Gaussian 16 GINC-CIBELES2-210 LAMSABHI Optimization 8h2O-solo CONF22 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:1.234,1.5526,-1.2538;1.5031,1.6002,-.3056;1.7247,2.2467,-1.7036;-.2526,-1.5084,-1.4753;-.566,1.494,-1.363;1.9361,1.4549,1.3562;2.8978,1.4897,1.3351;1.4693,-1.2739,-1.3621;1.4961,-.3085,-1.4872;1.73,.5042,1.4886;1.5379,-1.3722,-.394;-1.2369,-1.5254,-1.4214;-1.5267,-2.1937,-2.0497;-1.5239,1.2982,-1.3601;-1.5568,.3353,-1.4989;-2.0405,1.2512,1.314;-2.9995,1.2644,1.388;-1.8687,1.3281,.3468;-1.3521,-1.4154,1.3929;-1.6212,-.4731,1.4565;-1.4224,-1.6038,.4393;1.3058,-1.198,1.4422;1.6861,-1.8041,2.0856;.3216,-1.3108,1.4991; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083820/Gau-23235.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083820/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF2 #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 CONF22 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 1 1 1 1 2 4 4 5 6 6 8 8 10 11 12 12 12 14 14 16 16 16 19 19 19 22 22 2 3 5 9 6 8 12 14 7 10 9 11 22 22 13 15 21 15 18 17 18 20 20 21 24 23 24 0.9868 0.9616 1.8043 1.8939 1.7234 1.7415 0.9859 0.9777 0.9626 0.9817 0.9737 0.9755 1.7549 1.859 0.962 1.8895 1.8716 0.9734 1.7416 0.962 0.9854 1.7803 0.982 0.9746 1.6804 0.9621 0.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 2 2 7 4 4 9 1 8 4 4 4 13 13 15 5 5 15 12 17 17 18 20 20 21 12 10 10 10 11 11 23 1 1 1 1 1 1 6 6 6 8 8 8 9 11 12 12 12 12 12 12 14 14 14 15 16 16 16 19 19 19 21 22 22 22 22 22 22 3 5 9 5 9 9 7 10 10 9 11 11 8 22 13 15 21 15 21 21 15 18 18 14 18 20 20 21 24 24 19 11 23 24 23 24 24 105.9871 109.3739 97.362 120.2743 125.5252 95.6625 103.1037 99.1425 104.3426 98.7607 96.9158 103.0353 162.6558 164.1629 106.085 98.6177 98.8603 127.3277 126.1769 93.7418 103.3426 101.1531 98.6277 164.2616 104.3745 103.9956 96.4883 103.2471 102.0646 98.3751 163.2444 94.9784 119.8535 110.3914 123.5108 99.7743 106.3877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 8 1 6 14 16 19 1 8 1 6 14 16 19 2 4 5 10 18 20 24 2 4 5 10 18 20 24 6 12 14 22 16 19 22 6 12 14 22 16 19 22 8 5 4 5 2 1 1 8 5 4 5 2 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.5261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.9913 170.4639 171.8684 179.0557 172.9765 173.0367 181.9832 186.6201 175.9951 175.1738 185.9603 185.189 182.9418 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 3 3 5 5 9 9 2 2 3 3 9 9 2 3 5 2 2 2 7 7 7 9 9 9 11 11 11 4 11 4 9 8 8 8 4 13 21 4 13 15 5 18 5 5 15 15 17 17 18 18 20 24 20 20 20 21 21 21 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 8 8 8 8 8 8 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 6 6 6 6 6 6 14 14 14 14 14 14 9 9 9 22 22 22 22 22 22 12 12 12 12 12 12 9 9 11 11 22 22 22 15 15 15 21 21 21 15 15 16 16 16 16 19 19 19 19 21 21 22 22 22 22 22 22 7 10 7 10 7 10 15 18 15 18 15 18 8 8 8 11 23 24 11 23 24 13 15 21 13 15 21 1 1 22 22 10 23 24 14 14 14 19 19 19 12 12 17 20 17 20 21 24 21 24 12 12 10 11 23 10 11 23 -46.4893 -152.9678 179.9882 73.5097 83.0977 -23.3807 -99.3746 0.655 135.9478 -124.0225 -0.7993 99.2303 49.9066 165.5946 -60.5158 23.5561 156.207 -77.5149 -80.96 51.691 177.969 128.2468 -5.3243 -99.4559 -128.0127 98.4162 4.2845 61.2232 -38.0262 -53.1674 47.5266 -59.4663 169.4653 52.2437 -45.7305 -163.6334 53.8265 53.5417 171.018 -45.7912 43.7331 -59.98 167.3424 -87.2919 -87.6028 17.7629 88.1622 -171.6132 -17.7258 82.4989 53.1894 -51.3888 -2.756 -99.9676 130.9102 102.0682 4.8566 -124.2656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 416 280 500.8370142719 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= 2.71D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 76 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00011 0.00020 0.00037 0.00162 0.00202 0.00355 0.00421 0.00426 0.00569 0.00714 0.00768 0.01108 0.01190 0.01408 0.01565 0.01630 0.01830 0.02346 0.02544 0.02733 0.03042 0.03574 0.03742 0.04016 0.04412 0.04599 0.05018 0.05201 0.05468 0.05680 0.05868 0.06126 0.06215 0.06311 0.06486 0.06694 0.06866 0.07410 0.07741 0.07843 0.08265 0.08563 0.08734 0.09737 0.10181 0.11001 0.11585 0.12285 0.16352 0.34365 0.37473 0.42136 0.44742 0.45789 0.46854 0.47945 0.48518 0.49894 0.50970 0.51537 0.54176 0.54599 0.55026 0.55254 0.56226 -2.16025230e-06 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 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 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 1.86417 1.82325 3.42982 3.52883 3.33178 3.34112 1.86590 1.85131 1.82386 1.85751 1.84750 1.84917 3.37600 3.49728 1.82303 3.53640 3.49993 1.84646 3.34593 1.82334 1.86435 3.44412 1.85439 1.84821 3.29152 1.82339 1.87035 1.85856 1.90724 1.68654 2.16664 2.19429 1.58670 1.93529 1.76784 1.83460 1.75471 1.70853 1.80736 2.88635 2.90025 1.86057 1.68177 1.76038 2.22660 2.25947 1.55962 1.81410 1.82121 1.76360 2.91055 1.83712 1.96445 1.64186 1.81382 1.80323 1.72175 2.90113 1.58712 2.09604 1.93959 2.19275 1.75403 1.86030 2.96963 2.97872 3.01750 3.00247 3.08495 2.98065 2.98060 3.25490 3.29738 3.06712 3.10597 3.28716 3.19817 3.20402 -0.68739 -2.60734 -3.11134 1.25190 1.58160 -0.33834 -1.72903 0.08001 2.31697 -2.15717 -0.04513 1.76391 0.77721 2.79866 -1.13439 0.35985 2.67543 -1.39662 -1.63760 0.67799 2.88912 2.17863 -0.13712 -1.69771 -2.28170 1.68574 0.12514 1.22330 -0.53712 -0.85254 0.94348 -1.17238 2.86008 0.77711 -0.73434 -2.77022 1.02596 0.74509 2.88013 -0.93656 0.72632 -1.15820 2.70729 -1.59462 -1.71416 0.26711 1.61080 -2.91652 -0.26173 1.49414 1.10490 -0.74736 -0.11523 -1.73244 2.24724 1.72796 0.11076 -2.19275 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00003 -0.00001 0.00005 -0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00006 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00004 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -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 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00003 0.00015 -0.00024 -0.00016 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00008 0.00006 -0.00000 0.00002 0.00004 -0.00001 -0.00008 -0.00000 -0.00001 -0.00010 -0.00000 -0.00001 -0.00012 -0.00000 0.00001 0.00002 -0.00004 -0.00016 0.00009 0.00001 0.00002 0.00006 -0.00009 -0.00001 -0.00007 -0.00007 0.00006 0.00004 -0.00003 0.00001 -0.00008 0.00006 0.00018 -0.00017 0.00000 -0.00000 -0.00004 -0.00007 -0.00001 -0.00001 -0.00020 -0.00009 0.00003 -0.00017 -0.00008 0.00009 -0.00004 -0.00007 -0.00007 0.00005 0.00008 0.00005 0.00019 0.00017 -0.00005 0.00032 -0.00002 -0.00000 -0.00016 0.00013 0.00005 -0.00008 -0.00021 -0.00029 0.00007 -0.00008 -0.00015 -0.00014 -0.00015 -0.00014 -0.00016 -0.00015 0.00009 -0.00001 0.00003 -0.00007 -0.00007 -0.00017 0.00009 -0.00001 0.00014 -0.00012 -0.00017 -0.00020 -0.00013 -0.00018 -0.00021 0.00022 0.00001 -0.00000 0.00026 0.00005 0.00004 -0.00014 -0.00006 -0.00029 -0.00037 0.00058 0.00067 0.00050 -0.00012 -0.00016 -0.00007 -0.00016 -0.00022 -0.00009 0.00020 0.00026 -0.00000 -0.00019 -0.00001 -0.00020 0.00022 0.00010 0.00031 0.00020 -0.00016 0.00003 -0.00012 -0.00008 -0.00025 -0.00015 -0.00011 -0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00015 -0.00024 -0.00016 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00008 0.00006 -0.00000 0.00002 0.00004 -0.00001 -0.00008 -0.00000 -0.00001 -0.00010 -0.00000 -0.00001 -0.00012 -0.00000 0.00001 0.00002 -0.00004 -0.00016 0.00009 0.00001 0.00002 0.00006 -0.00009 -0.00001 -0.00007 -0.00007 0.00006 0.00004 -0.00003 0.00001 -0.00008 0.00006 0.00018 -0.00017 0.00000 -0.00000 -0.00004 -0.00007 -0.00001 -0.00001 -0.00020 -0.00009 0.00003 -0.00017 -0.00008 0.00009 -0.00004 -0.00007 -0.00007 0.00005 0.00008 0.00005 0.00019 0.00017 -0.00005 0.00032 -0.00002 -0.00000 -0.00016 0.00013 0.00005 -0.00008 -0.00021 -0.00029 0.00007 -0.00008 -0.00015 -0.00014 -0.00015 -0.00014 -0.00016 -0.00015 0.00009 -0.00001 0.00003 -0.00007 -0.00007 -0.00017 0.00009 -0.00001 0.00014 -0.00012 -0.00017 -0.00020 -0.00013 -0.00018 -0.00021 0.00022 0.00001 -0.00000 0.00026 0.00005 0.00004 -0.00014 -0.00006 -0.00029 -0.00037 0.00058 0.00067 0.00050 -0.00012 -0.00016 -0.00007 -0.00016 -0.00022 -0.00009 0.00020 0.00026 -0.00000 -0.00019 -0.00001 -0.00020 0.00022 0.00010 0.00031 0.00020 -0.00016 0.00003 -0.00012 -0.00008 -0.00025 -0.00015 -0.00011 -0.00028 1.86417 1.82325 3.42985 3.52898 3.33154 3.34097 1.86593 1.85130 1.82385 1.85750 1.84748 1.84917 3.37609 3.49734 1.82303 3.53642 3.49997 1.84645 3.34586 1.82334 1.86434 3.44402 1.85439 1.84820 3.29141 1.82338 1.87036 1.85857 1.90720 1.68638 2.16673 2.19430 1.58672 1.93535 1.76775 1.83458 1.75463 1.70846 1.80741 2.88639 2.90021 1.86058 1.68169 1.76043 2.22678 2.25930 1.55962 1.81410 1.82117 1.76353 2.91054 1.83711 1.96425 1.64177 1.81385 1.80306 1.72168 2.90122 1.58709 2.09597 1.93952 2.19280 1.75411 1.86035 2.96982 2.97890 3.01745 3.00279 3.08493 2.98065 2.98044 3.25503 3.29743 3.06704 3.10576 3.28687 3.19824 3.20394 -0.68755 -2.60748 -3.11149 1.25176 1.58144 -0.33849 -1.72894 0.08000 2.31700 -2.15724 -0.04520 1.76374 0.77731 2.79865 -1.13425 0.35973 2.67526 -1.39682 -1.63773 0.67781 2.88891 2.17886 -0.13711 -1.69771 -2.28143 1.68579 0.12518 1.22317 -0.53718 -0.85283 0.94311 -1.17180 2.86075 0.77761 -0.73447 -2.77038 1.02590 0.74492 2.87991 -0.93665 0.72652 -1.15794 2.70729 -1.59481 -1.71417 0.26692 1.61102 -2.91642 -0.26141 1.49434 1.10474 -0.74733 -0.11535 -1.73252 2.24699 1.72781 0.11064 -2.19303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.000919 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.792520e-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 1 1 1 1 2 4 4 5 6 6 8 8 10 11 12 12 12 14 14 16 16 16 19 19 19 22 22 2 3 5 9 6 8 12 14 7 10 9 11 22 22 13 15 21 15 18 17 18 20 20 21 24 23 24 0.9865 0.9648 1.815 1.8674 1.7631 1.768 0.9874 0.9797 0.9651 0.983 0.9777 0.9785 1.7865 1.8507 0.9647 1.8714 1.8521 0.9771 1.7706 0.9649 0.9866 1.8225 0.9813 0.978 1.7418 0.9649 0.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 2 2 7 4 4 9 1 8 4 4 4 13 13 15 5 5 15 12 17 17 18 20 20 21 12 10 10 10 11 11 23 1 1 1 1 1 1 6 6 6 8 8 8 9 11 12 12 12 12 12 12 14 14 14 15 16 16 16 19 19 19 21 22 22 22 22 22 22 3 5 9 5 9 9 7 10 10 9 11 11 8 22 13 15 21 15 21 21 15 18 18 14 18 20 20 21 24 24 19 11 23 24 23 24 24 106.4874 109.2769 96.6316 124.1396 125.7234 90.9115 110.8838 101.2897 105.1146 100.5372 97.8916 103.5538 165.3756 166.1719 106.6031 96.3582 100.8621 127.5749 129.4579 89.3594 103.9404 104.3477 101.047 166.7619 105.2592 112.5545 94.0718 103.9244 103.3175 98.6493 166.2224 90.9354 120.0941 111.1303 125.6355 100.4984 106.5874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 8 1 6 14 16 19 1 8 1 6 14 16 2 4 5 10 18 20 24 2 4 5 10 18 20 6 12 14 22 16 19 22 6 12 14 22 16 19 8 5 4 5 2 1 1 8 5 4 5 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.1472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.6682 172.8899 172.029 176.7546 170.7787 170.7758 186.4923 188.9262 175.7332 177.9591 188.3405 183.2415 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 3 3 5 5 9 9 2 2 3 3 9 9 2 3 5 2 2 2 7 7 7 9 9 9 11 11 11 4 11 4 9 8 8 8 4 13 21 4 13 15 5 18 5 5 15 15 17 17 18 18 20 24 20 20 20 21 21 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 8 8 8 8 8 8 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 6 6 6 6 6 6 14 14 14 14 14 14 9 9 9 22 22 22 22 22 22 12 12 12 12 12 12 9 9 11 11 22 22 22 15 15 15 21 21 21 15 15 16 16 16 16 19 19 19 19 21 21 22 22 22 22 22 7 10 7 10 7 10 15 18 15 18 15 18 8 8 8 11 23 24 11 23 24 13 15 21 13 15 21 1 1 22 22 10 23 24 14 14 14 19 19 19 12 12 17 20 17 20 21 24 21 24 12 12 10 11 23 10 11 -39.3848 -149.3896 -178.2668 71.7284 90.6191 -19.3857 -99.0663 4.5843 132.7523 -123.597 -2.586 101.0646 44.5311 160.3514 -64.9958 20.6176 153.2908 -80.0205 -93.8275 38.8457 165.5344 124.8265 -7.8561 -97.2718 -130.7316 96.5858 7.1702 70.0901 -30.775 -48.847 54.0575 -67.1723 163.8706 44.525 -42.0748 -158.7219 58.7834 42.6903 165.0192 -53.6611 41.6152 -66.3601 155.1162 -91.3652 -98.2141 15.3045 92.2921 -167.1042 -14.9958 85.6079 63.3063 -42.8206 -6.6022 -99.2613 128.7573 99.005 6.346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0224702153 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:1.234,1.5526,-1.2538;1.5031,1.6002,-.3056;1.7247,2.2467,-1.7036;-.2526,-1.5084,-1.4753;-.566,1.494,-1.363;1.9361,1.4549,1.3563;2.8978,1.4898,1.3351;1.4693,-1.2739,-1.3621;1.4961,-.3086,-1.4872;1.73,.5042,1.4886;1.5379,-1.3722,-.394;-1.2369,-1.5254,-1.4214;-1.5267,-2.1937,-2.0497;-1.5239,1.2982,-1.3601;-1.5568,.3353,-1.4989;-2.0405,1.2513,1.314;-2.9995,1.2644,1.388;-1.8687,1.3281,.3468;-1.3521,-1.4154,1.3929;-1.6212,-.4731,1.4565;-1.4224,-1.6038,.4393;1.3058,-1.198,1.4422;1.686,-1.8041,2.0856;.3216,-1.3107,1.4991; 0.000000 0.986850 0.000000 0.961635 1.556071 0.000000 3.410091 3.756937 4.249957 0.000000 1.804291 2.326086 2.435086 3.020788 0.000000 2.704597 1.723421 3.167661 4.646422 3.695393 0.000000 3.078052 2.156149 3.344029 5.178050 4.390585 0.962593 0.000000 2.838292 3.062332 3.546265 1.741509 3.435635 3.879865 4.117368 0.000000 1.893937 2.244962 2.574545 2.120756 2.741678 3.374702 3.628217 0.973747 0.000000 2.977536 2.114629 3.636744 4.094617 3.792421 0.981738 1.535771 3.369806 3.093611 0.000000 3.063672 2.973989 3.853086 2.096064 3.685135 3.348830 3.609722 0.975464 1.525842 2.664948 0.000000 3.950609 4.303755 4.804018 0.985926 3.093536 5.163832 5.812475 2.718538 2.992339 4.624895 2.962813 0.000000 4.721247 5.159104 5.514397 1.556612 3.872190 6.074864 6.678411 3.208657 3.606628 5.514019 3.578814 0.961991 0.000000 2.771659 3.219630 3.401548 3.083277 0.977686 4.401608 5.181860 3.946518 3.423174 4.396924 4.175978 2.838793 3.559395 0.000000 3.054599 3.519554 3.803046 2.258478 1.530591 4.648157 5.404389 3.430101 3.120059 4.444816 3.703137 1.889545 2.588484 0.973436 0.000000 4.172155 3.911770 4.926735 4.311913 3.065784 3.981981 4.944075 5.084921 4.773573 3.847751 4.754411 3.979686 4.842119 2.723901 2.997526 0.000000 4.998528 4.822339 5.730667 4.840714 3.680006 4.939384 5.901876 5.828918 5.563396 4.791308 5.542116 4.333852 5.093623 3.119363 3.358363 0.961998 0.000000 3.498437 3.445096 4.237887 3.738621 2.155835 3.938422 4.870532 4.564262 4.166960 3.864318 4.409618 3.415800 4.273508 1.741563 2.118786 0.985361 1.538517 0.000000 4.743677 4.486822 5.697867 3.073202 4.083790 4.364900 5.148328 3.945994 4.199123 3.632317 3.398108 2.818854 3.533803 3.869379 3.386631 2.755186 3.145633 2.981234 0.000000 4.427347 4.143054 5.345812 3.397130 3.596125 4.047368 4.928344 4.258736 4.290654 3.490925 3.769912 3.088267 3.906756 3.328674 3.064620 1.780324 2.218874 2.130012 0.981998 0.000000 4.459402 4.402237 5.415001 2.245747 3.684840 4.634217 5.388576 3.422858 3.729165 3.934771 3.084010 1.871601 2.560054 3.416135 2.744968 3.049378 3.407931 2.967116 0.974594 1.533875 0.000000 3.852246 3.305168 4.683758 3.322219 4.315058 2.728137 3.125723 2.810112 3.067413 1.754908 1.859038 3.843571 4.605241 4.700139 4.381294 4.148863 4.960070 4.202200 2.667281 3.015437 2.934892 0.000000 4.756344 4.164156 5.546838 4.065179 5.276458 3.348915 3.588977 3.494900 3.877788 2.384613 2.521256 4.573862 5.251104 5.639154 5.285926 4.880287 5.644154 5.046734 3.140293 3.620052 3.523154 0.962135 0.000000 4.075497 3.623066 4.988062 3.035791 4.104351 3.205564 3.808719 3.083011 3.361802 2.297320 2.250970 3.317306 4.097556 4.288050 3.902018 3.489647 4.204003 3.617807 1.680403 2.116102 2.061714 0.992238 1.564907 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:-1.3908,1.7133,.8004;-1.75,1.3573,-.047;-1.9611,2.4492,1.0413;.6649,-.7875,1.8721;.3898,1.957,.6404;-2.298,.5297,-1.4559;-3.2427,.433,-1.2985;-1.0732,-.8609,1.9529;-1.2715,.0648,1.7251;-1.9279,-.36,-1.268;-1.2104,-1.3295,1.1084;1.6252,-.6838,1.6747;2.0934,-1.0138,2.4476;1.363,1.913,.5583;1.5911,1.0909,1.0271;1.6314,.9243,-1.9656;2.5596,1.0443,-2.1883;1.5377,1.3388,-1.0765;1.4586,-1.6396,-.9719;1.5365,-.7648,-1.4112;1.6507,-1.4383,-.0379;-1.1852,-1.8372,-.6798;-1.5007,-2.69,-.9943;-.2071,-1.8221,-.8455; 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0.000000 0.986474 0.000000 0.964822 1.563409 0.000000 3.513456 3.870768 4.338159 0.000000 1.814983 2.334408 2.488083 3.008643 0.000000 2.736539 1.763104 3.247619 4.690008 3.655496 0.000000 3.243648 2.291992 3.559404 5.350829 4.456436 0.965144 0.000000 2.824166 3.040593 3.527136 1.768046 3.324733 3.821098 4.224629 0.000000 1.867379 2.210363 2.553801 2.171175 2.624709 3.329953 3.764672 0.977654 0.000000 3.023053 2.180203 3.711651 4.134301 3.749555 0.982951 1.546750 3.306101 3.051116 0.000000 3.072440 2.976243 3.862380 2.135088 3.580179 3.285778 3.689496 0.978536 1.536798 2.593177 0.000000 4.067284 4.431334 4.910631 0.987394 3.112604 5.205741 5.964802 2.739390 3.032294 4.663876 2.986949 0.000000 4.822708 5.275815 5.599162 1.565238 3.879437 6.122784 6.847086 3.264884 3.664270 5.563910 3.641245 0.964708 0.000000 2.788006 3.231872 3.455511 3.046794 0.979673 4.338263 5.210890 3.836352 3.314271 4.330877 4.060471 2.831378 3.547823 0.000000 3.104116 3.562534 3.873008 2.210494 1.541336 4.598685 5.457370 3.336337 3.039333 4.387392 3.601533 1.871383 2.575756 0.977104 0.000000 4.284157 4.036999 5.061481 4.429733 3.128842 3.984525 4.935128 5.107516 4.790763 3.883024 4.765956 4.107756 4.970616 2.750517 3.052573 0.000000 5.101952 4.928256 5.838007 5.068107 3.761508 4.921427 5.864694 5.934991 5.635369 4.839839 5.637998 4.592170 5.362884 3.194278 3.506931 0.964872 0.000000 3.608680 3.562397 4.370985 3.840498 2.225857 3.938522 4.899680 4.576313 4.175607 3.888063 4.410129 3.528954 4.380108 1.770591 2.180075 0.986570 1.550922 0.000000 4.849844 4.629474 5.811372 3.096922 4.048530 4.413111 5.224435 3.959525 4.219080 3.701054 3.421397 2.811634 3.550608 3.774226 3.282311 2.794651 3.316255 2.978513 0.000000 4.563428 4.313789 5.495112 3.461466 3.605388 4.111804 5.003267 4.286099 4.325449 3.577541 3.799187 3.130852 3.958113 3.272136 3.008908 1.822548 2.366785 2.133155 0.981300 0.000000 4.538993 4.513550 5.494118 2.257075 3.624566 4.656892 5.473628 3.432671 3.737350 3.976216 3.107469 1.852081 2.575233 3.301587 2.618162 3.100227 3.603977 2.972575 0.978029 1.543178 0.000000 3.960323 3.432822 4.803007 3.369492 4.293435 2.762931 3.201985 2.810604 3.103814 1.786505 1.850681 3.874277 4.659655 4.642216 4.320115 4.199060 5.080657 4.242274 2.722240 3.082682 2.982709 0.000000 4.859686 4.283513 5.660857 4.115857 5.258086 3.385850 3.639840 3.511699 3.924332 2.418949 2.537094 4.607817 5.313517 5.586241 5.229572 4.933697 5.774066 5.089481 3.217409 3.696994 3.594498 0.964895 0.000000 4.197521 3.767603 5.118249 3.093750 4.097841 3.237590 3.867392 3.092696 3.399057 2.333672 2.252138 3.358521 4.162772 4.240247 3.849628 3.553722 4.358862 3.666303 1.741799 2.187292 2.121975 0.989747 1.567127 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:-1.6095,.7142,1.6792;-1.9442,.9803,.7902;-2.2478,1.0455,2.3224;.7085,-1.8321,.9811;.1768,1.0237,1.7644;-2.2964,1.2261,-.9198;-3.2399,1.1227,-1.0951;-1.0518,-1.9259,.8456;-1.3088,-1.0823,1.2675;-1.8732,.434,-1.3193;-1.1232,-1.7347,-.1115;1.6644,-1.5866,.951;2.1457,-2.298,1.3903;1.1524,1.093,1.7085;1.4444,.1759,1.5401;1.5833,2.1266,-.8037;2.4325,2.5846,-.8094;1.4497,1.8389,.1304;1.6834,-.5331,-1.6558;1.7021,.4256,-1.4473;1.8105,-.9653,-.7876;-.9872,-1.0346,-1.8192;-1.228,-1.4908,-2.6346;-.0134,-.8648,-1.8674; 0.9221893 0.8017645 0.7944882 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= 2.97D-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 -1.29460030e+00 -5.36817024e-01 7.48569412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001879000 -0.002017354 -0.000988886 0.000305528 0.000345872 0.000952792 0.001602297 0.002191162 -0.001938722 0.001530383 -0.000176212 -0.000603868 0.002880403 0.000597260 -0.000335011 -0.001234360 0.001987497 0.000524848 0.003157530 0.000925850 0.000671168 0.000505393 -0.001983958 -0.001784333 -0.000128260 0.003443875 -0.000828092 -0.000910258 -0.002607453 0.000160267 0.000413910 -0.000261167 0.003211042 -0.001937447 0.001568129 0.001992661 -0.001199368 -0.001839650 -0.001812998 -0.001784743 0.001903068 -0.000100118 -0.000271673 -0.003515250 -0.000536074 0.001576645 0.000139694 0.002233759 -0.003333856 0.000720762 0.001153159 0.000381532 0.000451295 -0.001945791 -0.000633189 -0.001369859 0.001880429 -0.000679896 0.001453799 0.000505549 -0.000347387 -0.000693932 -0.003235954 0.001181840 0.000645978 -0.001551418 0.001274366 -0.001552591 0.001931027 -0.000470389 -0.000356814 0.000444566 0.003515250 0.001590638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.845232024007 -611.845232919148 -0.000000895141 -611.845232918495 0.000000000653 -611.845232930398 -0.000000011902 -611.845232930660 -0.000000000262 -611.845232930686 -0.000000000027 -611.845232931 6 6.097357916814e+02 -2.442270826544e+03 7.230927003087e+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) PT27364S Thu May 4 16:35:42 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 -0.778291 0.425363 0.346543 0.408325 0.395892 -0.721112 0.315752 -0.686448 0.345445 0.413028 0.360069 -0.780688 0.350741 -0.733509 0.360940 -0.766415 0.325168 0.412318 -0.755196 0.404357 0.369676 -0.800186 0.344816 0.443414 -0.00000 -19.12859 -19.12856 -19.12760 -19.12487 -19.12061 -19.11589 -19.11432 -19.11400 -1.02806 -1.01906 -1.01750 -1.01249 -1.00622 -0.99965 -0.99870 -0.99016 -0.54316 -0.54216 -0.53831 -0.53056 -0.52889 -0.52230 -0.52148 -0.51946 -0.44389 -0.42239 -0.41685 -0.40417 -0.39783 -0.38841 -0.38572 -0.36683 -0.33127 -0.32785 -0.32706 -0.32182 -0.32032 -0.31820 -0.31781 -0.31501 0.00662 0.04363 0.05092 0.05213 0.07886 0.09361 0.09550 0.10607 0.11014 0.11782 0.13579 0.14340 0.14909 0.15102 0.15632 0.16097 0.16470 0.17996 0.18966 0.19352 0.19885 0.20358 0.21218 0.21938 0.22630 0.23465 0.23976 0.24137 0.25849 0.26008 0.26793 0.27200 0.27413 0.27510 0.28678 0.28943 0.29580 0.29789 0.30626 0.34729 0.35646 0.37152 0.39045 0.42625 0.45304 0.46257 0.48551 0.48890 0.52239 0.52489 0.53277 0.53697 0.54444 0.56666 0.57308 0.57837 0.58866 0.59943 0.62023 0.62929 0.64279 0.65555 0.66507 0.67634 0.93174 0.94361 0.94749 0.97041 0.97714 0.98641 1.00026 1.01580 1.01928 1.03047 1.04387 1.04937 1.05236 1.05857 1.06531 1.07412 1.07432 1.08244 1.09184 1.10276 1.11119 1.12082 1.13485 1.16387 1.22272 1.23092 1.23935 1.26845 1.28196 1.29071 1.29421 1.31006 1.32236 1.33191 1.34388 1.36800 1.38406 1.39949 1.40315 1.41997 1.43717 1.45732 1.47857 1.49722 1.50161 1.52190 1.54101 1.56641 1.56981 1.59361 1.60481 1.62440 1.63729 1.66188 1.66554 1.69044 1.70567 1.74410 1.75143 1.77495 1.79574 1.82647 1.83389 1.85075 2.02692 2.04123 2.04877 2.05225 2.05726 2.17989 2.20994 2.24254 2.29811 2.31101 2.34324 2.35411 2.36929 2.39549 2.40488 2.45580 2.52157 2.53667 2.55345 2.58816 2.59500 2.67254 2.68387 2.69279 2.72099 2.72572 2.76550 2.77274 2.78502 2.82504 2.84036 2.85486 3.07332 3.07520 3.08051 3.09029 3.10832 3.10879 3.11133 3.11838 3.12329 3.14992 3.15571 3.16087 3.16408 3.16839 3.18415 3.20528 3.29548 3.30427 3.32119 3.32177 3.33274 3.35752 3.36801 3.39641 3.68035 3.69458 3.70490 3.71679 3.72674 3.72929 3.74877 3.75672 3.89297 3.91760 3.92276 3.92915 3.93412 3.93712 3.94640 3.95960 4.99357 5.00914 5.01514 5.01877 5.02609 5.03448 5.03818 5.07008 5.36831 5.40464 5.41518 5.43994 5.45012 5.46616 5.47162 5.50792 5.65030 5.65568 5.66807 5.67288 5.68140 5.70428 5.71463 5.76263 49.87430 49.89558 49.91725 49.92368 49.92690 49.93511 49.93791 49.97169 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 -0.767181 0.409276 0.354215 0.402251 0.400385 -0.726824 0.325236 -0.706721 0.357242 0.406886 0.365196 -0.779867 0.359140 -0.749373 0.367246 -0.759604 0.331204 0.402770 -0.748699 0.392209 0.374129 -0.779621 0.349392 0.421114 -0.00000 -1.37496480e+00 -7.37788391e-01 1.11527256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4948 -1.8753 0.2835 3.9763 -37.2816 -58.2609 -52.9680 -4.7977 4.4946 3.5177 12.2219 -8.7574 -3.4645 -4.7977 4.4946 3.5177 -40.0945 -9.9732 -7.4379 29.0744 24.1709 5.4113 -40.2599 -17.7783 -0.1791 -37.9448 -627.9352 -693.3797 -615.7505 -29.3760 37.8463 -20.5108 17.3159 11.0959 29.9392 -188.4095 -220.6219 -211.4960 -21.9167 17.3907 -20.4424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8452329 7.059E-9 2.475E-5 6.5517447,-2.3701213,-4.1816234,5.5605884,5.4148748,-1.8087393 C01 [X(H16O8)] 1.5134684 -0.2726754 -0.2869839 0.000022874 0.000017537 0.000020813 -0.000014929 0.000051640 -0.000014441 -0.000007612 -0.000029785 0.000007971 -0.000052331 -0.000012044 0.000007097 -0.000029077 -0.000003392 0.000004694 -0.000042909 -0.000036586 -0.000023385 0.000032245 0.000000292 0.000002758 0.000007631 -0.000063899 0.000000929 0.000013086 0.000031907 -0.000004472 0.000024842 0.000001825 0.000018148 -0.000010540 -0.000001485 -0.000014868 0.000052599 0.000012392 -0.000012988 -0.000008298 0.000003000 0.000007253 0.000003789 -0.000051849 -0.000014208 -0.000002602 0.000080903 0.000010258 0.000026173 -0.000001344 0.000033906 -0.000002510 -0.000004939 -0.000009684 -0.000011157 0.000027142 -0.000016329 0.000017862 -0.000034382 -0.000043185 -0.000003026 -0.000004851 0.000013084 -0.000005000 0.000015168 0.000046800 0.000001173 0.000005176 -0.000022234 -0.000025723 0.000004948 -0.000008106 0.000013440 -0.000007376 0.000010190 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:1.2669,1.5993,-1.3159;1.5644,1.6592,-.3773;1.761,2.2697,-1.8031;-.2568,-1.56,-1.5186;-.5397,1.4312,-1.3623;1.9264,1.4535,1.3359;2.8713,1.5572,1.5028;1.4702,-1.2172,-1.3585;1.4732,-.2484,-1.4901;1.7486,.4943,1.4564;1.5376,-1.3169,-.3874;-1.2408,-1.6002,-1.4467;-1.5388,-2.2439,-2.1005;-1.4948,1.2169,-1.3212;-1.5249,.2494,-1.4545;-2.054,1.2757,1.3713;-2.9926,1.4656,1.4892;-1.8972,1.335,.399;-1.4038,-1.4422,1.3557;-1.6858,-.5073,1.4532;-1.4566,-1.6047,.3927;1.3092,-1.2373,1.4474;1.7034,-1.8399,2.0897;.3288,-1.3569,1.5124; Gaussian 16 GINC-CIBELES2-210 LAMSABHI Optimization 8h2O-solo CONF22 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:1.2669,1.5993,-1.3159;1.5644,1.6592,-.3773;1.761,2.2697,-1.8031;-.2568,-1.56,-1.5186;-.5397,1.4312,-1.3623;1.9264,1.4535,1.3359;2.8713,1.5572,1.5028;1.4702,-1.2172,-1.3585;1.4732,-.2484,-1.4901;1.7486,.4943,1.4564;1.5376,-1.3169,-.3874;-1.2408,-1.6002,-1.4467;-1.5388,-2.2439,-2.1005;-1.4948,1.2169,-1.3212;-1.5249,.2494,-1.4545;-2.054,1.2757,1.3713;-2.9926,1.4656,1.4892;-1.8972,1.335,.399;-1.4038,-1.4422,1.3557;-1.6858,-.5073,1.4532;-1.4566,-1.6047,.3927;1.3092,-1.2373,1.4474;1.7034,-1.8399,2.0897;.3288,-1.3569,1.5124; Optimization 8h2O-solo CONF22 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/CONF22/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 1 1 1 1 2 4 4 5 6 6 8 8 10 11 12 12 12 14 14 16 16 16 19 19 19 22 22 2 3 5 9 6 8 12 14 7 10 9 11 22 22 13 15 21 15 18 17 18 20 20 21 24 23 24 0.9865 0.9648 1.815 1.8674 1.7631 1.768 0.9874 0.9797 0.9651 0.983 0.9777 0.9785 1.7865 1.8507 0.9647 1.8714 1.8521 0.9771 1.7706 0.9649 0.9866 1.8225 0.9813 0.978 1.7418 0.9649 0.9897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 2 2 7 4 4 9 1 8 4 4 4 13 13 15 5 5 15 12 17 17 18 20 20 21 12 10 10 10 11 11 23 1 1 1 1 1 1 6 6 6 8 8 8 9 11 12 12 12 12 12 12 14 14 14 15 16 16 16 19 19 19 21 22 22 22 22 22 22 3 5 9 5 9 9 7 10 10 9 11 11 8 22 13 15 21 15 21 21 15 18 18 14 18 20 20 21 24 24 19 11 23 24 23 24 24 106.4874 109.2769 96.6316 124.1396 125.7234 90.9115 110.8838 101.2897 105.1146 100.5372 97.8916 103.5538 165.3756 166.1719 106.6031 96.3582 100.8621 127.5749 129.4579 89.3594 103.9404 104.3477 101.047 166.7619 105.2592 112.5545 94.0718 103.9244 103.3175 98.6493 166.2224 90.9354 120.0941 111.1303 125.6355 100.4984 106.5874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 8 1 6 14 16 19 1 8 1 6 14 16 19 2 4 5 10 18 20 24 2 4 5 10 18 20 24 6 12 14 22 16 19 22 6 12 14 22 16 19 22 8 5 4 5 2 1 1 8 5 4 5 2 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.1472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.6682 172.8899 172.029 176.7546 170.7787 170.7758 186.4923 188.9262 175.7332 177.9591 188.3405 183.2415 183.5768 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 3 3 5 5 9 9 2 2 3 3 9 9 2 3 5 2 2 2 7 7 7 9 9 9 11 11 11 4 11 4 9 8 8 8 4 13 21 4 13 15 5 18 5 5 15 15 17 17 18 18 20 24 20 20 20 21 21 21 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 8 8 8 8 8 8 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 6 6 6 6 6 6 14 14 14 14 14 14 9 9 9 22 22 22 22 22 22 12 12 12 12 12 12 9 9 11 11 22 22 22 15 15 15 21 21 21 15 15 16 16 16 16 19 19 19 19 21 21 22 22 22 22 22 22 7 10 7 10 7 10 15 18 15 18 15 18 8 8 8 11 23 24 11 23 24 13 15 21 13 15 21 1 1 22 22 10 23 24 14 14 14 19 19 19 12 12 17 20 17 20 21 24 21 24 12 12 10 11 23 10 11 23 -39.3848 -149.3896 -178.2668 71.7284 90.6191 -19.3857 -99.0663 4.5843 132.7523 -123.597 -2.586 101.0646 44.5311 160.3514 -64.9958 20.6176 153.2908 -80.0205 -93.8275 38.8457 165.5344 124.8265 -7.8561 -97.2718 -130.7316 96.5858 7.1702 70.0901 -30.775 -48.847 54.0575 -67.1723 163.8706 44.525 -42.0748 -158.7219 58.7834 42.6903 165.0192 -53.6611 41.6152 -66.3601 155.1162 -91.3652 -98.2141 15.3045 92.2921 -167.1042 -14.9958 85.6079 63.3063 -42.8206 -6.6022 -99.2613 128.7573 99.005 6.346 -125.6355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00022 0.00026 0.00028 0.00035 0.00072 0.00089 0.00115 0.00132 0.00178 0.00275 0.00341 0.00400 0.00434 0.00474 0.00584 0.00617 0.00672 0.00689 0.00829 0.00851 0.00925 0.00965 0.00996 0.01059 0.01094 0.01124 0.01222 0.01250 0.01329 0.01392 0.01414 0.01425 0.01490 0.01524 0.01580 0.01685 0.01781 0.01824 0.01912 0.01985 0.02045 0.03667 0.03926 0.04634 0.05109 0.05161 0.05470 0.05639 0.06145 0.36171 0.38793 0.40282 0.41795 0.43172 0.43608 0.44098 0.44713 0.46184 0.46973 0.47425 0.52682 0.52758 0.52784 0.52803 0.52819 Angle between quadratic step and forces= 78.62 degrees. 1 2 3 0.00237932 0.00000757 0.00000000 0.00001000 0.00000155 0.00000155 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 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 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 1.86417 1.82325 3.42982 3.52883 3.33178 3.34112 1.86590 1.85131 1.82386 1.85751 1.84750 1.84917 3.37600 3.49728 1.82303 3.53640 3.49993 1.84646 3.34593 1.82334 1.86435 3.44412 1.85439 1.84821 3.29152 1.82339 1.87035 1.85856 1.90724 1.68654 2.16664 2.19429 1.58670 1.93529 1.76784 1.83460 1.75471 1.70853 1.80736 2.88635 2.90025 1.86057 1.68177 1.76038 2.22660 2.25947 1.55962 1.81410 1.82121 1.76360 2.91055 1.83712 1.96445 1.64186 1.81382 1.80323 1.72175 2.90113 1.58712 2.09604 1.93959 2.19275 1.75403 1.86030 2.96963 2.97872 3.01750 3.00247 3.08495 2.98065 2.98060 3.25490 3.29738 3.06712 3.10597 3.28716 3.19817 3.20402 -0.68739 -2.60734 -3.11134 1.25190 1.58160 -0.33834 -1.72903 0.08001 2.31697 -2.15717 -0.04513 1.76391 0.77721 2.79866 -1.13439 0.35985 2.67543 -1.39662 -1.63760 0.67799 2.88912 2.17863 -0.13712 -1.69771 -2.28170 1.68574 0.12514 1.22330 -0.53712 -0.85254 0.94348 -1.17238 2.86008 0.77711 -0.73434 -2.77022 1.02596 0.74509 2.88013 -0.93656 0.72632 -1.15820 2.70729 -1.59462 -1.71416 0.26711 1.61080 -2.91652 -0.26173 1.49414 1.10490 -0.74736 -0.11523 -1.73244 2.24724 1.72796 0.11076 -2.19275 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00003 -0.00001 0.00005 -0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00006 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00004 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -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 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 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 -0.00009 -0.00006 0.00101 0.00029 0.00043 0.00106 -0.00018 -0.00011 0.00005 -0.00000 0.00018 -0.00005 -0.00010 0.00028 -0.00000 0.00101 -0.00034 -0.00018 0.00090 0.00004 0.00001 0.00154 0.00000 -0.00004 -0.00085 -0.00002 0.00003 0.00017 0.00101 0.00141 0.00195 -0.00656 0.00227 0.00024 0.00080 0.00007 -0.00128 -0.00020 -0.00029 0.00116 -0.00105 0.00002 0.00229 -0.00070 0.00147 -0.00299 0.00085 -0.00026 0.00009 -0.00071 -0.00087 -0.00055 -0.00605 0.00056 -0.00024 0.00083 0.00027 0.00026 0.00153 -0.00088 -0.00120 0.00127 -0.00035 -0.00036 -0.00221 -0.00043 -0.00136 -0.00130 0.00066 0.00067 0.00075 0.00050 -0.00022 -0.00013 0.00075 -0.00018 0.00203 0.00052 0.00832 0.00806 0.00355 0.00329 0.00118 0.00093 -0.00210 -0.00313 -0.00598 -0.00701 -0.00002 -0.00106 0.00413 0.00243 0.00274 0.00009 0.00277 0.00001 -0.00059 0.00209 -0.00067 0.00495 0.00183 0.00082 0.00445 0.00134 0.00033 -0.00419 -0.00355 -0.00608 -0.00754 0.00711 0.00613 0.00617 0.00025 -0.00262 -0.00034 0.00190 -0.00108 -0.00059 -0.00091 -0.00070 0.00942 0.00301 0.00901 0.00260 -0.00344 -0.00300 -0.00189 -0.00145 0.00045 -0.00045 0.00005 -0.00143 -0.00242 0.00006 -0.00143 -0.00242 -0.00009 -0.00006 0.00101 0.00029 0.00043 0.00106 -0.00018 -0.00011 0.00005 -0.00000 0.00018 -0.00005 -0.00010 0.00028 -0.00000 0.00101 -0.00034 -0.00019 0.00090 0.00004 0.00001 0.00154 0.00000 -0.00004 -0.00085 -0.00002 0.00003 0.00016 0.00101 0.00140 0.00194 -0.00655 0.00227 0.00024 0.00080 0.00007 -0.00129 -0.00020 -0.00029 0.00116 -0.00105 0.00001 0.00229 -0.00070 0.00147 -0.00299 0.00085 -0.00026 0.00009 -0.00071 -0.00087 -0.00055 -0.00605 0.00056 -0.00024 0.00083 0.00027 0.00026 0.00153 -0.00089 -0.00120 0.00127 -0.00035 -0.00037 -0.00220 -0.00043 -0.00136 -0.00130 0.00066 0.00067 0.00075 0.00049 -0.00022 -0.00013 0.00075 -0.00017 0.00203 0.00052 0.00832 0.00806 0.00355 0.00329 0.00118 0.00093 -0.00210 -0.00313 -0.00598 -0.00702 -0.00002 -0.00106 0.00414 0.00243 0.00274 0.00009 0.00277 0.00001 -0.00059 0.00209 -0.00066 0.00495 0.00183 0.00082 0.00446 0.00134 0.00033 -0.00419 -0.00354 -0.00608 -0.00754 0.00711 0.00612 0.00617 0.00025 -0.00262 -0.00033 0.00190 -0.00108 -0.00059 -0.00091 -0.00070 0.00942 0.00301 0.00901 0.00260 -0.00344 -0.00300 -0.00189 -0.00145 0.00045 -0.00045 0.00005 -0.00143 -0.00242 0.00006 -0.00143 -0.00242 1.86407 1.82319 3.43083 3.52912 3.33221 3.34218 1.86573 1.85121 1.82391 1.85751 1.84768 1.84912 3.37591 3.49756 1.82303 3.53742 3.49959 1.84627 3.34683 1.82338 1.86436 3.44566 1.85439 1.84817 3.29068 1.82337 1.87038 1.85872 1.90825 1.68794 2.16859 2.18774 1.58897 1.93552 1.76864 1.83467 1.75342 1.70833 1.80707 2.88751 2.89919 1.86058 1.68406 1.75968 2.22807 2.25648 1.56046 1.81384 1.82130 1.76289 2.90968 1.83657 1.95840 1.64242 1.81358 1.80406 1.72202 2.90139 1.58865 2.09515 1.93839 2.19402 1.75367 1.85994 2.96743 2.97829 3.01614 3.00118 3.08561 2.98132 2.98135 3.25540 3.29716 3.06699 3.10673 3.28699 3.20019 3.20454 -0.67908 -2.59928 -3.10779 1.25519 1.58278 -0.33742 -1.73113 0.07688 2.31098 -2.16419 -0.04516 1.76285 0.78135 2.80109 -1.13165 0.35993 2.67820 -1.39661 -1.63819 0.68008 2.88846 2.18358 -0.13528 -1.69689 -2.27724 1.68708 0.12547 1.21912 -0.54067 -0.85862 0.93594 -1.16527 2.86620 0.78328 -0.73409 -2.77284 1.02563 0.74699 2.87905 -0.93715 0.72541 -1.15890 2.71671 -1.59162 -1.70515 0.26972 1.60736 -2.91952 -0.26362 1.49269 1.10535 -0.74781 -0.11518 -1.73387 2.24482 1.72802 0.10933 -2.19517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.013662 0.002379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.546978e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 497.6099335654 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) -0.0220914749 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986474 0.000000 0.964822 1.563409 0.000000 3.513456 3.870768 4.338159 0.000000 1.814983 2.334408 2.488083 3.008643 0.000000 2.736539 1.763104 3.247619 4.690008 3.655496 0.000000 3.243648 2.291992 3.559404 5.350829 4.456436 0.965144 0.000000 2.824166 3.040593 3.527136 1.768046 3.324733 3.821098 4.224629 0.000000 1.867379 2.210363 2.553801 2.171175 2.624709 3.329953 3.764672 0.977654 0.000000 3.023053 2.180203 3.711651 4.134301 3.749555 0.982951 1.546750 3.306101 3.051116 0.000000 3.072440 2.976243 3.862380 2.135088 3.580179 3.285778 3.689496 0.978536 1.536798 2.593177 0.000000 4.067284 4.431334 4.910631 0.987394 3.112604 5.205741 5.964802 2.739390 3.032294 4.663876 2.986949 0.000000 4.822708 5.275815 5.599162 1.565238 3.879437 6.122784 6.847086 3.264884 3.664270 5.563910 3.641245 0.964708 0.000000 2.788006 3.231872 3.455511 3.046794 0.979673 4.338263 5.210890 3.836352 3.314271 4.330877 4.060471 2.831378 3.547823 0.000000 3.104116 3.562534 3.873008 2.210494 1.541336 4.598685 5.457370 3.336337 3.039333 4.387392 3.601533 1.871383 2.575756 0.977104 0.000000 4.284157 4.036999 5.061481 4.429733 3.128842 3.984525 4.935128 5.107516 4.790763 3.883024 4.765956 4.107756 4.970616 2.750517 3.052573 0.000000 5.101952 4.928256 5.838007 5.068107 3.761508 4.921427 5.864694 5.934991 5.635369 4.839839 5.637998 4.592170 5.362884 3.194278 3.506931 0.964872 0.000000 3.608680 3.562397 4.370985 3.840498 2.225857 3.938522 4.899680 4.576313 4.175607 3.888063 4.410129 3.528954 4.380108 1.770591 2.180075 0.986570 1.550922 0.000000 4.849844 4.629474 5.811372 3.096922 4.048530 4.413111 5.224435 3.959525 4.219080 3.701054 3.421397 2.811634 3.550608 3.774226 3.282311 2.794651 3.316255 2.978513 0.000000 4.563428 4.313789 5.495112 3.461466 3.605388 4.111804 5.003267 4.286099 4.325449 3.577541 3.799187 3.130852 3.958113 3.272136 3.008908 1.822548 2.366785 2.133155 0.981300 0.000000 4.538993 4.513550 5.494118 2.257075 3.624566 4.656892 5.473628 3.432671 3.737350 3.976216 3.107469 1.852081 2.575233 3.301587 2.618162 3.100227 3.603977 2.972575 0.978029 1.543178 0.000000 3.960323 3.432822 4.803007 3.369492 4.293435 2.762931 3.201985 2.810604 3.103814 1.786505 1.850681 3.874277 4.659655 4.642216 4.320115 4.199060 5.080657 4.242274 2.722240 3.082682 2.982709 0.000000 4.859686 4.283513 5.660857 4.115857 5.258086 3.385850 3.639840 3.511699 3.924332 2.418949 2.537094 4.607817 5.313517 5.586241 5.229572 4.933697 5.774066 5.089481 3.217409 3.696994 3.594498 0.964895 0.000000 4.197521 3.767603 5.118249 3.093750 4.097841 3.237590 3.867392 3.092696 3.399057 2.333672 2.252138 3.358521 4.162772 4.240247 3.849628 3.553722 4.358862 3.666303 1.741799 2.187292 2.121975 0.989747 1.567127 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:-1.6095,.7142,1.6792;-1.9442,.9803,.7902;-2.2478,1.0455,2.3224;.7085,-1.8321,.9811;.1768,1.0237,1.7644;-2.2964,1.2261,-.9198;-3.2399,1.1227,-1.0951;-1.0518,-1.9259,.8456;-1.3088,-1.0823,1.2675;-1.8732,.434,-1.3193;-1.1232,-1.7347,-.1115;1.6644,-1.5866,.951;2.1457,-2.298,1.3903;1.1524,1.093,1.7085;1.4444,.1759,1.5401;1.5833,2.1266,-.8037;2.4325,2.5846,-.8094;1.4497,1.8389,.1304;1.6834,-.5331,-1.6558;1.7021,.4256,-1.4473;1.8105,-.9653,-.7876;-.9872,-1.0346,-1.8192;-1.228,-1.4908,-2.6346;-.0134,-.8648,-1.8674; 0.9221893 0.8017645 0.7944882 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= 2.97D-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 -611.845232930702 -611.845232931 1 6.097357864966e+02 -2.442270804742e+03 7.230926836908e+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= 3.36D+01 1.52D+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= 1.09D+00 1.61D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.09D-02 1.20D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 2.95D-05 6.35D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 5.11D-08 2.04D-05. 39 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 5.13D-11 6.02D-07. 5 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 3.74D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 404 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.135 -1.193 86.799 -0.400 -0.173 87.629 82.210 -1.349 80.307 -0.294 0.091 81.310 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3162.500S Thu May 4 16:42:18 2023 -19.12859 -19.12856 -19.12760 -19.12487 -19.12061 -19.11589 -19.11432 -19.11400 -1.02806 -1.01906 -1.01750 -1.01249 -1.00622 -0.99965 -0.99870 -0.99016 -0.54316 -0.54216 -0.53831 -0.53056 -0.52889 -0.52230 -0.52148 -0.51946 -0.44389 -0.42239 -0.41685 -0.40417 -0.39783 -0.38841 -0.38572 -0.36683 -0.33127 -0.32785 -0.32706 -0.32182 -0.32032 -0.31820 -0.31781 -0.31501 0.00662 0.04363 0.05092 0.05213 0.07886 0.09361 0.09550 0.10607 0.11014 0.11782 0.13579 0.14340 0.14909 0.15102 0.15632 0.16097 0.16470 0.17996 0.18966 0.19352 0.19885 0.20358 0.21218 0.21938 0.22630 0.23465 0.23976 0.24137 0.25849 0.26008 0.26793 0.27200 0.27413 0.27510 0.28678 0.28943 0.29580 0.29789 0.30626 0.34729 0.35646 0.37152 0.39045 0.42625 0.45304 0.46257 0.48551 0.48890 0.52239 0.52489 0.53277 0.53697 0.54444 0.56666 0.57308 0.57837 0.58866 0.59943 0.62023 0.62929 0.64279 0.65555 0.66507 0.67634 0.93174 0.94361 0.94749 0.97041 0.97714 0.98641 1.00026 1.01580 1.01928 1.03047 1.04387 1.04937 1.05236 1.05857 1.06531 1.07412 1.07432 1.08244 1.09184 1.10276 1.11119 1.12082 1.13485 1.16387 1.22272 1.23092 1.23935 1.26845 1.28196 1.29071 1.29421 1.31006 1.32236 1.33191 1.34388 1.36800 1.38406 1.39949 1.40315 1.41997 1.43717 1.45732 1.47857 1.49722 1.50161 1.52190 1.54101 1.56641 1.56981 1.59361 1.60481 1.62440 1.63729 1.66188 1.66554 1.69044 1.70567 1.74410 1.75143 1.77495 1.79574 1.82647 1.83389 1.85075 2.02692 2.04123 2.04877 2.05225 2.05726 2.17989 2.20994 2.24254 2.29811 2.31101 2.34324 2.35411 2.36929 2.39549 2.40488 2.45580 2.52157 2.53667 2.55345 2.58816 2.59500 2.67254 2.68387 2.69279 2.72099 2.72572 2.76550 2.77274 2.78502 2.82504 2.84036 2.85486 3.07332 3.07520 3.08051 3.09029 3.10832 3.10879 3.11133 3.11838 3.12329 3.14992 3.15571 3.16087 3.16408 3.16839 3.18415 3.20528 3.29548 3.30427 3.32119 3.32177 3.33274 3.35752 3.36801 3.39641 3.68035 3.69458 3.70490 3.71679 3.72674 3.72929 3.74877 3.75672 3.89297 3.91760 3.92276 3.92915 3.93412 3.93712 3.94640 3.95960 4.99357 5.00914 5.01514 5.01877 5.02609 5.03448 5.03818 5.07008 5.36831 5.40464 5.41518 5.43994 5.45012 5.46616 5.47162 5.50792 5.65030 5.65568 5.66807 5.67288 5.68140 5.70428 5.71463 5.76263 49.87430 49.89558 49.91725 49.92368 49.92690 49.93511 49.93791 49.97169 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 -0.767181 0.409276 0.354215 0.402250 0.400385 -0.726824 0.325236 -0.706721 0.357242 0.406886 0.365196 -0.779867 0.359140 -0.749373 0.367246 -0.759604 0.331204 0.402770 -0.748699 0.392209 0.374129 -0.779621 0.349392 0.421114 -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 -0.003690 0.005298 0.015716 -0.018477 0.018258 -0.025630 0.017639 -0.009115 -0.00000 -1.37496477e+00 -7.37788079e-01 1.11527466e-01 8.81354821e+01 -1.19291971e+00 8.67991870e+01 -4.00148435e-01 -1.73395143e-01 8.76292998e+01 -9.5598 -0.0006 -0.0003 0.0010 5.0041 11.1361 31.0371 43.7640 52.7931 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) 0 1-A -611.8452329 1.456E-9 2.475E-5 0.1955055 0.2158421 -611.6293908 -611.6284466 -611.6973466 6.5517455,-2.3701214,-4.1816241,5.5605874,5.4148752,-1.8087385 C01 [X(H16O8)] 1.5134683 -0.2726751 -0.286984 -0.9802992 0.1059825 -0.0873495 0.0858936 -0.9536624 0.0141657 -0.0620575 0.0411005 -1.1136646 0.4010849 -0.0760366 0.1538179 -0.0746208 0.3746318 -0.0839722 0.1692083 -0.0594518 1.0466234 0.348615 -0.0770454 0.0077054 -0.0667986 0.3465107 0.0254141 -0.03453 -0.0252431 0.3964325 1.0737408 0.1408995 0.0755085 0.1617784 0.4043395 -0.0471473 0.084105 -0.0483225 0.3668877 0.8813186 0.1171637 0.007265 0.1780862 0.394334 -0.0129891 0.0180803 -0.0083307 0.4072866 -0.6933968 -0.1381387 -0.0129475 -0.1667692 -1.0246014 0.0168945 -0.0109488 0.0131746 -1.1256491 0.3016144 0.0111435 -0.0246267 0.066757 0.373541 0.0368029 -0.0387527 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0.0182323 0.4265369 0.0566204 -0.2131543 0.0369204 1.0144545 -1.2149512 0.0267013 0.020395 0.0405876 -1.0406398 -0.1108158 0.0291729 -0.1223661 -0.9701561 0.4503705 -0.1407233 -0.0164733 -0.1454796 0.9052685 0.0239101 -0.035969 0.074521 0.3778413 0.414213 0.0138979 -0.0576833 0.0184732 0.3789103 0.1199922 -0.0424161 0.0664528 0.8311779 -1.1948635 -0.0412495 -0.0461913 -0.0805889 -0.9733705 -0.1009844 -0.0121346 -0.0967517 -0.9520814 0.379654 -0.0436032 0.0380279 0.0026165 0.3581414 0.0684057 -0.0107046 0.0688691 0.3504792 1.1711538 0.0166244 0.0680928 -0.0052763 0.3549075 0.0573324 0.080064 0.0596305 0.3761319 87.3893214|1.4309019|87.5229712|0.0209275|-0.0572686|87.6516763 0.000022878 0.000017538 0.000020811 -0.000014930 0.000051642 -0.000014441 -0.000007614 -0.000029786 0.000007972 -0.000052371 -0.000012051 0.000007093 -0.000029094 -0.000003395 0.000004692 -0.000042898 -0.000036597 -0.000023382 0.000032233 0.000000290 0.000002758 0.000007638 -0.000063899 0.000000926 0.000013086 0.000031908 -0.000004473 0.000024847 0.000001846 0.000018148 -0.000010540 -0.000001485 -0.000014866 0.000052624 0.000012381 -0.000012998 -0.000008288 0.000003013 0.000007268 0.000003803 -0.000051855 -0.000014207 -0.000002602 0.000080916 0.000010259 0.000026169 -0.000001349 0.000033912 -0.000002504 -0.000004939 -0.000009683 -0.000011158 0.000027142 -0.000016336 0.000017858 -0.000034404 -0.000043159 -0.000003034 -0.000004822 0.000013087 -0.000004999 0.000015164 0.000046768 0.000001144 0.000005153 -0.000022213 -0.000025741 0.000004967 -0.000008127 0.000013495 -0.000007377 0.000010192 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:1.2669,1.5993,-1.3159;1.5644,1.6592,-.3773;1.761,2.2697,-1.8031;-.2568,-1.56,-1.5186;-.5397,1.4312,-1.3623;1.9264,1.4535,1.3359;2.8713,1.5572,1.5028;1.4702,-1.2172,-1.3585;1.4732,-.2484,-1.4901;1.7486,.4943,1.4564;1.5376,-1.3169,-.3874;-1.2408,-1.6002,-1.4467;-1.5388,-2.2439,-2.1005;-1.4948,1.2169,-1.3212;-1.5249,.2494,-1.4545;-2.054,1.2757,1.3713;-2.9926,1.4656,1.4892;-1.8972,1.335,.399;-1.4038,-1.4422,1.3557;-1.6858,-.5073,1.4532;-1.4566,-1.6047,.3927;1.3092,-1.2373,1.4474;1.7034,-1.8399,2.0897;.3288,-1.3569,1.5124; 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:1.2669,1.5993,-1.3159;1.5644,1.6592,-.3773;1.761,2.2697,-1.8031;-.2568,-1.56,-1.5186;-.5397,1.4312,-1.3623;1.9264,1.4535,1.3359;2.8713,1.5572,1.5028;1.4702,-1.2172,-1.3585;1.4732,-.2484,-1.4901;1.7486,.4943,1.4564;1.5376,-1.3169,-.3874;-1.2408,-1.6002,-1.4467;-1.5388,-2.2439,-2.1005;-1.4948,1.2169,-1.3212;-1.5249,.2494,-1.4545;-2.054,1.2757,1.3713;-2.9926,1.4656,1.4892;-1.8972,1.335,.399;-1.4038,-1.4422,1.3557;-1.6858,-.5073,1.4532;-1.4566,-1.6047,.3927;1.3092,-1.2373,1.4474;1.7034,-1.8399,2.0897;.3288,-1.3569,1.5124; 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 CONF22 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 40 497.6099335654 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) -0.0220914749 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986474 0.000000 0.964822 1.563409 0.000000 3.513456 3.870768 4.338159 0.000000 1.814983 2.334408 2.488083 3.008643 0.000000 2.736539 1.763104 3.247619 4.690008 3.655496 0.000000 3.243648 2.291992 3.559404 5.350829 4.456436 0.965144 0.000000 2.824166 3.040593 3.527136 1.768046 3.324733 3.821098 4.224629 0.000000 1.867379 2.210363 2.553801 2.171175 2.624709 3.329953 3.764672 0.977654 0.000000 3.023053 2.180203 3.711651 4.134301 3.749555 0.982951 1.546750 3.306101 3.051116 0.000000 3.072440 2.976243 3.862380 2.135088 3.580179 3.285778 3.689496 0.978536 1.536798 2.593177 0.000000 4.067284 4.431334 4.910631 0.987394 3.112604 5.205741 5.964802 2.739390 3.032294 4.663876 2.986949 0.000000 4.822708 5.275815 5.599162 1.565238 3.879437 6.122784 6.847086 3.264884 3.664270 5.563910 3.641245 0.964708 0.000000 2.788006 3.231872 3.455511 3.046794 0.979673 4.338263 5.210890 3.836352 3.314271 4.330877 4.060471 2.831378 3.547823 0.000000 3.104116 3.562534 3.873008 2.210494 1.541336 4.598685 5.457370 3.336337 3.039333 4.387392 3.601533 1.871383 2.575756 0.977104 0.000000 4.284157 4.036999 5.061481 4.429733 3.128842 3.984525 4.935128 5.107516 4.790763 3.883024 4.765956 4.107756 4.970616 2.750517 3.052573 0.000000 5.101952 4.928256 5.838007 5.068107 3.761508 4.921427 5.864694 5.934991 5.635369 4.839839 5.637998 4.592170 5.362884 3.194278 3.506931 0.964872 0.000000 3.608680 3.562397 4.370985 3.840498 2.225857 3.938522 4.899680 4.576313 4.175607 3.888063 4.410129 3.528954 4.380108 1.770591 2.180075 0.986570 1.550922 0.000000 4.849844 4.629474 5.811372 3.096922 4.048530 4.413111 5.224435 3.959525 4.219080 3.701054 3.421397 2.811634 3.550608 3.774226 3.282311 2.794651 3.316255 2.978513 0.000000 4.563428 4.313789 5.495112 3.461466 3.605388 4.111804 5.003267 4.286099 4.325449 3.577541 3.799187 3.130852 3.958113 3.272136 3.008908 1.822548 2.366785 2.133155 0.981300 0.000000 4.538993 4.513550 5.494118 2.257075 3.624566 4.656892 5.473628 3.432671 3.737350 3.976216 3.107469 1.852081 2.575233 3.301587 2.618162 3.100227 3.603977 2.972575 0.978029 1.543178 0.000000 3.960323 3.432822 4.803007 3.369492 4.293435 2.762931 3.201985 2.810604 3.103814 1.786505 1.850681 3.874277 4.659655 4.642216 4.320115 4.199060 5.080657 4.242274 2.722240 3.082682 2.982709 0.000000 4.859686 4.283513 5.660857 4.115857 5.258086 3.385850 3.639840 3.511699 3.924332 2.418949 2.537094 4.607817 5.313517 5.586241 5.229572 4.933697 5.774066 5.089481 3.217409 3.696994 3.594498 0.964895 0.000000 4.197521 3.767603 5.118249 3.093750 4.097841 3.237590 3.867392 3.092696 3.399057 2.333672 2.252138 3.358521 4.162772 4.240247 3.849628 3.553722 4.358862 3.666303 1.741799 2.187292 2.121975 0.989747 1.567127 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:-1.6095,.7142,1.6792;-1.9442,.9803,.7902;-2.2478,1.0455,2.3224;.7085,-1.8321,.9811;.1768,1.0237,1.7644;-2.2964,1.2261,-.9198;-3.2399,1.1227,-1.0951;-1.0518,-1.9259,.8456;-1.3088,-1.0823,1.2675;-1.8732,.434,-1.3193;-1.1232,-1.7347,-.1115;1.6644,-1.5866,.951;2.1457,-2.298,1.3903;1.1524,1.093,1.7085;1.4444,.1759,1.5401;1.5833,2.1266,-.8037;2.4325,2.5846,-.8094;1.4497,1.8389,.1304;1.6834,-.5331,-1.6558;1.7021,.4256,-1.4473;1.8105,-.9653,-.7876;-.9872,-1.0346,-1.8192;-1.228,-1.4908,-2.6346;-.0134,-.8648,-1.8674; 0.9221893 0.8017645 0.7944882 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= 2.97D-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 -611.845232930698 -611.845232931 1 6.097357941600e+02 -2.442270806695e+03 7.230926779808e+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. PT66S Thu May 4 16:42:27 2023 -19.12859 -19.12856 -19.12760 -19.12487 -19.12061 -19.11589 -19.11432 -19.11400 -1.02806 -1.01906 -1.01750 -1.01249 -1.00622 -0.99965 -0.99870 -0.99016 -0.54316 -0.54216 -0.53831 -0.53056 -0.52889 -0.52230 -0.52148 -0.51946 -0.44389 -0.42239 -0.41685 -0.40417 -0.39783 -0.38841 -0.38572 -0.36683 -0.33127 -0.32785 -0.32706 -0.32182 -0.32032 -0.31820 -0.31781 -0.31501 0.00662 0.04363 0.05092 0.05213 0.07886 0.09361 0.09550 0.10607 0.11014 0.11782 0.13579 0.14340 0.14909 0.15102 0.15632 0.16097 0.16470 0.17996 0.18966 0.19352 0.19885 0.20358 0.21218 0.21938 0.22630 0.23465 0.23976 0.24137 0.25849 0.26008 0.26793 0.27200 0.27413 0.27510 0.28678 0.28943 0.29580 0.29789 0.30626 0.34729 0.35646 0.37152 0.39045 0.42625 0.45304 0.46257 0.48551 0.48889 0.52239 0.52489 0.53277 0.53697 0.54444 0.56666 0.57308 0.57837 0.58866 0.59943 0.62023 0.62929 0.64279 0.65555 0.66507 0.67634 0.93174 0.94361 0.94749 0.97041 0.97714 0.98641 1.00026 1.01580 1.01928 1.03047 1.04387 1.04937 1.05236 1.05857 1.06531 1.07412 1.07432 1.08244 1.09184 1.10276 1.11119 1.12082 1.13485 1.16387 1.22272 1.23092 1.23935 1.26845 1.28196 1.29071 1.29421 1.31006 1.32236 1.33191 1.34388 1.36800 1.38406 1.39949 1.40315 1.41997 1.43717 1.45732 1.47857 1.49722 1.50161 1.52190 1.54101 1.56641 1.56981 1.59361 1.60481 1.62440 1.63729 1.66188 1.66554 1.69044 1.70567 1.74410 1.75143 1.77495 1.79574 1.82647 1.83389 1.85075 2.02692 2.04123 2.04877 2.05225 2.05726 2.17989 2.20994 2.24254 2.29811 2.31101 2.34324 2.35411 2.36929 2.39549 2.40488 2.45580 2.52157 2.53667 2.55345 2.58816 2.59500 2.67254 2.68387 2.69279 2.72099 2.72572 2.76550 2.77274 2.78502 2.82504 2.84036 2.85486 3.07332 3.07520 3.08051 3.09029 3.10832 3.10879 3.11133 3.11838 3.12329 3.14992 3.15571 3.16087 3.16408 3.16839 3.18415 3.20528 3.29548 3.30427 3.32119 3.32177 3.33274 3.35752 3.36801 3.39641 3.68035 3.69458 3.70490 3.71679 3.72674 3.72929 3.74877 3.75672 3.89297 3.91760 3.92276 3.92915 3.93412 3.93712 3.94640 3.95960 4.99357 5.00914 5.01514 5.01877 5.02609 5.03448 5.03818 5.07008 5.36831 5.40464 5.41518 5.43994 5.45012 5.46616 5.47162 5.50792 5.65030 5.65568 5.66807 5.67288 5.68140 5.70428 5.71463 5.76263 49.87430 49.89558 49.91725 49.92368 49.92690 49.93511 49.93791 49.97169 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 -0.767181 0.409276 0.354215 0.402251 0.400385 -0.726824 0.325236 -0.706721 0.357242 0.406886 0.365196 -0.779867 0.359140 -0.749373 0.367246 -0.759604 0.331204 0.402770 -0.748699 0.392209 0.374129 -0.779622 0.349392 0.421114 -0.00000 -3.4948 -1.8753 0.2835 3.9763 -37.2816 -58.2609 -52.9680 -4.7977 4.4946 3.5177 12.2219 -8.7574 -3.4645 -4.7977 4.4946 3.5177 -40.0945 -9.9732 -7.4379 29.0744 24.1709 5.4113 -40.2599 -17.7783 -0.1791 -37.9448 -627.9351 -693.3797 -615.7504 -29.3760 37.8464 -20.5108 17.3159 11.0959 29.9392 -188.4094 -220.6219 -211.4960 -21.9167 17.3908 -20.4424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-210 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8452329 RMSD=1.987e-09 Dipole=1.5134684,-0.2726756,-0.2869838 Quadrupole=6.5517438,-2.3701211,-4.1816227,5.5605882,5.4148742,-1.8087396 PG=C01 [X(H16O8)] 0 1.2668948683 1.5993311985 -1.3159268873 0 1.5644118337 1.6591927821 -0.3772945308 0 1.7609995725 2.26972616 -1.8030750165 0 -0.2568371196 -1.560027483 -1.5185726208 0 -0.5396894872 1.431210371 -1.3623025501 0 1.9264029082 1.4535026857 1.3359454174 0 2.8713396684 1.5572110982 1.5028024427 0 1.4702491172 -1.2171818023 -1.3585221315 0 1.4731630129 -0.248428619 -1.4901102225 0 1.7486260118 0.4942925481 1.4563783794 0 1.5375918781 -1.3169116814 -0.3874135701 0 -1.2407932049 -1.6002295856 -1.4467384644 0 -1.5388430939 -2.2439375106 -2.1005492231 0 -1.494757367 1.2169380603 -1.3211638622 0 -1.524902859 0.2494446467 -1.4545090063 0 -2.0539987734 1.2757490389 1.3712575778 0 -2.9926231898 1.4656444722 1.4891659105 0 -1.8972222318 1.335030985 0.3990301189 0 -1.4037993498 -1.4421682606 1.3557122641 0 -1.6858344255 -0.5073432794 1.453222559 0 -1.4565572734 -1.604692978 0.3927258674 0 1.3091718419 -1.2372957035 1.4473899366 0 1.7034334004 -1.8398516835 2.0896567165 0 0.3288393614 -1.3569474673 1.5124387317 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:1.2669,1.5993,-1.3159;1.5644,1.6592,-.3773;1.761,2.2697,-1.8031;-.2568,-1.56,-1.5186;-.5397,1.4312,-1.3623;1.9264,1.4535,1.3359;2.8713,1.5572,1.5028;1.4702,-1.2172,-1.3585;1.4732,-.2484,-1.4901;1.7486,.4943,1.4564;1.5376,-1.3169,-.3874;-1.2408,-1.6002,-1.4467;-1.5388,-2.2439,-2.1005;-1.4948,1.2169,-1.3212;-1.5249,.2494,-1.4545;-2.054,1.2757,1.3713;-2.9926,1.4656,1.4892;-1.8972,1.335,.399;-1.4038,-1.4422,1.3557;-1.6858,-.5073,1.4532;-1.4566,-1.6047,.3927;1.3092,-1.2373,1.4474;1.7034,-1.8399,2.0897;.3288,-1.3569,1.5124; 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 CONF22 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 40 497.6099335654 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) -0.0220914749 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986474 0.000000 0.964822 1.563409 0.000000 3.513456 3.870768 4.338159 0.000000 1.814983 2.334408 2.488083 3.008643 0.000000 2.736539 1.763104 3.247619 4.690008 3.655496 0.000000 3.243648 2.291992 3.559404 5.350829 4.456436 0.965144 0.000000 2.824166 3.040593 3.527136 1.768046 3.324733 3.821098 4.224629 0.000000 1.867379 2.210363 2.553801 2.171175 2.624709 3.329953 3.764672 0.977654 0.000000 3.023053 2.180203 3.711651 4.134301 3.749555 0.982951 1.546750 3.306101 3.051116 0.000000 3.072440 2.976243 3.862380 2.135088 3.580179 3.285778 3.689496 0.978536 1.536798 2.593177 0.000000 4.067284 4.431334 4.910631 0.987394 3.112604 5.205741 5.964802 2.739390 3.032294 4.663876 2.986949 0.000000 4.822708 5.275815 5.599162 1.565238 3.879437 6.122784 6.847086 3.264884 3.664270 5.563910 3.641245 0.964708 0.000000 2.788006 3.231872 3.455511 3.046794 0.979673 4.338263 5.210890 3.836352 3.314271 4.330877 4.060471 2.831378 3.547823 0.000000 3.104116 3.562534 3.873008 2.210494 1.541336 4.598685 5.457370 3.336337 3.039333 4.387392 3.601533 1.871383 2.575756 0.977104 0.000000 4.284157 4.036999 5.061481 4.429733 3.128842 3.984525 4.935128 5.107516 4.790763 3.883024 4.765956 4.107756 4.970616 2.750517 3.052573 0.000000 5.101952 4.928256 5.838007 5.068107 3.761508 4.921427 5.864694 5.934991 5.635369 4.839839 5.637998 4.592170 5.362884 3.194278 3.506931 0.964872 0.000000 3.608680 3.562397 4.370985 3.840498 2.225857 3.938522 4.899680 4.576313 4.175607 3.888063 4.410129 3.528954 4.380108 1.770591 2.180075 0.986570 1.550922 0.000000 4.849844 4.629474 5.811372 3.096922 4.048530 4.413111 5.224435 3.959525 4.219080 3.701054 3.421397 2.811634 3.550608 3.774226 3.282311 2.794651 3.316255 2.978513 0.000000 4.563428 4.313789 5.495112 3.461466 3.605388 4.111804 5.003267 4.286099 4.325449 3.577541 3.799187 3.130852 3.958113 3.272136 3.008908 1.822548 2.366785 2.133155 0.981300 0.000000 4.538993 4.513550 5.494118 2.257075 3.624566 4.656892 5.473628 3.432671 3.737350 3.976216 3.107469 1.852081 2.575233 3.301587 2.618162 3.100227 3.603977 2.972575 0.978029 1.543178 0.000000 3.960323 3.432822 4.803007 3.369492 4.293435 2.762931 3.201985 2.810604 3.103814 1.786505 1.850681 3.874277 4.659655 4.642216 4.320115 4.199060 5.080657 4.242274 2.722240 3.082682 2.982709 0.000000 4.859686 4.283513 5.660857 4.115857 5.258086 3.385850 3.639840 3.511699 3.924332 2.418949 2.537094 4.607817 5.313517 5.586241 5.229572 4.933697 5.774066 5.089481 3.217409 3.696994 3.594498 0.964895 0.000000 4.197521 3.767603 5.118249 3.093750 4.097841 3.237590 3.867392 3.092696 3.399057 2.333672 2.252138 3.358521 4.162772 4.240247 3.849628 3.553722 4.358862 3.666303 1.741799 2.187292 2.121975 0.989747 1.567127 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:-1.6095,.7142,1.6792;-1.9442,.9803,.7902;-2.2478,1.0455,2.3224;.7085,-1.8321,.9811;.1768,1.0237,1.7644;-2.2964,1.2261,-.9198;-3.2399,1.1227,-1.0951;-1.0518,-1.9259,.8456;-1.3088,-1.0823,1.2675;-1.8732,.434,-1.3193;-1.1232,-1.7347,-.1115;1.6644,-1.5866,.951;2.1457,-2.298,1.3903;1.1524,1.093,1.7085;1.4444,.1759,1.5401;1.5833,2.1266,-.8037;2.4325,2.5846,-.8094;1.4497,1.8389,.1304;1.6834,-.5331,-1.6558;1.7021,.4256,-1.4473;1.8105,-.9653,-.7876;-.9872,-1.0346,-1.8192;-1.228,-1.4908,-2.6346;-.0134,-.8648,-1.8674; 0.9221893 0.8017645 0.7944882 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= 2.97D-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 -611.845232930698 -611.845232931 1 6.097357941600e+02 -2.442270806695e+03 7.230926779808e+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 7.8722 157.50 0.0178 0.000 40 41 0.68436 -611.555935868 2 Singlet-A 7.9346 156.26 0.0342 0.000 38 41 0.63781 39 41 0.23596 3 Singlet-A 7.9460 156.03 0.0438 0.000 37 41 0.15918 38 41 -0.24033 39 41 0.62151 4 Singlet-A 7.9876 155.22 0.0244 0.000 36 41 0.64807 36 42 -0.15294 37 41 -0.16209 5 Singlet-A 8.0318 154.37 0.0627 0.000 36 41 0.16625 37 41 0.63074 37 42 0.10643 37 44 -0.11758 39 41 -0.17065 6 Singlet-A 8.1505 152.12 0.0385 0.000 33 43 -0.11137 34 41 0.64061 35 41 0.21132 7 Singlet-A 8.1785 151.60 0.1197 0.000 34 41 -0.20887 35 41 0.63102 35 42 0.14837 8 Singlet-A 8.2818 149.71 0.1870 0.000 33 41 0.67381 33 42 -0.10392 34 43 -0.11398 9 Singlet-A 8.9120 139.12 0.0394 0.000 37 41 0.15181 37 42 -0.28101 37 44 0.34372 40 42 0.37718 40 44 -0.27658 10 Singlet-A 9.0036 137.71 0.0055 0.000 35 44 -0.10419 37 42 0.27919 37 44 -0.14511 38 42 -0.16624 39 42 0.28757 40 42 0.48231 11 Singlet-A 9.0325 137.26 0.0170 0.000 35 42 -0.11559 36 41 0.15835 36 42 0.43622 36 45 -0.11396 37 42 -0.16013 38 42 -0.22228 39 42 0.29366 40 42 -0.15087 12 Singlet-A 9.0578 136.88 0.0185 0.000 32 41 -0.14920 36 42 -0.22784 37 42 -0.14575 37 44 0.11521 38 42 0.32638 38 43 -0.11306 39 42 0.43592 39 44 0.10036 13 Singlet-A 9.0780 136.58 0.0125 0.000 35 42 0.18440 35 44 0.11660 36 42 0.36570 38 42 0.43431 38 44 0.12561 40 42 0.21015 14 Singlet-A 9.1515 135.48 0.0504 0.000 35 41 -0.13489 35 42 0.41814 35 44 0.22934 35 45 0.11294 37 42 -0.14197 38 42 -0.22215 38 43 -0.11039 39 42 0.18873 39 44 -0.24813 15 Singlet-A 9.1623 135.32 0.0167 0.000 32 41 0.15769 33 42 0.14700 34 43 0.13530 36 43 -0.16220 38 43 0.25305 38 44 0.20756 39 42 0.18447 40 42 -0.10963 40 43 0.31924 40 44 -0.27273 16 Singlet-A 9.1672 135.25 0.0125 0.000 33 42 0.14868 34 42 -0.23179 34 43 0.11907 36 43 -0.17603 37 42 -0.14730 37 44 0.11154 38 43 0.28149 40 43 -0.20640 40 44 0.38759 17 Singlet-A 9.1980 134.79 0.0140 0.000 32 41 -0.10194 33 43 0.15038 34 42 0.15637 36 43 0.25795 37 42 -0.11031 38 43 0.17387 39 44 -0.11263 40 43 0.42241 40 44 0.27051 18 Singlet-A 9.2133 134.57 0.0290 0.000 33 43 0.15320 34 42 0.13257 34 43 0.16962 36 43 0.26415 37 43 -0.12313 38 43 0.22443 39 43 0.31865 40 43 -0.31268 40 44 -0.16724 19 Singlet-A 9.2402 134.18 0.0080 0.000 32 41 -0.33762 33 43 -0.10908 34 42 -0.22664 39 42 -0.12367 39 43 0.46519 20 Singlet-A 9.2560 133.95 0.0112 0.000 32 41 -0.27608 34 42 -0.16215 35 42 0.12333 36 43 0.11750 37 44 -0.19407 38 44 -0.22929 39 43 -0.12709 39 44 0.45431 40 44 -0.10269 PT2881.200S Thu May 4 16:48:28 2023 -19.12859 -19.12856 -19.12760 -19.12487 -19.12061 -19.11589 -19.11432 -19.11400 -1.02806 -1.01906 -1.01750 -1.01249 -1.00622 -0.99965 -0.99870 -0.99016 -0.54316 -0.54216 -0.53831 -0.53056 -0.52889 -0.52230 -0.52148 -0.51946 -0.44389 -0.42239 -0.41685 -0.40417 -0.39783 -0.38841 -0.38572 -0.36683 -0.33127 -0.32785 -0.32706 -0.32182 -0.32032 -0.31820 -0.31781 -0.31501 0.00662 0.04363 0.05092 0.05213 0.07886 0.09361 0.09550 0.10607 0.11014 0.11782 0.13579 0.14340 0.14909 0.15102 0.15632 0.16097 0.16470 0.17996 0.18966 0.19352 0.19885 0.20358 0.21218 0.21938 0.22630 0.23465 0.23976 0.24137 0.25849 0.26008 0.26793 0.27200 0.27413 0.27510 0.28678 0.28943 0.29580 0.29789 0.30626 0.34729 0.35646 0.37152 0.39045 0.42625 0.45304 0.46257 0.48551 0.48889 0.52239 0.52489 0.53277 0.53697 0.54444 0.56666 0.57308 0.57837 0.58866 0.59943 0.62023 0.62929 0.64279 0.65555 0.66507 0.67634 0.93174 0.94361 0.94749 0.97041 0.97714 0.98641 1.00026 1.01580 1.01928 1.03047 1.04387 1.04937 1.05236 1.05857 1.06531 1.07412 1.07432 1.08244 1.09184 1.10276 1.11119 1.12082 1.13485 1.16387 1.22272 1.23092 1.23935 1.26845 1.28196 1.29071 1.29421 1.31006 1.32236 1.33191 1.34388 1.36800 1.38406 1.39949 1.40315 1.41997 1.43717 1.45732 1.47857 1.49722 1.50161 1.52190 1.54101 1.56641 1.56981 1.59361 1.60481 1.62440 1.63729 1.66188 1.66554 1.69044 1.70567 1.74410 1.75143 1.77495 1.79574 1.82647 1.83389 1.85075 2.02692 2.04123 2.04877 2.05225 2.05726 2.17989 2.20994 2.24254 2.29811 2.31101 2.34324 2.35411 2.36929 2.39549 2.40488 2.45580 2.52157 2.53667 2.55345 2.58816 2.59500 2.67254 2.68387 2.69279 2.72099 2.72572 2.76550 2.77274 2.78502 2.82504 2.84036 2.85486 3.07332 3.07520 3.08051 3.09029 3.10832 3.10879 3.11133 3.11838 3.12329 3.14992 3.15571 3.16087 3.16408 3.16839 3.18415 3.20528 3.29548 3.30427 3.32119 3.32177 3.33274 3.35752 3.36801 3.39641 3.68035 3.69458 3.70490 3.71679 3.72674 3.72929 3.74877 3.75672 3.89297 3.91760 3.92276 3.92915 3.93412 3.93712 3.94640 3.95960 4.99357 5.00914 5.01514 5.01877 5.02609 5.03448 5.03818 5.07008 5.36831 5.40464 5.41518 5.43994 5.45012 5.46616 5.47162 5.50792 5.65030 5.65568 5.66807 5.67288 5.68140 5.70428 5.71463 5.76263 49.87430 49.89558 49.91725 49.92368 49.92690 49.93511 49.93791 49.97169 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 -0.767181 0.409276 0.354215 0.402251 0.400385 -0.726824 0.325236 -0.706721 0.357242 0.406886 0.365196 -0.779867 0.359140 -0.749373 0.367246 -0.759604 0.331204 0.402770 -0.748699 0.392209 0.374129 -0.779622 0.349392 0.421114 -0.00000 -3.4948 -1.8753 0.2835 3.9763 -37.2816 -58.2609 -52.9680 -4.7977 4.4946 3.5177 12.2219 -8.7574 -3.4645 -4.7977 4.4946 3.5177 -40.0945 -9.9732 -7.4379 29.0744 24.1709 5.4113 -40.2599 -17.7783 -0.1791 -37.9448 -627.9351 -693.3797 -615.7504 -29.3760 37.8464 -20.5108 17.3159 11.0959 29.9392 -188.4094 -220.6219 -211.4960 -21.9167 17.3908 -20.4424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-210 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8452329 RMSD=1.987e-09 PG=C01 [X(H16O8)] 0 1.2668948683 1.5993311985 -1.3159268873 0 1.5644118337 1.6591927821 -0.3772945308 0 1.7609995725 2.26972616 -1.8030750165 0 -0.2568371196 -1.560027483 -1.5185726208 0 -0.5396894872 1.431210371 -1.3623025501 0 1.9264029082 1.4535026857 1.3359454174 0 2.8713396684 1.5572110982 1.5028024427 0 1.4702491172 -1.2171818023 -1.3585221315 0 1.4731630129 -0.248428619 -1.4901102225 0 1.7486260118 0.4942925481 1.4563783794 0 1.5375918781 -1.3169116814 -0.3874135701 0 -1.2407932049 -1.6002295856 -1.4467384644 0 -1.5388430939 -2.2439375106 -2.1005492231 0 -1.494757367 1.2169380603 -1.3211638622 0 -1.524902859 0.2494446467 -1.4545090063 0 -2.0539987734 1.2757490389 1.3712575778 0 -2.9926231898 1.4656444722 1.4891659105 0 -1.8972222318 1.335030985 0.3990301189 0 -1.4037993498 -1.4421682606 1.3557122641 0 -1.6858344255 -0.5073432794 1.453222559 0 -1.4565572734 -1.604692978 0.3927258674 0 1.3091718419 -1.2372957035 1.4473899366 0 1.7034334004 -1.8398516835 2.0896567165 0 0.3288393614 -1.3569474673 1.5124387317 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:1.2669,1.5993,-1.3159;1.5644,1.6592,-.3773;1.761,2.2697,-1.8031;-.2568,-1.56,-1.5186;-.5397,1.4312,-1.3623;1.9264,1.4535,1.3359;2.8713,1.5572,1.5028;1.4702,-1.2172,-1.3585;1.4732,-.2484,-1.4901;1.7486,.4943,1.4564;1.5376,-1.3169,-.3874;-1.2408,-1.6002,-1.4467;-1.5388,-2.2439,-2.1005;-1.4948,1.2169,-1.3212;-1.5249,.2494,-1.4545;-2.054,1.2757,1.3713;-2.9926,1.4656,1.4892;-1.8972,1.335,.399;-1.4038,-1.4422,1.3557;-1.6858,-.5073,1.4532;-1.4566,-1.6047,.3927;1.3092,-1.2373,1.4474;1.7034,-1.8399,2.0897;.3288,-1.3569,1.5124; 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 CONF22 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 40 497.6099335654 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) -0.0220914749 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986474 0.000000 0.964822 1.563409 0.000000 3.513456 3.870768 4.338159 0.000000 1.814983 2.334408 2.488083 3.008643 0.000000 2.736539 1.763104 3.247619 4.690008 3.655496 0.000000 3.243648 2.291992 3.559404 5.350829 4.456436 0.965144 0.000000 2.824166 3.040593 3.527136 1.768046 3.324733 3.821098 4.224629 0.000000 1.867379 2.210363 2.553801 2.171175 2.624709 3.329953 3.764672 0.977654 0.000000 3.023053 2.180203 3.711651 4.134301 3.749555 0.982951 1.546750 3.306101 3.051116 0.000000 3.072440 2.976243 3.862380 2.135088 3.580179 3.285778 3.689496 0.978536 1.536798 2.593177 0.000000 4.067284 4.431334 4.910631 0.987394 3.112604 5.205741 5.964802 2.739390 3.032294 4.663876 2.986949 0.000000 4.822708 5.275815 5.599162 1.565238 3.879437 6.122784 6.847086 3.264884 3.664270 5.563910 3.641245 0.964708 0.000000 2.788006 3.231872 3.455511 3.046794 0.979673 4.338263 5.210890 3.836352 3.314271 4.330877 4.060471 2.831378 3.547823 0.000000 3.104116 3.562534 3.873008 2.210494 1.541336 4.598685 5.457370 3.336337 3.039333 4.387392 3.601533 1.871383 2.575756 0.977104 0.000000 4.284157 4.036999 5.061481 4.429733 3.128842 3.984525 4.935128 5.107516 4.790763 3.883024 4.765956 4.107756 4.970616 2.750517 3.052573 0.000000 5.101952 4.928256 5.838007 5.068107 3.761508 4.921427 5.864694 5.934991 5.635369 4.839839 5.637998 4.592170 5.362884 3.194278 3.506931 0.964872 0.000000 3.608680 3.562397 4.370985 3.840498 2.225857 3.938522 4.899680 4.576313 4.175607 3.888063 4.410129 3.528954 4.380108 1.770591 2.180075 0.986570 1.550922 0.000000 4.849844 4.629474 5.811372 3.096922 4.048530 4.413111 5.224435 3.959525 4.219080 3.701054 3.421397 2.811634 3.550608 3.774226 3.282311 2.794651 3.316255 2.978513 0.000000 4.563428 4.313789 5.495112 3.461466 3.605388 4.111804 5.003267 4.286099 4.325449 3.577541 3.799187 3.130852 3.958113 3.272136 3.008908 1.822548 2.366785 2.133155 0.981300 0.000000 4.538993 4.513550 5.494118 2.257075 3.624566 4.656892 5.473628 3.432671 3.737350 3.976216 3.107469 1.852081 2.575233 3.301587 2.618162 3.100227 3.603977 2.972575 0.978029 1.543178 0.000000 3.960323 3.432822 4.803007 3.369492 4.293435 2.762931 3.201985 2.810604 3.103814 1.786505 1.850681 3.874277 4.659655 4.642216 4.320115 4.199060 5.080657 4.242274 2.722240 3.082682 2.982709 0.000000 4.859686 4.283513 5.660857 4.115857 5.258086 3.385850 3.639840 3.511699 3.924332 2.418949 2.537094 4.607817 5.313517 5.586241 5.229572 4.933697 5.774066 5.089481 3.217409 3.696994 3.594498 0.964895 0.000000 4.197521 3.767603 5.118249 3.093750 4.097841 3.237590 3.867392 3.092696 3.399057 2.333672 2.252138 3.358521 4.162772 4.240247 3.849628 3.553722 4.358862 3.666303 1.741799 2.187292 2.121975 0.989747 1.567127 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:-1.6095,.7142,1.6792;-1.9442,.9803,.7902;-2.2478,1.0455,2.3224;.7085,-1.8321,.9811;.1768,1.0237,1.7644;-2.2964,1.2261,-.9198;-3.2399,1.1227,-1.0951;-1.0518,-1.9259,.8456;-1.3088,-1.0823,1.2675;-1.8732,.434,-1.3193;-1.1232,-1.7347,-.1115;1.6644,-1.5866,.951;2.1457,-2.298,1.3903;1.1524,1.093,1.7085;1.4444,.1759,1.5401;1.5833,2.1266,-.8037;2.4325,2.5846,-.8094;1.4497,1.8389,.1304;1.6834,-.5331,-1.6558;1.7021,.4256,-1.4473;1.8105,-.9653,-.7876;-.9872,-1.0346,-1.8192;-1.228,-1.4908,-2.6346;-.0134,-.8648,-1.8674; 0.9221893 0.8017645 0.7944882 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= 1.90D-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= 504 504 504 504 504 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.851555617864 -611.866627472769 -0.015071854905 -611.866693231951 -0.000065759182 -611.866704995164 -0.000011763213 -611.866711559770 -0.000006564607 -611.866711611341 -0.000000051570 -611.866711623432 -0.000000012091 -611.866711623721 -0.000000000289 -611.866711624 8 6.096828659293e+02 -2.442410752732e+03 7.232640735552e+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. PT913.400S Thu May 4 16:50:23 2023 -19.12829 -19.12826 -19.12726 -19.12471 -19.12032 -19.11587 -19.11421 -19.11397 -1.02714 -1.01810 -1.01662 -1.01140 -1.00523 -0.99861 -0.99768 -0.98911 -0.54213 -0.54109 -0.53725 -0.52945 -0.52775 -0.52132 -0.52049 -0.51839 -0.44398 -0.42251 -0.41688 -0.40433 -0.39805 -0.38858 -0.38590 -0.36710 -0.33158 -0.32812 -0.32732 -0.32207 -0.32060 -0.31843 -0.31805 -0.31525 0.00551 0.04173 0.04888 0.05041 0.07687 0.09205 0.09384 0.10538 0.10958 0.11671 0.13438 0.14185 0.14755 0.14892 0.15466 0.15950 0.16298 0.17891 0.18751 0.19142 0.19718 0.20073 0.20760 0.21581 0.22247 0.23178 0.23599 0.23742 0.25536 0.25602 0.26561 0.26834 0.27109 0.27292 0.28296 0.28487 0.29059 0.29497 0.29986 0.33525 0.34481 0.35974 0.37938 0.38955 0.41925 0.44643 0.45290 0.47028 0.48924 0.49841 0.50137 0.50908 0.51246 0.51873 0.53019 0.53701 0.54559 0.54729 0.56402 0.57225 0.57658 0.58694 0.59630 0.60111 0.60553 0.64465 0.64909 0.66466 0.67855 0.68429 0.68752 0.69743 0.71103 0.72480 0.74644 0.76564 0.77713 0.78592 0.79956 0.80367 0.81380 0.83866 0.84302 0.84667 0.85558 0.86308 0.86740 0.88271 0.88713 0.89478 0.90015 0.91541 0.91789 0.92774 0.93787 0.94460 0.96039 0.96523 0.97091 0.98272 0.98899 1.00408 1.00588 1.01345 1.01916 1.02913 1.04295 1.04323 1.05592 1.06944 1.07591 1.08300 1.08788 1.09827 1.10394 1.11902 1.12571 1.14204 1.15322 1.16682 1.17887 1.18911 1.19456 1.20060 1.20920 1.22363 1.22882 1.24182 1.26256 1.26618 1.27651 1.27999 1.28583 1.30820 1.32210 1.33580 1.34466 1.37429 1.37976 1.39039 1.40382 1.40916 1.42652 1.43527 1.45958 1.47406 1.47688 1.49364 1.51356 1.52929 1.53585 1.54911 1.56034 1.57989 1.58834 1.59038 1.60093 1.61186 1.64370 1.68791 1.71347 1.71745 1.74072 1.76265 1.78082 1.81816 1.85399 1.86579 1.90907 1.98036 2.00724 2.04861 2.09258 2.09926 2.13314 2.14838 2.19069 2.20687 2.22927 2.24131 2.30072 2.31252 2.32627 2.34063 2.70565 2.71622 2.72347 2.72663 2.73792 2.74972 2.75526 2.77807 2.80634 2.85175 2.86791 2.87285 2.88557 2.95937 2.99095 3.03681 3.06040 3.10753 3.13473 3.15828 3.17706 3.19369 3.20305 3.22734 3.23141 3.24594 3.26587 3.27944 3.29362 3.30428 3.31962 3.33809 3.36026 3.36683 3.37813 3.39995 3.40639 3.41273 3.42561 3.44170 3.45055 3.45528 3.46719 3.48796 3.48922 3.49458 3.50698 3.51121 3.52094 3.53873 3.54334 3.55108 3.58413 3.59244 3.60597 3.63007 3.78655 3.80565 3.82650 3.85638 3.88156 3.92953 3.96131 3.96872 4.02073 4.02381 4.04245 4.05165 4.05915 4.10399 4.13664 4.14918 4.15682 4.16257 4.18999 4.19554 4.20800 4.22620 4.25264 4.27946 4.31619 4.33137 4.34089 4.35524 4.36529 4.37876 4.40721 4.41986 4.63493 4.64203 4.64409 4.65027 4.65811 4.73793 4.75481 4.78021 4.83870 4.84686 4.85951 4.86367 4.88198 4.88645 4.90261 4.91085 5.02790 5.03217 5.03797 5.04271 5.05138 5.13900 5.15922 5.16975 5.18256 5.19445 5.20452 5.20915 5.22392 5.24799 5.25946 5.26602 5.27924 5.28964 5.29465 5.30807 5.32268 5.32902 5.33648 5.35363 5.36826 5.38091 5.38673 5.38854 5.40388 5.41131 5.42152 5.43189 5.43636 5.45039 5.46640 5.47658 5.47907 5.51860 5.53634 5.54302 5.55436 5.56778 5.58515 5.59000 5.59560 5.60203 5.60830 5.61437 5.63774 5.64806 5.67585 5.69663 5.72047 5.75225 5.75881 5.77009 5.77793 5.80397 5.82545 5.85560 5.87425 5.88765 5.91790 5.94344 6.93506 6.94763 6.95395 6.97056 6.98680 6.99864 7.00969 7.01583 7.02185 7.03248 7.05432 7.06451 7.08685 7.11311 7.11414 7.18482 14.35981 14.36253 14.37130 14.37406 14.37906 14.38290 14.38736 14.39414 14.39858 14.40186 14.40449 14.41148 14.41895 14.43062 14.44387 14.45096 14.46526 14.47161 14.47380 14.47952 14.48668 14.49744 14.51432 14.51659 14.66348 14.66929 14.67407 14.67937 14.68346 14.69319 14.70057 14.70946 15.05457 15.06320 15.06623 15.06817 15.07534 15.08272 15.08657 15.09084 50.00596 50.01234 50.02564 50.03251 50.05186 50.05919 50.08801 50.10007 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 -0.743552 0.455421 0.307527 0.445291 0.436982 -0.780113 0.297656 -0.790922 0.382137 0.473259 0.399551 -0.749243 0.321281 -0.830963 0.387237 -0.798358 0.297265 0.483039 -0.830966 0.430877 0.393115 -0.783407 0.310585 0.486303 -0.00000 -3.3900 -1.7993 0.2427 3.8456 -37.3950 -57.4307 -52.3040 -4.7526 4.2965 3.3721 11.6482 -8.3875 -3.2608 -4.7526 4.2965 3.3721 -38.6267 -9.9596 -7.4571 28.0477 23.4278 5.4439 -38.9363 -17.2799 -0.2424 -36.9626 -629.9064 -687.1435 -611.4633 -30.1908 37.4528 -19.5457 14.7190 8.7572 31.0879 -186.9782 -218.2544 -208.4989 -21.3391 17.0961 -19.2524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-210 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8667116 RMSD=8.308e-09 Dipole=1.4666893,-0.2613181,-0.2639088 Quadrupole=6.1753408,-2.2095712,-3.9657695,5.4103242,5.2154781,-1.7350828 PG=C01 [X(H16O8)] 0 1.2668948683 1.5993311985 -1.3159268873 0 1.5644118337 1.6591927821 -0.3772945308 0 1.7609995725 2.26972616 -1.8030750165 0 -0.2568371196 -1.560027483 -1.5185726208 0 -0.5396894872 1.431210371 -1.3623025501 0 1.9264029082 1.4535026857 1.3359454174 0 2.8713396684 1.5572110982 1.5028024427 0 1.4702491172 -1.2171818023 -1.3585221315 0 1.4731630129 -0.248428619 -1.4901102225 0 1.7486260118 0.4942925481 1.4563783794 0 1.5375918781 -1.3169116814 -0.3874135701 0 -1.2407932049 -1.6002295856 -1.4467384644 0 -1.5388430939 -2.2439375106 -2.1005492231 0 -1.494757367 1.2169380603 -1.3211638622 0 -1.524902859 0.2494446467 -1.4545090063 0 -2.0539987734 1.2757490389 1.3712575778 0 -2.9926231898 1.4656444722 1.4891659105 0 -1.8972222318 1.335030985 0.3990301189 0 -1.4037993498 -1.4421682606 1.3557122641 0 -1.6858344255 -0.5073432794 1.453222559 0 -1.4565572734 -1.604692978 0.3927258674 0 1.3091718419 -1.2372957035 1.4473899366 0 1.7034334004 -1.8398516835 2.0896567165 0 0.3288393614 -1.3569474673 1.5124387317