Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF158 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:.8764,1.2055,1.3178;1.8389,.9763,.998;.5766,2.0936,.8974;3.6792,1.4345,.415;2.8709,-.5913,-1.7861;3.0812,-1.5171,-1.6214;-.8585,-.4152,.4273;.225,.4967,.9596;1.9053,-.5815,-1.8592;-1.3019,-.855,1.1922;3.1963,.6164,.5784;3.119,.1769,-.3065;-2.0562,-1.8182,2.4026;-2.796,-2.2102,1.9255;-1.4307,-2.5442,2.4964;-.067,3.3118,.2535;-.9457,2.9192,.0255;.3693,3.4503,-.5942;-2.3359,1.9364,-.2421;-1.9288,1.0722,-.0476;-2.4686,1.9304,-1.1953;-.5608,-1.3911,-.6119;-.0021,-.7045,-1.7167;.3619,-2.3508,-.169;-1.7287,-2.045,-1.0286; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071890/Gau-10062.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071890/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF15 #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/ CONF158 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 10 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0398 1.0273 1.0271 1.4657 1.5208 0.9639 0.9636 0.9684 1.6855 1.5129 0.9875 1.4563 1.721 0.9911 0.9637 0.963 0.989 0.9634 1.7234 0.9749 0.9624 1.4157 1.4031 1.4018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.5618 109.1256 105.5937 103.9038 104.8135 102.0333 108.5088 120.5711 110.2457 107.706 106.9955 105.3141 102.4695 101.8761 103.8936 98.957 107.2189 104.8652 97.9146 105.5775 104.4544 108.2116 111.5619 110.7551 108.575 108.8481 108.826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 7 5 16 1 1 1 7 5 16 2 3 8 10 12 17 2 3 8 10 12 17 11 16 7 13 11 19 11 16 7 13 11 19 22 20 5 25 7 5 22 20 5 25 7 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.6144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.7455 184.3854 173.1031 175.8823 171.6148 181.9427 178.3563 185.2904 176.2549 179.8501 171.4598 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 22 22 8 8 8 10 10 10 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 20 21 20 21 119.6496 -10.8681 -122.965 106.5173 30.1869 -82.9986 145.7617 32.5761 133.2078 25.4484 16.6076 -91.1518 -110.3112 135.5665 -2.7131 -116.8354 170.5125 -83.0705 -56.7564 49.6606 -55.8322 63.547 -175.0665 176.5163 -64.1045 57.282 -12.785 -119.1969 95.7212 -10.6907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 790.5803277377 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= 1.29D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 37 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00126 0.00174 0.00265 0.00345 0.00626 0.00720 0.01046 0.01193 0.01513 0.01917 0.02304 0.02383 0.02547 0.02938 0.03123 0.03367 0.03828 0.04419 0.04579 0.04781 0.05241 0.05966 0.06462 0.06491 0.06842 0.07069 0.07664 0.07907 0.08429 0.08989 0.09813 0.10835 0.11112 0.11500 0.12023 0.12247 0.12328 0.13473 0.14204 0.15676 0.15917 0.16225 0.18351 0.19984 0.23216 0.24632 0.25112 0.28039 0.31991 0.41742 0.41805 0.42084 0.43268 0.44560 0.45572 0.49227 0.50101 0.50463 0.52943 0.54675 0.54745 0.54814 0.54876 0.55057 0.55862 0.57398 2.31243 5.47233 -1.88753557e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93975 1.92594 1.94520 2.89260 2.96458 1.82522 1.82504 1.84076 3.27771 2.87718 1.86211 2.73865 3.30705 1.86869 1.82586 1.82585 1.86793 1.82536 3.31953 1.85533 1.82400 2.70777 2.68090 2.67483 1.90964 1.90126 1.84955 1.83000 1.90871 1.76231 1.95095 2.04279 1.96671 1.93284 1.86905 1.84821 1.90114 1.90628 1.82615 1.71923 1.92877 1.84394 1.72210 1.95485 1.83602 1.88012 1.95740 1.94902 1.88649 1.89444 1.89443 3.13052 2.98576 3.16912 3.16850 3.02218 3.04229 3.17458 3.08664 3.24985 3.16133 3.15341 2.90795 2.01334 -0.33054 -2.23285 1.70646 0.72672 -1.28784 2.74671 0.73215 2.24429 0.33717 0.20713 -1.69999 -2.15067 2.08080 -0.24293 -2.29465 2.70332 -1.58857 -1.22973 0.76157 -0.91236 1.16140 -2.99094 3.07266 -1.13677 0.99407 -0.23244 -2.13761 1.72255 -0.18263 0.00000 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 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00039 0.00005 0.00036 0.00098 -0.00074 -0.00002 -0.00002 0.00001 -0.00051 -0.00167 0.00018 0.00002 -0.00156 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00031 -0.00007 0.00002 0.00002 0.00005 -0.00005 0.00037 0.00001 -0.00024 0.00010 0.00422 -0.00055 0.00003 0.00076 0.00008 0.00124 0.00041 0.00026 -0.00047 0.00055 0.00003 0.00049 0.00059 -0.00007 -0.00077 0.00059 -0.00015 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00037 0.00019 -0.00030 -0.00031 -0.00116 0.00019 0.00053 -0.00007 0.00058 0.00006 0.00070 -0.00063 -0.00298 -0.00412 -0.00287 -0.00401 0.00179 0.00047 0.00191 0.00059 0.00108 0.00074 0.00093 0.00060 0.00047 -0.00100 0.00143 -0.00004 0.00008 0.00010 0.00129 0.00131 0.00494 0.00495 0.00497 0.00404 0.00405 0.00407 -0.00078 -0.00038 0.00007 0.00047 0.00040 -0.00005 -0.00036 -0.00104 0.00070 0.00002 0.00002 -0.00001 0.00054 0.00164 -0.00017 -0.00001 0.00144 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00022 0.00008 -0.00002 -0.00002 -0.00004 0.00002 -0.00038 -0.00006 0.00023 -0.00011 -0.00443 0.00051 0.00010 -0.00080 -0.00007 -0.00113 -0.00036 -0.00026 0.00057 -0.00048 -0.00002 -0.00046 -0.00045 0.00008 0.00074 -0.00049 0.00016 -0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00001 -0.00047 -0.00018 0.00022 0.00052 0.00121 -0.00021 -0.00049 0.00008 -0.00059 0.00005 -0.00070 0.00065 0.00327 0.00431 0.00310 0.00414 -0.00125 -0.00002 -0.00144 -0.00022 -0.00115 -0.00087 -0.00092 -0.00064 -0.00097 0.00033 -0.00202 -0.00072 -0.00011 0.00002 -0.00121 -0.00108 -0.00532 -0.00536 -0.00537 -0.00458 -0.00462 -0.00463 0.00070 0.00030 0.00001 -0.00039 0.00001 0.00000 0.00001 -0.00006 -0.00004 -0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00012 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 -0.00021 -0.00004 0.00013 -0.00004 0.00001 0.00011 0.00005 -0.00000 0.00010 0.00008 0.00001 0.00003 0.00014 0.00001 -0.00003 0.00010 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00010 0.00000 -0.00008 0.00021 0.00005 -0.00002 0.00003 0.00000 -0.00001 0.00011 -0.00000 0.00003 0.00029 0.00019 0.00023 0.00013 0.00054 0.00044 0.00047 0.00037 -0.00008 -0.00013 0.00001 -0.00005 -0.00050 -0.00068 -0.00058 -0.00076 -0.00003 0.00012 0.00008 0.00023 -0.00038 -0.00041 -0.00040 -0.00054 -0.00057 -0.00056 -0.00008 -0.00008 0.00008 0.00008 1.93976 1.92594 1.94521 2.89253 2.96454 1.82521 1.82504 1.84076 3.27774 2.87715 1.86212 2.73865 3.30693 1.86869 1.82586 1.82584 1.86794 1.82536 3.31944 1.85533 1.82399 2.70778 2.68091 2.67480 1.90962 1.90121 1.84954 1.82999 1.90850 1.76227 1.95108 2.04275 1.96672 1.93296 1.86909 1.84820 1.90124 1.90636 1.82616 1.71925 1.92891 1.84395 1.72207 1.95495 1.83602 1.88012 1.95739 1.94902 1.88647 1.89445 1.89444 3.13042 2.98576 3.16904 3.16871 3.02223 3.04227 3.17462 3.08665 3.24984 3.16145 3.15340 2.90798 2.01363 -0.33035 -2.23262 1.70659 0.72726 -1.28739 2.74717 0.73252 2.24421 0.33704 0.20714 -1.70004 -2.15117 2.08012 -0.24352 -2.29541 2.70329 -1.58845 -1.22965 0.76180 -0.91273 1.16099 -2.99134 3.07212 -1.13734 0.99351 -0.23252 -2.13770 1.72263 -0.18255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001419 0.000479 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.596623e-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 1 1 1 2 3 4 5 5 5 7 7 7 10 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0265 1.0192 1.0294 1.5307 1.5688 0.9659 0.9658 0.9741 1.7345 1.5225 0.9854 1.4492 1.75 0.9889 0.9662 0.9662 0.9885 0.9659 1.7566 0.9818 0.9652 1.4329 1.4187 1.4155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.4143 108.9341 105.9717 104.8514 109.3613 100.9731 111.7811 117.0433 112.684 110.7437 107.0885 105.8944 108.9274 109.2219 104.6305 98.5044 110.5105 105.6502 98.6693 112.0046 105.196 107.7232 112.1507 111.6705 108.0879 108.5433 108.5429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 7 5 16 1 1 1 7 5 2 3 8 10 12 17 2 3 8 10 12 11 16 7 13 11 19 11 16 7 13 11 22 20 5 25 7 5 22 20 5 25 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.3658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0713 181.577 181.5415 173.1584 174.3106 181.8903 176.8515 186.2026 181.1311 180.6771 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 22 22 8 8 8 10 10 10 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 20 21 20 115.356 -18.9383 -127.9329 97.7728 41.6381 -73.7876 157.3748 41.9491 128.5885 19.3185 11.8678 -97.4022 -123.2243 119.221 -13.919 -131.4738 154.8891 -91.0182 -70.4582 43.6345 -52.2741 66.5433 -171.3683 176.0504 -65.1323 56.9561 -13.3176 -122.4763 98.695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0242868791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8764,1.2055,1.3178;1.8388,.9763,.998;.5766,2.0936,.8974;3.6792,1.4345,.415;2.8709,-.5913,-1.7861;3.0813,-1.5171,-1.6214;-.8585,-.4152,.4273;.225,.4967,.9596;1.9053,-.5815,-1.8592;-1.3019,-.855,1.1922;3.1963,.6164,.5784;3.119,.1769,-.3065;-2.0562,-1.8182,2.4026;-2.796,-2.2102,1.9254;-1.4307,-2.5443,2.4964;-.067,3.3118,.2535;-.9457,2.9192,.0255;.3693,3.4503,-.5942;-2.3359,1.9364,-.2421;-1.9288,1.0722,-.0476;-2.4686,1.9304,-1.1953;-.5608,-1.3911,-.6119;-.0021,-.7045,-1.7167;.3619,-2.3508,-.169;-1.7287,-2.045,-1.0286; 0.000000 1.039787 0.000000 1.027302 1.688729 0.000000 2.953490 1.984099 3.208245 0.000000 4.103761 3.357645 4.435490 3.098678 0.000000 4.573060 3.823839 5.065039 3.635381 0.963566 0.000000 2.535653 3.088303 2.928270 4.900177 4.340313 4.575238 0.000000 1.027144 1.684051 1.636359 3.620411 3.965290 4.344563 1.512903 0.000000 3.787563 3.255004 4.064557 3.518940 0.968441 1.521447 3.590829 3.454238 0.000000 3.001049 3.640797 3.508577 5.536828 5.133380 5.250361 0.987478 2.052438 4.435260 0.000000 2.505165 1.465705 3.024332 0.963864 2.674958 3.066632 4.186723 2.998085 3.007318 4.772381 0.000000 2.953965 1.994907 3.403979 1.554284 1.685519 2.144742 4.087751 3.175034 2.111746 4.780709 0.991053 0.000000 4.349646 4.995307 4.949707 6.886562 6.582299 6.532734 2.702746 3.555935 5.948584 1.721000 6.069926 6.172710 0.000000 5.052012 5.700489 5.563700 7.582407 6.964901 6.899439 3.036549 4.169729 6.251244 2.146327 6.761085 6.757746 0.963678 0.000000 4.557671 5.032795 5.300581 6.802435 6.376322 6.194266 3.023544 3.788203 5.826876 2.138055 5.922655 5.996715 0.962972 1.517119 0.000000 2.541503 3.105064 1.520807 4.193367 5.293900 6.061753 3.814038 2.916939 4.848848 4.446129 4.244994 4.504704 5.906935 6.382432 6.417441 0.000000 2.815460 3.531927 1.938883 4.872902 5.492881 6.213626 3.359660 2.848088 4.892358 3.966467 4.771229 4.914529 5.415432 5.774520 6.015856 0.988975 0.000000 2.991987 3.288720 2.026919 4.004662 4.900311 5.751924 4.182405 3.340465 4.496099 4.951689 4.171084 4.284775 6.528414 6.957649 6.980416 0.963391 1.547595 0.000000 3.645038 4.459645 3.131461 6.071635 5.990347 6.570768 2.856712 3.174112 5.190650 3.304288 5.746405 5.732081 4.601026 4.701561 5.328730 2.699071 1.723449 3.119887 0.000000 3.122669 3.911223 2.865928 5.638653 5.369048 5.855067 1.892932 2.446284 4.551578 2.375693 5.183279 5.133158 3.791241 3.926700 4.449553 2.927915 2.093690 3.351909 0.974947 0.000000 4.246162 4.926971 3.698558 6.374457 5.934490 6.547332 3.275164 3.735543 5.087360 3.849606 6.079776 5.923390 5.212136 5.195276 5.893079 3.126436 2.187998 3.274861 0.962405 1.531392 0.000000 3.540020 3.735610 3.964223 5.197673 3.714164 3.781489 1.456329 2.578951 2.879711 2.022696 4.423030 4.011635 3.392042 3.479246 3.427586 4.807253 4.374144 4.929912 3.789460 2.873574 3.874535 0.000000 3.691622 3.685628 3.872706 4.761401 2.876069 3.190073 2.326724 2.942289 1.916642 3.189600 4.152385 3.536544 4.735844 4.830960 4.814146 4.473948 4.129983 4.319704 3.820414 3.107190 3.646643 1.415660 0.000000 3.888783 3.822653 4.575621 5.066896 3.464943 3.193635 2.364662 3.066084 2.892955 2.618863 4.170961 3.742956 3.569892 3.791927 3.217956 5.694516 5.433322 5.816654 5.065979 4.120556 5.233917 1.403135 2.288750 0.000000 4.780982 5.095360 5.113905 6.590571 4.882969 4.875038 2.352234 3.772275 4.004676 2.555398 5.824227 5.381344 3.454264 3.145280 3.572692 5.753220 5.134912 5.898104 4.103489 3.273968 4.047030 1.401844 2.291617 2.281101 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:1.2377,1.0454,1.2898;1.9503,.2883,1.2927;1.5403,1.8003,.6622;3.8013,-.4169,1.1772;2.345,-2.3104,-.7965;1.9854,-3.1256,-.4295;-.9499,.3211,.2318;.3647,.6844,.8865;1.5666,-1.8448,-1.1359;-1.668,.4012,.9048;2.9308,-.8005,1.3324;2.755,-1.3775,.546;-2.9946,.3352,1.9993;-3.7489,.2432,1.4067;-2.8925,-.5426,2.3817;1.774,2.9316,-.327;.8688,2.9799,-.7224;2.3329,2.5843,-1.0306;-.7758,2.7868,-1.2001;-.944,1.9331,-.7604;-.749,2.5728,-2.138;-1.0893,-.9257,-.5079;-.091,-.9588,-1.5112;-.922,-2.0416,.3261;-2.3485,-1.0025,-1.1192; 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0.000000 1.026469 0.000000 1.019164 1.669671 0.000000 3.044421 2.079235 3.332579 0.000000 4.130944 3.404494 4.366143 3.166938 0.000000 4.755099 4.004901 5.129065 3.712915 0.965769 0.000000 2.548073 3.073433 2.937911 4.988170 4.392526 4.775034 0.000000 1.029357 1.672994 1.635728 3.719903 4.032447 4.568433 1.522538 0.000000 3.779709 3.260010 3.985439 3.607666 0.974087 1.537467 3.599640 3.479990 0.000000 3.069757 3.661500 3.583168 5.625663 5.198071 5.475655 0.985387 2.098216 4.439432 0.000000 2.556821 1.530696 3.066964 0.965862 2.718826 3.182940 4.201743 3.042372 3.020246 4.802589 0.000000 3.002546 2.051941 3.404556 1.560094 1.734490 2.247631 4.142157 3.248398 2.144877 4.847369 0.988869 0.000000 4.386031 5.010823 4.985572 6.954269 6.761678 6.914868 2.735074 3.576124 6.055237 1.750015 6.118140 6.292547 0.000000 5.130883 5.792987 5.624132 7.761667 7.316539 7.461339 3.184756 4.259801 6.537377 2.256776 6.920952 7.016155 0.966205 0.000000 4.779835 5.246949 5.506591 7.048917 6.775612 6.798344 3.193728 3.988825 6.133033 2.260408 6.164838 6.322482 0.966197 1.529276 0.000000 2.579540 3.143063 1.568787 4.402660 5.177921 6.052968 3.846557 2.953889 4.747196 4.543884 4.340232 4.525790 5.957068 6.427196 6.622850 0.000000 2.841029 3.538110 1.974035 5.044692 5.329208 6.159988 3.374304 2.868566 4.735868 4.054160 4.823979 4.899714 5.467615 5.816925 6.198431 0.988469 0.000000 3.084692 3.388339 2.110929 4.270593 4.819393 5.749214 4.303391 3.459086 4.462011 5.116672 4.316101 4.354120 6.653355 7.108383 7.270447 0.965938 1.557321 0.000000 3.624046 4.421406 3.138268 6.210040 5.850197 6.533118 2.794097 3.131923 5.041422 3.289076 5.757169 5.711623 4.554433 4.644690 5.368878 2.725414 1.756620 3.208315 0.000000 3.095519 3.855590 2.866390 5.737433 5.250255 5.849823 1.820978 2.397361 4.412817 2.356576 5.166430 5.103197 3.766194 3.932987 4.513481 2.964096 2.137652 3.459556 0.981796 0.000000 4.322188 5.000931 3.812822 6.655988 5.881283 6.554106 3.246763 3.779141 5.028115 3.815290 6.206228 6.016297 5.129984 5.107333 5.901309 3.265070 2.299547 3.505925 0.965217 1.546728 0.000000 3.471104 3.631820 3.850324 5.164312 3.656842 3.869787 1.449231 2.534726 2.772033 2.042722 4.323062 3.948650 3.576005 3.874374 3.761015 4.689926 4.228975 4.888148 3.622900 2.712626 3.722641 0.000000 3.523691 3.510511 3.620637 4.697327 2.780961 3.225466 2.327606 2.842742 1.813223 3.208991 4.014302 3.433703 4.886840 5.189253 5.146680 4.185312 3.810554 4.107888 3.565601 2.888038 3.465476 1.432889 0.000000 3.846265 3.715369 4.484719 4.935285 3.379592 3.270842 2.379766 3.051210 2.735497 2.671618 4.003661 3.614017 3.844909 4.294668 3.676845 5.609748 5.327911 5.784789 4.942912 4.001920 5.118316 1.418670 2.308260 0.000000 4.756210 5.021163 5.044344 6.566883 4.758483 4.863275 2.370395 3.767516 3.834708 2.604656 5.730142 5.303546 3.723259 3.665865 3.911248 5.659171 5.014124 5.861274 3.954353 3.150849 3.828407 1.415459 2.312296 2.300725 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:.9732,1.2321,1.3451;1.7579,.5732,1.4063;1.2035,1.9726,.6838;3.7546,.0113,1.5506;2.7064,-1.8552,-.7831;2.6011,-2.7954,-.5889;-1.0608,.1501,.2567;.1572,.744,.9508;1.8215,-1.5571,-1.0606;-1.8292,.0734,.8688;2.9001,-.4384,1.5292;2.8995,-.9794,.7015;-3.187,-.0086,1.9698;-4.0065,.0011,1.4581;-3.186,-.8674,2.4127;1.305,3.1138,-.3879;.4385,2.967,-.8402;1.9809,2.9021,-1.0447;-1.1907,2.4796,-1.2808;-1.2248,1.6248,-.7989;-1.2582,2.2462,-2.2149;-.8514,-1.0485,-.5305;.2235,-.7896,-1.4418;-.4894,-2.16,.2734;-2.0034,-1.3904,-1.2786; 0.6375662 0.5446280 0.4252755 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= 1.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.85490126e+00 4.87817710e-01 1.72400602e-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 0.000987320 0.001181965 0.000711547 -0.003023986 0.000461306 0.001132131 0.001388779 -0.002440350 0.001430714 0.002154244 0.002143014 0.000282651 0.001438958 0.001201087 -0.000657620 0.001582591 -0.002767011 -0.000115485 -0.001786878 0.001289593 0.000898112 -0.001130818 -0.000713665 -0.000510169 -0.005201524 -0.000116775 -0.000287848 0.000908168 0.000837330 -0.001961927 0.002069647 -0.000755290 0.000413281 0.000089480 -0.000608101 -0.000646337 -0.000989086 0.001893561 0.001849528 -0.003053958 -0.000589229 -0.001087103 0.002800092 -0.002665900 0.001348899 -0.000590612 0.002306430 0.001603943 -0.001201663 -0.000159570 -0.000341032 0.001779278 0.001435944 -0.002411842 -0.001415703 0.002244281 0.001630935 0.003021379 -0.005009015 0.001320072 -0.001479164 0.000286317 -0.003367992 -0.001946826 0.008199817 0.005816525 0.004809651 0.005010371 -0.006439810 0.006986086 -0.007328031 0.002976972 -0.008195455 -0.005338076 -0.003588144 0.008199817 0.002882509 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.070969435730 -860.070988647108 -0.000019211379 -860.070988722002 -0.000000074894 -860.070988818635 -0.000000096633 -860.070988820970 -0.000000002335 -860.070988821100 -0.000000000129 -860.070988821128 -0.000000000028 -860.070988821 7 8.572607035527e+02 -3.620784347577e+03 1.113328427963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16542.599S Tue Apr 25 12:15:00 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 -0.791183 0.572554 0.508487 0.329655 -0.641733 0.307618 -0.965102 0.519388 0.335605 0.485442 -0.756707 0.452724 -0.636356 0.321087 0.320528 -0.708812 0.437993 0.312894 -0.697332 0.384841 0.311948 0.954142 -0.446396 -0.454501 -0.456781 -0.00000 -24.64382 -24.63444 -24.63382 -19.17274 -19.14072 -19.13595 -19.13495 -19.13285 -19.12695 -19.11836 -6.85002 -1.19213 -1.15054 -1.14447 -1.07718 -1.03008 -1.02883 -1.02456 -1.01395 -1.01255 -0.99870 -0.57862 -0.57356 -0.56936 -0.54423 -0.54251 -0.54124 -0.53751 -0.53256 -0.52234 -0.49422 -0.49091 -0.44431 -0.42954 -0.42321 -0.41557 -0.41372 -0.40600 -0.40481 -0.39968 -0.39018 -0.38331 -0.38138 -0.36504 -0.35893 -0.33877 -0.33632 -0.33349 -0.33095 -0.32475 -0.32207 -0.00634 0.01391 0.02191 0.02966 0.06552 0.06653 0.07738 0.09343 0.09906 0.11279 0.12487 0.12721 0.12985 0.13849 0.14456 0.15054 0.15353 0.15784 0.15983 0.16870 0.17539 0.18066 0.19478 0.19595 0.19954 0.20452 0.21589 0.21985 0.22557 0.23345 0.23855 0.24147 0.24954 0.25367 0.26510 0.26761 0.27333 0.28001 0.28254 0.28552 0.29113 0.29380 0.29995 0.30115 0.31305 0.32070 0.32601 0.33394 0.34225 0.34759 0.35826 0.36638 0.37854 0.38824 0.40490 0.41691 0.43284 0.45066 0.47467 0.49042 0.49503 0.50323 0.50661 0.52255 0.52598 0.53426 0.53842 0.54915 0.56320 0.57048 0.58352 0.59775 0.61804 0.62219 0.64293 0.66825 0.67833 0.68342 0.72969 0.77189 0.93418 0.93876 0.94976 0.96289 0.96954 0.97209 0.98564 0.99337 0.99850 1.00348 1.01255 1.01900 1.03333 1.04283 1.05912 1.07567 1.08427 1.10873 1.11837 1.12381 1.13092 1.16452 1.18936 1.20611 1.22059 1.23226 1.26970 1.27987 1.30197 1.30922 1.32071 1.33638 1.34188 1.34487 1.35567 1.35971 1.37033 1.37571 1.38239 1.39994 1.40207 1.41610 1.43289 1.44288 1.44866 1.45669 1.46755 1.48970 1.49356 1.50246 1.51608 1.53392 1.55769 1.57454 1.58520 1.61245 1.62331 1.62902 1.64496 1.65393 1.68093 1.70322 1.71871 1.74091 1.74426 1.77643 1.80794 1.86455 1.92201 1.96864 1.99346 2.00482 2.00845 2.01652 2.04459 2.05349 2.08553 2.09333 2.11257 2.20482 2.24587 2.26312 2.28268 2.30255 2.32032 2.35285 2.39207 2.42312 2.45029 2.50667 2.56746 2.58273 2.60543 2.61332 2.63511 2.65201 2.70972 2.72409 2.74179 2.75383 2.80601 2.82197 2.86227 2.87466 3.08299 3.08442 3.09994 3.10285 3.10725 3.11327 3.13833 3.13869 3.15679 3.16423 3.18707 3.20424 3.22564 3.27522 3.28885 3.30355 3.30755 3.31605 3.32501 3.34709 3.52708 3.53499 3.66390 3.67957 3.69034 3.71868 3.72511 3.78755 3.80813 3.81459 3.83102 3.84082 3.84941 3.86595 3.87244 3.87691 3.89274 3.89987 3.90129 3.92160 3.92786 3.95022 3.97049 3.98078 4.10712 4.22324 4.24822 4.38288 4.65166 4.65859 4.95998 4.98989 4.99756 5.00398 5.02512 5.08225 5.16771 5.33879 5.36888 5.38509 5.39433 5.39882 5.42488 5.59299 5.62221 5.63484 5.65132 5.65813 5.69440 5.73389 5.77718 6.31989 6.34282 6.35623 6.40267 6.41858 6.45654 6.50490 6.57781 6.65027 14.55824 49.86477 49.87503 49.88793 49.89175 49.91997 49.94606 50.00203 66.83547 66.84204 66.86379 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 -0.741803 0.561783 0.505965 0.332557 -0.662838 0.312627 -0.864867 0.497696 0.331161 0.485782 -0.753616 0.436661 -0.653803 0.325791 0.326374 -0.711120 0.426481 0.316964 -0.715178 0.383179 0.315802 0.887414 -0.429412 -0.456462 -0.457141 -0.00000 1.19004054e+00 7.39707300e-01 5.79569706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0248 1.8801 1.4731 3.8541 -43.8145 -79.0583 -68.8018 4.8395 -6.5077 -11.8077 20.0771 -15.1668 -4.9103 4.8395 -6.5077 -11.8077 -14.6790 -61.5146 -16.8473 31.3512 -0.6111 49.3507 -11.8536 12.8699 -13.0139 16.8771 -984.1297 -1345.6567 -608.0901 122.2852 -25.9642 -62.7539 -13.3968 -10.7559 -84.2484 -426.4894 -332.2236 -272.8689 -72.1678 -49.3545 53.4943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0709888 1.835E-9 3.306E-6 6.6687983,-0.4325232,-6.2362751,8.7257216,-3.1042017,-12.9427469 C01 [X(B1F3H14O7)] 0.9568175 1.0736168 0.4807407 -0.000000567 -0.000005497 0.000006421 0.000002201 0.000001658 -0.000003271 -0.000000433 -0.000000601 -0.000000068 0.000003397 -0.000000051 -0.000006052 -0.000003381 0.000004150 -0.000006915 -0.000002383 0.000003694 -0.000004102 0.000002960 0.000000631 0.000003791 0.000000912 0.000001904 -0.000001926 -0.000000137 0.000002504 -0.000002238 -0.000004333 -0.000008376 0.000003427 -0.000000647 0.000001278 -0.000000318 -0.000001044 0.000003253 -0.000003765 0.000006186 -0.000001428 0.000001138 0.000003957 -0.000003049 -0.000000084 0.000005168 -0.000002645 -0.000001561 0.000000785 -0.000002712 -0.000001268 -0.000004355 -0.000002740 0.000005294 -0.000003892 0.000002176 0.000004988 -0.000004064 0.000003057 0.000003336 0.000003580 0.000000955 0.000001980 -0.000002425 -0.000000217 0.000005946 -0.000002203 -0.000001223 -0.000006285 -0.000003838 0.000000265 0.000001448 0.000001377 0.000000650 -0.000002016 0.000003178 0.000002365 0.000002098 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:.8682,1.2049,1.3419;1.8151,.9431,1.0443;.5928,2.0679,.8749;3.8155,1.2713,.582;2.8409,-.4653,-1.8805;3.1516,-1.3782,-1.933;-.8643,-.4522,.4787;.2061,.4852,1.0204;1.8693,-.5329,-1.8619;-1.3176,-.9459,1.201;3.223,.5099,.6285;3.1588,.1601,-.2942;-2.1319,-1.7736,2.5103;-3.015,-2.0327,2.2162;-1.6795,-2.6084,2.6892;-.0703,3.2982,.1622;-.919,2.8701,-.1088;.3927,3.5027,-.6605;-2.3088,1.8117,-.2928;-1.8764,.9592,-.0685;-2.5771,1.7241,-1.2159;-.4925,-1.3045,-.6329;.0692,-.4702,-1.6535;.482,-2.2679,-.2657;-1.6136,-1.9808,-1.1708; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF158 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:.8682,1.2049,1.3419;1.8151,.9431,1.0443;.5928,2.0679,.8749;3.8155,1.2713,.582;2.8409,-.4653,-1.8805;3.1516,-1.3782,-1.933;-.8643,-.4522,.4787;.2061,.4852,1.0204;1.8693,-.5329,-1.8619;-1.3176,-.9459,1.201;3.223,.5099,.6285;3.1588,.1601,-.2942;-2.1319,-1.7736,2.5103;-3.015,-2.0327,2.2162;-1.6795,-2.6084,2.6892;-.0703,3.2982,.1622;-.919,2.8701,-.1088;.3927,3.5027,-.6605;-2.3088,1.8117,-.2928;-1.8764,.9592,-.0685;-2.5771,1.7241,-1.2159;-.4925,-1.3045,-.6329;.0692,-.4702,-1.6535;.482,-2.2679,-.2657;-1.6136,-1.9808,-1.1708; Optimization 7H2O-BF3/ CONF158 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/CONF158/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 10 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0265 1.0192 1.0294 1.5307 1.5688 0.9659 0.9658 0.9741 1.7345 1.5225 0.9854 1.4492 1.75 0.9889 0.9662 0.9662 0.9885 0.9659 1.7566 0.9818 0.9652 1.4329 1.4187 1.4155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.4143 108.9341 105.9717 104.8514 109.3613 100.9731 111.7811 117.0433 112.684 110.7437 107.0885 105.8944 108.9274 109.2219 104.6305 98.5044 110.5105 105.6502 98.6693 112.0046 105.196 107.7232 112.1507 111.6705 108.0879 108.5433 108.5429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 7 5 16 1 1 1 7 5 16 2 3 8 10 12 17 2 3 8 10 12 17 11 16 7 13 11 19 11 16 7 13 11 19 22 20 5 25 7 5 22 20 5 25 7 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.3658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0713 181.577 181.5415 173.1584 174.3106 181.8903 176.8515 186.2026 181.1311 180.6771 166.6135 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 22 22 8 8 8 10 10 10 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 20 21 20 21 115.356 -18.9383 -127.9329 97.7728 41.6381 -73.7876 157.3748 41.9491 128.5885 19.3185 11.8678 -97.4022 -123.2243 119.221 -13.919 -131.4738 154.8891 -91.0182 -70.4582 43.6345 -52.2741 66.5433 -171.3683 176.0504 -65.1323 56.9561 -13.3176 -122.4763 98.695 -10.4637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00075 0.00099 0.00216 0.00297 0.00365 0.00533 0.00670 0.00681 0.00991 0.01047 0.01111 0.01144 0.01231 0.01293 0.01358 0.01469 0.01609 0.01690 0.01748 0.01796 0.02082 0.02203 0.02399 0.02488 0.02827 0.02980 0.03083 0.03198 0.03449 0.03782 0.04568 0.05213 0.05600 0.06188 0.06375 0.06895 0.07281 0.07634 0.08280 0.08591 0.08670 0.10437 0.11980 0.15389 0.16134 0.17882 0.18975 0.22864 0.26618 0.26885 0.34909 0.35290 0.35651 0.36896 0.38517 0.42639 0.44851 0.45301 0.45580 0.47890 0.52307 0.52442 0.52479 0.52540 0.52579 0.52675 1.25845 1.79046 Angle between quadratic step and forces= 79.76 degrees. 1 2 0.00073171 0.00000025 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93975 1.92594 1.94520 2.89260 2.96458 1.82522 1.82504 1.84076 3.27771 2.87718 1.86211 2.73865 3.30705 1.86869 1.82586 1.82585 1.86793 1.82536 3.31953 1.85533 1.82400 2.70777 2.68090 2.67483 1.90964 1.90126 1.84955 1.83000 1.90871 1.76231 1.95095 2.04279 1.96671 1.93284 1.86905 1.84821 1.90114 1.90628 1.82615 1.71923 1.92877 1.84394 1.72210 1.95485 1.83602 1.88012 1.95740 1.94902 1.88649 1.89444 1.89443 3.13052 2.98576 3.16912 3.16850 3.02218 3.04229 3.17458 3.08664 3.24985 3.16133 3.15341 2.90795 2.01334 -0.33054 -2.23285 1.70646 0.72672 -1.28784 2.74671 0.73215 2.24429 0.33717 0.20713 -1.69999 -2.15067 2.08080 -0.24293 -2.29465 2.70332 -1.58857 -1.22973 0.76157 -0.91236 1.16140 -2.99094 3.07266 -1.13677 0.99407 -0.23244 -2.13761 1.72255 -0.18263 0.00000 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 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00002 0.00001 0.00004 -0.00006 0.00000 0.00000 -0.00000 0.00011 0.00001 0.00003 0.00001 -0.00029 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00019 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00008 -0.00003 -0.00008 -0.00002 -0.00026 -0.00011 0.00012 -0.00018 -0.00001 0.00023 0.00000 -0.00003 -0.00020 -0.00020 -0.00000 0.00009 0.00013 0.00002 -0.00019 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00014 0.00000 -0.00013 0.00006 0.00009 0.00007 0.00000 0.00003 0.00005 -0.00001 -0.00003 0.00004 0.00036 0.00042 0.00018 0.00024 0.00084 0.00076 0.00065 0.00056 -0.00021 -0.00030 -0.00007 -0.00016 -0.00063 -0.00091 -0.00076 -0.00105 0.00009 -0.00011 -0.00005 -0.00026 -0.00087 -0.00089 -0.00089 -0.00087 -0.00089 -0.00089 -0.00007 0.00003 0.00012 0.00022 -0.00000 0.00002 0.00001 0.00004 -0.00006 0.00000 0.00000 -0.00000 0.00011 0.00001 0.00003 0.00001 -0.00029 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00019 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00008 -0.00003 -0.00008 -0.00002 -0.00026 -0.00011 0.00012 -0.00018 -0.00001 0.00023 0.00000 -0.00003 -0.00020 -0.00020 -0.00000 0.00009 0.00013 0.00002 -0.00019 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00014 0.00000 -0.00013 0.00006 0.00009 0.00007 0.00000 0.00003 0.00005 -0.00001 -0.00003 0.00004 0.00036 0.00042 0.00018 0.00024 0.00084 0.00076 0.00065 0.00056 -0.00021 -0.00030 -0.00007 -0.00016 -0.00063 -0.00091 -0.00076 -0.00105 0.00009 -0.00011 -0.00005 -0.00026 -0.00087 -0.00089 -0.00089 -0.00087 -0.00089 -0.00089 -0.00007 0.00003 0.00012 0.00022 1.93974 1.92596 1.94521 2.89264 2.96451 1.82522 1.82504 1.84075 3.27782 2.87719 1.86214 2.73866 3.30676 1.86869 1.82586 1.82585 1.86795 1.82535 3.31934 1.85533 1.82399 2.70776 2.68091 2.67480 1.90956 1.90122 1.84947 1.82998 1.90845 1.76220 1.95107 2.04262 1.96670 1.93307 1.86905 1.84818 1.90094 1.90609 1.82615 1.71932 1.92890 1.84396 1.72191 1.95485 1.83602 1.88013 1.95739 1.94902 1.88647 1.89446 1.89444 3.13039 2.98576 3.16899 3.16855 3.02227 3.04237 3.17458 3.08667 3.24990 3.16132 3.15338 2.90800 2.01370 -0.33012 -2.23267 1.70669 0.72756 -1.28708 2.74736 0.73271 2.24408 0.33687 0.20706 -1.70015 -2.15129 2.07989 -0.24370 -2.29570 2.70341 -1.58868 -1.22978 0.76131 -0.91322 1.16050 -2.99183 3.07179 -1.13767 0.99318 -0.23251 -2.13759 1.72268 -0.18240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002168 0.000732 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.036123e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 790.1357561950 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) -0.0240730471 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.026469 0.000000 1.019164 1.669671 0.000000 3.044421 2.079235 3.332579 0.000000 4.130944 3.404494 4.366143 3.166938 0.000000 4.755099 4.004901 5.129065 3.712915 0.965769 0.000000 2.548073 3.073433 2.937911 4.988170 4.392526 4.775034 0.000000 1.029357 1.672994 1.635728 3.719903 4.032447 4.568433 1.522538 0.000000 3.779709 3.260010 3.985439 3.607666 0.974087 1.537467 3.599640 3.479990 0.000000 3.069757 3.661500 3.583168 5.625663 5.198071 5.475655 0.985387 2.098216 4.439432 0.000000 2.556821 1.530696 3.066964 0.965862 2.718826 3.182940 4.201743 3.042372 3.020246 4.802589 0.000000 3.002546 2.051941 3.404556 1.560094 1.734490 2.247631 4.142157 3.248398 2.144877 4.847369 0.988869 0.000000 4.386031 5.010823 4.985572 6.954269 6.761678 6.914868 2.735074 3.576124 6.055237 1.750015 6.118140 6.292547 0.000000 5.130883 5.792987 5.624132 7.761667 7.316539 7.461339 3.184756 4.259801 6.537377 2.256776 6.920952 7.016155 0.966205 0.000000 4.779835 5.246949 5.506591 7.048917 6.775612 6.798344 3.193728 3.988825 6.133033 2.260408 6.164838 6.322482 0.966197 1.529276 0.000000 2.579540 3.143063 1.568787 4.402660 5.177921 6.052968 3.846557 2.953889 4.747196 4.543884 4.340232 4.525790 5.957068 6.427196 6.622850 0.000000 2.841029 3.538110 1.974035 5.044692 5.329208 6.159988 3.374304 2.868566 4.735868 4.054160 4.823979 4.899714 5.467615 5.816925 6.198431 0.988469 0.000000 3.084692 3.388339 2.110929 4.270593 4.819393 5.749214 4.303391 3.459086 4.462011 5.116672 4.316101 4.354120 6.653355 7.108383 7.270447 0.965938 1.557321 0.000000 3.624046 4.421406 3.138268 6.210040 5.850197 6.533118 2.794097 3.131923 5.041422 3.289076 5.757169 5.711623 4.554433 4.644690 5.368878 2.725414 1.756620 3.208315 0.000000 3.095519 3.855590 2.866390 5.737433 5.250255 5.849823 1.820978 2.397361 4.412817 2.356576 5.166430 5.103197 3.766194 3.932987 4.513481 2.964096 2.137652 3.459556 0.981796 0.000000 4.322188 5.000931 3.812822 6.655988 5.881283 6.554106 3.246763 3.779141 5.028115 3.815290 6.206228 6.016297 5.129984 5.107333 5.901309 3.265070 2.299547 3.505925 0.965217 1.546728 0.000000 3.471104 3.631820 3.850324 5.164312 3.656842 3.869787 1.449231 2.534726 2.772033 2.042722 4.323062 3.948650 3.576005 3.874374 3.761015 4.689926 4.228975 4.888148 3.622900 2.712626 3.722641 0.000000 3.523691 3.510511 3.620637 4.697327 2.780961 3.225466 2.327606 2.842742 1.813223 3.208991 4.014302 3.433703 4.886840 5.189253 5.146680 4.185312 3.810554 4.107888 3.565601 2.888038 3.465476 1.432889 0.000000 3.846265 3.715369 4.484719 4.935285 3.379592 3.270842 2.379766 3.051210 2.735497 2.671618 4.003661 3.614017 3.844909 4.294668 3.676845 5.609748 5.327911 5.784789 4.942912 4.001920 5.118316 1.418670 2.308260 0.000000 4.756210 5.021163 5.044344 6.566883 4.758483 4.863275 2.370395 3.767516 3.834708 2.604656 5.730142 5.303546 3.723259 3.665865 3.911248 5.659171 5.014124 5.861274 3.954353 3.150849 3.828407 1.415459 2.312296 2.300725 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:.9732,1.2321,1.3451;1.7579,.5732,1.4063;1.2035,1.9726,.6838;3.7546,.0113,1.5506;2.7064,-1.8552,-.7831;2.6011,-2.7954,-.5889;-1.0608,.1501,.2567;.1572,.744,.9508;1.8215,-1.5571,-1.0606;-1.8292,.0734,.8688;2.9001,-.4384,1.5292;2.8995,-.9794,.7015;-3.187,-.0086,1.9698;-4.0065,.0011,1.4581;-3.186,-.8674,2.4127;1.305,3.1138,-.3879;.4385,2.967,-.8402;1.9809,2.9021,-1.0447;-1.1907,2.4796,-1.2808;-1.2248,1.6248,-.7989;-1.2582,2.2462,-2.2149;-.8514,-1.0485,-.5305;.2235,-.7896,-1.4418;-.4894,-2.16,.2734;-2.0034,-1.3904,-1.2786; 0.6375662 0.5446280 0.4252755 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= 1.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.070988821145 -860.070988821 1 8.572607104736e+02 -3.620784349757e+03 1.113328423221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.52D+01 9.83D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.70D+00 1.47D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.40D-02 2.43D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.57D-05 8.14D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.58D-07 3.79D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.06D-10 1.19D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.81D-13 3.99D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.63D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 437 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.721 0.023 91.990 1.534 -1.957 90.377 90.828 0.381 86.434 1.723 -2.328 85.549 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4053.800S Tue Apr 25 12:23:29 2023 -24.64382 -24.63444 -24.63382 -19.17274 -19.14072 -19.13595 -19.13495 -19.13285 -19.12695 -19.11836 -6.85002 -1.19213 -1.15054 -1.14447 -1.07718 -1.03008 -1.02883 -1.02456 -1.01395 -1.01255 -0.99870 -0.57862 -0.57356 -0.56936 -0.54423 -0.54251 -0.54124 -0.53751 -0.53256 -0.52234 -0.49422 -0.49091 -0.44431 -0.42954 -0.42321 -0.41557 -0.41372 -0.40600 -0.40481 -0.39968 -0.39018 -0.38331 -0.38138 -0.36504 -0.35893 -0.33877 -0.33632 -0.33349 -0.33095 -0.32475 -0.32207 -0.00634 0.01391 0.02191 0.02966 0.06552 0.06653 0.07738 0.09343 0.09906 0.11279 0.12487 0.12721 0.12985 0.13849 0.14456 0.15054 0.15353 0.15784 0.15983 0.16870 0.17539 0.18066 0.19478 0.19595 0.19954 0.20452 0.21589 0.21985 0.22557 0.23345 0.23855 0.24147 0.24954 0.25367 0.26510 0.26761 0.27333 0.28001 0.28254 0.28552 0.29113 0.29380 0.29995 0.30115 0.31305 0.32070 0.32601 0.33394 0.34225 0.34759 0.35826 0.36638 0.37854 0.38824 0.40490 0.41691 0.43284 0.45066 0.47467 0.49042 0.49503 0.50323 0.50661 0.52255 0.52598 0.53426 0.53842 0.54915 0.56320 0.57048 0.58352 0.59775 0.61804 0.62219 0.64293 0.66825 0.67833 0.68342 0.72969 0.77189 0.93418 0.93876 0.94976 0.96289 0.96954 0.97209 0.98564 0.99337 0.99850 1.00348 1.01255 1.01900 1.03333 1.04283 1.05912 1.07567 1.08427 1.10873 1.11837 1.12381 1.13092 1.16452 1.18936 1.20611 1.22059 1.23226 1.26970 1.27987 1.30197 1.30922 1.32071 1.33638 1.34188 1.34487 1.35567 1.35971 1.37033 1.37571 1.38239 1.39994 1.40207 1.41610 1.43289 1.44288 1.44866 1.45669 1.46755 1.48970 1.49356 1.50246 1.51608 1.53392 1.55769 1.57454 1.58520 1.61245 1.62331 1.62902 1.64496 1.65393 1.68093 1.70322 1.71871 1.74091 1.74426 1.77643 1.80794 1.86455 1.92201 1.96864 1.99346 2.00482 2.00845 2.01652 2.04459 2.05349 2.08553 2.09333 2.11257 2.20482 2.24587 2.26312 2.28268 2.30255 2.32032 2.35285 2.39207 2.42312 2.45029 2.50667 2.56746 2.58273 2.60543 2.61332 2.63511 2.65201 2.70972 2.72409 2.74179 2.75383 2.80601 2.82197 2.86227 2.87466 3.08299 3.08442 3.09994 3.10285 3.10725 3.11327 3.13833 3.13869 3.15679 3.16423 3.18707 3.20424 3.22564 3.27522 3.28885 3.30355 3.30755 3.31605 3.32501 3.34709 3.52708 3.53499 3.66390 3.67957 3.69034 3.71868 3.72511 3.78755 3.80813 3.81459 3.83102 3.84082 3.84941 3.86595 3.87244 3.87691 3.89274 3.89987 3.90129 3.92160 3.92786 3.95022 3.97049 3.98078 4.10712 4.22324 4.24822 4.38288 4.65166 4.65859 4.95998 4.98989 4.99756 5.00398 5.02513 5.08225 5.16771 5.33879 5.36888 5.38509 5.39433 5.39882 5.42488 5.59299 5.62221 5.63484 5.65132 5.65813 5.69440 5.73389 5.77718 6.31989 6.34282 6.35623 6.40267 6.41858 6.45654 6.50490 6.57781 6.65027 14.55824 49.86477 49.87503 49.88793 49.89175 49.91997 49.94606 50.00203 66.83546 66.84204 66.86379 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 -0.741804 0.561783 0.505965 0.332557 -0.662838 0.312627 -0.864867 0.497696 0.331161 0.485782 -0.753616 0.436661 -0.653803 0.325791 0.326374 -0.711120 0.426481 0.316964 -0.715178 0.383179 0.315802 0.887414 -0.429412 -0.456462 -0.457141 -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 0.823641 -0.019050 -0.379084 0.015603 -0.001638 0.032326 -0.016197 0.887414 -0.429412 -0.456462 -0.457141 -0.00000 1.19004082e+00 7.39707336e-01 5.79569279e-01 9.67209565e+01 2.32529623e-02 9.19902941e+01 1.53391922e+00 -1.95674269e+00 9.03767676e+01 -5.0530 -0.0005 -0.0003 0.0005 7.3125 11.9876 21.4433 30.8902 39.9859 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 18.8199 29.3051 39.9094 41.8780 47.1491 59.8264 63.5618 79.4944 93.3703 117.7567 136.0187 156.7973 173.6487 186.4640 221.5892 229.7324 245.9400 264.9034 274.0394 280.1485 303.4389 309.0381 312.7562 325.8915 364.1840 364.6700 386.0509 400.7581 447.3208 488.1181 505.6693 509.9288 521.3195 525.5548 585.5063 644.2617 744.5580 798.5285 813.0935 829.8299 904.8276 929.1212 950.3113 968.0275 1008.8835 1025.6437 1236.1357 1335.7609 1598.1829 1600.8713 1615.6717 1622.8825 1627.3876 1721.2691 1756.4908 2515.4121 2608.8598 2806.0303 3319.5034 3332.8823 3369.4521 3485.7734 3641.5941 3778.1850 3819.6859 3820.8085 3827.2949 3829.3041 3855.8174 7.4401 6.0162 5.3400 5.5203 6.1702 6.2651 8.4878 5.2224 6.8817 5.5922 1.0835 6.2466 6.2731 6.2279 5.8983 5.7367 6.7313 1.0980 1.1531 5.1508 1.2457 3.8909 1.2291 1.1045 1.7284 2.0559 6.2341 1.1441 1.1568 1.1585 9.6233 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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:.8682,1.2049,1.3419;1.8151,.9431,1.0443;.5928,2.0679,.8749;3.8155,1.2713,.582;2.8409,-.4653,-1.8805;3.1516,-1.3782,-1.933;-.8643,-.4522,.4787;.2061,.4852,1.0204;1.8693,-.5329,-1.8619;-1.3176,-.9459,1.201;3.223,.5099,.6285;3.1588,.1601,-.2942;-2.1319,-1.7736,2.5103;-3.015,-2.0327,2.2162;-1.6795,-2.6084,2.6892;-.0703,3.2982,.1622;-.919,2.8701,-.1088;.3927,3.5027,-.6605;-2.3088,1.8117,-.2928;-1.8764,.9592,-.0685;-2.5771,1.7241,-1.2159;-.4925,-1.3045,-.6329;.0692,-.4702,-1.6535;.482,-2.2679,-.2657;-1.6136,-1.9808,-1.1708; 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:.8682,1.2049,1.3419;1.8151,.9431,1.0443;.5928,2.0679,.8749;3.8155,1.2713,.582;2.8409,-.4653,-1.8805;3.1516,-1.3782,-1.933;-.8643,-.4522,.4787;.2061,.4852,1.0204;1.8693,-.5329,-1.8619;-1.3176,-.9459,1.201;3.223,.5099,.6285;3.1588,.1601,-.2942;-2.1319,-1.7736,2.5103;-3.015,-2.0327,2.2162;-1.6795,-2.6084,2.6892;-.0703,3.2982,.1622;-.919,2.8701,-.1088;.3927,3.5027,-.6605;-2.3088,1.8117,-.2928;-1.8764,.9592,-.0685;-2.5771,1.7241,-1.2159;-.4925,-1.3045,-.6329;.0692,-.4702,-1.6535;.482,-2.2679,-.2657;-1.6136,-1.9808,-1.1708; 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/ CONF158 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 51 790.1357561950 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) -0.0240730471 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026469 0.000000 1.019164 1.669671 0.000000 3.044421 2.079235 3.332579 0.000000 4.130944 3.404494 4.366143 3.166938 0.000000 4.755099 4.004901 5.129065 3.712915 0.965769 0.000000 2.548073 3.073433 2.937911 4.988170 4.392526 4.775034 0.000000 1.029357 1.672994 1.635728 3.719903 4.032447 4.568433 1.522538 0.000000 3.779709 3.260010 3.985439 3.607666 0.974087 1.537467 3.599640 3.479990 0.000000 3.069757 3.661500 3.583168 5.625663 5.198071 5.475655 0.985387 2.098216 4.439432 0.000000 2.556821 1.530696 3.066964 0.965862 2.718826 3.182940 4.201743 3.042372 3.020246 4.802589 0.000000 3.002546 2.051941 3.404556 1.560094 1.734490 2.247631 4.142157 3.248398 2.144877 4.847369 0.988869 0.000000 4.386031 5.010823 4.985572 6.954269 6.761678 6.914868 2.735074 3.576124 6.055237 1.750015 6.118140 6.292547 0.000000 5.130883 5.792987 5.624132 7.761667 7.316539 7.461339 3.184756 4.259801 6.537377 2.256776 6.920952 7.016155 0.966205 0.000000 4.779835 5.246949 5.506591 7.048917 6.775612 6.798344 3.193728 3.988825 6.133033 2.260408 6.164838 6.322482 0.966197 1.529276 0.000000 2.579540 3.143063 1.568787 4.402660 5.177921 6.052968 3.846557 2.953889 4.747196 4.543884 4.340232 4.525790 5.957068 6.427196 6.622850 0.000000 2.841029 3.538110 1.974035 5.044692 5.329208 6.159988 3.374304 2.868566 4.735868 4.054160 4.823979 4.899714 5.467615 5.816925 6.198431 0.988469 0.000000 3.084692 3.388339 2.110929 4.270593 4.819393 5.749214 4.303391 3.459086 4.462011 5.116672 4.316101 4.354120 6.653355 7.108383 7.270447 0.965938 1.557321 0.000000 3.624046 4.421406 3.138268 6.210040 5.850197 6.533118 2.794097 3.131923 5.041422 3.289076 5.757169 5.711623 4.554433 4.644690 5.368878 2.725414 1.756620 3.208315 0.000000 3.095519 3.855590 2.866390 5.737433 5.250255 5.849823 1.820978 2.397361 4.412817 2.356576 5.166430 5.103197 3.766194 3.932987 4.513481 2.964096 2.137652 3.459556 0.981796 0.000000 4.322188 5.000931 3.812822 6.655988 5.881283 6.554106 3.246763 3.779141 5.028115 3.815290 6.206228 6.016297 5.129984 5.107333 5.901309 3.265070 2.299547 3.505925 0.965217 1.546728 0.000000 3.471104 3.631820 3.850324 5.164312 3.656842 3.869787 1.449231 2.534726 2.772033 2.042722 4.323062 3.948650 3.576005 3.874374 3.761015 4.689926 4.228975 4.888148 3.622900 2.712626 3.722641 0.000000 3.523691 3.510511 3.620637 4.697327 2.780961 3.225466 2.327606 2.842742 1.813223 3.208991 4.014302 3.433703 4.886840 5.189253 5.146680 4.185312 3.810554 4.107888 3.565601 2.888038 3.465476 1.432889 0.000000 3.846265 3.715369 4.484719 4.935285 3.379592 3.270842 2.379766 3.051210 2.735497 2.671618 4.003661 3.614017 3.844909 4.294668 3.676845 5.609748 5.327911 5.784789 4.942912 4.001920 5.118316 1.418670 2.308260 0.000000 4.756210 5.021163 5.044344 6.566883 4.758483 4.863275 2.370395 3.767516 3.834708 2.604656 5.730142 5.303546 3.723259 3.665865 3.911248 5.659171 5.014124 5.861274 3.954353 3.150849 3.828407 1.415459 2.312296 2.300725 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:.9732,1.2321,1.3451;1.7579,.5732,1.4063;1.2035,1.9726,.6838;3.7546,.0113,1.5506;2.7064,-1.8552,-.7831;2.6011,-2.7954,-.5889;-1.0608,.1501,.2567;.1572,.744,.9508;1.8215,-1.5571,-1.0606;-1.8292,.0734,.8688;2.9001,-.4384,1.5292;2.8995,-.9794,.7015;-3.187,-.0086,1.9698;-4.0065,.0011,1.4581;-3.186,-.8674,2.4127;1.305,3.1138,-.3879;.4385,2.967,-.8402;1.9809,2.9021,-1.0447;-1.1907,2.4796,-1.2808;-1.2248,1.6248,-.7989;-1.2582,2.2462,-2.2149;-.8514,-1.0485,-.5305;.2235,-.7896,-1.4418;-.4894,-2.16,.2734;-2.0034,-1.3904,-1.2786; 0.6375662 0.5446280 0.4252755 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= 1.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.070988821150 -860.070988821 1 8.572607008566e+02 -3.620784346190e+03 1.113328429272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT70.400S Tue Apr 25 12:23:39 2023 -24.64382 -24.63444 -24.63382 -19.17274 -19.14072 -19.13595 -19.13495 -19.13285 -19.12695 -19.11836 -6.85002 -1.19213 -1.15054 -1.14447 -1.07718 -1.03008 -1.02883 -1.02456 -1.01395 -1.01255 -0.99870 -0.57862 -0.57356 -0.56936 -0.54423 -0.54251 -0.54124 -0.53751 -0.53256 -0.52234 -0.49422 -0.49091 -0.44431 -0.42954 -0.42321 -0.41557 -0.41372 -0.40600 -0.40481 -0.39968 -0.39018 -0.38331 -0.38138 -0.36504 -0.35893 -0.33877 -0.33632 -0.33349 -0.33095 -0.32475 -0.32207 -0.00634 0.01391 0.02191 0.02966 0.06552 0.06653 0.07738 0.09343 0.09906 0.11279 0.12487 0.12721 0.12985 0.13849 0.14456 0.15054 0.15353 0.15784 0.15983 0.16870 0.17539 0.18066 0.19478 0.19595 0.19954 0.20452 0.21589 0.21985 0.22557 0.23345 0.23855 0.24147 0.24954 0.25367 0.26510 0.26761 0.27333 0.28001 0.28254 0.28552 0.29113 0.29380 0.29995 0.30115 0.31305 0.32070 0.32601 0.33394 0.34225 0.34759 0.35826 0.36638 0.37854 0.38824 0.40490 0.41691 0.43284 0.45066 0.47467 0.49042 0.49503 0.50323 0.50661 0.52255 0.52598 0.53426 0.53842 0.54915 0.56320 0.57048 0.58352 0.59775 0.61804 0.62219 0.64293 0.66825 0.67833 0.68342 0.72969 0.77189 0.93418 0.93876 0.94976 0.96289 0.96954 0.97209 0.98564 0.99337 0.99850 1.00348 1.01255 1.01900 1.03333 1.04283 1.05912 1.07567 1.08427 1.10873 1.11837 1.12381 1.13092 1.16452 1.18936 1.20611 1.22059 1.23226 1.26970 1.27987 1.30197 1.30922 1.32071 1.33638 1.34188 1.34487 1.35567 1.35971 1.37033 1.37571 1.38239 1.39994 1.40207 1.41610 1.43289 1.44288 1.44866 1.45669 1.46755 1.48970 1.49356 1.50246 1.51608 1.53392 1.55769 1.57454 1.58520 1.61245 1.62331 1.62902 1.64496 1.65393 1.68093 1.70322 1.71871 1.74091 1.74426 1.77643 1.80794 1.86455 1.92201 1.96864 1.99346 2.00482 2.00845 2.01652 2.04459 2.05349 2.08553 2.09333 2.11257 2.20482 2.24587 2.26312 2.28268 2.30255 2.32032 2.35285 2.39207 2.42312 2.45029 2.50667 2.56746 2.58273 2.60543 2.61332 2.63511 2.65201 2.70972 2.72409 2.74179 2.75383 2.80601 2.82197 2.86227 2.87466 3.08299 3.08442 3.09994 3.10285 3.10725 3.11327 3.13833 3.13869 3.15679 3.16423 3.18707 3.20424 3.22564 3.27522 3.28885 3.30355 3.30755 3.31605 3.32501 3.34709 3.52708 3.53499 3.66390 3.67957 3.69034 3.71868 3.72511 3.78755 3.80813 3.81459 3.83102 3.84082 3.84941 3.86595 3.87244 3.87691 3.89274 3.89987 3.90129 3.92160 3.92786 3.95022 3.97049 3.98078 4.10712 4.22324 4.24822 4.38288 4.65166 4.65859 4.95998 4.98989 4.99756 5.00398 5.02512 5.08225 5.16771 5.33879 5.36888 5.38509 5.39433 5.39882 5.42488 5.59299 5.62221 5.63484 5.65132 5.65813 5.69440 5.73389 5.77718 6.31989 6.34282 6.35623 6.40267 6.41858 6.45654 6.50490 6.57781 6.65027 14.55824 49.86477 49.87503 49.88793 49.89175 49.91997 49.94606 50.00203 66.83547 66.84204 66.86379 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 -0.741803 0.561783 0.505965 0.332557 -0.662839 0.312627 -0.864867 0.497696 0.331161 0.485782 -0.753616 0.436661 -0.653803 0.325791 0.326374 -0.711120 0.426481 0.316964 -0.715178 0.383179 0.315802 0.887414 -0.429412 -0.456462 -0.457140 -0.00000 3.0248 1.8801 1.4731 3.8541 -43.8145 -79.0583 -68.8018 4.8395 -6.5077 -11.8077 20.0770 -15.1668 -4.9103 4.8395 -6.5077 -11.8077 -14.6790 -61.5146 -16.8473 31.3512 -0.6111 49.3507 -11.8536 12.8699 -13.0139 16.8771 -984.1298 -1345.6567 -608.0901 122.2852 -25.9641 -62.7539 -13.3968 -10.7559 -84.2484 -426.4894 -332.2236 -272.8689 -72.1678 -49.3545 53.4942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF158 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0709888 RMSD=2.163e-09 Dipole=0.9568176,1.0736167,0.4807409 Quadrupole=6.6687973,-0.4325225,-6.2362748,8.7257219,-3.1042009,-12.9427452 PG=C01 [X(B1F3H14O7)] 0 0.8681720482 1.2048897785 1.3418680539 0 1.8150564431 0.9431123481 1.0443420936 0 0.59280169 2.0679174535 0.874911187 0 3.8154893479 1.2713216972 0.5819963803 0 2.8408855485 -0.4652605641 -1.8805070464 0 3.151599948 -1.3781739698 -1.9329910098 0 -0.8643124864 -0.4522243381 0.4786502681 0 0.2061211104 0.4852240456 1.0203935646 0 1.869327067 -0.5328785346 -1.8618872479 0 -1.3176302752 -0.9458851988 1.2010006318 0 3.223043711 0.5099164335 0.6284768842 0 3.1587811024 0.1600564131 -0.2941982888 0 -2.1319429056 -1.7735732957 2.5103445823 0 -3.0150399402 -2.0327312842 2.2161882657 0 -1.6795176577 -2.6083586112 2.6891758619 0 -0.0702709918 3.2981578399 0.1622145249 0 -0.9190244352 2.8700981477 -0.108806832 0 0.3927420518 3.502694183 -0.6604764582 0 -2.3088353113 1.8116634261 -0.2928054894 0 -1.8763951896 0.9592410119 -0.068538047 0 -2.5770722492 1.7241380558 -1.2158614194 0 -0.4925268224 -1.3045431627 -0.6329244894 0 0.0692121573 -0.4702177802 -1.6534746341 0 0.4819830905 -2.2679171832 -0.2656850047 0 -1.6136307165 -1.9807847138 -1.1708337786 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:.8682,1.2049,1.3419;1.8151,.9431,1.0443;.5928,2.0679,.8749;3.8155,1.2713,.582;2.8409,-.4653,-1.8805;3.1516,-1.3782,-1.933;-.8643,-.4522,.4787;.2061,.4852,1.0204;1.8693,-.5329,-1.8619;-1.3176,-.9459,1.201;3.223,.5099,.6285;3.1588,.1601,-.2942;-2.1319,-1.7736,2.5103;-3.015,-2.0327,2.2162;-1.6795,-2.6084,2.6892;-.0703,3.2982,.1622;-.919,2.8701,-.1088;.3927,3.5027,-.6605;-2.3088,1.8117,-.2928;-1.8764,.9592,-.0685;-2.5771,1.7241,-1.2159;-.4925,-1.3045,-.6329;.0692,-.4702,-1.6535;.482,-2.2679,-.2657;-1.6136,-1.9808,-1.1708; 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/ CONF158 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 51 790.1357561950 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) -0.0240730471 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026469 0.000000 1.019164 1.669671 0.000000 3.044421 2.079235 3.332579 0.000000 4.130944 3.404494 4.366143 3.166938 0.000000 4.755099 4.004901 5.129065 3.712915 0.965769 0.000000 2.548073 3.073433 2.937911 4.988170 4.392526 4.775034 0.000000 1.029357 1.672994 1.635728 3.719903 4.032447 4.568433 1.522538 0.000000 3.779709 3.260010 3.985439 3.607666 0.974087 1.537467 3.599640 3.479990 0.000000 3.069757 3.661500 3.583168 5.625663 5.198071 5.475655 0.985387 2.098216 4.439432 0.000000 2.556821 1.530696 3.066964 0.965862 2.718826 3.182940 4.201743 3.042372 3.020246 4.802589 0.000000 3.002546 2.051941 3.404556 1.560094 1.734490 2.247631 4.142157 3.248398 2.144877 4.847369 0.988869 0.000000 4.386031 5.010823 4.985572 6.954269 6.761678 6.914868 2.735074 3.576124 6.055237 1.750015 6.118140 6.292547 0.000000 5.130883 5.792987 5.624132 7.761667 7.316539 7.461339 3.184756 4.259801 6.537377 2.256776 6.920952 7.016155 0.966205 0.000000 4.779835 5.246949 5.506591 7.048917 6.775612 6.798344 3.193728 3.988825 6.133033 2.260408 6.164838 6.322482 0.966197 1.529276 0.000000 2.579540 3.143063 1.568787 4.402660 5.177921 6.052968 3.846557 2.953889 4.747196 4.543884 4.340232 4.525790 5.957068 6.427196 6.622850 0.000000 2.841029 3.538110 1.974035 5.044692 5.329208 6.159988 3.374304 2.868566 4.735868 4.054160 4.823979 4.899714 5.467615 5.816925 6.198431 0.988469 0.000000 3.084692 3.388339 2.110929 4.270593 4.819393 5.749214 4.303391 3.459086 4.462011 5.116672 4.316101 4.354120 6.653355 7.108383 7.270447 0.965938 1.557321 0.000000 3.624046 4.421406 3.138268 6.210040 5.850197 6.533118 2.794097 3.131923 5.041422 3.289076 5.757169 5.711623 4.554433 4.644690 5.368878 2.725414 1.756620 3.208315 0.000000 3.095519 3.855590 2.866390 5.737433 5.250255 5.849823 1.820978 2.397361 4.412817 2.356576 5.166430 5.103197 3.766194 3.932987 4.513481 2.964096 2.137652 3.459556 0.981796 0.000000 4.322188 5.000931 3.812822 6.655988 5.881283 6.554106 3.246763 3.779141 5.028115 3.815290 6.206228 6.016297 5.129984 5.107333 5.901309 3.265070 2.299547 3.505925 0.965217 1.546728 0.000000 3.471104 3.631820 3.850324 5.164312 3.656842 3.869787 1.449231 2.534726 2.772033 2.042722 4.323062 3.948650 3.576005 3.874374 3.761015 4.689926 4.228975 4.888148 3.622900 2.712626 3.722641 0.000000 3.523691 3.510511 3.620637 4.697327 2.780961 3.225466 2.327606 2.842742 1.813223 3.208991 4.014302 3.433703 4.886840 5.189253 5.146680 4.185312 3.810554 4.107888 3.565601 2.888038 3.465476 1.432889 0.000000 3.846265 3.715369 4.484719 4.935285 3.379592 3.270842 2.379766 3.051210 2.735497 2.671618 4.003661 3.614017 3.844909 4.294668 3.676845 5.609748 5.327911 5.784789 4.942912 4.001920 5.118316 1.418670 2.308260 0.000000 4.756210 5.021163 5.044344 6.566883 4.758483 4.863275 2.370395 3.767516 3.834708 2.604656 5.730142 5.303546 3.723259 3.665865 3.911248 5.659171 5.014124 5.861274 3.954353 3.150849 3.828407 1.415459 2.312296 2.300725 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:.9732,1.2321,1.3451;1.7579,.5732,1.4063;1.2035,1.9726,.6838;3.7546,.0113,1.5506;2.7064,-1.8552,-.7831;2.6011,-2.7954,-.5889;-1.0608,.1501,.2567;.1572,.744,.9508;1.8215,-1.5571,-1.0606;-1.8292,.0734,.8688;2.9001,-.4384,1.5292;2.8995,-.9794,.7015;-3.187,-.0086,1.9698;-4.0065,.0011,1.4581;-3.186,-.8674,2.4127;1.305,3.1138,-.3879;.4385,2.967,-.8402;1.9809,2.9021,-1.0447;-1.1907,2.4796,-1.2808;-1.2248,1.6248,-.7989;-1.2582,2.2462,-2.2149;-.8514,-1.0485,-.5305;.2235,-.7896,-1.4418;-.4894,-2.16,.2734;-2.0034,-1.3904,-1.2786; 0.6375662 0.5446280 0.4252755 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= 1.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.070988821150 -860.070988821 1 8.572607008566e+02 -3.620784346190e+03 1.113328429272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7382 160.22 0.0108 0.000 51 52 0.69621 -859.786613856 2 Singlet-A 7.8256 158.43 0.0434 0.000 50 52 0.65702 50 54 0.21114 3 Singlet-A 7.9573 155.81 0.0862 0.000 48 52 0.61151 48 53 -0.28824 4 Singlet-A 8.0023 154.93 0.0643 0.000 49 52 0.61690 49 53 0.29228 49 54 -0.14029 5 Singlet-A 8.1964 151.27 0.0992 0.000 46 54 0.12483 47 52 0.63484 47 53 0.18086 47 55 0.10214 6 Singlet-A 8.2559 150.18 0.0037 0.000 46 52 0.62860 46 53 0.15041 47 54 0.12572 7 Singlet-A 8.4194 147.26 0.0009 0.000 46 52 -0.10558 50 53 0.11816 51 53 0.67481 8 Singlet-A 8.6052 144.08 0.0062 0.000 48 52 0.13254 50 52 -0.12811 50 53 0.48119 50 54 0.24080 51 54 -0.38374 9 Singlet-A 8.6394 143.51 0.0257 0.000 45 52 0.23462 48 52 -0.10396 48 53 -0.21425 50 53 0.25411 50 54 0.30179 51 53 -0.11070 51 54 0.42254 10 Singlet-A 8.6552 143.25 0.0315 0.000 45 52 -0.27649 48 52 0.19269 48 53 0.34429 50 53 0.22124 50 54 -0.13889 51 53 -0.10090 51 54 0.37072 11 Singlet-A 8.6843 142.77 0.0187 0.000 49 52 -0.32950 49 53 0.54493 49 54 -0.24344 50 54 -0.10262 12 Singlet-A 8.7018 142.48 0.0151 0.000 45 52 -0.16953 48 52 0.10827 48 53 0.19194 50 52 -0.14924 50 53 -0.33915 50 54 0.48292 13 Singlet-A 8.8105 140.72 0.0369 0.000 45 52 0.49735 46 52 0.10180 47 53 0.13520 48 52 0.13261 48 53 0.39540 14 Singlet-A 8.8626 139.90 0.0015 0.000 45 52 0.10106 50 55 0.11947 51 55 0.67306 15 Singlet-A 8.8855 139.53 0.0164 0.000 45 52 -0.22857 46 53 -0.12681 46 54 0.11778 47 52 -0.22643 47 53 0.55968 47 55 0.10312 16 Singlet-A 8.9124 139.11 0.0009 0.000 44 52 0.67841 17 Singlet-A 8.9394 138.69 0.0074 0.000 46 52 -0.18730 46 53 0.40528 47 54 0.17715 49 53 0.19210 49 54 0.37572 50 55 0.15692 18 Singlet-A 8.9741 138.16 0.0023 0.000 44 52 -0.10207 46 52 0.10474 46 53 -0.30304 47 53 -0.10104 47 54 -0.13836 49 53 0.22900 49 54 0.47725 50 55 -0.17678 19 Singlet-A 9.0316 137.28 0.0043 0.000 46 53 -0.23848 47 53 -0.15009 50 55 0.60942 20 Singlet-A 9.0464 137.05 0.0022 0.000 48 53 -0.11838 48 54 0.66704 PT2837.300S Tue Apr 25 12:29:35 2023 -24.64382 -24.63444 -24.63382 -19.17274 -19.14072 -19.13595 -19.13495 -19.13285 -19.12695 -19.11836 -6.85002 -1.19213 -1.15054 -1.14447 -1.07718 -1.03008 -1.02883 -1.02456 -1.01395 -1.01255 -0.99870 -0.57862 -0.57356 -0.56936 -0.54423 -0.54251 -0.54124 -0.53751 -0.53256 -0.52234 -0.49422 -0.49091 -0.44431 -0.42954 -0.42321 -0.41557 -0.41372 -0.40600 -0.40481 -0.39968 -0.39018 -0.38331 -0.38138 -0.36504 -0.35893 -0.33877 -0.33632 -0.33349 -0.33095 -0.32475 -0.32207 -0.00634 0.01391 0.02191 0.02966 0.06552 0.06653 0.07738 0.09343 0.09906 0.11279 0.12487 0.12721 0.12985 0.13849 0.14456 0.15054 0.15353 0.15784 0.15983 0.16870 0.17539 0.18066 0.19478 0.19595 0.19954 0.20452 0.21589 0.21985 0.22557 0.23345 0.23855 0.24147 0.24954 0.25367 0.26510 0.26761 0.27333 0.28001 0.28254 0.28552 0.29113 0.29380 0.29995 0.30115 0.31305 0.32070 0.32601 0.33394 0.34225 0.34759 0.35826 0.36638 0.37854 0.38824 0.40490 0.41691 0.43284 0.45066 0.47467 0.49042 0.49503 0.50323 0.50661 0.52255 0.52598 0.53426 0.53842 0.54915 0.56320 0.57048 0.58352 0.59775 0.61804 0.62219 0.64293 0.66825 0.67833 0.68342 0.72969 0.77189 0.93418 0.93876 0.94976 0.96289 0.96954 0.97209 0.98564 0.99337 0.99850 1.00348 1.01255 1.01900 1.03333 1.04283 1.05912 1.07567 1.08427 1.10873 1.11837 1.12381 1.13092 1.16452 1.18936 1.20611 1.22059 1.23226 1.26970 1.27987 1.30197 1.30922 1.32071 1.33638 1.34188 1.34487 1.35567 1.35971 1.37033 1.37571 1.38239 1.39994 1.40207 1.41610 1.43289 1.44288 1.44866 1.45669 1.46755 1.48970 1.49356 1.50246 1.51608 1.53392 1.55769 1.57454 1.58520 1.61245 1.62331 1.62902 1.64496 1.65393 1.68093 1.70322 1.71871 1.74091 1.74426 1.77643 1.80794 1.86455 1.92201 1.96864 1.99346 2.00482 2.00845 2.01652 2.04459 2.05349 2.08553 2.09333 2.11257 2.20482 2.24587 2.26312 2.28268 2.30255 2.32032 2.35285 2.39207 2.42312 2.45029 2.50667 2.56746 2.58273 2.60543 2.61332 2.63511 2.65201 2.70972 2.72409 2.74179 2.75383 2.80601 2.82197 2.86227 2.87466 3.08299 3.08442 3.09994 3.10285 3.10725 3.11327 3.13833 3.13869 3.15679 3.16423 3.18707 3.20424 3.22564 3.27522 3.28885 3.30355 3.30755 3.31605 3.32501 3.34709 3.52708 3.53499 3.66390 3.67957 3.69034 3.71868 3.72511 3.78755 3.80813 3.81459 3.83102 3.84082 3.84941 3.86595 3.87244 3.87691 3.89274 3.89987 3.90129 3.92160 3.92786 3.95022 3.97049 3.98078 4.10712 4.22324 4.24822 4.38288 4.65166 4.65859 4.95998 4.98989 4.99756 5.00398 5.02512 5.08225 5.16771 5.33879 5.36888 5.38509 5.39433 5.39882 5.42488 5.59299 5.62221 5.63484 5.65132 5.65813 5.69440 5.73389 5.77718 6.31989 6.34282 6.35623 6.40267 6.41858 6.45654 6.50490 6.57781 6.65027 14.55824 49.86477 49.87503 49.88793 49.89175 49.91997 49.94606 50.00203 66.83547 66.84204 66.86379 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 -0.741803 0.561783 0.505965 0.332557 -0.662839 0.312627 -0.864867 0.497696 0.331161 0.485782 -0.753616 0.436661 -0.653803 0.325791 0.326374 -0.711120 0.426481 0.316964 -0.715178 0.383179 0.315802 0.887414 -0.429412 -0.456462 -0.457140 -0.00000 3.0248 1.8801 1.4731 3.8541 -43.8145 -79.0583 -68.8018 4.8395 -6.5077 -11.8077 20.0770 -15.1668 -4.9103 4.8395 -6.5077 -11.8077 -14.6790 -61.5146 -16.8473 31.3512 -0.6111 49.3507 -11.8536 12.8699 -13.0139 16.8771 -984.1298 -1345.6567 -608.0901 122.2852 -25.9641 -62.7539 -13.3968 -10.7559 -84.2484 -426.4894 -332.2236 -272.8689 -72.1678 -49.3545 53.4942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF158 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0709888 RMSD=2.163e-09 PG=C01 [X(B1F3H14O7)] 0 0.8681720482 1.2048897785 1.3418680539 0 1.8150564431 0.9431123481 1.0443420936 0 0.59280169 2.0679174535 0.874911187 0 3.8154893479 1.2713216972 0.5819963803 0 2.8408855485 -0.4652605641 -1.8805070464 0 3.151599948 -1.3781739698 -1.9329910098 0 -0.8643124864 -0.4522243381 0.4786502681 0 0.2061211104 0.4852240456 1.0203935646 0 1.869327067 -0.5328785346 -1.8618872479 0 -1.3176302752 -0.9458851988 1.2010006318 0 3.223043711 0.5099164335 0.6284768842 0 3.1587811024 0.1600564131 -0.2941982888 0 -2.1319429056 -1.7735732957 2.5103445823 0 -3.0150399402 -2.0327312842 2.2161882657 0 -1.6795176577 -2.6083586112 2.6891758619 0 -0.0702709918 3.2981578399 0.1622145249 0 -0.9190244352 2.8700981477 -0.108806832 0 0.3927420518 3.502694183 -0.6604764582 0 -2.3088353113 1.8116634261 -0.2928054894 0 -1.8763951896 0.9592410119 -0.068538047 0 -2.5770722492 1.7241380558 -1.2158614194 0 -0.4925268224 -1.3045431627 -0.6329244894 0 0.0692121573 -0.4702177802 -1.6534746341 0 0.4819830905 -2.2679171832 -0.2656850047 0 -1.6136307165 -1.9807847138 -1.1708337786 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:.8682,1.2049,1.3419;1.8151,.9431,1.0443;.5928,2.0679,.8749;3.8155,1.2713,.582;2.8409,-.4653,-1.8805;3.1516,-1.3782,-1.933;-.8643,-.4522,.4787;.2061,.4852,1.0204;1.8693,-.5329,-1.8619;-1.3176,-.9459,1.201;3.223,.5099,.6285;3.1588,.1601,-.2942;-2.1319,-1.7736,2.5103;-3.015,-2.0327,2.2162;-1.6795,-2.6084,2.6892;-.0703,3.2982,.1622;-.919,2.8701,-.1088;.3927,3.5027,-.6605;-2.3088,1.8117,-.2928;-1.8764,.9592,-.0685;-2.5771,1.7241,-1.2159;-.4925,-1.3045,-.6329;.0692,-.4702,-1.6535;.482,-2.2679,-.2657;-1.6136,-1.9808,-1.1708; 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/ CONF158 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 51 790.1357561950 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) -0.0240730471 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026469 0.000000 1.019164 1.669671 0.000000 3.044421 2.079235 3.332579 0.000000 4.130944 3.404494 4.366143 3.166938 0.000000 4.755099 4.004901 5.129065 3.712915 0.965769 0.000000 2.548073 3.073433 2.937911 4.988170 4.392526 4.775034 0.000000 1.029357 1.672994 1.635728 3.719903 4.032447 4.568433 1.522538 0.000000 3.779709 3.260010 3.985439 3.607666 0.974087 1.537467 3.599640 3.479990 0.000000 3.069757 3.661500 3.583168 5.625663 5.198071 5.475655 0.985387 2.098216 4.439432 0.000000 2.556821 1.530696 3.066964 0.965862 2.718826 3.182940 4.201743 3.042372 3.020246 4.802589 0.000000 3.002546 2.051941 3.404556 1.560094 1.734490 2.247631 4.142157 3.248398 2.144877 4.847369 0.988869 0.000000 4.386031 5.010823 4.985572 6.954269 6.761678 6.914868 2.735074 3.576124 6.055237 1.750015 6.118140 6.292547 0.000000 5.130883 5.792987 5.624132 7.761667 7.316539 7.461339 3.184756 4.259801 6.537377 2.256776 6.920952 7.016155 0.966205 0.000000 4.779835 5.246949 5.506591 7.048917 6.775612 6.798344 3.193728 3.988825 6.133033 2.260408 6.164838 6.322482 0.966197 1.529276 0.000000 2.579540 3.143063 1.568787 4.402660 5.177921 6.052968 3.846557 2.953889 4.747196 4.543884 4.340232 4.525790 5.957068 6.427196 6.622850 0.000000 2.841029 3.538110 1.974035 5.044692 5.329208 6.159988 3.374304 2.868566 4.735868 4.054160 4.823979 4.899714 5.467615 5.816925 6.198431 0.988469 0.000000 3.084692 3.388339 2.110929 4.270593 4.819393 5.749214 4.303391 3.459086 4.462011 5.116672 4.316101 4.354120 6.653355 7.108383 7.270447 0.965938 1.557321 0.000000 3.624046 4.421406 3.138268 6.210040 5.850197 6.533118 2.794097 3.131923 5.041422 3.289076 5.757169 5.711623 4.554433 4.644690 5.368878 2.725414 1.756620 3.208315 0.000000 3.095519 3.855590 2.866390 5.737433 5.250255 5.849823 1.820978 2.397361 4.412817 2.356576 5.166430 5.103197 3.766194 3.932987 4.513481 2.964096 2.137652 3.459556 0.981796 0.000000 4.322188 5.000931 3.812822 6.655988 5.881283 6.554106 3.246763 3.779141 5.028115 3.815290 6.206228 6.016297 5.129984 5.107333 5.901309 3.265070 2.299547 3.505925 0.965217 1.546728 0.000000 3.471104 3.631820 3.850324 5.164312 3.656842 3.869787 1.449231 2.534726 2.772033 2.042722 4.323062 3.948650 3.576005 3.874374 3.761015 4.689926 4.228975 4.888148 3.622900 2.712626 3.722641 0.000000 3.523691 3.510511 3.620637 4.697327 2.780961 3.225466 2.327606 2.842742 1.813223 3.208991 4.014302 3.433703 4.886840 5.189253 5.146680 4.185312 3.810554 4.107888 3.565601 2.888038 3.465476 1.432889 0.000000 3.846265 3.715369 4.484719 4.935285 3.379592 3.270842 2.379766 3.051210 2.735497 2.671618 4.003661 3.614017 3.844909 4.294668 3.676845 5.609748 5.327911 5.784789 4.942912 4.001920 5.118316 1.418670 2.308260 0.000000 4.756210 5.021163 5.044344 6.566883 4.758483 4.863275 2.370395 3.767516 3.834708 2.604656 5.730142 5.303546 3.723259 3.665865 3.911248 5.659171 5.014124 5.861274 3.954353 3.150849 3.828407 1.415459 2.312296 2.300725 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:.9732,1.2321,1.3451;1.7579,.5732,1.4063;1.2035,1.9726,.6838;3.7546,.0113,1.5506;2.7064,-1.8552,-.7831;2.6011,-2.7954,-.5889;-1.0608,.1501,.2567;.1572,.744,.9508;1.8215,-1.5571,-1.0606;-1.8292,.0734,.8688;2.9001,-.4384,1.5292;2.8995,-.9794,.7015;-3.187,-.0086,1.9698;-4.0065,.0011,1.4581;-3.186,-.8674,2.4127;1.305,3.1138,-.3879;.4385,2.967,-.8402;1.9809,2.9021,-1.0447;-1.1907,2.4796,-1.2808;-1.2248,1.6248,-.7989;-1.2582,2.2462,-2.2149;-.8514,-1.0485,-.5305;.2235,-.7896,-1.4418;-.4894,-2.16,.2734;-2.0034,-1.3904,-1.2786; 0.6375662 0.5446280 0.4252755 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= 3.16D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076344168801 -860.111221315447 -0.034877146647 -860.111380253380 -0.000158937933 -860.111538709629 -0.000158456248 -860.111547608194 -0.000008898565 -860.111548536110 -0.000000927917 -860.111548575139 -0.000000039028 -860.111548586930 -0.000000011792 -860.111548586927 0.000000000003 -860.111548587054 -0.000000000126 -860.111548587 10 8.571453081177e+02 -3.621032243947e+03 1.113651160001e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1452.500S Tue Apr 25 12:32:38 2023 -24.64190 -24.63267 -24.63187 -19.17219 -19.14037 -19.13568 -19.13473 -19.13246 -19.12679 -19.11642 -6.83985 -1.18837 -1.14758 -1.14142 -1.07613 -1.02890 -1.02769 -1.02341 -1.01273 -1.01119 -0.99662 -0.57733 -0.57085 -0.56787 -0.54297 -0.54126 -0.54003 -0.53602 -0.53120 -0.51948 -0.49130 -0.48799 -0.44341 -0.42890 -0.42282 -0.41542 -0.41264 -0.40571 -0.40442 -0.39958 -0.38983 -0.38248 -0.38069 -0.36421 -0.35799 -0.33893 -0.33645 -0.33353 -0.33106 -0.32492 -0.32152 -0.00684 0.01328 0.02147 0.02891 0.06344 0.06488 0.07430 0.09086 0.09654 0.11133 0.12283 0.12528 0.12638 0.13664 0.14315 0.14799 0.15050 0.15644 0.15713 0.16771 0.17313 0.17784 0.19132 0.19423 0.19774 0.20157 0.21174 0.21423 0.21986 0.22912 0.23154 0.23560 0.24333 0.24481 0.25160 0.26025 0.26219 0.27270 0.27368 0.27814 0.28097 0.28582 0.29186 0.29384 0.29555 0.30900 0.31348 0.32472 0.33016 0.33617 0.34876 0.35819 0.36764 0.38088 0.39024 0.40349 0.41564 0.42770 0.43342 0.45451 0.46086 0.46852 0.47630 0.47789 0.49250 0.49784 0.50512 0.51812 0.52315 0.53192 0.54038 0.54539 0.55526 0.56683 0.57478 0.58212 0.58756 0.59034 0.61434 0.62052 0.62973 0.63885 0.65958 0.66625 0.68634 0.69274 0.69576 0.70921 0.72297 0.72627 0.73860 0.74291 0.74724 0.76198 0.77621 0.79065 0.80918 0.81460 0.81996 0.82702 0.83094 0.83779 0.84979 0.85934 0.87729 0.88450 0.90186 0.91029 0.92084 0.92665 0.94220 0.94687 0.95653 0.96545 0.97336 0.98402 0.99225 0.99876 1.00644 1.01561 1.01627 1.02742 1.03586 1.04732 1.05874 1.06311 1.06723 1.07860 1.09219 1.10537 1.10923 1.11946 1.13111 1.13927 1.13964 1.14304 1.15383 1.16448 1.17073 1.17800 1.18084 1.19448 1.20308 1.22086 1.22851 1.24689 1.24867 1.26218 1.27363 1.28337 1.29690 1.30341 1.30989 1.31284 1.31974 1.33521 1.34293 1.34934 1.37023 1.37484 1.37853 1.38914 1.39807 1.40465 1.41315 1.41701 1.43043 1.43886 1.45076 1.45885 1.47705 1.48675 1.49579 1.51284 1.51791 1.52662 1.54030 1.54895 1.56366 1.57710 1.58005 1.58272 1.60578 1.61422 1.62832 1.64341 1.65346 1.67599 1.68556 1.69133 1.70067 1.70656 1.71749 1.72561 1.75252 1.77768 1.78837 1.79725 1.84088 1.84560 1.87037 1.89310 1.92027 1.94171 1.95568 1.97773 2.00344 2.02468 2.07656 2.11232 2.15325 2.20572 2.22879 2.23213 2.24064 2.25498 2.28679 2.30795 2.32538 2.33068 2.41176 2.46871 2.54350 2.56438 2.61350 2.67357 2.68831 2.70574 2.71757 2.73021 2.74849 2.75566 2.78722 2.79363 2.80349 2.81934 2.84000 2.86479 2.87919 2.94821 2.95905 2.98407 3.08025 3.11443 3.12978 3.14403 3.15881 3.16775 3.19153 3.19819 3.21159 3.23405 3.25106 3.26872 3.28926 3.31376 3.32788 3.33256 3.33918 3.36122 3.36616 3.37737 3.38495 3.41275 3.42148 3.43782 3.45889 3.46423 3.47803 3.50199 3.50530 3.51250 3.52671 3.55119 3.55315 3.60679 3.61483 3.66404 3.67001 3.73598 3.74817 3.78368 3.80049 3.84225 3.84925 3.93999 3.97741 4.01107 4.01758 4.02085 4.02973 4.04045 4.04166 4.07375 4.12758 4.14321 4.15414 4.17848 4.22313 4.23422 4.24533 4.28640 4.29429 4.31826 4.32207 4.35225 4.36195 4.38957 4.46550 4.56960 4.61966 4.63234 4.63577 4.63996 4.65431 4.66232 4.67346 4.67674 4.70183 4.70626 4.74352 4.76031 4.76235 4.76698 4.77365 4.81954 4.83747 4.85249 4.85435 4.89274 4.89568 4.90305 4.92611 4.93688 4.94948 4.96420 4.98402 5.01257 5.03355 5.03842 5.04861 5.05092 5.07137 5.08887 5.11375 5.11839 5.13510 5.15538 5.15940 5.17231 5.18713 5.19208 5.22053 5.22649 5.27789 5.28118 5.28302 5.29722 5.30775 5.32469 5.33798 5.36592 5.37425 5.38439 5.40452 5.41083 5.41740 5.42461 5.44950 5.46124 5.47058 5.47905 5.48853 5.50336 5.53111 5.55015 5.55988 5.58927 5.59189 5.59824 5.60302 5.61093 5.64933 5.66446 5.69654 5.70944 5.72048 5.72697 5.75032 5.76570 5.80037 5.82350 5.84099 5.84906 5.89794 5.93525 5.95528 5.97292 6.12680 6.37874 6.44841 6.47636 6.51071 6.52089 6.58693 6.65618 6.65903 6.66122 6.66660 6.70264 6.71872 6.72873 6.74515 6.74995 6.77560 6.81911 6.87027 6.88277 6.92041 6.94301 6.95520 6.96211 6.98272 6.98750 6.99975 7.00318 7.01260 7.02105 7.04442 7.08705 7.09546 7.11684 7.15197 7.16538 7.23546 7.33507 7.36554 7.39021 7.41841 7.44940 7.66379 8.04515 8.07604 14.36677 14.37792 14.38237 14.38805 14.38928 14.39594 14.40130 14.40262 14.40726 14.41330 14.42087 14.42817 14.43780 14.44324 14.44751 14.45045 14.46811 14.50683 14.51744 14.54669 14.61567 14.65323 14.66972 14.67332 14.68068 14.68363 14.69733 14.85044 14.88607 14.98970 15.04094 15.04556 15.06820 15.07353 15.07466 16.01647 19.33635 19.34755 19.36734 19.37363 19.37775 19.39833 19.40613 19.44200 19.46521 19.46947 19.48971 19.52870 19.57324 19.62432 19.63161 49.98271 49.99693 50.02126 50.03192 50.04431 50.06783 50.21385 66.99679 67.06637 67.07397 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 -0.981084 0.651210 0.614310 0.305543 -0.719814 0.292048 -1.332362 0.745540 0.384410 0.590626 -0.837580 0.526653 -0.609498 0.293361 0.292545 -0.801869 0.514438 0.282670 -0.845535 0.542628 0.294081 1.234018 -0.459877 -0.481170 -0.495293 -0.00000 3.0986 2.1634 1.6821 4.1365 -43.6551 -77.9373 -68.1038 4.4631 -6.3293 -11.4027 19.5770 -14.7053 -4.8717 4.4631 -6.3293 -11.4027 -11.9638 -56.6695 -15.2162 31.1088 0.1279 48.4436 -11.0494 12.9310 -12.0339 16.6161 -986.3493 -1325.8406 -603.2129 116.3267 -25.2932 -61.0888 -12.4920 -9.3085 -82.1172 -422.4680 -330.1582 -272.4017 -69.2168 -47.3342 51.3738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF158 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1115486 RMSD=2.515e-09 Dipole=0.9676114,1.1721132,0.5817537 Quadrupole=6.6138807,-0.5434569,-6.0704238,8.4001463,-3.1242657,-12.5101929 PG=C01 [X(B1F3H14O7)] 0 0.8681720482 1.2048897785 1.3418680539 0 1.8150564431 0.9431123481 1.0443420936 0 0.59280169 2.0679174535 0.874911187 0 3.8154893479 1.2713216972 0.5819963803 0 2.8408855485 -0.4652605641 -1.8805070464 0 3.151599948 -1.3781739698 -1.9329910098 0 -0.8643124864 -0.4522243381 0.4786502681 0 0.2061211104 0.4852240456 1.0203935646 0 1.869327067 -0.5328785346 -1.8618872479 0 -1.3176302752 -0.9458851988 1.2010006318 0 3.223043711 0.5099164335 0.6284768842 0 3.1587811024 0.1600564131 -0.2941982888 0 -2.1319429056 -1.7735732957 2.5103445823 0 -3.0150399402 -2.0327312842 2.2161882657 0 -1.6795176577 -2.6083586112 2.6891758619 0 -0.0702709918 3.2981578399 0.1622145249 0 -0.9190244352 2.8700981477 -0.108806832 0 0.3927420518 3.502694183 -0.6604764582 0 -2.3088353113 1.8116634261 -0.2928054894 0 -1.8763951896 0.9592410119 -0.068538047 0 -2.5770722492 1.7241380558 -1.2158614194 0 -0.4925268224 -1.3045431627 -0.6329244894 0 0.0692121573 -0.4702177802 -1.6534746341 0 0.4819830905 -2.2679171832 -0.2656850047 0 -1.6136307165 -1.9807847138 -1.1708337786