48445 1.48876 1.50800 1.52354 1.54638 1.54981 1.55765 1.56226 1.57305 1.58098 1.59003 1.61277 1.62261 1.63314 1.63794 1.65498 1.66092 1.66880 1.69606 1.70394 1.71714 1.73695 1.74422 1.75229 1.77423 1.79615 1.80782 1.82337 1.82773 1.84341 1.85563 1.87534 1.93473 1.95897 1.96334 1.98463 2.00778 2.04189 2.08607 2.11660 2.17636 2.20301 2.23515 2.24120 2.26025 2.27851 2.29106 2.29747 2.33660 2.34490 2.38323 2.39774 2.53689 2.55197 2.58474 2.66970 2.68586 2.70350 2.73782 2.74812 2.75146 2.75546 2.77935 2.78949 2.81375 2.81948 2.86591 2.87655 2.92722 2.95014 2.96651 2.97589 3.00283 3.04199 3.12093 3.13928 3.16689 3.17865 3.20867 3.21860 3.22452 3.23910 3.26113 3.28824 3.30691 3.32461 3.33701 3.35411 3.36306 3.37454 3.38755 3.40427 3.41477 3.42631 3.44344 3.45654 3.45905 3.48119 3.49135 3.50089 3.50741 3.52279 3.54538 3.55385 3.56678 3.59680 3.60046 3.62327 3.64521 3.73292 3.76018 3.77329 3.81073 3.84662 3.88449 3.95663 3.96292 4.01844 4.03299 4.05199 4.05851 4.07649 4.09712 4.13681 4.14648 4.15360 4.17338 4.19025 4.19213 4.21127 4.22847 4.24139 4.31089 4.32316 4.33865 4.36566 4.36714 4.38310 4.42002 4.61665 4.62822 4.63469 4.64133 4.65202 4.65777 4.66317 4.67072 4.68069 4.69098 4.70228 4.70876 4.75009 4.75301 4.79845 4.82511 4.83267 4.84400 4.85961 4.86836 4.88133 4.89140 4.91457 4.92303 4.93667 4.96013 4.96993 4.98381 5.01436 5.02111 5.05028 5.07755 5.09232 5.10026 5.11187 5.11791 5.12553 5.14096 5.16163 5.17018 5.18130 5.19505 5.22286 5.24935 5.26920 5.27080 5.28425 5.28955 5.29556 5.31487 5.32790 5.33822 5.35408 5.36641 5.37499 5.38625 5.41219 5.41396 5.44099 5.44308 5.46076 5.47486 5.49326 5.50387 5.52060 5.54932 5.55927 5.58209 5.58847 5.59767 5.60696 5.61196 5.62385 5.64631 5.64967 5.66914 5.67808 5.72549 5.72940 5.75643 5.78589 5.79714 5.83137 5.84992 5.87353 5.89111 5.92473 5.95298 5.96647 6.09610 6.37981 6.44968 6.46553 6.48365 6.52446 6.63708 6.65083 6.65595 6.66024 6.67974 6.69616 6.71282 6.72533 6.73729 6.75159 6.78129 6.83308 6.86241 6.86349 6.92202 6.93378 6.94277 6.96345 6.97676 6.99342 6.99902 7.01815 7.03317 7.03837 7.05470 7.08579 7.09621 7.13282 7.15883 7.17596 7.23013 7.32514 7.36319 7.39089 7.42813 7.44632 7.65373 8.03436 8.06316 14.36393 14.37979 14.38529 14.39185 14.39419 14.40328 14.41088 14.41381 14.42101 14.42937 14.43457 14.44002 14.44993 14.45580 14.45972 14.46565 14.47439 14.47697 14.48204 14.51536 14.55080 14.66813 14.67077 14.67837 14.68350 14.69040 14.69073 14.85907 14.87977 14.97756 15.03420 15.05176 15.06183 15.07094 15.08358 16.00273 19.33206 19.34586 19.35919 19.36708 19.37176 19.39558 19.41708 19.43907 19.46205 19.47988 19.50368 19.55823 19.57080 19.61979 19.64053 49.98835 50.00631 50.02497 50.04978 50.06235 50.06583 50.16510 66.98513 67.06452 67.07764 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 -0.922626 0.631900 0.622190 0.289766 -0.798396 0.445454 -1.038488 0.686431 0.344138 0.299182 -0.800207 0.501267 -0.770585 0.285712 0.475529 -0.834845 0.305813 0.514858 -0.681202 0.298075 0.348947 1.221027 -0.510187 -0.427975 -0.485778 -0.00000 5.7919 2.7030 3.8026 7.4373 -91.0929 -55.3293 -67.8922 -0.7591 0.8065 -16.6242 -19.6548 16.1088 3.5460 -0.7591 0.8065 -16.6242 73.9800 7.3377 42.1502 4.6315 22.1409 18.5221 -20.0651 4.7097 -0.9160 -12.7292 -1659.7034 -659.4622 -726.3226 -6.9091 2.0976 92.0606 -138.0648 -13.5393 -43.7538 -447.1071 -446.5428 -226.8230 -61.9411 5.4771 -3.4263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-198 LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF178 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1155252 RMSD=7.189e-09 Dipole=2.4560852,0.8867695,1.3202398 Quadrupole=-14.3873949,13.9065318,0.4808631,-1.180199,1.9193037,-11.4023647 PG=C01 [X(B1F3H14O7)] 0 0.319569703 2.000860951 1.1382119325 0 0.5889482055 1.2098457446 1.7308653852 0 1.0563083012 2.145882447 0.4345737233 0 0.3415044199 -0.1598664761 3.2649847102 0 1.3432925991 0.2200353982 -2.2241321046 0 1.9732259571 -0.4658106333 -1.9097649619 0 -1.7748097723 1.3107411695 -0.1733443648 0 -0.5248952119 1.7319869873 0.6269977439 0 0.4929077606 -0.0449263827 -1.8376867778 0 -1.7393161331 1.6970585404 -1.0573877203 0 1.0177011192 0.0059871291 2.5951666938 0 1.0013161377 -0.7818096047 2.0030003237 0 3.0198828374 -1.7147938311 -1.1225065567 0 3.7667941921 -1.2750018591 -0.6976890575 0 2.3848419004 -1.8964687065 -0.3978604606 0 2.1085454973 2.2777236968 -0.6570059715 0 2.0268112626 3.1226345588 -1.1176000733 0 1.8454683599 1.5779795742 -1.3103614988 0 0.9818733797 -2.0187092199 0.7484616567 0 0.7583927932 -2.9042760444 1.0629416632 0 0.2257300648 -1.7311949659 0.2048668544 0 -2.0426886849 -0.1103691624 -0.2114768122 0 -3.2123325209 -0.4174599321 -0.935624246 0 -0.9492954991 -0.8267427766 -0.8531459356 0 -2.14210617 -0.5851135804 1.1084080894