Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF74 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:.6143,2.0386,.746;.9389,1.3968,1.4977;1.3701,2.1334,.0393;.6187,.3953,3.1658;1.536,.51,-2.7704;1.4482,-.3126,-2.2466;-1.3912,.8958,-.3569;-.1859,1.5972,.3013;.6282,.8106,-2.8838;-1.9684,1.4873,-.8495;1.3656,.4853,2.5631;1.4882,-.4197,2.1705;1.119,-1.7214,-1.1956;.1485,-1.6716,-1.1741;1.3166,-2.5511,-1.6444;2.44,2.2374,-.9674;2.3903,3.1134,-1.3662;2.1526,1.6075,-1.6809;1.672,-1.9411,1.51;.9106,-2.4305,1.8377;1.5128,-1.8651,.5471;-1.9999,-.386,-.0449;-3.3948,-.302,-.0185;-1.6475,-1.3588,-1.0283;-1.5198,-.8376,1.1879; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071883/Gau-37219.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071883/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF74 #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/ CONF74 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 12 19 14 15 21 24 17 18 20 21 23 24 25 1.0403 1.0391 1.0163 1.4656 1.4727 0.9639 0.9792 0.963 1.6648 1.7881 1.542 0.9621 1.4529 0.994 1.6688 0.972 0.9638 1.7925 1.8289 0.9638 0.9942 0.9625 0.9789 1.3977 1.4274 1.3979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 6 6 6 14 14 15 3 3 17 12 12 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 21 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 108.7074 107.0997 108.341 103.926 103.7062 102.7313 114.0637 129.5789 113.6392 106.6828 108.3588 104.9272 99.0026 111.5163 126.4552 105.0155 101.652 109.7954 108.0343 103.6396 105.3094 103.9906 107.4962 104.2232 111.6649 110.476 109.2962 107.4798 110.2156 107.6158 114.4546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 5 1 11 13 5 13 1 1 5 1 11 13 5 13 2 3 6 8 12 14 18 21 2 3 6 8 12 14 18 21 11 16 13 7 19 24 16 19 11 16 13 7 19 24 16 19 6 13 1 5 5 1 7 1 6 13 1 5 5 1 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.2757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8099 174.7054 180.0117 179.977 172.3194 174.0908 179.0874 181.321 180.1425 175.5912 178.6122 180.7854 179.774 178.5402 176.7757 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 9 9 9 18 18 18 6 6 9 9 8 8 8 10 10 10 2 2 4 4 6 6 14 14 15 15 6 15 21 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 14 15 21 14 15 21 3 17 3 17 23 24 25 23 24 25 20 21 20 21 12 20 12 20 12 20 22 22 22 14 14 14 159.9104 -0.0417 -83.322 116.7258 -177.1749 -64.9027 -60.2932 51.979 -149.5399 99.0739 94.795 -16.5912 2.1362 111.8984 -107.7351 107.7361 -142.5017 -2.1353 -56.8226 -169.2628 50.3643 -62.0759 135.3322 -105.108 13.1217 -24.6057 94.9541 -146.8162 -106.3094 3.6875 7.1293 117.1261 33.1523 142.1836 -76.5669 32.4644 173.0171 -77.9516 -81.9141 162.284 46.9104 60.3023 -177.6419 -58.9501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 795.0751244971 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= 1.93D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 100 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00118 0.00155 0.00241 0.00320 0.00336 0.00416 0.00589 0.00761 0.00920 0.01164 0.01268 0.01370 0.01480 0.01580 0.01840 0.02386 0.02655 0.02754 0.02922 0.03396 0.03561 0.03876 0.04000 0.04468 0.04846 0.05088 0.05264 0.05862 0.05918 0.06785 0.06852 0.06982 0.07291 0.07564 0.08048 0.08316 0.08907 0.09264 0.09450 0.09842 0.10301 0.10803 0.11721 0.12346 0.12534 0.14462 0.16938 0.18525 0.19484 0.22703 0.30344 0.38449 0.39210 0.40768 0.42105 0.44063 0.45948 0.47468 0.48338 0.50325 0.51349 0.53852 0.54672 0.54860 0.55042 0.55353 0.56343 0.57327 -5.35274148e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.94250 1.93896 1.93226 2.90207 2.89561 1.83579 1.85744 1.82496 3.26446 3.37866 2.91322 1.82326 2.73611 1.86889 3.28230 1.84426 1.82589 3.39928 3.35086 1.82515 1.87158 1.82410 1.85589 2.66876 2.71589 2.68549 1.91288 1.82325 1.88453 1.83208 1.76895 1.88230 1.96493 2.10845 1.96836 1.71210 1.83676 1.83795 1.82834 1.93358 2.10805 1.84286 1.79449 1.92916 1.94214 1.79186 1.85059 1.92933 1.79589 1.83631 1.96091 1.94653 1.89247 1.87460 1.90099 1.88662 2.15863 3.09246 3.09005 3.07193 3.19222 3.04618 3.04706 3.01421 3.02175 3.32796 3.10578 3.20715 3.06204 3.10135 3.15473 3.03555 3.11825 -2.18802 0.20152 -0.16379 2.22576 -2.37271 -0.50226 -0.38468 1.48577 -2.50996 1.80859 1.81341 -0.15123 -0.17570 1.82126 -2.17352 1.76791 -2.51831 -0.22990 -1.02868 -3.06124 0.86731 -1.16526 2.56193 -1.61538 0.45996 -1.32437 0.78150 2.85684 -2.84985 -0.89368 -1.06854 0.88764 1.31008 -2.96460 -0.68684 1.32166 -2.65167 -0.64316 -0.80831 -2.86696 1.38396 0.45632 2.61200 -1.62249 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00016 0.00026 -0.00001 0.00001 0.00001 0.00025 -0.00029 -0.00007 0.00000 0.00003 0.00006 -0.00045 0.00002 -0.00000 -0.00014 -0.00021 -0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00006 -0.00008 -0.00001 0.00023 -0.00016 0.00029 0.00000 -0.00000 -0.00005 -0.00014 -0.00006 0.00018 0.00032 -0.00031 0.00000 -0.00033 0.00011 -0.00000 0.00008 0.00000 0.00022 0.00034 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00006 -0.00002 -0.00015 0.00016 0.00023 0.00008 -0.00007 0.00009 -0.00005 -0.00016 -0.00004 -0.00013 -0.00010 0.00021 0.00003 0.00000 0.00033 0.00001 0.00034 -0.00021 -0.00033 -0.00028 -0.00039 -0.00037 -0.00040 -0.00040 -0.00043 -0.00050 -0.00027 -0.00001 -0.00059 -0.00036 -0.00010 0.00022 0.00021 0.00028 0.00027 -0.00029 -0.00029 -0.00032 0.00021 0.00021 0.00018 -0.00043 -0.00010 -0.00050 -0.00017 0.00007 0.00047 0.00025 0.00065 0.00037 0.00078 0.00035 -0.00005 -0.00001 -0.00018 -0.00021 -0.00018 -0.00003 -0.00001 -0.00000 0.00008 0.00002 0.00001 0.00000 -0.00000 -0.00014 -0.00002 -0.00002 -0.00000 -0.00004 0.00001 -0.00029 0.00002 -0.00000 -0.00005 -0.00015 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00004 -0.00004 0.00002 -0.00002 0.00003 0.00004 0.00015 -0.00010 -0.00003 -0.00002 -0.00006 -0.00004 -0.00011 0.00002 0.00004 0.00013 -0.00011 -0.00001 -0.00002 -0.00003 -0.00007 -0.00015 -0.00000 0.00020 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00014 0.00014 0.00006 -0.00009 0.00007 0.00012 -0.00006 -0.00007 0.00010 0.00005 0.00024 -0.00012 -0.00024 0.00004 0.00013 0.00001 0.00019 0.00007 0.00001 0.00001 0.00006 0.00006 0.00000 0.00013 -0.00000 0.00012 0.00001 0.00009 0.00002 0.00001 0.00009 0.00002 0.00017 0.00027 0.00025 0.00035 0.00001 -0.00001 0.00001 -0.00015 -0.00017 -0.00015 -0.00000 0.00002 -0.00008 -0.00007 -0.00013 0.00009 -0.00015 0.00008 -0.00012 0.00010 0.00001 -0.00013 -0.00013 0.00016 0.00016 0.00015 -0.00004 -0.00006 0.00000 0.00024 0.00028 -0.00000 0.00001 0.00000 0.00011 -0.00031 -0.00009 0.00000 -0.00001 0.00006 -0.00074 0.00003 -0.00000 -0.00019 -0.00036 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00005 -0.00005 0.00005 0.00005 -0.00004 0.00003 0.00039 -0.00026 0.00026 -0.00002 -0.00006 -0.00009 -0.00025 -0.00004 0.00022 0.00045 -0.00043 -0.00001 -0.00035 0.00009 -0.00007 -0.00008 -0.00000 0.00042 0.00030 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00007 0.00012 -0.00001 0.00022 0.00014 0.00015 0.00004 0.00003 -0.00012 -0.00007 0.00001 0.00011 -0.00021 -0.00003 0.00007 0.00013 0.00034 0.00020 0.00040 -0.00020 -0.00032 -0.00022 -0.00033 -0.00037 -0.00027 -0.00040 -0.00030 -0.00049 -0.00018 0.00001 -0.00058 -0.00027 -0.00008 0.00039 0.00048 0.00053 0.00062 -0.00028 -0.00030 -0.00031 0.00006 0.00004 0.00003 -0.00043 -0.00009 -0.00058 -0.00024 -0.00007 0.00056 0.00010 0.00073 0.00025 0.00088 0.00036 -0.00018 -0.00014 -0.00002 -0.00005 -0.00003 1.94246 1.93890 1.93226 2.90231 2.89589 1.83579 1.85745 1.82497 3.26457 3.37835 2.91313 1.82326 2.73610 1.86895 3.28156 1.84429 1.82588 3.39909 3.35049 1.82515 1.87157 1.82410 1.85591 2.66874 2.71593 2.68544 1.91292 1.82330 1.88449 1.83211 1.76934 1.88204 1.96520 2.10843 1.96830 1.71201 1.83651 1.83791 1.82856 1.93403 2.10762 1.84286 1.79414 1.92925 1.94207 1.79178 1.85058 1.92975 1.79619 1.83633 1.96089 1.94650 1.89250 1.87461 1.90101 1.88662 2.15859 3.09244 3.08997 3.07205 3.19221 3.04640 3.04720 3.01436 3.02179 3.32799 3.10566 3.20708 3.06205 3.10145 3.15451 3.03553 3.11833 -2.18789 0.20186 -0.16359 2.22616 -2.37291 -0.50257 -0.38489 1.48544 -2.51033 1.80832 1.81301 -0.15153 -0.17619 1.82108 -2.17351 1.76733 -2.51858 -0.22999 -1.02829 -3.06076 0.86783 -1.16464 2.56165 -1.61568 0.45965 -1.32431 0.78155 2.85687 -2.85028 -0.89377 -1.06912 0.88740 1.31002 -2.96403 -0.68675 1.32239 -2.65142 -0.64228 -0.80795 -2.86714 1.38382 0.45631 2.61195 -1.62252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000989 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.515352e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 12 19 14 15 21 24 17 18 20 21 23 24 25 1.0279 1.0261 1.0225 1.5357 1.5323 0.9715 0.9829 0.9657 1.7275 1.7879 1.5416 0.9648 1.4479 0.989 1.7369 0.9759 0.9662 1.7988 1.7732 0.9658 0.9904 0.9653 0.9821 1.4122 1.4372 1.4211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 6 6 6 14 14 15 3 3 17 12 12 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 21 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 109.5997 104.4646 107.9757 104.9706 101.3537 107.8478 112.5824 120.8053 112.7785 98.0962 105.2385 105.3068 104.7563 110.7857 120.7822 105.5884 102.8165 110.5329 111.2763 102.6661 106.0309 110.5423 102.8968 105.213 112.3516 111.5277 108.4307 107.4067 108.9187 108.0956 123.6803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 1 11 13 5 13 1 1 5 1 11 13 5 2 3 6 8 12 14 18 21 2 3 6 8 12 14 18 11 16 13 7 19 24 16 19 11 16 13 7 19 24 16 6 13 1 5 5 1 7 1 6 13 1 5 5 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0468 176.0087 182.9007 174.5335 174.5839 172.7015 173.1336 190.6783 177.9478 183.7561 175.4418 177.6941 180.7524 173.9244 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 9 9 9 18 18 18 6 6 9 9 8 8 8 10 10 10 2 2 4 4 6 6 14 14 15 15 6 15 21 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 14 15 21 14 15 21 3 17 3 17 23 24 25 23 24 25 20 21 20 21 12 20 12 20 12 20 22 22 22 14 14 -125.3643 11.5465 -9.3844 127.5264 -135.9461 -28.7772 -22.0403 85.1286 -143.8099 103.6245 103.9007 -8.6649 -10.0671 104.3503 -124.5336 101.2939 -144.2886 -13.1725 -58.939 -175.3964 49.693 -66.7644 146.7878 -92.5543 26.3538 -75.8809 44.7769 163.685 -163.2847 -51.204 -61.2227 50.8579 75.0622 -169.8588 -39.3532 75.7257 -151.9295 -36.8506 -46.3126 -164.265 79.2952 26.1455 149.6566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0243942716 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:.6143,2.0386,.746;.9389,1.3968,1.4977;1.3701,2.1334,.0393;.6187,.3953,3.1658;1.536,.51,-2.7704;1.4482,-.3126,-2.2466;-1.3912,.8958,-.3569;-.1859,1.5972,.3013;.6282,.8106,-2.8838;-1.9684,1.4873,-.8495;1.3656,.4852,2.5631;1.4882,-.4197,2.1705;1.119,-1.7214,-1.1956;.1485,-1.6716,-1.1741;1.3166,-2.5511,-1.6444;2.44,2.2374,-.9674;2.3903,3.1134,-1.3662;2.1526,1.6075,-1.6809;1.6719,-1.9411,1.51;.9106,-2.4305,1.8377;1.5128,-1.8651,.5471;-1.9999,-.386,-.0449;-3.3948,-.302,-.0185;-1.6475,-1.3588,-1.0283;-1.5198,-.8376,1.1879; 0.000000 1.040304 0.000000 1.039069 1.689761 0.000000 2.925043 1.971883 3.655231 0.000000 3.943563 4.399989 3.249236 6.007841 0.000000 3.896087 4.147448 3.348812 5.521211 0.979244 0.000000 2.558202 3.019939 3.051754 4.086570 3.813457 3.618453 0.000000 1.016341 1.654373 1.666503 3.209055 3.685459 3.579064 1.542038 0.000000 3.831967 4.431465 3.293140 6.063922 0.962975 1.529750 3.235819 3.380304 0.000000 3.085424 3.737639 3.514645 4.899849 4.114114 4.106649 0.962117 2.124488 3.367302 0.000000 2.505792 1.465635 3.014295 0.963908 5.336364 4.876178 4.036688 2.959682 5.506266 4.874961 0.000000 2.972483 2.013426 3.327742 1.552676 5.027883 4.418591 4.050815 3.219427 5.272521 4.970392 0.994016 0.000000 4.261672 4.124233 4.055505 4.873676 2.762821 1.788147 3.722084 3.867396 3.082531 4.466230 4.365567 3.627879 0.000000 4.203496 4.144692 4.176427 4.829939 3.038589 2.164751 3.103237 3.601961 3.052018 3.816463 4.483334 3.814262 0.971979 0.000000 5.222263 5.059737 4.978110 5.683864 3.268998 2.321729 4.568411 4.821998 3.648419 5.266040 5.188926 4.373308 0.963759 1.535891 0.000000 2.511677 3.006066 1.472741 4.877924 2.655520 3.020369 4.104907 2.985742 2.998444 4.473256 4.085229 4.220457 4.179567 4.535824 4.964815 0.000000 2.961562 3.640717 1.994153 5.573667 3.078833 3.660658 4.498433 3.422857 3.272743 4.680723 4.837002 5.079783 5.002013 5.287592 5.772005 0.963765 0.000000 2.905520 3.408913 1.961605 5.226189 1.664847 2.122076 3.849353 3.065547 2.098967 4.205681 4.459891 4.402735 3.519269 3.876297 4.241917 0.994177 1.556661 0.000000 4.188093 3.417470 4.342299 3.051168 4.934487 4.100536 4.573426 4.175267 5.288436 5.529311 2.662731 1.668771 2.770305 3.098078 3.232464 4.918078 5.859739 4.796441 0.000000 4.609999 3.842487 4.926887 3.135968 5.502060 4.632025 4.602029 4.448125 5.733873 5.555049 3.038914 2.118478 3.122031 3.198044 3.507731 5.656562 6.571821 5.498037 0.962540 0.000000 4.010704 3.445737 4.033146 3.573019 4.080229 3.196777 4.107696 3.864493 4.440014 5.030708 3.100045 2.173785 1.792460 2.204860 2.304738 4.470358 5.405210 4.175245 0.978922 1.532251 0.000000 3.652183 3.767629 4.208504 4.216236 4.553526 4.091755 1.452921 2.709951 4.049541 2.039039 4.345979 4.132346 3.582608 2.746601 4.271442 5.238899 5.767650 4.888139 4.280052 4.024333 3.857166 0.000000 4.704906 4.895572 5.351546 5.170614 5.704907 5.330983 2.358795 3.742543 5.062905 2.434524 5.472324 5.352569 4.875956 3.970737 5.468037 6.433814 6.851931 6.097822 5.540362 5.149078 5.181561 1.397688 0.000000 4.450376 4.545701 4.737157 5.079678 4.081962 3.487401 2.366315 3.555553 3.650795 2.869665 5.037586 4.576774 2.795179 1.828905 3.253778 5.444579 6.034746 4.864691 4.219117 3.988263 3.567350 1.427409 2.278058 0.000000 3.608577 3.336739 4.300847 3.163138 5.179074 4.569518 2.325415 2.914402 4.889758 3.123650 3.459262 3.191918 3.664103 3.009683 4.359280 5.457164 6.117380 5.262586 3.392478 2.977688 3.265482 1.397935 2.293054 2.280237 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:1.2308,.4621,-1.8575;1.1797,1.3843,-1.3788;2.0489,-.0607,-1.4873;.2813,3.1091,-1.0525;1.9344,-2.3598,.8059;1.4663,-1.7094,1.3687;-.8993,-.7999,-1.2139;.3871,-.049,-1.6126;1.238,-2.7342,.2562;-1.1318,-1.5217,-1.806;1.0759,2.6843,-.7099;.887,2.5267,.2532;.4818,-.4892,2.2285;-.3869,-.697,1.845;.3978,-.6991,3.1654;3.1961,-.8005,-.9345;3.5432,-1.3738,-1.627;2.7818,-1.4129,-.2699;.5489,2.2563,1.8648;-.3784,2.4993,1.952;.5585,1.2881,2.0092;-1.9935,-.3724,-.3589;-3.2366,-.678,-.92;-1.9224,-1.0266,.9078;-1.8914,1.003,-.1309; 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0.000000 1.027925 0.000000 1.026054 1.678396 0.000000 2.794344 1.929339 3.510150 0.000000 3.924044 4.402187 3.287172 5.470631 0.000000 3.827979 4.096249 3.327473 4.871465 0.982915 0.000000 2.561448 2.942080 3.069482 3.318532 3.679816 3.429085 0.000000 1.022510 1.620873 1.657069 2.797361 3.586311 3.436639 1.541608 0.000000 3.878301 4.482197 3.408938 5.515081 0.965728 1.545694 3.167448 3.350053 0.000000 3.085632 3.578093 3.314947 4.097938 3.033901 2.878836 0.964825 2.109452 2.385514 0.000000 2.553557 1.535707 3.109353 0.971459 5.371537 4.828500 3.781475 2.886922 5.546950 4.487010 0.000000 2.981623 2.033433 3.270093 1.558542 5.039776 4.395810 4.056220 3.259199 5.355582 4.605633 0.988975 0.000000 4.159266 3.992169 3.943985 4.061921 2.767926 1.787911 3.652610 3.772527 3.182505 3.416448 4.127378 3.487801 0.000000 4.009634 3.831652 4.024092 3.625396 3.169608 2.244541 3.022676 3.443711 3.307951 2.872181 3.912247 3.428832 0.975940 0.000000 5.124716 4.941999 4.882155 4.863460 3.258465 2.314368 4.446791 4.711736 3.700977 4.118977 4.962593 4.252451 0.966217 1.546878 0.000000 2.557140 3.063454 1.532292 4.780990 2.709467 3.012235 4.141475 3.002817 3.137901 4.064859 4.277982 4.152343 4.031241 4.429151 4.833855 0.000000 3.052846 3.716972 2.086809 5.546631 3.188857 3.707539 4.662506 3.524690 3.496090 4.546489 5.041735 5.017313 4.918715 5.292215 5.696792 0.965828 0.000000 2.916627 3.453962 1.998580 4.971587 1.727478 2.149148 3.836670 3.033803 2.222482 3.550541 4.617397 4.399389 3.456981 3.884391 4.191059 0.990397 1.562698 0.000000 4.109125 3.381678 4.012741 3.136449 4.740454 3.973336 4.906402 4.296004 5.298593 5.167510 2.722561 1.736919 2.776187 3.120689 3.276250 4.318673 5.264547 4.369165 0.000000 4.939106 4.145368 4.931515 3.491672 5.504094 4.663263 5.507316 5.056097 6.043417 5.788385 3.219468 2.263905 3.213077 3.470033 3.503509 5.278454 6.227217 5.287327 0.965271 0.000000 3.983662 3.432914 3.830630 3.294634 3.962586 3.118376 4.368131 3.973484 4.505851 4.487061 3.074824 2.177812 1.798822 2.228695 2.321329 4.056114 5.021513 3.892296 0.982096 1.547185 0.000000 3.495312 3.476393 4.130289 2.977283 4.628475 4.116977 1.447885 2.599829 4.213422 2.027061 3.731706 3.968032 3.711555 2.834822 4.367019 5.256308 5.903737 4.952849 4.820078 5.188934 4.314120 0.000000 4.689264 4.768936 5.359608 4.183855 5.608776 5.179039 2.376136 3.748426 5.026942 2.737335 5.017259 5.320993 4.866227 3.938015 5.381426 6.477548 7.036516 6.115216 6.174009 6.463124 5.641394 1.412248 0.000000 4.170356 3.999116 4.573669 3.310692 4.343296 3.608067 2.385170 3.367830 4.110986 2.531241 3.987625 3.870150 2.746271 1.773197 3.195651 5.419791 6.193936 4.972903 4.216116 4.438157 3.557933 1.437185 2.296584 0.000000 3.347385 3.007549 4.183711 1.953418 5.507017 4.953614 2.327431 2.754964 5.235070 3.172899 2.855980 3.317393 4.310174 3.521161 5.032685 5.517629 6.193372 5.453070 4.545153 4.841415 4.323100 1.421100 2.305510 2.313821 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:.7595,.1753,-2.0229;.6329,1.1203,-1.6387;1.6846,-.1821,-1.7598;-.7043,2.1759,-.7333;2.072,-2.3096,.716;1.6472,-1.6017,1.2494;-1.0704,-1.1219,-.786;.0549,-.3911,-1.5451;1.3389,-2.8285,.3611;-.7529,-1.9,-.312;.2013,2.4345,-.9717;.6971,2.467,-.1166;.9492,-.2016,2.1149;-.0012,-.2213,1.8939;.9961,-.3315,3.0712;3.024,-.7638,-1.2953;3.4313,-1.3013,-1.9867;2.7511,-1.3954,-.583;1.6447,2.3707,1.3359;1.3124,2.9888,1.9987;1.4247,1.4784,1.6824;-2.0662,-.3797,-.0418;-3.3293,-1.0111,-.0574;-1.6837,-.2173,1.334;-2.1896,.9121,-.621; 0.7416332 0.4880205 0.4534441 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= 337 336 336 337 337 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= 2.03D-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 1.82451866e+00 -9.76722326e-01 -1.43000197e-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 0.001129006 0.000433291 0.000277762 -0.000912697 0.001578587 -0.002034300 -0.002116415 -0.000117616 0.002346844 -0.001632149 0.000038103 0.002403288 0.002052031 0.000424540 -0.001706748 -0.000093177 -0.002764473 0.001428869 0.000880925 0.001526566 -0.000242069 -0.000498743 -0.000891602 0.000229367 -0.003018381 0.001272383 -0.001340090 -0.001107108 -0.000312837 -0.001062384 0.001985155 0.000008064 0.001784102 0.000327474 -0.000278909 -0.000255733 0.001860729 0.001262562 0.000654395 -0.003928841 0.000665759 0.000645241 0.001080654 -0.002319992 -0.001282200 0.002003519 -0.000203642 -0.000081724 0.000843828 0.002594079 -0.000839114 0.000187250 -0.000192449 -0.000407709 0.002967654 0.000061490 0.001042158 -0.002320069 -0.002306010 0.001731895 -0.000211385 0.000189458 -0.003264141 0.003693869 0.006460216 -0.002383401 -0.010617889 0.001430808 0.000355305 0.003676383 -0.006113059 -0.006369275 0.003768377 -0.002445320 0.008369665 0.010617889 0.002596059 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074137587508 -860.074138592021 -0.000001004513 -860.074138583043 0.000000008978 -860.074138608729 -0.000000025686 -860.074138608887 -0.000000000158 -860.074138608885 0.000000000002 -860.074138609 6 8.572848897520e+02 -3.635017045841e+03 1.119745795934e+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) PT44444.300S Tue Apr 25 12:05:49 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.738666 0.527724 0.524948 0.312207 -0.678561 0.386888 -0.915033 0.529150 0.304746 0.353803 -0.731977 0.452704 -0.673041 0.331221 0.339408 -0.783235 0.337888 0.470855 -0.701574 0.304124 0.404169 1.031099 -0.449983 -0.466311 -0.472551 -0.00000 -24.64638 -24.64451 -24.63642 -19.17258 -19.14083 -19.13553 -19.13048 -19.12787 -19.12711 -19.12501 -6.85553 -1.19701 -1.15584 -1.14983 -1.07784 -1.03331 -1.02698 -1.02052 -1.01108 -1.01002 -1.00536 -0.57897 -0.57768 -0.56619 -0.55199 -0.54403 -0.54030 -0.53427 -0.53365 -0.52303 -0.49984 -0.49557 -0.44334 -0.42928 -0.42653 -0.42115 -0.41568 -0.41042 -0.40430 -0.39939 -0.39287 -0.38697 -0.38279 -0.36937 -0.36359 -0.34090 -0.33511 -0.33152 -0.32702 -0.32572 -0.32351 -0.00784 0.02280 0.02407 0.03196 0.05734 0.06697 0.07466 0.08227 0.09781 0.11519 0.12153 0.12594 0.13073 0.14176 0.14409 0.14960 0.15266 0.16246 0.17125 0.17739 0.18822 0.19302 0.20016 0.20328 0.20700 0.21556 0.22542 0.22787 0.23053 0.23814 0.24157 0.24879 0.25222 0.26221 0.26496 0.26983 0.27438 0.28164 0.28878 0.29194 0.29746 0.30134 0.30445 0.30766 0.31407 0.32351 0.33142 0.34328 0.34966 0.35067 0.36176 0.37645 0.38224 0.39527 0.40826 0.41951 0.45884 0.46683 0.47104 0.48111 0.50245 0.51162 0.51902 0.52349 0.53665 0.54208 0.54504 0.56090 0.57084 0.58443 0.59507 0.60008 0.60910 0.62459 0.64207 0.64921 0.66863 0.67324 0.67884 0.76832 0.92919 0.94242 0.95484 0.96980 0.97797 0.98079 0.99250 1.00342 1.01009 1.01820 1.02928 1.03733 1.05498 1.06786 1.08318 1.09045 1.09223 1.10865 1.12417 1.12882 1.16259 1.16673 1.19325 1.20997 1.24359 1.26485 1.26777 1.27569 1.29155 1.30085 1.31602 1.32236 1.33112 1.33531 1.34408 1.35728 1.36910 1.37316 1.38560 1.39410 1.40300 1.40772 1.41468 1.42907 1.43600 1.44163 1.44802 1.45937 1.47505 1.48320 1.51216 1.54241 1.55400 1.59036 1.59742 1.60263 1.61298 1.62075 1.66802 1.67276 1.68282 1.68912 1.72144 1.73832 1.76310 1.78469 1.79941 1.85368 1.89088 1.93946 1.99870 2.01075 2.01489 2.04201 2.04535 2.05578 2.11186 2.13824 2.18050 2.21917 2.25118 2.26898 2.28707 2.29872 2.34063 2.35807 2.41782 2.46287 2.48070 2.48742 2.59132 2.60619 2.62397 2.63535 2.65222 2.70624 2.72826 2.74311 2.75369 2.76027 2.78991 2.81577 2.86301 2.89501 3.07310 3.08235 3.09384 3.10627 3.11891 3.12032 3.13247 3.14262 3.15070 3.16336 3.17182 3.19408 3.21228 3.26576 3.29294 3.30531 3.31996 3.32711 3.32953 3.33926 3.51087 3.52458 3.67550 3.68912 3.71754 3.72648 3.74505 3.78154 3.80009 3.80937 3.82348 3.82934 3.84411 3.85174 3.87969 3.88460 3.89875 3.90982 3.91588 3.92022 3.93182 3.93688 3.96200 3.96639 4.09546 4.21567 4.23395 4.36506 4.64440 4.65719 4.96524 4.99602 4.99867 5.00517 5.06260 5.09539 5.15453 5.28924 5.37990 5.40177 5.40409 5.42261 5.46102 5.54565 5.64320 5.65739 5.66691 5.67713 5.68926 5.73121 5.76299 6.30176 6.32830 6.33580 6.38435 6.42696 6.43978 6.46072 6.61353 6.64386 14.55142 49.86478 49.88419 49.89226 49.91811 49.92559 49.93845 49.95865 66.82851 66.83993 66.84518 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 -0.696160 0.494194 0.522114 0.331162 -0.677195 0.379478 -0.838668 0.515745 0.303643 0.324923 -0.748987 0.454852 -0.673108 0.352786 0.337630 -0.771163 0.342568 0.449336 -0.742403 0.326559 0.401124 1.056806 -0.447814 -0.497532 -0.499889 -0.00000 2.89388424e+00 -1.38536612e+00 1.31483473e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3555 -3.5212 3.3420 8.8132 -99.2785 -63.7655 -55.0200 -8.9560 -6.1466 12.3321 -26.5905 8.9225 17.6680 -8.9560 -6.1466 12.3321 54.9433 -21.3645 54.0028 -3.2632 0.6144 -27.4960 32.5159 0.2189 17.7811 22.2668 -1850.5954 -856.5352 -552.6230 -115.6316 -113.6002 0.4162 126.2974 9.8700 49.2049 -468.9130 -328.1936 -239.1842 56.9315 -36.6121 -19.4141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0741386 5.282E-9 1.264E-5 -21.357323,19.3268278,2.0304952,-1.7417376,1.7016,-5.4910675 C01 [X(B1F3H14O7)] 2.4958022 -0.2480573 -2.3941668 -0.000000296 -0.000005860 -0.000006389 -0.000012350 0.000005983 -0.000005672 -0.000015850 0.000002850 0.000012858 -0.000005015 -0.000004337 -0.000005310 0.000002227 -0.000003454 0.000019231 0.000010134 0.000017861 -0.000004641 0.000000008 -0.000013121 -0.000001720 -0.000011573 -0.000003989 0.000001957 0.000006747 0.000014004 -0.000000185 -0.000003896 -0.000003681 -0.000000349 -0.000007704 -0.000015224 0.000027288 0.000013153 -0.000005279 -0.000025703 0.000024622 0.000007678 -0.000028964 -0.000011923 -0.000008264 0.000010230 0.000008741 0.000000158 0.000008132 0.000012602 0.000012119 0.000004506 -0.000011881 0.000008693 0.000011779 -0.000013874 0.000008947 0.000001723 -0.000013568 0.000010723 0.000022049 0.000014421 -0.000003620 -0.000013462 0.000000681 0.000005197 0.000002721 -0.000015114 0.000020026 0.000022497 0.000011472 -0.000012780 -0.000007053 0.000023199 -0.000016007 -0.000018070 -0.000004963 -0.000018622 -0.000027452 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:.5773,2.0223,.7592;.7489,1.3292,1.4987;1.3859,2.0602,.1287;-.1655,-.0961,2.4231;1.3717,.544,-2.7879;1.2044,-.2607,-2.2489;-1.432,.9877,-.4463;-.2148,1.6449,.2341;.4972,.917,-2.9574;-1.3043,.8638,-1.3946;.7536,.1975,2.5367;1.3075,-.5184,2.1382;.9941,-1.6517,-1.1454;.0605,-1.6072,-.8646;1.0815,-2.486,-1.6249;2.5457,2.059,-.8728;2.7304,2.9501,-1.1962;2.1682,1.5617,-1.6416;2.3073,-1.6654,1.3005;2.2143,-2.5437,1.6899;1.8784,-1.7275,.4192;-2.1193,-.1239,.1768;-3.5046,-.1208,-.0976;-1.5953,-1.3853,-.2702;-1.9278,-.0396,1.5824; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF74 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:.5773,2.0223,.7592;.7489,1.3292,1.4987;1.3859,2.0602,.1287;-.1655,-.0961,2.4231;1.3717,.544,-2.7879;1.2044,-.2607,-2.2489;-1.432,.9877,-.4463;-.2148,1.6449,.2341;.4972,.917,-2.9574;-1.3043,.8638,-1.3946;.7536,.1975,2.5367;1.3075,-.5184,2.1382;.9941,-1.6517,-1.1454;.0605,-1.6072,-.8646;1.0815,-2.486,-1.6249;2.5457,2.059,-.8728;2.7304,2.9501,-1.1962;2.1682,1.5617,-1.6416;2.3073,-1.6654,1.3005;2.2143,-2.5437,1.6899;1.8784,-1.7275,.4192;-2.1193,-.1239,.1768;-3.5046,-.1208,-.0976;-1.5953,-1.3853,-.2702;-1.9278,-.0396,1.5824; Optimization 7H2O-BF3/ CONF74 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/CONF74/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 13 8 10 22 12 19 14 15 21 24 17 18 20 21 23 24 25 1.0279 1.0261 1.0225 1.5357 1.5323 0.9715 0.9829 0.9657 1.7275 1.7879 1.5416 0.9648 1.4479 0.989 1.7369 0.9759 0.9662 1.7988 1.7732 0.9658 0.9904 0.9653 0.9821 1.4122 1.4372 1.4211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 6 6 6 14 14 15 3 3 17 12 12 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 21 15 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 109.5997 104.4646 107.9757 104.9706 101.3537 107.8478 112.5824 120.8053 112.7785 98.0962 105.2385 105.3068 104.7563 110.7857 120.7822 105.5884 102.8165 110.5329 111.2763 102.6661 106.0309 110.5423 102.8968 105.213 112.3516 111.5277 108.4307 107.4067 108.9187 108.0956 123.6803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 5 1 11 13 5 13 1 1 5 1 11 13 5 13 2 3 6 8 12 14 18 21 2 3 6 8 12 14 18 21 11 16 13 7 19 24 16 19 11 16 13 7 19 24 16 19 6 13 1 5 5 1 7 1 6 13 1 5 5 1 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0468 176.0087 182.9007 174.5335 174.5839 172.7015 173.1336 190.6783 177.9478 183.7561 175.4418 177.6941 180.7524 173.9244 178.6628 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 9 9 9 18 18 18 6 6 9 9 8 8 8 10 10 10 2 2 4 4 6 6 14 14 15 15 6 15 21 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 14 15 21 14 15 21 3 17 3 17 23 24 25 23 24 25 20 21 20 21 12 20 12 20 12 20 22 22 22 14 14 14 -125.3643 11.5465 -9.3844 127.5264 -135.9461 -28.7772 -22.0403 85.1286 -143.8099 103.6245 103.9007 -8.6649 -10.0671 104.3503 -124.5336 101.2939 -144.2886 -13.1725 -58.939 -175.3964 49.693 -66.7644 146.7878 -92.5543 26.3538 -75.8809 44.7769 163.685 -163.2847 -51.204 -61.2227 50.8579 75.0622 -169.8588 -39.3532 75.7257 -151.9295 -36.8506 -46.3126 -164.265 79.2952 26.1455 149.6566 -92.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00031 0.00072 0.00086 0.00191 0.00239 0.00274 0.00322 0.00385 0.00411 0.00545 0.00551 0.00659 0.00693 0.00782 0.01005 0.01084 0.01168 0.01326 0.01373 0.01412 0.01425 0.01523 0.01590 0.01662 0.01757 0.01909 0.02024 0.02135 0.02246 0.02405 0.02505 0.02791 0.02836 0.03176 0.03380 0.03547 0.04552 0.04837 0.05666 0.05877 0.06243 0.06583 0.06893 0.07264 0.07595 0.08114 0.09099 0.13199 0.14171 0.16015 0.18658 0.23069 0.24491 0.29859 0.33981 0.34327 0.36624 0.38051 0.42647 0.43514 0.45514 0.46187 0.48375 0.49566 0.52407 0.52467 0.52568 0.52617 0.53177 Angle between quadratic step and forces= 74.50 degrees. 1 2 3 0.00177849 0.00000402 0.00000000 0.00000386 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.94250 1.93896 1.93226 2.90207 2.89561 1.83579 1.85744 1.82496 3.26446 3.37866 2.91322 1.82326 2.73611 1.86889 3.28230 1.84426 1.82589 3.39928 3.35086 1.82515 1.87158 1.82410 1.85589 2.66876 2.71589 2.68549 1.91288 1.82325 1.88453 1.83208 1.76895 1.88230 1.96493 2.10845 1.96836 1.71210 1.83676 1.83795 1.82834 1.93358 2.10805 1.84286 1.79449 1.92916 1.94214 1.79186 1.85059 1.92933 1.79589 1.83631 1.96091 1.94653 1.89247 1.87460 1.90099 1.88662 2.15863 3.09246 3.09005 3.07193 3.19222 3.04618 3.04706 3.01421 3.02175 3.32796 3.10578 3.20715 3.06204 3.10135 3.15473 3.03555 3.11825 -2.18802 0.20152 -0.16379 2.22576 -2.37271 -0.50226 -0.38468 1.48577 -2.50996 1.80859 1.81341 -0.15123 -0.17570 1.82126 -2.17352 1.76791 -2.51831 -0.22990 -1.02868 -3.06124 0.86731 -1.16526 2.56193 -1.61538 0.45996 -1.32437 0.78150 2.85684 -2.84985 -0.89368 -1.06854 0.88764 1.31008 -2.96460 -0.68684 1.32166 -2.65167 -0.64316 -0.80831 -2.86696 1.38396 0.45632 2.61200 -1.62249 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00001 -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 -0.00013 -0.00005 0.00009 0.00075 0.00028 -0.00001 -0.00003 -0.00000 -0.00055 -0.00015 -0.00043 -0.00000 -0.00002 0.00007 -0.00117 0.00006 -0.00001 -0.00019 -0.00067 -0.00000 0.00005 -0.00002 0.00001 -0.00006 0.00015 -0.00015 -0.00006 0.00010 0.00015 0.00012 0.00084 -0.00025 0.00027 0.00014 -0.00002 -0.00032 -0.00092 0.00002 0.00060 0.00229 -0.00235 -0.00000 0.00023 -0.00060 -0.00036 -0.00054 -0.00004 0.00355 0.00060 0.00010 0.00000 -0.00011 0.00008 -0.00002 0.00006 -0.00002 0.00014 -0.00042 0.00006 -0.00016 0.00020 -0.00047 0.00006 0.00022 0.00006 -0.00027 -0.00009 0.00027 0.00016 -0.00086 -0.00139 0.00020 0.00026 -0.00088 -0.00028 -0.00077 -0.00017 0.00029 0.00007 0.00041 0.00018 -0.00028 0.00020 -0.00048 0.00001 -0.00067 0.00083 -0.00007 -0.00063 0.00087 -0.00003 0.00008 0.00076 0.00050 0.00119 -0.00043 -0.00053 -0.00056 0.00019 0.00010 0.00006 -0.00427 -0.00227 -0.00496 -0.00297 0.00231 0.00672 0.00249 0.00690 0.00259 0.00700 -0.00031 -0.00280 -0.00256 0.00131 0.00123 0.00128 -0.00013 -0.00005 0.00009 0.00075 0.00028 -0.00001 -0.00003 -0.00000 -0.00055 -0.00015 -0.00043 -0.00000 -0.00002 0.00007 -0.00117 0.00006 -0.00001 -0.00019 -0.00067 -0.00000 0.00005 -0.00002 0.00001 -0.00006 0.00015 -0.00015 -0.00006 0.00010 0.00015 0.00012 0.00084 -0.00025 0.00027 0.00014 -0.00002 -0.00032 -0.00092 0.00002 0.00060 0.00229 -0.00235 -0.00001 0.00023 -0.00060 -0.00036 -0.00054 -0.00004 0.00355 0.00060 0.00009 0.00000 -0.00011 0.00008 -0.00002 0.00006 -0.00002 0.00014 -0.00042 0.00006 -0.00016 0.00020 -0.00047 0.00006 0.00022 0.00006 -0.00027 -0.00009 0.00027 0.00016 -0.00086 -0.00139 0.00020 0.00026 -0.00088 -0.00028 -0.00077 -0.00017 0.00029 0.00006 0.00041 0.00018 -0.00028 0.00020 -0.00048 0.00001 -0.00067 0.00083 -0.00007 -0.00063 0.00087 -0.00003 0.00008 0.00076 0.00050 0.00119 -0.00043 -0.00052 -0.00056 0.00019 0.00010 0.00006 -0.00427 -0.00227 -0.00496 -0.00297 0.00231 0.00672 0.00249 0.00690 0.00259 0.00700 -0.00031 -0.00280 -0.00256 0.00131 0.00123 0.00128 1.94236 1.93891 1.93235 2.90281 2.89589 1.83578 1.85741 1.82496 3.26391 3.37852 2.91279 1.82325 2.73608 1.86896 3.28113 1.84432 1.82588 3.39909 3.35019 1.82515 1.87163 1.82408 1.85590 2.66870 2.71604 2.68534 1.91281 1.82336 1.88468 1.83220 1.76979 1.88204 1.96520 2.10859 1.96834 1.71178 1.83583 1.83797 1.82895 1.93587 2.10570 1.84286 1.79472 1.92856 1.94178 1.79133 1.85054 1.93287 1.79649 1.83641 1.96091 1.94642 1.89256 1.87459 1.90105 1.88660 2.15877 3.09205 3.09010 3.07177 3.19242 3.04571 3.04713 3.01443 3.02181 3.32769 3.10569 3.20742 3.06219 3.10049 3.15334 3.03575 3.11851 -2.18890 0.20125 -0.16456 2.22559 -2.37241 -0.50219 -0.38427 1.48596 -2.51024 1.80879 1.81293 -0.15122 -0.17638 1.82209 -2.17360 1.76728 -2.51744 -0.22994 -1.02860 -3.06048 0.86781 -1.16407 2.56150 -1.61590 0.45940 -1.32418 0.78160 2.85690 -2.85412 -0.89595 -1.07350 0.88467 1.31240 -2.95787 -0.68435 1.32857 -2.64908 -0.63617 -0.80861 -2.86977 1.38140 0.45763 2.61323 -1.62121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.012830 0.001779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303469e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.9265137974 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) -0.0252876195 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.027925 0.000000 1.026054 1.678396 0.000000 2.794344 1.929339 3.510150 0.000000 3.924044 4.402187 3.287172 5.470631 0.000000 3.827979 4.096249 3.327473 4.871465 0.982915 0.000000 2.561448 2.942080 3.069482 3.318532 3.679816 3.429085 0.000000 1.022510 1.620873 1.657069 2.797361 3.586311 3.436639 1.541608 0.000000 3.878301 4.482197 3.408938 5.515081 0.965728 1.545694 3.167448 3.350053 0.000000 3.085632 3.578093 3.314947 4.097938 3.033901 2.878836 0.964825 2.109452 2.385514 0.000000 2.553557 1.535707 3.109353 0.971459 5.371537 4.828500 3.781475 2.886922 5.546950 4.487010 0.000000 2.981623 2.033433 3.270093 1.558542 5.039776 4.395810 4.056220 3.259199 5.355582 4.605633 0.988975 0.000000 4.159266 3.992169 3.943985 4.061921 2.767926 1.787911 3.652610 3.772527 3.182505 3.416448 4.127378 3.487801 0.000000 4.009634 3.831652 4.024092 3.625396 3.169608 2.244541 3.022676 3.443711 3.307951 2.872181 3.912247 3.428832 0.975940 0.000000 5.124716 4.941999 4.882155 4.863460 3.258465 2.314368 4.446791 4.711736 3.700977 4.118977 4.962593 4.252451 0.966217 1.546878 0.000000 2.557140 3.063454 1.532292 4.780990 2.709467 3.012235 4.141475 3.002817 3.137901 4.064859 4.277982 4.152343 4.031241 4.429151 4.833855 0.000000 3.052846 3.716972 2.086809 5.546631 3.188857 3.707539 4.662506 3.524690 3.496090 4.546489 5.041735 5.017313 4.918715 5.292215 5.696792 0.965828 0.000000 2.916627 3.453962 1.998580 4.971587 1.727478 2.149148 3.836670 3.033803 2.222482 3.550541 4.617397 4.399389 3.456981 3.884391 4.191059 0.990397 1.562698 0.000000 4.109125 3.381678 4.012741 3.136449 4.740454 3.973336 4.906402 4.296004 5.298593 5.167510 2.722561 1.736919 2.776187 3.120689 3.276250 4.318673 5.264547 4.369165 0.000000 4.939106 4.145368 4.931515 3.491672 5.504094 4.663263 5.507316 5.056097 6.043417 5.788385 3.219468 2.263905 3.213077 3.470033 3.503509 5.278454 6.227217 5.287327 0.965271 0.000000 3.983662 3.432914 3.830630 3.294634 3.962586 3.118376 4.368131 3.973484 4.505851 4.487061 3.074824 2.177812 1.798822 2.228695 2.321329 4.056114 5.021513 3.892296 0.982096 1.547185 0.000000 3.495312 3.476393 4.130289 2.977283 4.628475 4.116977 1.447885 2.599829 4.213422 2.027061 3.731706 3.968032 3.711555 2.834822 4.367019 5.256308 5.903737 4.952849 4.820078 5.188934 4.314120 0.000000 4.689264 4.768936 5.359608 4.183855 5.608776 5.179039 2.376136 3.748426 5.026942 2.737335 5.017259 5.320993 4.866227 3.938015 5.381426 6.477548 7.036516 6.115216 6.174009 6.463124 5.641394 1.412248 0.000000 4.170356 3.999116 4.573669 3.310692 4.343296 3.608067 2.385170 3.367830 4.110986 2.531241 3.987625 3.870150 2.746271 1.773197 3.195651 5.419791 6.193936 4.972903 4.216116 4.438157 3.557933 1.437185 2.296584 0.000000 3.347385 3.007549 4.183711 1.953418 5.507017 4.953614 2.327431 2.754964 5.235070 3.172899 2.855980 3.317393 4.310174 3.521161 5.032685 5.517629 6.193372 5.453070 4.545153 4.841415 4.323100 1.421100 2.305510 2.313821 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:.7595,.1753,-2.0229;.6329,1.1203,-1.6387;1.6846,-.1821,-1.7598;-.7043,2.1759,-.7333;2.072,-2.3096,.716;1.6472,-1.6017,1.2494;-1.0704,-1.1219,-.786;.0549,-.3911,-1.5451;1.3389,-2.8285,.3611;-.7529,-1.9,-.312;.2013,2.4345,-.9717;.6971,2.467,-.1166;.9492,-.2016,2.1149;-.0012,-.2213,1.8939;.9961,-.3315,3.0712;3.024,-.7638,-1.2953;3.4313,-1.3013,-1.9867;2.7511,-1.3954,-.583;1.6447,2.3707,1.3359;1.3124,2.9888,1.9987;1.4247,1.4784,1.6824;-2.0662,-.3797,-.0418;-3.3293,-1.0111,-.0574;-1.6837,-.2173,1.334;-2.1896,.9121,-.621; 0.7416332 0.4880205 0.4534441 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= 2.03D-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 -860.074138608897 -860.074138609 1 8.572848955910e+02 -3.635017071674e+03 1.119745815928e+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= 3.50D+01 1.28D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.63D+00 1.70D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.04D-02 2.26D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.28D-04 9.08D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.59D-07 3.81D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.67D-10 1.43D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.23D-13 4.21D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.78D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.597 -0.036 95.353 -0.374 -0.248 91.265 88.835 0.071 89.525 -0.457 -0.212 86.428 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4358.300S Tue Apr 25 12:14:57 2023 -24.64638 -24.64451 -24.63642 -19.17258 -19.14083 -19.13553 -19.13048 -19.12787 -19.12711 -19.12501 -6.85553 -1.19701 -1.15584 -1.14984 -1.07784 -1.03331 -1.02698 -1.02052 -1.01108 -1.01002 -1.00536 -0.57897 -0.57768 -0.56619 -0.55199 -0.54403 -0.54030 -0.53427 -0.53365 -0.52303 -0.49984 -0.49557 -0.44334 -0.42928 -0.42653 -0.42115 -0.41568 -0.41042 -0.40430 -0.39939 -0.39287 -0.38697 -0.38279 -0.36937 -0.36359 -0.34090 -0.33511 -0.33152 -0.32702 -0.32572 -0.32351 -0.00784 0.02280 0.02407 0.03196 0.05734 0.06697 0.07466 0.08227 0.09781 0.11519 0.12153 0.12594 0.13073 0.14176 0.14409 0.14960 0.15266 0.16246 0.17125 0.17739 0.18822 0.19302 0.20016 0.20328 0.20700 0.21556 0.22542 0.22787 0.23053 0.23814 0.24157 0.24879 0.25222 0.26221 0.26496 0.26983 0.27438 0.28164 0.28878 0.29194 0.29746 0.30134 0.30445 0.30766 0.31407 0.32351 0.33142 0.34328 0.34966 0.35067 0.36176 0.37645 0.38224 0.39527 0.40826 0.41951 0.45884 0.46683 0.47104 0.48111 0.50245 0.51162 0.51902 0.52349 0.53665 0.54208 0.54504 0.56090 0.57084 0.58443 0.59507 0.60008 0.60910 0.62459 0.64207 0.64921 0.66863 0.67324 0.67884 0.76832 0.92919 0.94242 0.95484 0.96980 0.97797 0.98079 0.99250 1.00342 1.01009 1.01820 1.02928 1.03733 1.05498 1.06786 1.08318 1.09045 1.09223 1.10865 1.12417 1.12882 1.16259 1.16673 1.19325 1.20997 1.24359 1.26485 1.26777 1.27569 1.29155 1.30085 1.31602 1.32236 1.33112 1.33531 1.34408 1.35728 1.36910 1.37316 1.38560 1.39410 1.40300 1.40772 1.41468 1.42907 1.43600 1.44163 1.44802 1.45937 1.47505 1.48320 1.51216 1.54241 1.55400 1.59036 1.59742 1.60263 1.61298 1.62075 1.66802 1.67276 1.68282 1.68912 1.72144 1.73832 1.76310 1.78469 1.79941 1.85368 1.89088 1.93946 1.99870 2.01075 2.01489 2.04201 2.04535 2.05578 2.11186 2.13824 2.18050 2.21917 2.25118 2.26898 2.28707 2.29872 2.34063 2.35807 2.41782 2.46287 2.48070 2.48742 2.59132 2.60619 2.62397 2.63535 2.65222 2.70624 2.72826 2.74311 2.75369 2.76027 2.78991 2.81577 2.86301 2.89501 3.07310 3.08235 3.09384 3.10627 3.11891 3.12032 3.13247 3.14262 3.15070 3.16336 3.17182 3.19408 3.21228 3.26576 3.29294 3.30531 3.31996 3.32711 3.32953 3.33926 3.51087 3.52458 3.67550 3.68912 3.71754 3.72648 3.74505 3.78154 3.80009 3.80937 3.82348 3.82934 3.84411 3.85174 3.87969 3.88460 3.89875 3.90982 3.91588 3.92022 3.93182 3.93688 3.96200 3.96639 4.09546 4.21567 4.23395 4.36506 4.64440 4.65719 4.96524 4.99602 4.99867 5.00517 5.06260 5.09539 5.15453 5.28924 5.37990 5.40177 5.40409 5.42261 5.46102 5.54565 5.64320 5.65739 5.66691 5.67713 5.68926 5.73121 5.76299 6.30176 6.32830 6.33580 6.38435 6.42696 6.43978 6.46072 6.61353 6.64386 14.55142 49.86478 49.88419 49.89226 49.91811 49.92559 49.93845 49.95865 66.82851 66.83993 66.84518 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 -0.696160 0.494194 0.522114 0.331162 -0.677195 0.379478 -0.838668 0.515745 0.303643 0.324923 -0.748987 0.454852 -0.673108 0.352786 0.337630 -0.771163 0.342568 0.449337 -0.742403 0.326559 0.401124 1.056807 -0.447814 -0.497532 -0.499889 -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 0.835893 0.005926 -0.513744 0.037027 0.017307 0.020741 -0.014720 1.056807 -0.447814 -0.497532 -0.499889 -0.00000 2.89388419e+00 -1.38536641e+00 1.31483507e+00 9.45968437e+01 -3.57813368e-02 9.53528494e+01 -3.73654443e-01 -2.47781925e-01 9.12649653e+01 -10.8053 0.0010 0.0012 0.0013 12.2966 19.4600 28.1373 40.1439 47.2400 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 26.2803 39.9128 46.8617 54.6820 67.5997 72.5250 91.9914 104.4653 112.5514 128.6279 160.5619 204.9908 208.9099 227.8270 239.2431 240.4286 250.2781 261.1598 297.0625 310.3113 323.9761 345.2360 358.0567 363.5661 376.8343 410.6159 435.4780 461.8217 480.7242 492.6973 504.4976 514.0458 519.2312 586.8520 603.3871 718.6926 736.5757 744.4314 766.1544 823.2348 887.3788 894.5121 936.1944 964.3644 1006.6254 1018.6044 1157.6416 1330.9521 1604.4977 1615.8276 1619.1986 1636.9647 1644.8063 1699.6697 1776.3273 2527.2103 2589.9046 2793.3913 3286.0184 3314.1802 3435.8116 3465.3175 3612.6074 3711.0728 3820.4627 3822.3468 3824.7266 3827.4677 3838.6598 5.2182 10.3149 6.6240 6.2316 6.0833 7.3635 6.5167 6.7327 6.7619 6.2282 6.2845 4.1208 5.6878 5.6591 1.4154 5.2081 3.5681 1.2781 4.3045 4.2901 1.1379 2.6198 1.5256 1.7762 1.6531 1.3033 1.0894 1.1009 1.4194 2.4457 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0.082495 0.189953 25 0.119370e+01 0.076897 0.177062 26 0.115991e+01 0.064423 0.148340 27 0.113931e+01 0.056642 0.130423 28 0.112067e+01 0.049479 0.113929 29 0.110901e+01 0.044934 0.103464 30 0.110226e+01 0.042284 0.097362 31 0.109606e+01 0.039833 0.091718 32 0.109134e+01 0.037958 0.087402 33 0.108888e+01 0.036979 0.085147 34 0.106258e+01 0.026363 0.060703 35 0.105751e+01 0.024283 0.055915 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.214236e+07 6.330893 14.577419 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3555 -3.5213 3.3420 8.8132 -99.2785 -63.7655 -55.0200 -8.9560 -6.1466 12.3321 -26.5905 8.9225 17.6680 -8.9560 -6.1466 12.3321 54.9433 -21.3645 54.0027 -3.2632 0.6144 -27.4960 32.5159 0.2189 17.7811 22.2668 -1850.5953 -856.5351 -552.6230 -115.6317 -113.6002 0.4162 126.2974 9.8700 49.2049 -468.9129 -328.1935 -239.1842 56.9315 -36.6121 -19.4141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0741386 1.122E-9 1.264E-5 0.1853862 0.2059538 -859.8681848 -859.8672406 -859.9380152 -21.3573238,19.3268288,2.030495,-1.7417375,1.7015999,-5.4910686 C01 [X(B1F3H14O7)] 2.4958021 -0.2480576 -2.3941671 -1.3589877 -0.2035428 0.0625917 -0.2134481 -0.9759474 0.278045 0.0323826 0.2790068 -1.3234174 0.340986 -0.0640051 0.0746703 -0.0562249 1.01293 -0.6236889 0.0690106 -0.6313866 1.0542194 1.1153562 0.1221595 -0.662925 0.099082 0.3982609 -0.0685401 -0.6433531 -0.0818496 0.9053227 0.5886277 0.0042738 0.1006292 -0.0361365 0.3461779 -0.0343531 0.045567 -0.0334505 0.4656178 -0.6772131 -0.1147597 -0.1148736 -0.080751 -1.1265281 -0.0226416 -0.0986559 -0.0177442 -1.0790494 0.3367532 0.0134726 -0.0254685 0.0441291 0.8241104 -0.2827424 -0.0406358 -0.2759296 0.6085405 -1.3100541 -0.3506698 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-0.000003456 0.000019238 0.000010135 0.000017868 -0.000004646 0.000000011 -0.000013108 -0.000001712 -0.000011583 -0.000003997 0.000001951 0.000006749 0.000014003 -0.000000185 -0.000003893 -0.000003682 -0.000000358 -0.000007694 -0.000015186 0.000027328 0.000013182 -0.000005315 -0.000025732 0.000024630 0.000007684 -0.000028962 -0.000011933 -0.000008262 0.000010234 0.000008742 0.000000150 0.000008127 0.000012615 0.000012104 0.000004532 -0.000011880 0.000008720 0.000011772 -0.000013892 0.000008930 0.000001703 -0.000013578 0.000010718 0.000022050 0.000014424 -0.000003609 -0.000013468 0.000000683 0.000005195 0.000002730 -0.000015105 0.000019994 0.000022469 0.000011461 -0.000012779 -0.000007052 0.000023195 -0.000015988 -0.000018065 -0.000004956 -0.000018620 -0.000027426 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:.5773,2.0223,.7592;.7489,1.3292,1.4987;1.3859,2.0602,.1287;-.1655,-.0961,2.4231;1.3717,.544,-2.7879;1.2044,-.2607,-2.2489;-1.432,.9877,-.4463;-.2148,1.6449,.2341;.4972,.917,-2.9574;-1.3043,.8638,-1.3946;.7536,.1975,2.5367;1.3075,-.5184,2.1382;.9941,-1.6517,-1.1454;.0605,-1.6072,-.8646;1.0815,-2.486,-1.6249;2.5457,2.059,-.8728;2.7304,2.9501,-1.1962;2.1682,1.5617,-1.6416;2.3073,-1.6654,1.3005;2.2143,-2.5437,1.6899;1.8784,-1.7275,.4192;-2.1193,-.1239,.1768;-3.5046,-.1208,-.0976;-1.5953,-1.3853,-.2702;-1.9278,-.0396,1.5824; 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:.5773,2.0223,.7592;.7489,1.3292,1.4987;1.3859,2.0602,.1287;-.1655,-.0961,2.4231;1.3717,.544,-2.7879;1.2044,-.2607,-2.2489;-1.432,.9877,-.4463;-.2148,1.6449,.2341;.4972,.917,-2.9574;-1.3043,.8638,-1.3946;.7536,.1975,2.5367;1.3075,-.5184,2.1382;.9941,-1.6517,-1.1454;.0605,-1.6072,-.8646;1.0815,-2.486,-1.6249;2.5457,2.059,-.8728;2.7304,2.9501,-1.1962;2.1682,1.5617,-1.6416;2.3073,-1.6654,1.3005;2.2143,-2.5437,1.6899;1.8784,-1.7275,.4192;-2.1193,-.1239,.1768;-3.5046,-.1208,-.0976;-1.5953,-1.3853,-.2702;-1.9278,-.0396,1.5824; 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/ CONF74 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 51 797.9265137974 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) -0.0252876195 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027925 0.000000 1.026054 1.678396 0.000000 2.794344 1.929339 3.510150 0.000000 3.924044 4.402187 3.287172 5.470631 0.000000 3.827979 4.096249 3.327473 4.871465 0.982915 0.000000 2.561448 2.942080 3.069482 3.318532 3.679816 3.429085 0.000000 1.022510 1.620873 1.657069 2.797361 3.586311 3.436639 1.541608 0.000000 3.878301 4.482197 3.408938 5.515081 0.965728 1.545694 3.167448 3.350053 0.000000 3.085632 3.578093 3.314947 4.097938 3.033901 2.878836 0.964825 2.109452 2.385514 0.000000 2.553557 1.535707 3.109353 0.971459 5.371537 4.828500 3.781475 2.886922 5.546950 4.487010 0.000000 2.981623 2.033433 3.270093 1.558542 5.039776 4.395810 4.056220 3.259199 5.355582 4.605633 0.988975 0.000000 4.159266 3.992169 3.943985 4.061921 2.767926 1.787911 3.652610 3.772527 3.182505 3.416448 4.127378 3.487801 0.000000 4.009634 3.831652 4.024092 3.625396 3.169608 2.244541 3.022676 3.443711 3.307951 2.872181 3.912247 3.428832 0.975940 0.000000 5.124716 4.941999 4.882155 4.863460 3.258465 2.314368 4.446791 4.711736 3.700977 4.118977 4.962593 4.252451 0.966217 1.546878 0.000000 2.557140 3.063454 1.532292 4.780990 2.709467 3.012235 4.141475 3.002817 3.137901 4.064859 4.277982 4.152343 4.031241 4.429151 4.833855 0.000000 3.052846 3.716972 2.086809 5.546631 3.188857 3.707539 4.662506 3.524690 3.496090 4.546489 5.041735 5.017313 4.918715 5.292215 5.696792 0.965828 0.000000 2.916627 3.453962 1.998580 4.971587 1.727478 2.149148 3.836670 3.033803 2.222482 3.550541 4.617397 4.399389 3.456981 3.884391 4.191059 0.990397 1.562698 0.000000 4.109125 3.381678 4.012741 3.136449 4.740454 3.973336 4.906402 4.296004 5.298593 5.167510 2.722561 1.736919 2.776187 3.120689 3.276250 4.318673 5.264547 4.369165 0.000000 4.939106 4.145368 4.931515 3.491672 5.504094 4.663263 5.507316 5.056097 6.043417 5.788385 3.219468 2.263905 3.213077 3.470033 3.503509 5.278454 6.227217 5.287327 0.965271 0.000000 3.983662 3.432914 3.830630 3.294634 3.962586 3.118376 4.368131 3.973484 4.505851 4.487061 3.074824 2.177812 1.798822 2.228695 2.321329 4.056114 5.021513 3.892296 0.982096 1.547185 0.000000 3.495312 3.476393 4.130289 2.977283 4.628475 4.116977 1.447885 2.599829 4.213422 2.027061 3.731706 3.968032 3.711555 2.834822 4.367019 5.256308 5.903737 4.952849 4.820078 5.188934 4.314120 0.000000 4.689264 4.768936 5.359608 4.183855 5.608776 5.179039 2.376136 3.748426 5.026942 2.737335 5.017259 5.320993 4.866227 3.938015 5.381426 6.477548 7.036516 6.115216 6.174009 6.463124 5.641394 1.412248 0.000000 4.170356 3.999116 4.573669 3.310692 4.343296 3.608067 2.385170 3.367830 4.110986 2.531241 3.987625 3.870150 2.746271 1.773197 3.195651 5.419791 6.193936 4.972903 4.216116 4.438157 3.557933 1.437185 2.296584 0.000000 3.347385 3.007549 4.183711 1.953418 5.507017 4.953614 2.327431 2.754964 5.235070 3.172899 2.855980 3.317393 4.310174 3.521161 5.032685 5.517629 6.193372 5.453070 4.545153 4.841415 4.323100 1.421100 2.305510 2.313821 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:.7595,.1753,-2.0229;.6329,1.1203,-1.6387;1.6846,-.1821,-1.7598;-.7043,2.1759,-.7333;2.072,-2.3096,.716;1.6472,-1.6017,1.2494;-1.0704,-1.1219,-.786;.0549,-.3911,-1.5451;1.3389,-2.8285,.3611;-.7529,-1.9,-.312;.2013,2.4345,-.9717;.6971,2.467,-.1166;.9492,-.2016,2.1149;-.0012,-.2213,1.8939;.9961,-.3315,3.0712;3.024,-.7638,-1.2953;3.4313,-1.3013,-1.9867;2.7511,-1.3954,-.583;1.6447,2.3707,1.3359;1.3124,2.9888,1.9987;1.4247,1.4784,1.6824;-2.0662,-.3797,-.0418;-3.3293,-1.0111,-.0574;-1.6837,-.2173,1.334;-2.1896,.9121,-.621; 0.7416332 0.4880205 0.4534441 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= 2.03D-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 -860.074138608886 -860.074138609 1 8.572848873953e+02 -3.635017069128e+03 1.119745821578e+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. PT74S Tue Apr 25 12:15:07 2023 -24.64638 -24.64451 -24.63642 -19.17258 -19.14083 -19.13553 -19.13047 -19.12787 -19.12711 -19.12501 -6.85553 -1.19701 -1.15584 -1.14983 -1.07784 -1.03331 -1.02698 -1.02052 -1.01108 -1.01002 -1.00536 -0.57897 -0.57768 -0.56619 -0.55199 -0.54403 -0.54029 -0.53427 -0.53365 -0.52303 -0.49984 -0.49557 -0.44334 -0.42928 -0.42653 -0.42115 -0.41568 -0.41042 -0.40430 -0.39939 -0.39287 -0.38697 -0.38279 -0.36937 -0.36359 -0.34090 -0.33511 -0.33152 -0.32702 -0.32572 -0.32351 -0.00784 0.02280 0.02407 0.03196 0.05734 0.06697 0.07466 0.08227 0.09781 0.11519 0.12153 0.12594 0.13073 0.14176 0.14409 0.14960 0.15266 0.16246 0.17125 0.17739 0.18822 0.19302 0.20016 0.20328 0.20700 0.21556 0.22542 0.22787 0.23053 0.23814 0.24157 0.24879 0.25222 0.26221 0.26496 0.26983 0.27438 0.28164 0.28878 0.29194 0.29746 0.30134 0.30445 0.30766 0.31407 0.32351 0.33142 0.34328 0.34966 0.35067 0.36176 0.37645 0.38224 0.39527 0.40826 0.41951 0.45884 0.46683 0.47104 0.48111 0.50245 0.51162 0.51902 0.52349 0.53665 0.54208 0.54504 0.56090 0.57084 0.58443 0.59507 0.60008 0.60910 0.62459 0.64207 0.64921 0.66863 0.67324 0.67884 0.76832 0.92919 0.94242 0.95484 0.96980 0.97797 0.98079 0.99250 1.00342 1.01009 1.01820 1.02928 1.03733 1.05498 1.06786 1.08318 1.09045 1.09223 1.10865 1.12417 1.12882 1.16259 1.16673 1.19325 1.20997 1.24359 1.26485 1.26777 1.27569 1.29155 1.30085 1.31602 1.32236 1.33112 1.33531 1.34408 1.35728 1.36910 1.37316 1.38560 1.39410 1.40300 1.40772 1.41468 1.42907 1.43600 1.44163 1.44802 1.45937 1.47505 1.48320 1.51216 1.54241 1.55400 1.59036 1.59742 1.60263 1.61298 1.62075 1.66802 1.67276 1.68282 1.68912 1.72144 1.73832 1.76310 1.78469 1.79941 1.85368 1.89088 1.93946 1.99870 2.01075 2.01489 2.04201 2.04535 2.05578 2.11186 2.13824 2.18050 2.21917 2.25118 2.26898 2.28707 2.29872 2.34063 2.35807 2.41782 2.46287 2.48070 2.48742 2.59132 2.60619 2.62397 2.63535 2.65222 2.70624 2.72826 2.74311 2.75369 2.76027 2.78991 2.81577 2.86301 2.89501 3.07310 3.08235 3.09384 3.10627 3.11891 3.12032 3.13247 3.14262 3.15070 3.16336 3.17182 3.19408 3.21228 3.26576 3.29294 3.30531 3.31996 3.32711 3.32953 3.33926 3.51087 3.52458 3.67550 3.68912 3.71754 3.72648 3.74505 3.78154 3.80009 3.80937 3.82348 3.82934 3.84411 3.85174 3.87969 3.88460 3.89875 3.90982 3.91588 3.92022 3.93182 3.93688 3.96200 3.96639 4.09546 4.21567 4.23395 4.36506 4.64440 4.65719 4.96524 4.99602 4.99867 5.00517 5.06260 5.09539 5.15453 5.28924 5.37990 5.40177 5.40409 5.42261 5.46102 5.54565 5.64320 5.65739 5.66691 5.67713 5.68926 5.73121 5.76299 6.30176 6.32830 6.33580 6.38435 6.42696 6.43978 6.46072 6.61353 6.64386 14.55142 49.86478 49.88419 49.89226 49.91811 49.92559 49.93845 49.95865 66.82851 66.83993 66.84518 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 -0.696160 0.494194 0.522114 0.331162 -0.677195 0.379478 -0.838668 0.515745 0.303643 0.324923 -0.748987 0.454852 -0.673108 0.352786 0.337630 -0.771163 0.342568 0.449336 -0.742403 0.326559 0.401124 1.056806 -0.447814 -0.497533 -0.499889 -0.00000 7.3555 -3.5212 3.3420 8.8132 -99.2785 -63.7655 -55.0200 -8.9560 -6.1466 12.3321 -26.5905 8.9225 17.6680 -8.9560 -6.1466 12.3321 54.9433 -21.3645 54.0028 -3.2632 0.6144 -27.4960 32.5159 0.2189 17.7811 22.2668 -1850.5954 -856.5352 -552.6231 -115.6316 -113.6002 0.4162 126.2974 9.8700 49.2049 -468.9130 -328.1936 -239.1842 56.9315 -36.6121 -19.4141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0741386 RMSD=1.439e-09 Dipole=2.4958022,-0.2480573,-2.3941665 Quadrupole=-21.3573227,19.3268274,2.0304953,-1.741738,1.7016002,-5.491067 PG=C01 [X(B1F3H14O7)] 0 0.5773170543 2.0223065402 0.7591548952 0 0.7488555795 1.3292410921 1.4986583003 0 1.385920538 2.0601947114 0.1286699335 0 -0.1654733691 -0.0961304705 2.4231397371 0 1.371695224 0.5440128892 -2.7879184846 0 1.2043988956 -0.2606885285 -2.2488558149 0 -1.4320489777 0.9877317878 -0.4462993325 0 -0.2147840848 1.6448667014 0.2341389992 0 0.4971749001 0.9169849786 -2.9574374243 0 -1.3042832166 0.8637609684 -1.3945581523 0 0.7535711205 0.1974694564 2.5366698056 0 1.3074599022 -0.5184116313 2.1381820626 0 0.9940968691 -1.6516931214 -1.1454489313 0 0.0605104785 -1.6072429341 -0.8645593173 0 1.0815389406 -2.4859786018 -1.6249251996 0 2.5456844474 2.0589838026 -0.8727617347 0 2.73036436 2.9501063809 -1.1962076518 0 2.1682028728 1.5617190774 -1.6416065677 0 2.307252796 -1.665400203 1.3004958208 0 2.2143082356 -2.5437354559 1.6899006947 0 1.8783738676 -1.7275244988 0.4191804635 0 -2.1192977807 -0.1239328476 0.176806382 0 -3.5046277769 -0.1208006252 -0.0975912755 0 -1.5953123078 -1.3853207128 -0.2702286516 0 -1.9278121702 -0.0396212765 1.5824199144 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:.5773,2.0223,.7592;.7489,1.3292,1.4987;1.3859,2.0602,.1287;-.1655,-.0961,2.4231;1.3717,.544,-2.7879;1.2044,-.2607,-2.2489;-1.432,.9877,-.4463;-.2148,1.6449,.2341;.4972,.917,-2.9574;-1.3043,.8638,-1.3946;.7536,.1975,2.5367;1.3075,-.5184,2.1382;.9941,-1.6517,-1.1454;.0605,-1.6072,-.8646;1.0815,-2.486,-1.6249;2.5457,2.059,-.8728;2.7304,2.9501,-1.1962;2.1682,1.5617,-1.6416;2.3073,-1.6654,1.3005;2.2143,-2.5437,1.6899;1.8784,-1.7275,.4192;-2.1193,-.1239,.1768;-3.5046,-.1208,-.0976;-1.5953,-1.3853,-.2702;-1.9278,-.0396,1.5824; 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/ CONF74 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 51 797.9265137974 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) -0.0252876195 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027925 0.000000 1.026054 1.678396 0.000000 2.794344 1.929339 3.510150 0.000000 3.924044 4.402187 3.287172 5.470631 0.000000 3.827979 4.096249 3.327473 4.871465 0.982915 0.000000 2.561448 2.942080 3.069482 3.318532 3.679816 3.429085 0.000000 1.022510 1.620873 1.657069 2.797361 3.586311 3.436639 1.541608 0.000000 3.878301 4.482197 3.408938 5.515081 0.965728 1.545694 3.167448 3.350053 0.000000 3.085632 3.578093 3.314947 4.097938 3.033901 2.878836 0.964825 2.109452 2.385514 0.000000 2.553557 1.535707 3.109353 0.971459 5.371537 4.828500 3.781475 2.886922 5.546950 4.487010 0.000000 2.981623 2.033433 3.270093 1.558542 5.039776 4.395810 4.056220 3.259199 5.355582 4.605633 0.988975 0.000000 4.159266 3.992169 3.943985 4.061921 2.767926 1.787911 3.652610 3.772527 3.182505 3.416448 4.127378 3.487801 0.000000 4.009634 3.831652 4.024092 3.625396 3.169608 2.244541 3.022676 3.443711 3.307951 2.872181 3.912247 3.428832 0.975940 0.000000 5.124716 4.941999 4.882155 4.863460 3.258465 2.314368 4.446791 4.711736 3.700977 4.118977 4.962593 4.252451 0.966217 1.546878 0.000000 2.557140 3.063454 1.532292 4.780990 2.709467 3.012235 4.141475 3.002817 3.137901 4.064859 4.277982 4.152343 4.031241 4.429151 4.833855 0.000000 3.052846 3.716972 2.086809 5.546631 3.188857 3.707539 4.662506 3.524690 3.496090 4.546489 5.041735 5.017313 4.918715 5.292215 5.696792 0.965828 0.000000 2.916627 3.453962 1.998580 4.971587 1.727478 2.149148 3.836670 3.033803 2.222482 3.550541 4.617397 4.399389 3.456981 3.884391 4.191059 0.990397 1.562698 0.000000 4.109125 3.381678 4.012741 3.136449 4.740454 3.973336 4.906402 4.296004 5.298593 5.167510 2.722561 1.736919 2.776187 3.120689 3.276250 4.318673 5.264547 4.369165 0.000000 4.939106 4.145368 4.931515 3.491672 5.504094 4.663263 5.507316 5.056097 6.043417 5.788385 3.219468 2.263905 3.213077 3.470033 3.503509 5.278454 6.227217 5.287327 0.965271 0.000000 3.983662 3.432914 3.830630 3.294634 3.962586 3.118376 4.368131 3.973484 4.505851 4.487061 3.074824 2.177812 1.798822 2.228695 2.321329 4.056114 5.021513 3.892296 0.982096 1.547185 0.000000 3.495312 3.476393 4.130289 2.977283 4.628475 4.116977 1.447885 2.599829 4.213422 2.027061 3.731706 3.968032 3.711555 2.834822 4.367019 5.256308 5.903737 4.952849 4.820078 5.188934 4.314120 0.000000 4.689264 4.768936 5.359608 4.183855 5.608776 5.179039 2.376136 3.748426 5.026942 2.737335 5.017259 5.320993 4.866227 3.938015 5.381426 6.477548 7.036516 6.115216 6.174009 6.463124 5.641394 1.412248 0.000000 4.170356 3.999116 4.573669 3.310692 4.343296 3.608067 2.385170 3.367830 4.110986 2.531241 3.987625 3.870150 2.746271 1.773197 3.195651 5.419791 6.193936 4.972903 4.216116 4.438157 3.557933 1.437185 2.296584 0.000000 3.347385 3.007549 4.183711 1.953418 5.507017 4.953614 2.327431 2.754964 5.235070 3.172899 2.855980 3.317393 4.310174 3.521161 5.032685 5.517629 6.193372 5.453070 4.545153 4.841415 4.323100 1.421100 2.305510 2.313821 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:.7595,.1753,-2.0229;.6329,1.1203,-1.6387;1.6846,-.1821,-1.7598;-.7043,2.1759,-.7333;2.072,-2.3096,.716;1.6472,-1.6017,1.2494;-1.0704,-1.1219,-.786;.0549,-.3911,-1.5451;1.3389,-2.8285,.3611;-.7529,-1.9,-.312;.2013,2.4345,-.9717;.6971,2.467,-.1166;.9492,-.2016,2.1149;-.0012,-.2213,1.8939;.9961,-.3315,3.0712;3.024,-.7638,-1.2953;3.4313,-1.3013,-1.9867;2.7511,-1.3954,-.583;1.6447,2.3707,1.3359;1.3124,2.9888,1.9987;1.4247,1.4784,1.6824;-2.0662,-.3797,-.0418;-3.3293,-1.0111,-.0574;-1.6837,-.2173,1.334;-2.1896,.9121,-.621; 0.7416332 0.4880205 0.4534441 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= 2.03D-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 -860.074138608886 -860.074138609 1 8.572848873953e+02 -3.635017069128e+03 1.119745821578e+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 7.6611 161.84 0.0305 0.000 50 52 -0.14024 51 52 0.67255 51 53 -0.11310 -859.792597389 2 Singlet-A 7.7715 159.54 0.0335 0.000 48 52 -0.15397 49 52 0.65803 49 53 -0.11824 3 Singlet-A 7.8633 157.67 0.0348 0.000 50 52 0.64712 50 53 0.17741 50 54 0.10157 51 52 0.13134 4 Singlet-A 7.9951 155.08 0.0329 0.000 47 52 0.58409 48 52 -0.34183 5 Singlet-A 8.0508 154.00 0.0955 0.000 47 52 0.34562 48 52 0.56939 49 52 0.13872 6 Singlet-A 8.2781 149.77 0.0499 0.000 46 52 0.66784 48 53 0.10346 7 Singlet-A 8.6446 143.42 0.0005 0.000 49 53 -0.17875 51 53 0.63427 51 54 -0.15038 8 Singlet-A 8.6799 142.84 0.0342 0.000 50 52 -0.20695 50 53 0.60632 50 54 0.14390 50 57 0.12518 51 54 0.14068 9 Singlet-A 8.7538 141.63 0.0077 0.000 49 54 -0.23433 50 53 -0.11877 50 54 -0.16027 51 53 0.19078 51 54 0.58552 10 Singlet-A 8.7913 141.03 0.0368 0.000 45 52 0.67364 51 54 -0.10338 11 Singlet-A 8.8058 140.80 0.0161 0.000 49 52 0.13340 49 53 0.63226 51 53 0.14550 51 54 -0.10923 12 Singlet-A 8.9019 139.28 0.0103 0.000 48 52 -0.11782 48 53 0.60300 48 55 -0.13070 51 55 -0.18277 13 Singlet-A 8.9143 139.08 0.0032 0.000 48 53 0.19539 49 55 -0.22932 50 55 -0.12419 51 55 0.58495 14 Singlet-A 8.9389 138.70 0.0057 0.000 47 53 0.14698 48 53 -0.11964 49 54 0.54073 49 55 -0.15024 49 56 0.11888 50 54 0.14375 51 54 0.20637 51 55 0.11365 15 Singlet-A 8.9754 138.14 0.0276 0.000 44 52 0.17674 47 53 0.32820 47 54 0.11734 49 54 -0.23432 49 55 0.10519 50 53 -0.12782 50 54 0.42581 50 55 0.13004 16 Singlet-A 8.9883 137.94 0.0072 0.000 44 52 -0.40110 47 53 -0.30808 50 53 -0.14802 50 54 0.40462 17 Singlet-A 9.0124 137.57 0.0108 0.000 44 52 0.51465 47 53 -0.37599 48 54 0.10530 50 54 0.16383 18 Singlet-A 9.0713 136.68 0.0157 0.000 46 52 0.11077 46 55 0.10346 46 56 -0.12454 47 53 0.16205 48 54 0.54485 49 54 -0.10669 49 55 -0.20934 51 55 -0.10698 19 Singlet-A 9.0958 136.31 0.0035 0.000 46 54 0.12187 48 54 0.37197 48 55 0.15602 49 54 0.15279 49 55 0.43036 50 55 0.16834 51 55 0.18795 20 Singlet-A 9.1162 136.00 0.0057 0.000 48 55 -0.11350 49 55 -0.18363 50 54 -0.10961 50 55 0.63003 PT3422S Tue Apr 25 12:22:19 2023 -24.64638 -24.64451 -24.63642 -19.17258 -19.14083 -19.13553 -19.13047 -19.12787 -19.12711 -19.12501 -6.85553 -1.19701 -1.15584 -1.14983 -1.07784 -1.03331 -1.02698 -1.02052 -1.01108 -1.01002 -1.00536 -0.57897 -0.57768 -0.56619 -0.55199 -0.54403 -0.54029 -0.53427 -0.53365 -0.52303 -0.49984 -0.49557 -0.44334 -0.42928 -0.42653 -0.42115 -0.41568 -0.41042 -0.40430 -0.39939 -0.39287 -0.38697 -0.38279 -0.36937 -0.36359 -0.34090 -0.33511 -0.33152 -0.32702 -0.32572 -0.32351 -0.00784 0.02280 0.02407 0.03196 0.05734 0.06697 0.07466 0.08227 0.09781 0.11519 0.12153 0.12594 0.13073 0.14176 0.14409 0.14960 0.15266 0.16246 0.17125 0.17739 0.18822 0.19302 0.20016 0.20328 0.20700 0.21556 0.22542 0.22787 0.23053 0.23814 0.24157 0.24879 0.25222 0.26221 0.26496 0.26983 0.27438 0.28164 0.28878 0.29194 0.29746 0.30134 0.30445 0.30766 0.31407 0.32351 0.33142 0.34328 0.34966 0.35067 0.36176 0.37645 0.38224 0.39527 0.40826 0.41951 0.45884 0.46683 0.47104 0.48111 0.50245 0.51162 0.51902 0.52349 0.53665 0.54208 0.54504 0.56090 0.57084 0.58443 0.59507 0.60008 0.60910 0.62459 0.64207 0.64921 0.66863 0.67324 0.67884 0.76832 0.92919 0.94242 0.95484 0.96980 0.97797 0.98079 0.99250 1.00342 1.01009 1.01820 1.02928 1.03733 1.05498 1.06786 1.08318 1.09045 1.09223 1.10865 1.12417 1.12882 1.16259 1.16673 1.19325 1.20997 1.24359 1.26485 1.26777 1.27569 1.29155 1.30085 1.31602 1.32236 1.33112 1.33531 1.34408 1.35728 1.36910 1.37316 1.38560 1.39410 1.40300 1.40772 1.41468 1.42907 1.43600 1.44163 1.44802 1.45937 1.47505 1.48320 1.51216 1.54241 1.55400 1.59036 1.59742 1.60263 1.61298 1.62075 1.66802 1.67276 1.68282 1.68912 1.72144 1.73832 1.76310 1.78469 1.79941 1.85368 1.89088 1.93946 1.99870 2.01075 2.01489 2.04201 2.04535 2.05578 2.11186 2.13824 2.18050 2.21917 2.25118 2.26898 2.28707 2.29872 2.34063 2.35807 2.41782 2.46287 2.48070 2.48742 2.59132 2.60619 2.62397 2.63535 2.65222 2.70624 2.72826 2.74311 2.75369 2.76027 2.78991 2.81577 2.86301 2.89501 3.07310 3.08235 3.09384 3.10627 3.11891 3.12032 3.13247 3.14262 3.15070 3.16336 3.17182 3.19408 3.21228 3.26576 3.29294 3.30531 3.31996 3.32711 3.32953 3.33926 3.51087 3.52458 3.67550 3.68912 3.71754 3.72648 3.74505 3.78154 3.80009 3.80937 3.82348 3.82934 3.84411 3.85174 3.87969 3.88460 3.89875 3.90982 3.91588 3.92022 3.93182 3.93688 3.96200 3.96639 4.09546 4.21567 4.23395 4.36506 4.64440 4.65719 4.96524 4.99602 4.99867 5.00517 5.06260 5.09539 5.15453 5.28924 5.37990 5.40177 5.40409 5.42261 5.46102 5.54565 5.64320 5.65739 5.66691 5.67713 5.68926 5.73121 5.76299 6.30176 6.32830 6.33580 6.38435 6.42696 6.43978 6.46072 6.61353 6.64386 14.55142 49.86478 49.88419 49.89226 49.91811 49.92559 49.93845 49.95865 66.82851 66.83993 66.84518 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 -0.696160 0.494194 0.522114 0.331162 -0.677195 0.379478 -0.838668 0.515745 0.303643 0.324923 -0.748987 0.454852 -0.673108 0.352786 0.337630 -0.771163 0.342568 0.449336 -0.742403 0.326559 0.401124 1.056806 -0.447814 -0.497533 -0.499889 -0.00000 7.3555 -3.5212 3.3420 8.8132 -99.2785 -63.7655 -55.0200 -8.9560 -6.1466 12.3321 -26.5905 8.9225 17.6680 -8.9560 -6.1466 12.3321 54.9433 -21.3645 54.0028 -3.2632 0.6144 -27.4960 32.5159 0.2189 17.7811 22.2668 -1850.5954 -856.5352 -552.6231 -115.6316 -113.6002 0.4162 126.2974 9.8700 49.2049 -468.9130 -328.1936 -239.1842 56.9315 -36.6121 -19.4141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0741386 RMSD=1.439e-09 PG=C01 [X(B1F3H14O7)] 0 0.5773170543 2.0223065402 0.7591548952 0 0.7488555795 1.3292410921 1.4986583003 0 1.385920538 2.0601947114 0.1286699335 0 -0.1654733691 -0.0961304705 2.4231397371 0 1.371695224 0.5440128892 -2.7879184846 0 1.2043988956 -0.2606885285 -2.2488558149 0 -1.4320489777 0.9877317878 -0.4462993325 0 -0.2147840848 1.6448667014 0.2341389992 0 0.4971749001 0.9169849786 -2.9574374243 0 -1.3042832166 0.8637609684 -1.3945581523 0 0.7535711205 0.1974694564 2.5366698056 0 1.3074599022 -0.5184116313 2.1381820626 0 0.9940968691 -1.6516931214 -1.1454489313 0 0.0605104785 -1.6072429341 -0.8645593173 0 1.0815389406 -2.4859786018 -1.6249251996 0 2.5456844474 2.0589838026 -0.8727617347 0 2.73036436 2.9501063809 -1.1962076518 0 2.1682028728 1.5617190774 -1.6416065677 0 2.307252796 -1.665400203 1.3004958208 0 2.2143082356 -2.5437354559 1.6899006947 0 1.8783738676 -1.7275244988 0.4191804635 0 -2.1192977807 -0.1239328476 0.176806382 0 -3.5046277769 -0.1208006252 -0.0975912755 0 -1.5953123078 -1.3853207128 -0.2702286516 0 -1.9278121702 -0.0396212765 1.5824199144 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:.5773,2.0223,.7592;.7489,1.3292,1.4987;1.3859,2.0602,.1287;-.1655,-.0961,2.4231;1.3717,.544,-2.7879;1.2044,-.2607,-2.2489;-1.432,.9877,-.4463;-.2148,1.6449,.2341;.4972,.917,-2.9574;-1.3043,.8638,-1.3946;.7536,.1975,2.5367;1.3075,-.5184,2.1382;.9941,-1.6517,-1.1454;.0605,-1.6072,-.8646;1.0815,-2.486,-1.6249;2.5457,2.059,-.8728;2.7304,2.9501,-1.1962;2.1682,1.5617,-1.6416;2.3073,-1.6654,1.3005;2.2143,-2.5437,1.6899;1.8784,-1.7275,.4192;-2.1193,-.1239,.1768;-3.5046,-.1208,-.0976;-1.5953,-1.3853,-.2702;-1.9278,-.0396,1.5824; 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/ CONF74 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 51 797.9265137974 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) -0.0252876195 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027925 0.000000 1.026054 1.678396 0.000000 2.794344 1.929339 3.510150 0.000000 3.924044 4.402187 3.287172 5.470631 0.000000 3.827979 4.096249 3.327473 4.871465 0.982915 0.000000 2.561448 2.942080 3.069482 3.318532 3.679816 3.429085 0.000000 1.022510 1.620873 1.657069 2.797361 3.586311 3.436639 1.541608 0.000000 3.878301 4.482197 3.408938 5.515081 0.965728 1.545694 3.167448 3.350053 0.000000 3.085632 3.578093 3.314947 4.097938 3.033901 2.878836 0.964825 2.109452 2.385514 0.000000 2.553557 1.535707 3.109353 0.971459 5.371537 4.828500 3.781475 2.886922 5.546950 4.487010 0.000000 2.981623 2.033433 3.270093 1.558542 5.039776 4.395810 4.056220 3.259199 5.355582 4.605633 0.988975 0.000000 4.159266 3.992169 3.943985 4.061921 2.767926 1.787911 3.652610 3.772527 3.182505 3.416448 4.127378 3.487801 0.000000 4.009634 3.831652 4.024092 3.625396 3.169608 2.244541 3.022676 3.443711 3.307951 2.872181 3.912247 3.428832 0.975940 0.000000 5.124716 4.941999 4.882155 4.863460 3.258465 2.314368 4.446791 4.711736 3.700977 4.118977 4.962593 4.252451 0.966217 1.546878 0.000000 2.557140 3.063454 1.532292 4.780990 2.709467 3.012235 4.141475 3.002817 3.137901 4.064859 4.277982 4.152343 4.031241 4.429151 4.833855 0.000000 3.052846 3.716972 2.086809 5.546631 3.188857 3.707539 4.662506 3.524690 3.496090 4.546489 5.041735 5.017313 4.918715 5.292215 5.696792 0.965828 0.000000 2.916627 3.453962 1.998580 4.971587 1.727478 2.149148 3.836670 3.033803 2.222482 3.550541 4.617397 4.399389 3.456981 3.884391 4.191059 0.990397 1.562698 0.000000 4.109125 3.381678 4.012741 3.136449 4.740454 3.973336 4.906402 4.296004 5.298593 5.167510 2.722561 1.736919 2.776187 3.120689 3.276250 4.318673 5.264547 4.369165 0.000000 4.939106 4.145368 4.931515 3.491672 5.504094 4.663263 5.507316 5.056097 6.043417 5.788385 3.219468 2.263905 3.213077 3.470033 3.503509 5.278454 6.227217 5.287327 0.965271 0.000000 3.983662 3.432914 3.830630 3.294634 3.962586 3.118376 4.368131 3.973484 4.505851 4.487061 3.074824 2.177812 1.798822 2.228695 2.321329 4.056114 5.021513 3.892296 0.982096 1.547185 0.000000 3.495312 3.476393 4.130289 2.977283 4.628475 4.116977 1.447885 2.599829 4.213422 2.027061 3.731706 3.968032 3.711555 2.834822 4.367019 5.256308 5.903737 4.952849 4.820078 5.188934 4.314120 0.000000 4.689264 4.768936 5.359608 4.183855 5.608776 5.179039 2.376136 3.748426 5.026942 2.737335 5.017259 5.320993 4.866227 3.938015 5.381426 6.477548 7.036516 6.115216 6.174009 6.463124 5.641394 1.412248 0.000000 4.170356 3.999116 4.573669 3.310692 4.343296 3.608067 2.385170 3.367830 4.110986 2.531241 3.987625 3.870150 2.746271 1.773197 3.195651 5.419791 6.193936 4.972903 4.216116 4.438157 3.557933 1.437185 2.296584 0.000000 3.347385 3.007549 4.183711 1.953418 5.507017 4.953614 2.327431 2.754964 5.235070 3.172899 2.855980 3.317393 4.310174 3.521161 5.032685 5.517629 6.193372 5.453070 4.545153 4.841415 4.323100 1.421100 2.305510 2.313821 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:.7595,.1753,-2.0229;.6329,1.1203,-1.6387;1.6846,-.1821,-1.7598;-.7043,2.1759,-.7333;2.072,-2.3096,.716;1.6472,-1.6017,1.2494;-1.0704,-1.1219,-.786;.0549,-.3911,-1.5451;1.3389,-2.8285,.3611;-.7529,-1.9,-.312;.2013,2.4345,-.9717;.6971,2.467,-.1166;.9492,-.2016,2.1149;-.0012,-.2213,1.8939;.9961,-.3315,3.0712;3.024,-.7638,-1.2953;3.4313,-1.3013,-1.9867;2.7511,-1.3954,-.583;1.6447,2.3707,1.3359;1.3124,2.9888,1.9987;1.4247,1.4784,1.6824;-2.0662,-.3797,-.0418;-3.3293,-1.0111,-.0574;-1.6837,-.2173,1.334;-2.1896,.9121,-.621; 0.7416332 0.4880205 0.4534441 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 5.58D-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= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.079535574939 -860.114531171464 -0.034995596525 -860.114689707361 -0.000158535897 -860.114842875215 -0.000153167854 -860.114851021809 -0.000008146595 -860.114851878103 -0.000000856294 -860.114851896067 -0.000000017964 -860.114851904191 -0.000000008124 -860.114851904179 0.000000000012 -860.114851904290 -0.000000000111 -860.114851904 10 8.571672022667e+02 -3.635287573370e+03 1.120093297653e+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. PT1501.900S Tue Apr 25 12:25:27 2023 -24.64454 -24.64264 -24.63470 -19.17191 -19.14035 -19.13527 -19.13021 -19.12768 -19.12692 -19.12308 -6.84532 -1.19335 -1.15295 -1.14689 -1.07666 -1.03224 -1.02589 -1.01929 -1.00938 -1.00825 -1.00392 -0.57640 -0.57574 -0.56477 -0.55022 -0.54283 -0.53883 -0.53314 -0.53253 -0.52036 -0.49696 -0.49263 -0.44259 -0.42844 -0.42626 -0.42088 -0.41470 -0.40945 -0.40426 -0.39951 -0.39263 -0.38609 -0.38233 -0.36861 -0.36247 -0.34101 -0.33510 -0.33155 -0.32709 -0.32593 -0.32313 -0.00834 0.02198 0.02358 0.03122 0.05591 0.06557 0.07300 0.08096 0.09539 0.11388 0.11860 0.12354 0.12924 0.13875 0.14188 0.14522 0.14873 0.16008 0.16733 0.17418 0.18534 0.18782 0.19707 0.20022 0.20172 0.20642 0.21824 0.22030 0.22502 0.23025 0.23504 0.23880 0.24717 0.25208 0.25833 0.26586 0.26681 0.27541 0.27934 0.28231 0.28411 0.29211 0.29489 0.30081 0.30608 0.31330 0.32111 0.33000 0.33658 0.34288 0.34969 0.36773 0.37431 0.38375 0.39699 0.40581 0.42222 0.43408 0.44304 0.44768 0.45825 0.46088 0.47469 0.48885 0.49671 0.50988 0.51367 0.51793 0.52616 0.52688 0.53123 0.54470 0.55753 0.56546 0.57215 0.58165 0.58956 0.61110 0.61710 0.62500 0.63045 0.63853 0.64606 0.65264 0.66579 0.67301 0.67684 0.70105 0.70671 0.71485 0.72688 0.74872 0.75391 0.76689 0.78212 0.78840 0.80726 0.82487 0.82536 0.84242 0.85494 0.85810 0.86878 0.87965 0.89345 0.90852 0.91123 0.92895 0.93400 0.95026 0.95449 0.95999 0.96598 0.97214 0.98037 0.99258 0.99694 1.00441 1.01118 1.02337 1.04011 1.04069 1.05106 1.05692 1.06357 1.08047 1.08536 1.09358 1.09928 1.10516 1.10727 1.11771 1.13067 1.13368 1.14510 1.15060 1.15532 1.18247 1.19209 1.19530 1.20225 1.21522 1.21955 1.22978 1.23502 1.24663 1.25500 1.27182 1.28296 1.29245 1.30024 1.30493 1.31149 1.32315 1.33031 1.34030 1.34447 1.35265 1.36422 1.37036 1.37577 1.39149 1.39994 1.40606 1.41022 1.43439 1.43898 1.45155 1.45972 1.46984 1.49194 1.50767 1.51133 1.53336 1.54080 1.54280 1.56851 1.56977 1.57938 1.58867 1.60393 1.60705 1.61449 1.62171 1.63323 1.64058 1.64986 1.67105 1.68423 1.69943 1.70352 1.71726 1.73370 1.74756 1.76563 1.79749 1.81434 1.82305 1.83086 1.86802 1.86995 1.89466 1.91154 1.93885 1.97958 2.00104 2.01503 2.02571 2.04887 2.11149 2.15389 2.19397 2.21411 2.23758 2.25670 2.26647 2.27827 2.30926 2.31937 2.35907 2.39635 2.44205 2.51620 2.54221 2.59882 2.67188 2.70084 2.71519 2.72008 2.74541 2.76051 2.77112 2.79816 2.81202 2.82137 2.84367 2.84856 2.85778 2.90234 2.94058 2.96889 2.98308 3.00004 3.02236 3.12557 3.13066 3.15094 3.17213 3.18747 3.20216 3.22979 3.25333 3.25903 3.27611 3.29629 3.30809 3.33325 3.33529 3.34825 3.36660 3.38008 3.39317 3.40750 3.42490 3.44504 3.45044 3.45634 3.46942 3.48337 3.49523 3.50018 3.51054 3.55117 3.56139 3.57279 3.60987 3.61619 3.63840 3.65149 3.73685 3.76768 3.81324 3.83316 3.84529 3.87103 3.90502 3.96548 4.00691 4.01660 4.03677 4.04778 4.06067 4.10358 4.11515 4.14715 4.16218 4.17943 4.18209 4.20665 4.22301 4.25948 4.27648 4.31051 4.32605 4.33812 4.34744 4.36908 4.39702 4.40441 4.62392 4.63423 4.63633 4.65174 4.65593 4.66481 4.66667 4.67911 4.68480 4.69019 4.71030 4.73658 4.74054 4.74804 4.76470 4.78069 4.82939 4.83461 4.84831 4.85503 4.87328 4.89346 4.90805 4.91729 4.93607 4.95375 4.97769 5.00018 5.03303 5.05175 5.06310 5.06344 5.08520 5.09441 5.10481 5.11846 5.12567 5.14772 5.15152 5.17499 5.18339 5.19342 5.22214 5.26283 5.26533 5.27668 5.28007 5.29184 5.29506 5.31941 5.33026 5.34042 5.36069 5.38143 5.38659 5.39207 5.41272 5.42815 5.43120 5.44064 5.44722 5.45972 5.48278 5.49519 5.51221 5.54402 5.57189 5.57530 5.57940 5.58843 5.59823 5.60848 5.61708 5.65374 5.65975 5.66763 5.69203 5.71223 5.72731 5.75127 5.77440 5.80693 5.81154 5.84094 5.88269 5.91735 5.92688 5.95587 5.98836 6.07233 6.40880 6.43542 6.46449 6.48493 6.52700 6.58242 6.65108 6.65580 6.65810 6.66032 6.69447 6.70492 6.74010 6.74259 6.74604 6.78659 6.79984 6.85901 6.87364 6.90891 6.93924 6.94539 6.96062 6.97577 6.99180 6.99909 7.00995 7.01519 7.03257 7.06236 7.08708 7.09956 7.11238 7.13887 7.17144 7.21323 7.33288 7.36358 7.38588 7.42740 7.43494 7.65083 8.04681 8.05850 14.37596 14.38313 14.38825 14.38966 14.39643 14.40147 14.40973 14.41280 14.42317 14.42985 14.43256 14.43815 14.44328 14.44794 14.45422 14.45822 14.47164 14.48252 14.50242 14.51352 14.54493 14.66736 14.66924 14.67246 14.67996 14.69942 14.70359 14.84811 14.89112 14.98685 15.03978 15.05468 15.06316 15.06740 15.07071 15.99398 19.33949 19.35009 19.36720 19.36865 19.38294 19.39181 19.39607 19.40969 19.44730 19.45918 19.52325 19.56415 19.58761 19.62782 19.64114 49.99752 50.01233 50.02401 50.04273 50.06360 50.06923 50.16823 66.97931 67.06255 67.06832 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 -0.891616 0.610215 0.620123 0.342825 -0.755424 0.468035 -0.949167 0.635907 0.289413 0.282113 -0.850539 0.512706 -0.713862 0.397467 0.303542 -0.846267 0.307550 0.529353 -0.803035 0.301395 0.481435 1.311503 -0.558487 -0.528973 -0.496213 -0.00000 7.5307 -3.3358 3.1092 8.8037 -97.6645 -63.1964 -54.6648 -8.6985 -6.0277 11.7419 -25.8226 8.6455 17.1771 -8.6985 -6.0277 11.7419 56.7634 -20.0539 51.6602 -1.7926 0.8803 -26.8426 32.2879 0.4935 16.7904 21.3697 -1831.9717 -848.4804 -550.3232 -114.3992 -112.0027 0.8276 121.7514 8.6811 46.7756 -463.0857 -326.1528 -238.1936 54.6316 -35.1784 -19.4560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF74water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1148519 RMSD=2.319e-09 Dipole=2.574436,-0.1754396,-2.3105037 Quadrupole=-20.7567253,18.6862176,2.0705077,-1.6036744,1.6687564,-5.2059166 PG=C01 [X(B1F3H14O7)] 0 0.5773170543 2.0223065402 0.7591548952 0 0.7488555795 1.3292410921 1.4986583003 0 1.385920538 2.0601947114 0.1286699335 0 -0.1654733691 -0.0961304705 2.4231397371 0 1.371695224 0.5440128892 -2.7879184846 0 1.2043988956 -0.2606885285 -2.2488558149 0 -1.4320489777 0.9877317878 -0.4462993325 0 -0.2147840848 1.6448667014 0.2341389992 0 0.4971749001 0.9169849786 -2.9574374243 0 -1.3042832166 0.8637609684 -1.3945581523 0 0.7535711205 0.1974694564 2.5366698056 0 1.3074599022 -0.5184116313 2.1381820626 0 0.9940968691 -1.6516931214 -1.1454489313 0 0.0605104785 -1.6072429341 -0.8645593173 0 1.0815389406 -2.4859786018 -1.6249251996 0 2.5456844474 2.0589838026 -0.8727617347 0 2.73036436 2.9501063809 -1.1962076518 0 2.1682028728 1.5617190774 -1.6416065677 0 2.307252796 -1.665400203 1.3004958208 0 2.2143082356 -2.5437354559 1.6899006947 0 1.8783738676 -1.7275244988 0.4191804635 0 -2.1192977807 -0.1239328476 0.176806382 0 -3.5046277769 -0.1208006252 -0.0975912755 0 -1.5953123078 -1.3853207128 -0.2702286516 0 -1.9278121702 -0.0396212765 1.5824199144