Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF112 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5963,.6692,-.7143;-2.6006,1.2205,-1.5019;-2.1026,1.1963,-.0454;1.8371,-1.0767,-2.5948;-1.2208,2.0733,1.1513;-1.7857,2.0639,1.9298;-.8893,-1.4059,-1.2615;-1.511,-.6682,-1.0799;-.472,1.4809,1.3803;-.6271,-1.7316,-.3769;1.304,-.324,-2.3211;.4842,-.7247,-1.9335;2.6015,.7256,-.2254;2.6201,1.675,-.3808;2.1405,.3492,-1.0158;-.1555,-2.1693,1.3106;-1.0081,-2.1677,1.7569;.2288,-1.293,1.5222;.8253,.3592,1.6995;1.5213,.5028,1.0036;1.2592,.5248,2.5428; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071485/Gau-25852.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071485/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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-solo/ CONF112 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 3 4 5 5 7 7 7 9 10 11 11 13 13 13 16 16 18 19 19 2 3 8 5 11 6 9 8 10 12 19 16 12 15 14 15 20 17 18 19 20 21 0.9614 0.9844 1.7607 1.7259 0.9621 0.9619 0.9819 0.9817 0.9784 1.674 1.7444 1.806 0.9914 1.6902 0.9622 0.9894 1.6513 0.9623 0.98 1.7654 0.9947 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 6 8 8 10 4 4 12 14 14 15 10 10 17 9 9 9 18 18 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 8 8 6 9 9 10 12 12 12 15 15 15 20 20 17 18 18 18 20 21 20 21 21 104.5822 105.5572 103.8054 104.8398 104.1682 104.6707 104.6342 106.7416 106.1731 104.6682 104.8979 105.558 104.7945 105.4239 103.7928 101.6316 95.0186 104.2345 109.4011 107.4273 112.6316 107.5328 113.6576 105.8191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 7 7 11 16 13 1 1 5 7 7 11 16 13 3 8 9 10 12 15 18 20 3 8 9 10 12 15 18 20 5 7 19 16 11 13 19 19 5 7 19 16 11 13 19 19 4 13 7 3 5 3 1 1 4 13 7 3 5 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.2905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6428 176.1736 174.8286 179.8185 178.2369 173.0673 176.4092 181.7245 178.9555 179.9391 181.9136 179.2624 178.2261 183.369 179.0651 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 2 2 8 8 2 2 3 3 3 3 3 6 6 6 8 8 10 10 8 8 12 12 4 4 12 12 14 14 14 15 15 15 10 10 10 17 17 17 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 5 5 5 5 7 7 7 7 19 19 19 19 19 19 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 6 9 6 9 10 12 10 12 18 20 21 18 20 21 4 15 4 15 17 18 17 18 14 20 14 20 9 18 21 9 18 21 9 20 21 9 20 21 129.91 -120.6461 -119.6153 -10.1714 158.2341 46.4309 48.6287 -63.1745 -32.7211 83.0018 -160.3273 76.5832 -167.6938 -51.023 -172.5712 77.2015 76.2856 -33.9417 44.3056 -60.918 155.5449 50.3213 133.932 -115.9753 -116.0874 -5.9948 38.5874 155.0599 -82.4618 -70.8429 45.6296 168.1079 56.826 -58.0941 -175.7811 -45.2294 -160.1495 82.1635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 381.1734115264 21 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= 238 RedAO= T EigKep= 2.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 58 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00016 0.00061 0.00141 0.00180 0.00372 0.00399 0.00447 0.00608 0.00676 0.00754 0.00922 0.01133 0.01191 0.01562 0.01728 0.01849 0.01903 0.02063 0.02216 0.02710 0.03468 0.03902 0.04173 0.04792 0.04858 0.05122 0.05427 0.05680 0.06047 0.06305 0.06547 0.06992 0.07351 0.07654 0.07849 0.08271 0.08584 0.09058 0.09505 0.10415 0.11323 0.12380 0.36518 0.45748 0.46413 0.47410 0.49253 0.50629 0.51218 0.52982 0.54545 0.55058 0.55100 0.55188 0.57083 0.57626 -2.05992284e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.82357 1.86126 3.40646 3.34178 1.82345 1.82364 1.85793 1.85590 1.85456 3.27883 3.36176 3.41855 1.86996 3.29726 1.82408 1.86597 3.25518 1.82356 1.85755 3.36433 1.87161 1.82443 1.83649 1.91195 1.83048 1.92365 1.88159 1.83696 1.82836 1.82118 1.82453 1.84019 1.94594 1.87741 1.83511 1.90714 1.84621 1.90878 1.73140 1.83487 1.83785 1.85314 2.01669 1.88064 2.01400 1.85193 3.11877 3.10664 3.06446 3.10914 3.08126 3.10436 3.04876 3.06539 3.19480 3.13379 3.07995 3.21383 3.15494 3.11359 3.23714 3.10578 2.22984 -2.06782 -2.03689 -0.05136 2.63877 0.73555 0.68101 -1.22221 -0.65048 1.32618 -2.91105 1.40667 -2.89985 -0.85390 -2.89654 1.30136 1.47920 -0.60608 0.97750 -0.93175 2.86917 0.95991 2.22232 -2.05109 -2.05703 -0.04725 0.68050 2.61739 -1.48899 -1.27489 0.66201 2.83882 0.94818 -1.00286 -3.06972 -1.00775 -2.95878 1.25754 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00008 0.00015 -0.00005 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00006 0.00013 -0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00011 0.00005 0.00020 -0.00000 0.00017 0.00001 -0.00001 0.00017 0.00001 -0.00001 0.00009 -0.00002 0.00001 -0.00010 -0.00003 0.00006 -0.00011 -0.00009 -0.00002 0.00001 0.00016 0.00002 0.00003 -0.00005 0.00000 -0.00007 -0.00006 -0.00007 -0.00010 -0.00005 -0.00005 0.00019 -0.00003 -0.00004 -0.00004 -0.00009 0.00001 -0.00019 -0.00015 0.00003 -0.00017 0.00002 0.00028 -0.00003 0.00007 -0.00028 0.00018 -0.00008 0.00000 -0.00011 -0.00023 -0.00020 -0.00025 -0.00008 -0.00016 -0.00021 -0.00029 -0.00009 -0.00014 0.00003 -0.00002 0.00045 0.00046 0.00042 0.00029 0.00031 0.00026 -0.00007 0.00001 -0.00013 -0.00006 -0.00039 -0.00026 -0.00024 -0.00011 -0.00030 -0.00033 -0.00034 -0.00037 0.00032 0.00051 0.00029 0.00043 0.00062 0.00040 -0.00006 -0.00010 -0.00007 0.00010 0.00006 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00013 -0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00011 0.00005 0.00020 -0.00000 0.00017 0.00001 -0.00001 0.00017 0.00001 -0.00001 0.00009 -0.00002 0.00001 -0.00010 -0.00003 0.00006 -0.00011 -0.00009 -0.00002 0.00001 0.00016 0.00002 0.00003 -0.00005 0.00000 -0.00007 -0.00006 -0.00007 -0.00010 -0.00005 -0.00005 0.00019 -0.00003 -0.00004 -0.00004 -0.00009 0.00001 -0.00019 -0.00015 0.00003 -0.00017 0.00002 0.00028 -0.00003 0.00007 -0.00028 0.00018 -0.00008 0.00000 -0.00011 -0.00023 -0.00020 -0.00025 -0.00008 -0.00016 -0.00021 -0.00029 -0.00009 -0.00014 0.00003 -0.00002 0.00045 0.00046 0.00042 0.00029 0.00031 0.00026 -0.00007 0.00001 -0.00013 -0.00006 -0.00039 -0.00026 -0.00024 -0.00011 -0.00030 -0.00033 -0.00034 -0.00037 0.00032 0.00051 0.00029 0.00043 0.00062 0.00040 -0.00006 -0.00010 -0.00007 0.00010 0.00006 0.00009 1.82357 1.86126 3.40652 3.34191 1.82345 1.82363 1.85790 1.85591 1.85457 3.27895 3.36181 3.41875 1.86995 3.29743 1.82409 1.86597 3.25535 1.82357 1.85754 3.36442 1.87160 1.82444 1.83640 1.91192 1.83054 1.92353 1.88149 1.83694 1.82836 1.82134 1.82454 1.84022 1.94589 1.87741 1.83504 1.90708 1.84614 1.90868 1.73135 1.83483 1.83804 1.85312 2.01665 1.88059 2.01390 1.85194 3.11858 3.10649 3.06449 3.10897 3.08128 3.10464 3.04873 3.06546 3.19453 3.13398 3.07987 3.21383 3.15483 3.11336 3.23694 3.10553 2.22975 -2.06798 -2.03710 -0.05165 2.63868 0.73541 0.68105 -1.22223 -0.65003 1.32665 -2.91063 1.40696 -2.89954 -0.85363 -2.89660 1.30137 1.47907 -0.60614 0.97711 -0.93201 2.86892 0.95980 2.22202 -2.05142 -2.05737 -0.04761 0.68082 2.61790 -1.48869 -1.27446 0.66263 2.83922 0.94812 -1.00296 -3.06979 -1.00765 -2.95872 1.25763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000023 0.001144 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.300840e-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 1 1 1 3 4 5 5 7 7 7 9 10 11 11 13 13 13 16 16 18 19 19 2 3 8 5 11 6 9 8 10 12 19 16 12 15 14 15 20 17 18 19 20 21 0.965 0.9849 1.8026 1.7684 0.9649 0.965 0.9832 0.9821 0.9814 1.7351 1.779 1.809 0.9895 1.7448 0.9653 0.9874 1.7226 0.965 0.983 1.7803 0.9904 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 3 3 6 8 8 10 4 4 12 14 14 15 10 10 17 9 9 9 18 18 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 8 8 6 9 9 10 12 12 12 15 15 15 20 20 17 18 18 18 20 21 20 21 21 105.2233 109.5467 104.8786 110.2169 107.8069 105.2499 104.7572 104.3459 104.5377 105.435 111.4941 107.5675 105.1439 109.2713 105.7803 109.3651 99.2018 105.1305 105.3008 106.1773 115.5477 107.7525 115.3935 106.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 7 7 11 16 13 1 1 5 7 7 11 16 3 8 9 10 12 15 18 20 3 8 9 10 12 15 18 5 7 19 16 11 13 19 19 5 7 19 16 11 13 19 4 13 7 3 5 3 1 1 4 13 7 3 5 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.6924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9975 175.5806 178.1405 176.5431 177.8668 174.6813 175.6338 183.0487 179.5532 176.4684 184.1387 180.7649 178.3956 185.4742 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 2 2 8 8 2 2 3 3 3 3 3 6 6 6 8 8 10 10 8 8 12 12 4 4 12 12 14 14 14 15 15 15 10 10 10 17 17 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 5 5 5 5 7 7 7 7 19 19 19 19 19 19 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 6 9 6 9 10 12 10 12 18 20 21 18 20 21 4 15 4 15 17 18 17 18 14 20 14 20 9 18 21 9 18 21 9 20 21 9 20 127.7602 -118.4774 -116.7053 -2.943 151.1906 42.144 39.0191 -70.0275 -37.2698 75.9847 -166.7906 80.5962 -166.1493 -48.9246 -165.9594 74.5624 84.7522 -34.726 56.0067 -53.3856 164.3912 54.9989 127.3295 -117.5188 -117.859 -2.7072 38.9897 149.9657 -85.3126 -73.0456 37.9304 162.6522 54.3266 -57.4595 -175.8822 -57.7396 -169.5256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0167106965 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5963,.6692,-.7143;-2.6006,1.2205,-1.5019;-2.1026,1.1963,-.0454;1.8371,-1.0767,-2.5948;-1.2208,2.0733,1.1513;-1.7857,2.0639,1.9298;-.8893,-1.4059,-1.2615;-1.5109,-.6682,-1.0799;-.472,1.4809,1.3803;-.6271,-1.7316,-.3769;1.304,-.324,-2.3211;.4842,-.7247,-1.9335;2.6015,.7256,-.2254;2.6201,1.675,-.3808;2.1405,.3492,-1.0158;-.1555,-2.1693,1.3106;-1.0081,-2.1678,1.7569;.2288,-1.293,1.5222;.8253,.3592,1.6995;1.5213,.5028,1.0036;1.2592,.5248,2.5428; 0.000000 0.961374 0.000000 0.984445 1.539457 0.000000 5.122463 5.115151 5.214114 0.000000 2.709990 3.109721 1.725869 5.771160 0.000000 3.097319 3.626500 2.180446 6.592424 0.961937 0.000000 2.742146 3.143934 3.118097 3.052730 4.246900 4.798668 0.000000 1.760747 2.220912 2.212827 3.697451 3.546557 4.074049 0.981671 0.000000 3.091763 3.592437 2.184566 5.260624 0.981896 1.538788 3.935298 3.427890 0.000000 3.123379 3.724938 3.295421 3.379362 4.143100 4.590118 0.978411 1.551222 3.664971 0.000000 4.333728 4.278191 4.369818 0.962064 4.917272 5.772270 2.665307 3.095666 4.484667 3.080662 0.000000 3.594325 3.672366 3.734530 1.546439 4.500186 5.277670 1.673958 2.170834 4.093883 2.161439 0.991398 0.000000 5.221070 5.379233 4.730975 3.073517 4.280364 5.067917 4.219249 4.425475 3.548919 4.060107 2.679019 3.082790 0.000000 5.322961 5.359016 4.758673 3.617554 4.154304 4.990123 4.752164 4.800477 3.563669 4.706283 3.081072 3.568082 0.962225 0.000000 4.757162 4.844922 4.434255 2.149063 4.355095 5.199207 3.509992 3.791039 3.721108 3.520981 1.690201 2.176814 0.989399 1.546283 0.000000 4.256123 5.037750 4.117905 4.518416 4.377198 4.578313 2.781485 3.131286 3.664552 1.805984 4.327181 3.608326 4.282581 5.034192 4.126284 0.000000 4.083796 4.963440 3.970292 5.312474 4.289360 4.305986 3.115290 3.247914 3.707016 2.210981 5.037386 4.234162 5.032865 5.700859 4.892444 0.962318 0.000000 4.102878 4.844415 3.753613 4.425246 3.683897 3.936175 3.001959 3.191891 2.864588 2.128757 4.106829 3.511391 3.571864 4.260088 3.576656 0.979990 1.533043 0.000000 4.198789 4.767311 3.509662 4.639651 2.724933 3.126755 3.849989 3.773372 1.744438 3.285136 4.106259 3.806513 2.644706 3.046370 3.017054 2.739742 3.122447 1.765440 0.000000 4.464719 4.876739 3.835857 3.942432 3.163468 3.772472 3.818949 3.860898 2.252058 3.393199 3.432862 3.347915 1.651328 2.120837 2.117744 3.169505 3.754571 2.272479 0.994670 0.000000 5.049214 5.633947 4.295474 5.412370 3.237976 3.466440 4.776624 4.713903 2.294015 4.144189 4.937652 4.711579 3.083027 3.423787 3.670297 3.282983 3.606675 2.325457 0.962759 1.561529 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3217,-1.2095,-.8478;-2.207,-1.5681,-1.7324;-2.1895,-.2398,-.9543;2.7484,-1.8504,-.4958;-1.9398,1.4626,-1.0888;-2.6997,1.8584,-.6515;-.1087,-1.9915,.5702;-.9051,-1.7294,.0597;-1.1849,1.643,-.4874;-.0654,-1.3498,1.3075;2.0022,-1.4746,-.9728;1.2149,-1.6727,-.4037;2.3206,1.1791,-.7891;2.1723,1.5202,-1.6765;2.2223,.1984,-.8757;-.0506,-.0481,2.5593;-.9766,-.0188,2.8197;.0427,.6868,1.9177;.1682,1.8484,.5942;.9937,1.6323,.0831;.2725,2.7592,.8882; 1.0992620 0.9506714 0.8375716 -19.12795 -19.12344 -19.12294 -19.12183 -19.12020 -19.11956 -19.10920 -1.02987 -1.01935 -1.01634 -1.01431 -1.00313 -0.99879 -0.98937 -0.54090 -0.53313 -0.53094 -0.53013 -0.52961 -0.52855 -0.52185 -0.43712 -0.42597 -0.42050 -0.40126 -0.38940 -0.38798 -0.37208 -0.33036 -0.32473 -0.32280 -0.32160 -0.32030 -0.31910 -0.31274 0.00644 0.04617 0.05088 0.05490 0.08272 0.08941 0.10941 0.11207 0.11528 0.13619 0.13835 0.14504 0.14776 0.15646 0.16014 0.17108 0.17873 0.18677 0.18831 0.20464 0.21481 0.21726 0.22467 0.22797 0.24277 0.24672 0.25058 0.25969 0.26822 0.28080 0.28253 0.29443 0.29558 0.30344 0.31824 0.36134 0.36556 0.37601 0.39163 0.41769 0.45558 0.46740 0.49516 0.50404 0.51151 0.52470 0.54445 0.56147 0.56515 0.58746 0.61966 0.62659 0.63815 0.64332 0.66703 0.67151 0.92458 0.93856 0.95771 0.96520 0.97606 0.99108 0.99869 1.00848 1.01172 1.02422 1.03731 1.05073 1.06754 1.07114 1.08766 1.10023 1.10712 1.11754 1.12862 1.13178 1.15306 1.19316 1.22497 1.23768 1.25903 1.28898 1.30138 1.31031 1.31361 1.33070 1.33990 1.34672 1.37158 1.38277 1.40468 1.40950 1.42888 1.43819 1.44441 1.46995 1.49409 1.54757 1.57502 1.60550 1.60934 1.61658 1.64218 1.65876 1.68076 1.69302 1.71811 1.75158 1.76708 1.77890 1.83081 1.85057 2.01167 2.02321 2.03080 2.03446 2.04338 2.06114 2.28495 2.29439 2.31841 2.32939 2.37530 2.40991 2.42249 2.45144 2.59601 2.60774 2.62151 2.63760 2.64788 2.66318 2.71483 2.72623 2.74675 2.77718 2.78973 2.80774 2.83685 2.84084 3.07704 3.07846 3.08176 3.09333 3.10127 3.10703 3.12170 3.12581 3.12928 3.14127 3.15994 3.16750 3.17078 3.19094 3.29294 3.30122 3.30930 3.32989 3.33876 3.34613 3.36966 3.63699 3.68175 3.69714 3.71518 3.74268 3.76176 3.77462 3.90159 3.91184 3.91537 3.92320 3.93063 3.94417 3.95800 4.99384 4.99697 5.00526 5.01632 5.03230 5.03818 5.06867 5.38216 5.39931 5.40419 5.40948 5.41891 5.45359 5.49109 5.66263 5.66905 5.67449 5.68108 5.68490 5.69414 5.76877 49.88005 49.88794 49.89155 49.91633 49.92364 49.95439 49.97206 1-A. -1.4066 5.7309 -0.5954 5.9310 -46.2239 -44.3256 -49.6418 -6.5830 -4.7061 5.3356 0.5066 2.4048 -2.9114 -6.5830 -4.7061 5.3356 -2.4360 55.2861 -18.8014 2.8983 2.5658 4.9496 -17.0762 5.5006 1.9985 -18.1776 -815.6538 -602.5740 -522.6762 -144.9473 -2.2146 -17.5780 50.5126 -51.6242 11.4401 -210.2157 -192.6707 -183.7444 -2.2500 7.0089 50.7456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5476,.7759,-.8571;-2.4828,1.3612,-1.6216;-2.0972,1.2563,-.1246;1.8209,-1.1322,-2.7064;-1.2639,2.0301,1.2296;-1.8431,2.0665,2.0007;-.9653,-1.4773,-1.2714;-1.5408,-.6932,-1.1352;-.5167,1.4487,1.4947;-.7012,-1.7536,-.3675;1.2989,-.4072,-2.3417;.485,-.8297,-1.97;2.5676,.8145,-.2537;2.5789,1.756,-.4665;2.131,.3808,-1.026;-.1236,-2.1587,1.2983;-.8842,-2.3057,1.8737;.23,-1.2797,1.5601;.8612,.3669,1.8045;1.5202,.5472,1.0875;1.3258,.5128,2.6382; 0.000000 0.964991 0.000000 0.984934 1.549337 0.000000 5.113258 5.090787 5.265180 0.000000 2.752317 3.172112 1.768394 5.916829 0.000000 3.213827 3.745288 2.288664 6.768548 0.965029 0.000000 2.784315 3.237659 3.173094 3.152946 4.318089 4.902561 0.000000 1.802623 2.311850 2.265242 3.736685 3.617394 4.188190 0.982098 0.000000 3.179330 3.685659 2.270955 5.456609 0.983174 1.548235 4.051370 3.543001 0.000000 3.169784 3.801160 3.326731 3.495369 4.145342 4.637364 0.981393 1.555206 3.708970 0.000000 4.289542 4.236455 4.383646 0.964930 5.026242 5.903192 2.723426 3.098669 4.632341 3.116184 0.000000 3.607432 3.705319 3.797954 1.555160 4.634101 5.438215 1.735084 2.195328 4.265971 2.197387 0.989538 0.000000 5.150811 5.260793 4.687415 3.219136 4.284652 5.109166 4.332275 4.464198 3.601616 4.158459 2.731590 3.160096 0.000000 5.233967 5.206796 4.715119 3.732768 4.209387 5.073159 4.864423 4.839195 3.677349 4.804757 3.135952 3.651153 0.965262 0.000000 4.698306 4.754241 4.410924 2.282397 4.396933 5.272098 3.619286 3.827214 3.808401 3.606977 1.744835 2.250755 0.987430 1.550724 0.000000 4.374143 5.145932 4.193017 4.568658 4.341728 4.615353 2.788550 3.174531 3.634016 1.809017 4.282611 3.580260 4.300124 5.073685 4.115121 0.000000 4.440806 5.312141 4.260587 5.447241 4.399827 4.477914 3.253416 3.476303 3.791380 2.315474 5.112737 4.339057 5.116313 5.828107 4.971598 0.964985 0.000000 4.217060 4.945362 3.832138 4.555892 3.646310 3.960857 3.079815 3.277861 2.829457 2.192599 4.138595 3.567811 3.624894 4.340436 3.613670 0.982971 1.546806 0.000000 4.344141 4.889664 3.642070 4.849441 2.759102 3.199994 4.024725 3.941519 1.778967 3.414022 4.240518 3.977512 2.710778 3.168124 3.102253 2.757710 3.192902 1.780328 0.000000 4.514576 4.901619 3.880453 4.159916 3.157617 3.801819 3.980054 3.981116 2.264381 3.513650 3.566431 3.509449 1.722568 2.235287 2.206215 3.173128 3.813012 2.285990 0.990415 0.000000 5.223929 5.776711 4.461247 5.613906 3.315533 3.586361 4.949139 4.889798 2.361822 4.275422 5.064217 4.872849 3.161687 3.571351 3.753876 3.321551 3.662310 2.361319 0.965448 1.563200 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1625,-1.4836,-.8866;-1.9932,-1.817,-1.7762;-2.1617,-.5025,-.9736;2.926,-1.7599,-.4668;-2.1276,1.2645,-1.0356;-2.9313,1.6275,-.6437;.0274,-2.0267,.7448;-.7539,-1.8553,.1751;-1.3956,1.5716,-.4555;.0133,-1.3068,1.4117;2.1263,-1.4079,-.8765;1.3872,-1.6563,-.2673;2.1565,1.3209,-.9956;1.9788,1.5466,-1.9171;2.1692,.3339,-.9696;.0389,.1041,2.5436;-.8039,.1547,3.011;.0116,.834,1.8857;.0216,1.9925,.534;.8159,1.7978,-.0247;.0925,2.9218,.7857; 1.0434198 0.9456349 0.8162009 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -5.53411876e-01 2.25472168e+00 -2.34267524e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.001576749 -0.002483945 0.000361229 -0.000877624 0.001907333 -0.003584853 0.000839951 0.001307505 0.001586804 0.001995200 -0.002236690 -0.002024659 -0.000389706 0.001855852 -0.002258797 -0.002143895 0.000921540 0.002895646 -0.000430152 -0.001763159 -0.002638515 -0.001422729 0.001143647 0.000406522 0.002490027 -0.001839975 0.000920047 0.000405893 -0.001078210 0.002006443 0.000506078 0.002295322 -0.000859714 -0.001363168 -0.000852461 0.000441805 0.001815551 -0.000973254 0.000703540 0.001056090 0.003332729 -0.000272200 -0.000507824 -0.000445187 -0.001304772 0.000933298 -0.002575469 -0.001445401 -0.002772983 -0.001260543 0.001679686 0.001548582 0.003335796 0.000666631 -0.001223334 -0.000939076 -0.000100598 0.000096479 -0.000070705 0.000107804 0.001021017 0.000418951 0.002713352 0.003584853 0.001647622 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359453100697 -535.359453851173 -0.000000750476 -535.359453851634 -0.000000000461 -535.359453860733 -0.000000009099 -535.359453860900 -0.000000000167 -535.359453860908 -0.000000000008 -535.359453861 6 5.335143517774e+02 -2.018076059414e+03 5.733360303391e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT13638.600S Mon Apr 24 19:30:36 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 O H H H O H O H H H O H O H H O H H O H H -0.743478 0.309783 0.428813 0.317922 -0.750084 0.317330 -0.810245 0.417166 0.434379 0.394578 -0.775228 0.444187 -0.755101 0.313154 0.444829 -0.723920 0.309619 0.409522 -0.780885 0.462821 0.334838 -0.00000 -19.13088 -19.12416 -19.12379 -19.12257 -19.12142 -19.12107 -19.11001 -1.02747 -1.01653 -1.01480 -1.01222 -1.00267 -0.99969 -0.98958 -0.54231 -0.53262 -0.53084 -0.53004 -0.52963 -0.52827 -0.52115 -0.43431 -0.42486 -0.41886 -0.39671 -0.38957 -0.38593 -0.37060 -0.33202 -0.32497 -0.32344 -0.32244 -0.32149 -0.31946 -0.31288 0.00551 0.04550 0.04860 0.05383 0.08086 0.08802 0.10826 0.11247 0.11514 0.13298 0.13388 0.14535 0.14852 0.15414 0.15911 0.16942 0.17747 0.17952 0.18603 0.20166 0.21146 0.21619 0.22378 0.22886 0.23602 0.24799 0.25191 0.25995 0.26608 0.27481 0.28212 0.28791 0.28944 0.29130 0.30737 0.33730 0.35611 0.36617 0.38595 0.40353 0.45154 0.45920 0.49380 0.50316 0.50992 0.52226 0.54520 0.56096 0.57277 0.59430 0.60480 0.61324 0.62556 0.63696 0.65212 0.65988 0.93445 0.95146 0.96947 0.97179 0.97336 0.99180 0.99851 1.00674 1.01384 1.03130 1.03369 1.04870 1.05937 1.06750 1.08763 1.09337 1.09917 1.10838 1.12070 1.12117 1.13972 1.20658 1.22207 1.24527 1.27200 1.28061 1.29822 1.30224 1.31091 1.32202 1.32523 1.33215 1.35384 1.37155 1.38449 1.38812 1.41380 1.41433 1.42438 1.46215 1.46632 1.52222 1.56718 1.58798 1.60306 1.62271 1.64545 1.65126 1.66912 1.69293 1.72017 1.74078 1.76222 1.77236 1.81499 1.84300 2.01327 2.02454 2.03105 2.03275 2.03830 2.05370 2.25748 2.28083 2.29760 2.30390 2.33904 2.37811 2.38165 2.42274 2.56221 2.57086 2.57509 2.59733 2.60184 2.62370 2.69436 2.70914 2.72437 2.74935 2.76772 2.78875 2.79866 2.81776 3.07358 3.07883 3.07988 3.09579 3.09886 3.10373 3.11370 3.12146 3.12579 3.13645 3.15340 3.16341 3.16608 3.18501 3.28919 3.29598 3.30509 3.32147 3.32763 3.33274 3.35610 3.65907 3.68391 3.70052 3.70935 3.73155 3.74025 3.75181 3.89240 3.90289 3.90696 3.90907 3.91682 3.92994 3.93977 4.98642 4.99542 5.00028 5.01256 5.01511 5.03403 5.05837 5.36802 5.38463 5.39798 5.39963 5.41291 5.44349 5.47574 5.64713 5.65653 5.65852 5.66708 5.67559 5.68749 5.74670 49.87192 49.87873 49.88402 49.90538 49.91132 49.93897 49.95335 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 O H H H O H O H H H O H O H H O H H O H H -0.732450 0.310153 0.418701 0.322335 -0.746782 0.320993 -0.806572 0.409951 0.423058 0.404003 -0.763030 0.425949 -0.739557 0.312635 0.429726 -0.739777 0.317329 0.411905 -0.751063 0.439326 0.333167 -0.00000 -6.72059408e-01 2.31007887e+00 -2.56072171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7082 5.8716 -0.6509 6.1496 -44.8114 -44.8655 -45.7185 -8.4404 -5.5724 6.1683 0.3204 0.2663 -0.5867 -8.4404 -5.5724 6.1683 -1.9790 59.7162 -12.0347 0.3114 1.9764 6.5720 -17.4132 6.4061 -2.6748 -16.3983 -737.3950 -632.4957 -468.4241 -163.0952 0.6512 -26.1206 61.2318 -67.8069 10.2832 -232.5220 -204.3647 -187.6400 1.2212 6.7249 43.8001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3594539 6.532E-9 4.007E-5 -4.5803736,-4.1167928,8.6971665,-0.3851277,-4.5476785,-0.3195139 C01 [X(H14O7)] 0.4650826 1.364797 1.942866 0.000032881 0.000068498 -0.000009252 -0.000028316 -0.000056728 0.000005071 -0.000019679 -0.000051619 -0.000002287 -0.000023010 -0.000052597 -0.000009817 -0.000076447 0.000062763 -0.000057618 -0.000047606 0.000021808 0.000062103 -0.000044571 0.000050514 0.000045395 0.000037613 -0.000017443 -0.000032681 0.000126064 -0.000076901 0.000023021 -0.000007678 -0.000025021 0.000018517 -0.000002395 0.000085044 -0.000003048 0.000016576 -0.000061443 0.000016185 -0.000028355 0.000027440 -0.000039218 0.000000803 -0.000015175 0.000013921 -0.000011569 -0.000012911 -0.000001924 0.000059656 0.000027034 0.000016299 -0.000011885 -0.000000620 0.000006531 -0.000018746 0.000012212 -0.000028560 -0.000041375 -0.000040635 0.000009612 0.000060649 0.000034919 0.000004650 0.000027388 0.000020861 -0.000036899 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5476,.7759,-.8571;-2.4828,1.3612,-1.6215;-2.0972,1.2563,-.1246;1.8209,-1.1322,-2.7064;-1.2639,2.0301,1.2296;-1.8431,2.0665,2.0007;-.9653,-1.4773,-1.2714;-1.5408,-.6932,-1.1352;-.5167,1.4487,1.4947;-.7012,-1.7536,-.3675;1.2989,-.4072,-2.3417;.485,-.8297,-1.97;2.5676,.8145,-.2537;2.5789,1.756,-.4665;2.131,.3808,-1.026;-.1236,-2.1587,1.2983;-.8842,-2.3057,1.8737;.23,-1.2797,1.5601;.8612,.3669,1.8045;1.5202,.5472,1.0875;1.3258,.5128,2.6382; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF112 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5476,.7759,-.8571;-2.4828,1.3612,-1.6216;-2.0972,1.2563,-.1246;1.8209,-1.1322,-2.7064;-1.2639,2.0301,1.2296;-1.8431,2.0665,2.0007;-.9653,-1.4773,-1.2714;-1.5408,-.6932,-1.1352;-.5167,1.4487,1.4947;-.7012,-1.7536,-.3675;1.2989,-.4072,-2.3417;.485,-.8297,-1.97;2.5676,.8145,-.2537;2.5789,1.756,-.4665;2.131,.3808,-1.026;-.1236,-2.1587,1.2983;-.8842,-2.3057,1.8737;.23,-1.2797,1.5601;.8612,.3669,1.8045;1.5202,.5472,1.0875;1.3258,.5128,2.6382; Optimization 7H2O-solo/ CONF112 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF112/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 1 1 1 3 4 5 5 7 7 7 9 10 11 11 13 13 13 16 16 18 19 19 2 3 8 5 11 6 9 8 10 12 19 16 12 15 14 15 20 17 18 19 20 21 0.965 0.9849 1.8026 1.7684 0.9649 0.965 0.9832 0.9821 0.9814 1.7351 1.779 1.809 0.9895 1.7448 0.9653 0.9874 1.7226 0.965 0.983 1.7803 0.9904 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 6 8 8 10 4 4 12 14 14 15 10 10 17 9 9 9 18 18 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 8 8 6 9 9 10 12 12 12 15 15 15 20 20 17 18 18 18 20 21 20 21 21 105.2233 109.5467 104.8786 110.2169 107.8069 105.2499 104.7572 104.3459 104.5377 105.435 111.4941 107.5675 105.1439 109.2713 105.7803 109.3651 99.2018 105.1305 105.3008 106.1773 115.5477 107.7525 115.3935 106.1077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 7 7 11 16 13 1 1 5 7 7 11 16 13 3 8 9 10 12 15 18 20 3 8 9 10 12 15 18 20 5 7 19 16 11 13 19 19 5 7 19 16 11 13 19 19 4 13 7 3 5 3 1 1 4 13 7 3 5 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.6924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9975 175.5806 178.1405 176.5431 177.8668 174.6813 175.6338 183.0487 179.5532 176.4684 184.1387 180.7649 178.3956 185.4742 177.9481 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 2 2 8 8 2 2 3 3 3 3 3 6 6 6 8 8 10 10 8 8 12 12 4 4 12 12 14 14 14 15 15 15 10 10 10 17 17 17 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 5 5 5 5 7 7 7 7 19 19 19 19 19 19 11 11 11 11 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 6 9 6 9 10 12 10 12 18 20 21 18 20 21 4 15 4 15 17 18 17 18 14 20 14 20 9 18 21 9 18 21 9 20 21 9 20 21 127.7602 -118.4774 -116.7053 -2.943 151.1906 42.144 39.0191 -70.0275 -37.2698 75.9847 -166.7906 80.5962 -166.1493 -48.9246 -165.9594 74.5624 84.7522 -34.726 56.0067 -53.3856 164.3912 54.9989 127.3295 -117.5188 -117.859 -2.7072 38.9897 149.9657 -85.3126 -73.0456 37.9304 162.6522 54.3266 -57.4595 -175.8822 -57.7396 -169.5256 72.0517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00019 0.00013 0.00061 0.00138 0.00181 0.00205 0.00230 0.00273 0.00357 0.00366 0.00426 0.00539 0.00607 0.00626 0.00725 0.00945 0.00980 0.01089 0.01135 0.01289 0.01318 0.01352 0.01377 0.01493 0.01520 0.01583 0.01695 0.01754 0.01800 0.01840 0.01844 0.01911 0.01927 0.01996 0.02033 0.02151 0.04450 0.05415 0.05696 0.06124 0.06588 0.06697 0.06747 0.41996 0.42783 0.43408 0.44393 0.44560 0.45230 0.45890 0.46597 0.52557 0.52610 0.52685 0.52702 0.52710 0.52720 Angle between quadratic step and forces= 83.25 degrees. 1 2 3 0.01671212 0.00020254 0.00000001 0.00013346 0.00003346 0.00003346 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.82357 1.86126 3.40646 3.34178 1.82345 1.82364 1.85793 1.85590 1.85456 3.27883 3.36176 3.41855 1.86996 3.29726 1.82408 1.86597 3.25518 1.82356 1.85755 3.36433 1.87161 1.82443 1.83649 1.91195 1.83048 1.92365 1.88159 1.83696 1.82836 1.82118 1.82453 1.84019 1.94594 1.87741 1.83511 1.90714 1.84621 1.90878 1.73140 1.83487 1.83785 1.85314 2.01669 1.88064 2.01400 1.85193 3.11877 3.10664 3.06446 3.10914 3.08126 3.10436 3.04876 3.06539 3.19480 3.13379 3.07995 3.21383 3.15494 3.11359 3.23714 3.10578 2.22984 -2.06782 -2.03689 -0.05136 2.63877 0.73555 0.68101 -1.22221 -0.65048 1.32618 -2.91105 1.40667 -2.89985 -0.85390 -2.89654 1.30136 1.47920 -0.60608 0.97750 -0.93175 2.86917 0.95991 2.22232 -2.05109 -2.05703 -0.04725 0.68050 2.61739 -1.48899 -1.27489 0.66201 2.83882 0.94818 -1.00286 -3.06972 -1.00775 -2.95878 1.25754 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00008 0.00015 -0.00005 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -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 -0.00009 -0.00024 -0.00099 0.00063 0.00006 0.00006 0.00044 -0.00010 0.00004 -0.00038 -0.00386 -0.00130 0.00007 -0.00133 -0.00007 0.00005 -0.00182 0.00004 -0.00002 -0.00121 0.00015 -0.00004 0.00036 0.00166 -0.00335 0.00905 0.00632 0.00121 0.00066 -0.00437 -0.00024 -0.00019 0.00247 0.00099 0.00064 0.00217 0.00190 -0.00164 0.00233 -0.00004 -0.01921 0.01033 0.00280 0.00384 0.00358 0.00008 -0.00087 -0.00046 0.00113 0.00302 -0.00212 0.00105 0.00119 0.00124 -0.00190 -0.00078 -0.00526 0.00137 0.00417 -0.00103 -0.00199 -0.00265 0.02362 0.03323 0.02352 0.03313 -0.02861 -0.02687 -0.02795 -0.02621 -0.03033 -0.02964 -0.02186 -0.01488 -0.01418 -0.00641 0.00256 -0.00195 0.00366 -0.00086 0.00187 0.00094 -0.00251 -0.00343 -0.00086 0.00304 0.00054 0.00444 0.00762 -0.00818 -0.00257 0.00475 -0.01105 -0.00544 0.01495 0.00932 0.00437 0.01551 0.00988 0.00494 -0.00009 -0.00023 -0.00099 0.00063 0.00006 0.00006 0.00044 -0.00009 0.00004 -0.00037 -0.00386 -0.00130 0.00007 -0.00132 -0.00007 0.00006 -0.00182 0.00004 -0.00003 -0.00123 0.00015 -0.00004 0.00036 0.00170 -0.00344 0.00904 0.00620 0.00119 0.00063 -0.00439 -0.00021 -0.00019 0.00249 0.00099 0.00063 0.00218 0.00188 -0.00163 0.00228 -0.00003 -0.01923 0.01034 0.00277 0.00388 0.00356 0.00005 -0.00099 -0.00055 0.00102 0.00299 -0.00215 0.00100 0.00114 0.00120 -0.00190 -0.00085 -0.00530 0.00132 0.00418 -0.00098 -0.00198 -0.00266 0.02361 0.03327 0.02350 0.03316 -0.02861 -0.02686 -0.02791 -0.02617 -0.03030 -0.02968 -0.02187 -0.01484 -0.01422 -0.00641 0.00254 -0.00200 0.00367 -0.00087 0.00188 0.00097 -0.00252 -0.00344 -0.00086 0.00302 0.00056 0.00444 0.00765 -0.00819 -0.00258 0.00479 -0.01105 -0.00544 0.01490 0.00932 0.00436 0.01549 0.00991 0.00495 1.82348 1.86102 3.40547 3.34241 1.82352 1.82370 1.85837 1.85580 1.85461 3.27846 3.35790 3.41725 1.87003 3.29594 1.82400 1.86603 3.25336 1.82360 1.85751 3.36311 1.87176 1.82439 1.83686 1.91365 1.82704 1.93269 1.88779 1.83814 1.82899 1.81679 1.82432 1.83999 1.94843 1.87839 1.83574 1.90932 1.84809 1.90715 1.73368 1.83484 1.81862 1.86348 2.01946 1.88452 2.01755 1.85198 3.11778 3.10609 3.06548 3.11212 3.07911 3.10536 3.04991 3.06659 3.19291 3.13295 3.07465 3.21515 3.15912 3.11261 3.23516 3.10312 2.25345 -2.03455 -2.01339 -0.01820 2.61017 0.70869 0.65310 -1.24838 -0.68078 1.29650 -2.93291 1.39183 -2.91408 -0.86030 -2.89400 1.29936 1.48287 -0.60695 0.97938 -0.93079 2.86664 0.95648 2.22146 -2.04807 -2.05647 -0.04281 0.68815 2.60921 -1.49156 -1.27009 0.65096 2.83338 0.96307 -0.99353 -3.06537 -0.99226 -2.94887 1.26249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000023 0.070092 0.016731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.701981e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 375.8728651825 21 21 21 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) -0.0160319409 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964991 0.000000 0.984934 1.549337 0.000000 5.113258 5.090787 5.265180 0.000000 2.752317 3.172112 1.768394 5.916829 0.000000 3.213827 3.745288 2.288664 6.768548 0.965029 0.000000 2.784315 3.237659 3.173094 3.152946 4.318089 4.902561 0.000000 1.802623 2.311850 2.265242 3.736685 3.617394 4.188190 0.982098 0.000000 3.179330 3.685659 2.270955 5.456609 0.983174 1.548235 4.051370 3.543001 0.000000 3.169784 3.801160 3.326731 3.495369 4.145342 4.637364 0.981393 1.555206 3.708970 0.000000 4.289542 4.236455 4.383646 0.964930 5.026242 5.903192 2.723426 3.098669 4.632341 3.116184 0.000000 3.607432 3.705319 3.797954 1.555160 4.634101 5.438215 1.735084 2.195328 4.265971 2.197387 0.989538 0.000000 5.150811 5.260793 4.687415 3.219136 4.284652 5.109166 4.332275 4.464198 3.601616 4.158459 2.731590 3.160096 0.000000 5.233967 5.206796 4.715119 3.732768 4.209387 5.073159 4.864423 4.839195 3.677349 4.804757 3.135952 3.651153 0.965262 0.000000 4.698306 4.754241 4.410924 2.282397 4.396933 5.272098 3.619286 3.827214 3.808401 3.606977 1.744835 2.250755 0.987430 1.550724 0.000000 4.374143 5.145932 4.193017 4.568658 4.341728 4.615353 2.788550 3.174531 3.634016 1.809017 4.282611 3.580260 4.300124 5.073685 4.115121 0.000000 4.440806 5.312141 4.260587 5.447241 4.399827 4.477914 3.253416 3.476303 3.791380 2.315474 5.112737 4.339057 5.116313 5.828107 4.971598 0.964985 0.000000 4.217060 4.945362 3.832138 4.555892 3.646310 3.960857 3.079815 3.277861 2.829457 2.192599 4.138595 3.567811 3.624894 4.340436 3.613670 0.982971 1.546806 0.000000 4.344141 4.889664 3.642070 4.849441 2.759102 3.199994 4.024725 3.941519 1.778967 3.414022 4.240518 3.977512 2.710778 3.168124 3.102253 2.757710 3.192902 1.780328 0.000000 4.514576 4.901619 3.880453 4.159916 3.157617 3.801819 3.980054 3.981116 2.264381 3.513650 3.566431 3.509449 1.722568 2.235287 2.206215 3.173128 3.813012 2.285990 0.990415 0.000000 5.223929 5.776711 4.461247 5.613906 3.315533 3.586361 4.949139 4.889798 2.361822 4.275422 5.064217 4.872849 3.161687 3.571351 3.753876 3.321551 3.662310 2.361319 0.965448 1.563200 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1625,-1.4836,-.8866;-1.9932,-1.817,-1.7762;-2.1617,-.5025,-.9736;2.926,-1.7599,-.4668;-2.1276,1.2645,-1.0356;-2.9313,1.6275,-.6437;.0274,-2.0267,.7448;-.7539,-1.8553,.1751;-1.3956,1.5716,-.4555;.0133,-1.3068,1.4117;2.1263,-1.4079,-.8765;1.3872,-1.6563,-.2673;2.1565,1.3209,-.9956;1.9788,1.5466,-1.9171;2.1692,.3339,-.9696;.0389,.1041,2.5436;-.8039,.1547,3.011;.0116,.834,1.8857;.0216,1.9925,.534;.8159,1.7978,-.0247;.0925,2.9218,.7857; 1.0434198 0.9456349 0.8162009 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= 238 RedAO= T EigKep= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359453860906 -535.359453861 1 5.335143536973e+02 -2.018076068320e+03 5.733360373255e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 28441 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.94D+01 1.20D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.08D+00 1.65D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.08D-02 1.01D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.05D-05 5.62D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.85D-08 2.46D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.58D-11 8.15D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.68D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.326 -0.177 77.081 -0.839 0.354 74.276 69.833 -0.734 71.147 -0.950 0.557 69.303 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1805.300S Mon Apr 24 19:34:23 2023 -19.13088 -19.12416 -19.12379 -19.12257 -19.12142 -19.12107 -19.11001 -1.02747 -1.01653 -1.01480 -1.01222 -1.00267 -0.99969 -0.98958 -0.54231 -0.53262 -0.53084 -0.53004 -0.52963 -0.52827 -0.52115 -0.43431 -0.42486 -0.41886 -0.39671 -0.38957 -0.38593 -0.37060 -0.33202 -0.32497 -0.32344 -0.32244 -0.32149 -0.31946 -0.31288 0.00551 0.04550 0.04860 0.05383 0.08086 0.08802 0.10826 0.11247 0.11514 0.13298 0.13388 0.14535 0.14852 0.15414 0.15911 0.16942 0.17747 0.17952 0.18603 0.20166 0.21146 0.21619 0.22378 0.22886 0.23602 0.24799 0.25191 0.25995 0.26608 0.27481 0.28212 0.28791 0.28944 0.29130 0.30737 0.33730 0.35611 0.36617 0.38595 0.40353 0.45154 0.45920 0.49380 0.50316 0.50992 0.52226 0.54520 0.56096 0.57277 0.59430 0.60480 0.61324 0.62556 0.63696 0.65212 0.65988 0.93445 0.95146 0.96947 0.97179 0.97336 0.99180 0.99851 1.00674 1.01384 1.03130 1.03369 1.04870 1.05937 1.06750 1.08763 1.09337 1.09917 1.10838 1.12070 1.12117 1.13972 1.20658 1.22207 1.24527 1.27200 1.28061 1.29822 1.30224 1.31091 1.32202 1.32523 1.33215 1.35384 1.37155 1.38449 1.38812 1.41380 1.41433 1.42438 1.46215 1.46632 1.52222 1.56718 1.58798 1.60306 1.62271 1.64545 1.65126 1.66912 1.69293 1.72017 1.74078 1.76222 1.77236 1.81499 1.84300 2.01327 2.02454 2.03105 2.03275 2.03830 2.05370 2.25748 2.28083 2.29760 2.30390 2.33904 2.37811 2.38165 2.42274 2.56221 2.57086 2.57509 2.59733 2.60184 2.62370 2.69436 2.70914 2.72437 2.74935 2.76772 2.78875 2.79866 2.81776 3.07358 3.07883 3.07988 3.09579 3.09886 3.10373 3.11370 3.12146 3.12579 3.13645 3.15340 3.16341 3.16608 3.18501 3.28919 3.29598 3.30509 3.32147 3.32763 3.33274 3.35610 3.65907 3.68391 3.70052 3.70935 3.73155 3.74025 3.75181 3.89240 3.90289 3.90696 3.90907 3.91682 3.92994 3.93977 4.98642 4.99542 5.00028 5.01256 5.01511 5.03403 5.05837 5.36802 5.38463 5.39798 5.39963 5.41291 5.44349 5.47574 5.64713 5.65653 5.65852 5.66708 5.67559 5.68749 5.74670 49.87192 49.87873 49.88402 49.90538 49.91132 49.93897 49.95335 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 O H H H O H O H H H O H O H H O H H O H H -0.732450 0.310153 0.418701 0.322335 -0.746782 0.320993 -0.806572 0.409951 0.423058 0.404003 -0.763030 0.425949 -0.739557 0.312635 0.429726 -0.739777 0.317329 0.411905 -0.751063 0.439326 0.333167 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.003596 -0.002731 0.007381 -0.014746 0.002805 -0.010543 0.021430 0.00000 -6.72059484e-01 2.31007890e+00 -2.56072173e-01 7.53264439e+01 -1.76839703e-01 7.70813766e+01 -8.38774597e-01 3.53832307e-01 7.42758746e+01 -22.3645 -14.1171 -6.0742 -0.0012 -0.0010 -0.0005 6.1945 18.5750 37.8554 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.8688 17.7455 36.8284 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5476,.7759,-.8571;-2.4828,1.3612,-1.6215;-2.0972,1.2563,-.1246;1.8209,-1.1322,-2.7064;-1.2639,2.0301,1.2296;-1.8431,2.0665,2.0007;-.9653,-1.4773,-1.2714;-1.5408,-.6932,-1.1352;-.5167,1.4487,1.4947;-.7012,-1.7536,-.3675;1.2989,-.4072,-2.3417;.485,-.8297,-1.97;2.5676,.8145,-.2537;2.5789,1.756,-.4665;2.131,.3808,-1.026;-.1236,-2.1587,1.2983;-.8842,-2.3057,1.8737;.23,-1.2797,1.5601;.8612,.3669,1.8045;1.5202,.5472,1.0875;1.3258,.5128,2.6382; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5476,.7759,-.8571;-2.4828,1.3612,-1.6216;-2.0972,1.2563,-.1246;1.8209,-1.1322,-2.7064;-1.2639,2.0301,1.2296;-1.8431,2.0665,2.0007;-.9653,-1.4773,-1.2714;-1.5408,-.6932,-1.1352;-.5167,1.4487,1.4947;-.7012,-1.7536,-.3675;1.2989,-.4072,-2.3417;.485,-.8297,-1.97;2.5676,.8145,-.2537;2.5789,1.756,-.4665;2.131,.3808,-1.026;-.1236,-2.1587,1.2983;-.8842,-2.3057,1.8737;.23,-1.2797,1.5601;.8612,.3669,1.8045;1.5202,.5472,1.0875;1.3258,.5128,2.6382; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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-solo/ CONF112 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 375.8728651825 21 21 21 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) -0.0160319409 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964991 0.000000 0.984934 1.549337 0.000000 5.113258 5.090787 5.265180 0.000000 2.752317 3.172112 1.768394 5.916829 0.000000 3.213827 3.745288 2.288664 6.768548 0.965029 0.000000 2.784315 3.237659 3.173094 3.152946 4.318089 4.902561 0.000000 1.802623 2.311850 2.265242 3.736685 3.617394 4.188190 0.982098 0.000000 3.179330 3.685659 2.270955 5.456609 0.983174 1.548235 4.051370 3.543001 0.000000 3.169784 3.801160 3.326731 3.495369 4.145342 4.637364 0.981393 1.555206 3.708970 0.000000 4.289542 4.236455 4.383646 0.964930 5.026242 5.903192 2.723426 3.098669 4.632341 3.116184 0.000000 3.607432 3.705319 3.797954 1.555160 4.634101 5.438215 1.735084 2.195328 4.265971 2.197387 0.989538 0.000000 5.150811 5.260793 4.687415 3.219136 4.284652 5.109166 4.332275 4.464198 3.601616 4.158459 2.731590 3.160096 0.000000 5.233967 5.206796 4.715119 3.732768 4.209387 5.073159 4.864423 4.839195 3.677349 4.804757 3.135952 3.651153 0.965262 0.000000 4.698306 4.754241 4.410924 2.282397 4.396933 5.272098 3.619286 3.827214 3.808401 3.606977 1.744835 2.250755 0.987430 1.550724 0.000000 4.374143 5.145932 4.193017 4.568658 4.341728 4.615353 2.788550 3.174531 3.634016 1.809017 4.282611 3.580260 4.300124 5.073685 4.115121 0.000000 4.440806 5.312141 4.260587 5.447241 4.399827 4.477914 3.253416 3.476303 3.791380 2.315474 5.112737 4.339057 5.116313 5.828107 4.971598 0.964985 0.000000 4.217060 4.945362 3.832138 4.555892 3.646310 3.960857 3.079815 3.277861 2.829457 2.192599 4.138595 3.567811 3.624894 4.340436 3.613670 0.982971 1.546806 0.000000 4.344141 4.889664 3.642070 4.849441 2.759102 3.199994 4.024725 3.941519 1.778967 3.414022 4.240518 3.977512 2.710778 3.168124 3.102253 2.757710 3.192902 1.780328 0.000000 4.514576 4.901619 3.880453 4.159916 3.157617 3.801819 3.980054 3.981116 2.264381 3.513650 3.566431 3.509449 1.722568 2.235287 2.206215 3.173128 3.813012 2.285990 0.990415 0.000000 5.223929 5.776711 4.461247 5.613906 3.315533 3.586361 4.949139 4.889798 2.361822 4.275422 5.064217 4.872849 3.161687 3.571351 3.753876 3.321551 3.662310 2.361319 0.965448 1.563200 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1625,-1.4836,-.8866;-1.9932,-1.817,-1.7762;-2.1617,-.5025,-.9736;2.926,-1.7599,-.4668;-2.1276,1.2645,-1.0356;-2.9313,1.6275,-.6437;.0274,-2.0267,.7448;-.7539,-1.8553,.1751;-1.3956,1.5716,-.4555;.0133,-1.3068,1.4117;2.1263,-1.4079,-.8765;1.3872,-1.6563,-.2673;2.1565,1.3209,-.9956;1.9788,1.5466,-1.9171;2.1692,.3339,-.9696;.0389,.1041,2.5436;-.8039,.1547,3.011;.0116,.834,1.8857;.0216,1.9925,.534;.8159,1.7978,-.0247;.0925,2.9218,.7857; 1.0434198 0.9456349 0.8162009 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= 238 RedAO= T EigKep= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359453860917 -535.359453861 1 5.335143508929e+02 -2.018076067421e+03 5.733360392310e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT42.400S Mon Apr 24 19:34:29 2023 -19.13088 -19.12416 -19.12379 -19.12257 -19.12142 -19.12107 -19.11001 -1.02747 -1.01653 -1.01480 -1.01222 -1.00267 -0.99969 -0.98958 -0.54231 -0.53262 -0.53084 -0.53004 -0.52963 -0.52827 -0.52115 -0.43431 -0.42486 -0.41886 -0.39671 -0.38957 -0.38593 -0.37060 -0.33202 -0.32497 -0.32344 -0.32244 -0.32149 -0.31946 -0.31288 0.00551 0.04550 0.04860 0.05383 0.08086 0.08802 0.10826 0.11247 0.11514 0.13298 0.13388 0.14535 0.14852 0.15414 0.15911 0.16942 0.17747 0.17952 0.18603 0.20166 0.21146 0.21619 0.22378 0.22886 0.23602 0.24799 0.25191 0.25995 0.26608 0.27481 0.28212 0.28791 0.28944 0.29130 0.30737 0.33730 0.35611 0.36617 0.38595 0.40353 0.45154 0.45920 0.49380 0.50316 0.50992 0.52226 0.54520 0.56096 0.57277 0.59430 0.60480 0.61324 0.62556 0.63696 0.65212 0.65988 0.93445 0.95146 0.96947 0.97179 0.97336 0.99180 0.99851 1.00674 1.01384 1.03130 1.03369 1.04870 1.05937 1.06750 1.08763 1.09337 1.09917 1.10838 1.12070 1.12117 1.13972 1.20658 1.22207 1.24527 1.27200 1.28061 1.29822 1.30224 1.31091 1.32202 1.32523 1.33215 1.35384 1.37155 1.38449 1.38812 1.41380 1.41433 1.42438 1.46215 1.46632 1.52222 1.56718 1.58798 1.60306 1.62271 1.64545 1.65126 1.66912 1.69293 1.72017 1.74078 1.76222 1.77236 1.81499 1.84300 2.01327 2.02454 2.03105 2.03275 2.03830 2.05370 2.25748 2.28083 2.29760 2.30390 2.33904 2.37811 2.38165 2.42274 2.56221 2.57086 2.57509 2.59733 2.60184 2.62370 2.69436 2.70914 2.72437 2.74935 2.76772 2.78875 2.79866 2.81776 3.07358 3.07883 3.07988 3.09579 3.09886 3.10373 3.11370 3.12146 3.12579 3.13645 3.15340 3.16341 3.16608 3.18501 3.28919 3.29598 3.30509 3.32147 3.32763 3.33274 3.35610 3.65907 3.68391 3.70052 3.70935 3.73155 3.74025 3.75181 3.89240 3.90289 3.90696 3.90907 3.91682 3.92994 3.93977 4.98642 4.99542 5.00028 5.01256 5.01511 5.03403 5.05837 5.36802 5.38463 5.39798 5.39963 5.41291 5.44349 5.47574 5.64713 5.65653 5.65852 5.66708 5.67559 5.68749 5.74670 49.87192 49.87873 49.88402 49.90538 49.91132 49.93897 49.95335 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 O H H H O H O H H H O H O H H O H H O H H -0.732450 0.310153 0.418701 0.322335 -0.746782 0.320993 -0.806572 0.409951 0.423058 0.404003 -0.763030 0.425949 -0.739557 0.312635 0.429726 -0.739777 0.317329 0.411905 -0.751063 0.439326 0.333167 -0.00000 -1.7082 5.8716 -0.6509 6.1496 -44.8114 -44.8655 -45.7186 -8.4404 -5.5724 6.1683 0.3204 0.2663 -0.5867 -8.4404 -5.5724 6.1683 -1.9790 59.7162 -12.0347 0.3114 1.9764 6.5720 -17.4132 6.4061 -2.6748 -16.3983 -737.3950 -632.4957 -468.4241 -163.0952 0.6512 -26.1205 61.2318 -67.8069 10.2832 -232.5220 -204.3647 -187.6400 1.2212 6.7249 43.8001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3594539 RMSD=5.984e-10 Dipole=0.4650826,1.364797,1.942866 Quadrupole=-4.5803737,-4.1167927,8.6971664,-0.3851277,-4.5476784,-0.319514 PG=C01 [X(H14O7)] 0 -2.5476453879 0.7759216041 -0.8570733389 0 -2.4827965911 1.3612230008 -1.6215495301 0 -2.0971999829 1.2562675805 -0.1246378355 0 1.8209103691 -1.1322167195 -2.7064344338 0 -1.2639054203 2.0300899733 1.2296283584 0 -1.8430705717 2.0664571806 2.00068412 0 -0.9652631812 -1.4772514588 -1.2714231064 0 -1.5408289731 -0.6932355076 -1.1351866273 0 -0.5166697829 1.4486898915 1.4946628434 0 -0.7011908486 -1.7535999975 -0.3675264716 0 1.298936191 -0.4072300977 -2.3417047952 0 0.4849779038 -0.8297299722 -1.9700174525 0 2.5675636554 0.8144893525 -0.2537464491 0 2.5788901488 1.7559538617 -0.4664578947 0 2.1309689678 0.3807909672 -1.0259562172 0 -0.1236478653 -2.1586688844 1.2982779341 0 -0.8842163596 -2.305748494 1.8736904408 0 0.2299974181 -1.2796854936 1.5601100537 0 0.8612126371 0.3669496163 1.8045029765 0 1.5202455718 0.5472377234 1.0874995918 0 1.3257807648 0.5127611819 2.6381731639 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5476,.7759,-.8571;-2.4828,1.3612,-1.6216;-2.0972,1.2563,-.1246;1.8209,-1.1322,-2.7064;-1.2639,2.0301,1.2296;-1.8431,2.0665,2.0007;-.9653,-1.4773,-1.2714;-1.5408,-.6932,-1.1352;-.5167,1.4487,1.4947;-.7012,-1.7536,-.3675;1.2989,-.4072,-2.3417;.485,-.8297,-1.97;2.5676,.8145,-.2537;2.5789,1.756,-.4665;2.131,.3808,-1.026;-.1236,-2.1587,1.2983;-.8842,-2.3057,1.8737;.23,-1.2797,1.5601;.8612,.3669,1.8045;1.5202,.5472,1.0875;1.3258,.5128,2.6382; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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-solo/ CONF112 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 375.8728651825 21 21 21 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) -0.0160319409 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964991 0.000000 0.984934 1.549337 0.000000 5.113258 5.090787 5.265180 0.000000 2.752317 3.172112 1.768394 5.916829 0.000000 3.213827 3.745288 2.288664 6.768548 0.965029 0.000000 2.784315 3.237659 3.173094 3.152946 4.318089 4.902561 0.000000 1.802623 2.311850 2.265242 3.736685 3.617394 4.188190 0.982098 0.000000 3.179330 3.685659 2.270955 5.456609 0.983174 1.548235 4.051370 3.543001 0.000000 3.169784 3.801160 3.326731 3.495369 4.145342 4.637364 0.981393 1.555206 3.708970 0.000000 4.289542 4.236455 4.383646 0.964930 5.026242 5.903192 2.723426 3.098669 4.632341 3.116184 0.000000 3.607432 3.705319 3.797954 1.555160 4.634101 5.438215 1.735084 2.195328 4.265971 2.197387 0.989538 0.000000 5.150811 5.260793 4.687415 3.219136 4.284652 5.109166 4.332275 4.464198 3.601616 4.158459 2.731590 3.160096 0.000000 5.233967 5.206796 4.715119 3.732768 4.209387 5.073159 4.864423 4.839195 3.677349 4.804757 3.135952 3.651153 0.965262 0.000000 4.698306 4.754241 4.410924 2.282397 4.396933 5.272098 3.619286 3.827214 3.808401 3.606977 1.744835 2.250755 0.987430 1.550724 0.000000 4.374143 5.145932 4.193017 4.568658 4.341728 4.615353 2.788550 3.174531 3.634016 1.809017 4.282611 3.580260 4.300124 5.073685 4.115121 0.000000 4.440806 5.312141 4.260587 5.447241 4.399827 4.477914 3.253416 3.476303 3.791380 2.315474 5.112737 4.339057 5.116313 5.828107 4.971598 0.964985 0.000000 4.217060 4.945362 3.832138 4.555892 3.646310 3.960857 3.079815 3.277861 2.829457 2.192599 4.138595 3.567811 3.624894 4.340436 3.613670 0.982971 1.546806 0.000000 4.344141 4.889664 3.642070 4.849441 2.759102 3.199994 4.024725 3.941519 1.778967 3.414022 4.240518 3.977512 2.710778 3.168124 3.102253 2.757710 3.192902 1.780328 0.000000 4.514576 4.901619 3.880453 4.159916 3.157617 3.801819 3.980054 3.981116 2.264381 3.513650 3.566431 3.509449 1.722568 2.235287 2.206215 3.173128 3.813012 2.285990 0.990415 0.000000 5.223929 5.776711 4.461247 5.613906 3.315533 3.586361 4.949139 4.889798 2.361822 4.275422 5.064217 4.872849 3.161687 3.571351 3.753876 3.321551 3.662310 2.361319 0.965448 1.563200 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1625,-1.4836,-.8866;-1.9932,-1.817,-1.7762;-2.1617,-.5025,-.9736;2.926,-1.7599,-.4668;-2.1276,1.2645,-1.0356;-2.9313,1.6275,-.6437;.0274,-2.0267,.7448;-.7539,-1.8553,.1751;-1.3956,1.5716,-.4555;.0133,-1.3068,1.4117;2.1263,-1.4079,-.8765;1.3872,-1.6563,-.2673;2.1565,1.3209,-.9956;1.9788,1.5466,-1.9171;2.1692,.3339,-.9696;.0389,.1041,2.5436;-.8039,.1547,3.011;.0116,.834,1.8857;.0216,1.9925,.534;.8159,1.7978,-.0247;.0925,2.9218,.7857; 1.0434198 0.9456349 0.8162009 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= 238 RedAO= T EigKep= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359453860917 -535.359453861 1 5.335143508929e+02 -2.018076067421e+03 5.733360392310e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.7891 159.18 0.0304 0.000 35 36 0.68923 35 38 0.10040 -535.073211307 2 Singlet-A 7.8968 157.01 0.0077 0.000 32 36 0.13555 33 36 0.18155 34 36 0.63875 3 Singlet-A 7.9790 155.39 0.0276 0.000 30 36 -0.10064 31 36 -0.11732 32 36 0.26191 33 36 0.56490 34 36 -0.23162 4 Singlet-A 8.0191 154.61 0.0333 0.000 31 36 -0.27835 32 36 0.52972 33 36 -0.31129 33 38 -0.11140 5 Singlet-A 8.0432 154.15 0.1008 0.000 30 36 -0.35955 31 36 0.51340 31 37 -0.12727 32 36 0.23999 6 Singlet-A 8.0722 153.59 0.1692 0.000 30 36 0.56248 31 36 0.32161 32 36 0.17444 32 37 -0.13937 7 Singlet-A 8.2281 150.68 0.1539 0.000 29 36 0.68141 29 38 -0.11108 8 Singlet-A 8.9358 138.75 0.0165 0.000 32 36 -0.13222 32 38 0.16386 33 37 -0.11794 33 38 -0.16204 35 37 0.56509 35 38 0.16237 35 40 0.10949 9 Singlet-A 8.9512 138.51 0.0207 0.000 31 37 0.11243 32 37 0.22605 32 40 0.10252 33 37 -0.10296 33 38 -0.16520 34 37 -0.11113 35 36 -0.10775 35 37 -0.17902 35 38 0.52867 10 Singlet-A 9.0480 137.03 0.0377 0.000 31 37 0.30185 31 38 -0.15713 32 37 0.34096 32 38 -0.11809 33 37 0.12338 33 38 -0.10503 34 37 -0.13612 34 39 0.16912 35 37 0.22430 35 38 -0.24774 11 Singlet-A 9.0571 136.89 0.0298 0.000 31 39 0.20614 34 36 -0.13262 34 37 0.32508 34 38 -0.23346 34 39 0.43485 35 37 -0.11033 12 Singlet-A 9.0957 136.31 0.0059 0.000 28 36 0.15846 30 36 0.15052 30 39 0.17567 31 37 -0.24759 32 37 0.30140 33 37 0.33770 33 38 0.13851 34 37 0.21440 35 38 0.14860 13 Singlet-A 9.1159 136.01 0.0197 0.000 31 37 0.21375 32 37 -0.22618 32 38 -0.19468 33 37 0.15426 33 38 0.33106 33 40 0.10739 34 37 -0.14906 35 37 0.20633 35 38 0.27219 35 39 0.11680 14 Singlet-A 9.1405 135.64 0.0436 0.000 28 36 0.15518 30 37 0.53109 30 40 -0.12179 31 36 -0.10009 32 39 0.15420 33 39 0.10528 34 39 0.14286 35 39 0.13711 15 Singlet-A 9.1669 135.25 0.0075 0.000 30 37 -0.14092 33 38 -0.15257 35 39 0.63356 16 Singlet-A 9.2238 134.42 0.0253 0.000 28 36 -0.20482 29 38 -0.14300 31 38 -0.26929 32 38 0.27070 33 37 -0.10485 33 38 0.28593 34 38 0.35467 35 39 0.10662 17 Singlet-A 9.2708 133.74 0.0222 0.000 28 36 0.23729 30 37 -0.16755 31 38 0.10812 31 39 0.16333 32 38 0.22846 33 37 0.19994 33 38 -0.12819 34 37 -0.25492 34 38 0.24677 34 39 0.28973 18 Singlet-A 9.3013 133.30 0.0040 0.000 28 36 0.12161 29 37 -0.11833 31 37 0.31139 32 37 -0.12216 33 37 0.18672 33 38 -0.21208 34 37 0.41752 34 38 0.20268 19 Singlet-A 9.3237 132.98 0.0250 0.000 31 37 -0.11125 31 38 0.21421 32 38 -0.35531 33 37 -0.31153 34 37 0.11076 34 38 0.36553 34 39 0.14961 20 Singlet-A 9.3386 132.77 0.0125 0.000 28 36 0.33795 31 37 0.24737 31 38 0.18142 31 39 0.11406 32 37 0.21637 32 38 0.16733 33 37 -0.26530 33 38 0.24124 34 38 -0.10456 PT1639.400S Mon Apr 24 19:37:54 2023 -19.13088 -19.12416 -19.12379 -19.12257 -19.12142 -19.12107 -19.11001 -1.02747 -1.01653 -1.01480 -1.01222 -1.00267 -0.99969 -0.98958 -0.54231 -0.53262 -0.53084 -0.53004 -0.52963 -0.52827 -0.52115 -0.43431 -0.42486 -0.41886 -0.39671 -0.38957 -0.38593 -0.37060 -0.33202 -0.32497 -0.32344 -0.32244 -0.32149 -0.31946 -0.31288 0.00551 0.04550 0.04860 0.05383 0.08086 0.08802 0.10826 0.11247 0.11514 0.13298 0.13388 0.14535 0.14852 0.15414 0.15911 0.16942 0.17747 0.17952 0.18603 0.20166 0.21146 0.21619 0.22378 0.22886 0.23602 0.24799 0.25191 0.25995 0.26608 0.27481 0.28212 0.28791 0.28944 0.29130 0.30737 0.33730 0.35611 0.36617 0.38595 0.40353 0.45154 0.45920 0.49380 0.50316 0.50992 0.52226 0.54520 0.56096 0.57277 0.59430 0.60480 0.61324 0.62556 0.63696 0.65212 0.65988 0.93445 0.95146 0.96947 0.97179 0.97336 0.99180 0.99851 1.00674 1.01384 1.03130 1.03369 1.04870 1.05937 1.06750 1.08763 1.09337 1.09917 1.10838 1.12070 1.12117 1.13972 1.20658 1.22207 1.24527 1.27200 1.28061 1.29822 1.30224 1.31091 1.32202 1.32523 1.33215 1.35384 1.37155 1.38449 1.38812 1.41380 1.41433 1.42438 1.46215 1.46632 1.52222 1.56718 1.58798 1.60306 1.62271 1.64545 1.65126 1.66912 1.69293 1.72017 1.74078 1.76222 1.77236 1.81499 1.84300 2.01327 2.02454 2.03105 2.03275 2.03830 2.05370 2.25748 2.28083 2.29760 2.30390 2.33904 2.37811 2.38165 2.42274 2.56221 2.57086 2.57509 2.59733 2.60184 2.62370 2.69436 2.70914 2.72437 2.74935 2.76772 2.78875 2.79866 2.81776 3.07358 3.07883 3.07988 3.09579 3.09886 3.10373 3.11370 3.12146 3.12579 3.13645 3.15340 3.16341 3.16608 3.18501 3.28919 3.29598 3.30509 3.32147 3.32763 3.33274 3.35610 3.65907 3.68391 3.70052 3.70935 3.73155 3.74025 3.75181 3.89240 3.90289 3.90696 3.90907 3.91682 3.92994 3.93977 4.98642 4.99542 5.00028 5.01256 5.01511 5.03403 5.05837 5.36802 5.38463 5.39798 5.39963 5.41291 5.44349 5.47574 5.64713 5.65653 5.65852 5.66708 5.67559 5.68749 5.74670 49.87192 49.87873 49.88402 49.90538 49.91132 49.93897 49.95335 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 O H H H O H O H H H O H O H H O H H O H H -0.732450 0.310153 0.418701 0.322335 -0.746782 0.320993 -0.806572 0.409951 0.423058 0.404003 -0.763030 0.425949 -0.739557 0.312635 0.429726 -0.739777 0.317329 0.411905 -0.751063 0.439326 0.333167 0.00000 -1.7082 5.8716 -0.6509 6.1496 -44.8114 -44.8655 -45.7186 -8.4404 -5.5724 6.1683 0.3204 0.2663 -0.5867 -8.4404 -5.5724 6.1683 -1.9790 59.7162 -12.0347 0.3114 1.9764 6.5720 -17.4132 6.4061 -2.6748 -16.3983 -737.3950 -632.4957 -468.4241 -163.0952 0.6512 -26.1205 61.2318 -67.8069 10.2832 -232.5220 -204.3647 -187.6400 1.2212 6.7249 43.8001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3594539 RMSD=5.984e-10 PG=C01 [X(H14O7)] 0 -2.5476453879 0.7759216041 -0.8570733389 0 -2.4827965911 1.3612230008 -1.6215495301 0 -2.0971999829 1.2562675805 -0.1246378355 0 1.8209103691 -1.1322167195 -2.7064344338 0 -1.2639054203 2.0300899733 1.2296283584 0 -1.8430705717 2.0664571806 2.00068412 0 -0.9652631812 -1.4772514588 -1.2714231064 0 -1.5408289731 -0.6932355076 -1.1351866273 0 -0.5166697829 1.4486898915 1.4946628434 0 -0.7011908486 -1.7535999975 -0.3675264716 0 1.298936191 -0.4072300977 -2.3417047952 0 0.4849779038 -0.8297299722 -1.9700174525 0 2.5675636554 0.8144893525 -0.2537464491 0 2.5788901488 1.7559538617 -0.4664578947 0 2.1309689678 0.3807909672 -1.0259562172 0 -0.1236478653 -2.1586688844 1.2982779341 0 -0.8842163596 -2.305748494 1.8736904408 0 0.2299974181 -1.2796854936 1.5601100537 0 0.8612126371 0.3669496163 1.8045029765 0 1.5202455718 0.5472377234 1.0874995918 0 1.3257807648 0.5127611819 2.6381731639 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5476,.7759,-.8571;-2.4828,1.3612,-1.6216;-2.0972,1.2563,-.1246;1.8209,-1.1322,-2.7064;-1.2639,2.0301,1.2296;-1.8431,2.0665,2.0007;-.9653,-1.4773,-1.2714;-1.5408,-.6932,-1.1352;-.5167,1.4487,1.4947;-.7012,-1.7536,-.3675;1.2989,-.4072,-2.3417;.485,-.8297,-1.97;2.5676,.8145,-.2537;2.5789,1.756,-.4665;2.131,.3808,-1.026;-.1236,-2.1587,1.2983;-.8842,-2.3057,1.8737;.23,-1.2797,1.5601;.8612,.3669,1.8045;1.5202,.5472,1.0875;1.3258,.5128,2.6382; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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-solo/ CONF112 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 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 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 375.8728651825 21 21 21 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) -0.0160319409 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964991 0.000000 0.984934 1.549337 0.000000 5.113258 5.090787 5.265180 0.000000 2.752317 3.172112 1.768394 5.916829 0.000000 3.213827 3.745288 2.288664 6.768548 0.965029 0.000000 2.784315 3.237659 3.173094 3.152946 4.318089 4.902561 0.000000 1.802623 2.311850 2.265242 3.736685 3.617394 4.188190 0.982098 0.000000 3.179330 3.685659 2.270955 5.456609 0.983174 1.548235 4.051370 3.543001 0.000000 3.169784 3.801160 3.326731 3.495369 4.145342 4.637364 0.981393 1.555206 3.708970 0.000000 4.289542 4.236455 4.383646 0.964930 5.026242 5.903192 2.723426 3.098669 4.632341 3.116184 0.000000 3.607432 3.705319 3.797954 1.555160 4.634101 5.438215 1.735084 2.195328 4.265971 2.197387 0.989538 0.000000 5.150811 5.260793 4.687415 3.219136 4.284652 5.109166 4.332275 4.464198 3.601616 4.158459 2.731590 3.160096 0.000000 5.233967 5.206796 4.715119 3.732768 4.209387 5.073159 4.864423 4.839195 3.677349 4.804757 3.135952 3.651153 0.965262 0.000000 4.698306 4.754241 4.410924 2.282397 4.396933 5.272098 3.619286 3.827214 3.808401 3.606977 1.744835 2.250755 0.987430 1.550724 0.000000 4.374143 5.145932 4.193017 4.568658 4.341728 4.615353 2.788550 3.174531 3.634016 1.809017 4.282611 3.580260 4.300124 5.073685 4.115121 0.000000 4.440806 5.312141 4.260587 5.447241 4.399827 4.477914 3.253416 3.476303 3.791380 2.315474 5.112737 4.339057 5.116313 5.828107 4.971598 0.964985 0.000000 4.217060 4.945362 3.832138 4.555892 3.646310 3.960857 3.079815 3.277861 2.829457 2.192599 4.138595 3.567811 3.624894 4.340436 3.613670 0.982971 1.546806 0.000000 4.344141 4.889664 3.642070 4.849441 2.759102 3.199994 4.024725 3.941519 1.778967 3.414022 4.240518 3.977512 2.710778 3.168124 3.102253 2.757710 3.192902 1.780328 0.000000 4.514576 4.901619 3.880453 4.159916 3.157617 3.801819 3.980054 3.981116 2.264381 3.513650 3.566431 3.509449 1.722568 2.235287 2.206215 3.173128 3.813012 2.285990 0.990415 0.000000 5.223929 5.776711 4.461247 5.613906 3.315533 3.586361 4.949139 4.889798 2.361822 4.275422 5.064217 4.872849 3.161687 3.571351 3.753876 3.321551 3.662310 2.361319 0.965448 1.563200 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1625,-1.4836,-.8866;-1.9932,-1.817,-1.7762;-2.1617,-.5025,-.9736;2.926,-1.7599,-.4668;-2.1276,1.2645,-1.0356;-2.9313,1.6275,-.6437;.0274,-2.0267,.7448;-.7539,-1.8553,.1751;-1.3956,1.5716,-.4555;.0133,-1.3068,1.4117;2.1263,-1.4079,-.8765;1.3872,-1.6563,-.2673;2.1565,1.3209,-.9956;1.9788,1.5466,-1.9171;2.1692,.3339,-.9696;.0389,.1041,2.5436;-.8039,.1547,3.011;.0116,.834,1.8857;.0216,1.9925,.534;.8159,1.7978,-.0247;.0925,2.9218,.7857; 1.0434198 0.9456349 0.8162009 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= 399 RedAO= T EigKep= 1.86D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.365026289252 -535.378295318836 -0.013269029584 -535.378354350088 -0.000059031252 -535.378365795451 -0.000011445363 -535.378372293603 -0.000006498152 -535.378372336916 -0.000000043313 -535.378372347048 -0.000000010131 -535.378372347324 -0.000000000276 -535.378372347 8 5.334699077401e+02 -2.018188618824e+03 5.734741153001e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT497.400S Mon Apr 24 19:38:57 2023 -19.13057 -19.12400 -19.12356 -19.12243 -19.12121 -19.12085 -19.10982 -1.02659 -1.01554 -1.01383 -1.01119 -1.00161 -0.99867 -0.98851 -0.54130 -0.53154 -0.52973 -0.52897 -0.52856 -0.52717 -0.52011 -0.43433 -0.42498 -0.41901 -0.39698 -0.38972 -0.38621 -0.37094 -0.33226 -0.32526 -0.32370 -0.32274 -0.32169 -0.31967 -0.31316 0.00435 0.04400 0.04708 0.05246 0.07882 0.08621 0.10680 0.11136 0.11412 0.13155 0.13263 0.14425 0.14776 0.15295 0.15755 0.16817 0.17523 0.17745 0.18420 0.19811 0.20983 0.21225 0.22034 0.22566 0.23330 0.24438 0.24735 0.25673 0.26164 0.27047 0.27802 0.28201 0.28616 0.28881 0.30539 0.32864 0.34702 0.35362 0.37372 0.38654 0.43583 0.44459 0.47853 0.48403 0.48872 0.49743 0.51253 0.52090 0.53200 0.53683 0.54403 0.55933 0.56808 0.58672 0.59676 0.59999 0.60893 0.62016 0.62453 0.63546 0.64820 0.67446 0.68649 0.69903 0.71563 0.73295 0.75339 0.77700 0.78188 0.79916 0.81322 0.82267 0.83076 0.83846 0.84032 0.84233 0.84818 0.87026 0.87212 0.88312 0.88818 0.91255 0.91484 0.92466 0.93093 0.94708 0.95397 0.95454 0.97392 0.98440 0.99763 1.01599 1.02184 1.03727 1.04650 1.05131 1.05960 1.06200 1.06749 1.08111 1.08912 1.09733 1.10107 1.10692 1.12037 1.12482 1.13792 1.14540 1.15457 1.17387 1.18484 1.20055 1.21283 1.22133 1.22966 1.23952 1.27168 1.28464 1.30929 1.31993 1.33338 1.33627 1.35570 1.35893 1.37991 1.38834 1.44126 1.44788 1.48496 1.51165 1.52289 1.52977 1.54451 1.55091 1.55736 1.57322 1.58303 1.59406 1.60151 1.61396 1.63646 1.65066 1.67949 1.71734 1.75016 1.76675 1.81288 1.82684 1.85950 1.88285 1.89597 2.01158 2.06079 2.20104 2.20642 2.21560 2.22165 2.24399 2.24701 2.27982 2.30083 2.67342 2.69134 2.72148 2.73579 2.73860 2.75130 2.76457 2.78177 2.80490 2.82519 2.86991 2.88071 2.88984 2.94991 3.07710 3.09308 3.10440 3.12914 3.15015 3.16186 3.17507 3.18290 3.20415 3.21336 3.23293 3.26914 3.29118 3.29871 3.31821 3.32986 3.34007 3.35975 3.37706 3.38617 3.41098 3.42203 3.43768 3.44972 3.46398 3.46881 3.48670 3.49515 3.52353 3.53613 3.54256 3.57916 3.59192 3.59641 3.63110 3.77205 3.77630 3.79159 3.81647 3.83006 3.89546 3.95165 4.01125 4.01604 4.02282 4.02680 4.04875 4.05336 4.10450 4.12158 4.16737 4.20055 4.21282 4.24122 4.25016 4.25959 4.29180 4.29724 4.31458 4.33728 4.34899 4.36963 4.39543 4.62099 4.63039 4.63359 4.64799 4.65451 4.66022 4.75212 4.83773 4.84329 4.84854 4.85354 4.86180 4.87045 4.89946 5.03146 5.04187 5.05333 5.07011 5.08503 5.09635 5.11224 5.14093 5.14742 5.15165 5.15416 5.19511 5.22008 5.27284 5.27558 5.28329 5.28966 5.29258 5.31042 5.32899 5.34344 5.35035 5.36582 5.37758 5.38074 5.39290 5.41748 5.43285 5.44825 5.45363 5.45769 5.46776 5.47269 5.48203 5.56998 5.57655 5.57876 5.58227 5.58407 5.58966 5.60036 5.61792 5.64410 5.66537 5.68828 5.68886 5.70579 5.71094 5.74778 5.76547 5.78909 5.81269 5.87729 5.91007 5.92862 5.97065 6.92644 6.93290 6.94072 6.96655 6.98211 6.98609 6.99498 7.00131 7.00489 7.01448 7.05230 7.07181 7.09839 7.14080 14.37279 14.38251 14.38635 14.38769 14.39128 14.39470 14.39671 14.39858 14.39955 14.40708 14.41196 14.41385 14.42196 14.43587 14.43950 14.44694 14.45516 14.46228 14.47321 14.47508 14.48011 14.66051 14.66151 14.66545 14.67214 14.67581 14.68238 14.69771 15.04823 15.05912 15.06111 15.06645 15.06675 15.07003 15.07619 50.00151 50.00281 50.00855 50.01295 50.01807 50.05214 50.08046 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 O H H H O H O H H H O H O H H O H H O H H -0.781405 0.292349 0.489680 0.302853 -0.809237 0.301341 -0.902276 0.461707 0.500792 0.454849 -0.829737 0.515497 -0.802362 0.295269 0.504348 -0.795437 0.293679 0.490141 -0.790074 0.511184 0.296839 -0.00000 -1.6020 5.6728 -0.6290 5.9281 -44.3833 -44.3521 -45.2465 -8.0737 -5.3242 5.9165 0.2773 0.3085 -0.5859 -8.0737 -5.3242 5.9165 -1.8050 57.6453 -11.5915 0.4330 1.9058 6.4666 -16.6656 5.8869 -2.5325 -15.9373 -732.3583 -627.8098 -463.6184 -158.3144 0.6223 -23.5581 59.7433 -65.2591 8.7245 -229.9835 -203.4256 -186.6060 1.0031 6.6478 42.0855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3783723 RMSD=8.148e-09 Dipole=0.4662473,1.3132915,1.8701604 Quadrupole=-4.3918768,-3.9529608,8.3448376,-0.365112,-4.3241264,-0.2919231 PG=C01 [X(H14O7)] 0 -2.5476453879 0.7759216041 -0.8570733389 0 -2.4827965911 1.3612230008 -1.6215495301 0 -2.0971999829 1.2562675805 -0.1246378355 0 1.8209103691 -1.1322167195 -2.7064344338 0 -1.2639054203 2.0300899733 1.2296283584 0 -1.8430705717 2.0664571806 2.00068412 0 -0.9652631812 -1.4772514588 -1.2714231064 0 -1.5408289731 -0.6932355076 -1.1351866273 0 -0.5166697829 1.4486898915 1.4946628434 0 -0.7011908486 -1.7535999975 -0.3675264716 0 1.298936191 -0.4072300977 -2.3417047952 0 0.4849779038 -0.8297299722 -1.9700174525 0 2.5675636554 0.8144893525 -0.2537464491 0 2.5788901488 1.7559538617 -0.4664578947 0 2.1309689678 0.3807909672 -1.0259562172 0 -0.1236478653 -2.1586688844 1.2982779341 0 -0.8842163596 -2.305748494 1.8736904408 0 0.2299974181 -1.2796854936 1.5601100537 0 0.8612126371 0.3669496163 1.8045029765 0 1.5202455718 0.5472377234 1.0874995918 0 1.3257807648 0.5127611819 2.6381731639