Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF114 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:.1833,.9811,-.2506;.2686,1.4869,.5897;-.7721,.8838,-.4419;-.6703,-2.211,-1.5656;-2.3665,.2995,-1.077;-2.6041,.9297,-1.7638;.4567,-1.5113,.9035;.3979,-.6537,.4295;-1.9558,-.4472,-1.5625;-.4501,-1.8336,.9132;-.941,-1.712,-2.3433;-.1699,-1.1367,-2.5322;1.1799,.0505,-2.655;.888,.6762,-3.3249;.97,.487,-1.8082;.8195,-.3034,3.3574;.7008,-.8125,2.5273;1.7627,-.3575,3.5387;.516,2.1546,2.1834;1.4049,2.5208,2.1442;.6229,1.3084,2.6726; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071496/Gau-31465.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071496/" 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/ CONF114 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 1 2 3 4 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 8 15 19 5 11 6 9 8 10 17 11 12 13 14 15 17 18 21 20 21 0.9844 0.9791 1.7836 1.8136 1.7456 1.813 0.9629 0.962 0.9808 0.9816 0.9624 1.7846 1.7998 0.9805 1.8018 0.9621 0.9755 0.981 0.962 1.7622 0.9622 0.9833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 8 1 3 3 6 8 8 10 4 4 9 12 12 14 1 17 17 18 2 2 20 1 1 1 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 8 15 8 15 15 5 6 9 9 10 17 17 9 12 12 14 15 15 13 18 21 21 20 21 21 107.5961 97.7589 146.6613 95.788 103.2042 91.4665 163.4385 104.8433 92.8966 104.4001 103.9477 96.0548 104.5327 99.924 103.8063 96.586 104.3995 94.277 104.3708 163.8884 104.4093 97.6043 103.5326 103.8474 98.0739 104.3203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 11 7 16 1 1 5 11 7 16 2 8 9 12 17 21 2 8 9 12 17 21 19 7 11 13 16 19 19 7 11 13 16 19 17 4 1 3 2 4 17 4 1 3 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.4254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.3276 170.3615 171.5848 171.7814 173.3048 177.7526 185.8448 180.0012 178.5693 180.0385 181.9883 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 3 3 15 15 3 3 8 8 15 15 2 8 15 2 3 8 1 1 3 3 6 6 8 8 10 10 4 4 9 9 12 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 7 7 7 7 11 11 11 11 13 13 16 16 16 16 7 7 7 7 7 7 19 19 19 19 19 19 3 3 3 15 15 15 5 5 11 11 11 11 16 16 16 16 13 13 13 13 15 15 19 19 19 19 10 17 10 17 10 17 20 21 20 21 20 21 5 5 5 13 13 13 6 9 4 12 4 12 18 21 18 21 14 15 14 15 1 1 2 20 2 20 103.3275 -2.0921 -4.9596 -110.3792 -108.6188 145.9616 -158.481 95.4097 104.5516 -1.5577 8.4971 -97.6121 -157.4827 -57.4329 35.4448 168.6788 -34.1524 62.1413 -104.6784 1.0462 68.9577 -35.652 173.4472 68.8375 -101.0264 3.7294 153.6062 -101.638 -170.267 -65.0161 -69.7134 35.5375 -5.152 100.9049 0.2054 -105.165 106.4387 1.0682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 375.6431849559 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= 2.42D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 35 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00077 0.00199 0.00241 0.00346 0.00435 0.00664 0.00724 0.00878 0.01144 0.01271 0.01348 0.01717 0.01876 0.02043 0.02938 0.03266 0.04066 0.04228 0.04504 0.05114 0.05319 0.05558 0.05795 0.05916 0.06088 0.06310 0.06472 0.06643 0.06932 0.07174 0.07457 0.08075 0.08382 0.08555 0.09021 0.09436 0.09604 0.10093 0.12466 0.13937 0.16737 0.21284 0.46207 0.48391 0.48877 0.49298 0.49956 0.50709 0.51054 0.51609 0.54772 0.55065 0.55072 0.55114 0.55199 0.55790 -3.27966961e-07 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 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 1.85699 1.85348 3.46880 3.42461 3.39286 3.44299 1.82474 1.82341 1.85939 1.85579 1.82457 3.38171 3.39788 1.85765 3.42253 1.82382 1.84976 1.85919 1.82364 3.39173 1.82377 1.85934 1.87208 1.68906 2.55395 1.66013 1.85691 1.38309 2.85360 1.96302 1.64069 1.83665 1.82665 1.70704 1.98444 1.87145 1.82852 1.74764 1.92634 1.67093 1.83614 2.86565 1.83722 1.72906 1.94288 1.91603 1.72440 1.83680 3.00229 3.24458 2.99627 3.00717 2.97669 2.98184 3.13053 3.21866 3.12273 3.16047 3.14404 3.08796 2.11767 0.09692 0.23597 -1.78477 -1.61105 2.65140 -2.76615 1.61893 1.84323 -0.05487 0.56289 -1.33522 -2.47212 -0.74886 0.65218 2.47360 -0.63822 0.97136 -2.09787 -0.20769 1.51442 -0.36949 -2.79237 1.60690 -2.10080 -0.11795 2.28997 -2.01037 2.87868 -1.52838 -1.49215 0.38398 0.12255 2.09381 0.10816 -1.85431 2.02466 0.06219 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 0.00007 0.00005 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 0.00007 0.00005 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 -0.00004 1.85699 1.85348 3.46882 3.42462 3.39285 3.44299 1.82474 1.82341 1.85939 1.85579 1.82457 3.38172 3.39788 1.85765 3.42253 1.82382 1.84976 1.85919 1.82364 3.39171 1.82377 1.85934 1.87208 1.68905 2.55395 1.66011 1.85691 1.38308 2.85360 1.96300 1.64069 1.83665 1.82665 1.70706 1.98446 1.87143 1.82851 1.74764 1.92635 1.67092 1.83614 2.86566 1.83722 1.72906 1.94288 1.91604 1.72441 1.83680 3.00230 3.24459 2.99628 3.00718 2.97668 2.98184 3.13053 3.21866 3.12272 3.16046 3.14404 3.08796 2.11768 0.09691 0.23599 -1.78478 -1.61104 2.65138 -2.76614 1.61893 1.84326 -0.05486 0.56293 -1.33518 -2.47208 -0.74883 0.65220 2.47362 -0.63815 0.97142 -2.09790 -0.20772 1.51443 -0.36948 -2.79238 1.60690 -2.10079 -0.11794 2.28997 -2.01037 2.87870 -1.52836 -1.49215 0.38398 0.12250 2.09377 0.10815 -1.85435 2.02464 0.06215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000006 0.000048 0.000014 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.854811e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 3 4 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 8 15 19 5 11 6 9 8 10 17 11 12 13 14 15 17 18 21 20 21 0.9827 0.9808 1.8356 1.8122 1.7954 1.822 0.9656 0.9649 0.9839 0.982 0.9655 1.7895 1.7981 0.983 1.8111 0.9651 0.9789 0.9838 0.965 1.7948 0.9651 0.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 8 1 3 3 6 8 8 10 4 4 9 12 12 14 1 17 17 18 2 2 20 1 1 1 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 8 15 8 15 15 5 6 9 9 10 17 17 9 12 12 14 15 15 13 18 21 21 20 21 21 107.2621 96.776 146.3307 95.1182 106.3931 79.2452 163.499 112.4725 94.0049 105.2323 104.6593 97.8063 113.7001 107.2263 104.7663 100.1324 110.3712 95.7372 105.203 164.1896 105.2652 99.0678 111.3188 109.7804 98.8009 105.2409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 5 11 7 16 1 1 5 11 7 2 8 9 12 17 21 2 8 9 12 17 19 7 11 13 16 19 19 7 11 13 16 17 4 1 3 2 4 17 4 1 3 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.9005 171.6737 172.298 170.5515 170.8466 179.3662 184.4156 178.9191 181.0815 180.1401 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 3 3 15 15 3 3 8 8 15 15 2 8 15 2 3 8 1 1 3 3 6 6 8 8 10 10 4 4 9 9 12 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 7 7 7 7 11 11 11 11 13 13 16 16 16 7 7 7 7 7 7 19 19 19 19 19 19 3 3 3 15 15 15 5 5 11 11 11 11 16 16 16 16 13 13 13 13 15 15 19 19 19 10 17 10 17 10 17 20 21 20 21 20 21 5 5 5 13 13 13 6 9 4 12 4 12 18 21 18 21 14 15 14 15 1 1 2 20 2 121.3333 5.5534 13.5202 -102.2597 -92.3061 151.914 -158.4888 92.7578 105.6094 -3.144 32.251 -76.5024 -141.6422 -42.9063 37.3673 141.7266 -36.5671 55.6551 -120.1989 -11.8996 86.77 -21.1704 -159.9913 92.0683 -120.3672 -6.7582 131.2055 -115.1856 164.9359 -87.5696 -85.4938 22.0006 7.0219 119.9666 6.1972 -106.2442 116.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0175843904 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:.1833,.9811,-.2506;.2686,1.4869,.5897;-.7721,.8838,-.4419;-.6703,-2.211,-1.5656;-2.3665,.2995,-1.077;-2.6041,.9297,-1.7638;.4567,-1.5113,.9035;.3979,-.6537,.4295;-1.9558,-.4472,-1.5625;-.4501,-1.8336,.9132;-.941,-1.712,-2.3433;-.1699,-1.1367,-2.5322;1.1799,.0505,-2.655;.888,.6762,-3.3249;.97,.4871,-1.8082;.8195,-.3034,3.3574;.7008,-.8125,2.5273;1.7627,-.3575,3.5387;.516,2.1546,2.1834;1.4049,2.5208,2.1443;.6229,1.3084,2.6727; 0.000000 0.984437 0.000000 0.979135 1.584488 0.000000 3.556334 4.381895 3.294109 0.000000 2.765628 3.336294 1.812994 3.068956 0.000000 3.172034 3.755167 2.259635 3.693657 0.961987 0.000000 2.760210 3.020406 3.009378 2.802875 3.895040 4.737229 0.000000 1.783610 2.150460 2.119483 2.747145 3.289391 4.041053 0.981613 0.000000 2.887344 3.649684 2.104440 2.182557 0.980817 1.535160 3.610198 3.090453 0.000000 3.110936 3.412693 3.053515 2.516954 3.490410 4.409254 0.962398 1.531401 3.212172 0.000000 3.591140 4.505347 3.222158 0.962868 2.771598 3.174965 3.540547 3.255955 1.799757 3.295470 0.000000 3.133005 4.101422 2.968975 1.529416 3.000951 3.284211 3.512452 3.054134 2.146001 3.526329 0.980509 0.000000 2.764086 3.663496 3.066310 3.118464 3.889591 3.985675 3.952871 3.259060 3.357632 4.351822 2.775265 1.801793 0.000000 3.168773 4.045361 3.333308 3.722904 3.973289 3.833536 4.780283 4.013082 3.529209 5.104029 3.164291 2.243689 0.962054 0.000000 1.813643 2.691025 2.249282 3.166910 3.420871 3.601710 3.407414 2.576070 3.081181 3.848127 2.962158 2.111907 0.975469 1.530663 0.000000 3.882373 3.342059 4.286892 5.485850 5.493443 6.282429 2.759043 2.978783 5.650572 3.150841 6.130399 6.030060 6.033591 6.754155 5.227969 0.000000 3.346918 3.037867 3.723326 4.537367 4.861678 5.689626 1.784559 2.125503 4.890603 2.229976 5.218006 5.144171 5.275463 6.041554 4.534133 0.980993 0.000000 4.317979 3.785598 4.879604 5.950498 6.227822 6.988708 3.159274 3.408387 6.313267 3.737476 6.613782 6.418560 6.234349 6.995899 5.470898 0.961980 1.535391 0.000000 2.722565 1.745627 3.188439 5.875473 4.730751 5.178392 3.883371 3.313134 5.187592 4.295639 6.129016 5.791443 5.317719 5.715442 4.349759 2.740882 2.992717 3.114755 0.000000 3.098111 2.185627 3.755893 6.360776 5.434459 5.820317 4.323922 3.745899 5.817485 4.890513 6.599847 6.142216 5.402351 5.794975 4.466251 3.129020 3.428330 3.218225 0.962173 0.000000 2.974188 2.120443 3.438947 5.658717 4.900368 5.498987 3.332859 2.988648 5.260058 3.757514 6.060374 5.804983 5.502362 6.036642 4.568746 1.762243 2.127294 2.196424 0.983311 1.536458 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:-.0316,-1.0017,-.2242;-.9585,-1.2957,-.0708;.4196,-.9797,.6445;2.1634,1.7711,.1512;1.5664,-.6061,1.9981;2.126,-1.3854,2.0691;-.6067,1.6975,-.2695;-.346,.752,-.3081;2.0873,.0191,1.4506;-.3043,1.9864,.5973;2.8472,1.0973,.2262;2.6896,.5168,-.5481;2.177,-.6261,-1.8432;2.736,-1.3987,-1.7155;1.3372,-.86,-1.4056;-3.2809,1.104,.0599;-2.3541,1.4026,-.0588;-3.6844,1.2264,-.8047;-2.6713,-1.5674,.128;-2.9516,-1.9063,-.7278;-2.9615,-.6279,.1244; 1.6291363 0.6824656 0.6473272 -19.12597 -19.12400 -19.12385 -19.12348 -19.12336 -19.12308 -19.11576 -1.02882 -1.02320 -1.01398 -1.01287 -1.00981 -1.00380 -0.99218 -0.54344 -0.53598 -0.53201 -0.52902 -0.52810 -0.52718 -0.52285 -0.43056 -0.42216 -0.40823 -0.40392 -0.40075 -0.39357 -0.37935 -0.32884 -0.32557 -0.32488 -0.32329 -0.32182 -0.32013 -0.31563 0.00467 0.03683 0.05135 0.06219 0.07882 0.08637 0.10740 0.11753 0.12109 0.12981 0.13784 0.14522 0.14923 0.15767 0.16446 0.17428 0.17525 0.19000 0.19088 0.19937 0.20403 0.20550 0.22301 0.22528 0.22941 0.24489 0.25072 0.25250 0.25782 0.27082 0.27589 0.28370 0.29167 0.30224 0.32310 0.33255 0.36022 0.39122 0.43385 0.44762 0.46280 0.47794 0.48778 0.51659 0.53269 0.53728 0.54641 0.55450 0.56808 0.58646 0.60359 0.61383 0.62568 0.63979 0.66571 0.68393 0.91205 0.92399 0.95150 0.95522 0.96792 0.98262 0.98515 0.99264 1.00343 1.01610 1.02378 1.05929 1.06535 1.06888 1.07234 1.08712 1.09790 1.10557 1.12756 1.14244 1.15328 1.20455 1.22729 1.23777 1.24564 1.27275 1.28728 1.29853 1.31003 1.31922 1.33426 1.34822 1.37471 1.39326 1.40316 1.41768 1.43773 1.45036 1.46558 1.46988 1.49185 1.55429 1.57710 1.59505 1.61128 1.62172 1.63407 1.64793 1.65608 1.69389 1.71574 1.73531 1.74317 1.78186 1.80419 1.87189 2.02118 2.02735 2.02805 2.03656 2.05892 2.07651 2.26860 2.28478 2.29460 2.34185 2.34832 2.38435 2.40885 2.46222 2.59899 2.61215 2.62232 2.63982 2.65930 2.66213 2.71991 2.72363 2.73574 2.74931 2.77084 2.77781 2.82115 2.87525 3.06868 3.08236 3.09197 3.10371 3.10660 3.11320 3.12050 3.13320 3.13706 3.14211 3.15100 3.16946 3.21576 3.22418 3.28946 3.30023 3.30628 3.32667 3.34351 3.34832 3.36395 3.68416 3.70550 3.71467 3.71887 3.72968 3.73442 3.80708 3.88770 3.90160 3.91013 3.91646 3.92761 3.93554 3.98837 4.99874 5.00209 5.01020 5.02127 5.04328 5.06339 5.09571 5.34077 5.37669 5.39932 5.40729 5.42522 5.44100 5.50827 5.64376 5.66274 5.67560 5.68066 5.68789 5.71485 5.74327 49.86724 49.88680 49.89909 49.90265 49.91444 49.93502 49.98423 1-A. -0.0728 -2.1125 -1.7326 2.7332 -50.1301 -43.9235 -55.4126 -9.0156 13.7143 4.2163 -0.3081 5.8986 -5.5905 -9.0156 13.7143 4.2163 -19.0722 -6.4211 -1.3806 19.5900 -40.9262 -45.4599 -16.3440 -5.9208 -0.1974 -5.5396 -1493.5139 -428.0865 -438.4118 -119.5394 152.4423 -16.5430 29.4912 33.8474 -3.3040 -298.5166 -281.0480 -109.4603 -2.4661 34.7589 -23.4202 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:.1695,1.1596,-.3213;.275,1.6166,.5422;-.7914,1.0225,-.4626;-.8688,-2.3727,-1.6879;-2.4061,.314,-.9213;-2.8816,.8615,-1.5578;.6473,-1.4022,.7362;.4889,-.5405,.2927;-2.0128,-.4159,-1.4511;-.1394,-1.9264,.5397;-1.0632,-1.6704,-2.3215;-.2112,-1.1936,-2.4363;1.2599,-.1396,-2.5074;1.2263,.4322,-3.2843;1.006,.4336,-1.7557;.7223,-.3238,3.2809;.7087,-.801,2.4206;1.5848,-.5199,3.6666;.5149,2.2241,2.2146;1.3636,2.6792,2.2781;.6488,1.3623,2.6701; 0.000000 0.982676 0.000000 0.980821 1.581039 0.000000 3.927188 4.711246 3.610385 0.000000 2.776391 3.320607 1.821953 3.188968 0.000000 3.305595 3.865803 2.365275 3.811641 0.964907 0.000000 2.812452 3.047834 3.063725 3.019420 3.875053 4.779180 0.000000 1.835609 2.181919 2.157012 3.020507 3.253483 4.092783 0.982044 0.000000 2.919080 3.652149 2.130275 2.279006 0.983947 1.548575 3.582364 3.052076 0.000000 3.218732 3.567089 3.182094 2.386102 3.505978 4.437554 0.965523 1.541610 3.123202 0.000000 3.678164 4.560191 3.283444 0.965611 2.775211 3.209436 3.513862 3.243425 1.798081 3.017476 0.000000 3.186804 4.123711 3.023809 1.543573 3.063620 3.482333 3.293231 2.892103 2.195758 3.065685 0.983028 0.000000 2.766929 3.654365 3.120821 3.192123 4.020039 4.365317 3.534268 2.931887 3.450044 3.799425 2.788287 1.811123 0.000000 3.228754 4.116991 3.518689 3.847685 4.334883 4.476558 4.456978 3.779477 3.817247 4.695775 3.254095 2.329926 0.965123 0.000000 1.812227 2.685893 2.291173 3.375620 3.514637 3.916109 3.115872 2.326396 3.150838 3.485716 3.004739 2.143072 0.978850 1.544374 0.000000 3.934712 3.386017 4.256434 5.605223 5.277469 6.148666 2.764739 3.005060 5.466313 3.290126 6.032201 5.857794 5.816128 6.627687 5.101059 0.000000 3.413705 3.092129 3.726740 4.673208 4.702513 5.610932 1.789526 2.155042 4.748161 2.350241 5.136428 4.958825 5.002731 5.859569 4.365129 0.983841 0.000000 4.552817 4.005281 5.007612 6.174490 6.137754 7.010900 3.200722 3.547488 6.256588 3.837819 6.647776 6.397273 6.194307 7.024955 5.535857 0.965028 1.548925 0.000000 2.771904 1.795423 3.212126 6.186693 4.691981 5.255918 3.918349 3.367079 5.176548 4.523301 6.183331 5.817127 5.332860 5.827030 4.382914 2.769790 3.038350 3.283742 0.000000 3.239182 2.308189 3.860089 6.799628 5.480969 6.003396 4.421390 3.882422 5.906538 5.147117 6.779717 6.301147 5.554960 6.000652 4.630535 3.230303 3.544215 3.494506 0.965096 0.000000 3.036365 2.175364 3.464608 5.936832 4.830077 5.530865 3.373799 3.049271 5.218308 3.996952 6.086386 5.774737 5.425466 6.054146 4.536220 1.794826 2.178518 2.326389 0.983920 1.548791 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:-.0552,-1.0606,-.5474;-1.0086,-1.2847,-.4664;.3655,-1.2619,.3154;2.4715,1.632,.7899;1.4111,-1.1986,1.8061;1.9694,-1.9802,1.8984;-.4366,1.6758,-.0214;-.2279,.739,-.2296;2.0024,-.4996,1.4457;.0983,1.8782,.7565;2.9099,.7953,.5896;2.6586,.597,-.3398;2.0426,.0647,-1.9577;2.6079,-.6281,-2.321;1.2539,-.4018,-1.6134;-3.1086,1.1907,.4967;-2.1767,1.4631,.3377;-3.6356,1.7183,-.1158;-2.7862,-1.4496,-.2758;-3.1951,-1.5942,-1.1379;-2.9995,-.5182,-.0412; 1.5726106 0.6923274 0.6650562 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= 2.69D-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 -2.86318436e-02 -8.31137500e-01 -6.81669745e-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 0.001969571 -0.000381831 -0.000943456 -0.000242683 0.000300709 -0.000227428 -0.001705224 0.000294229 -0.000261742 0.000684726 -0.002529644 0.002781363 -0.000529988 0.000121979 0.002598038 -0.001736029 0.002513226 -0.001887038 0.002167421 -0.001588447 0.001156762 0.000226999 0.002441935 -0.001932830 0.001143684 -0.002002050 -0.000983700 -0.003013711 -0.002258690 -0.000411170 -0.002519791 -0.000162404 -0.001446762 0.002015745 0.001156502 -0.000516670 0.001253502 -0.002561983 -0.000753718 -0.000107885 0.002052707 -0.003100017 -0.000754014 0.001345305 0.003629750 -0.002234298 0.001075268 0.001893161 -0.000520778 -0.001709422 -0.002587764 0.003433858 -0.000410631 0.001867595 -0.002165102 0.001408474 -0.000072062 0.002715204 0.002480373 0.000003865 -0.000081208 -0.001585605 0.001193823 0.003629750 0.001750790 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.356728528934 -535.356729811735 -0.000001282802 -535.356729786898 0.000000024837 -535.356729843288 -0.000000056390 -535.356729843398 -0.000000000110 -535.356729843510 -0.000000000112 -535.356729844 6 5.335013015584e+02 -2.015031663924e+03 5.715494424352e+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) PT7956.200S Mon Apr 24 19:58:19 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 -0.887125 0.474135 0.401153 0.302927 -0.729567 0.316071 -0.715160 0.425603 0.409964 0.306528 -0.706573 0.397997 -0.689856 0.307851 0.388669 -0.721213 0.404231 0.309757 -0.740506 0.309863 0.435253 0.00000 -19.12594 -19.12500 -19.12442 -19.12365 -19.12341 -19.12289 -19.11739 -1.02598 -1.01994 -1.01166 -1.01110 -1.00839 -1.00221 -0.99286 -0.54456 -0.53917 -0.53294 -0.52940 -0.52810 -0.52512 -0.52069 -0.43176 -0.42202 -0.40634 -0.40281 -0.39760 -0.38664 -0.37465 -0.32801 -0.32609 -0.32514 -0.32356 -0.32160 -0.32113 -0.31716 0.00498 0.03698 0.05117 0.05940 0.07734 0.08703 0.10737 0.11805 0.12337 0.12574 0.13823 0.14558 0.14848 0.15898 0.16529 0.17410 0.17950 0.18481 0.19203 0.19709 0.20381 0.20724 0.21532 0.22742 0.23782 0.24497 0.24794 0.25987 0.26037 0.26453 0.27306 0.28003 0.28483 0.30109 0.31657 0.31874 0.34401 0.38556 0.39822 0.42288 0.43959 0.48415 0.49588 0.50792 0.51118 0.52820 0.53410 0.55543 0.56246 0.57466 0.59077 0.61462 0.62311 0.63764 0.65008 0.68116 0.91840 0.92365 0.95444 0.95915 0.97016 0.97586 0.98537 0.99660 1.00549 1.01425 1.02870 1.05151 1.05988 1.06578 1.07414 1.08289 1.09097 1.10297 1.11289 1.13962 1.15968 1.21408 1.23830 1.24531 1.26381 1.27309 1.27444 1.29047 1.29899 1.31562 1.32611 1.34455 1.36387 1.38780 1.39965 1.41470 1.41572 1.44742 1.45179 1.45723 1.49188 1.55140 1.55838 1.60008 1.61068 1.62266 1.63800 1.64756 1.66706 1.70343 1.71435 1.73449 1.76011 1.78005 1.78708 1.85698 2.02300 2.02403 2.02740 2.03381 2.04771 2.07924 2.24071 2.24938 2.28685 2.30622 2.31960 2.36292 2.37345 2.46532 2.56980 2.57828 2.58023 2.59387 2.60419 2.64370 2.71257 2.71468 2.72286 2.73427 2.74533 2.75705 2.82138 2.83252 3.06739 3.07451 3.08276 3.08822 3.09189 3.10300 3.11282 3.12588 3.13370 3.14003 3.15070 3.16564 3.20978 3.21230 3.28781 3.29399 3.30344 3.31864 3.33276 3.33990 3.35279 3.68131 3.69863 3.70373 3.71132 3.71941 3.72806 3.79317 3.88824 3.89366 3.89742 3.90541 3.91721 3.94879 3.96891 4.99039 4.99253 5.00484 5.00882 5.02150 5.03722 5.07237 5.33221 5.36316 5.39037 5.40323 5.41521 5.43385 5.49682 5.63475 5.64692 5.66031 5.66687 5.67251 5.72031 5.73634 49.86373 49.87430 49.89003 49.89127 49.90755 49.92158 49.96619 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 -0.882641 0.469220 0.411276 0.309019 -0.749720 0.325129 -0.699207 0.404539 0.419768 0.311111 -0.714594 0.400458 -0.711059 0.318312 0.397323 -0.730701 0.405013 0.317147 -0.745387 0.316967 0.428027 -0.00000 2.04938532e-01 -1.13833264e-01 -8.09363163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5209 -0.2893 -2.0572 2.1418 -44.8358 -43.2731 -51.0042 -9.7221 10.7422 6.6818 1.5352 3.0979 -4.6331 -9.7221 10.7422 6.6818 -39.9723 2.9931 -12.3232 16.8754 -8.8732 -52.5490 2.4152 -13.2009 8.9432 4.1816 -1367.4203 -418.5833 -412.9931 -136.7441 94.3310 -40.1589 5.1115 7.2623 34.9150 -243.6339 -255.9894 -115.0388 9.2430 53.6495 -14.8347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3567298 8.904E-9 1.401E-5 -0.4016613,1.3819956,-0.9803343,3.9310165,9.5914303,-6.4017265 C01 [X(H14O7)] 0.6493417 0.2413475 -0.4797222 -0.000007447 0.000022846 -0.000003414 -0.000018718 -0.000006686 0.000014393 -0.000013208 0.000006260 -0.000010787 0.000015522 0.000005513 0.000004053 -0.000013207 -0.000027184 0.000010413 -0.000002695 -0.000019751 -0.000000760 -0.000011834 0.000029410 0.000012932 0.000010241 -0.000026595 0.000003119 0.000003299 0.000003883 0.000017000 0.000024713 -0.000005661 -0.000010708 0.000017751 -0.000016587 -0.000032927 0.000012849 0.000008891 0.000005184 -0.000014680 0.000016678 -0.000019360 -0.000003087 0.000021649 0.000004830 0.000009716 -0.000013980 0.000012567 0.000006078 -0.000003625 0.000003114 0.000011311 0.000007120 -0.000011306 0.000003732 0.000006365 0.000000025 -0.000005152 0.000007558 -0.000021269 -0.000021988 0.000005735 0.000018065 -0.000003196 -0.000021838 0.000004837 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:.1695,1.1596,-.3213;.275,1.6166,.5422;-.7914,1.0225,-.4626;-.8688,-2.3727,-1.6879;-2.4061,.314,-.9213;-2.8816,.8615,-1.5578;.6473,-1.4022,.7362;.4889,-.5405,.2927;-2.0128,-.4159,-1.4511;-.1394,-1.9264,.5397;-1.0632,-1.6704,-2.3215;-.2112,-1.1936,-2.4363;1.2599,-.1396,-2.5074;1.2263,.4322,-3.2843;1.006,.4336,-1.7557;.7223,-.3238,3.2809;.7087,-.801,2.4206;1.5848,-.5199,3.6666;.5149,2.2241,2.2146;1.3636,2.6792,2.2781;.6488,1.3623,2.6701; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF114 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:.1695,1.1596,-.3213;.275,1.6166,.5422;-.7914,1.0225,-.4626;-.8688,-2.3727,-1.6879;-2.4061,.314,-.9213;-2.8816,.8615,-1.5578;.6473,-1.4022,.7362;.4889,-.5405,.2927;-2.0128,-.4159,-1.4511;-.1394,-1.9264,.5397;-1.0632,-1.6704,-2.3215;-.2112,-1.1936,-2.4363;1.2599,-.1396,-2.5074;1.2263,.4322,-3.2843;1.006,.4336,-1.7557;.7223,-.3238,3.2809;.7087,-.801,2.4206;1.5848,-.5199,3.6666;.5149,2.2241,2.2146;1.3636,2.6792,2.2781;.6488,1.3623,2.6701; Optimization 7H2O-solo/ CONF114 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/CONF114/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 1 2 3 4 5 5 7 7 7 9 11 12 13 13 16 16 16 19 19 2 3 8 15 19 5 11 6 9 8 10 17 11 12 13 14 15 17 18 21 20 21 0.9827 0.9808 1.8356 1.8122 1.7954 1.822 0.9656 0.9649 0.9839 0.982 0.9655 1.7895 1.7981 0.983 1.8111 0.9651 0.9789 0.9838 0.965 1.7948 0.9651 0.9839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 8 1 3 3 6 8 8 10 4 4 9 12 12 14 1 17 17 18 2 2 20 1 1 1 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 8 15 8 15 15 5 6 9 9 10 17 17 9 12 12 14 15 15 13 18 21 21 20 21 21 107.2621 96.776 146.3307 95.1182 106.3931 79.2452 163.499 112.4725 94.0049 105.2323 104.6593 97.8063 113.7001 107.2263 104.7663 100.1324 110.3712 95.7372 105.203 164.1896 105.2652 99.0678 111.3188 109.7804 98.8009 105.2409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 11 7 16 1 1 5 11 7 16 2 8 9 12 17 21 2 8 9 12 17 21 19 7 11 13 16 19 19 7 11 13 16 19 17 4 1 3 2 4 17 4 1 3 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.0185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.9005 171.6737 172.298 170.5515 170.8466 179.3662 184.4156 178.9191 181.0815 180.1401 176.9271 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 3 3 15 15 3 3 8 8 15 15 2 8 15 2 3 8 1 1 3 3 6 6 8 8 10 10 4 4 9 9 12 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 7 7 7 7 11 11 11 11 13 13 16 16 16 16 7 7 7 7 7 7 19 19 19 19 19 19 3 3 3 15 15 15 5 5 11 11 11 11 16 16 16 16 13 13 13 13 15 15 19 19 19 19 10 17 10 17 10 17 20 21 20 21 20 21 5 5 5 13 13 13 6 9 4 12 4 12 18 21 18 21 14 15 14 15 1 1 2 20 2 20 121.3333 5.5534 13.5202 -102.2597 -92.3061 151.914 -158.4888 92.7578 105.6094 -3.144 32.251 -76.5024 -141.6422 -42.9063 37.3673 141.7266 -36.5671 55.6551 -120.1989 -11.8996 86.77 -21.1704 -159.9913 92.0683 -120.3672 -6.7582 131.2055 -115.1856 164.9359 -87.5696 -85.4938 22.0006 7.0219 119.9666 6.1972 -106.2442 116.0045 3.5631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00029 0.00033 0.00078 0.00150 0.00174 0.00227 0.00259 0.00302 0.00369 0.00419 0.00519 0.00681 0.00711 0.00828 0.00888 0.00954 0.01021 0.01081 0.01121 0.01183 0.01200 0.01246 0.01338 0.01418 0.01426 0.01645 0.01761 0.01895 0.01998 0.02027 0.02065 0.02115 0.02190 0.02790 0.04220 0.05240 0.05575 0.06241 0.06423 0.06585 0.07712 0.09723 0.43291 0.43695 0.44178 0.44756 0.45887 0.46429 0.46663 0.47189 0.52623 0.52670 0.52692 0.52708 0.52744 0.52842 Angle between quadratic step and forces= 72.10 degrees. 1 2 3 0.00115741 0.00000614 0.00000000 0.00000724 0.00000176 0.00000176 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 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 1.85699 1.85348 3.46880 3.42461 3.39286 3.44299 1.82474 1.82341 1.85939 1.85579 1.82457 3.38171 3.39788 1.85765 3.42253 1.82382 1.84976 1.85919 1.82364 3.39173 1.82377 1.85934 1.87208 1.68906 2.55395 1.66013 1.85691 1.38309 2.85360 1.96302 1.64069 1.83665 1.82665 1.70704 1.98444 1.87145 1.82852 1.74764 1.92634 1.67093 1.83614 2.86565 1.83722 1.72906 1.94288 1.91603 1.72440 1.83680 3.00229 3.24458 2.99627 3.00717 2.97669 2.98184 3.13053 3.21866 3.12273 3.16047 3.14404 3.08796 2.11767 0.09692 0.23597 -1.78477 -1.61105 2.65140 -2.76615 1.61893 1.84323 -0.05487 0.56289 -1.33522 -2.47212 -0.74886 0.65218 2.47360 -0.63822 0.97136 -2.09787 -0.20769 1.51442 -0.36949 -2.79237 1.60690 -2.10080 -0.11795 2.28997 -2.01037 2.87868 -1.52838 -1.49215 0.38398 0.12255 2.09381 0.10816 -1.85431 2.02466 0.06219 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00198 -0.00013 -0.00111 0.00082 0.00001 0.00001 -0.00007 -0.00016 -0.00002 -0.00097 0.00134 0.00003 -0.00068 0.00000 0.00002 0.00003 -0.00000 -0.00048 -0.00001 0.00006 0.00002 -0.00173 -0.00059 -0.00092 0.00048 -0.00068 -0.00038 -0.00037 -0.00036 -0.00016 0.00015 0.00152 0.00211 -0.00211 -0.00009 -0.00031 0.00091 -0.00013 -0.00018 0.00111 0.00001 -0.00125 -0.00042 0.00269 0.00122 0.00003 0.00079 0.00090 0.00066 0.00034 0.00027 0.00012 -0.00008 -0.00015 0.00012 -0.00051 0.00024 0.00003 0.00187 -0.00089 0.00217 -0.00059 0.00163 -0.00113 0.00088 -0.00042 0.00224 0.00094 0.00491 0.00361 0.00462 0.00249 0.00154 0.00715 0.01242 0.01117 -0.00319 -0.00361 0.00050 0.00112 0.00008 0.00070 0.00162 0.00068 0.00009 -0.00085 0.00347 0.00343 0.00112 0.00108 -0.01166 -0.01078 -0.00103 -0.00453 -0.00180 -0.00531 0.00005 -0.00003 0.00198 -0.00014 -0.00111 0.00082 0.00001 0.00001 -0.00007 -0.00016 -0.00002 -0.00097 0.00134 0.00003 -0.00068 0.00000 0.00001 0.00003 -0.00000 -0.00048 -0.00001 0.00006 0.00002 -0.00173 -0.00059 -0.00092 0.00047 -0.00068 -0.00038 -0.00037 -0.00036 -0.00016 0.00015 0.00152 0.00211 -0.00211 -0.00009 -0.00031 0.00091 -0.00013 -0.00018 0.00110 0.00001 -0.00125 -0.00042 0.00269 0.00122 0.00002 0.00079 0.00090 0.00066 0.00033 0.00027 0.00012 -0.00008 -0.00015 0.00012 -0.00051 0.00024 0.00003 0.00187 -0.00089 0.00217 -0.00059 0.00163 -0.00113 0.00088 -0.00042 0.00225 0.00094 0.00491 0.00361 0.00462 0.00249 0.00154 0.00715 0.01242 0.01117 -0.00319 -0.00361 0.00050 0.00112 0.00008 0.00070 0.00162 0.00068 0.00009 -0.00085 0.00347 0.00343 0.00111 0.00107 -0.01166 -0.01078 -0.00103 -0.00453 -0.00180 -0.00531 1.85704 1.85345 3.47077 3.42448 3.39175 3.44381 1.82475 1.82342 1.85932 1.85564 1.82456 3.38074 3.39922 1.85768 3.42185 1.82382 1.84977 1.85922 1.82364 3.39125 1.82375 1.85939 1.87210 1.68733 2.55336 1.65921 1.85738 1.38241 2.85321 1.96265 1.64034 1.83649 1.82680 1.70856 1.98655 1.86934 1.82843 1.74733 1.92725 1.67080 1.83595 2.86675 1.83723 1.72781 1.94246 1.91872 1.72562 1.83682 3.00308 3.24548 2.99693 3.00750 2.97696 2.98196 3.13045 3.21851 3.12285 3.15996 3.14428 3.08799 2.11954 0.09604 0.23814 -1.78536 -1.60942 2.65027 -2.76527 1.61850 1.84548 -0.05393 0.56780 -1.33161 -2.46750 -0.74636 0.65372 2.48075 -0.62579 0.98253 -2.10105 -0.21130 1.51492 -0.36837 -2.79229 1.60760 -2.09918 -0.11727 2.29006 -2.01122 2.88215 -1.52495 -1.49103 0.38506 0.11090 2.08303 0.10714 -1.85885 2.02286 0.05688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000006 0.003560 0.001161 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.636951e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 374.6328626588 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) -0.0172376374 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982676 0.000000 0.980821 1.581039 0.000000 3.927188 4.711246 3.610385 0.000000 2.776391 3.320607 1.821953 3.188968 0.000000 3.305595 3.865803 2.365275 3.811641 0.964907 0.000000 2.812452 3.047834 3.063725 3.019420 3.875053 4.779180 0.000000 1.835609 2.181919 2.157012 3.020507 3.253483 4.092783 0.982044 0.000000 2.919080 3.652149 2.130275 2.279006 0.983947 1.548575 3.582364 3.052076 0.000000 3.218732 3.567089 3.182094 2.386102 3.505978 4.437554 0.965523 1.541610 3.123202 0.000000 3.678164 4.560191 3.283444 0.965611 2.775211 3.209436 3.513862 3.243425 1.798081 3.017476 0.000000 3.186804 4.123711 3.023809 1.543573 3.063620 3.482333 3.293231 2.892103 2.195758 3.065685 0.983028 0.000000 2.766929 3.654365 3.120821 3.192123 4.020039 4.365317 3.534268 2.931887 3.450044 3.799425 2.788287 1.811123 0.000000 3.228754 4.116991 3.518689 3.847685 4.334883 4.476558 4.456978 3.779477 3.817247 4.695775 3.254095 2.329926 0.965123 0.000000 1.812227 2.685893 2.291173 3.375620 3.514637 3.916109 3.115872 2.326396 3.150838 3.485716 3.004739 2.143072 0.978850 1.544374 0.000000 3.934712 3.386017 4.256434 5.605223 5.277469 6.148666 2.764739 3.005060 5.466313 3.290126 6.032201 5.857794 5.816128 6.627687 5.101059 0.000000 3.413705 3.092129 3.726740 4.673208 4.702513 5.610932 1.789526 2.155042 4.748161 2.350241 5.136428 4.958825 5.002731 5.859569 4.365129 0.983841 0.000000 4.552817 4.005281 5.007612 6.174490 6.137754 7.010900 3.200722 3.547488 6.256588 3.837819 6.647776 6.397273 6.194307 7.024955 5.535857 0.965028 1.548925 0.000000 2.771904 1.795423 3.212126 6.186693 4.691981 5.255918 3.918349 3.367079 5.176548 4.523301 6.183331 5.817127 5.332860 5.827030 4.382914 2.769790 3.038350 3.283742 0.000000 3.239182 2.308189 3.860089 6.799628 5.480969 6.003396 4.421390 3.882422 5.906538 5.147117 6.779717 6.301147 5.554960 6.000652 4.630535 3.230303 3.544215 3.494506 0.965096 0.000000 3.036365 2.175364 3.464608 5.936832 4.830077 5.530865 3.373799 3.049271 5.218308 3.996952 6.086386 5.774737 5.425466 6.054146 4.536220 1.794826 2.178518 2.326389 0.983920 1.548791 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:-.0552,-1.0606,-.5474;-1.0086,-1.2847,-.4664;.3655,-1.2619,.3154;2.4715,1.632,.7899;1.4111,-1.1986,1.8061;1.9694,-1.9802,1.8984;-.4366,1.6758,-.0214;-.2279,.739,-.2296;2.0024,-.4996,1.4457;.0983,1.8782,.7565;2.9099,.7953,.5896;2.6586,.597,-.3398;2.0426,.0647,-1.9577;2.6079,-.6281,-2.321;1.2539,-.4018,-1.6134;-3.1086,1.1907,.4967;-2.1767,1.4631,.3377;-3.6356,1.7183,-.1158;-2.7862,-1.4496,-.2758;-3.1951,-1.5942,-1.1379;-2.9995,-.5182,-.0412; 1.5726106 0.6923274 0.6650562 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= 2.69D-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 -535.356729843513 -535.356729844 1 5.335013084532e+02 -2.015031673993e+03 5.715494456094e+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. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068056. 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= 2.95D+01 1.34D+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= 9.44D-01 1.44D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.01D-02 9.93D-03. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.12D-05 5.79D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.05D-08 2.15D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.80D-11 6.03D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.83D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.931 1.398 74.950 0.427 1.448 73.030 71.263 0.400 70.132 0.997 1.401 67.984 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1829.100S Mon Apr 24 20:02:09 2023 -19.12594 -19.12500 -19.12442 -19.12365 -19.12341 -19.12289 -19.11739 -1.02598 -1.01994 -1.01166 -1.01110 -1.00839 -1.00221 -0.99286 -0.54456 -0.53917 -0.53294 -0.52940 -0.52810 -0.52512 -0.52069 -0.43176 -0.42202 -0.40634 -0.40281 -0.39760 -0.38664 -0.37465 -0.32801 -0.32609 -0.32514 -0.32356 -0.32160 -0.32113 -0.31716 0.00498 0.03698 0.05117 0.05940 0.07734 0.08703 0.10737 0.11805 0.12337 0.12574 0.13823 0.14558 0.14848 0.15898 0.16529 0.17410 0.17950 0.18481 0.19203 0.19709 0.20381 0.20724 0.21532 0.22742 0.23782 0.24497 0.24794 0.25987 0.26037 0.26453 0.27306 0.28003 0.28483 0.30109 0.31657 0.31874 0.34401 0.38556 0.39822 0.42288 0.43959 0.48415 0.49588 0.50792 0.51118 0.52820 0.53410 0.55543 0.56246 0.57466 0.59077 0.61462 0.62311 0.63764 0.65008 0.68116 0.91840 0.92365 0.95444 0.95915 0.97016 0.97586 0.98537 0.99660 1.00549 1.01425 1.02870 1.05151 1.05988 1.06578 1.07414 1.08289 1.09097 1.10297 1.11289 1.13962 1.15968 1.21408 1.23830 1.24531 1.26381 1.27309 1.27444 1.29047 1.29899 1.31562 1.32611 1.34455 1.36387 1.38780 1.39965 1.41470 1.41572 1.44742 1.45179 1.45723 1.49188 1.55140 1.55838 1.60008 1.61068 1.62266 1.63800 1.64756 1.66706 1.70343 1.71435 1.73449 1.76011 1.78005 1.78708 1.85698 2.02300 2.02403 2.02740 2.03381 2.04771 2.07924 2.24071 2.24938 2.28685 2.30622 2.31960 2.36292 2.37345 2.46532 2.56980 2.57828 2.58023 2.59387 2.60419 2.64370 2.71257 2.71468 2.72286 2.73427 2.74533 2.75705 2.82138 2.83252 3.06739 3.07451 3.08276 3.08822 3.09189 3.10300 3.11282 3.12588 3.13370 3.14003 3.15070 3.16564 3.20978 3.21230 3.28781 3.29399 3.30344 3.31864 3.33276 3.33990 3.35279 3.68131 3.69863 3.70373 3.71132 3.71941 3.72806 3.79317 3.88824 3.89366 3.89742 3.90541 3.91721 3.94879 3.96891 4.99039 4.99253 5.00484 5.00882 5.02150 5.03722 5.07237 5.33221 5.36316 5.39037 5.40323 5.41520 5.43385 5.49682 5.63475 5.64692 5.66031 5.66687 5.67251 5.72031 5.73634 49.86373 49.87430 49.89003 49.89127 49.90754 49.92158 49.96619 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 -0.882641 0.469220 0.411276 0.309019 -0.749720 0.325129 -0.699207 0.404539 0.419768 0.311111 -0.714595 0.400459 -0.711059 0.318312 0.397323 -0.730701 0.405013 0.317147 -0.745387 0.316967 0.428027 -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 -0.002145 -0.004822 0.016442 -0.005117 0.004576 -0.008541 -0.000393 -0.00000 2.04938331e-01 -1.13833670e-01 -8.09363079e-01 7.69308099e+01 1.39793591e+00 7.49500184e+01 4.26916979e-01 1.44763603e+00 7.30296076e+01 -0.0011 0.0008 0.0010 6.6306 11.5436 15.8847 25.6768 45.2916 52.7868 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 23.8240 45.2485 52.5587 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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:.1695,1.1596,-.3213;.275,1.6166,.5422;-.7914,1.0225,-.4626;-.8688,-2.3727,-1.6879;-2.4061,.314,-.9213;-2.8816,.8615,-1.5578;.6473,-1.4022,.7362;.4889,-.5405,.2927;-2.0128,-.4159,-1.4511;-.1394,-1.9264,.5397;-1.0632,-1.6704,-2.3215;-.2112,-1.1936,-2.4363;1.2599,-.1396,-2.5074;1.2263,.4322,-3.2843;1.006,.4336,-1.7557;.7223,-.3238,3.2809;.7087,-.801,2.4206;1.5848,-.5199,3.6666;.5149,2.2241,2.2146;1.3636,2.6792,2.2781;.6488,1.3623,2.6701; 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:.1695,1.1596,-.3213;.275,1.6166,.5422;-.7914,1.0225,-.4626;-.8688,-2.3727,-1.6879;-2.4061,.314,-.9213;-2.8816,.8615,-1.5578;.6473,-1.4022,.7362;.4889,-.5405,.2927;-2.0128,-.4159,-1.4511;-.1394,-1.9264,.5397;-1.0632,-1.6704,-2.3215;-.2112,-1.1936,-2.4363;1.2599,-.1396,-2.5074;1.2263,.4322,-3.2843;1.006,.4336,-1.7557;.7223,-.3238,3.2809;.7087,-.801,2.4206;1.5848,-.5199,3.6666;.5149,2.2241,2.2146;1.3636,2.6792,2.2781;.6488,1.3623,2.6701; 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/ CONF114 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 35 374.6328626588 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) -0.0172376374 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982676 0.000000 0.980821 1.581039 0.000000 3.927188 4.711246 3.610385 0.000000 2.776391 3.320607 1.821953 3.188968 0.000000 3.305595 3.865803 2.365275 3.811641 0.964907 0.000000 2.812452 3.047834 3.063725 3.019420 3.875053 4.779180 0.000000 1.835609 2.181919 2.157012 3.020507 3.253483 4.092783 0.982044 0.000000 2.919080 3.652149 2.130275 2.279006 0.983947 1.548575 3.582364 3.052076 0.000000 3.218732 3.567089 3.182094 2.386102 3.505978 4.437554 0.965523 1.541610 3.123202 0.000000 3.678164 4.560191 3.283444 0.965611 2.775211 3.209436 3.513862 3.243425 1.798081 3.017476 0.000000 3.186804 4.123711 3.023809 1.543573 3.063620 3.482333 3.293231 2.892103 2.195758 3.065685 0.983028 0.000000 2.766929 3.654365 3.120821 3.192123 4.020039 4.365317 3.534268 2.931887 3.450044 3.799425 2.788287 1.811123 0.000000 3.228754 4.116991 3.518689 3.847685 4.334883 4.476558 4.456978 3.779477 3.817247 4.695775 3.254095 2.329926 0.965123 0.000000 1.812227 2.685893 2.291173 3.375620 3.514637 3.916109 3.115872 2.326396 3.150838 3.485716 3.004739 2.143072 0.978850 1.544374 0.000000 3.934712 3.386017 4.256434 5.605223 5.277469 6.148666 2.764739 3.005060 5.466313 3.290126 6.032201 5.857794 5.816128 6.627687 5.101059 0.000000 3.413705 3.092129 3.726740 4.673208 4.702513 5.610932 1.789526 2.155042 4.748161 2.350241 5.136428 4.958825 5.002731 5.859569 4.365129 0.983841 0.000000 4.552817 4.005281 5.007612 6.174490 6.137754 7.010900 3.200722 3.547488 6.256588 3.837819 6.647776 6.397273 6.194307 7.024955 5.535857 0.965028 1.548925 0.000000 2.771904 1.795423 3.212126 6.186693 4.691981 5.255918 3.918349 3.367079 5.176548 4.523301 6.183331 5.817127 5.332860 5.827030 4.382914 2.769790 3.038350 3.283742 0.000000 3.239182 2.308189 3.860089 6.799628 5.480969 6.003396 4.421390 3.882422 5.906538 5.147117 6.779717 6.301147 5.554960 6.000652 4.630535 3.230303 3.544215 3.494506 0.965096 0.000000 3.036365 2.175364 3.464608 5.936832 4.830077 5.530865 3.373799 3.049271 5.218308 3.996952 6.086386 5.774737 5.425466 6.054146 4.536220 1.794826 2.178518 2.326389 0.983920 1.548791 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:-.0552,-1.0606,-.5474;-1.0086,-1.2847,-.4664;.3655,-1.2619,.3154;2.4715,1.632,.7899;1.4111,-1.1986,1.8061;1.9694,-1.9802,1.8984;-.4366,1.6758,-.0214;-.2279,.739,-.2296;2.0024,-.4996,1.4457;.0983,1.8782,.7565;2.9099,.7953,.5896;2.6586,.597,-.3398;2.0426,.0647,-1.9577;2.6079,-.6281,-2.321;1.2539,-.4018,-1.6134;-3.1086,1.1907,.4967;-2.1767,1.4631,.3377;-3.6356,1.7183,-.1158;-2.7862,-1.4496,-.2758;-3.1951,-1.5942,-1.1379;-2.9995,-.5182,-.0412; 1.5726106 0.6923274 0.6650562 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= 2.69D-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 -535.356729843513 -535.356729844 1 5.335012981932e+02 -2.015031670753e+03 5.715494526292e+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. PT44.200S Mon Apr 24 20:02:14 2023 -19.12594 -19.12500 -19.12442 -19.12365 -19.12341 -19.12289 -19.11739 -1.02598 -1.01994 -1.01166 -1.01110 -1.00839 -1.00221 -0.99286 -0.54456 -0.53917 -0.53294 -0.52940 -0.52810 -0.52512 -0.52069 -0.43176 -0.42202 -0.40634 -0.40281 -0.39760 -0.38664 -0.37465 -0.32801 -0.32609 -0.32514 -0.32356 -0.32160 -0.32113 -0.31716 0.00498 0.03698 0.05117 0.05940 0.07734 0.08703 0.10737 0.11805 0.12337 0.12574 0.13823 0.14558 0.14848 0.15898 0.16529 0.17410 0.17950 0.18481 0.19203 0.19709 0.20381 0.20724 0.21532 0.22742 0.23782 0.24497 0.24794 0.25987 0.26037 0.26453 0.27306 0.28003 0.28483 0.30109 0.31657 0.31874 0.34401 0.38556 0.39822 0.42288 0.43959 0.48415 0.49588 0.50792 0.51118 0.52820 0.53410 0.55543 0.56246 0.57466 0.59077 0.61462 0.62311 0.63764 0.65008 0.68116 0.91840 0.92365 0.95444 0.95915 0.97016 0.97586 0.98537 0.99660 1.00549 1.01425 1.02870 1.05151 1.05988 1.06578 1.07414 1.08289 1.09097 1.10297 1.11289 1.13962 1.15968 1.21408 1.23830 1.24531 1.26381 1.27309 1.27444 1.29047 1.29899 1.31562 1.32611 1.34455 1.36387 1.38780 1.39965 1.41470 1.41572 1.44742 1.45179 1.45723 1.49188 1.55140 1.55838 1.60008 1.61068 1.62266 1.63800 1.64756 1.66706 1.70343 1.71435 1.73449 1.76011 1.78005 1.78709 1.85698 2.02300 2.02403 2.02740 2.03381 2.04771 2.07924 2.24071 2.24938 2.28685 2.30622 2.31960 2.36292 2.37345 2.46532 2.56980 2.57828 2.58023 2.59387 2.60419 2.64370 2.71257 2.71468 2.72286 2.73427 2.74533 2.75705 2.82138 2.83252 3.06739 3.07451 3.08276 3.08822 3.09189 3.10300 3.11282 3.12588 3.13370 3.14003 3.15070 3.16564 3.20978 3.21230 3.28781 3.29399 3.30344 3.31864 3.33276 3.33990 3.35279 3.68131 3.69863 3.70373 3.71132 3.71941 3.72806 3.79317 3.88824 3.89366 3.89742 3.90541 3.91721 3.94879 3.96891 4.99039 4.99253 5.00484 5.00882 5.02150 5.03722 5.07237 5.33221 5.36316 5.39037 5.40323 5.41521 5.43385 5.49682 5.63475 5.64692 5.66031 5.66687 5.67251 5.72031 5.73634 49.86373 49.87430 49.89003 49.89127 49.90755 49.92158 49.96619 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 -0.882641 0.469220 0.411276 0.309019 -0.749720 0.325129 -0.699207 0.404538 0.419768 0.311111 -0.714594 0.400458 -0.711059 0.318312 0.397323 -0.730701 0.405013 0.317147 -0.745387 0.316967 0.428027 -0.00000 0.5209 -0.2893 -2.0572 2.1418 -44.8358 -43.2731 -51.0042 -9.7221 10.7422 6.6818 1.5352 3.0979 -4.6331 -9.7221 10.7422 6.6818 -39.9724 2.9931 -12.3232 16.8754 -8.8732 -52.5490 2.4152 -13.2009 8.9432 4.1816 -1367.4203 -418.5833 -412.9931 -136.7441 94.3310 -40.1589 5.1115 7.2623 34.9150 -243.6339 -255.9894 -115.0388 9.2430 53.6495 -14.8347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF114 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3567298 RMSD=2.980e-09 Dipole=0.6493419,0.2413474,-0.4797222 Quadrupole=-0.4016612,1.3819948,-0.9803336,3.9310166,9.5914312,-6.4017262 PG=C01 [X(H14O7)] 0 0.16945364 1.159634222 -0.3213415497 0 0.2749563845 1.6165621317 0.5422202021 0 -0.7914088499 1.0225220358 -0.4626012179 0 -0.8687794235 -2.3726892877 -1.6879324193 0 -2.4060755383 0.3140447926 -0.9213196166 0 -2.8816357783 0.8615170885 -1.557843136 0 0.6472753194 -1.4022159421 0.7362495432 0 0.4889315682 -0.540458174 0.2927274568 0 -2.0128218267 -0.4159216365 -1.4510866849 0 -0.1393953501 -1.9263789642 0.5396875847 0 -1.0631664607 -1.6703811514 -2.3214785933 0 -0.211180012 -1.1936377316 -2.4362763906 0 1.2598781249 -0.1395542102 -2.5074296974 0 1.2262531448 0.4321792793 -3.2842514497 0 1.0059972251 0.4336317927 -1.755664862 0 0.7222639489 -0.3237561855 3.2808679414 0 0.7086516266 -0.8010158424 2.4206467477 0 1.5848045939 -0.5199177256 3.6666439495 0 0.5149397326 2.2241424224 2.2145827623 0 1.3636249482 2.6792356923 2.2780946958 0 0.6488459367 1.3623485251 2.6700803585 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:.1695,1.1596,-.3213;.275,1.6166,.5422;-.7914,1.0225,-.4626;-.8688,-2.3727,-1.6879;-2.4061,.314,-.9213;-2.8816,.8615,-1.5578;.6473,-1.4022,.7362;.4889,-.5405,.2927;-2.0128,-.4159,-1.4511;-.1394,-1.9264,.5397;-1.0632,-1.6704,-2.3215;-.2112,-1.1936,-2.4363;1.2599,-.1396,-2.5074;1.2263,.4322,-3.2843;1.006,.4336,-1.7557;.7223,-.3238,3.2809;.7087,-.801,2.4206;1.5848,-.5199,3.6666;.5149,2.2241,2.2146;1.3636,2.6792,2.2781;.6488,1.3623,2.6701; 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/ CONF114 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 35 374.6328626588 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) -0.0172376374 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982676 0.000000 0.980821 1.581039 0.000000 3.927188 4.711246 3.610385 0.000000 2.776391 3.320607 1.821953 3.188968 0.000000 3.305595 3.865803 2.365275 3.811641 0.964907 0.000000 2.812452 3.047834 3.063725 3.019420 3.875053 4.779180 0.000000 1.835609 2.181919 2.157012 3.020507 3.253483 4.092783 0.982044 0.000000 2.919080 3.652149 2.130275 2.279006 0.983947 1.548575 3.582364 3.052076 0.000000 3.218732 3.567089 3.182094 2.386102 3.505978 4.437554 0.965523 1.541610 3.123202 0.000000 3.678164 4.560191 3.283444 0.965611 2.775211 3.209436 3.513862 3.243425 1.798081 3.017476 0.000000 3.186804 4.123711 3.023809 1.543573 3.063620 3.482333 3.293231 2.892103 2.195758 3.065685 0.983028 0.000000 2.766929 3.654365 3.120821 3.192123 4.020039 4.365317 3.534268 2.931887 3.450044 3.799425 2.788287 1.811123 0.000000 3.228754 4.116991 3.518689 3.847685 4.334883 4.476558 4.456978 3.779477 3.817247 4.695775 3.254095 2.329926 0.965123 0.000000 1.812227 2.685893 2.291173 3.375620 3.514637 3.916109 3.115872 2.326396 3.150838 3.485716 3.004739 2.143072 0.978850 1.544374 0.000000 3.934712 3.386017 4.256434 5.605223 5.277469 6.148666 2.764739 3.005060 5.466313 3.290126 6.032201 5.857794 5.816128 6.627687 5.101059 0.000000 3.413705 3.092129 3.726740 4.673208 4.702513 5.610932 1.789526 2.155042 4.748161 2.350241 5.136428 4.958825 5.002731 5.859569 4.365129 0.983841 0.000000 4.552817 4.005281 5.007612 6.174490 6.137754 7.010900 3.200722 3.547488 6.256588 3.837819 6.647776 6.397273 6.194307 7.024955 5.535857 0.965028 1.548925 0.000000 2.771904 1.795423 3.212126 6.186693 4.691981 5.255918 3.918349 3.367079 5.176548 4.523301 6.183331 5.817127 5.332860 5.827030 4.382914 2.769790 3.038350 3.283742 0.000000 3.239182 2.308189 3.860089 6.799628 5.480969 6.003396 4.421390 3.882422 5.906538 5.147117 6.779717 6.301147 5.554960 6.000652 4.630535 3.230303 3.544215 3.494506 0.965096 0.000000 3.036365 2.175364 3.464608 5.936832 4.830077 5.530865 3.373799 3.049271 5.218308 3.996952 6.086386 5.774737 5.425466 6.054146 4.536220 1.794826 2.178518 2.326389 0.983920 1.548791 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:-.0552,-1.0606,-.5474;-1.0086,-1.2847,-.4664;.3655,-1.2619,.3154;2.4715,1.632,.7899;1.4111,-1.1986,1.8061;1.9694,-1.9802,1.8984;-.4366,1.6758,-.0214;-.2279,.739,-.2296;2.0024,-.4996,1.4457;.0983,1.8782,.7565;2.9099,.7953,.5896;2.6586,.597,-.3398;2.0426,.0647,-1.9577;2.6079,-.6281,-2.321;1.2539,-.4018,-1.6134;-3.1086,1.1907,.4967;-2.1767,1.4631,.3377;-3.6356,1.7183,-.1158;-2.7862,-1.4496,-.2758;-3.1951,-1.5942,-1.1379;-2.9995,-.5182,-.0412; 1.5726106 0.6923274 0.6650562 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= 2.69D-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 -535.356729843512 -535.356729844 1 5.335012981932e+02 -2.015031670753e+03 5.715494526292e+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 7.8213 158.52 0.0450 0.000 30 36 0.10269 33 36 0.20410 34 36 0.12204 35 36 0.63651 -535.069300746 2 Singlet-A 7.9310 156.33 0.0152 0.000 29 36 0.12360 30 36 0.16133 31 36 0.13572 33 36 -0.25188 34 36 0.58104 3 Singlet-A 7.9635 155.69 0.1390 0.000 30 36 0.24768 32 36 0.44128 33 36 0.38980 35 36 -0.21093 4 Singlet-A 8.0077 154.83 0.0716 0.000 29 36 0.19143 30 36 0.38026 31 36 0.20553 32 36 0.19178 33 36 -0.29654 34 36 -0.33469 5 Singlet-A 8.0352 154.30 0.0341 0.000 29 36 -0.22328 30 36 -0.27099 31 36 -0.15699 32 36 0.44840 33 36 -0.29082 33 37 -0.16082 6 Singlet-A 8.0900 153.26 0.1277 0.000 29 36 0.18965 30 36 -0.37063 31 36 0.50906 32 36 0.11836 33 36 0.10512 7 Singlet-A 8.1448 152.23 0.0768 0.000 29 36 0.55083 30 36 -0.12230 31 36 -0.31786 31 37 -0.16694 32 36 0.10697 8 Singlet-A 8.7787 141.23 0.0081 0.000 33 36 0.18325 33 37 -0.27138 35 36 -0.12115 35 37 0.56902 9 Singlet-A 8.9095 139.16 0.0309 0.000 31 37 0.15753 32 37 -0.25140 33 37 0.44725 34 37 0.28364 35 37 0.26114 10 Singlet-A 8.9455 138.60 0.0209 0.000 29 36 -0.13265 29 37 0.22735 30 37 -0.10966 31 36 0.13006 31 37 -0.35286 32 37 0.20490 33 38 0.10366 34 37 0.39211 35 37 0.13458 11 Singlet-A 9.0177 137.49 0.0013 0.000 29 37 -0.16685 31 37 0.13065 32 37 -0.18390 32 39 0.12746 33 37 -0.32495 34 36 0.11574 34 37 0.40468 34 38 -0.11710 35 37 -0.15972 12 Singlet-A 9.0391 137.16 0.0242 0.000 30 37 0.20463 30 38 0.12613 31 37 0.27601 32 36 0.10591 32 37 0.46640 34 39 0.19352 13 Singlet-A 9.0643 136.78 0.0230 0.000 29 39 0.11716 30 37 0.48220 31 36 -0.11330 31 37 -0.15926 31 38 0.15741 31 39 0.12799 32 38 0.18998 33 38 0.12612 34 39 -0.10338 35 38 0.13293 14 Singlet-A 9.1189 135.96 0.0276 0.000 29 36 0.10689 29 37 0.27818 30 37 0.29701 31 37 0.16575 32 39 -0.11069 33 37 -0.13245 33 38 -0.17070 34 37 0.15197 34 38 0.25585 34 39 -0.10012 35 38 -0.24257 15 Singlet-A 9.1840 135.00 0.0043 0.000 29 37 0.12272 33 38 0.13657 34 38 0.33056 35 38 0.51832 16 Singlet-A 9.2396 134.19 0.0310 0.000 29 37 0.39112 30 37 0.14187 30 38 0.12070 31 38 -0.12510 32 37 -0.26127 32 38 -0.13868 32 39 0.10490 34 37 -0.14803 34 38 -0.23540 34 39 0.22264 35 38 0.11818 35 39 -0.10533 17 Singlet-A 9.2806 133.60 0.0044 0.000 28 36 -0.14751 29 37 0.23256 30 37 -0.15188 31 37 0.33321 32 38 0.32893 33 38 0.27511 34 38 -0.17125 35 38 -0.12180 18 Singlet-A 9.3251 132.96 0.0094 0.000 28 36 -0.10139 29 37 0.20712 29 38 0.23015 29 40 0.10001 30 37 -0.15279 30 38 -0.15008 31 38 0.36503 32 37 0.12434 32 38 -0.10010 33 38 -0.31168 35 38 0.12649 19 Singlet-A 9.3461 132.66 0.0120 0.000 28 36 0.17331 30 38 0.30475 32 38 0.40289 33 38 -0.30895 34 38 -0.19248 20 Singlet-A 9.3684 132.34 0.0138 0.000 28 36 -0.13311 29 37 -0.13005 29 38 0.29907 30 38 0.42031 31 38 0.16783 33 38 0.15658 33 40 -0.10121 34 38 0.19134 34 39 0.10540 35 38 -0.16461 PT1601.700S Mon Apr 24 20:05:36 2023 -19.12594 -19.12500 -19.12442 -19.12365 -19.12341 -19.12289 -19.11739 -1.02598 -1.01994 -1.01166 -1.01110 -1.00839 -1.00221 -0.99286 -0.54456 -0.53917 -0.53294 -0.52940 -0.52810 -0.52512 -0.52069 -0.43176 -0.42202 -0.40634 -0.40281 -0.39760 -0.38664 -0.37465 -0.32801 -0.32609 -0.32514 -0.32356 -0.32160 -0.32113 -0.31716 0.00498 0.03698 0.05117 0.05940 0.07734 0.08703 0.10737 0.11805 0.12337 0.12574 0.13823 0.14558 0.14848 0.15898 0.16529 0.17410 0.17950 0.18481 0.19203 0.19709 0.20381 0.20724 0.21532 0.22742 0.23782 0.24497 0.24794 0.25987 0.26037 0.26453 0.27306 0.28003 0.28483 0.30109 0.31657 0.31874 0.34401 0.38556 0.39822 0.42288 0.43959 0.48415 0.49588 0.50792 0.51118 0.52820 0.53410 0.55543 0.56246 0.57466 0.59077 0.61462 0.62311 0.63764 0.65008 0.68116 0.91840 0.92365 0.95444 0.95915 0.97016 0.97586 0.98537 0.99660 1.00549 1.01425 1.02870 1.05151 1.05988 1.06578 1.07414 1.08289 1.09097 1.10297 1.11289 1.13962 1.15968 1.21408 1.23830 1.24531 1.26381 1.27309 1.27444 1.29047 1.29899 1.31562 1.32611 1.34455 1.36387 1.38780 1.39965 1.41470 1.41572 1.44742 1.45179 1.45723 1.49188 1.55140 1.55838 1.60008 1.61068 1.62266 1.63800 1.64756 1.66706 1.70343 1.71435 1.73449 1.76011 1.78005 1.78709 1.85698 2.02300 2.02403 2.02740 2.03381 2.04771 2.07924 2.24071 2.24938 2.28685 2.30622 2.31960 2.36292 2.37345 2.46532 2.56980 2.57828 2.58023 2.59387 2.60419 2.64370 2.71257 2.71468 2.72286 2.73427 2.74533 2.75705 2.82138 2.83252 3.06739 3.07451 3.08276 3.08822 3.09189 3.10300 3.11282 3.12588 3.13370 3.14003 3.15070 3.16564 3.20978 3.21230 3.28781 3.29399 3.30344 3.31864 3.33276 3.33990 3.35279 3.68131 3.69863 3.70373 3.71132 3.71941 3.72806 3.79317 3.88824 3.89366 3.89742 3.90541 3.91721 3.94879 3.96891 4.99039 4.99253 5.00484 5.00882 5.02150 5.03722 5.07237 5.33221 5.36316 5.39037 5.40323 5.41521 5.43385 5.49682 5.63475 5.64692 5.66031 5.66687 5.67251 5.72031 5.73634 49.86373 49.87430 49.89003 49.89127 49.90755 49.92158 49.96619 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 -0.882641 0.469220 0.411276 0.309019 -0.749720 0.325129 -0.699207 0.404538 0.419768 0.311111 -0.714594 0.400458 -0.711059 0.318312 0.397323 -0.730701 0.405013 0.317147 -0.745387 0.316967 0.428027 -0.00000 0.5209 -0.2893 -2.0572 2.1418 -44.8358 -43.2731 -51.0042 -9.7221 10.7422 6.6818 1.5352 3.0979 -4.6331 -9.7221 10.7422 6.6818 -39.9724 2.9931 -12.3232 16.8754 -8.8732 -52.5490 2.4152 -13.2009 8.9432 4.1816 -1367.4203 -418.5833 -412.9931 -136.7441 94.3310 -40.1589 5.1115 7.2623 34.9150 -243.6339 -255.9894 -115.0388 9.2430 53.6495 -14.8347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF114 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3567298 RMSD=2.980e-09 PG=C01 [X(H14O7)] 0 0.16945364 1.159634222 -0.3213415497 0 0.2749563845 1.6165621317 0.5422202021 0 -0.7914088499 1.0225220358 -0.4626012179 0 -0.8687794235 -2.3726892877 -1.6879324193 0 -2.4060755383 0.3140447926 -0.9213196166 0 -2.8816357783 0.8615170885 -1.557843136 0 0.6472753194 -1.4022159421 0.7362495432 0 0.4889315682 -0.540458174 0.2927274568 0 -2.0128218267 -0.4159216365 -1.4510866849 0 -0.1393953501 -1.9263789642 0.5396875847 0 -1.0631664607 -1.6703811514 -2.3214785933 0 -0.211180012 -1.1936377316 -2.4362763906 0 1.2598781249 -0.1395542102 -2.5074296974 0 1.2262531448 0.4321792793 -3.2842514497 0 1.0059972251 0.4336317927 -1.755664862 0 0.7222639489 -0.3237561855 3.2808679414 0 0.7086516266 -0.8010158424 2.4206467477 0 1.5848045939 -0.5199177256 3.6666439495 0 0.5149397326 2.2241424224 2.2145827623 0 1.3636249482 2.6792356923 2.2780946958 0 0.6488459367 1.3623485251 2.6700803585 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:.1695,1.1596,-.3213;.275,1.6166,.5422;-.7914,1.0225,-.4626;-.8688,-2.3727,-1.6879;-2.4061,.314,-.9213;-2.8816,.8615,-1.5578;.6473,-1.4022,.7362;.4889,-.5405,.2927;-2.0128,-.4159,-1.4511;-.1394,-1.9264,.5397;-1.0632,-1.6704,-2.3215;-.2112,-1.1936,-2.4363;1.2599,-.1396,-2.5074;1.2263,.4322,-3.2843;1.006,.4336,-1.7557;.7223,-.3238,3.2809;.7087,-.801,2.4206;1.5848,-.5199,3.6666;.5149,2.2241,2.2146;1.3636,2.6792,2.2781;.6488,1.3623,2.6701; 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/ CONF114 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 35 374.6328626588 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) -0.0172376374 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982676 0.000000 0.980821 1.581039 0.000000 3.927188 4.711246 3.610385 0.000000 2.776391 3.320607 1.821953 3.188968 0.000000 3.305595 3.865803 2.365275 3.811641 0.964907 0.000000 2.812452 3.047834 3.063725 3.019420 3.875053 4.779180 0.000000 1.835609 2.181919 2.157012 3.020507 3.253483 4.092783 0.982044 0.000000 2.919080 3.652149 2.130275 2.279006 0.983947 1.548575 3.582364 3.052076 0.000000 3.218732 3.567089 3.182094 2.386102 3.505978 4.437554 0.965523 1.541610 3.123202 0.000000 3.678164 4.560191 3.283444 0.965611 2.775211 3.209436 3.513862 3.243425 1.798081 3.017476 0.000000 3.186804 4.123711 3.023809 1.543573 3.063620 3.482333 3.293231 2.892103 2.195758 3.065685 0.983028 0.000000 2.766929 3.654365 3.120821 3.192123 4.020039 4.365317 3.534268 2.931887 3.450044 3.799425 2.788287 1.811123 0.000000 3.228754 4.116991 3.518689 3.847685 4.334883 4.476558 4.456978 3.779477 3.817247 4.695775 3.254095 2.329926 0.965123 0.000000 1.812227 2.685893 2.291173 3.375620 3.514637 3.916109 3.115872 2.326396 3.150838 3.485716 3.004739 2.143072 0.978850 1.544374 0.000000 3.934712 3.386017 4.256434 5.605223 5.277469 6.148666 2.764739 3.005060 5.466313 3.290126 6.032201 5.857794 5.816128 6.627687 5.101059 0.000000 3.413705 3.092129 3.726740 4.673208 4.702513 5.610932 1.789526 2.155042 4.748161 2.350241 5.136428 4.958825 5.002731 5.859569 4.365129 0.983841 0.000000 4.552817 4.005281 5.007612 6.174490 6.137754 7.010900 3.200722 3.547488 6.256588 3.837819 6.647776 6.397273 6.194307 7.024955 5.535857 0.965028 1.548925 0.000000 2.771904 1.795423 3.212126 6.186693 4.691981 5.255918 3.918349 3.367079 5.176548 4.523301 6.183331 5.817127 5.332860 5.827030 4.382914 2.769790 3.038350 3.283742 0.000000 3.239182 2.308189 3.860089 6.799628 5.480969 6.003396 4.421390 3.882422 5.906538 5.147117 6.779717 6.301147 5.554960 6.000652 4.630535 3.230303 3.544215 3.494506 0.965096 0.000000 3.036365 2.175364 3.464608 5.936832 4.830077 5.530865 3.373799 3.049271 5.218308 3.996952 6.086386 5.774737 5.425466 6.054146 4.536220 1.794826 2.178518 2.326389 0.983920 1.548791 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:-.0552,-1.0606,-.5474;-1.0086,-1.2847,-.4664;.3655,-1.2619,.3154;2.4715,1.632,.7899;1.4111,-1.1986,1.8061;1.9694,-1.9802,1.8984;-.4366,1.6758,-.0214;-.2279,.739,-.2296;2.0024,-.4996,1.4457;.0983,1.8782,.7565;2.9099,.7953,.5896;2.6586,.597,-.3398;2.0426,.0647,-1.9577;2.6079,-.6281,-2.321;1.2539,-.4018,-1.6134;-3.1086,1.1907,.4967;-2.1767,1.4631,.3377;-3.6356,1.7183,-.1158;-2.7862,-1.4496,-.2758;-3.1951,-1.5942,-1.1379;-2.9995,-.5182,-.0412; 1.5726106 0.6923274 0.6650562 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= 1.93D-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 -535.362135443645 -535.376275670547 -0.014140226902 -535.376343327019 -0.000067656472 -535.376356659117 -0.000013332098 -535.376364145133 -0.000007486016 -535.376364194738 -0.000000049605 -535.376364206284 -0.000000011545 -535.376364206568 -0.000000000285 -535.376364207 8 5.334516656055e+02 -2.015170446032e+03 5.717182261328e+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. PT495.800S Mon Apr 24 20:06:38 2023 -19.12575 -19.12471 -19.12414 -19.12343 -19.12319 -19.12263 -19.11709 -1.02486 -1.01880 -1.01051 -1.00996 -1.00726 -1.00102 -0.99171 -0.54339 -0.53797 -0.53171 -0.52816 -0.52687 -0.52390 -0.51948 -0.43181 -0.42217 -0.40650 -0.40301 -0.39777 -0.38696 -0.37492 -0.32824 -0.32634 -0.32536 -0.32376 -0.32182 -0.32137 -0.31737 0.00437 0.03574 0.04970 0.05779 0.07538 0.08592 0.10599 0.11665 0.12222 0.12480 0.13736 0.14425 0.14715 0.15706 0.16399 0.17292 0.17764 0.18327 0.19027 0.19444 0.20151 0.20441 0.21073 0.22553 0.23245 0.24153 0.24447 0.25462 0.25759 0.26082 0.27051 0.27699 0.28187 0.29321 0.30601 0.31035 0.32246 0.37187 0.38580 0.40655 0.42960 0.44691 0.47891 0.48605 0.49035 0.50413 0.50838 0.51104 0.52617 0.53931 0.54019 0.54701 0.56089 0.57592 0.58538 0.60796 0.61375 0.61988 0.63767 0.67007 0.67810 0.69145 0.69907 0.71581 0.72191 0.73639 0.74519 0.75199 0.76981 0.78985 0.79298 0.80893 0.81048 0.81483 0.82886 0.83152 0.83792 0.84925 0.85697 0.87944 0.88661 0.89453 0.91855 0.92286 0.93856 0.94841 0.96264 0.97526 0.98914 0.99120 1.00650 1.01047 1.01565 1.02731 1.03323 1.04042 1.04259 1.06285 1.06895 1.07499 1.07696 1.09023 1.10248 1.11311 1.12403 1.13641 1.13951 1.15093 1.16802 1.18032 1.19332 1.20618 1.21800 1.24196 1.25346 1.26071 1.26182 1.27160 1.28447 1.30483 1.32345 1.34724 1.36875 1.37566 1.39981 1.40377 1.42271 1.44655 1.45873 1.48477 1.50961 1.52485 1.53803 1.54869 1.55978 1.56412 1.58600 1.61270 1.61537 1.62350 1.63866 1.64631 1.67179 1.67823 1.69917 1.76513 1.80688 1.82735 1.86420 1.89207 1.92108 1.95737 2.00844 2.10923 2.18542 2.18847 2.20635 2.23380 2.29125 2.32264 2.36220 2.66892 2.69075 2.71843 2.73156 2.74471 2.76261 2.76913 2.77714 2.79260 2.80807 2.82338 2.83720 2.96245 2.98973 3.06236 3.09955 3.12379 3.13465 3.14294 3.15053 3.17286 3.18402 3.23332 3.25089 3.26676 3.28181 3.29901 3.30783 3.31190 3.33140 3.34984 3.35399 3.37184 3.38715 3.41602 3.43291 3.44177 3.46502 3.46978 3.47744 3.49333 3.51738 3.52893 3.53921 3.54006 3.55235 3.59160 3.61328 3.68497 3.75707 3.76762 3.78892 3.81104 3.81758 3.86235 3.92305 3.99403 4.01481 4.02392 4.03342 4.05493 4.09942 4.13558 4.14422 4.17039 4.18952 4.20504 4.21429 4.24084 4.24920 4.30045 4.30772 4.31851 4.34362 4.34892 4.39095 4.44342 4.63330 4.63780 4.64181 4.64738 4.65590 4.67934 4.74475 4.83638 4.84727 4.85016 4.86273 4.86892 4.92769 4.96104 5.01770 5.02115 5.02464 5.03011 5.04227 5.05105 5.06884 5.13939 5.14570 5.15065 5.15476 5.17333 5.19083 5.22162 5.25936 5.26692 5.28022 5.29022 5.30039 5.30799 5.32374 5.33609 5.34245 5.34966 5.36956 5.37277 5.38374 5.39064 5.40479 5.42484 5.43477 5.44170 5.45560 5.47258 5.50101 5.57983 5.58496 5.58680 5.59300 5.59620 5.60996 5.61548 5.64911 5.67090 5.68301 5.70405 5.71402 5.73683 5.74861 5.78342 5.79766 5.79948 5.84744 5.87939 5.90851 5.99503 6.91534 6.93489 6.96215 6.96731 6.98324 6.99196 7.00028 7.00959 7.02672 7.03109 7.04752 7.06747 7.10151 7.14199 14.35454 14.35830 14.36091 14.37116 14.37553 14.37580 14.38075 14.38237 14.38947 14.39215 14.39442 14.40181 14.40596 14.42462 14.44812 14.45250 14.45874 14.46190 14.46581 14.48805 14.56751 14.66862 14.67121 14.67495 14.67867 14.68403 14.68499 14.74927 15.06095 15.06577 15.06763 15.06769 15.07524 15.08127 15.10389 50.00097 50.00543 50.00794 50.01560 50.02323 50.03430 50.09019 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 -0.898992 0.484893 0.440732 0.288213 -0.804465 0.297334 -0.769900 0.485648 0.491527 0.285747 -0.727266 0.448432 -0.741277 0.288707 0.435106 -0.782179 0.487373 0.291641 -0.777200 0.287780 0.488145 -0.00000 0.5038 -0.2685 -1.9374 2.0198 -44.3394 -42.8905 -50.3316 -9.2383 10.2177 6.3585 1.5145 2.9633 -4.4778 -9.2383 10.2177 6.3585 -38.1839 2.7357 -11.8113 16.0338 -8.5638 -50.4724 2.4028 -12.7064 8.7284 4.0793 -1354.0847 -416.0146 -409.0833 -133.5980 89.6204 -37.8234 4.0546 5.5656 33.1014 -242.7955 -253.2688 -113.9443 9.4521 52.6968 -13.7537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF114 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3763642 RMSD=8.939e-09 Dipole=0.6106684,0.224363,-0.4563011 Quadrupole=-0.424306,1.3299477,-0.9056416,3.7297131,9.1471187,-6.0720564 PG=C01 [X(H14O7)] 0 0.16945364 1.159634222 -0.3213415497 0 0.2749563845 1.6165621317 0.5422202021 0 -0.7914088499 1.0225220358 -0.4626012179 0 -0.8687794235 -2.3726892877 -1.6879324193 0 -2.4060755383 0.3140447926 -0.9213196166 0 -2.8816357783 0.8615170885 -1.557843136 0 0.6472753194 -1.4022159421 0.7362495432 0 0.4889315682 -0.540458174 0.2927274568 0 -2.0128218267 -0.4159216365 -1.4510866849 0 -0.1393953501 -1.9263789642 0.5396875847 0 -1.0631664607 -1.6703811514 -2.3214785933 0 -0.211180012 -1.1936377316 -2.4362763906 0 1.2598781249 -0.1395542102 -2.5074296974 0 1.2262531448 0.4321792793 -3.2842514497 0 1.0059972251 0.4336317927 -1.755664862 0 0.7222639489 -0.3237561855 3.2808679414 0 0.7086516266 -0.8010158424 2.4206467477 0 1.5848045939 -0.5199177256 3.6666439495 0 0.5149397326 2.2241424224 2.2145827623 0 1.3636249482 2.6792356923 2.2780946958 0 0.6488459367 1.3623485251 2.6700803585