Gaussian 16 GINC-CIBELES2-237 LAMSABHI Optimization 6Agua-solo CONF23 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4938,-1.5453,.0052;-.264,-1.0124,-.3577;.3338,-2.4518,-.2764;1.2224,1.1,-1.8579;-.8236,.7317,-1.2972;1.7918,-.7221,-.9063;-1.8891,.9529,1.7147;-1.2624,.3088,2.1089;-.1069,-.9407,2.6293;.6502,-.4445,2.9531;-2.7582,.6079,1.9371;.1609,-1.2413,1.7367;-1.4223,.0801,-.8768;-1.6482,.4654,-.0052;.4904,1.7246,-2.0538;.3377,1.6253,-2.9987;2.3977,-.149,-1.4196;2.9546,.2688,-.7562; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212910/Gau-19116.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212910/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #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 6Agua-solo CONF23 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 2 4 4 5 5 6 7 7 7 8 9 9 13 15 17 2 3 6 12 13 15 17 13 15 17 8 11 14 9 10 12 14 16 18 0.9949 0.9626 1.787 1.7893 1.6747 0.982 1.7701 0.9796 1.8124 0.9793 0.9814 0.9612 1.8038 1.7797 0.9614 0.9792 0.9795 0.9623 0.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 8 8 11 8 8 10 2 2 5 4 4 5 4 4 6 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 12 6 12 12 11 14 14 10 12 12 5 14 14 5 16 16 6 18 18 105.7309 96.9227 96.9013 113.9141 114.3393 123.4 104.4192 96.9062 104.1398 104.324 97.2682 104.4877 98.3005 98.0674 105.1415 96.2432 104.3873 103.7866 97.5847 104.4038 104.5309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 15 13 1 7 1 7 1 15 13 1 7 1 7 2 4 5 6 8 12 14 2 4 5 6 8 12 14 13 17 15 17 9 9 13 13 17 15 17 9 9 13 4 2 6 5 2 14 12 4 2 6 5 2 14 12 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.7041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2808 170.7488 170.7664 173.2513 170.3904 170.3478 186.7163 179.5825 178.2303 177.7548 180.9619 182.3308 178.9194 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 2 2 3 3 6 6 3 3 6 6 12 12 2 2 3 3 12 12 11 11 14 14 8 8 11 11 2 2 14 14 5 5 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 15 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 10 8 10 8 10 5 14 5 14 5 14 4 18 4 18 4 18 10 12 10 12 2 5 2 5 4 16 4 16 6 18 6 18 -11.3526 -116.4842 -120.9805 133.888 89.3023 -15.8293 -127.3916 126.549 -9.794 -115.8534 114.2547 8.1953 11.984 117.3672 121.5704 -133.0464 -88.7473 16.6359 -143.701 109.7916 110.9116 4.4041 -2.8784 -102.1444 -108.794 151.94 4.6853 110.3398 103.9186 -150.4268 -5.3659 -112.0012 -110.2349 143.1297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 288.8813135996 18 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= 204 RedAO= T EigKep= 2.69D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00199 0.00271 0.00306 0.00370 0.00399 0.00730 0.00959 0.01114 0.01310 0.01564 0.01634 0.01710 0.02836 0.04161 0.04310 0.04433 0.04807 0.05079 0.05254 0.05370 0.05802 0.06117 0.06301 0.06384 0.06602 0.06907 0.07119 0.07652 0.07916 0.08105 0.08219 0.08887 0.09097 0.10705 0.13695 0.43313 0.49067 0.49319 0.49918 0.49943 0.51488 0.51754 0.54938 0.55052 0.55144 0.55250 0.57530 -5.32060606e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.87234 1.82452 3.41034 3.41033 3.29472 1.85829 3.39903 1.85322 3.45610 1.85601 1.85827 1.82352 3.45585 3.39912 1.82391 1.85602 1.85323 1.82352 1.82391 1.85155 1.70550 1.70530 2.01601 2.01594 2.08278 1.83701 1.70781 1.94667 1.92400 1.73164 1.83693 1.72331 1.72331 1.84420 1.70745 1.83703 1.94678 1.73157 1.92403 1.83693 3.03498 2.99868 2.96932 2.95833 2.99825 2.95849 2.96925 3.29575 3.16862 3.12423 3.15727 3.11445 3.12593 3.12423 -0.19682 -2.15782 -2.12260 2.19959 1.57088 -0.39012 -2.21135 2.21062 -0.11612 -1.97734 1.97671 0.11549 0.19737 2.15836 2.12326 -2.19894 -1.57018 0.39081 -2.28399 2.09694 2.01424 0.11198 -0.06630 -1.81023 -1.96024 2.57901 0.06691 1.96074 1.81086 -2.57849 -0.11263 -2.01493 -2.09765 2.28324 -0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00003 0.00000 0.00026 0.00020 -0.00038 -0.00001 0.00026 -0.00002 0.00027 -0.00001 -0.00002 0.00000 0.00024 0.00035 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00013 0.00014 0.00026 0.00031 -0.00076 0.00002 -0.00001 0.00029 -0.00038 -0.00026 0.00001 0.00003 -0.00003 -0.00003 -0.00015 0.00004 0.00032 -0.00027 -0.00038 0.00001 -0.00006 0.00022 0.00001 0.00010 0.00005 0.00016 0.00004 -0.00005 0.00011 0.00005 0.00026 -0.00017 -0.00021 0.00027 0.00042 0.00088 0.00025 0.00072 0.00055 0.00102 -0.00025 -0.00022 0.00009 0.00012 -0.00065 -0.00063 -0.00003 -0.00049 0.00010 -0.00036 -0.00016 -0.00062 0.00000 0.00021 -0.00034 -0.00014 0.00026 0.00026 0.00014 0.00014 0.00012 0.00018 0.00010 0.00015 -0.00022 -0.00004 -0.00057 -0.00039 -0.00004 -0.00000 -0.00008 -0.00004 0.00023 0.00001 -0.00013 0.00001 -0.00005 0.00000 0.00002 0.00000 -0.00005 -0.00014 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00004 0.00002 0.00007 0.00007 -0.00014 0.00001 -0.00013 -0.00006 -0.00019 -0.00008 0.00001 -0.00003 -0.00003 -0.00007 -0.00004 -0.00002 -0.00007 -0.00003 -0.00019 0.00001 -0.00011 -0.00003 0.00012 0.00016 0.00020 0.00002 0.00006 0.00012 0.00007 -0.00002 0.00010 0.00028 -0.00016 0.00001 -0.00026 -0.00005 -0.00030 -0.00010 -0.00031 -0.00011 0.00000 0.00010 0.00007 0.00016 -0.00010 -0.00001 0.00004 -0.00014 0.00007 -0.00010 0.00003 -0.00014 0.00005 0.00007 0.00016 0.00018 0.00017 0.00022 0.00023 0.00028 -0.00003 -0.00007 -0.00006 -0.00010 -0.00002 0.00003 0.00007 0.00013 -0.00000 -0.00000 0.00018 0.00017 -0.00015 0.00000 0.00013 -0.00001 0.00022 -0.00001 -0.00000 0.00000 0.00019 0.00021 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00008 0.00016 0.00032 0.00037 -0.00090 0.00003 -0.00014 0.00023 -0.00057 -0.00034 0.00003 -0.00001 -0.00006 -0.00010 -0.00019 0.00003 0.00024 -0.00030 -0.00057 0.00002 -0.00017 0.00019 0.00013 0.00026 0.00025 0.00018 0.00010 0.00008 0.00017 0.00003 0.00036 0.00011 -0.00037 0.00028 0.00016 0.00083 -0.00005 0.00062 0.00024 0.00091 -0.00024 -0.00012 0.00015 0.00027 -0.00075 -0.00063 0.00001 -0.00063 0.00018 -0.00046 -0.00013 -0.00076 0.00005 0.00028 -0.00018 0.00004 0.00043 0.00047 0.00038 0.00042 0.00009 0.00011 0.00003 0.00005 -0.00025 -0.00001 -0.00050 -0.00026 1.87233 1.82452 3.41052 3.41050 3.29458 1.85829 3.39916 1.85321 3.45632 1.85600 1.85827 1.82353 3.45604 3.39933 1.82392 1.85601 1.85323 1.82352 1.82391 1.85157 1.70558 1.70545 2.01633 2.01632 2.08188 1.83704 1.70767 1.94690 1.92343 1.73131 1.83696 1.72330 1.72325 1.84411 1.70727 1.83705 1.94702 1.73128 1.92347 1.83696 3.03481 2.99887 2.96945 2.95859 2.99851 2.95867 2.96935 3.29583 3.16880 3.12426 3.15764 3.11457 3.12556 3.12450 -0.19666 -2.15699 -2.12265 2.20022 1.57112 -0.38921 -2.21159 2.21050 -0.11597 -1.97707 1.97596 0.11486 0.19738 2.15773 2.12343 -2.19940 -1.57031 0.39004 -2.28394 2.09722 2.01405 0.11202 -0.06587 -1.80976 -1.95986 2.57943 0.06700 1.96085 1.81090 -2.57844 -0.11288 -2.01494 -2.09815 2.28297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001678 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.587627e-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 1 1 1 1 2 4 4 5 5 6 7 7 7 8 9 9 13 15 17 2 3 6 12 13 15 17 13 15 17 8 11 14 9 10 12 14 16 18 0.9908 0.9655 1.8047 1.8047 1.7435 0.9834 1.7987 0.9807 1.8289 0.9822 0.9834 0.965 1.8288 1.7987 0.9652 0.9822 0.9807 0.965 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 8 8 11 8 8 10 2 2 5 4 4 5 4 4 6 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 12 6 12 12 11 14 14 10 12 12 5 14 14 5 16 16 6 18 18 106.0858 97.7179 97.7062 115.5087 115.5051 119.3347 105.2531 97.8505 111.5358 110.2371 99.2158 105.2483 98.7381 98.7384 105.665 97.83 105.2539 111.5423 99.2118 110.2391 105.2485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 15 13 1 7 1 7 1 15 13 1 7 1 2 4 5 6 8 12 14 2 4 5 6 8 12 13 17 15 17 9 9 13 13 17 15 17 9 9 4 2 6 5 2 14 12 4 2 6 5 2 14 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.8918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8117 170.1294 169.5001 171.7872 169.5088 170.1255 188.8328 181.5486 179.0053 180.8985 178.445 179.1024 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 2 2 3 3 6 6 3 3 6 6 12 12 2 2 3 3 12 12 11 11 14 14 8 8 11 11 2 2 14 14 5 5 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 8 10 8 10 8 10 5 14 5 14 5 14 4 18 4 18 4 18 10 12 10 12 2 5 2 5 4 16 4 16 6 18 6 -11.2772 -123.634 -121.6159 126.0273 90.0047 -22.3521 -126.7009 126.659 -6.6531 -113.2931 113.2573 6.6172 11.3086 123.665 121.6537 -125.9898 -89.9648 22.3917 -130.8632 120.1458 115.4072 6.4162 -3.7986 -103.7185 -112.3135 147.7666 3.8337 112.342 103.7548 -147.7369 -6.4532 -115.4468 -120.1866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0139100861 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4938,-1.5453,.0052;-.264,-1.0124,-.3576;.3338,-2.4518,-.2764;1.2224,1.1,-1.8579;-.8236,.7317,-1.2972;1.7918,-.7221,-.9063;-1.8891,.9529,1.7147;-1.2624,.3088,2.1089;-.1069,-.9407,2.6293;.6502,-.4445,2.9531;-2.7582,.6079,1.9371;.1609,-1.2413,1.7367;-1.4222,.0801,-.8768;-1.6482,.4654,-.0052;.4904,1.7246,-2.0538;.3377,1.6252,-2.9987;2.3977,-.149,-1.4196;2.9546,.2688,-.7562; 0.000000 0.994912 0.000000 0.962558 1.560657 0.000000 3.316544 2.987029 3.988197 0.000000 2.935444 2.058665 3.537854 2.153187 0.000000 1.786959 2.147474 2.348243 2.133067 3.017826 0.000000 3.852591 3.286119 4.527484 4.739935 3.202516 4.819259 0.000000 3.308724 2.970887 3.982225 4.747128 3.460167 4.413870 0.981356 0.000000 2.759106 2.991953 3.304657 5.105531 4.327635 4.019133 2.756578 1.779692 0.000000 3.150702 3.481311 3.815652 5.085170 4.649856 4.034318 3.151906 2.222179 0.961353 0.000000 4.352547 3.756675 4.880769 5.521715 3.770757 5.527838 0.961151 1.535132 3.147567 3.709083 0.000000 1.789298 2.149245 2.355369 4.419244 3.750591 3.148814 3.002963 2.137065 0.979186 1.534276 3.461378 0.000000 2.662912 1.674723 3.139184 2.999466 0.979644 3.312813 2.774176 2.998702 3.881388 4.386192 3.159346 3.329107 0.000000 2.937959 2.055352 3.537239 3.475042 1.555744 3.749201 1.803809 2.154645 3.360561 3.855143 2.241563 3.036440 0.979474 0.000000 3.864120 3.307134 4.541525 0.981965 1.812420 2.999468 4.523203 4.733304 5.421411 5.458890 5.265689 4.824192 2.783495 3.218107 0.000000 4.370357 3.780814 4.902350 1.536202 2.245485 3.464505 5.256180 5.511852 6.201311 6.309180 5.914539 5.538281 3.160290 3.775004 0.962320 0.000000 2.757601 2.992934 3.296856 1.770122 3.341779 0.979302 5.423576 5.104478 4.826327 4.718273 6.198686 4.019800 3.865078 4.329856 2.747730 3.144002 0.000000 3.150553 3.487030 3.807899 2.214733 3.844713 1.535065 5.480421 5.098306 4.721972 4.424727 6.324940 4.037285 4.382531 4.667824 3.142445 3.703580 0.961671 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0059,-1.3547,.8951;.0089,-.3717,1.0481;.0061,-1.7551,1.7704;-2.376,.4385,-.5576;-.7771,1.4433,.4768;-1.572,-1.438,.0606;2.2608,1.4217,-.5366;2.3711,.4468,-.5569;2.4125,-1.3295,-.4542;2.2048,-1.6242,-1.3453;2.9584,1.7293,.0487;1.5767,-1.4443,.0429;-.0037,1.303,1.0616;.7786,1.4509,.491;-2.2623,1.4139,-.5614;-2.9561,1.7377,.0216;-2.4137,-1.3264,-.4274;-2.2198,-1.6361,-1.3169; 1.9716323 1.1215821 0.8484349 -19.12770 -19.12437 -19.12431 -19.12203 -19.12164 -19.11303 -1.02959 -1.01996 -1.01292 -1.00932 -1.00547 -0.99177 -0.54172 -0.53595 -0.52925 -0.52883 -0.52570 -0.52407 -0.43666 -0.41763 -0.40956 -0.39776 -0.39319 -0.37535 -0.32819 -0.32490 -0.32444 -0.32369 -0.31980 -0.31662 0.01068 0.04451 0.05654 0.07303 0.08168 0.10383 0.11504 0.12024 0.12178 0.14121 0.15069 0.15838 0.16162 0.17197 0.17273 0.18179 0.19032 0.19668 0.20917 0.22578 0.23054 0.23308 0.24354 0.25719 0.26974 0.26983 0.28407 0.29020 0.29217 0.29694 0.34948 0.37378 0.39574 0.40567 0.43495 0.45747 0.49298 0.50587 0.50787 0.52872 0.53712 0.57279 0.59311 0.60893 0.61049 0.61869 0.63406 0.68470 0.91447 0.93801 0.94682 0.96373 0.96994 0.98928 0.99529 1.00598 1.00939 1.04000 1.04894 1.07433 1.07479 1.07783 1.10482 1.10805 1.12663 1.13584 1.17852 1.21349 1.25163 1.28761 1.28820 1.28960 1.29911 1.31690 1.32139 1.32933 1.38117 1.40166 1.40335 1.42020 1.45149 1.45493 1.47940 1.53199 1.54769 1.58787 1.60303 1.60878 1.62973 1.66616 1.74323 1.75082 1.75910 1.77748 1.79295 1.80244 2.01258 2.02308 2.02625 2.04190 2.05685 2.25951 2.26590 2.31537 2.33924 2.35237 2.45419 2.47602 2.60624 2.61473 2.61606 2.63192 2.65264 2.71192 2.72733 2.74740 2.76061 2.77987 2.78363 2.86801 3.06491 3.07604 3.08839 3.09669 3.09786 3.10622 3.11909 3.13678 3.13908 3.15389 3.18704 3.21333 3.28600 3.29610 3.30598 3.32197 3.34914 3.38544 3.65243 3.70049 3.71886 3.72080 3.72942 3.76478 3.89463 3.89771 3.91388 3.91822 3.94773 3.96783 5.00044 5.00768 5.01230 5.01610 5.04023 5.09699 5.34893 5.37903 5.41013 5.43518 5.45257 5.46851 5.65297 5.65557 5.66891 5.67739 5.69595 5.73841 49.88067 49.88400 49.89907 49.90729 49.91508 49.97250 1-A. 0.0244 -3.1947 0.5192 3.2368 -42.9890 -42.7473 -37.4310 0.1147 0.1413 4.9477 -1.9333 -1.6916 3.6248 0.1147 0.1413 4.9477 -0.1453 -11.6591 -2.2200 -0.5333 36.8584 9.9683 0.5089 -31.4845 3.6342 -0.2226 -941.2703 -496.7467 -145.8431 1.0507 2.0226 0.0825 14.8590 -0.6918 -2.9719 -238.2586 -173.8021 -97.6219 60.9437 0.9698 0.4531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5041,-1.586,-.0022;-.2596,-1.0784,-.3774;.3713,-2.5046,-.2683;1.2078,1.109,-1.9026;-.8725,.718,-1.3357;1.8249,-.71,-.8654;-1.9175,.9576,1.7153;-1.3057,.305,2.1238;-.1024,-.9336,2.6271;.6664,-.509,3.0274;-2.7948,.7206,2.0397;.1987,-1.2299,1.7404;-1.4643,.0682,-.9006;-1.6887,.4569,-.0286;.4592,1.7182,-2.0913;.3848,1.7386,-3.0531;2.4105,-.1302,-1.3997;3.0363,.2482,-.7698; 0.000000 0.990798 0.000000 0.965495 1.563320 0.000000 3.371875 3.043641 4.053196 0.000000 2.996969 2.126267 3.615459 2.191316 0.000000 1.804675 2.172278 2.385322 2.183011 3.088153 0.000000 3.909483 3.357599 4.600000 4.783233 3.233903 4.842158 0.000000 3.372156 3.043740 4.053202 4.814082 3.510889 4.445906 0.983353 0.000000 2.776111 3.012108 3.328006 5.138740 4.361735 3.995222 2.775343 1.798737 0.000000 3.219483 3.574147 3.864091 5.216876 4.786497 4.066509 3.247873 2.316908 0.965172 0.000000 4.513671 3.937844 5.074783 5.631471 3.884433 5.641673 0.964967 1.548363 3.214153 3.803607 0.000000 1.804671 2.172108 2.385276 4.445179 3.795254 3.115255 3.043626 2.183112 0.982166 1.547527 3.585399 0.000000 2.723638 1.743493 3.223132 3.037622 0.980681 3.380208 2.799882 3.037791 3.911901 4.505784 3.292622 3.380117 0.000000 2.997073 2.126274 3.615414 3.510921 1.562962 3.795687 1.828758 2.191482 3.391529 3.977234 2.360315 3.088116 0.980688 0.000000 3.909452 3.357776 4.600281 0.983363 1.828890 3.043699 4.551650 4.783168 5.441545 5.586069 5.352509 4.841525 2.800016 3.234065 0.000000 4.513894 3.938259 5.075416 1.548378 2.360517 3.585521 5.352456 5.631472 6.296274 6.488766 6.089639 5.641288 3.292833 3.884592 0.964966 0.000000 2.776091 3.012226 3.328058 1.798690 3.391495 0.982160 5.442291 5.139522 4.814065 4.773350 6.296794 3.995193 3.911900 4.362152 2.775345 3.214044 0.000000 3.219542 3.574437 3.864099 2.316887 3.977478 1.547523 5.587438 5.218151 4.773569 4.539689 6.489939 4.066663 4.506135 4.787368 3.247891 3.803398 0.965170 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0002,-1.3834,.9266;.0001,-.4075,1.0979;-.0001,-1.8073,1.7941;-2.4068,.4585,-.5516;-.7812,1.4792,.5054;-1.558,-1.4699,.0196;2.2762,1.4325,-.5474;2.4073,.4579,-.5516;2.4066,-1.3383,-.4561;2.2691,-1.7191,-1.3323;3.0452,1.7901,-.0871;1.5573,-1.4702,.0191;.0002,1.3359,1.0804;.7818,1.4791,.5057;-2.2754,1.433,-.5481;-3.0444,1.7912,-.0882;-2.4074,-1.3376,-.4554;-2.2705,-1.719,-1.3314; 1.9073003 1.1089883 0.8352502 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 2.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 9.60870713e-03 -1.25690980e+00 2.04276923e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000748249 0.000825049 0.000764990 0.000073863 -0.000410631 -0.000334687 -0.000021939 -0.003090422 -0.000593661 0.001851276 -0.001325782 0.000384447 0.000831831 0.001259694 -0.001348812 -0.001998235 -0.002225525 0.001995324 0.001182831 0.002697876 -0.001668606 0.001477927 -0.001694478 0.001189858 -0.002967345 -0.000588148 0.001393894 0.003247279 0.001777786 0.002544937 -0.004301248 -0.000594649 0.001247006 0.001104542 -0.001177225 -0.003172739 -0.001504339 -0.000513973 -0.001409413 -0.000967564 0.000815520 0.001910014 -0.001624385 0.001487044 0.001369516 -0.000656876 0.000763993 -0.003227798 0.000292718 0.000406145 -0.003135953 0.003231414 0.001587725 0.002091684 0.004301248 0.001784758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877429753266 -458.877430550189 -0.000000796923 -458.877430552404 -0.000000002215 -458.877430559129 -0.000000006725 -458.877430559449 -0.000000000320 -458.877430559460 -0.000000000011 -458.877430559 6 4.572888781785e+02 -1.657204507181e+03 4.550554986692e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT4037.200S Fri Sep 30 02:43:10 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.771837 0.440121 0.331650 0.423147 0.409509 0.414783 -0.737876 0.421552 -0.721330 0.309635 0.313539 0.413576 -0.817812 0.410274 -0.740034 0.313594 -0.722739 0.310249 -0.00000 -19.13046 -19.12469 -19.12469 -19.12242 -19.12242 -19.11291 -1.02729 -1.01712 -1.01220 -1.00701 -1.00403 -0.99163 -0.54284 -0.53699 -0.52999 -0.52913 -0.52528 -0.52224 -0.43499 -0.41569 -0.40955 -0.39506 -0.38952 -0.37211 -0.32953 -0.32476 -0.32434 -0.32419 -0.32035 -0.31654 0.01033 0.04382 0.05540 0.07212 0.08031 0.10325 0.11158 0.12093 0.12215 0.14187 0.14997 0.15849 0.15972 0.16903 0.17296 0.18021 0.18656 0.19602 0.21077 0.22511 0.22834 0.22863 0.24247 0.26301 0.26500 0.26582 0.27797 0.28524 0.28790 0.29127 0.32737 0.35247 0.37697 0.40909 0.41769 0.45985 0.49384 0.49989 0.50647 0.53264 0.53374 0.57675 0.58693 0.60152 0.61494 0.61863 0.62593 0.67386 0.91878 0.93899 0.94433 0.97277 0.97325 0.98306 0.99425 0.99915 1.01717 1.03420 1.04397 1.07069 1.07127 1.07572 1.10047 1.10480 1.12761 1.12881 1.18221 1.22500 1.25719 1.27392 1.27924 1.28444 1.29003 1.31365 1.32723 1.33050 1.37426 1.38860 1.39397 1.40453 1.43336 1.43368 1.45585 1.51387 1.52991 1.57927 1.60417 1.60446 1.62227 1.66290 1.73951 1.76248 1.76254 1.77411 1.78863 1.79583 2.01087 2.02086 2.02460 2.03734 2.04759 2.24335 2.25257 2.30169 2.30841 2.32962 2.41912 2.43172 2.56255 2.58709 2.58982 2.59376 2.59940 2.69796 2.71241 2.72415 2.74107 2.75373 2.76214 2.82716 3.06613 3.07297 3.08150 3.08607 3.09273 3.09952 3.11657 3.13923 3.14093 3.15393 3.18566 3.20659 3.28229 3.29439 3.30307 3.31215 3.33605 3.37506 3.65722 3.68937 3.71350 3.71827 3.72437 3.74689 3.89328 3.89376 3.90565 3.90657 3.93264 3.94578 4.99151 4.99866 4.99919 5.00479 5.03704 5.08462 5.32924 5.36468 5.39942 5.42478 5.42927 5.46759 5.63903 5.63950 5.65628 5.66336 5.68365 5.72738 49.87039 49.87469 49.89255 49.90181 49.90299 49.95072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.750545 0.424905 0.331849 0.418868 0.407784 0.409960 -0.741820 0.418844 -0.728117 0.316224 0.319416 0.409954 -0.810834 0.407827 -0.741848 0.319426 -0.728132 0.316240 -0.00000 -1.76352607e-04 -1.40014331e+00 1.20041529e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -3.5588 0.0305 3.5589 -39.3027 -40.4270 -37.8168 0.0019 0.0078 4.2932 -0.1205 -1.2448 1.3653 0.0019 0.0078 4.2932 0.0177 -14.6219 -1.6737 -0.0347 39.3915 2.9273 0.0068 -33.0580 0.1450 -0.0036 -886.9401 -496.8471 -151.6149 0.0155 0.1276 0.0020 13.9430 -0.0190 -4.1500 -217.8395 -175.2839 -98.3157 57.2072 0.0295 0.0052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8774306 7.423E-9 1.147E-5 1.9682925,-2.9117956,0.9435031,1.4072473,1.5611106,0.3112651 C01 [X(H12O6)] 0.9685412 -0.9193616 0.4210079 -0.000011045 -0.000005352 -0.000005329 0.000037704 -0.000022276 0.000013903 0.000014557 0.000003484 0.000009887 0.000006057 -0.000006283 0.000004029 0.000006317 -0.000001236 -0.000001554 -0.000002147 0.000013347 0.000011808 -0.000019522 0.000005914 -0.000004212 0.000014958 -0.000010530 -0.000006481 0.000004136 -0.000000492 0.000000751 -0.000008434 0.000020883 0.000002061 -0.000006799 -0.000008323 -0.000005671 0.000006966 0.000017754 0.000002835 -0.000024726 -0.000014270 -0.000017814 0.000004743 -0.000005770 0.000006072 -0.000013436 -0.000000571 -0.000005933 -0.000006511 -0.000009891 -0.000005268 0.000003023 0.000000925 0.000001720 -0.000005841 0.000022687 -0.000000805 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5041,-1.586,-.0022;-.2596,-1.0784,-.3774;.3713,-2.5046,-.2683;1.2078,1.109,-1.9026;-.8725,.718,-1.3357;1.8249,-.71,-.8654;-1.9175,.9576,1.7153;-1.3057,.305,2.1238;-.1024,-.9336,2.6271;.6664,-.509,3.0274;-2.7948,.7206,2.0397;.1987,-1.2299,1.7404;-1.4643,.0682,-.9006;-1.6887,.4569,-.0286;.4592,1.7182,-2.0913;.3848,1.7386,-3.0531;2.4105,-.1302,-1.3997;3.0363,.2482,-.7698; Gaussian 16 GINC-CIBELES2-237 LAMSABHI Optimization 6Agua-solo CONF23 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5041,-1.586,-.0022;-.2596,-1.0784,-.3774;.3713,-2.5046,-.2683;1.2078,1.109,-1.9026;-.8725,.718,-1.3357;1.8249,-.71,-.8654;-1.9175,.9576,1.7153;-1.3057,.305,2.1238;-.1024,-.9336,2.6271;.6664,-.509,3.0274;-2.7948,.7206,2.0397;.1987,-1.2299,1.7404;-1.4643,.0682,-.9006;-1.6887,.4569,-.0286;.4592,1.7182,-2.0913;.3848,1.7386,-3.0531;2.4105,-.1302,-1.3997;3.0363,.2482,-.7698; Optimization 6Agua-solo CONF23 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF23/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 4 4 5 5 6 7 7 7 8 9 9 13 15 17 2 3 6 12 13 15 17 13 15 17 8 11 14 9 10 12 14 16 18 0.9908 0.9655 1.8047 1.8047 1.7435 0.9834 1.7987 0.9807 1.8289 0.9822 0.9834 0.965 1.8288 1.7987 0.9652 0.9822 0.9807 0.965 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 8 8 11 8 8 10 2 2 5 4 4 5 4 4 6 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 12 6 12 12 11 14 14 10 12 12 5 14 14 5 16 16 6 18 18 106.0858 97.7179 97.7062 115.5087 115.5051 119.3347 105.2531 97.8505 111.5358 110.2371 99.2158 105.2483 98.7381 98.7384 105.665 97.83 105.2539 111.5423 99.2118 110.2391 105.2485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 15 13 1 7 1 7 1 15 13 1 7 1 7 2 4 5 6 8 12 14 2 4 5 6 8 12 14 13 17 15 17 9 9 13 13 17 15 17 9 9 13 4 2 6 5 2 14 12 4 2 6 5 2 14 12 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.8918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8117 170.1294 169.5001 171.7872 169.5088 170.1255 188.8328 181.5486 179.0053 180.8985 178.445 179.1024 179.0049 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 2 2 3 3 6 6 3 3 6 6 12 12 2 2 3 3 12 12 11 11 14 14 8 8 11 11 2 2 14 14 5 5 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 13 13 13 13 15 15 15 15 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 10 8 10 8 10 5 14 5 14 5 14 4 18 4 18 4 18 10 12 10 12 2 5 2 5 4 16 4 16 6 18 6 18 -11.2772 -123.634 -121.6159 126.0273 90.0047 -22.3521 -126.7009 126.659 -6.6531 -113.2931 113.2573 6.6172 11.3086 123.665 121.6537 -125.9898 -89.9648 22.3917 -130.8632 120.1458 115.4072 6.4162 -3.7986 -103.7185 -112.3135 147.7666 3.8337 112.342 103.7548 -147.7369 -6.4532 -115.4468 -120.1866 130.8198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00076 0.00162 0.00173 0.00188 0.00252 0.00350 0.00409 0.00532 0.00603 0.00658 0.00687 0.00769 0.00837 0.00974 0.01000 0.01142 0.01193 0.01258 0.01338 0.01420 0.01430 0.01680 0.01704 0.01784 0.01862 0.01923 0.01948 0.02037 0.02074 0.04132 0.04603 0.06097 0.06195 0.06323 0.06439 0.38316 0.43754 0.44089 0.44776 0.45393 0.46780 0.46957 0.52604 0.52648 0.52652 0.52685 0.52686 Angle between quadratic step and forces= 60.79 degrees. 1 2 3 0.00191007 0.00000174 0.00000000 0.00000126 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.87234 1.82452 3.41034 3.41033 3.29472 1.85829 3.39903 1.85322 3.45610 1.85601 1.85827 1.82352 3.45585 3.39912 1.82391 1.85602 1.85323 1.82352 1.82391 1.85155 1.70550 1.70530 2.01601 2.01594 2.08278 1.83701 1.70781 1.94667 1.92400 1.73164 1.83693 1.72331 1.72331 1.84420 1.70745 1.83703 1.94678 1.73157 1.92403 1.83693 3.03498 2.99868 2.96932 2.95833 2.99825 2.95849 2.96925 3.29575 3.16862 3.12423 3.15727 3.11445 3.12593 3.12423 -0.19682 -2.15782 -2.12260 2.19959 1.57088 -0.39012 -2.21135 2.21062 -0.11612 -1.97734 1.97671 0.11549 0.19737 2.15836 2.12326 -2.19894 -1.57018 0.39081 -2.28399 2.09694 2.01424 0.11198 -0.06630 -1.81023 -1.96024 2.57901 0.06691 1.96074 1.81086 -2.57849 -0.11263 -2.01493 -2.09765 2.28324 -0.00002 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 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-0.00132 -0.00007 0.00009 -0.00044 -0.00044 -0.00023 -0.00007 -0.00003 -0.00031 -0.00001 -0.00137 0.00008 -0.00046 0.00025 0.00059 0.00016 0.00066 0.00003 0.00068 0.00066 0.00001 0.00019 0.00062 0.00014 -0.00064 0.00018 0.00039 0.00177 -0.00033 0.00104 0.00041 0.00179 0.00017 0.00058 0.00191 0.00233 -0.00164 -0.00122 -0.00100 -0.00240 -0.00037 -0.00178 -0.00116 -0.00256 -0.00078 -0.00061 -0.00046 -0.00028 0.00105 0.00158 0.00123 0.00176 -0.00171 -0.00176 -0.00225 -0.00230 0.00099 0.00122 0.00133 0.00156 -0.00019 -0.00001 -0.00028 -0.00025 0.00176 0.00005 -0.00052 0.00003 -0.00021 -0.00000 0.00007 0.00000 0.00003 -0.00061 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00011 0.00030 0.00049 0.00138 0.00142 -0.00350 -0.00002 -0.00044 -0.00023 -0.00132 -0.00007 0.00009 -0.00044 -0.00044 -0.00023 -0.00007 -0.00003 -0.00031 -0.00001 -0.00137 0.00008 -0.00046 0.00025 0.00059 0.00016 0.00066 0.00003 0.00068 0.00066 0.00001 0.00019 0.00062 0.00014 -0.00064 0.00018 0.00039 0.00177 -0.00033 0.00104 0.00041 0.00179 0.00017 0.00058 0.00191 0.00233 -0.00164 -0.00122 -0.00100 -0.00240 -0.00037 -0.00178 -0.00116 -0.00256 -0.00078 -0.00061 -0.00046 -0.00028 0.00105 0.00158 0.00123 0.00176 -0.00171 -0.00176 -0.00225 -0.00230 0.00099 0.00122 0.00133 0.00156 1.87215 1.82451 3.41006 3.41008 3.29649 1.85834 3.39851 1.85325 3.45589 1.85601 1.85834 1.82352 3.45588 3.39851 1.82391 1.85601 1.85325 1.82352 1.82391 1.85166 1.70580 1.70578 2.01739 2.01736 2.07929 1.83699 1.70737 1.94644 1.92268 1.73157 1.83702 1.72286 1.72287 1.84397 1.70739 1.83699 1.94647 1.73156 1.92266 1.83701 3.03452 2.99893 2.96991 2.95850 2.99891 2.95851 2.96993 3.29641 3.16863 3.12442 3.15789 3.11459 3.12528 3.12440 -0.19644 -2.15605 -2.12293 2.20063 1.57129 -0.38833 -2.21118 2.21120 -0.11420 -1.97501 1.97508 0.11427 0.19637 2.15596 2.12288 -2.20071 -1.57134 0.38825 -2.28478 2.09633 2.01378 0.11170 -0.06525 -1.80865 -1.95901 2.58077 0.06520 1.95898 1.80861 -2.58080 -0.11164 -2.01371 -2.09632 2.28480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.007580 0.001910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.117966e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 285.9882421756 18 18 18 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) -0.0134904202 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.990798 0.000000 0.965495 1.563320 0.000000 3.371875 3.043641 4.053196 0.000000 2.996969 2.126267 3.615459 2.191316 0.000000 1.804675 2.172278 2.385322 2.183011 3.088153 0.000000 3.909483 3.357599 4.600000 4.783233 3.233903 4.842158 0.000000 3.372156 3.043740 4.053202 4.814082 3.510889 4.445906 0.983353 0.000000 2.776111 3.012108 3.328006 5.138740 4.361735 3.995222 2.775343 1.798737 0.000000 3.219483 3.574147 3.864091 5.216876 4.786497 4.066509 3.247873 2.316908 0.965172 0.000000 4.513671 3.937844 5.074783 5.631471 3.884433 5.641673 0.964967 1.548363 3.214153 3.803607 0.000000 1.804671 2.172108 2.385276 4.445179 3.795254 3.115255 3.043626 2.183112 0.982166 1.547527 3.585399 0.000000 2.723638 1.743493 3.223132 3.037622 0.980681 3.380208 2.799882 3.037791 3.911901 4.505784 3.292622 3.380117 0.000000 2.997073 2.126274 3.615414 3.510921 1.562962 3.795687 1.828758 2.191482 3.391529 3.977234 2.360315 3.088116 0.980688 0.000000 3.909452 3.357776 4.600281 0.983363 1.828890 3.043699 4.551650 4.783168 5.441545 5.586069 5.352509 4.841525 2.800016 3.234065 0.000000 4.513894 3.938259 5.075416 1.548378 2.360517 3.585521 5.352456 5.631472 6.296274 6.488766 6.089639 5.641288 3.292833 3.884592 0.964966 0.000000 2.776091 3.012226 3.328058 1.798690 3.391495 0.982160 5.442291 5.139522 4.814065 4.773350 6.296794 3.995193 3.911900 4.362152 2.775345 3.214044 0.000000 3.219542 3.574437 3.864099 2.316887 3.977478 1.547523 5.587438 5.218151 4.773569 4.539689 6.489939 4.066663 4.506135 4.787368 3.247891 3.803398 0.965170 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0002,-1.3834,.9266;.0001,-.4075,1.0979;-.0001,-1.8073,1.7941;-2.4068,.4585,-.5516;-.7812,1.4792,.5054;-1.558,-1.4699,.0196;2.2762,1.4325,-.5474;2.4073,.4579,-.5516;2.4066,-1.3383,-.4561;2.2691,-1.7191,-1.3323;3.0452,1.7901,-.0871;1.5573,-1.4702,.0191;.0002,1.3359,1.0804;.7818,1.4791,.5057;-2.2754,1.433,-.5481;-3.0444,1.7912,-.0882;-2.4074,-1.3376,-.4554;-2.2705,-1.719,-1.3314; 1.9073003 1.1089883 0.8352502 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= 204 RedAO= T EigKep= 2.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877430559459 -458.877430559 1 4.572888758783e+02 -1.657204493650e+03 4.550554874387e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929647. 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= 20910 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.55D+01 1.53D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 9.59D-01 1.60D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 7.95D-03 1.23D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.80D-05 8.81D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.32D-08 2.81D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.66D-11 8.74D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.21D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.867 0.001 66.004 0.001 0.496 60.599 60.070 0.000 60.634 0.001 0.953 57.278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1452.600S Fri Sep 30 02:46:44 2022 -19.13046 -19.12469 -19.12469 -19.12242 -19.12242 -19.11291 -1.02729 -1.01712 -1.01220 -1.00701 -1.00403 -0.99163 -0.54284 -0.53699 -0.52999 -0.52913 -0.52528 -0.52224 -0.43499 -0.41569 -0.40955 -0.39506 -0.38952 -0.37211 -0.32953 -0.32476 -0.32434 -0.32419 -0.32035 -0.31654 0.01033 0.04382 0.05540 0.07212 0.08031 0.10325 0.11158 0.12093 0.12215 0.14187 0.14997 0.15849 0.15972 0.16903 0.17296 0.18021 0.18656 0.19602 0.21077 0.22511 0.22834 0.22863 0.24247 0.26301 0.26500 0.26582 0.27797 0.28524 0.28790 0.29127 0.32737 0.35247 0.37697 0.40909 0.41769 0.45985 0.49384 0.49989 0.50647 0.53264 0.53374 0.57675 0.58693 0.60152 0.61494 0.61863 0.62593 0.67386 0.91878 0.93899 0.94433 0.97277 0.97325 0.98306 0.99425 0.99915 1.01717 1.03420 1.04397 1.07069 1.07127 1.07572 1.10047 1.10480 1.12761 1.12881 1.18221 1.22500 1.25719 1.27392 1.27924 1.28444 1.29003 1.31365 1.32723 1.33050 1.37426 1.38860 1.39397 1.40453 1.43336 1.43368 1.45585 1.51387 1.52991 1.57927 1.60417 1.60446 1.62227 1.66290 1.73951 1.76248 1.76254 1.77411 1.78863 1.79583 2.01087 2.02086 2.02460 2.03734 2.04759 2.24335 2.25257 2.30169 2.30841 2.32962 2.41912 2.43172 2.56255 2.58709 2.58982 2.59376 2.59940 2.69796 2.71241 2.72415 2.74107 2.75373 2.76214 2.82716 3.06613 3.07297 3.08150 3.08607 3.09273 3.09952 3.11657 3.13923 3.14093 3.15393 3.18566 3.20659 3.28229 3.29439 3.30307 3.31215 3.33605 3.37506 3.65722 3.68937 3.71350 3.71827 3.72437 3.74689 3.89328 3.89376 3.90565 3.90657 3.93264 3.94578 4.99151 4.99866 4.99919 5.00479 5.03704 5.08462 5.32924 5.36468 5.39942 5.42478 5.42927 5.46759 5.63903 5.63950 5.65628 5.66336 5.68365 5.72738 49.87039 49.87469 49.89255 49.90181 49.90299 49.95072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.750545 0.424905 0.331849 0.418868 0.407784 0.409960 -0.741820 0.418844 -0.728117 0.316224 0.319416 0.409954 -0.810833 0.407827 -0.741848 0.319426 -0.728132 0.316240 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.006209 -0.003560 -0.001939 0.004778 -0.003555 -0.001932 -0.00000 -1.76382256e-04 -1.40014334e+00 1.20043756e-02 6.48672602e+01 1.00066340e-03 6.60036250e+01 6.84078964e-04 4.95881344e-01 6.05985726e+01 -10.1161 -8.9960 -0.0011 0.0003 0.0006 6.9342 26.1957 39.9910 58.6550 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2847 39.9083 58.6438 72.5966 89.1753 183.9980 194.0551 201.7997 212.7358 214.3947 230.6393 231.1413 233.2669 246.2129 259.5712 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0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.652960e+06 5.814887 13.389271 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -3.5588 0.0305 3.5589 -39.3027 -40.4270 -37.8168 0.0019 0.0078 4.2932 -0.1205 -1.2448 1.3653 0.0019 0.0078 4.2932 0.0177 -14.6219 -1.6737 -0.0347 39.3915 2.9273 0.0069 -33.0580 0.1450 -0.0036 -886.9401 -496.8471 -151.6149 0.0155 0.1276 0.0020 13.9430 -0.0190 -4.1500 -217.8395 -175.2839 -98.3157 57.2072 0.0295 0.0052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8774306 1.118E-9 1.147E-5 0.1455118 0.1608959 -458.7165347 -458.7155905 -458.7739413 1.9682929,-2.9117961,0.9435031,1.4072475,1.5611108,0.3112651 C01 [X(H12O6)] 0.9685411 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5041,-1.586,-.0022;-.2596,-1.0784,-.3774;.3713,-2.5046,-.2683;1.2078,1.109,-1.9026;-.8725,.718,-1.3357;1.8249,-.71,-.8654;-1.9175,.9576,1.7153;-1.3057,.305,2.1238;-.1024,-.9336,2.6271;.6664,-.509,3.0274;-2.7948,.7206,2.0397;.1987,-1.2299,1.7404;-1.4643,.0682,-.9006;-1.6887,.4569,-.0286;.4592,1.7182,-2.0913;.3848,1.7386,-3.0531;2.4105,-.1302,-1.3997;3.0363,.2482,-.7698; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF23 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 285.9882421756 18 18 18 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) -0.0134904202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990798 0.000000 0.965495 1.563320 0.000000 3.371875 3.043641 4.053196 0.000000 2.996969 2.126267 3.615459 2.191316 0.000000 1.804675 2.172278 2.385322 2.183011 3.088153 0.000000 3.909483 3.357599 4.600000 4.783233 3.233903 4.842158 0.000000 3.372156 3.043740 4.053202 4.814082 3.510889 4.445906 0.983353 0.000000 2.776111 3.012108 3.328006 5.138740 4.361735 3.995222 2.775343 1.798737 0.000000 3.219483 3.574147 3.864091 5.216876 4.786497 4.066509 3.247873 2.316908 0.965172 0.000000 4.513671 3.937844 5.074783 5.631471 3.884433 5.641673 0.964967 1.548363 3.214153 3.803607 0.000000 1.804671 2.172108 2.385276 4.445179 3.795254 3.115255 3.043626 2.183112 0.982166 1.547527 3.585399 0.000000 2.723638 1.743493 3.223132 3.037622 0.980681 3.380208 2.799882 3.037791 3.911901 4.505784 3.292622 3.380117 0.000000 2.997073 2.126274 3.615414 3.510921 1.562962 3.795687 1.828758 2.191482 3.391529 3.977234 2.360315 3.088116 0.980688 0.000000 3.909452 3.357776 4.600281 0.983363 1.828890 3.043699 4.551650 4.783168 5.441545 5.586069 5.352509 4.841525 2.800016 3.234065 0.000000 4.513894 3.938259 5.075416 1.548378 2.360517 3.585521 5.352456 5.631472 6.296274 6.488766 6.089639 5.641288 3.292833 3.884592 0.964966 0.000000 2.776091 3.012226 3.328058 1.798690 3.391495 0.982160 5.442291 5.139522 4.814065 4.773350 6.296794 3.995193 3.911900 4.362152 2.775345 3.214044 0.000000 3.219542 3.574437 3.864099 2.316887 3.977478 1.547523 5.587438 5.218151 4.773569 4.539689 6.489939 4.066663 4.506135 4.787368 3.247891 3.803398 0.965170 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0002,-1.3834,.9266;.0001,-.4075,1.0979;-.0001,-1.8073,1.7941;-2.4068,.4585,-.5516;-.7812,1.4792,.5054;-1.558,-1.4699,.0196;2.2762,1.4325,-.5474;2.4073,.4579,-.5516;2.4066,-1.3383,-.4561;2.2691,-1.7191,-1.3323;3.0452,1.7901,-.0871;1.5573,-1.4702,.0191;.0002,1.3359,1.0804;.7818,1.4791,.5057;-2.2754,1.433,-.5481;-3.0444,1.7912,-.0882;-2.4074,-1.3376,-.4554;-2.2705,-1.719,-1.3314; 1.9073003 1.1089883 0.8352502 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= 204 RedAO= T EigKep= 2.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877430559469 -458.877430559 1 4.572888792432e+02 -1.657204494627e+03 4.550554850510e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT43.700S Fri Sep 30 02:46:50 2022 -19.13046 -19.12469 -19.12469 -19.12242 -19.12242 -19.11291 -1.02729 -1.01712 -1.01220 -1.00701 -1.00403 -0.99163 -0.54284 -0.53699 -0.52999 -0.52913 -0.52528 -0.52224 -0.43499 -0.41569 -0.40955 -0.39506 -0.38952 -0.37211 -0.32953 -0.32476 -0.32434 -0.32419 -0.32035 -0.31654 0.01033 0.04382 0.05540 0.07212 0.08031 0.10325 0.11158 0.12093 0.12215 0.14187 0.14997 0.15849 0.15972 0.16903 0.17296 0.18021 0.18656 0.19602 0.21077 0.22511 0.22834 0.22863 0.24247 0.26301 0.26500 0.26582 0.27797 0.28524 0.28790 0.29127 0.32737 0.35247 0.37697 0.40909 0.41769 0.45985 0.49384 0.49989 0.50647 0.53264 0.53374 0.57675 0.58693 0.60152 0.61494 0.61863 0.62593 0.67386 0.91878 0.93899 0.94433 0.97277 0.97325 0.98306 0.99425 0.99915 1.01717 1.03420 1.04397 1.07069 1.07127 1.07572 1.10047 1.10480 1.12761 1.12881 1.18221 1.22500 1.25719 1.27392 1.27924 1.28444 1.29003 1.31365 1.32723 1.33050 1.37426 1.38860 1.39397 1.40453 1.43336 1.43368 1.45585 1.51387 1.52991 1.57927 1.60417 1.60446 1.62227 1.66290 1.73951 1.76248 1.76254 1.77411 1.78863 1.79583 2.01087 2.02086 2.02460 2.03734 2.04759 2.24335 2.25257 2.30169 2.30841 2.32962 2.41912 2.43172 2.56255 2.58709 2.58982 2.59376 2.59940 2.69796 2.71241 2.72415 2.74107 2.75373 2.76214 2.82716 3.06613 3.07297 3.08150 3.08607 3.09273 3.09952 3.11657 3.13923 3.14093 3.15393 3.18566 3.20659 3.28229 3.29439 3.30307 3.31215 3.33605 3.37506 3.65722 3.68937 3.71350 3.71827 3.72437 3.74689 3.89328 3.89376 3.90565 3.90657 3.93264 3.94578 4.99151 4.99866 4.99919 5.00479 5.03704 5.08462 5.32924 5.36468 5.39942 5.42478 5.42927 5.46759 5.63903 5.63950 5.65628 5.66336 5.68365 5.72738 49.87039 49.87469 49.89255 49.90181 49.90299 49.95072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.750545 0.424905 0.331849 0.418868 0.407784 0.409960 -0.741820 0.418844 -0.728117 0.316224 0.319416 0.409954 -0.810834 0.407827 -0.741848 0.319426 -0.728132 0.316240 -0.00000 -0.0004 -3.5588 0.0305 3.5589 -39.3027 -40.4270 -37.8168 0.0019 0.0078 4.2932 -0.1205 -1.2448 1.3653 0.0019 0.0078 4.2932 0.0176 -14.6219 -1.6737 -0.0347 39.3915 2.9273 0.0068 -33.0580 0.1450 -0.0036 -886.9401 -496.8471 -151.6149 0.0155 0.1276 0.0020 13.9430 -0.0190 -4.1500 -217.8395 -175.2839 -98.3157 57.2072 0.0295 0.0052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-237 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8774306 RMSD=1.166e-09 Dipole=0.9685412,-0.9193617,0.4210079 Quadrupole=1.9682925,-2.9117956,0.9435031,1.4072471,1.5611105,0.3112648 PG=C01 [X(H12O6)] 0 0.5041168985 -1.5860135123 -0.0022284687 0 -0.2595674762 -1.0783770787 -0.3774234426 0 0.3713269269 -2.504573077 -0.2683046925 0 1.2077508139 1.1090081423 -1.9025706189 0 -0.8725449669 0.7180040775 -1.335694075 0 1.8249003891 -0.7100309263 -0.8653829576 0 -1.9174802448 0.9575790531 1.7153455896 0 -1.305657302 0.3050399626 2.1238171645 0 -0.1023782159 -0.9336229596 2.6270953138 0 0.6663773811 -0.508990173 3.02741884 0 -2.794842624 0.7205944498 2.0397442011 0 0.1986862997 -1.2298559891 1.74038442 0 -1.4643083247 0.0682200435 -0.9005702064 0 -1.6887006371 0.4568523156 -0.0285829612 0 0.4592175207 1.7181824152 -2.0912677322 0 0.384768663 1.7385802559 -3.0531413492 0 2.4105412555 -0.1302215915 -1.3996899561 0 3.0363329563 0.248155222 -0.7697934676 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5041,-1.586,-.0022;-.2596,-1.0784,-.3774;.3713,-2.5046,-.2683;1.2078,1.109,-1.9026;-.8725,.718,-1.3357;1.8249,-.71,-.8654;-1.9175,.9576,1.7153;-1.3057,.305,2.1238;-.1024,-.9336,2.6271;.6664,-.509,3.0274;-2.7948,.7206,2.0397;.1987,-1.2299,1.7404;-1.4643,.0682,-.9006;-1.6887,.4569,-.0286;.4592,1.7182,-2.0913;.3848,1.7386,-3.0531;2.4105,-.1302,-1.3997;3.0363,.2482,-.7698; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF23 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 285.9882421756 18 18 18 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) -0.0134904202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990798 0.000000 0.965495 1.563320 0.000000 3.371875 3.043641 4.053196 0.000000 2.996969 2.126267 3.615459 2.191316 0.000000 1.804675 2.172278 2.385322 2.183011 3.088153 0.000000 3.909483 3.357599 4.600000 4.783233 3.233903 4.842158 0.000000 3.372156 3.043740 4.053202 4.814082 3.510889 4.445906 0.983353 0.000000 2.776111 3.012108 3.328006 5.138740 4.361735 3.995222 2.775343 1.798737 0.000000 3.219483 3.574147 3.864091 5.216876 4.786497 4.066509 3.247873 2.316908 0.965172 0.000000 4.513671 3.937844 5.074783 5.631471 3.884433 5.641673 0.964967 1.548363 3.214153 3.803607 0.000000 1.804671 2.172108 2.385276 4.445179 3.795254 3.115255 3.043626 2.183112 0.982166 1.547527 3.585399 0.000000 2.723638 1.743493 3.223132 3.037622 0.980681 3.380208 2.799882 3.037791 3.911901 4.505784 3.292622 3.380117 0.000000 2.997073 2.126274 3.615414 3.510921 1.562962 3.795687 1.828758 2.191482 3.391529 3.977234 2.360315 3.088116 0.980688 0.000000 3.909452 3.357776 4.600281 0.983363 1.828890 3.043699 4.551650 4.783168 5.441545 5.586069 5.352509 4.841525 2.800016 3.234065 0.000000 4.513894 3.938259 5.075416 1.548378 2.360517 3.585521 5.352456 5.631472 6.296274 6.488766 6.089639 5.641288 3.292833 3.884592 0.964966 0.000000 2.776091 3.012226 3.328058 1.798690 3.391495 0.982160 5.442291 5.139522 4.814065 4.773350 6.296794 3.995193 3.911900 4.362152 2.775345 3.214044 0.000000 3.219542 3.574437 3.864099 2.316887 3.977478 1.547523 5.587438 5.218151 4.773569 4.539689 6.489939 4.066663 4.506135 4.787368 3.247891 3.803398 0.965170 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0002,-1.3834,.9266;.0001,-.4075,1.0979;-.0001,-1.8073,1.7941;-2.4068,.4585,-.5516;-.7812,1.4792,.5054;-1.558,-1.4699,.0196;2.2762,1.4325,-.5474;2.4073,.4579,-.5516;2.4066,-1.3383,-.4561;2.2691,-1.7191,-1.3323;3.0452,1.7901,-.0871;1.5573,-1.4702,.0191;.0002,1.3359,1.0804;.7818,1.4791,.5057;-2.2754,1.433,-.5481;-3.0444,1.7912,-.0882;-2.4074,-1.3376,-.4554;-2.2705,-1.719,-1.3314; 1.9073003 1.1089883 0.8352502 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= 204 RedAO= T EigKep= 2.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877430559469 -458.877430559 1 4.572888792432e+02 -1.657204494627e+03 4.550554850510e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.9735 155.50 0.0667 0.000 30 31 0.69232 -458.584410982 2 Singlet-A 8.0638 153.75 0.0425 0.000 26 32 0.13943 28 32 -0.10163 29 31 0.66440 29 33 0.11492 3 Singlet-A 8.1245 152.60 0.0149 0.000 26 32 0.10822 27 31 0.65974 28 32 0.14866 4 Singlet-A 8.1454 152.21 0.1484 0.000 26 31 0.45353 27 32 0.17735 28 31 0.49547 5 Singlet-A 8.1744 151.67 0.1070 0.000 26 31 0.48464 28 31 -0.44841 29 32 0.21016 6 Singlet-A 8.2313 150.63 0.1431 0.000 25 31 0.68333 25 33 -0.10640 27 31 0.10101 7 Singlet-A 8.9888 137.93 0.0054 0.000 26 32 0.12587 28 32 -0.12083 29 31 -0.14445 29 33 0.16151 30 32 0.63577 8 Singlet-A 8.9959 137.82 0.0278 0.000 26 31 -0.17380 26 33 0.12890 28 31 0.15394 28 33 -0.12203 29 32 0.58964 29 35 -0.13782 30 33 0.13690 9 Singlet-A 9.0944 136.33 0.0039 0.000 26 32 0.38350 26 35 -0.10628 28 32 -0.36740 29 31 -0.17229 29 33 0.28554 30 32 -0.28030 10 Singlet-A 9.1728 135.17 0.0569 0.000 26 31 -0.13323 27 32 0.63057 27 35 0.12164 28 31 -0.15130 28 34 -0.14004 11 Singlet-A 9.1736 135.15 0.0042 0.000 26 32 0.41095 27 31 -0.20581 27 34 -0.16334 28 32 0.48381 28 35 0.10867 12 Singlet-A 9.2594 133.90 0.0006 0.000 24 31 0.20694 29 32 -0.11679 30 33 0.64630 13 Singlet-A 9.3831 132.14 0.0236 0.000 24 31 0.43997 25 32 -0.40604 26 33 0.11533 27 32 0.10507 28 33 0.21434 29 32 0.13550 30 33 -0.15710 14 Singlet-A 9.4164 131.67 0.0123 0.000 26 32 -0.32810 28 32 0.17218 29 33 0.57019 15 Singlet-A 9.4668 130.97 0.0008 0.000 24 31 0.13819 25 32 0.48855 27 32 0.12030 27 35 -0.10125 28 33 0.42031 29 32 0.10767 16 Singlet-A 9.4763 130.84 0.0005 0.000 25 33 0.16635 26 35 -0.13642 27 33 0.60725 27 34 0.11010 28 32 0.12537 28 35 -0.13356 17 Singlet-A 9.4987 130.53 0.0255 0.000 25 32 0.14875 26 33 0.57825 28 33 -0.18976 29 32 -0.18959 29 35 -0.16560 18 Singlet-A 9.5165 130.28 0.0200 0.000 23 31 -0.13196 25 31 0.12092 25 33 0.56071 25 34 -0.31182 27 33 -0.13368 19 Singlet-A 9.5597 129.69 0.0002 0.000 24 31 0.44427 25 32 0.22637 26 33 -0.23442 27 35 0.12576 28 33 -0.36181 30 34 0.11983 20 Singlet-A 9.7017 127.80 0.0466 0.000 25 32 -0.11316 30 34 0.66479 30 37 0.10485 PT1288.600S Fri Sep 30 02:49:38 2022 -19.13046 -19.12469 -19.12469 -19.12242 -19.12242 -19.11291 -1.02729 -1.01712 -1.01220 -1.00701 -1.00403 -0.99163 -0.54284 -0.53699 -0.52999 -0.52913 -0.52528 -0.52224 -0.43499 -0.41569 -0.40955 -0.39506 -0.38952 -0.37211 -0.32953 -0.32476 -0.32434 -0.32419 -0.32035 -0.31654 0.01033 0.04382 0.05540 0.07212 0.08031 0.10325 0.11158 0.12093 0.12215 0.14187 0.14997 0.15849 0.15972 0.16903 0.17296 0.18021 0.18656 0.19602 0.21077 0.22511 0.22834 0.22863 0.24247 0.26301 0.26500 0.26582 0.27797 0.28524 0.28790 0.29127 0.32737 0.35247 0.37697 0.40909 0.41769 0.45985 0.49384 0.49989 0.50647 0.53264 0.53374 0.57675 0.58693 0.60152 0.61494 0.61863 0.62593 0.67386 0.91878 0.93899 0.94433 0.97277 0.97325 0.98306 0.99425 0.99915 1.01717 1.03420 1.04397 1.07069 1.07127 1.07572 1.10047 1.10480 1.12761 1.12881 1.18221 1.22500 1.25719 1.27392 1.27924 1.28444 1.29003 1.31365 1.32723 1.33050 1.37426 1.38860 1.39397 1.40453 1.43336 1.43368 1.45585 1.51387 1.52991 1.57927 1.60417 1.60446 1.62227 1.66290 1.73951 1.76248 1.76254 1.77411 1.78863 1.79583 2.01087 2.02086 2.02460 2.03734 2.04759 2.24335 2.25257 2.30169 2.30841 2.32962 2.41912 2.43172 2.56255 2.58709 2.58982 2.59376 2.59940 2.69796 2.71241 2.72415 2.74107 2.75373 2.76214 2.82716 3.06613 3.07297 3.08150 3.08607 3.09273 3.09952 3.11657 3.13923 3.14093 3.15393 3.18566 3.20659 3.28229 3.29439 3.30307 3.31215 3.33605 3.37506 3.65722 3.68937 3.71350 3.71827 3.72437 3.74689 3.89328 3.89376 3.90565 3.90657 3.93264 3.94578 4.99151 4.99866 4.99919 5.00479 5.03704 5.08462 5.32924 5.36468 5.39942 5.42478 5.42927 5.46759 5.63903 5.63950 5.65628 5.66336 5.68365 5.72738 49.87039 49.87469 49.89255 49.90181 49.90299 49.95072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.750545 0.424905 0.331849 0.418868 0.407784 0.409960 -0.741820 0.418844 -0.728117 0.316224 0.319416 0.409954 -0.810834 0.407827 -0.741848 0.319426 -0.728132 0.316240 -0.00000 -0.0004 -3.5588 0.0305 3.5589 -39.3027 -40.4270 -37.8168 0.0019 0.0078 4.2932 -0.1205 -1.2448 1.3653 0.0019 0.0078 4.2932 0.0176 -14.6219 -1.6737 -0.0347 39.3915 2.9273 0.0068 -33.0580 0.1450 -0.0036 -886.9401 -496.8471 -151.6149 0.0155 0.1276 0.0020 13.9430 -0.0190 -4.1500 -217.8395 -175.2839 -98.3157 57.2072 0.0295 0.0052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-237 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8774306 RMSD=1.166e-09 PG=C01 [X(H12O6)] 0 0.5041168985 -1.5860135123 -0.0022284687 0 -0.2595674762 -1.0783770787 -0.3774234426 0 0.3713269269 -2.504573077 -0.2683046925 0 1.2077508139 1.1090081423 -1.9025706189 0 -0.8725449669 0.7180040775 -1.335694075 0 1.8249003891 -0.7100309263 -0.8653829576 0 -1.9174802448 0.9575790531 1.7153455896 0 -1.305657302 0.3050399626 2.1238171645 0 -0.1023782159 -0.9336229596 2.6270953138 0 0.6663773811 -0.508990173 3.02741884 0 -2.794842624 0.7205944498 2.0397442011 0 0.1986862997 -1.2298559891 1.74038442 0 -1.4643083247 0.0682200435 -0.9005702064 0 -1.6887006371 0.4568523156 -0.0285829612 0 0.4592175207 1.7181824152 -2.0912677322 0 0.384768663 1.7385802559 -3.0531413492 0 2.4105412555 -0.1302215915 -1.3996899561 0 3.0363329563 0.248155222 -0.7697934676 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5041,-1.586,-.0022;-.2596,-1.0784,-.3774;.3713,-2.5046,-.2683;1.2078,1.109,-1.9026;-.8725,.718,-1.3357;1.8249,-.71,-.8654;-1.9175,.9576,1.7153;-1.3057,.305,2.1238;-.1024,-.9336,2.6271;.6664,-.509,3.0274;-2.7948,.7206,2.0397;.1987,-1.2299,1.7404;-1.4643,.0682,-.9006;-1.6887,.4569,-.0286;.4592,1.7182,-2.0913;.3848,1.7386,-3.0531;2.4105,-.1302,-1.3997;3.0363,.2482,-.7698; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF23 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 285.9882421756 18 18 18 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) -0.0134904202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990798 0.000000 0.965495 1.563320 0.000000 3.371875 3.043641 4.053196 0.000000 2.996969 2.126267 3.615459 2.191316 0.000000 1.804675 2.172278 2.385322 2.183011 3.088153 0.000000 3.909483 3.357599 4.600000 4.783233 3.233903 4.842158 0.000000 3.372156 3.043740 4.053202 4.814082 3.510889 4.445906 0.983353 0.000000 2.776111 3.012108 3.328006 5.138740 4.361735 3.995222 2.775343 1.798737 0.000000 3.219483 3.574147 3.864091 5.216876 4.786497 4.066509 3.247873 2.316908 0.965172 0.000000 4.513671 3.937844 5.074783 5.631471 3.884433 5.641673 0.964967 1.548363 3.214153 3.803607 0.000000 1.804671 2.172108 2.385276 4.445179 3.795254 3.115255 3.043626 2.183112 0.982166 1.547527 3.585399 0.000000 2.723638 1.743493 3.223132 3.037622 0.980681 3.380208 2.799882 3.037791 3.911901 4.505784 3.292622 3.380117 0.000000 2.997073 2.126274 3.615414 3.510921 1.562962 3.795687 1.828758 2.191482 3.391529 3.977234 2.360315 3.088116 0.980688 0.000000 3.909452 3.357776 4.600281 0.983363 1.828890 3.043699 4.551650 4.783168 5.441545 5.586069 5.352509 4.841525 2.800016 3.234065 0.000000 4.513894 3.938259 5.075416 1.548378 2.360517 3.585521 5.352456 5.631472 6.296274 6.488766 6.089639 5.641288 3.292833 3.884592 0.964966 0.000000 2.776091 3.012226 3.328058 1.798690 3.391495 0.982160 5.442291 5.139522 4.814065 4.773350 6.296794 3.995193 3.911900 4.362152 2.775345 3.214044 0.000000 3.219542 3.574437 3.864099 2.316887 3.977478 1.547523 5.587438 5.218151 4.773569 4.539689 6.489939 4.066663 4.506135 4.787368 3.247891 3.803398 0.965170 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0002,-1.3834,.9266;.0001,-.4075,1.0979;-.0001,-1.8073,1.7941;-2.4068,.4585,-.5516;-.7812,1.4792,.5054;-1.558,-1.4699,.0196;2.2762,1.4325,-.5474;2.4073,.4579,-.5516;2.4066,-1.3383,-.4561;2.2691,-1.7191,-1.3323;3.0452,1.7901,-.0871;1.5573,-1.4702,.0191;.0002,1.3359,1.0804;.7818,1.4791,.5057;-2.2754,1.433,-.5481;-3.0444,1.7912,-.0882;-2.4074,-1.3376,-.4554;-2.2705,-1.719,-1.3314; 1.9073003 1.1089883 0.8352502 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= 342 RedAO= T EigKep= 2.17D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882062592074 -458.894106493177 -0.012043901103 -458.894165096879 -0.000058603702 -458.894176537206 -0.000011440327 -458.894182932852 -0.000006395646 -458.894182977423 -0.000000044571 -458.894182982786 -0.000000005363 -458.894182983121 -0.000000000336 -458.894182983 8 4.572488970500e+02 -1.657312403090e+03 4.551866232831e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT413.600S Fri Sep 30 02:50:31 2022 -19.13005 -19.12452 -19.12452 -19.12217 -19.12217 -19.11270 -1.02625 -1.01603 -1.01110 -1.00589 -1.00289 -0.99045 -0.54169 -0.53584 -0.52875 -0.52793 -0.52412 -0.52103 -0.43511 -0.41591 -0.40970 -0.39522 -0.38984 -0.37246 -0.32959 -0.32502 -0.32464 -0.32449 -0.32059 -0.31674 0.00923 0.04259 0.05380 0.06994 0.07832 0.10180 0.11034 0.11994 0.12129 0.14044 0.14893 0.15715 0.15785 0.16758 0.17168 0.17861 0.18542 0.19419 0.20768 0.22304 0.22445 0.22608 0.24076 0.26035 0.26185 0.26186 0.27575 0.28173 0.28294 0.28907 0.31783 0.34243 0.36466 0.39036 0.40286 0.44204 0.45913 0.47356 0.48802 0.49166 0.50268 0.51293 0.52785 0.53959 0.54169 0.55213 0.57094 0.58745 0.59257 0.62713 0.64827 0.68512 0.68577 0.70755 0.72436 0.72842 0.72892 0.73768 0.75944 0.76262 0.78454 0.79649 0.80196 0.81527 0.83072 0.83992 0.85583 0.86922 0.88597 0.90144 0.90694 0.91492 0.92768 0.93487 0.94953 0.97335 0.98052 0.99987 1.01836 1.02053 1.02686 1.03142 1.05604 1.05696 1.06829 1.07061 1.08896 1.08977 1.09883 1.10263 1.10928 1.12517 1.12975 1.15238 1.15817 1.20500 1.20826 1.21980 1.24460 1.26487 1.26822 1.30417 1.31012 1.31591 1.32404 1.36484 1.38744 1.41356 1.45984 1.46849 1.49452 1.50403 1.51700 1.52462 1.54277 1.57011 1.57221 1.57730 1.60000 1.60198 1.61742 1.65215 1.66210 1.67698 1.75895 1.77943 1.80250 1.87711 1.90388 1.92392 2.00427 2.15330 2.17211 2.17734 2.21005 2.21970 2.35338 2.35370 2.69159 2.71067 2.73280 2.74159 2.74572 2.75579 2.77280 2.78952 2.80387 2.84366 2.84973 2.93854 3.02822 3.10758 3.12237 3.14258 3.14749 3.16890 3.18755 3.22633 3.24334 3.25201 3.28002 3.28730 3.30354 3.31503 3.32567 3.39373 3.40908 3.43201 3.43337 3.44947 3.46734 3.47678 3.49966 3.50757 3.51093 3.53310 3.54112 3.56848 3.58134 3.63967 3.72243 3.76824 3.77046 3.81977 3.83179 3.86680 4.01056 4.01238 4.03184 4.04038 4.05317 4.18101 4.18492 4.20293 4.20599 4.22003 4.22088 4.24815 4.28545 4.29754 4.31408 4.32041 4.33553 4.38357 4.62718 4.63387 4.63508 4.64582 4.66617 4.73623 4.82022 4.85198 4.85502 4.87705 4.88450 4.92563 5.02038 5.03078 5.03827 5.04239 5.05423 5.11353 5.14015 5.14054 5.14747 5.17669 5.18960 5.25539 5.26315 5.26691 5.29373 5.29775 5.30664 5.32255 5.33089 5.35403 5.35860 5.35995 5.38780 5.39214 5.39455 5.40155 5.43380 5.45254 5.45635 5.57812 5.58258 5.58757 5.58849 5.60088 5.61402 5.61603 5.64369 5.67522 5.70282 5.72269 5.72377 5.74023 5.76642 5.79023 5.81621 5.86919 5.91528 5.93915 6.91966 6.92643 6.94753 6.97229 6.98577 6.99496 6.99996 7.01933 7.03063 7.06550 7.07507 7.14438 14.35847 14.35926 14.36590 14.36646 14.37952 14.38373 14.38797 14.39053 14.39341 14.40508 14.40860 14.44305 14.44671 14.45398 14.45856 14.45883 14.49270 14.49675 14.66949 14.67330 14.67408 14.67831 14.69810 14.72025 15.04507 15.06005 15.06370 15.06723 15.07049 15.07623 49.99711 49.99930 50.00670 50.00733 50.04449 50.05488 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.806422 0.519729 0.289554 0.489006 0.456922 0.485711 -0.783958 0.488908 -0.778342 0.289433 0.294328 0.485720 -0.908917 0.456962 -0.784039 0.294326 -0.778359 0.289438 -0.00000 -0.0004 -3.4246 0.0491 3.4250 -38.8372 -39.9573 -37.4360 0.0017 0.0075 4.0621 -0.0937 -1.2138 1.3075 0.0017 0.0075 4.0621 0.0169 -13.5362 -1.4083 -0.0332 37.8694 2.9866 0.0067 -32.0072 0.1205 -0.0033 -879.1279 -495.3554 -149.5556 0.0146 0.1233 0.0002 12.3675 -0.0187 -3.7724 -215.0308 -174.8427 -96.6001 56.0593 0.0290 0.0052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-237 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.894183 RMSD=8.678e-09 Dipole=0.9281852,-0.8904478,0.4016023 Quadrupole=1.8563352,-2.7595127,0.9031775,1.3492307,1.4673871,0.30157 PG=C01[X(H12O6)] 0 0.5041168985 -1.5860135123 -0.0022284687 0 -0.2595674762 -1.0783770787 -0.3774234426 0 0.3713269269 -2.504573077 -0.2683046925 0 1.2077508139 1.1090081423 -1.9025706189 0 -0.8725449669 0.7180040775 -1.335694075 0 1.8249003891 -0.7100309263 -0.8653829576 0 -1.9174802448 0.9575790531 1.7153455896 0 -1.305657302 0.3050399626 2.1238171645 0 -0.1023782159 -0.9336229596 2.6270953138 0 0.6663773811 -0.508990173 3.02741884 0 -2.794842624 0.7205944498 2.0397442011 0 0.1986862997 -1.2298559891 1.74038442 0 -1.4643083247 0.0682200435 -0.9005702064 0 -1.6887006371 0.4568523156 -0.0285829612 0 0.4592175207 1.7181824152 -2.0912677322 0 0.384768663 1.7385802559 -3.0531413492 0 2.4105412555 -0.1302215915 -1.3996899561 0 3.0363329563 0.248155222 -0.7697934676