Gaussian 16 GINC-CIBELES2-150 LAMSABHI Optimization 8h2O-solo CONF6 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1795,1.4671,-1.3569;1.3136,1.5389,-.3806;1.6412,2.216,-1.746;-.2904,-1.6068,-1.5119;-1.9857,1.8523,-1.879;1.3458,1.4612,1.3448;.3867,1.5309,1.5008;1.5376,-1.3693,-1.5004;1.5214,-.4042,-1.6118;1.5196,.5048,1.4347;1.6386,-1.4774,-.5374;-1.2636,-1.6021,-1.41;-1.4894,-.6589,-1.4782;-1.5237,1.2439,-1.295;-.5651,1.4193,-1.4228;-1.4751,1.2809,1.4474;-2.1357,1.8406,1.867;-1.6188,1.3708,.4827;-1.1952,-1.5515,1.3704;-1.3981,-.6123,1.5246;-1.287,-1.6496,.3988;1.496,-1.3301,1.3117;1.9202,-1.9179,1.9444;.5238,-1.4777,1.4087; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083812/Gau-23479.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083812/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF6 #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 8h2O-solo CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 6 6 7 8 8 10 11 12 12 13 14 14 16 16 16 19 19 19 22 22 2 3 9 15 6 8 12 14 7 10 16 9 11 22 22 13 21 14 15 18 17 18 20 20 21 24 23 24 0.988 0.9621 1.9193 1.7465 1.7275 1.8435 0.9785 0.9616 0.9742 0.9762 1.8794 0.9716 0.9743 1.8392 1.8604 0.9723 1.8095 1.9119 0.9829 1.7847 0.9621 0.9795 1.8963 0.9731 0.9809 1.721 0.9621 0.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 9 2 2 7 6 4 4 9 1 8 4 4 13 12 5 5 5 13 13 15 7 7 7 17 17 18 20 20 21 16 10 10 10 11 11 23 1 1 1 1 1 1 6 6 6 7 8 8 8 9 11 12 12 12 13 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 20 22 22 22 22 22 22 3 9 15 9 15 15 7 10 10 16 9 11 11 8 22 13 21 21 14 13 15 18 15 18 18 17 18 20 18 20 20 21 24 24 19 11 23 24 23 24 24 106.1364 100.2459 100.0744 128.3022 119.0397 98.4131 97.9505 98.009 103.3357 164.0039 96.3551 95.4275 103.0125 162.9785 164.9453 103.1963 96.7079 95.3158 164.3554 125.4585 106.0591 122.3006 98.4911 99.6248 99.7188 126.1838 99.2635 95.2456 105.986 126.2284 97.9151 103.5281 99.4028 96.881 164.9144 98.3058 124.0425 98.9181 124.8542 99.2734 106.1419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 8 6 1 14 12 19 1 8 6 1 14 12 19 2 4 10 15 18 21 24 2 4 10 15 18 21 24 6 12 22 14 16 19 22 6 12 22 14 16 19 22 11 7 9 4 2 2 1 11 7 9 4 2 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.0459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.0946 170.6227 171.5287 169.037 170.5126 170.7745 187.4693 179.1101 191.2413 170.0738 190.2988 180.1491 180.7906 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 9 9 15 15 2 3 15 2 2 2 3 3 3 9 9 9 2 2 2 7 7 7 9 9 11 11 2 10 6 6 6 4 11 4 9 8 8 8 4 21 4 4 13 13 12 12 12 5 5 5 13 13 13 15 15 15 7 17 18 21 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 6 6 7 7 7 8 8 8 8 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 19 19 19 19 19 19 19 19 6 6 6 6 6 6 9 9 9 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 12 12 12 12 7 7 16 16 16 9 9 11 11 22 22 22 13 13 19 19 19 19 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 22 22 22 22 22 22 7 10 7 10 7 10 8 8 8 5 13 18 5 13 18 5 13 18 11 23 24 11 23 24 13 21 13 21 16 16 17 18 20 1 1 22 22 10 23 24 14 14 20 24 20 24 5 15 18 7 17 20 7 17 20 7 17 20 19 19 19 16 16 10 11 23 10 11 23 118.8032 -137.0977 -104.9352 -0.8361 -5.7241 98.3751 42.1994 162.3754 -59.7138 129.0982 -99.1289 0.7906 14.6065 146.3794 -113.701 -129.8262 1.9467 101.8662 5.0928 149.4392 -94.795 103.3637 -112.2899 3.4759 -2.1183 -97.9089 101.2067 5.416 50.4456 -49.7895 -171.284 -53.5721 45.3497 57.5518 -39.5376 -54.2805 43.5404 -44.6856 173.0274 55.8343 -44.5264 53.6552 102.6401 2.6047 -0.8968 -100.9321 162.4072 45.6824 -55.7633 -118.6106 14.0837 146.059 96.4854 -130.8203 1.155 -2.8155 129.8788 -98.1459 -51.329 165.3289 48.8062 -47.758 51.7246 -5.0613 -103.9367 125.0519 99.2645 0.3891 -130.6222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 280 A 272 A 416 280 509.7851916023 24 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= 272 RedAO= T EigKep= 3.11D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 23 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00228 0.00447 0.00636 0.00657 0.00703 0.00883 0.01121 0.01291 0.01578 0.01747 0.01859 0.02110 0.02413 0.02914 0.03015 0.03283 0.03540 0.03789 0.03906 0.04154 0.04271 0.04549 0.04686 0.04847 0.05054 0.05111 0.05470 0.05531 0.05623 0.05671 0.05823 0.06129 0.06383 0.06487 0.06682 0.06856 0.06969 0.07025 0.07482 0.07869 0.08099 0.08742 0.09339 0.09658 0.10123 0.12598 0.13326 0.14195 0.16405 0.39623 0.40040 0.42184 0.46742 0.47125 0.48414 0.49342 0.49589 0.49861 0.51381 0.51650 0.54045 0.55028 0.55078 0.55206 0.64095 -1.46797591e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 1.86869 1.82345 3.52995 3.38545 3.31949 3.49935 1.85382 1.82346 1.84840 1.84920 3.50326 1.84679 1.84686 3.49634 3.51377 1.84606 3.47387 3.54630 1.85832 3.40244 1.82336 1.85663 3.53066 1.84696 1.85612 3.33683 1.82319 1.86663 1.85797 1.68979 1.76191 2.17046 2.15193 1.73999 1.72292 1.75856 1.81287 2.90738 1.66463 1.69899 1.81005 2.90549 2.89916 1.80499 1.67318 1.67659 2.89465 2.18165 1.85772 2.12877 1.73510 1.70928 1.77949 2.20179 1.76095 1.58377 1.85783 2.21567 1.76046 1.80375 1.76484 1.71500 2.88690 1.61949 2.17578 1.68925 2.25612 1.75302 1.86065 3.00111 2.96648 3.00917 2.93745 2.92082 2.96018 2.91308 3.29889 3.12610 3.32927 2.92279 3.33051 3.13851 3.15245 2.20927 -2.24141 -1.81465 0.01785 -0.06992 1.76259 0.83367 2.84596 -0.95330 2.27997 -1.69803 0.01530 0.22617 2.53136 -2.03851 -2.29944 0.00574 1.71907 0.05316 2.58328 -1.70074 1.79318 -1.95988 0.03928 -0.02975 -1.71254 1.78691 0.10412 0.74924 -1.05607 -2.86093 -0.76920 0.99734 0.91578 -0.81078 -0.81329 0.88655 -0.87705 2.94811 0.82340 -0.71188 0.99029 1.76769 -0.01185 -0.04270 -1.82224 2.83581 0.77993 -1.02823 -2.18848 0.14391 2.50727 1.62199 -2.32880 0.03455 -0.12633 2.20606 -1.71376 -1.12877 2.73855 0.63825 -0.60068 1.16856 -0.12331 -1.74458 2.13851 1.69800 0.07673 -2.32336 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00000 0.00042 0.00020 -0.00032 -0.00042 0.00003 0.00000 0.00002 0.00003 -0.00050 -0.00001 0.00002 -0.00001 -0.00015 -0.00002 -0.00005 0.00032 -0.00000 -0.00000 0.00000 0.00001 -0.00058 0.00003 0.00001 -0.00025 0.00000 0.00004 0.00003 0.00010 -0.00034 -0.00041 0.00040 0.00014 0.00020 -0.00014 -0.00005 0.00032 -0.00002 0.00010 -0.00017 0.00006 -0.00028 0.00004 0.00025 0.00013 -0.00014 0.00020 -0.00003 -0.00012 0.00002 -0.00020 0.00016 -0.00066 0.00007 -0.00037 0.00009 0.00048 0.00056 -0.00003 -0.00007 0.00028 -0.00004 0.00011 -0.00061 -0.00045 0.00049 0.00033 0.00003 -0.00016 0.00021 0.00022 -0.00015 -0.00035 -0.00032 0.00005 -0.00006 0.00021 0.00013 0.00014 0.00023 0.00032 0.00043 0.00086 0.00082 0.00040 0.00036 0.00052 0.00048 0.00088 0.00081 0.00119 -0.00019 -0.00002 -0.00021 -0.00019 -0.00002 -0.00021 -0.00012 0.00005 -0.00014 -0.00022 0.00012 -0.00056 -0.00004 0.00031 -0.00037 0.00035 0.00017 0.00019 0.00001 -0.00129 -0.00119 0.00126 0.00103 0.00153 -0.00130 -0.00137 0.00027 0.00025 0.00013 0.00048 -0.00028 0.00002 0.00031 -0.00007 0.00001 -0.00013 -0.00005 -0.00018 -0.00027 -0.00040 -0.00006 -0.00081 0.00031 -0.00005 -0.00080 0.00032 -0.00003 -0.00079 0.00033 -0.00136 -0.00034 -0.00133 0.00110 0.00137 -0.00004 -0.00014 -0.00090 -0.00003 -0.00013 -0.00089 0.00002 0.00001 -0.00030 -0.00005 -0.00004 0.00008 -0.00000 0.00001 -0.00001 0.00001 0.00017 0.00002 0.00003 -0.00006 -0.00023 0.00000 0.00013 0.00012 0.00002 -0.00005 -0.00001 -0.00000 0.00008 0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00003 -0.00012 0.00003 0.00008 -0.00001 0.00002 -0.00007 0.00013 -0.00002 0.00005 0.00009 -0.00009 0.00013 -0.00012 -0.00020 0.00003 0.00017 0.00008 -0.00012 0.00009 0.00002 -0.00003 -0.00016 -0.00002 0.00008 -0.00025 -0.00003 0.00000 0.00008 0.00021 -0.00002 0.00002 -0.00004 -0.00011 -0.00004 0.00034 -0.00024 0.00002 0.00005 -0.00005 -0.00012 0.00033 0.00005 -0.00056 0.00020 0.00002 -0.00027 0.00034 -0.00008 -0.00007 0.00009 -0.00008 -0.00012 0.00017 -0.00022 -0.00012 -0.00012 -0.00006 -0.00006 -0.00003 -0.00003 0.00008 -0.00003 0.00007 0.00010 0.00018 0.00015 0.00020 0.00028 0.00026 -0.00002 0.00006 0.00004 0.00014 0.00037 0.00018 0.00002 0.00025 0.00006 0.00010 -0.00002 0.00023 0.00012 -0.00009 -0.00020 0.00009 0.00001 -0.00001 -0.00020 -0.00014 -0.00030 -0.00021 0.00016 0.00005 0.00024 -0.00014 0.00006 -0.00006 0.00003 -0.00010 -0.00001 0.00009 0.00016 0.00011 0.00009 -0.00023 0.00009 -0.00000 -0.00032 -0.00001 0.00015 -0.00017 0.00014 -0.00004 0.00015 -0.00007 -0.00012 -0.00024 0.00033 -0.00002 -0.00004 0.00035 -0.00001 -0.00002 0.00006 0.00001 0.00012 0.00016 -0.00036 -0.00035 0.00003 0.00001 0.00002 0.00004 -0.00032 0.00001 0.00005 -0.00008 -0.00038 -0.00002 0.00009 0.00044 0.00002 -0.00006 -0.00000 0.00001 -0.00050 0.00004 -0.00001 -0.00029 0.00002 0.00008 -0.00000 -0.00003 -0.00031 -0.00033 0.00039 0.00016 0.00012 -0.00001 -0.00007 0.00038 0.00007 0.00001 -0.00005 -0.00006 -0.00048 0.00007 0.00042 0.00021 -0.00027 0.00029 -0.00001 -0.00015 -0.00013 -0.00022 0.00023 -0.00091 0.00004 -0.00037 0.00017 0.00069 0.00054 -0.00001 -0.00011 0.00017 -0.00008 0.00045 -0.00085 -0.00042 0.00055 0.00029 -0.00010 0.00018 0.00026 -0.00034 0.00005 -0.00033 -0.00058 0.00039 -0.00014 0.00014 0.00022 0.00006 0.00011 0.00049 0.00021 0.00074 0.00070 0.00033 0.00030 0.00049 0.00045 0.00096 0.00078 0.00126 -0.00010 0.00016 -0.00006 0.00001 0.00026 0.00004 -0.00014 0.00012 -0.00010 -0.00009 0.00049 -0.00038 -0.00001 0.00056 -0.00031 0.00045 0.00015 0.00042 0.00012 -0.00138 -0.00139 0.00135 0.00104 0.00151 -0.00149 -0.00152 -0.00003 0.00003 0.00029 0.00053 -0.00003 -0.00012 0.00037 -0.00013 0.00004 -0.00023 -0.00006 -0.00008 -0.00012 -0.00029 0.00003 -0.00104 0.00039 -0.00005 -0.00112 0.00031 0.00011 -0.00096 0.00047 -0.00140 -0.00019 -0.00141 0.00098 0.00113 0.00029 -0.00016 -0.00094 0.00032 -0.00014 -0.00091 1.86875 1.82346 3.53007 3.38561 3.31913 3.49901 1.85385 1.82347 1.84842 1.84924 3.50293 1.84681 1.84691 3.49627 3.51338 1.84604 3.47396 3.54673 1.85833 3.40238 1.82335 1.85664 3.53016 1.84700 1.85611 3.33654 1.82322 1.86670 1.85797 1.68976 1.76159 2.17013 2.15232 1.74015 1.72305 1.75855 1.81280 2.90776 1.66470 1.69901 1.81001 2.90543 2.89868 1.80505 1.67360 1.67680 2.89438 2.18194 1.85771 2.12862 1.73496 1.70906 1.77972 2.20089 1.76098 1.58340 1.85799 2.21636 1.76100 1.80373 1.76473 1.71517 2.88682 1.61994 2.17493 1.68882 2.25667 1.75331 1.86056 3.00128 2.96674 3.00884 2.93750 2.92049 2.95960 2.91347 3.29875 3.12623 3.32949 2.92285 3.33062 3.13900 3.15265 2.21001 -2.24071 -1.81432 0.01815 -0.06943 1.76304 0.83463 2.84674 -0.95204 2.27988 -1.69787 0.01524 0.22618 2.53162 -2.03846 -2.29958 0.00586 1.71897 0.05308 2.58377 -1.70112 1.79317 -1.95932 0.03897 -0.02930 -1.71239 1.78733 0.10424 0.74787 -1.05746 -2.85958 -0.76816 0.99886 0.91429 -0.81229 -0.81332 0.88659 -0.87675 2.94864 0.82336 -0.71200 0.99067 1.76756 -0.01181 -0.04293 -1.82230 2.83573 0.77982 -1.02852 -2.18844 0.14288 2.50766 1.62194 -2.32993 0.03486 -0.12621 2.20510 -1.71329 -1.13017 2.73836 0.63684 -0.59970 1.16970 -0.12302 -1.74474 2.13757 1.69832 0.07660 -2.32427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001065 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.992758e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 6 6 7 8 8 10 11 12 12 13 14 14 16 16 16 19 19 19 22 22 2 3 9 15 6 8 12 14 7 10 16 9 11 22 22 13 21 14 15 18 17 18 20 20 21 24 23 24 0.9889 0.9649 1.868 1.7915 1.7566 1.8518 0.981 0.9649 0.9781 0.9786 1.8538 0.9773 0.9773 1.8502 1.8594 0.9769 1.8383 1.8766 0.9834 1.8005 0.9649 0.9825 1.8683 0.9774 0.9822 1.7658 0.9648 0.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 9 2 2 7 6 4 4 9 1 8 4 4 13 12 5 5 5 13 13 15 7 7 7 17 17 18 20 20 21 16 10 10 10 11 11 23 1 1 1 1 1 1 6 6 6 7 8 8 8 9 11 12 12 12 13 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 20 22 22 22 22 22 22 3 9 15 9 15 15 7 10 10 16 9 11 11 8 22 13 21 21 14 13 15 18 15 18 18 17 18 20 18 20 20 21 24 24 19 11 23 24 23 24 24 106.4541 96.8177 100.9498 124.3583 123.2965 99.6943 98.7162 100.7582 103.8698 166.5808 95.3763 97.3452 103.7085 166.4723 166.1097 103.4181 95.8662 96.0617 165.8513 124.9993 106.4394 121.9693 99.4137 97.9346 101.9571 126.1535 100.8947 90.7431 106.4456 126.9487 100.8669 103.347 101.1181 98.2623 165.4072 92.7897 124.6631 96.7866 129.2664 100.4408 106.6075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 8 6 1 14 12 19 1 8 6 1 14 12 2 4 10 15 18 21 24 2 4 10 15 18 21 6 12 22 14 16 19 22 6 12 22 14 16 19 11 7 9 4 2 2 1 11 7 9 4 2 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.9507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.9668 172.4129 168.3034 167.3508 169.606 166.907 189.0125 179.1123 190.7534 167.4636 190.824 179.8234 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 9 9 15 15 2 3 15 2 2 2 3 3 3 9 9 9 2 2 2 7 7 7 9 9 11 11 2 10 6 6 6 4 11 4 9 8 8 8 4 21 4 4 13 13 12 12 12 5 5 5 13 13 13 15 15 15 7 17 18 21 24 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 6 6 7 7 7 8 8 8 8 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 19 19 19 19 19 19 19 6 6 6 6 6 6 9 9 9 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 12 12 12 12 7 7 16 16 16 9 9 11 11 22 22 22 13 13 19 19 19 19 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 22 22 22 22 22 7 10 7 10 7 10 8 8 8 5 13 18 5 13 18 5 13 18 11 23 24 11 23 24 13 21 13 21 16 16 17 18 20 1 1 22 22 10 23 24 14 14 20 24 20 24 5 15 18 7 17 20 7 17 20 7 17 20 19 19 19 16 16 10 11 23 10 11 126.5819 -128.4232 -103.972 1.0229 -4.0061 100.9888 47.766 163.0616 -54.62 130.6328 -97.2897 0.8765 12.9585 145.036 -116.7979 -131.7483 0.3291 98.4953 3.046 148.0112 -97.4449 102.7418 -112.293 2.2508 -1.7047 -98.1214 102.3823 5.9656 42.9284 -60.5083 -163.9192 -44.0721 57.1435 52.4705 -46.454 -46.598 50.7957 -50.251 168.9144 47.1771 -40.7877 56.7396 101.281 -0.679 -2.4467 -104.4066 162.48 44.6869 -58.9132 -125.3904 8.2457 143.6561 92.9333 -133.4306 1.9798 -7.238 126.3981 -98.1915 -64.6737 156.9073 36.5688 -34.4163 66.9537 -7.0652 -99.9572 122.5276 97.2884 4.3964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0238295680 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1795,1.4671,-1.3569;1.3136,1.5389,-.3806;1.6412,2.216,-1.746;-.2904,-1.6068,-1.5119;-1.9857,1.8523,-1.879;1.3458,1.4612,1.3448;.3867,1.5309,1.5008;1.5376,-1.3693,-1.5004;1.5214,-.4042,-1.6118;1.5196,.5048,1.4347;1.6386,-1.4774,-.5374;-1.2636,-1.6021,-1.4099;-1.4894,-.6588,-1.4782;-1.5237,1.2439,-1.295;-.5651,1.4193,-1.4229;-1.4751,1.2809,1.4474;-2.1356,1.8406,1.867;-1.6188,1.3708,.4827;-1.1952,-1.5515,1.3704;-1.3981,-.6123,1.5246;-1.287,-1.6496,.3988;1.496,-1.3301,1.3117;1.9202,-1.9179,1.9444;.5238,-1.4777,1.4087; 0.000000 0.988004 0.000000 0.962051 1.558856 0.000000 3.410778 3.707802 4.289539 0.000000 3.231017 3.637146 3.647545 3.869650 0.000000 2.706768 1.727471 3.195281 4.500044 4.652423 0.000000 2.966223 2.097328 3.547439 4.402247 4.141806 0.974206 0.000000 2.862530 3.124363 3.595251 1.843478 4.789187 4.017931 4.329331 0.000000 1.919291 2.309635 2.626428 2.176930 4.178925 3.500243 3.836672 0.971636 0.000000 2.972268 2.099320 3.613823 4.051792 5.008366 0.976244 1.529989 3.482411 3.179133 0.000000 3.090674 3.037765 3.886147 2.165059 5.101221 3.501941 3.843336 0.974315 1.523051 2.798584 0.000000 3.923177 4.191315 4.809262 0.978523 3.560087 4.876632 4.583851 2.812382 3.038440 4.503014 3.033113 0.000000 3.414240 3.727099 4.258775 1.528799 2.590912 4.527953 4.145986 3.109366 3.024501 4.346607 3.367401 0.972282 0.000000 2.713109 2.995579 3.341447 3.113612 0.961589 3.905133 3.398300 4.030285 3.477019 4.154444 4.240251 2.860160 1.911855 0.000000 1.746479 2.151749 2.367895 3.039897 1.553596 3.363521 3.076674 3.493464 2.777540 3.653492 3.745861 3.101156 2.275132 0.982903 0.000000 3.865983 3.344482 4.558964 4.301120 3.413575 2.828606 1.879352 4.978985 4.601918 3.093733 4.609004 4.064584 3.510297 2.743116 3.014295 0.000000 4.639260 4.127974 5.240141 5.167778 3.749004 3.540820 2.567572 5.927566 5.524039 3.915665 5.570902 4.832261 4.225545 3.275448 3.669752 0.962068 0.000000 3.350122 3.061426 4.038403 3.822160 2.438029 3.088738 2.254808 4.626449 4.171122 3.392037 4.445594 3.542084 2.825138 1.784721 2.177979 0.979546 1.550535 0.000000 4.710468 4.348584 5.652513 3.021430 4.771719 3.941252 3.467071 3.967748 4.193957 3.406213 3.416915 2.781661 2.999672 3.876390 4.126141 2.847178 3.554883 3.083396 0.000000 4.389791 3.951020 5.285192 3.381677 4.243107 3.443956 2.789198 4.282759 4.289903 3.125531 3.771120 3.099856 3.004536 3.378052 3.675431 1.896316 2.584189 2.251024 0.973111 0.000000 4.345004 4.187664 5.302549 2.155322 4.235508 4.183715 3.759153 3.415249 3.671537 3.686628 3.076520 1.809491 2.132037 3.361102 3.641102 3.118096 3.880346 3.039717 0.980885 1.534810 0.000000 3.878877 3.335921 4.684615 3.352656 5.694815 2.795570 3.074420 2.812660 3.066648 1.839169 1.860377 3.885469 4.140869 4.747562 4.391537 3.957737 4.852943 4.205290 2.700918 2.989391 2.946280 0.000000 4.785873 4.209814 5.548472 4.114511 6.639916 3.479563 3.800324 3.509100 3.885369 2.507849 2.536224 4.635510 4.992444 5.687781 5.352746 4.691173 5.530086 5.047406 3.188912 3.590491 3.570277 0.962102 0.000000 4.092635 3.595126 4.984365 3.034656 5.309921 3.052343 3.013142 3.082593 3.357155 2.218649 2.242740 3.339909 3.613520 4.348469 4.194761 3.406883 4.277111 3.682672 1.720972 2.110900 2.080474 0.988134 1.559058 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5485,1.6527,1.5298;-.5612,.7173,1.8477;-.9083,2.1837,2.2469;1.2104,1.2535,-1.3651;-2.5989,1.8026,-.9627;-.5257,-.9865,2.1305;-1.1164,-1.256,1.4042;2.0188,1.5067,.2722;1.2078,1.7277,.7596;.3654,-1.165,1.774;2.1383,.5588,.4636;.6676,1.0278,-2.1474;-.2417,1.1768,-1.8371;-1.8529,1.2158,-.8087;-1.4678,1.4863,.0542;-1.9318,-1.4738,-.275;-2.774,-1.9065,-.4456;-2.0597,-.5319,-.5116;.5872,-1.6949,-1.5834;-.3122,-1.7625,-1.2181;.645,-.7617,-1.8798;1.8864,-1.2629,.7447;2.5931,-1.9001,.8871;1.4714,-1.5015,-.1197; 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0.000000 0.988868 0.000000 0.964929 1.565084 0.000000 3.378038 3.654829 4.249966 0.000000 3.304884 3.706782 3.806864 3.861754 0.000000 2.731424 1.756598 3.248285 4.377267 4.703502 0.000000 2.996813 2.136148 3.629551 4.266265 4.183444 0.978133 0.000000 2.827394 3.054819 3.513262 1.851778 4.824869 3.883255 4.198180 0.000000 1.867970 2.214889 2.540649 2.173313 4.214840 3.364455 3.705474 0.977280 0.000000 3.029368 2.164470 3.665697 3.960337 5.091609 0.978555 1.540522 3.363800 3.072278 0.000000 3.109923 3.019059 3.851165 2.201586 5.179643 3.385155 3.736311 0.977317 1.537177 2.686157 0.000000 3.898154 4.150985 4.793684 0.980999 3.528192 4.765957 4.454455 2.822879 3.034801 4.429569 3.074428 0.000000 3.393834 3.691047 4.265517 1.536700 2.555393 4.432665 4.031549 3.124635 3.022596 4.297146 3.417232 0.976891 0.000000 2.746575 3.027039 3.437981 3.099046 0.964934 3.915008 3.401400 4.041771 3.477947 4.208357 4.300512 2.833953 1.876619 0.000000 1.791504 2.204622 2.457349 3.044771 1.560514 3.414842 3.124108 3.526541 2.797469 3.753146 3.837699 3.094725 2.256638 0.983378 0.000000 3.896115 3.375432 4.643961 4.241982 3.432097 2.814440 1.853843 4.927224 4.535155 3.127474 4.596498 4.005079 3.449960 2.756857 3.055989 0.000000 4.670960 4.153376 5.335844 5.130247 3.787962 3.519321 2.545241 5.884333 5.464177 3.937176 5.559968 4.799865 4.193919 3.309395 3.715688 0.964878 0.000000 3.399711 3.112137 4.149321 3.787233 2.452062 3.100566 2.256217 4.611468 4.141285 3.452776 4.475897 3.498149 2.774224 1.800493 2.223163 0.982487 1.559817 0.000000 4.748726 4.366944 5.696396 3.034390 4.816524 3.838859 3.340929 3.959550 4.176192 3.335014 3.427812 2.809982 3.036142 3.932411 4.213565 2.824939 3.539067 3.099426 0.000000 4.414181 3.954489 5.328564 3.377895 4.293137 3.329801 2.649016 4.251954 4.244596 3.053751 3.762084 3.116072 3.028518 3.435801 3.754565 1.868346 2.566894 2.268949 0.977370 0.000000 4.373241 4.193468 5.338144 2.170327 4.265567 4.076700 3.627390 3.416845 3.664524 3.611282 3.100578 1.838295 2.170926 3.402438 3.712615 3.076678 3.856353 3.034430 0.982215 1.537277 0.000000 4.024979 3.470616 4.787737 3.400088 5.870954 2.812435 3.100216 2.817926 3.106250 1.850184 1.859405 3.949384 4.237287 4.912935 4.602443 4.068989 4.948026 4.357539 2.737002 3.038549 2.990710 0.000000 4.929705 4.339133 5.641802 4.203759 6.819596 3.498325 3.827915 3.555985 3.949513 2.526754 2.580518 4.739085 5.115222 5.858616 5.565199 4.808417 5.626767 5.202661 3.264209 3.663720 3.653780 0.964791 0.000000 4.234286 3.717811 5.098965 3.100207 5.488447 3.036173 3.004316 3.100307 3.399191 2.197912 2.258045 3.425212 3.731640 4.525040 4.411095 3.515190 4.370649 3.837218 1.765777 2.176880 2.140371 0.987777 1.565658 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8281,1.8504,1.2027;-.4829,1.0757,1.7112;-1.1289,2.4939,1.8558;.4828,1.0799,-1.8137;-3.2127,.6832,-.7655;.1905,-.444,2.2793;-.382,-1.057,1.7761;1.4286,1.9734,-.4961;.667,2.0805,.1068;1.0387,-.4615,1.7917;1.9026,1.1986,-.1352;-.0811,.5128,-2.3818;-.9336,.4912,-1.9053;-2.2979,.4134,-.619;-1.9274,1.0357,.0462;-1.3956,-1.9394,.4991;-2.0527,-2.6254,.6684;-1.8781,-1.1865,.0922;.8429,-1.8745,-1.2228;.0876,-2.0592,-.6307;.5459,-1.0879,-1.7305;2.3963,-.4641,.5347;3.2786,-.8262,.6807;1.9513,-1.0588,-.1165; 0.9284675 0.8830941 0.8590899 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 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= 272 RedAO= T EigKep= 3.40D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 -2.83349312e+00 1.31170621e-01 1.30440781e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000782202 -0.002686571 -0.001110974 0.000820258 0.000433199 0.001320910 0.001404650 0.002136497 -0.001606254 0.002468768 -0.000460121 -0.000742219 -0.002010098 0.002000767 -0.001800325 0.001620996 0.001888292 -0.000031955 -0.003264983 0.000353938 0.000915335 -0.000184862 -0.002589904 -0.002319307 -0.000243842 0.004187820 -0.000768935 0.000926542 -0.003076266 0.000349667 0.000763766 -0.000463510 0.003622023 -0.001379892 -0.002496065 0.000181887 -0.001344135 0.003749027 -0.000301588 -0.001174762 -0.002978141 0.001709429 0.002424723 0.000223397 -0.000855132 0.002443040 -0.001896623 0.001809033 -0.001834780 0.001560190 0.001623078 -0.000824201 0.000205046 -0.002999452 0.000015531 -0.002099967 0.001466128 -0.000726397 0.003503899 0.000951481 -0.000838803 -0.000697523 -0.001992653 0.001385488 0.001295827 -0.001810508 0.001530143 -0.001540516 0.001771849 -0.001194950 -0.000552693 0.000618484 0.004187820 0.001782002 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.848123319633 -611.848132285352 -0.000008965718 -611.848132315970 -0.000000030619 -611.848132373732 -0.000000057761 -611.848132378760 -0.000000005028 -611.848132378779 -0.000000000019 -611.848132378799 -0.000000000020 -611.848132379 7 6.097352124941e+02 -2.463041500050e+03 7.331370257698e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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) PT8283.100S Thu May 4 15:25:17 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.768801 0.403672 0.349501 0.381912 0.353355 -0.711722 0.367860 -0.713469 0.354372 0.366847 0.369654 -0.761838 0.365894 -0.748789 0.409683 -0.748362 0.357359 0.393807 -0.750525 0.364148 0.384179 -0.784464 0.348642 0.417084 -0.00000 -19.13202 -19.13053 -19.12978 -19.12770 -19.11613 -19.11418 -19.11352 -19.11244 -1.03061 -1.02004 -1.01834 -1.01303 -1.00592 -1.00003 -0.99820 -0.98823 -0.55218 -0.54070 -0.53993 -0.53138 -0.52368 -0.52149 -0.51940 -0.51818 -0.44098 -0.41902 -0.41645 -0.40993 -0.39822 -0.39146 -0.38872 -0.36914 -0.33336 -0.32908 -0.32690 -0.32481 -0.31901 -0.31753 -0.31569 -0.31107 0.00710 0.04510 0.05035 0.06021 0.07891 0.09194 0.09941 0.10769 0.10925 0.11879 0.13818 0.14558 0.15216 0.15899 0.16304 0.16563 0.16920 0.17266 0.18827 0.19396 0.21194 0.21901 0.22203 0.22422 0.23284 0.23881 0.24191 0.24545 0.25605 0.26211 0.26366 0.26816 0.27294 0.27684 0.28064 0.28463 0.29076 0.29608 0.30241 0.33664 0.35444 0.41746 0.45122 0.45352 0.46522 0.48061 0.49073 0.50632 0.52036 0.52504 0.54153 0.55019 0.55389 0.56753 0.57492 0.58801 0.59434 0.60671 0.61465 0.64142 0.65565 0.65825 0.66991 0.68120 0.92770 0.93790 0.95033 0.95569 0.96839 0.98156 0.99850 1.00452 1.01003 1.01806 1.03913 1.03993 1.04961 1.05458 1.06115 1.07338 1.07856 1.08683 1.10028 1.10283 1.11415 1.12078 1.12494 1.20285 1.21456 1.22442 1.26483 1.27503 1.28187 1.29059 1.29858 1.30883 1.31463 1.34307 1.35902 1.38303 1.39162 1.40778 1.42079 1.43954 1.45833 1.47419 1.48726 1.49800 1.51358 1.53698 1.54907 1.56893 1.58078 1.59478 1.60903 1.61849 1.62452 1.65763 1.68494 1.69375 1.71963 1.73755 1.76853 1.77703 1.79654 1.82659 1.82872 1.86748 2.04198 2.04559 2.04787 2.05114 2.18697 2.21866 2.24720 2.27269 2.31660 2.32633 2.34247 2.34377 2.36469 2.39070 2.41635 2.47070 2.53158 2.53625 2.55092 2.55400 2.66484 2.66925 2.67104 2.70248 2.71670 2.75212 2.75543 2.77539 2.79764 2.81371 2.84207 2.85459 3.05840 3.07702 3.08718 3.09537 3.10173 3.11411 3.12005 3.13113 3.14417 3.14760 3.15646 3.16405 3.16633 3.17197 3.19184 3.21395 3.29291 3.30866 3.32446 3.33738 3.36197 3.36801 3.37549 3.40494 3.67397 3.69605 3.70316 3.71188 3.72252 3.74074 3.74296 3.78851 3.90364 3.91481 3.92383 3.92853 3.94000 3.94217 3.95344 3.96973 5.00599 5.01760 5.02105 5.02880 5.03778 5.04945 5.05101 5.08257 5.34204 5.39998 5.42312 5.42430 5.46188 5.48562 5.49707 5.52850 5.64567 5.65216 5.66208 5.67738 5.69480 5.71753 5.74101 5.76287 49.91403 49.92054 49.92235 49.92730 49.93059 49.93346 49.93618 49.97774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.761445 0.399744 0.353255 0.374525 0.361830 -0.727404 0.371422 -0.734793 0.365400 0.372963 0.377466 -0.760739 0.366703 -0.733963 0.391848 -0.748870 0.365253 0.388750 -0.752030 0.368819 0.377255 -0.780518 0.358678 0.405851 -0.00000 -2.46167251e+00 -2.78749835e-01 1.95167939e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2569 -0.7085 4.9607 8.0162 -31.5382 -55.1739 -73.4384 -5.4068 2.4806 4.0066 21.8453 -1.7904 -20.0549 -5.4068 2.4806 4.0066 -27.9260 -7.8979 22.9655 -46.9525 -20.2455 10.1317 -13.0172 14.7237 37.8499 -3.7318 -423.7253 -672.3347 -856.2526 -67.8039 58.2417 -1.1798 11.3749 -13.2298 57.7045 -200.9769 -216.9885 -221.5420 -16.1387 -5.1357 -6.8272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8481324 1.94E-9 1.763E-5 0.6441159,0.3686279,-1.0127438,-11.1097286,1.3005668,-12.1022441 C01 [X(H16O8)] -0.414277 3.1183118 0.2260336 -0.000006637 -0.000014790 -0.000033047 0.000004620 -0.000011908 0.000010905 0.000006081 0.000005639 -0.000001586 -0.000011499 -0.000006511 -0.000004699 -0.000003806 0.000011509 0.000000537 0.000014112 0.000012225 -0.000007254 0.000000725 -0.000016361 -0.000017333 -0.000009802 0.000026251 -0.000010465 0.000006067 0.000016251 0.000002338 0.000006180 -0.000009303 0.000030027 -0.000003351 -0.000063877 0.000031744 0.000015714 0.000007616 0.000022554 -0.000011519 -0.000004209 -0.000015930 -0.000007359 0.000013797 0.000016312 0.000017073 -0.000012608 -0.000011021 -0.000026886 -0.000008341 0.000004526 0.000027781 0.000024190 0.000008255 0.000007579 -0.000000221 -0.000010228 0.000009946 -0.000003308 0.000008999 -0.000009435 0.000019679 -0.000008372 -0.000011535 -0.000001535 0.000016469 0.000016141 0.000025503 -0.000061869 -0.000003571 -0.000000325 0.000024902 -0.000026618 -0.000009364 0.000004234 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1767,1.4893,-1.4023;1.3127,1.5515,-.4248;1.7227,2.1792,-1.7986;-.2895,-1.5523,-1.5005;-2.0681,1.8503,-1.9151;1.3105,1.3843,1.3238;.3458,1.4368,1.4765;1.5463,-1.3132,-1.4597;1.5143,-.3413,-1.5572;1.5112,.431,1.4164;1.6682,-1.4457,-.4991;-1.2663,-1.5482,-1.4101;-1.496,-.6009,-1.4745;-1.5602,1.2694,-1.3357;-.6122,1.4753,-1.4968;-1.5001,1.2755,1.4205;-2.1352,1.8444,1.8722;-1.6667,1.382,.4581;-1.1851,-1.5317,1.3986;-1.366,-.5834,1.5511;-1.2854,-1.6282,.4263;1.5492,-1.4178,1.3563;1.991,-1.9789,2.005;.5788,-1.5585,1.4756; Gaussian 16 GINC-CIBELES2-150 LAMSABHI Optimization 8h2O-solo CONF6 water EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1767,1.4893,-1.4023;1.3127,1.5515,-.4248;1.7227,2.1792,-1.7986;-.2895,-1.5523,-1.5005;-2.0681,1.8503,-1.9151;1.3105,1.3843,1.3238;.3458,1.4368,1.4765;1.5463,-1.3132,-1.4597;1.5143,-.3413,-1.5572;1.5112,.431,1.4164;1.6682,-1.4457,-.4991;-1.2663,-1.5482,-1.4101;-1.496,-.6009,-1.4745;-1.5602,1.2694,-1.3357;-.6122,1.4753,-1.4968;-1.5001,1.2755,1.4205;-2.1352,1.8444,1.8722;-1.6667,1.382,.4581;-1.1851,-1.5317,1.3986;-1.366,-.5834,1.5511;-1.2854,-1.6282,.4263;1.5492,-1.4178,1.3563;1.991,-1.9789,2.005;.5788,-1.5585,1.4756; Optimization 8h2O-solo CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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/8H2O/8h2O-solo/water/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 5 6 6 7 8 8 10 11 12 12 13 14 14 16 16 16 19 19 19 22 22 2 3 9 15 6 8 12 14 7 10 16 9 11 22 22 13 21 14 15 18 17 18 20 20 21 24 23 24 0.9889 0.9649 1.868 1.7915 1.7566 1.8518 0.981 0.9649 0.9781 0.9786 1.8538 0.9773 0.9773 1.8502 1.8594 0.9769 1.8383 1.8766 0.9834 1.8005 0.9649 0.9825 1.8683 0.9774 0.9822 1.7658 0.9648 0.9878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 9 2 2 7 6 4 4 9 1 8 4 4 13 12 5 5 5 13 13 15 7 7 7 17 17 18 20 20 21 16 10 10 10 11 11 23 1 1 1 1 1 1 6 6 6 7 8 8 8 9 11 12 12 12 13 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 20 22 22 22 22 22 22 3 9 15 9 15 15 7 10 10 16 9 11 11 8 22 13 21 21 14 13 15 18 15 18 18 17 18 20 18 20 20 21 24 24 19 11 23 24 23 24 24 106.4541 96.8177 100.9498 124.3583 123.2965 99.6943 98.7162 100.7582 103.8698 166.5808 95.3763 97.3452 103.7085 166.4723 166.1097 103.4181 95.8662 96.0617 165.8513 124.9993 106.4394 121.9693 99.4137 97.9346 101.9571 126.1535 100.8947 90.7431 106.4456 126.9487 100.8669 103.347 101.1181 98.2623 165.4072 92.7897 124.6631 96.7866 129.2664 100.4408 106.6075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 8 6 1 14 12 19 1 8 6 1 14 12 19 2 4 10 15 18 21 24 2 4 10 15 18 21 24 6 12 22 14 16 19 22 6 12 22 14 16 19 22 11 7 9 4 2 2 1 11 7 9 4 2 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.9507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.9668 172.4129 168.3034 167.3508 169.606 166.907 189.0125 179.1123 190.7534 167.4636 190.824 179.8234 180.6218 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 9 9 15 15 2 3 15 2 2 2 3 3 3 9 9 9 2 2 2 7 7 7 9 9 11 11 2 10 6 6 6 4 11 4 9 8 8 8 4 21 4 4 13 13 12 12 12 5 5 5 13 13 13 15 15 15 7 17 18 21 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 6 6 7 7 7 8 8 8 8 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 19 19 19 19 19 19 19 19 6 6 6 6 6 6 9 9 9 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 12 12 12 12 7 7 16 16 16 9 9 11 11 22 22 22 13 13 19 19 19 19 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 22 22 22 22 22 22 7 10 7 10 7 10 8 8 8 5 13 18 5 13 18 5 13 18 11 23 24 11 23 24 13 21 13 21 16 16 17 18 20 1 1 22 22 10 23 24 14 14 20 24 20 24 5 15 18 7 17 20 7 17 20 7 17 20 19 19 19 16 16 10 11 23 10 11 23 126.5819 -128.4232 -103.972 1.0229 -4.0061 100.9888 47.766 163.0616 -54.62 130.6328 -97.2897 0.8765 12.9585 145.036 -116.7979 -131.7483 0.3291 98.4953 3.046 148.0112 -97.4449 102.7418 -112.293 2.2508 -1.7047 -98.1214 102.3823 5.9656 42.9284 -60.5083 -163.9192 -44.0721 57.1435 52.4705 -46.454 -46.598 50.7957 -50.251 168.9144 47.1771 -40.7877 56.7396 101.281 -0.679 -2.4467 -104.4066 162.48 44.6869 -58.9132 -125.3904 8.2457 143.6561 92.9333 -133.4306 1.9798 -7.238 126.3981 -98.1915 -64.6737 156.9073 36.5688 -34.4163 66.9537 -7.0652 -99.9572 122.5276 97.2884 4.3964 -133.1187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00019 0.00020 0.00023 0.00028 0.00028 0.00065 0.00091 0.00140 0.00155 0.00252 0.00262 0.00340 0.00393 0.00436 0.00472 0.00494 0.00545 0.00586 0.00619 0.00668 0.00787 0.00802 0.00837 0.00912 0.00971 0.01016 0.01051 0.01103 0.01165 0.01175 0.01209 0.01279 0.01286 0.01324 0.01422 0.01547 0.01559 0.01616 0.01657 0.01743 0.01873 0.01915 0.03742 0.03898 0.04155 0.04329 0.04569 0.04876 0.05115 0.05711 0.33473 0.34135 0.35513 0.41403 0.41997 0.43023 0.43928 0.44491 0.44677 0.46185 0.47040 0.48090 0.52746 0.52756 0.52760 0.52790 Angle between quadratic step and forces= 70.57 degrees. 1 2 3 0.00175142 0.00000875 0.00000000 0.00001999 0.00000500 0.00000500 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 1.86869 1.82345 3.52995 3.38545 3.31949 3.49935 1.85382 1.82346 1.84840 1.84920 3.50326 1.84679 1.84686 3.49634 3.51377 1.84606 3.47387 3.54630 1.85832 3.40244 1.82336 1.85663 3.53066 1.84696 1.85612 3.33683 1.82319 1.86663 1.85797 1.68979 1.76191 2.17046 2.15193 1.73999 1.72292 1.75856 1.81287 2.90738 1.66463 1.69899 1.81005 2.90549 2.89916 1.80499 1.67318 1.67659 2.89465 2.18165 1.85772 2.12877 1.73510 1.70928 1.77949 2.20179 1.76095 1.58377 1.85783 2.21567 1.76046 1.80375 1.76484 1.71500 2.88690 1.61949 2.17578 1.68925 2.25612 1.75302 1.86065 3.00111 2.96648 3.00917 2.93745 2.92082 2.96018 2.91308 3.29889 3.12610 3.32927 2.92279 3.33051 3.13851 3.15245 2.20927 -2.24141 -1.81465 0.01785 -0.06992 1.76259 0.83367 2.84596 -0.95330 2.27997 -1.69803 0.01530 0.22617 2.53136 -2.03851 -2.29944 0.00574 1.71907 0.05316 2.58328 -1.70074 1.79318 -1.95988 0.03928 -0.02975 -1.71254 1.78691 0.10412 0.74924 -1.05607 -2.86093 -0.76920 0.99734 0.91578 -0.81078 -0.81329 0.88655 -0.87705 2.94811 0.82340 -0.71188 0.99029 1.76769 -0.01185 -0.04270 -1.82224 2.83581 0.77993 -1.02823 -2.18848 0.14391 2.50727 1.62199 -2.32880 0.03455 -0.12633 2.20606 -1.71376 -1.12877 2.73855 0.63825 -0.60068 1.16856 -0.12331 -1.74458 2.13851 1.69800 0.07673 -2.32336 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 -0.00085 0.00019 -0.00044 -0.00016 0.00000 0.00001 0.00016 0.00006 -0.00163 0.00005 0.00003 -0.00035 -0.00035 -0.00007 -0.00046 0.00179 0.00003 -0.00055 -0.00002 0.00004 0.00053 -0.00010 0.00002 -0.00012 0.00005 0.00008 -0.00011 -0.00082 -0.00060 0.00092 -0.00085 0.00102 -0.00081 0.00030 -0.00015 0.00322 0.00022 -0.00057 0.00030 0.00092 -0.00238 0.00019 0.00117 0.00125 -0.00128 0.00140 -0.00000 -0.00089 -0.00118 -0.00007 0.00056 -0.00845 -0.00117 -0.00111 0.00026 0.00881 0.00164 -0.00003 0.00120 -0.00067 -0.00146 0.00197 -0.00435 -0.00107 0.00266 0.00084 -0.00026 0.00046 0.00044 -0.00135 0.00072 0.00012 -0.00028 0.00066 -0.00002 0.00078 0.00078 -0.00014 0.00067 0.00041 0.00039 0.00016 -0.00007 0.00079 0.00056 0.00173 0.00149 0.00959 0.00920 0.01021 -0.00091 0.00018 0.00007 0.00055 0.00163 0.00152 -0.00165 -0.00057 -0.00068 -0.00039 0.00185 -0.00131 -0.00139 0.00086 -0.00230 0.00314 0.00167 0.00345 0.00198 -0.00257 -0.00261 0.00778 0.00161 0.00301 -0.01087 -0.01038 -0.00827 -0.00814 0.00900 0.01078 0.00834 -0.00377 -0.00221 0.00087 -0.00019 0.00049 -0.00058 0.00253 0.00278 0.00244 -0.00002 -0.01128 0.00111 -0.00106 -0.01232 0.00007 0.00013 -0.01113 0.00126 0.00284 0.00934 0.00152 -0.00231 -0.00268 0.00068 -0.00128 -0.00505 0.00074 -0.00122 -0.00499 0.00009 0.00002 -0.00085 0.00019 -0.00044 -0.00016 0.00000 0.00001 0.00017 0.00005 -0.00163 0.00005 0.00003 -0.00035 -0.00035 -0.00007 -0.00046 0.00179 0.00003 -0.00055 -0.00002 0.00005 0.00053 -0.00010 0.00002 -0.00012 0.00005 0.00008 -0.00011 -0.00082 -0.00060 0.00092 -0.00084 0.00101 -0.00081 0.00030 -0.00014 0.00322 0.00021 -0.00058 0.00031 0.00091 -0.00238 0.00019 0.00117 0.00125 -0.00128 0.00140 -0.00000 -0.00089 -0.00118 -0.00007 0.00056 -0.00845 -0.00117 -0.00110 0.00022 0.00881 0.00163 -0.00003 0.00120 -0.00066 -0.00145 0.00197 -0.00435 -0.00107 0.00266 0.00084 -0.00027 0.00046 0.00043 -0.00135 0.00072 0.00013 -0.00029 0.00066 -0.00003 0.00078 0.00078 -0.00014 0.00066 0.00041 0.00039 0.00016 -0.00007 0.00079 0.00056 0.00172 0.00149 0.00959 0.00920 0.01021 -0.00091 0.00018 0.00007 0.00055 0.00163 0.00152 -0.00165 -0.00057 -0.00068 -0.00040 0.00184 -0.00131 -0.00139 0.00085 -0.00230 0.00314 0.00167 0.00345 0.00198 -0.00257 -0.00261 0.00777 0.00162 0.00301 -0.01088 -0.01037 -0.00827 -0.00815 0.00899 0.01078 0.00834 -0.00377 -0.00221 0.00087 -0.00019 0.00049 -0.00058 0.00253 0.00278 0.00244 -0.00002 -0.01128 0.00111 -0.00106 -0.01232 0.00007 0.00013 -0.01113 0.00126 0.00284 0.00936 0.00151 -0.00231 -0.00268 0.00068 -0.00128 -0.00505 0.00074 -0.00123 -0.00499 1.86878 1.82348 3.52910 3.38564 3.31904 3.49919 1.85382 1.82347 1.84857 1.84926 3.50162 1.84684 1.84689 3.49599 3.51342 1.84598 3.47341 3.54808 1.85835 3.40189 1.82333 1.85668 3.53119 1.84687 1.85614 3.33671 1.82324 1.86671 1.85786 1.68897 1.76131 2.17138 2.15109 1.74101 1.72211 1.75886 1.81273 2.91060 1.66484 1.69842 1.81036 2.90640 2.89678 1.80518 1.67436 1.67784 2.89337 2.18304 1.85772 2.12788 1.73392 1.70921 1.78005 2.19335 1.75977 1.58266 1.85805 2.22448 1.76209 1.80372 1.76605 1.71434 2.88545 1.62146 2.17143 1.68817 2.25879 1.75386 1.86038 3.00156 2.96691 3.00782 2.93817 2.92095 2.95990 2.91374 3.29886 3.12688 3.33005 2.92265 3.33117 3.13892 3.15284 2.20943 -2.24148 -1.81387 0.01841 -0.06820 1.76408 0.84327 2.85516 -0.94309 2.27907 -1.69785 0.01536 0.22671 2.53299 -2.03699 -2.30109 0.00518 1.71839 0.05276 2.58513 -1.70204 1.79179 -1.95903 0.03699 -0.02662 -1.71087 1.79036 0.10610 0.74667 -1.05868 -2.85316 -0.76758 1.00035 0.90491 -0.82115 -0.82156 0.87840 -0.86805 2.95889 0.83174 -0.71565 0.98808 1.76856 -0.01204 -0.04221 -1.82282 2.83834 0.78272 -1.02579 -2.18849 0.13263 2.50838 1.62094 -2.34112 0.03463 -0.12619 2.19493 -1.71250 -1.12593 2.74791 0.63975 -0.60298 1.16589 -0.12263 -1.74586 2.13346 1.69874 0.07551 -2.32835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.012012 0.001751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.076512e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 508.3362813033 24 24 24 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) -0.0236825496 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.988868 0.000000 0.964929 1.565084 0.000000 3.378038 3.654829 4.249966 0.000000 3.304884 3.706782 3.806864 3.861754 0.000000 2.731424 1.756598 3.248285 4.377267 4.703502 0.000000 2.996813 2.136148 3.629551 4.266265 4.183444 0.978133 0.000000 2.827394 3.054819 3.513262 1.851778 4.824869 3.883255 4.198180 0.000000 1.867970 2.214889 2.540649 2.173313 4.214840 3.364455 3.705474 0.977280 0.000000 3.029368 2.164470 3.665697 3.960337 5.091609 0.978555 1.540522 3.363800 3.072278 0.000000 3.109923 3.019059 3.851165 2.201586 5.179643 3.385155 3.736311 0.977317 1.537177 2.686157 0.000000 3.898154 4.150985 4.793684 0.980999 3.528192 4.765957 4.454455 2.822879 3.034801 4.429569 3.074428 0.000000 3.393834 3.691047 4.265517 1.536700 2.555393 4.432665 4.031549 3.124635 3.022596 4.297146 3.417232 0.976891 0.000000 2.746575 3.027039 3.437981 3.099046 0.964934 3.915008 3.401400 4.041771 3.477947 4.208357 4.300512 2.833953 1.876619 0.000000 1.791504 2.204622 2.457349 3.044771 1.560514 3.414842 3.124108 3.526541 2.797469 3.753146 3.837699 3.094725 2.256638 0.983378 0.000000 3.896115 3.375432 4.643961 4.241982 3.432097 2.814440 1.853843 4.927224 4.535155 3.127474 4.596498 4.005079 3.449960 2.756857 3.055989 0.000000 4.670960 4.153376 5.335844 5.130247 3.787962 3.519321 2.545241 5.884333 5.464177 3.937176 5.559968 4.799865 4.193919 3.309395 3.715688 0.964878 0.000000 3.399711 3.112137 4.149321 3.787233 2.452062 3.100566 2.256217 4.611468 4.141285 3.452776 4.475897 3.498149 2.774224 1.800493 2.223163 0.982487 1.559817 0.000000 4.748726 4.366944 5.696396 3.034390 4.816524 3.838859 3.340929 3.959550 4.176192 3.335014 3.427812 2.809982 3.036142 3.932411 4.213565 2.824939 3.539067 3.099426 0.000000 4.414181 3.954489 5.328564 3.377895 4.293137 3.329801 2.649016 4.251954 4.244596 3.053751 3.762084 3.116072 3.028518 3.435801 3.754565 1.868346 2.566894 2.268949 0.977370 0.000000 4.373241 4.193468 5.338144 2.170327 4.265567 4.076700 3.627390 3.416845 3.664524 3.611282 3.100578 1.838295 2.170926 3.402438 3.712615 3.076678 3.856353 3.034430 0.982215 1.537277 0.000000 4.024979 3.470616 4.787737 3.400088 5.870954 2.812435 3.100216 2.817926 3.106250 1.850184 1.859405 3.949384 4.237287 4.912935 4.602443 4.068989 4.948026 4.357539 2.737002 3.038549 2.990710 0.000000 4.929705 4.339133 5.641802 4.203759 6.819596 3.498325 3.827915 3.555985 3.949513 2.526754 2.580518 4.739085 5.115222 5.858616 5.565199 4.808417 5.626767 5.202661 3.264209 3.663720 3.653780 0.964791 0.000000 4.234286 3.717811 5.098965 3.100207 5.488447 3.036173 3.004316 3.100307 3.399191 2.197912 2.258045 3.425212 3.731640 4.525040 4.411095 3.515190 4.370649 3.837218 1.765777 2.176880 2.140371 0.987777 1.565658 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8281,1.8504,1.2027;-.4829,1.0757,1.7112;-1.1289,2.4939,1.8558;.4828,1.0799,-1.8137;-3.2127,.6832,-.7655;.1905,-.444,2.2793;-.382,-1.057,1.7761;1.4286,1.9734,-.4961;.667,2.0805,.1068;1.0387,-.4615,1.7917;1.9026,1.1986,-.1352;-.0811,.5128,-2.3818;-.9336,.4912,-1.9053;-2.2979,.4134,-.619;-1.9274,1.0357,.0462;-1.3956,-1.9394,.4991;-2.0527,-2.6254,.6684;-1.8781,-1.1865,.0922;.8429,-1.8745,-1.2228;.0876,-2.0592,-.6307;.5459,-1.0879,-1.7305;2.3963,-.4641,.5347;3.2786,-.8262,.6807;1.9513,-1.0588,-.1165; 0.9284675 0.8830941 0.8590899 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= 272 RedAO= T EigKep= 3.40D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.848132378798 -611.848132379 1 6.097352090797e+02 -2.463041499012e+03 7.331370281459e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7321 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369293. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.42D+01 1.28D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.35D+00 1.77D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.35D-02 1.28D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.28D-05 4.38D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 4.79D-08 2.62D-05. 41 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 5.05D-11 5.87D-07. 4 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 3.79D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 405 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.806 0.124 88.079 1.024 -0.143 85.474 84.493 -0.154 81.578 0.752 0.058 78.614 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3317.700S Thu May 4 15:32:13 2023 -19.13202 -19.13053 -19.12978 -19.12770 -19.11613 -19.11418 -19.11352 -19.11244 -1.03061 -1.02004 -1.01834 -1.01303 -1.00592 -1.00003 -0.99820 -0.98823 -0.55218 -0.54070 -0.53993 -0.53138 -0.52368 -0.52149 -0.51940 -0.51818 -0.44098 -0.41902 -0.41645 -0.40993 -0.39822 -0.39146 -0.38872 -0.36914 -0.33336 -0.32908 -0.32690 -0.32481 -0.31901 -0.31753 -0.31569 -0.31107 0.00710 0.04510 0.05035 0.06021 0.07891 0.09194 0.09941 0.10769 0.10925 0.11879 0.13818 0.14558 0.15216 0.15899 0.16304 0.16563 0.16920 0.17266 0.18827 0.19396 0.21194 0.21901 0.22203 0.22422 0.23284 0.23881 0.24191 0.24545 0.25605 0.26211 0.26366 0.26816 0.27294 0.27684 0.28064 0.28463 0.29076 0.29608 0.30241 0.33664 0.35444 0.41746 0.45122 0.45352 0.46522 0.48061 0.49073 0.50632 0.52036 0.52504 0.54153 0.55019 0.55389 0.56753 0.57492 0.58801 0.59434 0.60671 0.61465 0.64142 0.65565 0.65825 0.66991 0.68120 0.92770 0.93790 0.95033 0.95569 0.96839 0.98156 0.99850 1.00452 1.01003 1.01806 1.03913 1.03993 1.04961 1.05458 1.06115 1.07338 1.07856 1.08683 1.10028 1.10283 1.11415 1.12078 1.12494 1.20285 1.21456 1.22442 1.26483 1.27503 1.28187 1.29059 1.29858 1.30883 1.31463 1.34307 1.35902 1.38303 1.39162 1.40778 1.42079 1.43954 1.45833 1.47419 1.48726 1.49800 1.51358 1.53698 1.54907 1.56893 1.58078 1.59478 1.60903 1.61849 1.62452 1.65763 1.68494 1.69375 1.71963 1.73755 1.76853 1.77703 1.79654 1.82659 1.82872 1.86748 2.04198 2.04559 2.04787 2.05114 2.18697 2.21866 2.24720 2.27269 2.31660 2.32633 2.34247 2.34377 2.36469 2.39070 2.41635 2.47070 2.53158 2.53625 2.55092 2.55400 2.66484 2.66925 2.67104 2.70248 2.71670 2.75212 2.75543 2.77539 2.79764 2.81371 2.84207 2.85459 3.05840 3.07702 3.08718 3.09537 3.10173 3.11411 3.12005 3.13113 3.14417 3.14760 3.15646 3.16405 3.16633 3.17197 3.19184 3.21395 3.29291 3.30866 3.32446 3.33738 3.36197 3.36801 3.37549 3.40494 3.67397 3.69605 3.70316 3.71188 3.72252 3.74074 3.74296 3.78851 3.90364 3.91481 3.92383 3.92853 3.94000 3.94217 3.95344 3.96973 5.00599 5.01760 5.02105 5.02880 5.03778 5.04945 5.05101 5.08257 5.34204 5.39998 5.42312 5.42430 5.46188 5.48562 5.49707 5.52850 5.64567 5.65216 5.66208 5.67738 5.69480 5.71753 5.74101 5.76287 49.91403 49.92054 49.92235 49.92730 49.93059 49.93346 49.93618 49.97774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.761445 0.399744 0.353255 0.374525 0.361830 -0.727404 0.371423 -0.734793 0.365400 0.372963 0.377466 -0.760738 0.366703 -0.733963 0.391848 -0.748870 0.365253 0.388750 -0.752030 0.368819 0.377255 -0.780518 0.358678 0.405851 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O -0.008446 0.016981 0.008073 -0.019510 0.019715 0.005133 -0.005956 -0.015990 0.00000 -2.46167252e+00 -2.78749803e-01 1.95167900e+00 8.98064319e+01 1.24443182e-01 8.80786636e+01 1.02359685e+00 -1.43033660e-01 8.54740028e+01 -5.4379 -0.0012 -0.0006 0.0004 6.3219 14.3230 60.9863 66.1542 67.7020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8481324 1.528E-9 1.763E-5 0.1968854 0.2164393 -611.6316931 -611.6307489 -611.6963559 0.6441163,0.3686276,-1.0127439,-11.109728,1.3005673,-12.1022441 C01 [X(H16O8)] -0.4142773 3.1183116 0.2260335 -1.0030618 0.1315875 -0.0034673 0.1307503 -0.9208071 0.032742 0.0274481 0.0731118 -1.1648961 0.3725694 -0.0552854 -0.0116593 -0.056998 0.3736955 -0.0944856 -0.0001101 -0.0718947 1.1276083 0.3635945 -0.0660869 0.0042235 -0.0613913 0.3402799 0.0161599 -0.0395776 -0.0398369 0.388251 0.9254366 0.0240348 0.0038749 -0.0275921 0.3633744 0.013099 0.010636 0.0073731 0.4286909 0.3979637 -0.0318036 0.0307892 0.0200647 0.3473783 0.068858 -0.0131418 0.0691712 0.3563622 -0.9957666 0.1264222 -0.0183449 0.1182723 -0.9752199 0.0247514 -0.0155664 0.011561 -1.1796076 0.8539893 -0.0240431 -0.00916 -0.0811159 0.3626014 0.0195655 -0.0029096 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0.3696809 0.0168355 -0.01415 0.0042785 0.9963556 -1.1814565 -0.0016418 0.0078318 0.0161267 -0.9569723 -0.0978691 0.0121088 -0.1046668 -1.0739526 0.415239 -0.0514423 -0.0098933 -0.058613 0.8097138 0.0278747 -0.0243508 0.0816759 0.3777479 0.4206392 0.0153347 -0.0072185 0.0228676 0.3719046 0.0721847 0.0011717 0.0202147 0.9506478 -1.1677952 0.0568884 -0.0475774 0.0219567 -0.9756769 -0.1022706 -0.0012981 -0.099134 -0.9224528 0.3898466 -0.0350287 0.0359509 0.0155641 0.3592146 0.0699792 -0.0144215 0.0703676 0.3379948 1.1164384 -0.0087183 0.0317383 -0.0285287 0.3727092 0.0590607 0.0384304 0.0607991 0.358131 88.4581429|-2.0021894|86.7662341|0.143366|-1.002143|88.1347212 -0.000006623 -0.000014777 -0.000033025 0.000004618 -0.000011906 0.000010863 0.000006068 0.000005620 -0.000001574 -0.000011568 -0.000006512 -0.000004700 -0.000003810 0.000011512 0.000000535 0.000014139 0.000012258 -0.000007245 0.000000688 -0.000016358 -0.000017333 -0.000009790 0.000026223 -0.000010493 0.000006063 0.000016287 0.000002334 0.000006187 -0.000009342 0.000030026 -0.000003349 -0.000063882 0.000031777 0.000015763 0.000007669 0.000022564 -0.000011506 -0.000004266 -0.000015934 -0.000007374 0.000013798 0.000016314 0.000017091 -0.000012606 -0.000011022 -0.000026888 -0.000008337 0.000004516 0.000027788 0.000024185 0.000008249 0.000007580 -0.000000220 -0.000010210 0.000009939 -0.000003313 0.000009009 -0.000009435 0.000019686 -0.000008369 -0.000011537 -0.000001538 0.000016453 0.000016114 0.000025494 -0.000061856 -0.000003585 -0.000000313 0.000024888 -0.000026571 -0.000009364 0.000004235 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1767,1.4893,-1.4023;1.3127,1.5515,-.4248;1.7227,2.1792,-1.7986;-.2895,-1.5523,-1.5005;-2.0681,1.8503,-1.9151;1.3105,1.3843,1.3238;.3458,1.4368,1.4765;1.5463,-1.3132,-1.4597;1.5143,-.3413,-1.5572;1.5112,.431,1.4164;1.6682,-1.4457,-.4991;-1.2663,-1.5482,-1.4101;-1.496,-.6009,-1.4745;-1.5602,1.2694,-1.3357;-.6122,1.4753,-1.4968;-1.5001,1.2755,1.4205;-2.1352,1.8444,1.8722;-1.6667,1.382,.4581;-1.1851,-1.5317,1.3986;-1.366,-.5834,1.5511;-1.2854,-1.6282,.4263;1.5492,-1.4178,1.3563;1.991,-1.9789,2.005;.5788,-1.5585,1.4756; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1767,1.4893,-1.4023;1.3127,1.5515,-.4248;1.7227,2.1792,-1.7986;-.2895,-1.5523,-1.5005;-2.0681,1.8503,-1.9151;1.3105,1.3843,1.3238;.3458,1.4368,1.4765;1.5463,-1.3132,-1.4597;1.5143,-.3413,-1.5572;1.5112,.431,1.4164;1.6682,-1.4457,-.4991;-1.2663,-1.5482,-1.4101;-1.496,-.6009,-1.4745;-1.5602,1.2694,-1.3357;-.6122,1.4753,-1.4968;-1.5001,1.2755,1.4205;-2.1352,1.8444,1.8722;-1.6667,1.382,.4581;-1.1851,-1.5317,1.3986;-1.366,-.5834,1.5511;-1.2854,-1.6282,.4263;1.5492,-1.4178,1.3563;1.991,-1.9789,2.005;.5788,-1.5585,1.4756; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 280 A 272 A 272 416 280 40 40 508.3362813033 24 24 24 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) -0.0236825496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988868 0.000000 0.964929 1.565084 0.000000 3.378038 3.654829 4.249966 0.000000 3.304884 3.706782 3.806864 3.861754 0.000000 2.731424 1.756598 3.248285 4.377267 4.703502 0.000000 2.996813 2.136148 3.629551 4.266265 4.183444 0.978133 0.000000 2.827394 3.054819 3.513262 1.851778 4.824869 3.883255 4.198180 0.000000 1.867970 2.214889 2.540649 2.173313 4.214840 3.364455 3.705474 0.977280 0.000000 3.029368 2.164470 3.665697 3.960337 5.091609 0.978555 1.540522 3.363800 3.072278 0.000000 3.109923 3.019059 3.851165 2.201586 5.179643 3.385155 3.736311 0.977317 1.537177 2.686157 0.000000 3.898154 4.150985 4.793684 0.980999 3.528192 4.765957 4.454455 2.822879 3.034801 4.429569 3.074428 0.000000 3.393834 3.691047 4.265517 1.536700 2.555393 4.432665 4.031549 3.124635 3.022596 4.297146 3.417232 0.976891 0.000000 2.746575 3.027039 3.437981 3.099046 0.964934 3.915008 3.401400 4.041771 3.477947 4.208357 4.300512 2.833953 1.876619 0.000000 1.791504 2.204622 2.457349 3.044771 1.560514 3.414842 3.124108 3.526541 2.797469 3.753146 3.837699 3.094725 2.256638 0.983378 0.000000 3.896115 3.375432 4.643961 4.241982 3.432097 2.814440 1.853843 4.927224 4.535155 3.127474 4.596498 4.005079 3.449960 2.756857 3.055989 0.000000 4.670960 4.153376 5.335844 5.130247 3.787962 3.519321 2.545241 5.884333 5.464177 3.937176 5.559968 4.799865 4.193919 3.309395 3.715688 0.964878 0.000000 3.399711 3.112137 4.149321 3.787233 2.452062 3.100566 2.256217 4.611468 4.141285 3.452776 4.475897 3.498149 2.774224 1.800493 2.223163 0.982487 1.559817 0.000000 4.748726 4.366944 5.696396 3.034390 4.816524 3.838859 3.340929 3.959550 4.176192 3.335014 3.427812 2.809982 3.036142 3.932411 4.213565 2.824939 3.539067 3.099426 0.000000 4.414181 3.954489 5.328564 3.377895 4.293137 3.329801 2.649016 4.251954 4.244596 3.053751 3.762084 3.116072 3.028518 3.435801 3.754565 1.868346 2.566894 2.268949 0.977370 0.000000 4.373241 4.193468 5.338144 2.170327 4.265567 4.076700 3.627390 3.416845 3.664524 3.611282 3.100578 1.838295 2.170926 3.402438 3.712615 3.076678 3.856353 3.034430 0.982215 1.537277 0.000000 4.024979 3.470616 4.787737 3.400088 5.870954 2.812435 3.100216 2.817926 3.106250 1.850184 1.859405 3.949384 4.237287 4.912935 4.602443 4.068989 4.948026 4.357539 2.737002 3.038549 2.990710 0.000000 4.929705 4.339133 5.641802 4.203759 6.819596 3.498325 3.827915 3.555985 3.949513 2.526754 2.580518 4.739085 5.115222 5.858616 5.565199 4.808417 5.626767 5.202661 3.264209 3.663720 3.653780 0.964791 0.000000 4.234286 3.717811 5.098965 3.100207 5.488447 3.036173 3.004316 3.100307 3.399191 2.197912 2.258045 3.425212 3.731640 4.525040 4.411095 3.515190 4.370649 3.837218 1.765777 2.176880 2.140371 0.987777 1.565658 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8281,1.8504,1.2027;-.4829,1.0757,1.7112;-1.1289,2.4939,1.8558;.4828,1.0799,-1.8137;-3.2127,.6832,-.7655;.1905,-.444,2.2793;-.382,-1.057,1.7761;1.4286,1.9734,-.4961;.667,2.0805,.1068;1.0387,-.4615,1.7917;1.9026,1.1986,-.1352;-.0811,.5128,-2.3818;-.9336,.4912,-1.9053;-2.2979,.4134,-.619;-1.9274,1.0357,.0462;-1.3956,-1.9394,.4991;-2.0527,-2.6254,.6684;-1.8781,-1.1865,.0922;.8429,-1.8745,-1.2228;.0876,-2.0592,-.6307;.5459,-1.0879,-1.7305;2.3963,-.4641,.5347;3.2786,-.8262,.6807;1.9513,-1.0588,-.1165; 0.9284675 0.8830941 0.8590899 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= 272 RedAO= T EigKep= 3.40D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.848132378788 -611.848132379 1 6.097352140963e+02 -2.463041500236e+03 7.331370243536e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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. PT67S Thu May 4 15:32:22 2023 -19.13202 -19.13053 -19.12978 -19.12770 -19.11613 -19.11418 -19.11352 -19.11244 -1.03061 -1.02004 -1.01834 -1.01303 -1.00592 -1.00003 -0.99820 -0.98823 -0.55218 -0.54070 -0.53993 -0.53138 -0.52368 -0.52149 -0.51940 -0.51818 -0.44098 -0.41902 -0.41645 -0.40993 -0.39822 -0.39146 -0.38872 -0.36914 -0.33336 -0.32908 -0.32690 -0.32481 -0.31901 -0.31753 -0.31569 -0.31107 0.00710 0.04510 0.05035 0.06021 0.07891 0.09194 0.09941 0.10769 0.10925 0.11879 0.13818 0.14558 0.15216 0.15899 0.16304 0.16563 0.16920 0.17266 0.18827 0.19396 0.21194 0.21901 0.22203 0.22422 0.23284 0.23881 0.24191 0.24545 0.25605 0.26211 0.26366 0.26816 0.27294 0.27684 0.28064 0.28463 0.29076 0.29608 0.30241 0.33664 0.35444 0.41746 0.45122 0.45352 0.46522 0.48061 0.49073 0.50632 0.52036 0.52504 0.54153 0.55019 0.55389 0.56753 0.57492 0.58801 0.59434 0.60671 0.61465 0.64142 0.65565 0.65825 0.66991 0.68120 0.92770 0.93790 0.95033 0.95569 0.96839 0.98156 0.99850 1.00452 1.01003 1.01806 1.03913 1.03993 1.04961 1.05458 1.06115 1.07338 1.07856 1.08683 1.10028 1.10283 1.11415 1.12078 1.12494 1.20285 1.21456 1.22442 1.26483 1.27503 1.28187 1.29059 1.29858 1.30883 1.31463 1.34307 1.35902 1.38303 1.39162 1.40778 1.42079 1.43954 1.45833 1.47419 1.48726 1.49800 1.51358 1.53698 1.54907 1.56893 1.58078 1.59478 1.60903 1.61849 1.62452 1.65763 1.68494 1.69375 1.71963 1.73755 1.76853 1.77703 1.79654 1.82659 1.82872 1.86748 2.04198 2.04559 2.04787 2.05114 2.18697 2.21866 2.24720 2.27269 2.31660 2.32633 2.34247 2.34377 2.36469 2.39070 2.41635 2.47070 2.53158 2.53625 2.55092 2.55400 2.66484 2.66925 2.67104 2.70248 2.71670 2.75212 2.75543 2.77539 2.79764 2.81371 2.84207 2.85459 3.05840 3.07702 3.08718 3.09537 3.10173 3.11411 3.12005 3.13113 3.14417 3.14760 3.15646 3.16405 3.16633 3.17197 3.19184 3.21395 3.29291 3.30866 3.32446 3.33738 3.36197 3.36801 3.37549 3.40494 3.67397 3.69605 3.70316 3.71188 3.72252 3.74074 3.74296 3.78851 3.90364 3.91481 3.92383 3.92853 3.94000 3.94217 3.95344 3.96973 5.00599 5.01760 5.02105 5.02880 5.03778 5.04945 5.05101 5.08257 5.34204 5.39998 5.42312 5.42430 5.46188 5.48562 5.49707 5.52850 5.64567 5.65216 5.66208 5.67738 5.69480 5.71753 5.74101 5.76287 49.91403 49.92054 49.92235 49.92730 49.93059 49.93346 49.93618 49.97774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.761445 0.399744 0.353255 0.374525 0.361830 -0.727404 0.371422 -0.734793 0.365400 0.372963 0.377466 -0.760739 0.366703 -0.733963 0.391848 -0.748870 0.365253 0.388750 -0.752030 0.368819 0.377255 -0.780518 0.358678 0.405851 -0.00000 -6.2569 -0.7085 4.9607 8.0162 -31.5382 -55.1739 -73.4384 -5.4068 2.4806 4.0066 21.8453 -1.7904 -20.0549 -5.4068 2.4806 4.0066 -27.9260 -7.8979 22.9655 -46.9525 -20.2455 10.1317 -13.0172 14.7237 37.8499 -3.7318 -423.7253 -672.3347 -856.2525 -67.8039 58.2417 -1.1798 11.3749 -13.2298 57.7045 -200.9769 -216.9884 -221.5419 -16.1387 -5.1357 -6.8272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-150 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF6water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8481324 RMSD=2.517e-09 Dipole=-0.4142769,3.1183119,0.2260337 Quadrupole=0.6441158,0.3686281,-1.0127439,-11.1097289,1.3005663,-12.1022443 PG=C01 [X(H16O8)] 0 1.1767357678 1.4893383339 -1.4023368538 0 1.3127162139 1.5514854988 -0.424836324 0 1.7227359585 2.1792037911 -1.7986423021 0 -0.289519437 -1.5523056737 -1.5005214742 0 -2.0681056633 1.8503216082 -1.9151284984 0 1.3105308544 1.3842902788 1.3237850493 0 0.3458208479 1.4367901343 1.4765013273 0 1.5463040832 -1.3132126306 -1.4596589757 0 1.5142663085 -0.3413428643 -1.5572282378 0 1.5111506565 0.4310074982 1.4163815069 0 1.6682043155 -1.4456524857 -0.4990610466 0 -1.2663369542 -1.5482492659 -1.4101327794 0 -1.4960268849 -0.6009325151 -1.4745439489 0 -1.5602119292 1.26944304 -1.3357140388 0 -0.6122194334 1.475314567 -1.4968343493 0 -1.5001433337 1.2755092624 1.4204821032 0 -2.1352137546 1.8443639324 1.8722344646 0 -1.6667311243 1.3820153538 0.4580964536 0 -1.1850871599 -1.5317214403 1.3986258526 0 -1.3660267754 -0.5834309816 1.5511321771 0 -1.2854246212 -1.6281938442 0.4263239224 0 1.5492157947 -1.417809601 1.3563236208 0 1.9909697152 -1.9789179827 2.0050399673 0 0.5788084844 -1.5584774783 1.4755924605 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1767,1.4893,-1.4023;1.3127,1.5515,-.4248;1.7227,2.1792,-1.7986;-.2895,-1.5523,-1.5005;-2.0681,1.8503,-1.9151;1.3105,1.3843,1.3238;.3458,1.4368,1.4765;1.5463,-1.3132,-1.4597;1.5143,-.3413,-1.5572;1.5112,.431,1.4164;1.6682,-1.4457,-.4991;-1.2663,-1.5482,-1.4101;-1.496,-.6009,-1.4745;-1.5602,1.2694,-1.3357;-.6122,1.4753,-1.4968;-1.5001,1.2755,1.4205;-2.1352,1.8444,1.8722;-1.6667,1.382,.4581;-1.1851,-1.5317,1.3986;-1.366,-.5834,1.5511;-1.2854,-1.6282,.4263;1.5492,-1.4178,1.3563;1.991,-1.9789,2.005;.5788,-1.5585,1.4756; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 280 A 272 A 272 416 280 40 40 508.3362813033 24 24 24 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) -0.0236825496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988868 0.000000 0.964929 1.565084 0.000000 3.378038 3.654829 4.249966 0.000000 3.304884 3.706782 3.806864 3.861754 0.000000 2.731424 1.756598 3.248285 4.377267 4.703502 0.000000 2.996813 2.136148 3.629551 4.266265 4.183444 0.978133 0.000000 2.827394 3.054819 3.513262 1.851778 4.824869 3.883255 4.198180 0.000000 1.867970 2.214889 2.540649 2.173313 4.214840 3.364455 3.705474 0.977280 0.000000 3.029368 2.164470 3.665697 3.960337 5.091609 0.978555 1.540522 3.363800 3.072278 0.000000 3.109923 3.019059 3.851165 2.201586 5.179643 3.385155 3.736311 0.977317 1.537177 2.686157 0.000000 3.898154 4.150985 4.793684 0.980999 3.528192 4.765957 4.454455 2.822879 3.034801 4.429569 3.074428 0.000000 3.393834 3.691047 4.265517 1.536700 2.555393 4.432665 4.031549 3.124635 3.022596 4.297146 3.417232 0.976891 0.000000 2.746575 3.027039 3.437981 3.099046 0.964934 3.915008 3.401400 4.041771 3.477947 4.208357 4.300512 2.833953 1.876619 0.000000 1.791504 2.204622 2.457349 3.044771 1.560514 3.414842 3.124108 3.526541 2.797469 3.753146 3.837699 3.094725 2.256638 0.983378 0.000000 3.896115 3.375432 4.643961 4.241982 3.432097 2.814440 1.853843 4.927224 4.535155 3.127474 4.596498 4.005079 3.449960 2.756857 3.055989 0.000000 4.670960 4.153376 5.335844 5.130247 3.787962 3.519321 2.545241 5.884333 5.464177 3.937176 5.559968 4.799865 4.193919 3.309395 3.715688 0.964878 0.000000 3.399711 3.112137 4.149321 3.787233 2.452062 3.100566 2.256217 4.611468 4.141285 3.452776 4.475897 3.498149 2.774224 1.800493 2.223163 0.982487 1.559817 0.000000 4.748726 4.366944 5.696396 3.034390 4.816524 3.838859 3.340929 3.959550 4.176192 3.335014 3.427812 2.809982 3.036142 3.932411 4.213565 2.824939 3.539067 3.099426 0.000000 4.414181 3.954489 5.328564 3.377895 4.293137 3.329801 2.649016 4.251954 4.244596 3.053751 3.762084 3.116072 3.028518 3.435801 3.754565 1.868346 2.566894 2.268949 0.977370 0.000000 4.373241 4.193468 5.338144 2.170327 4.265567 4.076700 3.627390 3.416845 3.664524 3.611282 3.100578 1.838295 2.170926 3.402438 3.712615 3.076678 3.856353 3.034430 0.982215 1.537277 0.000000 4.024979 3.470616 4.787737 3.400088 5.870954 2.812435 3.100216 2.817926 3.106250 1.850184 1.859405 3.949384 4.237287 4.912935 4.602443 4.068989 4.948026 4.357539 2.737002 3.038549 2.990710 0.000000 4.929705 4.339133 5.641802 4.203759 6.819596 3.498325 3.827915 3.555985 3.949513 2.526754 2.580518 4.739085 5.115222 5.858616 5.565199 4.808417 5.626767 5.202661 3.264209 3.663720 3.653780 0.964791 0.000000 4.234286 3.717811 5.098965 3.100207 5.488447 3.036173 3.004316 3.100307 3.399191 2.197912 2.258045 3.425212 3.731640 4.525040 4.411095 3.515190 4.370649 3.837218 1.765777 2.176880 2.140371 0.987777 1.565658 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8281,1.8504,1.2027;-.4829,1.0757,1.7112;-1.1289,2.4939,1.8558;.4828,1.0799,-1.8137;-3.2127,.6832,-.7655;.1905,-.444,2.2793;-.382,-1.057,1.7761;1.4286,1.9734,-.4961;.667,2.0805,.1068;1.0387,-.4615,1.7917;1.9026,1.1986,-.1352;-.0811,.5128,-2.3818;-.9336,.4912,-1.9053;-2.2979,.4134,-.619;-1.9274,1.0357,.0462;-1.3956,-1.9394,.4991;-2.0527,-2.6254,.6684;-1.8781,-1.1865,.0922;.8429,-1.8745,-1.2228;.0876,-2.0592,-.6307;.5459,-1.0879,-1.7305;2.3963,-.4641,.5347;3.2786,-.8262,.6807;1.9513,-1.0588,-.1165; 0.9284675 0.8830941 0.8590899 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= 272 RedAO= T EigKep= 3.40D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.848132378788 -611.848132379 1 6.097352140963e+02 -2.463041500236e+03 7.331370243536e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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 7.8070 158.81 0.0177 0.000 40 41 0.68757 -611.561230571 2 Singlet-A 7.9207 156.53 0.0548 0.000 38 41 -0.10930 39 41 0.67635 3 Singlet-A 7.9440 156.07 0.0389 0.000 37 41 -0.28073 38 41 0.61776 39 41 0.10914 4 Singlet-A 7.9752 155.46 0.0114 0.000 37 41 0.62174 38 41 0.28400 5 Singlet-A 8.0740 153.56 0.0423 0.000 35 41 -0.11052 36 41 0.66505 6 Singlet-A 8.1823 151.53 0.0624 0.000 33 41 0.11739 35 41 0.64607 35 42 0.18348 36 41 0.10781 7 Singlet-A 8.1994 151.21 0.1212 0.000 34 41 0.66745 36 43 0.12077 8 Singlet-A 8.3136 149.13 0.1621 0.000 33 41 0.66600 33 42 -0.11385 35 41 -0.12436 9 Singlet-A 8.9289 138.86 0.0013 0.000 40 42 0.68322 10 Singlet-A 9.0237 137.40 0.0336 0.000 35 42 -0.19821 38 42 0.33584 39 42 0.54085 11 Singlet-A 9.0568 136.90 0.0055 0.000 35 42 -0.17614 37 42 -0.18921 38 42 0.46406 39 42 -0.41261 12 Singlet-A 9.0921 136.37 0.0199 0.000 35 42 0.13035 37 42 0.23694 38 42 0.11219 39 43 0.12552 40 43 0.58600 13 Singlet-A 9.0993 136.26 0.0130 0.000 35 42 0.21201 37 42 0.45024 38 42 0.31592 40 43 -0.28933 14 Singlet-A 9.1555 135.42 0.0219 0.000 35 41 -0.11753 35 42 0.50648 35 45 -0.10682 37 42 -0.35431 37 43 -0.10100 38 42 0.15012 39 43 -0.12649 15 Singlet-A 9.1722 135.17 0.0013 0.000 32 41 0.12693 34 43 -0.15436 36 42 0.27306 37 42 -0.20311 37 43 0.32651 39 43 0.38838 16 Singlet-A 9.1931 134.87 0.0160 0.000 34 41 -0.11830 34 44 0.10217 36 42 -0.20010 36 43 0.27641 37 43 0.33833 38 43 -0.27133 39 43 -0.15984 40 43 0.11251 40 44 0.24163 17 Singlet-A 9.2083 134.64 0.0317 0.000 32 41 0.15363 36 43 -0.14477 39 43 0.20618 39 44 -0.13864 40 44 0.56148 40 45 -0.10333 18 Singlet-A 9.2332 134.28 0.0248 0.000 33 42 -0.12755 36 42 0.45202 36 43 -0.10814 38 43 -0.28251 39 43 -0.32141 19 Singlet-A 9.2369 134.23 0.0058 0.000 32 41 -0.12438 33 43 0.10461 34 42 -0.17642 34 43 -0.13778 36 42 0.16862 36 43 0.26956 38 43 0.46044 39 43 -0.17270 40 43 0.13945 40 44 0.10518 20 Singlet-A 9.2886 133.48 0.0760 0.000 32 41 0.24640 33 41 -0.13477 33 42 -0.16803 34 43 0.44637 36 43 0.22877 36 44 0.20396 36 45 0.11246 37 43 -0.11505 37 44 0.10168 PT3112.700S Thu May 4 15:38:52 2023 -19.13202 -19.13053 -19.12978 -19.12770 -19.11613 -19.11418 -19.11352 -19.11244 -1.03061 -1.02004 -1.01834 -1.01303 -1.00592 -1.00003 -0.99820 -0.98823 -0.55218 -0.54070 -0.53993 -0.53138 -0.52368 -0.52149 -0.51940 -0.51818 -0.44098 -0.41902 -0.41645 -0.40993 -0.39822 -0.39146 -0.38872 -0.36914 -0.33336 -0.32908 -0.32690 -0.32481 -0.31901 -0.31753 -0.31569 -0.31107 0.00710 0.04510 0.05035 0.06021 0.07891 0.09194 0.09941 0.10769 0.10925 0.11879 0.13818 0.14558 0.15216 0.15899 0.16304 0.16563 0.16920 0.17266 0.18827 0.19396 0.21194 0.21901 0.22203 0.22422 0.23284 0.23881 0.24191 0.24545 0.25605 0.26211 0.26366 0.26816 0.27294 0.27684 0.28064 0.28463 0.29076 0.29608 0.30241 0.33664 0.35444 0.41746 0.45122 0.45352 0.46522 0.48061 0.49073 0.50632 0.52036 0.52504 0.54153 0.55019 0.55389 0.56753 0.57492 0.58801 0.59434 0.60671 0.61465 0.64142 0.65565 0.65825 0.66991 0.68120 0.92770 0.93790 0.95033 0.95569 0.96839 0.98156 0.99850 1.00452 1.01003 1.01806 1.03913 1.03993 1.04961 1.05458 1.06115 1.07338 1.07856 1.08683 1.10028 1.10283 1.11415 1.12078 1.12494 1.20285 1.21456 1.22442 1.26483 1.27503 1.28187 1.29059 1.29858 1.30883 1.31463 1.34307 1.35902 1.38303 1.39162 1.40778 1.42079 1.43954 1.45833 1.47419 1.48726 1.49800 1.51358 1.53698 1.54907 1.56893 1.58078 1.59478 1.60903 1.61849 1.62452 1.65763 1.68494 1.69375 1.71963 1.73755 1.76853 1.77703 1.79654 1.82659 1.82872 1.86748 2.04198 2.04559 2.04787 2.05114 2.18697 2.21866 2.24720 2.27269 2.31660 2.32633 2.34247 2.34377 2.36469 2.39070 2.41635 2.47070 2.53158 2.53625 2.55092 2.55400 2.66484 2.66925 2.67104 2.70248 2.71670 2.75212 2.75543 2.77539 2.79764 2.81371 2.84207 2.85459 3.05840 3.07702 3.08718 3.09537 3.10173 3.11411 3.12005 3.13113 3.14417 3.14760 3.15646 3.16405 3.16633 3.17197 3.19184 3.21395 3.29291 3.30866 3.32446 3.33738 3.36197 3.36801 3.37549 3.40494 3.67397 3.69605 3.70316 3.71188 3.72252 3.74074 3.74296 3.78851 3.90364 3.91481 3.92383 3.92853 3.94000 3.94217 3.95344 3.96973 5.00599 5.01760 5.02105 5.02880 5.03778 5.04945 5.05101 5.08257 5.34204 5.39998 5.42312 5.42430 5.46188 5.48562 5.49707 5.52850 5.64567 5.65216 5.66208 5.67738 5.69480 5.71753 5.74101 5.76287 49.91403 49.92054 49.92235 49.92730 49.93059 49.93346 49.93618 49.97774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.761445 0.399744 0.353255 0.374525 0.361830 -0.727404 0.371422 -0.734793 0.365400 0.372963 0.377466 -0.760739 0.366703 -0.733963 0.391848 -0.748870 0.365253 0.388750 -0.752030 0.368819 0.377255 -0.780518 0.358678 0.405851 -0.00000 -6.2569 -0.7085 4.9607 8.0162 -31.5382 -55.1739 -73.4384 -5.4068 2.4806 4.0066 21.8453 -1.7904 -20.0549 -5.4068 2.4806 4.0066 -27.9260 -7.8979 22.9655 -46.9525 -20.2455 10.1317 -13.0172 14.7237 37.8499 -3.7318 -423.7253 -672.3347 -856.2525 -67.8039 58.2417 -1.1798 11.3749 -13.2298 57.7045 -200.9769 -216.9884 -221.5419 -16.1387 -5.1357 -6.8272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-150 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8481324 RMSD=2.517e-09 PG=C01 [X(H16O8)] 0 1.1767357678 1.4893383339 -1.4023368538 0 1.3127162139 1.5514854988 -0.424836324 0 1.7227359585 2.1792037911 -1.7986423021 0 -0.289519437 -1.5523056737 -1.5005214742 0 -2.0681056633 1.8503216082 -1.9151284984 0 1.3105308544 1.3842902788 1.3237850493 0 0.3458208479 1.4367901343 1.4765013273 0 1.5463040832 -1.3132126306 -1.4596589757 0 1.5142663085 -0.3413428643 -1.5572282378 0 1.5111506565 0.4310074982 1.4163815069 0 1.6682043155 -1.4456524857 -0.4990610466 0 -1.2663369542 -1.5482492659 -1.4101327794 0 -1.4960268849 -0.6009325151 -1.4745439489 0 -1.5602119292 1.26944304 -1.3357140388 0 -0.6122194334 1.475314567 -1.4968343493 0 -1.5001433337 1.2755092624 1.4204821032 0 -2.1352137546 1.8443639324 1.8722344646 0 -1.6667311243 1.3820153538 0.4580964536 0 -1.1850871599 -1.5317214403 1.3986258526 0 -1.3660267754 -0.5834309816 1.5511321771 0 -1.2854246212 -1.6281938442 0.4263239224 0 1.5492157947 -1.417809601 1.3563236208 0 1.9909697152 -1.9789179827 2.0050399673 0 0.5788084844 -1.5584774783 1.4755924605 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1767,1.4893,-1.4023;1.3127,1.5515,-.4248;1.7227,2.1792,-1.7986;-.2895,-1.5523,-1.5005;-2.0681,1.8503,-1.9151;1.3105,1.3843,1.3238;.3458,1.4368,1.4765;1.5463,-1.3132,-1.4597;1.5143,-.3413,-1.5572;1.5112,.431,1.4164;1.6682,-1.4457,-.4991;-1.2663,-1.5482,-1.4101;-1.496,-.6009,-1.4745;-1.5602,1.2694,-1.3357;-.6122,1.4753,-1.4968;-1.5001,1.2755,1.4205;-2.1352,1.8444,1.8722;-1.6667,1.382,.4581;-1.1851,-1.5317,1.3986;-1.366,-.5834,1.5511;-1.2854,-1.6282,.4263;1.5492,-1.4178,1.3563;1.991,-1.9789,2.005;.5788,-1.5585,1.4756; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 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 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 504 A 456 A 456 640 504 40 40 508.3362813033 24 24 24 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) -0.0236825496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988868 0.000000 0.964929 1.565084 0.000000 3.378038 3.654829 4.249966 0.000000 3.304884 3.706782 3.806864 3.861754 0.000000 2.731424 1.756598 3.248285 4.377267 4.703502 0.000000 2.996813 2.136148 3.629551 4.266265 4.183444 0.978133 0.000000 2.827394 3.054819 3.513262 1.851778 4.824869 3.883255 4.198180 0.000000 1.867970 2.214889 2.540649 2.173313 4.214840 3.364455 3.705474 0.977280 0.000000 3.029368 2.164470 3.665697 3.960337 5.091609 0.978555 1.540522 3.363800 3.072278 0.000000 3.109923 3.019059 3.851165 2.201586 5.179643 3.385155 3.736311 0.977317 1.537177 2.686157 0.000000 3.898154 4.150985 4.793684 0.980999 3.528192 4.765957 4.454455 2.822879 3.034801 4.429569 3.074428 0.000000 3.393834 3.691047 4.265517 1.536700 2.555393 4.432665 4.031549 3.124635 3.022596 4.297146 3.417232 0.976891 0.000000 2.746575 3.027039 3.437981 3.099046 0.964934 3.915008 3.401400 4.041771 3.477947 4.208357 4.300512 2.833953 1.876619 0.000000 1.791504 2.204622 2.457349 3.044771 1.560514 3.414842 3.124108 3.526541 2.797469 3.753146 3.837699 3.094725 2.256638 0.983378 0.000000 3.896115 3.375432 4.643961 4.241982 3.432097 2.814440 1.853843 4.927224 4.535155 3.127474 4.596498 4.005079 3.449960 2.756857 3.055989 0.000000 4.670960 4.153376 5.335844 5.130247 3.787962 3.519321 2.545241 5.884333 5.464177 3.937176 5.559968 4.799865 4.193919 3.309395 3.715688 0.964878 0.000000 3.399711 3.112137 4.149321 3.787233 2.452062 3.100566 2.256217 4.611468 4.141285 3.452776 4.475897 3.498149 2.774224 1.800493 2.223163 0.982487 1.559817 0.000000 4.748726 4.366944 5.696396 3.034390 4.816524 3.838859 3.340929 3.959550 4.176192 3.335014 3.427812 2.809982 3.036142 3.932411 4.213565 2.824939 3.539067 3.099426 0.000000 4.414181 3.954489 5.328564 3.377895 4.293137 3.329801 2.649016 4.251954 4.244596 3.053751 3.762084 3.116072 3.028518 3.435801 3.754565 1.868346 2.566894 2.268949 0.977370 0.000000 4.373241 4.193468 5.338144 2.170327 4.265567 4.076700 3.627390 3.416845 3.664524 3.611282 3.100578 1.838295 2.170926 3.402438 3.712615 3.076678 3.856353 3.034430 0.982215 1.537277 0.000000 4.024979 3.470616 4.787737 3.400088 5.870954 2.812435 3.100216 2.817926 3.106250 1.850184 1.859405 3.949384 4.237287 4.912935 4.602443 4.068989 4.948026 4.357539 2.737002 3.038549 2.990710 0.000000 4.929705 4.339133 5.641802 4.203759 6.819596 3.498325 3.827915 3.555985 3.949513 2.526754 2.580518 4.739085 5.115222 5.858616 5.565199 4.808417 5.626767 5.202661 3.264209 3.663720 3.653780 0.964791 0.000000 4.234286 3.717811 5.098965 3.100207 5.488447 3.036173 3.004316 3.100307 3.399191 2.197912 2.258045 3.425212 3.731640 4.525040 4.411095 3.515190 4.370649 3.837218 1.765777 2.176880 2.140371 0.987777 1.565658 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8281,1.8504,1.2027;-.4829,1.0757,1.7112;-1.1289,2.4939,1.8558;.4828,1.0799,-1.8137;-3.2127,.6832,-.7655;.1905,-.444,2.2793;-.382,-1.057,1.7761;1.4286,1.9734,-.4961;.667,2.0805,.1068;1.0387,-.4615,1.7917;1.9026,1.1986,-.1352;-.0811,.5128,-2.3818;-.9336,.4912,-1.9053;-2.2979,.4134,-.619;-1.9274,1.0357,.0462;-1.3956,-1.9394,.4991;-2.0527,-2.6254,.6684;-1.8781,-1.1865,.0922;.8429,-1.8745,-1.2228;.0876,-2.0592,-.6307;.5459,-1.0879,-1.7305;2.3963,-.4641,.5347;3.2786,-.8262,.6807;1.9513,-1.0588,-.1165; 0.9284675 0.8830941 0.8590899 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= 456 RedAO= T EigKep= 2.05D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 498 498 498 498 498 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.854410422843 -611.869521836816 -0.015111413973 -611.869588547625 -0.000066710809 -611.869600341920 -0.000011794295 -611.869606500625 -0.000006158705 -611.869606556855 -0.000000056230 -611.869606560376 -0.000000003521 -611.869606561041 -0.000000000665 -611.869606561 8 6.096810474995e+02 -2.463221904871e+03 7.333501214027e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 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. PT954.500S Thu May 4 15:40:52 2023 -19.13178 -19.13030 -19.12940 -19.12731 -19.11605 -19.11396 -19.11347 -19.11225 -1.02967 -1.01907 -1.01741 -1.01205 -1.00483 -0.99891 -0.99711 -0.98707 -0.55117 -0.53962 -0.53882 -0.53031 -0.52264 -0.52041 -0.51829 -0.51701 -0.44104 -0.41908 -0.41657 -0.41002 -0.39846 -0.39157 -0.38883 -0.36937 -0.33361 -0.32930 -0.32711 -0.32501 -0.31918 -0.31772 -0.31594 -0.31128 0.00594 0.04307 0.04848 0.05884 0.07687 0.09040 0.09791 0.10750 0.10887 0.11790 0.13672 0.14387 0.14965 0.15714 0.16085 0.16392 0.16725 0.17156 0.18686 0.19193 0.20959 0.21504 0.21805 0.21980 0.23046 0.23612 0.23790 0.23967 0.25358 0.25960 0.26224 0.26539 0.26978 0.27403 0.27772 0.28185 0.28373 0.29199 0.29938 0.32535 0.34122 0.38083 0.42102 0.43627 0.44242 0.44615 0.46471 0.47526 0.48513 0.49592 0.50652 0.50964 0.51339 0.51479 0.52566 0.54287 0.55018 0.55651 0.55909 0.57138 0.57672 0.59052 0.60329 0.61512 0.62577 0.63946 0.64279 0.65728 0.66361 0.68279 0.69091 0.69783 0.70168 0.70725 0.70893 0.78439 0.79070 0.80619 0.81489 0.83687 0.84126 0.85095 0.85256 0.85660 0.86154 0.87358 0.87903 0.88531 0.90256 0.90815 0.90996 0.91354 0.92354 0.93104 0.95180 0.95373 0.95745 0.97120 0.97559 0.97865 0.99186 1.00028 1.00347 1.00727 1.01174 1.02455 1.03332 1.04609 1.05015 1.06881 1.07522 1.08095 1.08519 1.09858 1.10616 1.13329 1.15242 1.15945 1.16378 1.17266 1.18156 1.18809 1.19956 1.20583 1.22611 1.22804 1.24960 1.25784 1.26604 1.27673 1.27968 1.28637 1.31250 1.32827 1.33818 1.35026 1.35781 1.38835 1.40601 1.41385 1.43101 1.43730 1.45250 1.46255 1.46682 1.48264 1.49864 1.50439 1.51623 1.52762 1.53950 1.54130 1.56515 1.56682 1.57895 1.58812 1.66797 1.68758 1.70734 1.72306 1.72988 1.73591 1.76561 1.77501 1.81209 1.86627 1.89989 1.91928 1.99914 2.00136 2.05365 2.07302 2.12185 2.14032 2.16249 2.18186 2.21324 2.23258 2.24662 2.26108 2.27556 2.29375 2.31407 2.32782 2.70378 2.71413 2.72542 2.73026 2.73699 2.75021 2.76006 2.77420 2.80932 2.84471 2.85589 2.89160 2.96331 2.97898 3.00927 3.03845 3.07408 3.09749 3.16622 3.17389 3.18893 3.19695 3.20453 3.21896 3.22345 3.23738 3.24995 3.28474 3.30990 3.33012 3.34993 3.36538 3.37351 3.38669 3.40233 3.42624 3.43317 3.43611 3.43866 3.45232 3.45647 3.46324 3.47717 3.48162 3.49222 3.49967 3.51343 3.51954 3.52602 3.53746 3.54351 3.55662 3.58181 3.58767 3.60017 3.62377 3.79242 3.82823 3.83612 3.86060 3.93673 3.96347 3.96856 3.97780 4.03262 4.05268 4.05724 4.08525 4.09373 4.10300 4.12633 4.15349 4.17069 4.17407 4.19151 4.19695 4.20873 4.21596 4.24568 4.26236 4.32755 4.35470 4.36281 4.37353 4.37496 4.39799 4.42229 4.43377 4.63552 4.64461 4.64642 4.66049 4.73301 4.75726 4.76906 4.78596 4.83613 4.83830 4.85768 4.86439 4.88943 4.89536 4.89979 4.91194 5.02493 5.02781 5.04291 5.04448 5.14158 5.16690 5.17759 5.19093 5.19885 5.20572 5.21176 5.22006 5.23198 5.24446 5.26241 5.27470 5.27766 5.28454 5.28917 5.29996 5.32881 5.33411 5.33980 5.35517 5.36390 5.37077 5.37836 5.38425 5.40557 5.41709 5.42382 5.43084 5.43355 5.44804 5.45827 5.46723 5.51065 5.52617 5.53473 5.53952 5.56457 5.57249 5.59531 5.60075 5.60219 5.60964 5.62243 5.62526 5.63822 5.67342 5.67904 5.69947 5.74508 5.76338 5.76683 5.77297 5.78984 5.80200 5.82292 5.85697 5.87924 5.88571 5.90995 5.93059 6.94728 6.95869 6.97153 6.98120 6.99706 7.00048 7.01443 7.02009 7.03643 7.05750 7.05778 7.07854 7.10489 7.11442 7.12243 7.19603 14.36244 14.36425 14.36711 14.37158 14.37620 14.37999 14.38173 14.39036 14.39411 14.39642 14.40170 14.41131 14.43293 14.43883 14.44632 14.45497 14.47334 14.47773 14.48226 14.48687 14.49148 14.50272 14.51489 14.51986 14.66569 14.67063 14.67649 14.68848 14.70031 14.70274 14.70781 14.71348 15.05656 15.06088 15.06622 15.06967 15.08439 15.08689 15.09018 15.09472 50.01914 50.03094 50.03311 50.04382 50.07380 50.07674 50.08614 50.10465 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.758106 0.460336 0.312923 0.405725 0.319008 -0.810711 0.394659 -0.790612 0.389098 0.398715 0.386984 -0.810649 0.382766 -0.720923 0.423522 -0.721240 0.324750 0.419109 -0.815858 0.380760 0.413954 -0.752425 0.319158 0.449057 -0.00000 -6.0464 -0.6824 4.7798 7.7377 -31.5641 -54.4742 -72.1071 -5.2323 2.3588 3.8775 21.1510 -1.7590 -19.3919 -5.2323 2.3588 3.8775 -26.7416 -7.6504 21.9756 -45.5772 -19.6908 9.5386 -12.3770 14.3853 36.7448 -3.6911 -424.4752 -663.9021 -838.9443 -66.2365 58.7260 -0.3946 11.2427 -13.4851 56.0850 -199.5512 -215.7342 -220.0904 -16.1716 -7.6076 -6.7439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-150 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8696066 RMSD=7.339e-09 Dipole=-0.4032735,3.0096922,0.2155066 Quadrupole=0.6026244,0.3973215,-0.9999459,-10.7487788,1.2579913,-11.7075716 PG=C01 [X(H16O8)] 0 1.1767357678 1.4893383339 -1.4023368538 0 1.3127162139 1.5514854988 -0.424836324 0 1.7227359585 2.1792037911 -1.7986423021 0 -0.289519437 -1.5523056737 -1.5005214742 0 -2.0681056633 1.8503216082 -1.9151284984 0 1.3105308544 1.3842902788 1.3237850493 0 0.3458208479 1.4367901343 1.4765013273 0 1.5463040832 -1.3132126306 -1.4596589757 0 1.5142663085 -0.3413428643 -1.5572282378 0 1.5111506565 0.4310074982 1.4163815069 0 1.6682043155 -1.4456524857 -0.4990610466 0 -1.2663369542 -1.5482492659 -1.4101327794 0 -1.4960268849 -0.6009325151 -1.4745439489 0 -1.5602119292 1.26944304 -1.3357140388 0 -0.6122194334 1.475314567 -1.4968343493 0 -1.5001433337 1.2755092624 1.4204821032 0 -2.1352137546 1.8443639324 1.8722344646 0 -1.6667311243 1.3820153538 0.4580964536 0 -1.1850871599 -1.5317214403 1.3986258526 0 -1.3660267754 -0.5834309816 1.5511321771 0 -1.2854246212 -1.6281938442 0.4263239224 0 1.5492157947 -1.417809601 1.3563236208 0 1.9909697152 -1.9789179827 2.0050399673 0 0.5788084844 -1.5584774783 1.4755924605