Gaussian 16 GINC-DEPAZ22 LAMSABHI Optimization 6Agua-solo CONF12 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:-.3815,-1.6609,1.609;-.9771,-2.2085,1.0867;-.8375,-.7851,1.6564;1.7952,.6374,-.0415;.2757,-1.0606,-1.5641;2.1715,-1.7828,-.2237;-1.5668,.7533,1.6385;-1.3721,1.0684,.7241;-.8813,1.5755,-.8541;.0546,1.7235,-.6131;-2.5184,.6106,1.6535;-.8531,.7402,-1.3596;-.4556,-.874,-2.1859;-.0172,-.5687,-2.9858;1.7807,1.6134,.0254;1.6094,1.7816,.9572;1.4777,-1.1158,-.2235;.8545,-1.3618,.507; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212901/Gau-791.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212901/" 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 CONF12 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 3 4 4 5 5 6 7 7 8 9 9 10 12 13 15 17 2 3 18 7 15 17 13 17 17 8 11 9 10 12 15 13 14 16 18 0.9631 0.9885 1.6827 1.7026 0.9783 1.791 0.9779 1.8014 0.9624 0.9866 0.9623 1.7288 0.9777 0.9768 1.8437 1.8565 0.962 0.9623 0.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 8 8 8 10 5 5 12 4 4 10 4 4 4 5 5 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 18 18 8 11 11 10 12 12 12 14 14 10 16 16 5 6 18 6 18 18 104.1508 101.5425 102.2823 102.343 106.8257 104.8886 95.2288 103.2823 103.2634 92.4667 104.3825 101.0556 92.8588 104.0728 99.1061 99.4371 123.413 106.2352 120.1299 97.8469 106.3455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 1 1 15 13 7 9 9 1 3 4 5 8 10 12 18 3 4 5 8 10 12 18 7 17 17 9 15 13 17 7 17 17 9 15 13 17 4 7 2 6 1 1 9 4 7 2 6 1 1 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.9667 176.0422 175.3847 166.663 174.9001 172.1148 178.1477 173.299 192.0858 182.528 178.1376 190.4251 183.6405 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 18 18 2 2 2 3 3 3 3 3 11 11 8 8 10 10 8 8 12 12 12 12 12 14 14 14 10 10 10 16 16 16 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 7 17 17 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 8 11 8 11 4 5 6 4 5 6 10 12 10 12 5 14 5 14 4 16 4 16 4 6 18 4 6 18 5 6 18 5 6 18 -75.0763 34.5531 29.5871 139.2166 135.3097 34.7332 -89.2797 28.8494 -71.7271 164.2601 -73.0445 31.4279 175.4246 -80.1031 -64.5395 -168.9438 32.1945 -72.2098 76.9165 -27.1265 -26.4024 -130.4454 -30.9987 -169.3422 76.136 68.9869 -69.3566 176.1216 27.8942 163.9528 -71.9066 126.2235 -97.7179 26.4228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 298.6744119456 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= 2.86D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00197 0.00230 0.00288 0.00395 0.00501 0.00740 0.01019 0.01097 0.01259 0.01391 0.01884 0.02006 0.03079 0.03662 0.03912 0.04148 0.04634 0.04988 0.05074 0.05140 0.05703 0.06071 0.06208 0.06383 0.06451 0.06629 0.06884 0.07366 0.07884 0.08132 0.08231 0.08646 0.09392 0.11315 0.12729 0.47041 0.47701 0.48165 0.49275 0.49660 0.50382 0.50668 0.54893 0.54938 0.55050 0.55285 0.56199 -4.82746161e-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 1.82379 1.86432 3.28112 3.32784 1.85535 3.40530 1.85451 3.41980 1.82372 1.86650 1.82365 3.32357 1.85185 1.85199 3.50012 3.49480 1.82362 1.82380 1.86880 1.83691 1.91019 1.81578 1.82466 1.93410 1.83787 1.75711 1.78473 1.80019 1.62601 1.83555 1.90107 1.62966 1.83528 1.93161 1.69135 2.10915 1.83860 2.11994 1.81501 1.85514 3.05115 3.01916 3.02565 3.05786 2.97816 2.99002 3.01305 3.17520 2.98614 3.35380 3.19220 2.98613 3.27546 3.13051 -1.88193 0.09221 0.12867 2.10282 2.78026 1.04066 -1.23364 0.83907 -0.90052 3.10836 -1.03407 0.80840 -3.07381 -1.23134 -1.25750 -3.10522 0.52463 -1.32309 1.18918 -0.66082 -0.61484 -2.46484 -0.55849 -2.89171 1.30239 1.33751 -0.99571 -3.08479 0.60644 2.91454 -1.23320 2.53680 -1.43828 0.69716 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00007 -0.00210 -0.00096 0.00005 -0.00139 0.00017 -0.00157 0.00002 -0.00017 -0.00006 -0.00001 -0.00015 0.00031 0.00366 -0.00357 -0.00001 -0.00005 0.00027 -0.00015 -0.00003 -0.00177 0.00285 0.01037 0.00057 0.00708 -0.00315 0.00006 -0.00079 0.00032 0.00382 -0.00356 -0.00017 -0.01371 0.00175 -0.00360 0.00446 -0.00239 0.00125 0.00003 -0.00210 0.00153 -0.00181 -0.00147 -0.00322 0.00082 0.00038 -0.00002 -0.00062 0.00200 -0.00208 0.00298 0.00073 0.00361 0.00104 0.00779 -0.00016 0.00659 -0.00031 -0.00365 -0.00046 0.00112 -0.00222 0.00097 0.00089 0.00199 -0.01184 -0.01074 -0.00409 -0.00446 0.00286 0.00249 -0.00515 -0.00199 -0.00270 0.00046 -0.00206 0.00251 0.00301 0.00144 0.00601 0.00651 0.00166 -0.00286 -0.00085 -0.01397 -0.01849 -0.01647 0.00001 0.00007 0.00193 0.00126 -0.00002 0.00139 -0.00018 0.00167 -0.00002 0.00015 0.00007 0.00034 0.00014 -0.00030 -0.00391 0.00316 0.00000 0.00007 -0.00024 0.00005 -0.00001 0.00177 -0.00299 -0.01043 -0.00063 -0.00707 0.00293 -0.00001 0.00096 -0.00030 -0.00388 0.00364 0.00008 0.01423 -0.00179 0.00357 -0.00441 0.00235 -0.00122 0.00000 0.00249 -0.00171 0.00124 0.00131 0.00340 -0.00067 -0.00047 -0.00018 0.00074 -0.00181 0.00190 -0.00314 -0.00089 -0.00374 -0.00149 -0.00832 -0.00039 -0.00722 0.00022 0.00359 0.00037 -0.00108 0.00228 -0.00094 -0.00044 -0.00157 0.01249 0.01136 0.00336 0.00363 -0.00358 -0.00331 0.00534 0.00203 0.00309 -0.00022 0.00222 -0.00237 -0.00282 -0.00132 -0.00591 -0.00635 -0.00159 0.00287 0.00087 0.01461 0.01908 0.01707 0.00002 0.00001 -0.00018 0.00029 0.00003 -0.00000 -0.00000 0.00011 -0.00000 -0.00002 0.00001 0.00033 -0.00001 0.00001 -0.00025 -0.00040 -0.00001 0.00002 0.00003 -0.00009 -0.00005 -0.00001 -0.00012 -0.00005 -0.00001 0.00001 -0.00022 0.00004 0.00018 0.00002 -0.00006 0.00009 -0.00002 0.00053 -0.00004 -0.00003 0.00005 -0.00004 0.00004 0.00003 0.00039 -0.00018 -0.00057 -0.00017 0.00019 0.00015 -0.00009 -0.00019 0.00010 0.00019 -0.00017 -0.00015 -0.00016 -0.00011 -0.00043 -0.00056 -0.00054 -0.00066 -0.00009 -0.00006 -0.00010 0.00003 0.00007 0.00002 0.00044 0.00041 0.00064 0.00062 -0.00073 -0.00083 -0.00071 -0.00082 0.00016 0.00008 0.00036 0.00028 0.00017 0.00014 0.00019 0.00012 0.00010 0.00015 0.00007 0.00001 0.00004 0.00064 0.00058 0.00061 1.82381 1.86433 3.28094 3.32813 1.85537 3.40530 1.85451 3.41991 1.82372 1.86648 1.82366 3.32390 1.85184 1.85200 3.49986 3.49440 1.82361 1.82383 1.86882 1.83682 1.91015 1.81577 1.82454 1.93405 1.83786 1.75712 1.78451 1.80022 1.62619 1.83557 1.90101 1.62975 1.83526 1.93213 1.69131 2.10912 1.83865 2.11991 1.81505 1.85516 3.05154 3.01898 3.02508 3.05769 2.97835 2.99017 3.01295 3.17501 2.98625 3.35399 3.19203 2.98597 3.27531 3.13040 -1.88236 0.09166 0.12814 2.10216 2.78017 1.04061 -1.23374 0.83911 -0.90046 3.10838 -1.03363 0.80881 -3.07316 -1.23072 -1.25822 -3.10606 0.52392 -1.32391 1.18934 -0.66074 -0.61448 -2.46456 -0.55833 -2.89157 1.30258 1.33763 -0.99561 -3.08464 0.60651 2.91455 -1.23316 2.53744 -1.43771 0.69777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001382 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.932127e-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 3 4 4 5 5 6 7 7 8 9 9 10 12 13 15 17 2 3 18 7 15 17 13 17 17 8 11 9 10 12 15 13 14 16 18 0.9651 0.9866 1.7363 1.761 0.9818 1.802 0.9814 1.8097 0.9651 0.9877 0.965 1.7588 0.98 0.98 1.8522 1.8494 0.965 0.9651 0.9889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 8 8 8 10 5 5 12 4 4 10 4 4 4 5 5 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 18 18 8 11 11 10 12 12 12 14 14 10 16 16 5 6 18 6 18 18 105.2471 109.4459 104.0366 104.5455 110.8159 105.3021 100.6749 102.2574 103.1432 93.1638 105.1694 108.9232 93.3726 105.1537 110.673 96.9072 120.8454 105.3441 121.4637 103.9925 106.2915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 9 1 1 15 13 7 9 9 3 4 5 8 10 12 18 3 4 5 8 10 12 7 17 17 9 15 13 17 7 17 17 9 15 13 4 7 2 6 1 1 9 4 7 2 6 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.8182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.9854 173.357 175.2024 170.6359 171.3157 172.6348 181.9255 171.0934 192.1585 182.8996 171.0924 187.6702 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 18 18 2 2 2 3 3 3 3 3 11 11 8 8 10 10 8 8 12 12 12 12 12 14 14 14 10 10 10 16 16 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 7 7 7 7 17 17 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 8 11 8 11 4 5 6 4 5 6 10 12 10 12 5 14 5 14 4 16 4 16 4 6 18 4 6 18 5 6 18 5 6 -107.8267 5.2835 7.3724 120.4826 159.2973 59.6256 -70.6821 48.0755 -51.5962 178.096 -59.2477 46.3176 -176.1161 -70.5508 -72.0492 -177.9161 30.0593 -75.8076 68.1351 -37.8622 -35.2277 -141.2249 -31.9994 -165.6829 74.6214 76.6336 -57.05 -176.7457 34.7464 166.9908 -70.6572 145.348 -82.4076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0149464551 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:-.3815,-1.6609,1.609;-.9771,-2.2086,1.0867;-.8375,-.7851,1.6564;1.7952,.6375,-.0415;.2757,-1.0606,-1.5641;2.1715,-1.7828,-.2237;-1.5668,.7533,1.6385;-1.3721,1.0684,.7241;-.8813,1.5755,-.8541;.0546,1.7235,-.6131;-2.5184,.6106,1.6535;-.8532,.7402,-1.3596;-.4556,-.874,-2.1859;-.0172,-.5687,-2.9858;1.7807,1.6134,.0254;1.6094,1.7816,.9572;1.4777,-1.1158,-.2234;.8545,-1.3618,.507; 0.000000 0.963079 0.000000 0.988539 1.539556 0.000000 3.569947 4.130134 3.440565 0.000000 3.295614 3.148634 3.418587 2.740577 0.000000 3.145079 3.436841 3.685671 2.456085 2.431429 0.000000 2.689664 3.070002 1.702627 3.760213 4.116118 4.886188 0.000000 3.035410 3.320559 2.142558 3.286913 3.533308 4.645954 0.986626 0.000000 4.097718 4.253817 3.446300 2.950287 2.965168 4.582041 2.712798 1.728800 0.000000 4.072150 4.406224 3.498514 2.129828 2.950412 4.114258 2.939428 2.062211 0.977697 0.000000 3.119003 3.262627 2.184821 4.634727 4.577489 5.589929 0.962284 1.545091 3.146290 3.605022 0.000000 3.847109 3.833330 3.379747 2.960041 2.135210 4.099237 3.081926 2.172283 0.976791 1.532390 3.445076 0.000000 3.876362 3.572472 3.862230 3.456819 0.977941 3.402585 4.302251 3.616800 2.820501 3.079190 4.604383 1.856468 0.000000 4.736917 4.493971 4.719098 3.661823 1.532674 3.727359 5.053126 4.275486 3.144648 3.299917 5.400981 2.248723 0.961961 0.000000 4.231285 4.831009 3.907395 0.978313 3.455650 3.427633 3.814170 3.274942 2.803757 1.843679 4.705119 3.101217 4.009731 4.130498 0.000000 4.029782 4.756862 3.614422 1.529978 4.026627 3.796738 3.407356 3.074463 3.086567 2.210573 4.346774 3.537809 4.603875 4.870013 0.962254 0.000000 2.666773 2.989397 3.000530 1.791005 1.801405 0.962425 4.028590 3.713479 3.633953 3.199790 4.740463 3.188738 2.765392 3.188197 2.757148 3.131424 0.000000 1.682695 2.099410 2.125178 2.276598 2.171439 1.563886 3.408340 3.303164 3.673352 3.378439 4.071990 3.289139 3.034151 3.686286 3.153029 3.263970 0.991224 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:1.6157,1.7075,.1905;1.5358,2.0613,-.7016;1.8741,.7632,.0538;-1.0573,-.2203,1.5628;-1.4067,.9564,-.8875;-1.3218,2.1949,1.2032;2.2042,-.8901,-.1845;1.3246,-1.2435,-.4579;-.2782,-1.7846,-.8142;-.6054,-1.7045,.1037;2.7522,-.9539,-.9729;-.68,-1.0158,-1.2632;-1.5227,.5579,-1.773;-2.4427,.2773,-1.7901;-1.0327,-1.1654,1.8142;-.1709,-1.275,2.2281;-.9617,1.3979,.8013;.0012,1.5745,.6458; 1.5273863 1.4097193 1.2438910 -19.12736 -19.12310 -19.12289 -19.12283 -19.12256 -19.11414 -1.02961 -1.01763 -1.01529 -1.01225 -0.99929 -0.99457 -0.54399 -0.53426 -0.53111 -0.52872 -0.52671 -0.51994 -0.42995 -0.42143 -0.40571 -0.40249 -0.39657 -0.37928 -0.32890 -0.32397 -0.32331 -0.32203 -0.31984 -0.31495 0.00865 0.05244 0.05455 0.06097 0.08865 0.10324 0.11861 0.12051 0.12244 0.14944 0.15129 0.15975 0.16636 0.17069 0.17683 0.18454 0.19004 0.20095 0.21718 0.22392 0.24070 0.24366 0.24556 0.25505 0.26053 0.27140 0.27660 0.28301 0.28999 0.29878 0.33830 0.37763 0.39260 0.42423 0.44533 0.47373 0.50923 0.51627 0.51727 0.53596 0.54303 0.56256 0.58720 0.60790 0.62307 0.64258 0.65026 0.66003 0.89380 0.94034 0.94406 0.96332 0.98873 1.00163 1.01717 1.01864 1.02127 1.03447 1.05365 1.06718 1.07765 1.08698 1.08819 1.10171 1.11356 1.12677 1.20830 1.22363 1.25262 1.26459 1.29721 1.30607 1.31256 1.33514 1.35470 1.36461 1.38946 1.40031 1.41508 1.43074 1.44392 1.48435 1.49594 1.55599 1.57255 1.59645 1.60092 1.61752 1.64032 1.69924 1.71926 1.72588 1.73892 1.76205 1.79783 1.83702 2.01791 2.02761 2.03587 2.03839 2.06722 2.26185 2.29830 2.31896 2.32776 2.34537 2.41594 2.46298 2.57425 2.59750 2.60885 2.62295 2.65419 2.67891 2.72293 2.73818 2.74589 2.78062 2.81053 2.84205 3.06983 3.07248 3.09221 3.10202 3.11043 3.11755 3.13684 3.14725 3.16189 3.17631 3.18380 3.20023 3.29946 3.31469 3.32795 3.33018 3.34860 3.37157 3.67104 3.68282 3.71206 3.73460 3.74961 3.78319 3.89786 3.90946 3.91438 3.92179 3.94416 3.94783 4.98968 5.00669 5.01840 5.03581 5.04624 5.04987 5.36388 5.38100 5.40295 5.41373 5.45546 5.49374 5.65059 5.66792 5.67213 5.68272 5.68856 5.74436 49.87837 49.89051 49.89556 49.91710 49.93873 49.97391 1-A. -0.5102 4.2203 -0.5491 4.2863 -37.3721 -44.7493 -42.7680 -7.1176 -4.1641 0.9015 4.2577 -3.1195 -1.1382 -7.1176 -4.1641 0.9015 -17.4623 36.1331 10.9892 -5.0883 4.3294 -34.0857 14.9872 3.2692 7.1411 -15.0129 -460.2854 -477.0414 -385.6078 -36.2986 -13.8781 -40.2759 -11.1762 5.8000 18.0616 -182.6582 -132.7558 -140.9900 22.7334 -28.9107 -18.6008 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:-.2752,-1.5869,1.8104;-.8177,-2.3687,1.6497;-.8908,-.8211,1.721;1.8294,.5875,-.0681;.258,-.9494,-1.6414;2.1154,-1.8267,-.296;-1.8529,.6415,1.5298;-1.5414,1.0337,.6785;-.83,1.68,-.7944;.1035,1.7835,-.5148;-2.782,.4243,1.3853;-.8024,.8914,-1.3756;-.4747,-.7064,-2.2473;-.0509,-.5198,-3.094;1.8826,1.5676,-.047;2.0206,1.7928,.8813;1.4218,-1.1561,-.2711;.8455,-1.3816,.5002; 0.000000 0.965109 0.000000 0.986557 1.550974 0.000000 3.561766 4.324022 3.547440 0.000000 3.550440 3.741995 3.555527 2.703062 0.000000 3.195241 3.561267 3.757187 2.441705 2.455502 0.000000 2.744634 3.185405 1.761017 4.014354 4.128292 5.017164 0.000000 3.122798 3.611535 2.224958 3.481208 3.542927 4.743779 0.987711 0.000000 4.214879 4.729221 3.547729 2.965322 2.968988 4.606532 2.743480 1.758756 0.000000 4.112126 4.772268 3.573717 2.146737 2.960060 4.138687 3.051577 2.166115 0.979959 0.000000 3.241795 3.424749 2.289173 4.837738 4.504377 5.646038 0.965032 1.552404 3.184069 3.712701 0.000000 4.070651 4.447520 3.539661 2.954313 2.140931 4.131171 3.099528 2.187591 0.980032 1.535428 3.429216 0.000000 4.156981 4.250602 3.991747 3.425182 0.981367 3.430922 4.240589 3.567367 2.816393 3.087975 4.449516 1.849371 0.000000 5.024151 5.148662 4.896961 3.730538 1.545953 3.772138 5.096537 4.343537 3.276279 3.461349 5.330515 2.347121 0.965018 0.000000 4.249366 5.066091 4.064907 0.981807 3.393688 3.411373 4.159056 3.540544 2.815913 1.852182 5.011699 3.071115 3.945841 4.168878 0.000000 4.190025 5.095562 4.001699 1.546219 4.121963 3.807340 4.092626 3.647632 3.308504 2.371533 5.019094 3.724940 4.718134 5.043955 0.965115 0.000000 2.719976 3.189900 3.070621 1.802008 1.809682 0.965073 4.146999 3.804924 3.658903 3.230830 4.786762 3.218537 2.775718 3.246884 2.771456 3.222166 0.000000 1.736293 2.249865 2.195207 2.273394 2.262381 1.563583 3.526109 3.400358 3.722400 3.405645 4.147626 3.376435 3.122150 3.803191 3.173780 3.406300 0.988924 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:1.9555,1.4722,.097;2.3096,1.8169,-.732;2.0598,.493,.0364;-1.213,.5046,1.4049;-1.2306,.7398,-1.2879;-1.0131,2.6446,.2463;2.1223,-1.2668,.044;1.1822,-1.5489,-.0663;-.5345,-1.9186,-.1638;-.8625,-1.4721,.6445;2.5807,-1.5971,-.7384;-.8346,-1.325,-.8836;-1.3531,.0641,-1.9889;-2.3067,.0142,-2.1278;-1.4465,-.2845,1.9404;-.8375,-.2705,2.689;-.7526,1.7198,.1564;.2361,1.7109,.1348; 1.5151963 1.3249086 1.1746411 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= 3.27D-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 -2.00723247e-01 1.66039531e+00 -2.16022909e-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 0.000811213 -0.000701112 0.001740639 -0.001539883 -0.002639743 -0.000620843 -0.000154457 0.000942574 0.000473038 -0.000076243 -0.003336720 -0.000677350 0.002572398 -0.000414792 0.002288705 0.002091223 -0.001509966 -0.000081425 0.001117332 0.000712578 0.002042509 0.000058998 0.000927668 -0.001656016 -0.002144168 0.002251416 0.000217650 0.002383969 0.000620473 0.000128932 -0.003134238 -0.000154291 0.000768178 -0.000115573 -0.002035105 -0.001582324 -0.003384577 -0.000135676 0.000287114 0.000865141 0.000558672 -0.003487386 0.000463582 0.002215985 -0.002014628 0.000118924 0.001568434 0.003328036 0.000038603 0.001370590 -0.001384498 0.000027756 -0.000240983 0.000229671 0.003487386 0.001605411 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877853832051 -458.877922835441 -0.000069003389 -458.877922428799 0.000000406642 -458.877923914270 -0.000001485472 -458.877923930263 -0.000000015992 -458.877923931057 -0.000000000794 -458.877923931390 -0.000000000333 -458.877923931 7 4.572902568170e+02 -1.672589042221e+03 4.627320222884e+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) PT9233.300S Fri Sep 30 02:53:15 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 -0.736172 0.307589 0.445930 0.406714 0.408980 0.345090 -0.770481 0.429306 -0.752182 0.363183 0.322530 0.381392 -0.728267 0.317144 -0.699934 0.307592 -0.782356 0.433943 -0.00000 -19.13007 -19.12416 -19.12339 -19.12287 -19.12219 -19.11337 -1.02703 -1.01521 -1.01314 -1.01013 -1.00008 -0.99282 -0.54426 -0.53402 -0.53119 -0.52883 -0.52733 -0.51793 -0.42887 -0.42121 -0.40322 -0.39806 -0.39483 -0.37672 -0.33043 -0.32517 -0.32341 -0.32142 -0.31948 -0.31417 0.00873 0.05029 0.05683 0.05801 0.08847 0.10446 0.11760 0.12008 0.12316 0.14488 0.14848 0.15656 0.16420 0.16729 0.17853 0.18078 0.18730 0.20416 0.21250 0.21702 0.22862 0.24292 0.24660 0.25022 0.26031 0.27210 0.27851 0.27870 0.28626 0.29001 0.34212 0.37001 0.38858 0.39141 0.44373 0.46166 0.48686 0.51307 0.51922 0.52955 0.54485 0.56307 0.58308 0.60078 0.62165 0.63087 0.63374 0.64967 0.91180 0.94608 0.95545 0.96834 0.99357 1.00571 1.01163 1.02699 1.03080 1.03701 1.04868 1.06439 1.06888 1.08025 1.08705 1.09346 1.10538 1.12281 1.21694 1.23529 1.24139 1.25686 1.27868 1.29150 1.30712 1.32392 1.34418 1.36005 1.37400 1.38945 1.39512 1.41190 1.43247 1.46096 1.48728 1.53911 1.58493 1.58854 1.60179 1.62062 1.63599 1.66926 1.68968 1.71429 1.73250 1.77201 1.79965 1.84290 2.01761 2.02747 2.03148 2.03519 2.05712 2.24053 2.27675 2.30016 2.31258 2.31634 2.37631 2.43135 2.56271 2.57075 2.57872 2.59304 2.60116 2.67505 2.70183 2.71560 2.75198 2.76536 2.77784 2.81935 3.06538 3.06920 3.09303 3.09511 3.10510 3.11795 3.13297 3.13965 3.14237 3.16187 3.17417 3.18491 3.29728 3.30388 3.31384 3.32334 3.33357 3.36524 3.68082 3.68837 3.70009 3.72212 3.73328 3.75436 3.89431 3.89675 3.90948 3.91494 3.92715 3.93345 4.98571 4.99885 5.00582 5.02627 5.03015 5.03834 5.35235 5.37315 5.39203 5.40478 5.44580 5.48868 5.64099 5.65328 5.66153 5.67739 5.68223 5.72544 49.86843 49.88113 49.88461 49.91020 49.93038 49.95602 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 -0.740778 0.316415 0.429573 0.401439 0.403995 0.343197 -0.761705 0.426863 -0.752711 0.375048 0.321325 0.376741 -0.731011 0.321374 -0.716765 0.314348 -0.757628 0.430281 0.00000 8.21020924e-02 2.03514478e+00 -7.11291620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2087 5.1728 -1.8079 5.4836 -38.3363 -39.9817 -39.9101 -5.7862 -3.0543 0.2238 1.0731 -0.5723 -0.5008 -5.7862 -3.0543 0.2238 -2.6553 50.6198 23.5735 -0.0622 6.0967 -48.7095 6.1748 -1.3730 -7.6151 -2.8461 -535.5282 -446.0366 -345.5516 -19.9937 3.7825 -45.3921 -1.8060 9.1839 0.9604 -162.4758 -146.1612 -134.5634 6.0950 -33.4463 -1.8442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8779239 8.181E-9 1.355E-5 4.2910926,-1.5977518,-2.6933408,-0.4298042,-2.3171575,2.1224435 C01 [X(H12O6)] 0.5803343 -2.0766746 -0.0715932 0.000019598 0.000024490 0.000018902 -0.000002724 0.000004801 0.000006463 0.000006045 -0.000001747 0.000010379 -0.000001585 -0.000026979 -0.000005770 0.000004371 -0.000022731 0.000006498 0.000003079 -0.000000525 0.000008255 0.000004592 0.000019598 -0.000012623 -0.000023852 -0.000003981 0.000012237 0.000013987 0.000004931 -0.000025520 0.000004103 -0.000000934 -0.000018643 -0.000002341 0.000007133 -0.000006077 -0.000000439 -0.000023943 -0.000011781 0.000000417 -0.000009992 0.000013997 -0.000004904 -0.000015063 0.000009445 -0.000019394 0.000023106 -0.000019750 0.000007948 0.000011398 -0.000005964 0.000014278 0.000019781 0.000008026 -0.000023178 -0.000009344 0.000011926 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:-.2752,-1.5869,1.8104;-.8177,-2.3687,1.6497;-.8908,-.8211,1.721;1.8294,.5875,-.0681;.258,-.9494,-1.6414;2.1154,-1.8267,-.296;-1.8529,.6415,1.5298;-1.5414,1.0337,.6785;-.83,1.68,-.7944;.1035,1.7835,-.5148;-2.782,.4243,1.3853;-.8024,.8914,-1.3756;-.4747,-.7064,-2.2473;-.0509,-.5198,-3.094;1.8826,1.5676,-.047;2.0206,1.7928,.8813;1.4218,-1.1561,-.2711;.8455,-1.3816,.5002; Gaussian 16 GINC-DEPAZ22 LAMSABHI Optimization 6Agua-solo CONF12 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:-.2752,-1.5869,1.8104;-.8177,-2.3687,1.6497;-.8908,-.8211,1.721;1.8294,.5875,-.0681;.258,-.9494,-1.6414;2.1154,-1.8267,-.296;-1.8529,.6415,1.5298;-1.5414,1.0337,.6785;-.83,1.68,-.7944;.1035,1.7835,-.5148;-2.782,.4243,1.3853;-.8024,.8914,-1.3756;-.4747,-.7064,-2.2473;-.0509,-.5198,-3.094;1.8826,1.5676,-.047;2.0206,1.7928,.8813;1.4218,-1.1561,-.2711;.8455,-1.3816,.5002; Optimization 6Agua-solo CONF12 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/CONF12/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 3 4 4 5 5 6 7 7 8 9 9 10 12 13 15 17 2 3 18 7 15 17 13 17 17 8 11 9 10 12 15 13 14 16 18 0.9651 0.9866 1.7363 1.761 0.9818 1.802 0.9814 1.8097 0.9651 0.9877 0.965 1.7588 0.98 0.98 1.8522 1.8494 0.965 0.9651 0.9889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 8 8 8 10 5 5 12 4 4 10 4 4 4 5 5 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 18 18 8 11 11 10 12 12 12 14 14 10 16 16 5 6 18 6 18 18 105.2471 109.4459 104.0366 104.5455 110.8159 105.3021 100.6749 102.2574 103.1432 93.1638 105.1694 108.9232 93.3726 105.1537 110.673 96.9072 120.8454 105.3441 121.4637 103.9925 106.2915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 9 1 1 15 13 7 9 9 1 3 4 5 8 10 12 18 3 4 5 8 10 12 18 7 17 17 9 15 13 17 7 17 17 9 15 13 17 4 7 2 6 1 1 9 4 7 2 6 1 1 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.8182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.9854 173.357 175.2024 170.6359 171.3157 172.6348 181.9255 171.0934 192.1585 182.8996 171.0924 187.6702 179.3651 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 18 18 2 2 2 3 3 3 3 3 11 11 8 8 10 10 8 8 12 12 12 12 12 14 14 14 10 10 10 16 16 16 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 7 17 17 17 17 17 17 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 8 11 8 11 4 5 6 4 5 6 10 12 10 12 5 14 5 14 4 16 4 16 4 6 18 4 6 18 5 6 18 5 6 18 -107.8267 5.2835 7.3724 120.4826 159.2973 59.6256 -70.6821 48.0755 -51.5962 178.096 -59.2477 46.3176 -176.1161 -70.5508 -72.0492 -177.9161 30.0593 -75.8076 68.1351 -37.8622 -35.2277 -141.2249 -31.9994 -165.6829 74.6214 76.6336 -57.05 -176.7457 34.7464 166.9908 -70.6572 145.348 -82.4076 39.9444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00065 0.00118 0.00148 0.00167 0.00201 0.00314 0.00348 0.00383 0.00591 0.00612 0.00692 0.00718 0.00894 0.01004 0.01054 0.01090 0.01122 0.01252 0.01298 0.01343 0.01570 0.01600 0.01752 0.01787 0.01806 0.01918 0.01967 0.02051 0.02157 0.04376 0.05407 0.05538 0.06217 0.06413 0.06684 0.42049 0.43152 0.43633 0.43753 0.44891 0.45417 0.46673 0.52600 0.52670 0.52682 0.52698 0.52718 Angle between quadratic step and forces= 73.53 degrees. 1 2 3 0.00291134 0.00000582 0.00000000 0.00000494 0.00000100 0.00000100 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 1.82379 1.86432 3.28112 3.32784 1.85535 3.40530 1.85451 3.41980 1.82372 1.86650 1.82365 3.32357 1.85185 1.85199 3.50012 3.49480 1.82362 1.82380 1.86880 1.83691 1.91019 1.81578 1.82466 1.93410 1.83787 1.75711 1.78473 1.80019 1.62601 1.83555 1.90107 1.62966 1.83528 1.93161 1.69135 2.10915 1.83860 2.11994 1.81501 1.85514 3.05115 3.01916 3.02565 3.05786 2.97816 2.99002 3.01305 3.17520 2.98614 3.35380 3.19220 2.98613 3.27546 3.13051 -1.88193 0.09221 0.12867 2.10282 2.78026 1.04066 -1.23364 0.83907 -0.90052 3.10836 -1.03407 0.80840 -3.07381 -1.23134 -1.25750 -3.10522 0.52463 -1.32309 1.18918 -0.66082 -0.61484 -2.46484 -0.55849 -2.89171 1.30239 1.33751 -0.99571 -3.08479 0.60644 2.91454 -1.23320 2.53680 -1.43828 0.69716 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 0.00041 -0.00116 -0.00003 0.00051 0.00004 -0.00123 0.00040 0.00016 0.00227 -0.00003 0.00018 0.00262 -0.00060 -0.00212 0.00006 0.00028 0.00083 -0.00061 -0.00055 -0.00009 0.00059 -0.00008 -0.00032 -0.00108 0.00061 -0.00041 -0.00035 0.00012 0.00066 0.00633 0.00627 0.00398 0.00392 -0.00539 -0.00544 -0.00316 -0.00420 -0.00424 -0.00196 -0.00234 -0.00258 -0.00201 -0.00224 -0.00123 -0.00140 -0.00093 -0.00110 -0.00200 -0.00258 -0.00083 -0.00141 0.00038 0.00041 0.00273 -0.00088 -0.00085 0.00147 0.00068 -0.00042 0.00261 0.00333 0.00222 0.00525 0.00003 -0.00005 -0.00032 0.00084 0.00008 -0.00087 0.00001 0.00010 0.00000 -0.00011 0.00001 0.00132 0.00001 0.00005 -0.00084 -0.00089 -0.00001 -0.00000 0.00007 -0.00017 -0.00172 -0.00046 0.00029 -0.00029 -0.00007 0.00041 -0.00116 -0.00003 0.00051 0.00004 -0.00123 0.00040 0.00016 0.00227 -0.00003 0.00018 0.00262 -0.00060 -0.00212 0.00006 0.00028 0.00083 -0.00061 -0.00055 -0.00009 0.00059 -0.00008 -0.00032 -0.00108 0.00061 -0.00041 -0.00035 0.00012 0.00066 0.00633 0.00627 0.00398 0.00392 -0.00540 -0.00544 -0.00316 -0.00420 -0.00424 -0.00196 -0.00234 -0.00258 -0.00200 -0.00224 -0.00123 -0.00140 -0.00093 -0.00110 -0.00200 -0.00258 -0.00083 -0.00141 0.00038 0.00041 0.00272 -0.00088 -0.00085 0.00147 0.00068 -0.00042 0.00261 0.00333 0.00222 0.00525 1.82382 1.86427 3.28079 3.32868 1.85543 3.40443 1.85453 3.41991 1.82373 1.86639 1.82365 3.32488 1.85187 1.85204 3.49928 3.49391 1.82361 1.82380 1.86886 1.83674 1.90847 1.81532 1.82495 1.93381 1.83780 1.75752 1.78357 1.80015 1.62653 1.83559 1.89984 1.63006 1.83544 1.93388 1.69132 2.10933 1.84122 2.11934 1.81289 1.85519 3.05143 3.01999 3.02504 3.05730 2.97807 2.99061 3.01296 3.17488 2.98506 3.35441 3.19179 2.98578 3.27558 3.13117 -1.87560 0.09849 0.13265 2.10673 2.77487 1.03523 -1.23680 0.83487 -0.90476 3.10640 -1.03641 0.80582 -3.07581 -1.23358 -1.25873 -3.10662 0.52370 -1.32419 1.18718 -0.66340 -0.61567 -2.46625 -0.55811 -2.89130 1.30511 1.33663 -0.99656 -3.08332 0.60712 2.91412 -1.23059 2.54013 -1.43606 0.70241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.014891 0.002911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.412305e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.6950114158 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) -0.0141218629 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965109 0.000000 0.986557 1.550974 0.000000 3.561766 4.324022 3.547440 0.000000 3.550440 3.741995 3.555527 2.703062 0.000000 3.195241 3.561267 3.757187 2.441705 2.455502 0.000000 2.744634 3.185405 1.761017 4.014354 4.128292 5.017164 0.000000 3.122798 3.611535 2.224958 3.481208 3.542927 4.743779 0.987711 0.000000 4.214879 4.729221 3.547729 2.965322 2.968988 4.606532 2.743480 1.758756 0.000000 4.112126 4.772268 3.573717 2.146737 2.960060 4.138687 3.051577 2.166115 0.979959 0.000000 3.241795 3.424749 2.289173 4.837738 4.504377 5.646038 0.965032 1.552404 3.184069 3.712701 0.000000 4.070651 4.447520 3.539661 2.954313 2.140931 4.131171 3.099528 2.187591 0.980032 1.535428 3.429216 0.000000 4.156981 4.250602 3.991747 3.425182 0.981367 3.430922 4.240589 3.567367 2.816393 3.087975 4.449516 1.849371 0.000000 5.024151 5.148662 4.896961 3.730538 1.545953 3.772138 5.096537 4.343537 3.276279 3.461349 5.330515 2.347121 0.965018 0.000000 4.249366 5.066091 4.064907 0.981807 3.393688 3.411373 4.159056 3.540544 2.815913 1.852182 5.011699 3.071115 3.945841 4.168878 0.000000 4.190025 5.095562 4.001699 1.546219 4.121963 3.807340 4.092626 3.647632 3.308504 2.371533 5.019094 3.724940 4.718134 5.043955 0.965115 0.000000 2.719976 3.189900 3.070621 1.802008 1.809682 0.965073 4.146999 3.804924 3.658903 3.230830 4.786762 3.218537 2.775718 3.246884 2.771456 3.222166 0.000000 1.736293 2.249865 2.195207 2.273394 2.262381 1.563583 3.526109 3.400358 3.722400 3.405645 4.147626 3.376435 3.122150 3.803191 3.173780 3.406300 0.988924 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:1.9555,1.4722,.097;2.3096,1.8169,-.732;2.0598,.493,.0364;-1.213,.5046,1.4049;-1.2306,.7398,-1.2879;-1.0131,2.6446,.2463;2.1223,-1.2668,.044;1.1822,-1.5489,-.0663;-.5345,-1.9186,-.1638;-.8625,-1.4721,.6445;2.5807,-1.5971,-.7384;-.8346,-1.325,-.8836;-1.3531,.0641,-1.9889;-2.3067,.0142,-2.1278;-1.4465,-.2845,1.9404;-.8375,-.2705,2.689;-.7526,1.7198,.1564;.2361,1.7109,.1348; 1.5151963 1.3249086 1.1746411 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= 3.27D-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 -458.877923931388 -458.877923931 1 4.572902809491e+02 -1.672589044916e+03 4.627320008506e+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. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. 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= 2.49D+01 1.34D+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= 8.06D-01 1.61D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.01D-02 1.40D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.54D-05 7.80D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.29D-08 2.14D-05. 30 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.32D-11 6.72D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.73D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 303 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.624 -0.471 65.095 0.214 -0.492 63.506 59.902 -0.510 60.264 0.092 -0.288 59.482 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2582.500S Fri Sep 30 02:58:50 2022 -19.13007 -19.12416 -19.12339 -19.12287 -19.12219 -19.11337 -1.02703 -1.01521 -1.01314 -1.01013 -1.00008 -0.99282 -0.54426 -0.53402 -0.53119 -0.52883 -0.52733 -0.51793 -0.42887 -0.42121 -0.40322 -0.39806 -0.39483 -0.37672 -0.33043 -0.32517 -0.32341 -0.32142 -0.31948 -0.31417 0.00873 0.05029 0.05683 0.05801 0.08847 0.10446 0.11760 0.12008 0.12316 0.14488 0.14848 0.15656 0.16420 0.16729 0.17853 0.18078 0.18730 0.20416 0.21250 0.21702 0.22862 0.24292 0.24660 0.25022 0.26031 0.27209 0.27851 0.27870 0.28626 0.29001 0.34212 0.37001 0.38858 0.39141 0.44373 0.46166 0.48686 0.51307 0.51922 0.52955 0.54485 0.56307 0.58308 0.60078 0.62165 0.63087 0.63374 0.64967 0.91180 0.94608 0.95545 0.96834 0.99357 1.00571 1.01163 1.02699 1.03080 1.03701 1.04868 1.06439 1.06888 1.08025 1.08705 1.09346 1.10538 1.12281 1.21694 1.23529 1.24139 1.25686 1.27868 1.29150 1.30712 1.32392 1.34418 1.36005 1.37400 1.38945 1.39512 1.41190 1.43247 1.46096 1.48728 1.53911 1.58493 1.58854 1.60179 1.62062 1.63599 1.66926 1.68968 1.71429 1.73250 1.77201 1.79965 1.84290 2.01760 2.02747 2.03148 2.03519 2.05712 2.24053 2.27675 2.30016 2.31258 2.31634 2.37631 2.43135 2.56271 2.57075 2.57872 2.59304 2.60116 2.67505 2.70183 2.71560 2.75198 2.76536 2.77784 2.81935 3.06538 3.06920 3.09303 3.09511 3.10510 3.11795 3.13297 3.13965 3.14237 3.16187 3.17417 3.18491 3.29728 3.30388 3.31384 3.32334 3.33357 3.36524 3.68082 3.68837 3.70009 3.72212 3.73328 3.75436 3.89431 3.89675 3.90948 3.91494 3.92715 3.93345 4.98571 4.99885 5.00582 5.02627 5.03015 5.03834 5.35235 5.37315 5.39203 5.40478 5.44580 5.48868 5.64099 5.65328 5.66153 5.67739 5.68223 5.72544 49.86843 49.88113 49.88461 49.91020 49.93038 49.95601 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 -0.740779 0.316415 0.429573 0.401439 0.403994 0.343197 -0.761706 0.426863 -0.752712 0.375048 0.321326 0.376741 -0.731010 0.321374 -0.716765 0.314349 -0.757628 0.430281 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.005209 -0.013517 -0.000923 -0.005642 -0.000977 0.015849 -0.00000 8.21028062e-02 2.03514535e+00 -7.11292658e-01 6.46241532e+01 -4.71411092e-01 6.50951146e+01 2.14230222e-01 -4.92028121e-01 6.35056575e+01 -17.5396 -8.6377 -0.9731 -0.0012 -0.0008 0.0006 24.8841 41.9567 48.8022 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 23.5734 41.2281 48.1967 59.6496 85.0578 187.6688 189.3832 193.9727 194.6386 219.3995 235.4031 245.2252 251.4640 253.2174 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13.244902 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2087 5.1728 -1.8079 5.4836 -38.3363 -39.9817 -39.9101 -5.7862 -3.0543 0.2238 1.0731 -0.5723 -0.5008 -5.7862 -3.0543 0.2238 -2.6552 50.6198 23.5735 -0.0622 6.0967 -48.7095 6.1748 -1.3730 -7.6151 -2.8461 -535.5280 -446.0363 -345.5515 -19.9937 3.7824 -45.3921 -1.8060 9.1838 0.9604 -162.4757 -146.1611 -134.5633 6.0950 -33.4464 -1.8442 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0.000019604 -0.000012557 -0.000023809 -0.000003973 0.000012175 0.000013868 0.000005071 -0.000025494 0.000004228 -0.000000941 -0.000018570 -0.000002414 0.000007098 -0.000006089 -0.000000435 -0.000024101 -0.000011866 0.000000527 -0.000009960 0.000014019 -0.000004935 -0.000015087 0.000009518 -0.000019393 0.000023158 -0.000019837 0.000007948 0.000011424 -0.000005887 0.000014287 0.000019870 0.000007972 -0.000023274 -0.000009356 0.000012023 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:-.2752,-1.5869,1.8104;-.8177,-2.3687,1.6497;-.8908,-.8211,1.721;1.8294,.5875,-.0681;.258,-.9494,-1.6414;2.1154,-1.8267,-.296;-1.8529,.6415,1.5298;-1.5414,1.0337,.6785;-.83,1.68,-.7944;.1035,1.7835,-.5148;-2.782,.4243,1.3853;-.8024,.8914,-1.3756;-.4747,-.7064,-2.2473;-.0509,-.5198,-3.094;1.8826,1.5676,-.047;2.0206,1.7928,.8813;1.4218,-1.1561,-.2711;.8455,-1.3816,.5002; Gaussian 16 30-Sep-2022 Gaussian 16 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:-.2752,-1.5869,1.8104;-.8177,-2.3687,1.6497;-.8908,-.8211,1.721;1.8294,.5875,-.0681;.258,-.9494,-1.6414;2.1154,-1.8267,-.296;-1.8529,.6415,1.5298;-1.5414,1.0337,.6785;-.83,1.68,-.7944;.1035,1.7835,-.5148;-2.782,.4243,1.3853;-.8024,.8914,-1.3756;-.4747,-.7064,-2.2473;-.0509,-.5198,-3.094;1.8826,1.5676,-.047;2.0206,1.7928,.8813;1.4218,-1.1561,-.2711;.8455,-1.3816,.5002; 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 CONF12 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 30 293.6950114158 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) -0.0141218629 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965109 0.000000 0.986557 1.550974 0.000000 3.561766 4.324022 3.547440 0.000000 3.550440 3.741995 3.555527 2.703062 0.000000 3.195241 3.561267 3.757187 2.441705 2.455502 0.000000 2.744634 3.185405 1.761017 4.014354 4.128292 5.017164 0.000000 3.122798 3.611535 2.224958 3.481208 3.542927 4.743779 0.987711 0.000000 4.214879 4.729221 3.547729 2.965322 2.968988 4.606532 2.743480 1.758756 0.000000 4.112126 4.772268 3.573717 2.146737 2.960060 4.138687 3.051577 2.166115 0.979959 0.000000 3.241795 3.424749 2.289173 4.837738 4.504377 5.646038 0.965032 1.552404 3.184069 3.712701 0.000000 4.070651 4.447520 3.539661 2.954313 2.140931 4.131171 3.099528 2.187591 0.980032 1.535428 3.429216 0.000000 4.156981 4.250602 3.991747 3.425182 0.981367 3.430922 4.240589 3.567367 2.816393 3.087975 4.449516 1.849371 0.000000 5.024151 5.148662 4.896961 3.730538 1.545953 3.772138 5.096537 4.343537 3.276279 3.461349 5.330515 2.347121 0.965018 0.000000 4.249366 5.066091 4.064907 0.981807 3.393688 3.411373 4.159056 3.540544 2.815913 1.852182 5.011699 3.071115 3.945841 4.168878 0.000000 4.190025 5.095562 4.001699 1.546219 4.121963 3.807340 4.092626 3.647632 3.308504 2.371533 5.019094 3.724940 4.718134 5.043955 0.965115 0.000000 2.719976 3.189900 3.070621 1.802008 1.809682 0.965073 4.146999 3.804924 3.658903 3.230830 4.786762 3.218537 2.775718 3.246884 2.771456 3.222166 0.000000 1.736293 2.249865 2.195207 2.273394 2.262381 1.563583 3.526109 3.400358 3.722400 3.405645 4.147626 3.376435 3.122150 3.803191 3.173780 3.406300 0.988924 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:1.9555,1.4722,.097;2.3096,1.8169,-.732;2.0598,.493,.0364;-1.213,.5046,1.4049;-1.2306,.7398,-1.2879;-1.0131,2.6446,.2463;2.1223,-1.2668,.044;1.1822,-1.5489,-.0663;-.5345,-1.9186,-.1638;-.8625,-1.4721,.6445;2.5807,-1.5971,-.7384;-.8346,-1.325,-.8836;-1.3531,.0641,-1.9889;-2.3067,.0142,-2.1278;-1.4465,-.2845,1.9404;-.8375,-.2705,2.689;-.7526,1.7198,.1564;.2361,1.7109,.1348; 1.5151963 1.3249086 1.1746411 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= 3.27D-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 -458.877923931397 -458.877923931 1 4.572902453660e+02 -1.672589034625e+03 4.627320261434e+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. PT112.100S Fri Sep 30 02:59:08 2022 -19.13007 -19.12416 -19.12339 -19.12287 -19.12219 -19.11337 -1.02703 -1.01521 -1.01314 -1.01013 -1.00008 -0.99282 -0.54426 -0.53402 -0.53119 -0.52883 -0.52733 -0.51793 -0.42886 -0.42121 -0.40322 -0.39806 -0.39483 -0.37672 -0.33043 -0.32517 -0.32341 -0.32142 -0.31948 -0.31417 0.00873 0.05029 0.05683 0.05801 0.08847 0.10446 0.11760 0.12008 0.12316 0.14488 0.14848 0.15656 0.16420 0.16729 0.17853 0.18078 0.18730 0.20416 0.21250 0.21702 0.22862 0.24292 0.24660 0.25022 0.26031 0.27210 0.27851 0.27870 0.28626 0.29001 0.34212 0.37001 0.38858 0.39141 0.44373 0.46166 0.48686 0.51307 0.51922 0.52955 0.54485 0.56307 0.58308 0.60078 0.62165 0.63087 0.63374 0.64967 0.91180 0.94608 0.95545 0.96834 0.99357 1.00571 1.01163 1.02699 1.03080 1.03701 1.04868 1.06439 1.06888 1.08025 1.08705 1.09346 1.10538 1.12281 1.21694 1.23529 1.24139 1.25686 1.27868 1.29150 1.30712 1.32392 1.34418 1.36005 1.37400 1.38945 1.39512 1.41190 1.43247 1.46096 1.48728 1.53911 1.58493 1.58854 1.60179 1.62062 1.63599 1.66926 1.68968 1.71429 1.73250 1.77201 1.79965 1.84290 2.01761 2.02747 2.03148 2.03519 2.05712 2.24053 2.27675 2.30016 2.31258 2.31634 2.37631 2.43135 2.56271 2.57075 2.57872 2.59304 2.60116 2.67505 2.70183 2.71560 2.75198 2.76536 2.77784 2.81935 3.06538 3.06920 3.09303 3.09511 3.10510 3.11795 3.13297 3.13965 3.14237 3.16187 3.17417 3.18491 3.29728 3.30388 3.31384 3.32334 3.33357 3.36524 3.68082 3.68837 3.70009 3.72212 3.73328 3.75436 3.89431 3.89675 3.90948 3.91494 3.92715 3.93345 4.98572 4.99885 5.00582 5.02627 5.03015 5.03834 5.35235 5.37315 5.39203 5.40478 5.44581 5.48868 5.64099 5.65328 5.66153 5.67739 5.68223 5.72544 49.86843 49.88113 49.88461 49.91020 49.93038 49.95602 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 -0.740778 0.316414 0.429573 0.401439 0.403995 0.343197 -0.761705 0.426863 -0.752711 0.375048 0.321325 0.376740 -0.731011 0.321374 -0.716765 0.314348 -0.757627 0.430280 -0.00000 0.2087 5.1728 -1.8079 5.4836 -38.3363 -39.9817 -39.9101 -5.7862 -3.0543 0.2238 1.0731 -0.5723 -0.5008 -5.7862 -3.0543 0.2238 -2.6553 50.6197 23.5735 -0.0622 6.0967 -48.7095 6.1748 -1.3730 -7.6151 -2.8461 -535.5283 -446.0368 -345.5517 -19.9937 3.7826 -45.3921 -1.8060 9.1839 0.9604 -162.4759 -146.1612 -134.5634 6.0950 -33.4463 -1.8442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779239 RMSD=9.818e-09 Dipole=0.5803345,-2.0766738,-0.0715931 Quadrupole=4.2910906,-1.597751,-2.6933396,-0.4298062,-2.3171594,2.1224437 PG=C01 [X(H12O6)] 0 -0.2752322065 -1.5868554347 1.8104444227 0 -0.8177463129 -2.3686943846 1.6496929087 0 -0.8907747599 -0.8210834821 1.7210226475 0 1.829362242 0.5874907129 -0.0681398791 0 0.2579592432 -0.9494455307 -1.6413727784 0 2.1153590955 -1.8266772821 -0.2960032074 0 -1.8528573056 0.6414512277 1.5297929156 0 -1.5414370384 1.0336858128 0.6784746925 0 -0.8299873528 1.6799835337 -0.7944000149 0 0.1035217668 1.783497529 -0.5148185915 0 -2.7819784623 0.4242996777 1.3853440317 0 -0.8024114718 0.8913566349 -1.3755789826 0 -0.474729693 -0.7064083419 -2.247326808 0 -0.0508700489 -0.5197949574 -3.0939548267 0 1.882602136 1.5676248683 -0.0470045168 0 2.0205545627 1.7928352454 0.8812716459 0 1.4218101321 -1.1560544796 -0.271076311 0 0.8454500941 -1.3815654979 0.5002376826 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:-.2752,-1.5869,1.8104;-.8177,-2.3687,1.6497;-.8908,-.8211,1.721;1.8294,.5875,-.0681;.258,-.9494,-1.6414;2.1154,-1.8267,-.296;-1.8529,.6415,1.5298;-1.5414,1.0337,.6785;-.83,1.68,-.7944;.1035,1.7835,-.5148;-2.782,.4243,1.3853;-.8024,.8914,-1.3756;-.4747,-.7064,-2.2473;-.0509,-.5198,-3.094;1.8826,1.5676,-.047;2.0206,1.7928,.8813;1.4218,-1.1561,-.2711;.8455,-1.3816,.5002; 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 CONF12 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 30 293.6950114158 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) -0.0141218629 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965109 0.000000 0.986557 1.550974 0.000000 3.561766 4.324022 3.547440 0.000000 3.550440 3.741995 3.555527 2.703062 0.000000 3.195241 3.561267 3.757187 2.441705 2.455502 0.000000 2.744634 3.185405 1.761017 4.014354 4.128292 5.017164 0.000000 3.122798 3.611535 2.224958 3.481208 3.542927 4.743779 0.987711 0.000000 4.214879 4.729221 3.547729 2.965322 2.968988 4.606532 2.743480 1.758756 0.000000 4.112126 4.772268 3.573717 2.146737 2.960060 4.138687 3.051577 2.166115 0.979959 0.000000 3.241795 3.424749 2.289173 4.837738 4.504377 5.646038 0.965032 1.552404 3.184069 3.712701 0.000000 4.070651 4.447520 3.539661 2.954313 2.140931 4.131171 3.099528 2.187591 0.980032 1.535428 3.429216 0.000000 4.156981 4.250602 3.991747 3.425182 0.981367 3.430922 4.240589 3.567367 2.816393 3.087975 4.449516 1.849371 0.000000 5.024151 5.148662 4.896961 3.730538 1.545953 3.772138 5.096537 4.343537 3.276279 3.461349 5.330515 2.347121 0.965018 0.000000 4.249366 5.066091 4.064907 0.981807 3.393688 3.411373 4.159056 3.540544 2.815913 1.852182 5.011699 3.071115 3.945841 4.168878 0.000000 4.190025 5.095562 4.001699 1.546219 4.121963 3.807340 4.092626 3.647632 3.308504 2.371533 5.019094 3.724940 4.718134 5.043955 0.965115 0.000000 2.719976 3.189900 3.070621 1.802008 1.809682 0.965073 4.146999 3.804924 3.658903 3.230830 4.786762 3.218537 2.775718 3.246884 2.771456 3.222166 0.000000 1.736293 2.249865 2.195207 2.273394 2.262381 1.563583 3.526109 3.400358 3.722400 3.405645 4.147626 3.376435 3.122150 3.803191 3.173780 3.406300 0.988924 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:1.9555,1.4722,.097;2.3096,1.8169,-.732;2.0598,.493,.0364;-1.213,.5046,1.4049;-1.2306,.7398,-1.2879;-1.0131,2.6446,.2463;2.1223,-1.2668,.044;1.1822,-1.5489,-.0663;-.5345,-1.9186,-.1638;-.8625,-1.4721,.6445;2.5807,-1.5971,-.7384;-.8346,-1.325,-.8836;-1.3531,.0641,-1.9889;-2.3067,.0142,-2.1278;-1.4465,-.2845,1.9404;-.8375,-.2705,2.689;-.7526,1.7198,.1564;.2361,1.7109,.1348; 1.5151963 1.3249086 1.1746411 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= 3.27D-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 -458.877923931397 -458.877923931 1 4.572902453660e+02 -1.672589034625e+03 4.627320261434e+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 7.8710 157.52 0.0266 0.000 30 31 0.68843 -458.588668560 2 Singlet-A 7.9561 155.83 0.0188 0.000 27 31 0.10005 29 31 0.66681 3 Singlet-A 8.0324 154.36 0.0538 0.000 26 31 -0.14846 27 31 0.10330 28 31 0.65191 4 Singlet-A 8.0778 153.49 0.0819 0.000 26 31 -0.11696 27 31 0.63796 28 31 -0.13488 29 31 -0.10568 29 32 -0.11635 5 Singlet-A 8.1119 152.84 0.1345 0.000 26 31 0.65000 27 31 0.15075 28 31 0.12441 6 Singlet-A 8.2373 150.52 0.1331 0.000 25 31 0.67719 7 Singlet-A 9.0340 137.24 0.0225 0.000 27 32 -0.10650 28 31 -0.12861 28 32 0.13603 29 32 0.33735 30 32 0.50615 30 34 0.11601 8 Singlet-A 9.0979 136.28 0.0137 0.000 27 32 -0.23653 27 34 0.13198 28 32 0.29536 28 33 0.10237 28 34 -0.20084 29 31 -0.13619 29 32 -0.30257 29 34 0.32879 30 32 0.11563 9 Singlet-A 9.1246 135.88 0.0135 0.000 27 31 0.12561 27 33 -0.20187 27 34 0.11355 28 32 0.24557 28 33 -0.20634 28 34 0.17051 29 32 0.18634 29 34 0.10365 30 32 -0.17744 30 33 0.36747 30 34 -0.18418 10 Singlet-A 9.1822 135.03 0.0258 0.000 26 32 -0.12140 27 32 -0.25731 28 32 0.17424 29 32 0.33597 30 32 -0.32829 30 33 -0.32439 11 Singlet-A 9.2285 134.35 0.0255 0.000 26 31 -0.13553 26 32 0.41949 26 33 -0.10012 27 32 -0.10184 28 32 -0.11213 28 33 0.19853 29 33 0.21479 30 32 -0.22550 30 34 0.24376 12 Singlet-A 9.2770 133.65 0.0419 0.000 24 31 0.12751 26 32 -0.24893 30 33 0.29844 30 34 0.52217 13 Singlet-A 9.3246 132.96 0.0074 0.000 26 32 -0.11502 27 32 -0.15721 27 33 0.26773 27 34 -0.16504 28 32 -0.13937 28 33 0.23346 28 34 -0.18647 29 34 0.12403 30 33 0.35317 30 34 -0.26816 14 Singlet-A 9.3659 132.38 0.0207 0.000 25 32 0.19299 25 33 0.15701 25 34 0.10522 25 35 0.13254 26 32 -0.20818 26 33 -0.27003 26 34 -0.14316 27 32 0.18893 27 34 0.11888 29 32 0.13834 29 33 0.26922 29 34 0.28800 30 33 -0.10372 15 Singlet-A 9.4171 131.66 0.0203 0.000 24 31 -0.20999 27 32 0.18379 27 34 -0.18397 28 32 0.40894 28 33 0.29872 28 34 0.15147 29 32 -0.10232 29 34 -0.20124 16 Singlet-A 9.4550 131.13 0.0023 0.000 24 31 -0.12729 25 32 0.21209 26 32 0.17918 26 33 0.12782 26 34 0.10457 27 32 0.38552 27 33 0.10712 28 34 -0.28311 29 32 0.20265 29 33 -0.25812 17 Singlet-A 9.4890 130.66 0.0188 0.000 25 32 0.40900 25 33 0.14225 25 34 0.14319 25 35 0.11287 26 33 -0.20385 27 32 -0.20712 29 33 -0.23828 29 34 -0.28381 18 Singlet-A 9.5041 130.45 0.0148 0.000 24 31 0.29225 25 32 -0.20538 26 32 0.24261 26 33 -0.14038 26 34 -0.10922 27 32 0.13973 27 33 0.21534 28 32 0.24493 28 33 -0.20531 28 34 -0.21817 29 33 0.18593 19 Singlet-A 9.5196 130.24 0.0383 0.000 24 31 -0.22731 25 33 0.44405 25 34 0.18261 26 33 0.22468 26 34 0.19018 27 33 0.14486 28 33 -0.15580 29 33 0.13937 20 Singlet-A 9.5466 129.87 0.0205 0.000 24 31 0.10935 25 32 0.33554 26 33 0.19158 26 34 0.15764 27 33 -0.21700 27 34 -0.22352 28 33 -0.16901 28 34 -0.19393 29 33 0.30548 PT2496.400S Fri Sep 30 03:04:52 2022 -19.13007 -19.12416 -19.12339 -19.12287 -19.12219 -19.11337 -1.02703 -1.01521 -1.01314 -1.01013 -1.00008 -0.99282 -0.54426 -0.53402 -0.53119 -0.52883 -0.52733 -0.51793 -0.42886 -0.42121 -0.40322 -0.39806 -0.39483 -0.37672 -0.33043 -0.32517 -0.32341 -0.32142 -0.31948 -0.31417 0.00873 0.05029 0.05683 0.05801 0.08847 0.10446 0.11760 0.12008 0.12316 0.14488 0.14848 0.15656 0.16420 0.16729 0.17853 0.18078 0.18730 0.20416 0.21250 0.21702 0.22862 0.24292 0.24660 0.25022 0.26031 0.27210 0.27851 0.27870 0.28626 0.29001 0.34212 0.37001 0.38858 0.39141 0.44373 0.46166 0.48686 0.51307 0.51922 0.52955 0.54485 0.56307 0.58308 0.60078 0.62165 0.63087 0.63374 0.64967 0.91180 0.94608 0.95545 0.96834 0.99357 1.00571 1.01163 1.02699 1.03080 1.03701 1.04868 1.06439 1.06888 1.08025 1.08705 1.09346 1.10538 1.12281 1.21694 1.23529 1.24139 1.25686 1.27868 1.29150 1.30712 1.32392 1.34418 1.36005 1.37400 1.38945 1.39512 1.41190 1.43247 1.46096 1.48728 1.53911 1.58493 1.58854 1.60179 1.62062 1.63599 1.66926 1.68968 1.71429 1.73250 1.77201 1.79965 1.84290 2.01761 2.02747 2.03148 2.03519 2.05712 2.24053 2.27675 2.30016 2.31258 2.31634 2.37631 2.43135 2.56271 2.57075 2.57872 2.59304 2.60116 2.67505 2.70183 2.71560 2.75198 2.76536 2.77784 2.81935 3.06538 3.06920 3.09303 3.09511 3.10510 3.11795 3.13297 3.13965 3.14237 3.16187 3.17417 3.18491 3.29728 3.30388 3.31384 3.32334 3.33357 3.36524 3.68082 3.68837 3.70009 3.72212 3.73328 3.75436 3.89431 3.89675 3.90948 3.91494 3.92715 3.93345 4.98572 4.99885 5.00582 5.02627 5.03015 5.03834 5.35235 5.37315 5.39203 5.40478 5.44581 5.48868 5.64099 5.65328 5.66153 5.67739 5.68223 5.72544 49.86843 49.88113 49.88461 49.91020 49.93038 49.95602 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 -0.740778 0.316414 0.429573 0.401439 0.403995 0.343197 -0.761705 0.426863 -0.752711 0.375048 0.321325 0.376740 -0.731011 0.321374 -0.716765 0.314348 -0.757627 0.430280 -0.00000 0.2087 5.1728 -1.8079 5.4836 -38.3363 -39.9817 -39.9101 -5.7862 -3.0543 0.2238 1.0731 -0.5723 -0.5008 -5.7862 -3.0543 0.2238 -2.6553 50.6197 23.5735 -0.0622 6.0967 -48.7095 6.1748 -1.3730 -7.6151 -2.8461 -535.5283 -446.0368 -345.5517 -19.9937 3.7826 -45.3921 -1.8060 9.1839 0.9604 -162.4759 -146.1612 -134.5634 6.0950 -33.4463 -1.8442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779239 RMSD=9.818e-09 PG=C01 [X(H12O6)] 0 -0.2752322065 -1.5868554347 1.8104444227 0 -0.8177463129 -2.3686943846 1.6496929087 0 -0.8907747599 -0.8210834821 1.7210226475 0 1.829362242 0.5874907129 -0.0681398791 0 0.2579592432 -0.9494455307 -1.6413727784 0 2.1153590955 -1.8266772821 -0.2960032074 0 -1.8528573056 0.6414512277 1.5297929156 0 -1.5414370384 1.0336858128 0.6784746925 0 -0.8299873528 1.6799835337 -0.7944000149 0 0.1035217668 1.783497529 -0.5148185915 0 -2.7819784623 0.4242996777 1.3853440317 0 -0.8024114718 0.8913566349 -1.3755789826 0 -0.474729693 -0.7064083419 -2.247326808 0 -0.0508700489 -0.5197949574 -3.0939548267 0 1.882602136 1.5676248683 -0.0470045168 0 2.0205545627 1.7928352454 0.8812716459 0 1.4218101321 -1.1560544796 -0.271076311 0 0.8454500941 -1.3815654979 0.5002376826 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:-.2752,-1.5869,1.8104;-.8177,-2.3687,1.6497;-.8908,-.8211,1.721;1.8294,.5875,-.0681;.258,-.9494,-1.6414;2.1154,-1.8267,-.296;-1.8529,.6415,1.5298;-1.5414,1.0337,.6785;-.83,1.68,-.7944;.1035,1.7835,-.5148;-2.782,.4243,1.3853;-.8024,.8914,-1.3756;-.4747,-.7064,-2.2473;-.0509,-.5198,-3.094;1.8826,1.5676,-.047;2.0206,1.7928,.8813;1.4218,-1.1561,-.2711;.8455,-1.3816,.5002; 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 CONF12 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 30 293.6950114158 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) -0.0141218629 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965109 0.000000 0.986557 1.550974 0.000000 3.561766 4.324022 3.547440 0.000000 3.550440 3.741995 3.555527 2.703062 0.000000 3.195241 3.561267 3.757187 2.441705 2.455502 0.000000 2.744634 3.185405 1.761017 4.014354 4.128292 5.017164 0.000000 3.122798 3.611535 2.224958 3.481208 3.542927 4.743779 0.987711 0.000000 4.214879 4.729221 3.547729 2.965322 2.968988 4.606532 2.743480 1.758756 0.000000 4.112126 4.772268 3.573717 2.146737 2.960060 4.138687 3.051577 2.166115 0.979959 0.000000 3.241795 3.424749 2.289173 4.837738 4.504377 5.646038 0.965032 1.552404 3.184069 3.712701 0.000000 4.070651 4.447520 3.539661 2.954313 2.140931 4.131171 3.099528 2.187591 0.980032 1.535428 3.429216 0.000000 4.156981 4.250602 3.991747 3.425182 0.981367 3.430922 4.240589 3.567367 2.816393 3.087975 4.449516 1.849371 0.000000 5.024151 5.148662 4.896961 3.730538 1.545953 3.772138 5.096537 4.343537 3.276279 3.461349 5.330515 2.347121 0.965018 0.000000 4.249366 5.066091 4.064907 0.981807 3.393688 3.411373 4.159056 3.540544 2.815913 1.852182 5.011699 3.071115 3.945841 4.168878 0.000000 4.190025 5.095562 4.001699 1.546219 4.121963 3.807340 4.092626 3.647632 3.308504 2.371533 5.019094 3.724940 4.718134 5.043955 0.965115 0.000000 2.719976 3.189900 3.070621 1.802008 1.809682 0.965073 4.146999 3.804924 3.658903 3.230830 4.786762 3.218537 2.775718 3.246884 2.771456 3.222166 0.000000 1.736293 2.249865 2.195207 2.273394 2.262381 1.563583 3.526109 3.400358 3.722400 3.405645 4.147626 3.376435 3.122150 3.803191 3.173780 3.406300 0.988924 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:1.9555,1.4722,.097;2.3096,1.8169,-.732;2.0598,.493,.0364;-1.213,.5046,1.4049;-1.2306,.7398,-1.2879;-1.0131,2.6446,.2463;2.1223,-1.2668,.044;1.1822,-1.5489,-.0663;-.5345,-1.9186,-.1638;-.8625,-1.4721,.6445;2.5807,-1.5971,-.7384;-.8346,-1.325,-.8836;-1.3531,.0641,-1.9889;-2.3067,.0142,-2.1278;-1.4465,-.2845,1.9404;-.8375,-.2705,2.689;-.7526,1.7198,.1564;.2361,1.7109,.1348; 1.5151963 1.3249086 1.1746411 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= 2.01D-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 -458.882654324414 -458.894304317499 -0.011649993086 -458.894359335128 -0.000055017628 -458.894370138839 -0.000010803711 -458.894376194498 -0.000006055659 -458.894376234027 -0.000000039529 -458.894376246266 -0.000000012239 -458.894376246452 -0.000000000186 -458.894376246 8 4.572500975077e+02 -1.672696279813e+03 4.628629668737e+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. PT799.700S Fri Sep 30 03:06:41 2022 -19.12975 -19.12392 -19.12321 -19.12272 -19.12195 -19.11316 -1.02607 -1.01416 -1.01207 -1.00899 -0.99900 -0.99167 -0.54319 -0.53286 -0.53006 -0.52772 -0.52618 -0.51680 -0.42889 -0.42131 -0.40356 -0.39830 -0.39504 -0.37702 -0.33063 -0.32537 -0.32369 -0.32170 -0.31969 -0.31442 0.00765 0.04847 0.05526 0.05640 0.08668 0.10314 0.11654 0.11871 0.12234 0.14372 0.14771 0.15531 0.16251 0.16540 0.17623 0.17895 0.18487 0.20128 0.20942 0.21524 0.22410 0.23785 0.24375 0.24570 0.25560 0.26522 0.27505 0.27703 0.28440 0.28795 0.33307 0.35600 0.36826 0.37455 0.43361 0.44218 0.47024 0.49003 0.49757 0.50610 0.51548 0.52783 0.53565 0.54902 0.56043 0.56998 0.59005 0.59799 0.60524 0.62936 0.63200 0.64662 0.66158 0.68257 0.68861 0.70601 0.72961 0.74902 0.75985 0.76879 0.80811 0.81965 0.83212 0.84319 0.84483 0.86206 0.87015 0.87811 0.89667 0.90200 0.90822 0.92734 0.93615 0.94187 0.95296 0.96236 0.96773 0.99385 1.00579 1.02263 1.03012 1.03100 1.04337 1.05707 1.06539 1.07278 1.07864 1.09053 1.10076 1.11269 1.12253 1.13636 1.16025 1.18252 1.19377 1.20277 1.23534 1.24102 1.25295 1.26399 1.29354 1.30953 1.32266 1.32669 1.34333 1.36613 1.37515 1.40655 1.42288 1.43600 1.44860 1.49900 1.52522 1.53407 1.54146 1.56560 1.57489 1.58954 1.59636 1.61155 1.63017 1.65063 1.65961 1.73492 1.75982 1.81114 1.83725 1.84831 1.88793 2.02239 2.03281 2.14231 2.17052 2.19961 2.22340 2.24025 2.28655 2.32364 2.67973 2.70219 2.72161 2.73199 2.74146 2.76413 2.77232 2.79615 2.83993 2.86532 2.88649 2.95102 3.08311 3.10283 3.12652 3.14041 3.15120 3.18557 3.18922 3.21712 3.24274 3.26298 3.27083 3.30734 3.31290 3.32578 3.33854 3.36350 3.39008 3.41202 3.42156 3.45226 3.47003 3.47650 3.48079 3.50067 3.51099 3.53935 3.55093 3.56537 3.57875 3.62666 3.78045 3.80323 3.83183 3.85031 3.87977 3.95071 4.01020 4.01808 4.03125 4.04097 4.06025 4.12113 4.13509 4.14455 4.17235 4.18303 4.22679 4.24047 4.31676 4.32719 4.33428 4.34428 4.37305 4.38462 4.63721 4.64148 4.64572 4.64974 4.65463 4.76079 4.83609 4.83795 4.85555 4.86057 4.88367 4.89539 5.01298 5.01882 5.02996 5.04927 5.06563 5.14018 5.14895 5.15172 5.16612 5.19651 5.21821 5.24861 5.26582 5.27467 5.28580 5.29442 5.30482 5.31097 5.32781 5.37033 5.37442 5.38190 5.39032 5.41604 5.42364 5.43187 5.44718 5.45514 5.47314 5.56643 5.56902 5.58206 5.58570 5.59719 5.60295 5.60454 5.61352 5.68102 5.69247 5.70039 5.72655 5.74258 5.77136 5.79043 5.81545 5.88263 5.89011 5.94406 6.92530 6.93666 6.95190 6.97164 6.98507 6.99966 7.00480 7.00889 7.04916 7.06093 7.08339 7.14322 14.35344 14.35534 14.37725 14.38118 14.38337 14.38955 14.39072 14.39685 14.40487 14.40914 14.41939 14.44248 14.45018 14.45509 14.46187 14.46826 14.48299 14.48951 14.66452 14.66725 14.67247 14.68253 14.68449 14.69178 15.05607 15.06019 15.06302 15.07017 15.07310 15.08662 49.99832 50.00550 50.01015 50.01666 50.05684 50.07035 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 -0.789550 0.292454 0.495455 0.466777 0.465130 0.302331 -0.814385 0.505523 -0.825468 0.414475 0.298027 0.415375 -0.770115 0.292102 -0.764060 0.287068 -0.761637 0.490497 -0.00000 0.2140 4.9692 -1.7154 5.2613 -37.9865 -39.4934 -39.4714 -5.5124 -2.9284 0.2302 0.9972 -0.5096 -0.4876 -5.5124 -2.9284 0.2302 -2.6071 49.1235 22.4337 -0.0334 5.7853 -46.7032 6.0099 -1.9481 -7.2065 -2.6862 -532.6275 -441.2388 -341.8149 -19.6709 3.4753 -43.3420 -1.2738 9.1635 0.6136 -161.1831 -144.5292 -134.1522 5.8184 -32.7131 -0.6998 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8943762 RMSD=8.532e-09 Dipole=0.5598105,-1.9919194,-0.0595576 Quadrupole=4.1047522,-1.5139704,-2.5907817,-0.4235635,-2.1973852,2.0109184 PG=C01 [X(H12O6)] 0 -0.2752322065 -1.5868554347 1.8104444227 0 -0.8177463129 -2.3686943846 1.6496929087 0 -0.8907747599 -0.8210834821 1.7210226475 0 1.829362242 0.5874907129 -0.0681398791 0 0.2579592432 -0.9494455307 -1.6413727784 0 2.1153590955 -1.8266772821 -0.2960032074 0 -1.8528573056 0.6414512277 1.5297929156 0 -1.5414370384 1.0336858128 0.6784746925 0 -0.8299873528 1.6799835337 -0.7944000149 0 0.1035217668 1.783497529 -0.5148185915 0 -2.7819784623 0.4242996777 1.3853440317 0 -0.8024114718 0.8913566349 -1.3755789826 0 -0.474729693 -0.7064083419 -2.247326808 0 -0.0508700489 -0.5197949574 -3.0939548267 0 1.882602136 1.5676248683 -0.0470045168 0 2.0205545627 1.7928352454 0.8812716459 0 1.4218101321 -1.1560544796 -0.271076311 0 0.8454500941 -1.3815654979 0.5002376826