Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF40 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0224,-1.0104,.5145;-2.7844,-1.5964,.4767;-1.2707,-1.4986,.1103;1.2536,-1.0716,.7921;-.8103,.4537,2.5288;-.9379,1.3451,2.1894;-1.5255,1.3982,-.8355;-1.8346,.581,-.4026;-1.3362,-.1041,1.9244;-.8773,1.7507,-.2172;1.6006,-.3878,1.3875;.8,-.0323,1.823;2.3408,1.3512,-.5785;2.0993,.7657,.1749;1.8245,2.1498,-.4313;.2459,-1.9743,-.5936;.3695,-1.2872,-1.2946;.3417,-2.8265,-1.0299;.5354,.1065,-2.2825;-.2508,.5747,-1.9422;1.2664,.5366,-1.7914; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071409/Gau-33512.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071409/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF40 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 4 5 5 5 7 7 7 11 11 13 13 13 16 16 17 19 19 2 3 8 9 16 11 16 6 9 12 8 10 20 12 14 14 15 21 17 18 19 20 21 0.962 0.9833 1.8463 1.811 1.7384 0.9708 1.9367 0.9623 0.9762 1.8242 0.9751 0.9626 1.8783 0.9782 1.7464 0.9842 0.9623 1.8136 0.9893 0.9621 1.7164 0.9763 0.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 8 11 6 6 9 8 8 10 4 4 12 14 14 15 3 3 3 4 4 17 17 17 20 7 1 1 1 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 20 3 8 9 8 9 9 16 9 12 12 10 20 20 12 14 14 15 21 21 4 17 18 17 18 18 20 21 21 19 106.6726 125.8778 129.4614 98.3961 106.1933 85.2285 162.3876 103.8569 103.1435 94.8101 103.6042 96.2706 94.7042 103.6823 98.128 107.6235 104.1791 95.7005 99.0391 92.0991 101.8808 120.8511 96.7882 133.2777 106.3475 96.369 98.0469 102.4445 164.1944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 11 16 13 1 1 1 5 11 16 13 3 8 9 12 14 17 21 3 8 9 12 14 17 21 16 7 5 11 13 19 19 16 7 5 11 13 19 19 10 6 4 3 7 5 4 10 6 4 3 7 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.6663 169.8904 172.8376 177.3557 169.7401 171.8313 176.2765 168.7694 170.8985 182.1445 185.3945 178.9888 169.428 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 3 3 8 8 2 2 3 3 9 9 2 2 2 8 8 8 9 9 9 16 16 11 11 11 6 6 9 9 8 10 4 4 12 12 14 14 15 15 3 3 4 4 18 18 17 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 16 19 19 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 11 11 16 16 16 11 11 11 11 20 20 13 13 13 13 19 19 19 19 19 19 19 19 19 19 20 20 6 12 6 12 6 12 10 20 10 20 10 20 4 17 18 4 17 18 4 17 18 12 14 3 17 18 4 14 4 14 19 19 15 21 15 21 17 20 17 20 20 21 20 21 20 21 7 7 -117.257 139.7566 113.1276 10.1412 16.3094 -86.677 157.5745 -107.4853 -85.3244 9.6158 20.3817 115.3218 -144.4873 118.8447 1.532 84.325 -12.3429 -129.6556 -1.0165 -97.6844 145.0029 56.2423 -54.2165 -57.0974 45.1323 165.2261 -111.481 -9.5748 -6.5439 95.3623 -69.0031 35.2657 118.6093 18.6266 12.0798 -87.9029 -17.4393 79.3807 -122.0355 -25.2155 5.6021 108.5494 -86.775 16.1723 133.9111 -123.1415 54.9494 -44.773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 396.0043692642 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 48 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00158 0.00181 0.00358 0.00383 0.00581 0.00628 0.00759 0.00868 0.01030 0.01188 0.01480 0.01798 0.01967 0.02336 0.02485 0.03071 0.03534 0.03952 0.04102 0.04452 0.04661 0.04785 0.05198 0.05549 0.05726 0.05821 0.06174 0.06328 0.06449 0.06536 0.06984 0.07223 0.07279 0.07713 0.08213 0.08527 0.09104 0.09904 0.10474 0.11366 0.12607 0.13679 0.44862 0.46210 0.48736 0.49551 0.50326 0.51083 0.51700 0.52134 0.54081 0.55033 0.55076 0.55712 0.57388 0.69133 -3.77197930e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.82292 1.85790 3.43277 3.42445 3.37725 1.84575 3.55420 1.82476 1.85157 3.47895 1.85168 1.82474 3.48106 1.85278 3.37364 1.86262 1.82360 3.45310 1.86845 1.82329 3.32901 1.85287 1.85389 1.86832 2.19897 2.23296 1.79781 1.87018 1.42753 2.87945 1.82432 1.87889 1.65066 1.82424 1.69635 1.84977 1.81069 1.70913 1.80658 1.83651 1.66307 1.92876 1.61536 1.76811 2.15606 1.69992 2.26609 1.86178 1.71808 1.72089 1.82658 3.00409 2.84447 3.08160 2.97283 3.00203 3.05965 2.91485 2.98286 3.02375 2.96686 3.04787 3.11482 3.26767 3.12524 3.16266 -2.15692 2.24565 1.88427 0.00366 0.11850 -1.76211 2.17910 -2.24152 -1.97731 -0.11474 -0.12808 1.73449 -2.31219 2.27277 0.20953 1.61149 -0.08674 -2.14997 0.17523 -1.52300 2.69695 0.91633 -0.93500 -1.09483 0.68107 2.75834 -1.79835 -0.04724 0.04975 1.80086 -0.10775 1.76674 2.43971 0.48792 0.59842 -1.35338 -0.45201 1.28412 -2.32806 -0.59193 0.07258 1.91211 -1.54533 0.29420 2.36726 -2.07639 0.10719 -1.65991 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00015 0.00166 0.00127 0.00211 0.00006 -0.00194 0.00005 -0.00002 0.00324 -0.00020 -0.00002 -0.00038 -0.00016 0.00230 -0.00017 -0.00000 -0.00103 0.00018 -0.00001 -0.00180 0.00007 0.00010 -0.00037 0.00293 -0.00115 -0.00128 -0.00075 0.00049 0.00066 -0.00018 -0.00626 -0.00136 0.00006 0.00133 -0.00081 0.00011 0.00058 -0.00219 0.00000 0.00083 0.00590 -0.00096 0.00013 0.00058 0.00166 -0.00111 0.00021 -0.00127 0.00136 -0.00074 0.00073 0.00120 0.00081 0.00057 0.00008 -0.00002 -0.00004 -0.00040 0.00095 -0.00139 -0.00098 -0.00247 -0.00062 -0.00076 -0.00206 -0.01056 -0.00384 -0.00811 -0.00139 -0.00687 -0.00014 0.00429 0.00362 0.00385 0.00317 0.00343 0.00275 0.00258 0.00096 0.00008 0.00019 -0.00142 -0.00230 -0.00019 -0.00180 -0.00269 0.00378 0.00589 -0.00189 -0.00177 -0.00044 0.00252 0.00242 0.00103 0.00093 -0.03700 -0.03665 0.00048 -0.00612 0.00050 -0.00610 0.00540 0.00429 0.00426 0.00316 -0.00288 -0.00366 -0.00207 -0.00285 -0.00173 -0.00251 0.03714 0.03623 -0.00002 0.00011 -0.00161 -0.00079 -0.00162 -0.00008 0.00229 -0.00005 -0.00004 -0.00292 0.00020 0.00001 0.00028 0.00013 -0.00230 0.00016 0.00000 0.00128 -0.00022 0.00001 0.00205 -0.00008 -0.00013 0.00033 -0.00351 0.00158 0.00114 0.00113 -0.00058 -0.00083 0.00020 0.00610 0.00122 -0.00007 -0.00157 0.00102 -0.00003 -0.00047 0.00222 -0.00004 -0.00077 -0.00617 0.00060 -0.00014 -0.00065 -0.00145 0.00138 -0.00023 0.00112 -0.00128 0.00076 -0.00054 -0.00120 -0.00087 -0.00088 0.00013 0.00005 -0.00007 0.00023 -0.00096 0.00165 0.00113 0.00231 0.00050 0.00073 0.00217 0.01092 0.00443 0.00771 0.00122 0.00664 0.00015 -0.00389 -0.00301 -0.00400 -0.00312 -0.00321 -0.00233 -0.00327 -0.00183 -0.00087 0.00001 0.00146 0.00241 0.00049 0.00193 0.00289 -0.00260 -0.00479 0.00080 0.00064 -0.00034 -0.00271 -0.00245 -0.00122 -0.00097 0.03399 0.03361 -0.00067 0.00619 -0.00082 0.00604 -0.00542 -0.00448 -0.00422 -0.00328 0.00257 0.00335 0.00211 0.00289 0.00132 0.00210 -0.03408 -0.03322 -0.00000 -0.00005 0.00004 0.00048 0.00049 -0.00002 0.00035 -0.00000 -0.00005 0.00031 0.00000 -0.00001 -0.00009 -0.00004 0.00000 -0.00001 -0.00000 0.00024 -0.00003 -0.00000 0.00026 0.00000 -0.00003 -0.00004 -0.00057 0.00043 -0.00014 0.00038 -0.00009 -0.00017 0.00004 -0.00016 -0.00015 -0.00001 -0.00021 0.00022 0.00008 0.00011 0.00003 -0.00003 0.00007 -0.00028 -0.00036 -0.00000 -0.00007 0.00022 0.00027 -0.00002 -0.00014 0.00007 0.00003 0.00023 -0.00001 -0.00007 -0.00030 0.00021 0.00005 -0.00010 -0.00017 -0.00002 0.00027 0.00017 -0.00017 -0.00011 -0.00003 0.00012 0.00036 0.00060 -0.00041 -0.00017 -0.00023 0.00001 0.00040 0.00061 -0.00015 0.00007 0.00023 0.00044 -0.00069 -0.00087 -0.00079 0.00021 0.00003 0.00011 0.00030 0.00013 0.00020 0.00118 0.00110 -0.00110 -0.00113 -0.00079 -0.00018 -0.00003 -0.00019 -0.00004 -0.00301 -0.00304 -0.00019 0.00007 -0.00032 -0.00006 -0.00002 -0.00017 0.00004 -0.00011 -0.00032 -0.00031 0.00002 0.00004 -0.00042 -0.00040 0.00306 0.00301 1.82292 1.85786 3.43281 3.42493 3.37774 1.84573 3.55455 1.82476 1.85152 3.47926 1.85168 1.82473 3.48097 1.85275 3.37364 1.86261 1.82360 3.45334 1.86841 1.82328 3.32927 1.85287 1.85386 1.86828 2.19840 2.23339 1.79767 1.87056 1.42745 2.87928 1.82436 1.87873 1.65051 1.82423 1.69614 1.84998 1.81077 1.70924 1.80661 1.83648 1.66314 1.92848 1.61500 1.76811 2.15599 1.70014 2.26636 1.86175 1.71794 1.72096 1.82661 3.00432 2.84446 3.08154 2.97253 3.00224 3.05970 2.91476 2.98269 3.02374 2.96713 3.04804 3.11466 3.26756 3.12522 3.16278 -2.15656 2.24625 1.88386 0.00349 0.11828 -1.76210 2.17950 -2.24090 -1.97746 -0.11467 -0.12785 1.73494 -2.31288 2.27190 0.20874 1.61170 -0.08670 -2.14987 0.17554 -1.52287 2.69715 0.91751 -0.93390 -1.09592 0.67994 2.75755 -1.79853 -0.04727 0.04956 1.80082 -0.11076 1.76369 2.43952 0.48798 0.59810 -1.35343 -0.45203 1.28395 -2.32802 -0.59204 0.07226 1.91180 -1.54530 0.29424 2.36685 -2.07680 0.11025 -1.65690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000887 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.510270e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 4 5 5 5 7 7 7 11 11 13 13 13 16 16 17 19 19 2 3 8 9 16 11 16 6 9 12 8 10 20 12 14 14 15 21 17 18 19 20 21 0.9646 0.9832 1.8165 1.8121 1.7872 0.9767 1.8808 0.9656 0.9798 1.841 0.9799 0.9656 1.8421 0.9805 1.7853 0.9857 0.965 1.8273 0.9887 0.9648 1.7616 0.9805 0.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 8 11 6 6 9 8 8 10 4 4 12 14 14 15 3 3 3 4 4 17 17 17 20 7 1 1 1 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 20 3 8 9 8 9 9 16 9 12 12 10 20 20 12 14 14 15 21 21 4 17 18 17 18 18 20 21 21 19 107.0468 125.9918 127.9393 103.0068 107.1534 81.7916 164.9804 104.5257 107.6525 94.5758 104.5212 97.1936 105.9838 103.7449 97.9261 103.5095 105.2242 95.287 110.5099 92.5531 101.3053 123.5329 97.3985 129.8377 106.672 98.4386 98.5998 104.6552 172.1215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 5 11 16 13 1 1 1 5 11 16 3 8 9 12 14 17 21 3 8 9 12 14 17 16 7 5 11 13 19 19 16 7 5 11 13 19 10 6 4 3 7 5 4 10 6 4 3 7 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 162.976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.5627 170.3306 172.0034 175.305 167.0088 170.9053 173.2483 169.9886 174.6302 178.4661 187.2239 179.0633 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 3 3 8 8 2 2 3 3 9 9 2 2 2 8 8 8 9 9 9 16 16 11 11 11 6 6 9 9 8 10 4 4 12 12 14 14 15 15 3 3 4 4 18 18 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 16 19 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 11 11 16 16 16 11 11 11 11 20 20 13 13 13 13 19 19 19 19 19 19 19 19 19 19 20 6 12 6 12 6 12 10 20 10 20 10 20 4 17 18 4 17 18 4 17 18 12 14 3 17 18 4 14 4 14 19 19 15 21 15 21 17 20 17 20 20 21 20 21 20 21 7 -123.5824 128.6664 107.9607 0.2095 6.7898 -100.9613 124.853 -128.4294 -113.2915 -6.574 -7.3384 99.3792 -132.4786 130.22 12.0052 92.3318 -4.9696 -123.1844 10.0401 -87.2613 154.5239 52.5018 -53.5716 -62.729 39.0226 158.0411 -103.0376 -2.7069 2.8506 103.1814 -6.1737 101.2266 139.785 27.9556 34.2868 -77.5427 -25.8983 73.5745 -133.3882 -33.9153 4.1586 109.5558 -88.5407 16.8565 135.6342 -118.9686 6.1418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0196012301 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0224,-1.0104,.5145;-2.7844,-1.5964,.4767;-1.2706,-1.4986,.1103;1.2537,-1.0716,.7921;-.8103,.4537,2.5288;-.9379,1.3451,2.1894;-1.5255,1.3982,-.8354;-1.8346,.581,-.4026;-1.3363,-.1041,1.9244;-.8773,1.7507,-.2172;1.6006,-.3878,1.3875;.8,-.0323,1.823;2.3408,1.3512,-.5785;2.0993,.7657,.1749;1.8245,2.1498,-.4313;.2459,-1.9743,-.5936;.3695,-1.2872,-1.2945;.3417,-2.8265,-1.0299;.5354,.1065,-2.2825;-.2508,.5747,-1.9422;1.2664,.5366,-1.7914; 0.000000 0.962023 0.000000 0.983277 1.560482 0.000000 3.288326 4.084182 2.649403 0.000000 2.769457 3.508708 3.142045 3.098750 0.000000 3.087060 3.872430 3.538428 3.549055 0.962337 0.000000 2.805461 3.503437 3.057938 4.058600 3.566739 3.081896 0.000000 1.846294 2.533017 2.214902 3.700712 3.107781 2.847219 0.975067 0.000000 1.811041 2.533767 2.289090 2.987587 0.976232 1.526146 3.147896 2.476368 0.000000 3.077337 3.914230 3.289359 3.677586 3.037594 2.441316 0.962608 1.522799 2.870013 0.000000 3.778296 4.638769 3.333050 0.970789 2.796931 3.176459 4.231267 3.992901 2.998949 3.645273 0.000000 3.261089 4.136059 3.061225 1.532483 1.824152 2.247659 3.810694 3.502897 2.139909 3.186618 0.978180 0.000000 5.080280 6.005774 4.651743 2.988344 4.515545 4.290862 3.875132 4.249489 4.680068 3.262906 2.727120 3.170937 0.000000 4.500908 5.433324 4.060548 2.114644 3.755552 3.690390 3.815742 3.980326 3.952279 3.159765 1.746392 2.245244 0.984182 0.000000 5.067470 6.008283 4.814953 3.492777 4.310554 3.891859 3.456918 3.981258 4.540841 2.739472 3.130092 3.300374 0.962280 1.535763 0.000000 2.702296 3.235911 1.738358 1.936704 4.093951 4.490638 3.817094 3.300676 3.513070 3.908822 2.877022 3.149375 3.930371 3.396077 4.418823 0.000000 3.011754 3.630424 2.169932 2.276482 4.363570 4.558181 3.318646 3.023883 3.830300 3.456036 3.085136 3.388085 3.370462 3.060361 3.830763 0.989258 0.000000 3.357396 3.681705 2.379680 2.689092 4.975017 5.422529 4.622969 4.091474 4.353709 4.805891 3.657335 4.019516 4.653306 4.176660 5.226823 0.962108 1.562070 0.000000 3.951334 4.640452 3.400567 3.370018 5.008000 4.868610 2.830160 3.062031 4.609277 2.994114 3.853331 4.116329 2.777165 2.986477 3.043598 2.695504 1.716388 3.195104 0.000000 3.418539 4.121110 3.090544 3.528409 4.507464 4.258657 1.878295 2.208807 4.072995 2.179717 3.929471 3.955853 3.029693 3.168777 3.011658 2.926176 2.066598 3.570836 0.976257 0.000000 4.304244 5.109070 3.767666 3.043165 4.794124 4.621685 3.074239 3.398069 4.581637 2.923654 3.327427 3.688453 1.813611 2.147647 2.182553 2.963200 2.092246 3.570021 0.980075 1.525121 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0843,-.9913,.2894;-2.7764,-1.589,.5882;-1.3793,-1.0111,.9745;.2278,1.0425,1.4429;-2.0453,1.6388,-.5769;-1.7317,1.5149,-1.4783;-.3336,-1.2002,-1.8929;-1.0194,-1.2277,-1.2002;-2.2078,.7303,-.2589;-.1337,-.2623,-1.9764;.2884,1.8746,.9465;-.5032,1.8596,.3721;2.4437,1.1502,-.5592;1.6685,1.4709,-.0446;2.1451,1.1726,-1.4737;.0926,-.8387,1.8831;.7696,-1.1589,1.2368;.2339,-1.3383,2.6931;1.8153,-1.5118,-.0778;1.1182,-1.5668,-.759;2.1733,-.6097,-.2143; 1.2893989 1.0451153 0.9180201 -19.12959 -19.12765 -19.12515 -19.12486 -19.12057 -19.11636 -19.11487 -1.03126 -1.01898 -1.01757 -1.01485 -1.00719 -1.00196 -0.99277 -0.55104 -0.53830 -0.53098 -0.52891 -0.52783 -0.52106 -0.51997 -0.44040 -0.42093 -0.40941 -0.40614 -0.39831 -0.39199 -0.37785 -0.33267 -0.32657 -0.32386 -0.32365 -0.32132 -0.31708 -0.31490 0.00231 0.04424 0.05027 0.06541 0.08207 0.09846 0.10646 0.11319 0.11397 0.13484 0.14504 0.15377 0.15888 0.16430 0.16662 0.17375 0.18064 0.18628 0.19632 0.21299 0.22037 0.22547 0.22875 0.23463 0.23583 0.24780 0.25889 0.26339 0.26755 0.27117 0.27475 0.28283 0.28814 0.29295 0.30818 0.32834 0.40876 0.41517 0.43148 0.45020 0.46918 0.49827 0.51757 0.52591 0.54215 0.54808 0.55341 0.56254 0.57034 0.59143 0.61004 0.61976 0.63267 0.63784 0.65028 0.65727 0.91933 0.92880 0.94674 0.96421 0.97350 0.97928 0.99039 0.99645 1.02364 1.02997 1.03383 1.04253 1.05022 1.05803 1.06984 1.07412 1.08537 1.09553 1.10949 1.11275 1.15830 1.17592 1.22022 1.25929 1.27810 1.28716 1.28860 1.30528 1.33060 1.34871 1.36395 1.37895 1.39487 1.41086 1.41705 1.43077 1.45979 1.47248 1.48193 1.50499 1.53080 1.55856 1.56900 1.59457 1.59660 1.61559 1.65746 1.66854 1.70670 1.71483 1.72647 1.74719 1.76836 1.79301 1.81154 1.84114 2.02411 2.04041 2.05350 2.05944 2.09160 2.20364 2.22566 2.30132 2.32985 2.34452 2.36841 2.39637 2.42614 2.47360 2.52530 2.55129 2.61026 2.62483 2.63433 2.68635 2.69511 2.71866 2.72627 2.76945 2.77311 2.78978 2.81864 2.84559 3.06766 3.08539 3.09837 3.10391 3.11524 3.12314 3.12883 3.13557 3.14348 3.14621 3.15315 3.19538 3.20136 3.21374 3.29273 3.31784 3.32907 3.34751 3.36201 3.37454 3.39641 3.66934 3.69603 3.71046 3.71989 3.73462 3.74421 3.78689 3.89701 3.90364 3.91408 3.92704 3.94136 3.94865 3.97155 4.99310 5.00188 5.01771 5.02337 5.03851 5.04647 5.07338 5.36570 5.37578 5.38799 5.42581 5.46190 5.47901 5.51228 5.63872 5.66467 5.66511 5.69715 5.69984 5.72894 5.74732 49.89439 49.90111 49.91107 49.92305 49.92823 49.93806 49.97775 1-A. -4.4242 -2.9258 -0.0047 5.3041 -59.2722 -60.9752 -39.6699 8.7614 -3.3173 -16.6717 -5.9664 -7.6694 13.6358 8.7614 -3.3173 -16.6717 -51.1254 -26.1684 20.9654 -17.8299 -29.6468 5.6279 5.0773 1.7360 4.8071 2.3195 -881.7553 -647.3459 -360.7516 73.9592 -20.9608 52.3451 -59.0834 -8.6446 -102.9195 -277.0557 -175.4896 -162.0223 -13.9723 -12.9845 -5.0402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0202,-1.067,.5352;-2.7584,-1.6778,.6469;-1.2838,-1.5762,.1289;1.257,-1.1797,.7753;-.7437,.6318,2.3279;-.8251,1.496,1.905;-1.8756,1.2707,-.9729;-2.0417,.4672,-.4373;-1.2884,.0348,1.7739;-1.6005,1.9372,-.3307;1.6425,-.5495,1.4143;.8606,-.0999,1.7987;2.5505,1.2122,-.5119;2.271,.6387,.2394;2.3987,2.1163,-.2107;.2866,-1.9893,-.6176;.3837,-1.2617,-1.28;.4524,-2.8155,-1.0875;.4812,.2693,-2.1459;-.3319,.6872,-1.7913;1.213,.6792,-1.6371; 0.000000 0.964650 0.000000 0.983160 1.566272 0.000000 3.287927 4.048259 2.651573 0.000000 2.780126 3.495554 3.162666 3.113670 0.000000 3.142261 3.923484 3.578196 3.573648 0.965623 0.000000 2.785681 3.478027 3.109471 4.344454 3.547551 3.071975 0.000000 1.816543 2.507978 2.251743 3.881315 3.059130 2.832858 0.979867 0.000000 1.812140 2.522684 2.302469 2.991923 0.979811 1.538526 3.068760 2.375647 0.000000 3.154549 3.919789 3.557448 4.370821 3.083292 2.407164 0.965612 1.538516 2.854116 0.000000 3.802079 4.607599 3.356999 0.976727 2.814984 3.242523 4.624808 4.246821 3.010174 4.443619 0.000000 3.290960 4.112590 3.092869 1.539593 1.840981 2.323743 4.128802 3.707354 2.153380 3.839408 0.980451 0.000000 5.213672 6.154647 4.784092 3.008549 4.387886 4.161347 4.450455 4.652902 4.620478 4.217752 2.763737 3.149014 0.000000 4.627253 5.552267 4.189833 2.149890 3.667522 3.618745 4.366234 4.368928 3.922920 4.123123 1.785254 2.228499 0.985655 0.000000 5.496965 6.459642 5.225977 3.624855 4.303877 3.905624 4.423371 4.742246 4.676164 4.005046 3.212306 3.363782 0.965007 1.549935 0.000000 2.738732 3.311803 1.787166 1.880801 4.075229 4.443738 3.927945 3.389387 3.506694 4.365874 2.835481 3.120497 3.922512 3.402768 4.634963 0.000000 3.018516 3.709313 2.205533 2.234713 4.227720 4.383014 3.407606 3.095499 3.715302 3.882191 3.057952 3.324987 3.377192 3.079348 4.076172 0.988739 0.000000 3.435715 3.822586 2.455602 2.606406 4.997952 5.401519 4.704199 4.173681 4.398012 5.232143 3.579092 3.983839 4.577708 4.123028 5.373976 0.964842 1.567132 0.000000 3.902650 4.699574 3.419883 3.351892 4.652598 4.429547 2.816550 3.053474 4.307121 3.226462 3.833246 3.979912 2.800169 3.004938 3.291415 2.734039 1.761639 3.261437 0.000000 3.367507 4.174465 3.117067 3.549313 4.140153 3.815809 1.842100 2.192152 3.748524 2.303335 3.962738 3.863861 3.196979 3.301732 3.463687 2.987251 2.138153 3.657736 0.980497 0.000000 4.268699 5.152154 3.799964 3.045915 4.421840 4.167466 3.214120 3.475361 4.278750 3.347403 3.317411 3.540608 1.827301 2.154637 2.346469 3.003133 2.140714 3.618501 0.981037 1.552589 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2553,-.0223,.6421;-3.0927,-.0836,1.1171;-1.5387,-.1411,1.3047;.7454,1.2013,1.198;-1.2506,1.912,-1.0836;-1.0524,1.4087,-1.8835;-1.2729,-1.6197,-1.4178;-1.7252,-1.0892,-.7292;-1.7157,1.2755,-.5017;-1.0742,-.9867,-2.1194;1.0425,1.8676,.5486;.2784,1.9573,-.0593;2.7582,.1543,-.7777;2.1799,.8349,-.3608;2.6934,.3139,-1.7273;.0769,-.3408,2.0421;.4861,-1.0056,1.4354;.2165,-.6633,2.9407;1.0979,-1.9352,.0698;.3071,-1.8804,-.5074;1.7183,-1.2687,-.2953; 1.2530605 1.0242889 0.8957713 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.74060645e+00 -1.15111137e+00 -1.84133193e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000004824 0.002713162 0.000917727 -0.002351553 -0.001316973 0.000116959 0.001346564 -0.001690254 -0.000734166 -0.001534448 -0.003014340 -0.002489169 0.001908795 -0.000489819 0.002248790 -0.000247924 0.003906979 -0.000251407 -0.000977651 0.000948087 -0.003317380 -0.001459672 -0.003085710 0.001865177 -0.001914539 -0.002176454 -0.002201413 0.002086248 0.002398745 0.002272000 0.003055049 0.000388618 0.000755243 -0.001877755 0.000525190 0.001889160 0.001905435 -0.000218901 -0.001917043 -0.000230360 -0.001612642 0.002033299 -0.000877912 0.003565187 0.000047724 0.000651568 0.001075635 0.002447947 0.000503501 0.000074918 -0.001141617 0.000297339 -0.002787749 -0.000752291 0.000370888 -0.001014470 -0.002426893 -0.002495722 0.001071907 0.000209646 0.001846974 0.000738885 0.000427709 0.003906979 0.001783505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361208468842 -535.361231890122 -0.000023421280 -535.361231759183 0.000000130939 -535.361232254674 -0.000000495491 -535.361232257329 -0.000000002655 -535.361232257814 -0.000000000485 -535.361232257894 -0.000000000080 -535.361232258 7 5.335042198367e+02 -2.049156886684e+03 5.882801698023e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10691.600S Mon Apr 24 14:40:46 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.774284 0.364171 0.411204 0.361437 -0.686986 0.299776 -0.664969 0.384892 0.385706 0.299804 -0.778991 0.414378 -0.732212 0.427976 0.305036 -0.787186 0.422236 0.356502 -0.779235 0.373522 0.397221 -0.00000 -19.13258 -19.12942 -19.12487 -19.12475 -19.12155 -19.11465 -19.11288 -1.02976 -1.01743 -1.01447 -1.01287 -1.00679 -0.99839 -0.99077 -0.55174 -0.53859 -0.53124 -0.52983 -0.52869 -0.51968 -0.51948 -0.44005 -0.41915 -0.40710 -0.40339 -0.39171 -0.39059 -0.37620 -0.33396 -0.32743 -0.32448 -0.32205 -0.32182 -0.31562 -0.31432 0.00333 0.04532 0.04732 0.06527 0.07626 0.10344 0.10669 0.11173 0.11421 0.13209 0.14027 0.15417 0.15888 0.16198 0.16457 0.17353 0.17575 0.18660 0.19892 0.21212 0.21451 0.22366 0.23037 0.23636 0.24300 0.24568 0.25161 0.26477 0.26911 0.27052 0.27632 0.27759 0.28494 0.29184 0.29510 0.31459 0.38340 0.40312 0.42647 0.44228 0.46638 0.49725 0.51800 0.52379 0.53651 0.54183 0.55112 0.56346 0.57165 0.59217 0.60223 0.61756 0.62077 0.63761 0.65250 0.66058 0.92239 0.93593 0.94122 0.97903 0.98455 0.98831 0.99640 0.99787 1.02445 1.03301 1.03713 1.03857 1.04587 1.05506 1.07393 1.07557 1.08309 1.09396 1.10584 1.11327 1.13981 1.20594 1.23115 1.26861 1.27825 1.28338 1.28932 1.29514 1.32109 1.33262 1.35400 1.37051 1.38532 1.40747 1.42385 1.42702 1.46048 1.46358 1.48410 1.49007 1.52686 1.54453 1.59038 1.59514 1.60559 1.63188 1.65166 1.67024 1.70245 1.70688 1.72981 1.74918 1.76639 1.78299 1.79639 1.84627 2.02115 2.02804 2.04470 2.05618 2.06919 2.19202 2.23126 2.27579 2.31747 2.32628 2.36067 2.40433 2.40839 2.45605 2.52975 2.54332 2.58271 2.59773 2.62721 2.68077 2.68909 2.72274 2.72630 2.75423 2.77186 2.77593 2.81451 2.84482 3.06766 3.07584 3.08654 3.09678 3.09948 3.11100 3.12336 3.12760 3.14061 3.14222 3.15721 3.18520 3.19304 3.21869 3.28616 3.30987 3.32529 3.33187 3.33354 3.35148 3.37857 3.68346 3.69577 3.70303 3.71443 3.72507 3.74809 3.76409 3.89205 3.90718 3.91064 3.91380 3.93004 3.93621 3.96558 4.99769 4.99883 5.01110 5.01983 5.02506 5.04513 5.06900 5.34139 5.37665 5.38257 5.42080 5.45911 5.46589 5.50009 5.62689 5.64606 5.65558 5.69124 5.70292 5.72939 5.74069 49.88133 49.89405 49.90332 49.91917 49.92970 49.93947 49.96989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.757973 0.366998 0.400496 0.368198 -0.681411 0.300386 -0.681280 0.382842 0.378166 0.297874 -0.773224 0.405810 -0.737047 0.408195 0.314587 -0.766730 0.405047 0.361798 -0.813342 0.412538 0.408073 -0.00000 -1.97208381e+00 -1.39553378e-01 -5.15834613e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0125 -0.3547 -0.1311 5.0268 -52.7788 -73.3173 -28.1047 1.2702 -8.9490 -6.9389 -1.3785 -21.9171 23.2955 1.2702 -8.9490 -6.9389 -67.9216 -3.0534 7.4729 -1.1989 -0.4153 11.2269 4.0284 -4.5612 9.7673 -2.4189 -815.1283 -768.2916 -247.6044 5.5682 -77.0834 16.1257 -17.8224 -18.0863 -46.2780 -291.9954 -157.3460 -184.6540 -13.8076 -39.2085 -5.8250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3612323 4.157E-9 1.118E-5 -3.7642234,17.871577,-14.1073536,5.3109049,-3.3249508,7.0351173 C01 [X(H14O7)] -1.9081122 -0.2926545 0.4297811 0.000005588 0.000004752 0.000013210 -0.000004313 0.000003885 -0.000028553 -0.000020497 0.000003920 -0.000012687 -0.000018339 -0.000005952 0.000022797 -0.000019674 -0.000002027 -0.000003849 0.000006919 -0.000012889 0.000014759 0.000010578 0.000014587 0.000005163 0.000000224 0.000005419 -0.000005910 0.000010076 -0.000006155 0.000002953 0.000001222 -0.000003369 0.000001606 -0.000001318 -0.000013146 -0.000021276 0.000001776 -0.000018350 -0.000004310 0.000008406 0.000000310 0.000020304 0.000002765 0.000000597 0.000003204 0.000007569 -0.000012590 0.000014392 0.000019795 0.000005934 -0.000023014 -0.000007861 0.000004750 -0.000004258 -0.000013126 0.000007273 -0.000011844 0.000002558 0.000011011 0.000007215 0.000012449 0.000010221 0.000009243 -0.000004797 0.000001819 0.000000856 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0202,-1.067,.5352;-2.7584,-1.6778,.6469;-1.2838,-1.5762,.1289;1.257,-1.1797,.7753;-.7437,.6317,2.3279;-.8251,1.496,1.905;-1.8756,1.2707,-.9729;-2.0417,.4672,-.4373;-1.2884,.0348,1.7739;-1.6005,1.9372,-.3307;1.6425,-.5495,1.4143;.8606,-.0999,1.7987;2.5505,1.2122,-.5119;2.271,.6387,.2394;2.3987,2.1163,-.2107;.2866,-1.9893,-.6176;.3837,-1.2617,-1.28;.4524,-2.8155,-1.0875;.4812,.2693,-2.1459;-.3319,.6872,-1.7913;1.213,.6792,-1.6371; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF40 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0202,-1.067,.5352;-2.7584,-1.6778,.6469;-1.2838,-1.5762,.1289;1.257,-1.1797,.7753;-.7437,.6318,2.3279;-.8251,1.496,1.905;-1.8756,1.2707,-.9729;-2.0417,.4672,-.4373;-1.2884,.0348,1.7739;-1.6005,1.9372,-.3307;1.6425,-.5495,1.4143;.8606,-.0999,1.7987;2.5505,1.2122,-.5119;2.271,.6387,.2394;2.3987,2.1163,-.2107;.2866,-1.9893,-.6176;.3837,-1.2617,-1.28;.4524,-2.8155,-1.0875;.4812,.2693,-2.1459;-.3319,.6872,-1.7913;1.213,.6792,-1.6371; Optimization 7H2O-solo/ CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF40/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 3 4 4 5 5 5 7 7 7 11 11 13 13 13 16 16 17 19 19 2 3 8 9 16 11 16 6 9 12 8 10 20 12 14 14 15 21 17 18 19 20 21 0.9646 0.9832 1.8165 1.8121 1.7872 0.9767 1.8808 0.9656 0.9798 1.841 0.9799 0.9656 1.8421 0.9805 1.7853 0.9857 0.965 1.8273 0.9887 0.9648 1.7616 0.9805 0.981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 8 11 6 6 9 8 8 10 4 4 12 14 14 15 3 3 3 4 4 17 17 17 20 7 1 1 1 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 20 3 8 9 8 9 9 16 9 12 12 10 20 20 12 14 14 15 21 21 4 17 18 17 18 18 20 21 21 19 107.0468 125.9918 127.9393 103.0068 107.1534 81.7916 164.9804 104.5257 107.6525 94.5758 104.5212 97.1936 105.9838 103.7449 97.9261 103.5095 105.2242 95.287 110.5099 92.5531 101.3053 123.5329 97.3985 129.8377 106.672 98.4386 98.5998 104.6552 172.1215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 11 16 13 1 1 1 5 11 16 13 3 8 9 12 14 17 21 3 8 9 12 14 17 21 16 7 5 11 13 19 19 16 7 5 11 13 19 19 10 6 4 3 7 5 4 10 6 4 3 7 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 162.976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.5627 170.3306 172.0034 175.305 167.0088 170.9053 173.2483 169.9886 174.6302 178.4661 187.2239 179.0633 181.2073 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 3 3 8 8 2 2 3 3 9 9 2 2 2 8 8 8 9 9 9 16 16 11 11 11 6 6 9 9 8 10 4 4 12 12 14 14 15 15 3 3 4 4 18 18 17 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 16 19 19 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 11 11 16 16 16 11 11 11 11 20 20 13 13 13 13 19 19 19 19 19 19 19 19 19 19 20 20 6 12 6 12 6 12 10 20 10 20 10 20 4 17 18 4 17 18 4 17 18 12 14 3 17 18 4 14 4 14 19 19 15 21 15 21 17 20 17 20 20 21 20 21 20 21 7 7 -123.5824 128.6664 107.9607 0.2095 6.7898 -100.9613 124.853 -128.4294 -113.2915 -6.574 -7.3384 99.3792 -132.4786 130.22 12.0052 92.3318 -4.9696 -123.1844 10.0401 -87.2613 154.5239 52.5018 -53.5716 -62.729 39.0226 158.0411 -103.0376 -2.7069 2.8506 103.1814 -6.1737 101.2266 139.785 27.9556 34.2868 -77.5427 -25.8983 73.5745 -133.3882 -33.9153 4.1586 109.5558 -88.5407 16.8565 135.6342 -118.9686 6.1418 -95.1058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00025 0.00059 0.00101 0.00130 0.00156 0.00195 0.00284 0.00349 0.00414 0.00464 0.00557 0.00586 0.00675 0.00726 0.00784 0.00846 0.00894 0.00975 0.00981 0.01042 0.01102 0.01128 0.01172 0.01240 0.01351 0.01376 0.01453 0.01611 0.01664 0.01715 0.01760 0.01884 0.01934 0.02080 0.03185 0.03890 0.04394 0.04562 0.04782 0.06186 0.06466 0.08592 0.39981 0.41081 0.42799 0.43925 0.44388 0.44736 0.46344 0.47068 0.47575 0.52609 0.52673 0.52684 0.52794 0.52904 Angle between quadratic step and forces= 74.69 degrees. 1 2 3 0.00094177 0.00000202 0.00000000 0.00000277 0.00000150 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.82292 1.85790 3.43277 3.42445 3.37725 1.84575 3.55420 1.82476 1.85157 3.47895 1.85168 1.82474 3.48106 1.85278 3.37364 1.86262 1.82360 3.45310 1.86845 1.82329 3.32901 1.85287 1.85389 1.86832 2.19897 2.23296 1.79781 1.87018 1.42753 2.87945 1.82432 1.87889 1.65066 1.82424 1.69635 1.84977 1.81069 1.70913 1.80658 1.83651 1.66307 1.92876 1.61536 1.76811 2.15606 1.69992 2.26609 1.86178 1.71808 1.72089 1.82658 3.00409 2.84447 3.08160 2.97283 3.00203 3.05965 2.91485 2.98286 3.02375 2.96686 3.04787 3.11482 3.26767 3.12524 3.16266 -2.15692 2.24565 1.88427 0.00366 0.11850 -1.76211 2.17910 -2.24152 -1.97731 -0.11474 -0.12808 1.73449 -2.31219 2.27277 0.20953 1.61149 -0.08674 -2.14997 0.17523 -1.52300 2.69695 0.91633 -0.93500 -1.09483 0.68107 2.75834 -1.79835 -0.04724 0.04975 1.80086 -0.10775 1.76674 2.43971 0.48792 0.59842 -1.35338 -0.45201 1.28412 -2.32806 -0.59193 0.07258 1.91211 -1.54533 0.29420 2.36726 -2.07639 0.10719 -1.65991 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00001 -0.00033 0.00034 0.00026 -0.00005 0.00006 -0.00002 -0.00008 0.00079 0.00006 -0.00002 -0.00061 -0.00005 -0.00011 -0.00002 -0.00002 0.00057 -0.00001 -0.00001 -0.00016 0.00002 -0.00005 -0.00010 -0.00359 0.00291 -0.00105 0.00124 0.00028 0.00000 0.00004 -0.00063 -0.00071 -0.00003 0.00009 0.00056 0.00004 0.00086 0.00078 0.00001 -0.00048 -0.00006 -0.00135 0.00002 -0.00096 0.00037 0.00186 0.00006 -0.00023 0.00009 0.00002 0.00003 0.00051 0.00001 -0.00026 -0.00026 0.00033 -0.00009 -0.00012 -0.00069 0.00048 -0.00026 0.00013 0.00003 -0.00024 0.00001 0.00312 0.00398 -0.00140 -0.00053 -0.00021 0.00066 0.00196 0.00264 -0.00180 -0.00112 -0.00039 0.00029 -0.00475 -0.00495 -0.00470 0.00069 0.00049 0.00074 0.00044 0.00024 0.00049 0.00749 0.00641 -0.00718 -0.00733 -0.00572 -0.00023 0.00081 -0.00053 0.00051 0.00646 0.00659 -0.00003 0.00013 -0.00047 -0.00030 -0.00101 -0.00125 -0.00079 -0.00103 0.00009 0.00008 0.00143 0.00142 -0.00099 -0.00100 -0.00586 -0.00589 0.00000 -0.00001 -0.00033 0.00034 0.00026 -0.00005 0.00006 -0.00002 -0.00008 0.00079 0.00006 -0.00002 -0.00061 -0.00005 -0.00011 -0.00002 -0.00002 0.00057 -0.00001 -0.00001 -0.00016 0.00002 -0.00005 -0.00011 -0.00359 0.00291 -0.00105 0.00124 0.00028 -0.00000 0.00004 -0.00064 -0.00071 -0.00003 0.00009 0.00056 0.00004 0.00086 0.00078 0.00001 -0.00048 -0.00006 -0.00135 0.00002 -0.00096 0.00037 0.00186 0.00006 -0.00023 0.00009 0.00002 0.00003 0.00052 0.00001 -0.00026 -0.00026 0.00033 -0.00009 -0.00012 -0.00069 0.00048 -0.00026 0.00013 0.00003 -0.00024 0.00001 0.00312 0.00399 -0.00140 -0.00053 -0.00021 0.00066 0.00195 0.00264 -0.00180 -0.00112 -0.00039 0.00029 -0.00475 -0.00495 -0.00470 0.00069 0.00049 0.00074 0.00044 0.00024 0.00049 0.00749 0.00641 -0.00718 -0.00733 -0.00572 -0.00023 0.00081 -0.00053 0.00051 0.00646 0.00659 -0.00003 0.00013 -0.00047 -0.00031 -0.00101 -0.00125 -0.00079 -0.00103 0.00009 0.00008 0.00143 0.00142 -0.00099 -0.00100 -0.00586 -0.00589 1.82293 1.85789 3.43244 3.42478 3.37752 1.84570 3.55426 1.82474 1.85150 3.47974 1.85174 1.82472 3.48045 1.85274 3.37353 1.86260 1.82358 3.45367 1.86843 1.82328 3.32885 1.85289 1.85384 1.86821 2.19538 2.23587 1.79676 1.87142 1.42781 2.87945 1.82436 1.87825 1.64995 1.82421 1.69644 1.85033 1.81073 1.70999 1.80736 1.83652 1.66259 1.92870 1.61401 1.76813 2.15510 1.70029 2.26796 1.86184 1.71785 1.72098 1.82660 3.00412 2.84498 3.08161 2.97257 3.00177 3.05998 2.91476 2.98274 3.02307 2.96734 3.04761 3.11495 3.26770 3.12500 3.16268 -2.15380 2.24964 1.88287 0.00313 0.11829 -1.76145 2.18105 -2.23888 -1.97911 -0.11585 -0.12847 1.73478 -2.31694 2.26782 0.20483 1.61218 -0.08625 -2.14924 0.17568 -1.52275 2.69744 0.92382 -0.92859 -1.10201 0.67374 2.75262 -1.79858 -0.04643 0.04922 1.80137 -0.10130 1.77332 2.43968 0.48805 0.59795 -1.35368 -0.45302 1.28287 -2.32885 -0.59296 0.07267 1.91219 -1.54390 0.29562 2.36627 -2.07739 0.10133 -1.66580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.004687 0.000942 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.187144e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 392.0220444050 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0188039649 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964650 0.000000 0.983160 1.566272 0.000000 3.287927 4.048259 2.651573 0.000000 2.780126 3.495554 3.162666 3.113670 0.000000 3.142261 3.923484 3.578196 3.573648 0.965623 0.000000 2.785681 3.478027 3.109471 4.344454 3.547551 3.071975 0.000000 1.816543 2.507978 2.251743 3.881315 3.059130 2.832858 0.979867 0.000000 1.812140 2.522684 2.302469 2.991923 0.979811 1.538526 3.068760 2.375647 0.000000 3.154549 3.919789 3.557448 4.370821 3.083292 2.407164 0.965612 1.538516 2.854116 0.000000 3.802079 4.607599 3.356999 0.976727 2.814984 3.242523 4.624808 4.246821 3.010174 4.443619 0.000000 3.290960 4.112590 3.092869 1.539593 1.840981 2.323743 4.128802 3.707354 2.153380 3.839408 0.980451 0.000000 5.213672 6.154647 4.784092 3.008549 4.387886 4.161347 4.450455 4.652902 4.620478 4.217752 2.763737 3.149014 0.000000 4.627253 5.552267 4.189833 2.149890 3.667522 3.618745 4.366234 4.368928 3.922920 4.123123 1.785254 2.228499 0.985655 0.000000 5.496965 6.459642 5.225977 3.624855 4.303877 3.905624 4.423371 4.742246 4.676164 4.005046 3.212306 3.363782 0.965007 1.549935 0.000000 2.738732 3.311803 1.787166 1.880801 4.075229 4.443738 3.927945 3.389387 3.506694 4.365874 2.835481 3.120497 3.922512 3.402768 4.634963 0.000000 3.018516 3.709313 2.205533 2.234713 4.227720 4.383014 3.407606 3.095499 3.715302 3.882191 3.057952 3.324987 3.377192 3.079348 4.076172 0.988739 0.000000 3.435715 3.822586 2.455602 2.606406 4.997952 5.401519 4.704199 4.173681 4.398012 5.232143 3.579092 3.983839 4.577708 4.123028 5.373976 0.964842 1.567132 0.000000 3.902650 4.699574 3.419883 3.351892 4.652598 4.429547 2.816550 3.053474 4.307121 3.226462 3.833246 3.979912 2.800169 3.004938 3.291415 2.734039 1.761639 3.261437 0.000000 3.367507 4.174465 3.117067 3.549313 4.140153 3.815809 1.842100 2.192152 3.748524 2.303335 3.962738 3.863861 3.196979 3.301732 3.463687 2.987251 2.138153 3.657736 0.980497 0.000000 4.268699 5.152154 3.799964 3.045915 4.421840 4.167466 3.214120 3.475361 4.278750 3.347403 3.317411 3.540608 1.827301 2.154637 2.346469 3.003133 2.140714 3.618501 0.981037 1.552589 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2553,-.0223,.6421;-3.0927,-.0836,1.1171;-1.5387,-.1411,1.3047;.7454,1.2013,1.198;-1.2506,1.912,-1.0836;-1.0524,1.4087,-1.8835;-1.2729,-1.6197,-1.4178;-1.7252,-1.0892,-.7292;-1.7157,1.2755,-.5017;-1.0742,-.9867,-2.1194;1.0425,1.8676,.5486;.2784,1.9573,-.0593;2.7582,.1543,-.7777;2.1799,.8349,-.3608;2.6934,.3139,-1.7273;.0769,-.3408,2.0421;.4861,-1.0056,1.4354;.2165,-.6633,2.9407;1.0979,-1.9352,.0698;.3071,-1.8804,-.5074;1.7183,-1.2687,-.2953; 1.2530605 1.0242889 0.8957713 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361232257899 -535.361232258 1 5.335042307710e+02 -2.049156883661e+03 5.882801558454e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.95D+01 1.26D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.51D+00 2.19D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.38D-02 1.77D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.37D-05 7.49D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.02D-08 2.37D-05. 31 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.57D-11 7.74D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.27D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.710 -0.238 72.910 -1.046 0.094 77.803 70.480 -0.300 67.199 -1.462 -0.628 73.909 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1929S Mon Apr 24 14:44:48 2023 -19.13258 -19.12942 -19.12487 -19.12475 -19.12155 -19.11465 -19.11288 -1.02976 -1.01743 -1.01447 -1.01287 -1.00679 -0.99839 -0.99077 -0.55174 -0.53859 -0.53124 -0.52983 -0.52869 -0.51968 -0.51948 -0.44005 -0.41915 -0.40710 -0.40339 -0.39171 -0.39059 -0.37620 -0.33396 -0.32743 -0.32448 -0.32205 -0.32182 -0.31562 -0.31432 0.00333 0.04532 0.04732 0.06527 0.07626 0.10344 0.10669 0.11173 0.11421 0.13209 0.14027 0.15417 0.15888 0.16198 0.16457 0.17353 0.17575 0.18660 0.19892 0.21212 0.21451 0.22366 0.23037 0.23636 0.24300 0.24568 0.25161 0.26477 0.26911 0.27052 0.27632 0.27759 0.28494 0.29184 0.29510 0.31459 0.38340 0.40312 0.42647 0.44228 0.46638 0.49725 0.51800 0.52379 0.53651 0.54183 0.55112 0.56346 0.57165 0.59217 0.60223 0.61756 0.62077 0.63761 0.65250 0.66058 0.92239 0.93593 0.94122 0.97903 0.98455 0.98831 0.99640 0.99787 1.02445 1.03301 1.03713 1.03857 1.04587 1.05506 1.07393 1.07557 1.08309 1.09396 1.10584 1.11327 1.13981 1.20594 1.23115 1.26861 1.27825 1.28338 1.28932 1.29514 1.32109 1.33262 1.35400 1.37051 1.38532 1.40747 1.42385 1.42702 1.46048 1.46358 1.48410 1.49007 1.52686 1.54453 1.59038 1.59514 1.60559 1.63188 1.65166 1.67024 1.70245 1.70688 1.72981 1.74918 1.76639 1.78299 1.79639 1.84627 2.02115 2.02804 2.04470 2.05618 2.06919 2.19202 2.23126 2.27579 2.31747 2.32628 2.36067 2.40433 2.40839 2.45605 2.52975 2.54332 2.58271 2.59773 2.62721 2.68077 2.68909 2.72274 2.72630 2.75423 2.77186 2.77593 2.81451 2.84482 3.06766 3.07584 3.08654 3.09678 3.09948 3.11100 3.12336 3.12760 3.14061 3.14222 3.15721 3.18520 3.19304 3.21869 3.28616 3.30987 3.32529 3.33187 3.33354 3.35147 3.37857 3.68346 3.69577 3.70303 3.71443 3.72507 3.74809 3.76409 3.89205 3.90718 3.91064 3.91380 3.93004 3.93621 3.96558 4.99769 4.99883 5.01110 5.01983 5.02506 5.04513 5.06900 5.34139 5.37665 5.38257 5.42080 5.45911 5.46589 5.50009 5.62689 5.64606 5.65558 5.69124 5.70292 5.72939 5.74069 49.88133 49.89405 49.90332 49.91917 49.92970 49.93947 49.96989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.757973 0.366998 0.400496 0.368198 -0.681412 0.300386 -0.681280 0.382842 0.378166 0.297874 -0.773224 0.405810 -0.737047 0.408195 0.314587 -0.766730 0.405047 0.361798 -0.813342 0.412538 0.408073 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.009521 -0.002859 -0.000564 0.000784 -0.014265 0.000115 0.007269 0.00000 -1.97208367e+00 -1.39553446e-01 -5.15837418e-02 7.67097461e+01 -2.37536598e-01 7.29099883e+01 -1.04558144e+00 9.39880874e-02 7.78025747e+01 -7.7834 -0.0012 -0.0008 -0.0003 10.8960 16.0170 41.4831 53.1953 61.7240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.0961 53.1444 61.5265 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0202,-1.067,.5352;-2.7584,-1.6778,.6469;-1.2838,-1.5762,.1289;1.257,-1.1797,.7753;-.7437,.6317,2.3279;-.8251,1.496,1.905;-1.8756,1.2707,-.9729;-2.0417,.4672,-.4373;-1.2884,.0348,1.7739;-1.6005,1.9372,-.3307;1.6425,-.5495,1.4143;.8606,-.0999,1.7987;2.5505,1.2122,-.5119;2.271,.6387,.2394;2.3987,2.1163,-.2107;.2866,-1.9893,-.6176;.3837,-1.2617,-1.28;.4524,-2.8155,-1.0875;.4812,.2693,-2.1459;-.3319,.6872,-1.7913;1.213,.6792,-1.6371; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0202,-1.067,.5352;-2.7584,-1.6778,.6469;-1.2838,-1.5762,.1289;1.257,-1.1797,.7753;-.7437,.6318,2.3279;-.8251,1.496,1.905;-1.8756,1.2707,-.9729;-2.0417,.4672,-.4373;-1.2884,.0348,1.7739;-1.6005,1.9372,-.3307;1.6425,-.5495,1.4143;.8606,-.0999,1.7987;2.5505,1.2122,-.5119;2.271,.6387,.2394;2.3987,2.1163,-.2107;.2866,-1.9893,-.6176;.3837,-1.2617,-1.28;.4524,-2.8155,-1.0875;.4812,.2693,-2.1459;-.3319,.6872,-1.7913;1.213,.6792,-1.6371; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 392.0220444050 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0188039649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964650 0.000000 0.983160 1.566272 0.000000 3.287927 4.048259 2.651573 0.000000 2.780126 3.495554 3.162666 3.113670 0.000000 3.142261 3.923484 3.578196 3.573648 0.965623 0.000000 2.785681 3.478027 3.109471 4.344454 3.547551 3.071975 0.000000 1.816543 2.507978 2.251743 3.881315 3.059130 2.832858 0.979867 0.000000 1.812140 2.522684 2.302469 2.991923 0.979811 1.538526 3.068760 2.375647 0.000000 3.154549 3.919789 3.557448 4.370821 3.083292 2.407164 0.965612 1.538516 2.854116 0.000000 3.802079 4.607599 3.356999 0.976727 2.814984 3.242523 4.624808 4.246821 3.010174 4.443619 0.000000 3.290960 4.112590 3.092869 1.539593 1.840981 2.323743 4.128802 3.707354 2.153380 3.839408 0.980451 0.000000 5.213672 6.154647 4.784092 3.008549 4.387886 4.161347 4.450455 4.652902 4.620478 4.217752 2.763737 3.149014 0.000000 4.627253 5.552267 4.189833 2.149890 3.667522 3.618745 4.366234 4.368928 3.922920 4.123123 1.785254 2.228499 0.985655 0.000000 5.496965 6.459642 5.225977 3.624855 4.303877 3.905624 4.423371 4.742246 4.676164 4.005046 3.212306 3.363782 0.965007 1.549935 0.000000 2.738732 3.311803 1.787166 1.880801 4.075229 4.443738 3.927945 3.389387 3.506694 4.365874 2.835481 3.120497 3.922512 3.402768 4.634963 0.000000 3.018516 3.709313 2.205533 2.234713 4.227720 4.383014 3.407606 3.095499 3.715302 3.882191 3.057952 3.324987 3.377192 3.079348 4.076172 0.988739 0.000000 3.435715 3.822586 2.455602 2.606406 4.997952 5.401519 4.704199 4.173681 4.398012 5.232143 3.579092 3.983839 4.577708 4.123028 5.373976 0.964842 1.567132 0.000000 3.902650 4.699574 3.419883 3.351892 4.652598 4.429547 2.816550 3.053474 4.307121 3.226462 3.833246 3.979912 2.800169 3.004938 3.291415 2.734039 1.761639 3.261437 0.000000 3.367507 4.174465 3.117067 3.549313 4.140153 3.815809 1.842100 2.192152 3.748524 2.303335 3.962738 3.863861 3.196979 3.301732 3.463687 2.987251 2.138153 3.657736 0.980497 0.000000 4.268699 5.152154 3.799964 3.045915 4.421840 4.167466 3.214120 3.475361 4.278750 3.347403 3.317411 3.540608 1.827301 2.154637 2.346469 3.003133 2.140714 3.618501 0.981037 1.552589 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2553,-.0223,.6421;-3.0927,-.0836,1.1171;-1.5387,-.1411,1.3047;.7454,1.2013,1.198;-1.2506,1.912,-1.0836;-1.0524,1.4087,-1.8835;-1.2729,-1.6197,-1.4178;-1.7252,-1.0892,-.7292;-1.7157,1.2755,-.5017;-1.0742,-.9867,-2.1194;1.0425,1.8676,.5486;.2784,1.9573,-.0593;2.7582,.1543,-.7777;2.1799,.8349,-.3608;2.6934,.3139,-1.7273;.0769,-.3408,2.0421;.4861,-1.0056,1.4354;.2165,-.6633,2.9407;1.0979,-1.9352,.0698;.3071,-1.8804,-.5074;1.7183,-1.2687,-.2953; 1.2530605 1.0242889 0.8957713 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361232257905 -535.361232258 1 5.335042144585e+02 -2.049156878570e+03 5.882801670664e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT45.300S Mon Apr 24 14:44:54 2023 -19.13258 -19.12942 -19.12487 -19.12475 -19.12155 -19.11465 -19.11287 -1.02976 -1.01743 -1.01447 -1.01287 -1.00679 -0.99839 -0.99077 -0.55174 -0.53859 -0.53124 -0.52983 -0.52869 -0.51968 -0.51948 -0.44005 -0.41915 -0.40710 -0.40339 -0.39171 -0.39059 -0.37620 -0.33396 -0.32743 -0.32448 -0.32205 -0.32182 -0.31562 -0.31432 0.00333 0.04532 0.04732 0.06527 0.07626 0.10344 0.10669 0.11173 0.11421 0.13209 0.14027 0.15417 0.15888 0.16198 0.16457 0.17353 0.17575 0.18660 0.19892 0.21212 0.21451 0.22366 0.23037 0.23636 0.24300 0.24568 0.25161 0.26477 0.26911 0.27052 0.27632 0.27759 0.28494 0.29184 0.29510 0.31459 0.38340 0.40312 0.42647 0.44228 0.46638 0.49725 0.51800 0.52379 0.53651 0.54183 0.55112 0.56346 0.57165 0.59217 0.60223 0.61756 0.62077 0.63761 0.65250 0.66058 0.92239 0.93593 0.94122 0.97903 0.98455 0.98831 0.99640 0.99787 1.02445 1.03301 1.03713 1.03857 1.04587 1.05506 1.07393 1.07557 1.08309 1.09396 1.10584 1.11327 1.13981 1.20594 1.23115 1.26861 1.27825 1.28338 1.28932 1.29514 1.32109 1.33262 1.35400 1.37051 1.38532 1.40747 1.42385 1.42702 1.46048 1.46358 1.48410 1.49007 1.52686 1.54453 1.59038 1.59514 1.60559 1.63188 1.65166 1.67024 1.70245 1.70688 1.72981 1.74918 1.76639 1.78299 1.79639 1.84627 2.02115 2.02804 2.04470 2.05618 2.06919 2.19202 2.23126 2.27579 2.31747 2.32628 2.36067 2.40433 2.40839 2.45605 2.52975 2.54332 2.58271 2.59773 2.62721 2.68077 2.68909 2.72274 2.72630 2.75423 2.77186 2.77593 2.81451 2.84482 3.06766 3.07584 3.08654 3.09678 3.09948 3.11100 3.12336 3.12760 3.14061 3.14222 3.15721 3.18520 3.19304 3.21869 3.28616 3.30987 3.32529 3.33187 3.33354 3.35148 3.37857 3.68346 3.69577 3.70303 3.71443 3.72507 3.74809 3.76409 3.89205 3.90718 3.91064 3.91380 3.93004 3.93621 3.96558 4.99769 4.99883 5.01110 5.01983 5.02506 5.04513 5.06900 5.34139 5.37665 5.38257 5.42080 5.45911 5.46589 5.50009 5.62689 5.64606 5.65558 5.69124 5.70292 5.72939 5.74069 49.88133 49.89405 49.90332 49.91917 49.92970 49.93947 49.96989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.757974 0.366998 0.400497 0.368198 -0.681411 0.300386 -0.681280 0.382842 0.378165 0.297874 -0.773224 0.405810 -0.737047 0.408195 0.314587 -0.766729 0.405047 0.361798 -0.813342 0.412538 0.408073 -0.00000 -5.0125 -0.3547 -0.1311 5.0268 -52.7788 -73.3173 -28.1047 1.2702 -8.9490 -6.9389 -1.3785 -21.9171 23.2955 1.2702 -8.9490 -6.9389 -67.9216 -3.0534 7.4729 -1.1989 -0.4153 11.2269 4.0284 -4.5612 9.7673 -2.4189 -815.1283 -768.2917 -247.6045 5.5682 -77.0834 16.1257 -17.8224 -18.0864 -46.2780 -291.9954 -157.3460 -184.6540 -13.8076 -39.2085 -5.8250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612323 RMSD=4.960e-09 Dipole=-1.9081119,-0.2926547,0.4297812 Quadrupole=-3.7642242,17.8715774,-14.1073532,5.3109059,-3.3249504,7.0351162 PG=C01 [X(H14O7)] 0 -2.0201781706 -1.0670077148 0.5351610208 0 -2.7584194716 -1.6777993815 0.6468855458 0 -1.2837864903 -1.5761824444 0.1288700067 0 1.257027663 -1.1797165795 0.7753345166 0 -0.7437232839 0.6317499271 2.3279205823 0 -0.8250962839 1.4960156349 1.9050137294 0 -1.875608861 1.2706664592 -0.9729492059 0 -2.0417471975 0.4671768295 -0.4372788601 0 -1.2884485442 0.0347923777 1.7738939693 0 -1.6005062951 1.9372055632 -0.3307256396 0 1.6424929903 -0.549498756 1.4142690116 0 0.8605709628 -0.0999157425 1.7986619927 0 2.5505147423 1.2122002002 -0.511906982 0 2.2710468864 0.6386861084 0.2394212623 0 2.3987299099 2.1163283842 -0.2106553596 0 0.286592621 -1.9892970964 -0.6175936685 0 0.3836970807 -1.2617274484 -1.2800270926 0 0.452442809 -2.8154726617 -1.0875388531 0 0.4811954023 0.2693381304 -2.1458814475 0 -0.331866369 0.6871810387 -1.791323239 0 1.2130255824 0.6792406883 -1.6371201129 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0202,-1.067,.5352;-2.7584,-1.6778,.6469;-1.2838,-1.5762,.1289;1.257,-1.1797,.7753;-.7437,.6318,2.3279;-.8251,1.496,1.905;-1.8756,1.2707,-.9729;-2.0417,.4672,-.4373;-1.2884,.0348,1.7739;-1.6005,1.9372,-.3307;1.6425,-.5495,1.4143;.8606,-.0999,1.7987;2.5505,1.2122,-.5119;2.271,.6387,.2394;2.3987,2.1163,-.2107;.2866,-1.9893,-.6176;.3837,-1.2617,-1.28;.4524,-2.8155,-1.0875;.4812,.2693,-2.1459;-.3319,.6872,-1.7913;1.213,.6792,-1.6371; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 392.0220444050 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0188039649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964650 0.000000 0.983160 1.566272 0.000000 3.287927 4.048259 2.651573 0.000000 2.780126 3.495554 3.162666 3.113670 0.000000 3.142261 3.923484 3.578196 3.573648 0.965623 0.000000 2.785681 3.478027 3.109471 4.344454 3.547551 3.071975 0.000000 1.816543 2.507978 2.251743 3.881315 3.059130 2.832858 0.979867 0.000000 1.812140 2.522684 2.302469 2.991923 0.979811 1.538526 3.068760 2.375647 0.000000 3.154549 3.919789 3.557448 4.370821 3.083292 2.407164 0.965612 1.538516 2.854116 0.000000 3.802079 4.607599 3.356999 0.976727 2.814984 3.242523 4.624808 4.246821 3.010174 4.443619 0.000000 3.290960 4.112590 3.092869 1.539593 1.840981 2.323743 4.128802 3.707354 2.153380 3.839408 0.980451 0.000000 5.213672 6.154647 4.784092 3.008549 4.387886 4.161347 4.450455 4.652902 4.620478 4.217752 2.763737 3.149014 0.000000 4.627253 5.552267 4.189833 2.149890 3.667522 3.618745 4.366234 4.368928 3.922920 4.123123 1.785254 2.228499 0.985655 0.000000 5.496965 6.459642 5.225977 3.624855 4.303877 3.905624 4.423371 4.742246 4.676164 4.005046 3.212306 3.363782 0.965007 1.549935 0.000000 2.738732 3.311803 1.787166 1.880801 4.075229 4.443738 3.927945 3.389387 3.506694 4.365874 2.835481 3.120497 3.922512 3.402768 4.634963 0.000000 3.018516 3.709313 2.205533 2.234713 4.227720 4.383014 3.407606 3.095499 3.715302 3.882191 3.057952 3.324987 3.377192 3.079348 4.076172 0.988739 0.000000 3.435715 3.822586 2.455602 2.606406 4.997952 5.401519 4.704199 4.173681 4.398012 5.232143 3.579092 3.983839 4.577708 4.123028 5.373976 0.964842 1.567132 0.000000 3.902650 4.699574 3.419883 3.351892 4.652598 4.429547 2.816550 3.053474 4.307121 3.226462 3.833246 3.979912 2.800169 3.004938 3.291415 2.734039 1.761639 3.261437 0.000000 3.367507 4.174465 3.117067 3.549313 4.140153 3.815809 1.842100 2.192152 3.748524 2.303335 3.962738 3.863861 3.196979 3.301732 3.463687 2.987251 2.138153 3.657736 0.980497 0.000000 4.268699 5.152154 3.799964 3.045915 4.421840 4.167466 3.214120 3.475361 4.278750 3.347403 3.317411 3.540608 1.827301 2.154637 2.346469 3.003133 2.140714 3.618501 0.981037 1.552589 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2553,-.0223,.6421;-3.0927,-.0836,1.1171;-1.5387,-.1411,1.3047;.7454,1.2013,1.198;-1.2506,1.912,-1.0836;-1.0524,1.4087,-1.8835;-1.2729,-1.6197,-1.4178;-1.7252,-1.0892,-.7292;-1.7157,1.2755,-.5017;-1.0742,-.9867,-2.1194;1.0425,1.8676,.5486;.2784,1.9573,-.0593;2.7582,.1543,-.7777;2.1799,.8349,-.3608;2.6934,.3139,-1.7273;.0769,-.3408,2.0421;.4861,-1.0056,1.4354;.2165,-.6633,2.9407;1.0979,-1.9352,.0698;.3071,-1.8804,-.5074;1.7183,-1.2687,-.2953; 1.2530605 1.0242889 0.8957713 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361232257905 -535.361232258 1 5.335042144585e+02 -2.049156878570e+03 5.882801670664e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7598 159.78 0.0155 0.000 32 36 0.21012 34 36 0.26416 35 36 0.59389 -535.076063295 2 Singlet-A 7.7723 159.52 0.0131 0.000 32 36 0.18278 33 36 -0.19788 34 36 0.53811 35 36 -0.33157 3 Singlet-A 7.8625 157.69 0.0776 0.000 32 36 0.50401 33 36 -0.30496 34 36 -0.34097 4 Singlet-A 7.9187 156.57 0.1170 0.000 31 36 0.59971 32 36 0.14119 33 36 0.26693 5 Singlet-A 7.9654 155.65 0.0231 0.000 31 36 -0.31741 32 36 0.34141 33 36 0.50044 33 38 0.12442 6 Singlet-A 8.0660 153.71 0.0778 0.000 30 36 0.67542 30 37 -0.10436 7 Singlet-A 8.2388 150.49 0.1359 0.000 29 36 0.67556 8 Singlet-A 8.9218 138.97 0.0229 0.000 32 38 -0.14768 33 38 -0.23506 35 36 -0.11193 35 37 -0.23742 35 38 0.54386 9 Singlet-A 8.9704 138.21 0.0131 0.000 30 37 0.14379 33 37 0.10785 33 38 -0.13426 35 37 0.61686 35 38 0.15823 10 Singlet-A 8.9731 138.17 0.0362 0.000 34 37 0.66984 11 Singlet-A 9.0662 136.75 0.0291 0.000 30 37 0.25601 31 37 -0.10435 33 38 0.11491 34 38 0.59203 35 38 0.10725 12 Singlet-A 9.0880 136.43 0.0073 0.000 30 37 -0.34583 31 37 0.13796 32 37 0.44605 33 37 -0.19590 34 38 0.21071 13 Singlet-A 9.1340 135.74 0.0133 0.000 30 37 0.28711 31 37 -0.32074 32 37 0.33955 33 37 -0.24261 33 38 -0.10195 34 37 -0.12494 34 38 -0.20304 14 Singlet-A 9.1409 135.64 0.0240 0.000 31 37 0.18436 32 38 0.26880 33 37 -0.18826 33 38 0.42306 34 38 -0.16870 35 38 0.29883 15 Singlet-A 9.1833 135.01 0.0163 0.000 28 36 0.16188 30 37 0.32033 31 36 -0.10271 31 37 0.51122 33 38 -0.13755 35 37 -0.11704 35 38 -0.13678 16 Singlet-A 9.2308 134.32 0.0119 0.000 29 36 -0.11856 29 37 -0.31985 29 38 -0.27242 29 40 -0.11822 30 38 0.32201 30 40 0.16194 32 37 0.12312 32 38 0.13232 33 37 0.30866 17 Singlet-A 9.2557 133.95 0.0085 0.000 29 37 0.19266 29 38 0.16704 30 38 -0.14281 32 37 0.33116 33 37 0.47542 33 38 0.15591 35 37 -0.10263 18 Singlet-A 9.2857 133.52 0.0062 0.000 28 36 -0.10418 29 37 0.13884 32 38 0.56160 33 38 -0.33256 19 Singlet-A 9.3480 132.63 0.0180 0.000 28 36 -0.29744 30 38 0.10977 31 38 0.59976 32 38 -0.10867 20 Singlet-A 9.4212 131.60 0.0348 0.000 28 36 0.49421 29 37 -0.17082 30 38 -0.16817 31 37 -0.13809 31 38 0.33179 32 38 0.11652 34 39 0.14206 PT1833.400S Mon Apr 24 14:48:44 2023 -19.13258 -19.12942 -19.12487 -19.12475 -19.12155 -19.11465 -19.11287 -1.02976 -1.01743 -1.01447 -1.01287 -1.00679 -0.99839 -0.99077 -0.55174 -0.53859 -0.53124 -0.52983 -0.52869 -0.51968 -0.51948 -0.44005 -0.41915 -0.40710 -0.40339 -0.39171 -0.39059 -0.37620 -0.33396 -0.32743 -0.32448 -0.32205 -0.32182 -0.31562 -0.31432 0.00333 0.04532 0.04732 0.06527 0.07626 0.10344 0.10669 0.11173 0.11421 0.13209 0.14027 0.15417 0.15888 0.16198 0.16457 0.17353 0.17575 0.18660 0.19892 0.21212 0.21451 0.22366 0.23037 0.23636 0.24300 0.24568 0.25161 0.26477 0.26911 0.27052 0.27632 0.27759 0.28494 0.29184 0.29510 0.31459 0.38340 0.40312 0.42647 0.44228 0.46638 0.49725 0.51800 0.52379 0.53651 0.54183 0.55112 0.56346 0.57165 0.59217 0.60223 0.61756 0.62077 0.63761 0.65250 0.66058 0.92239 0.93593 0.94122 0.97903 0.98455 0.98831 0.99640 0.99787 1.02445 1.03301 1.03713 1.03857 1.04587 1.05506 1.07393 1.07557 1.08309 1.09396 1.10584 1.11327 1.13981 1.20594 1.23115 1.26861 1.27825 1.28338 1.28932 1.29514 1.32109 1.33262 1.35400 1.37051 1.38532 1.40747 1.42385 1.42702 1.46048 1.46358 1.48410 1.49007 1.52686 1.54453 1.59038 1.59514 1.60559 1.63188 1.65166 1.67024 1.70245 1.70688 1.72981 1.74918 1.76639 1.78299 1.79639 1.84627 2.02115 2.02804 2.04470 2.05618 2.06919 2.19202 2.23126 2.27579 2.31747 2.32628 2.36067 2.40433 2.40839 2.45605 2.52975 2.54332 2.58271 2.59773 2.62721 2.68077 2.68909 2.72274 2.72630 2.75423 2.77186 2.77593 2.81451 2.84482 3.06766 3.07584 3.08654 3.09678 3.09948 3.11100 3.12336 3.12760 3.14061 3.14222 3.15721 3.18520 3.19304 3.21869 3.28616 3.30987 3.32529 3.33187 3.33354 3.35148 3.37857 3.68346 3.69577 3.70303 3.71443 3.72507 3.74809 3.76409 3.89205 3.90718 3.91064 3.91380 3.93004 3.93621 3.96558 4.99769 4.99883 5.01110 5.01983 5.02506 5.04513 5.06900 5.34139 5.37665 5.38257 5.42080 5.45911 5.46589 5.50009 5.62689 5.64606 5.65558 5.69124 5.70292 5.72939 5.74069 49.88133 49.89405 49.90332 49.91917 49.92970 49.93947 49.96989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.757974 0.366998 0.400497 0.368198 -0.681411 0.300386 -0.681280 0.382842 0.378165 0.297874 -0.773224 0.405810 -0.737047 0.408195 0.314587 -0.766729 0.405047 0.361798 -0.813342 0.412538 0.408073 -0.00000 -5.0125 -0.3547 -0.1311 5.0268 -52.7788 -73.3173 -28.1047 1.2702 -8.9490 -6.9389 -1.3785 -21.9171 23.2955 1.2702 -8.9490 -6.9389 -67.9216 -3.0534 7.4729 -1.1989 -0.4153 11.2269 4.0284 -4.5612 9.7673 -2.4189 -815.1283 -768.2917 -247.6045 5.5682 -77.0834 16.1257 -17.8224 -18.0864 -46.2780 -291.9954 -157.3460 -184.6540 -13.8076 -39.2085 -5.8250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612323 RMSD=4.960e-09 PG=C01 [X(H14O7)] 0 -2.0201781706 -1.0670077148 0.5351610208 0 -2.7584194716 -1.6777993815 0.6468855458 0 -1.2837864903 -1.5761824444 0.1288700067 0 1.257027663 -1.1797165795 0.7753345166 0 -0.7437232839 0.6317499271 2.3279205823 0 -0.8250962839 1.4960156349 1.9050137294 0 -1.875608861 1.2706664592 -0.9729492059 0 -2.0417471975 0.4671768295 -0.4372788601 0 -1.2884485442 0.0347923777 1.7738939693 0 -1.6005062951 1.9372055632 -0.3307256396 0 1.6424929903 -0.549498756 1.4142690116 0 0.8605709628 -0.0999157425 1.7986619927 0 2.5505147423 1.2122002002 -0.511906982 0 2.2710468864 0.6386861084 0.2394212623 0 2.3987299099 2.1163283842 -0.2106553596 0 0.286592621 -1.9892970964 -0.6175936685 0 0.3836970807 -1.2617274484 -1.2800270926 0 0.452442809 -2.8154726617 -1.0875388531 0 0.4811954023 0.2693381304 -2.1458814475 0 -0.331866369 0.6871810387 -1.791323239 0 1.2130255824 0.6792406883 -1.6371201129 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0202,-1.067,.5352;-2.7584,-1.6778,.6469;-1.2838,-1.5762,.1289;1.257,-1.1797,.7753;-.7437,.6318,2.3279;-.8251,1.496,1.905;-1.8756,1.2707,-.9729;-2.0417,.4672,-.4373;-1.2884,.0348,1.7739;-1.6005,1.9372,-.3307;1.6425,-.5495,1.4143;.8606,-.0999,1.7987;2.5505,1.2122,-.5119;2.271,.6387,.2394;2.3987,2.1163,-.2107;.2866,-1.9893,-.6176;.3837,-1.2617,-1.28;.4524,-2.8155,-1.0875;.4812,.2693,-2.1459;-.3319,.6872,-1.7913;1.213,.6792,-1.6371; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 392.0220444050 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0188039649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964650 0.000000 0.983160 1.566272 0.000000 3.287927 4.048259 2.651573 0.000000 2.780126 3.495554 3.162666 3.113670 0.000000 3.142261 3.923484 3.578196 3.573648 0.965623 0.000000 2.785681 3.478027 3.109471 4.344454 3.547551 3.071975 0.000000 1.816543 2.507978 2.251743 3.881315 3.059130 2.832858 0.979867 0.000000 1.812140 2.522684 2.302469 2.991923 0.979811 1.538526 3.068760 2.375647 0.000000 3.154549 3.919789 3.557448 4.370821 3.083292 2.407164 0.965612 1.538516 2.854116 0.000000 3.802079 4.607599 3.356999 0.976727 2.814984 3.242523 4.624808 4.246821 3.010174 4.443619 0.000000 3.290960 4.112590 3.092869 1.539593 1.840981 2.323743 4.128802 3.707354 2.153380 3.839408 0.980451 0.000000 5.213672 6.154647 4.784092 3.008549 4.387886 4.161347 4.450455 4.652902 4.620478 4.217752 2.763737 3.149014 0.000000 4.627253 5.552267 4.189833 2.149890 3.667522 3.618745 4.366234 4.368928 3.922920 4.123123 1.785254 2.228499 0.985655 0.000000 5.496965 6.459642 5.225977 3.624855 4.303877 3.905624 4.423371 4.742246 4.676164 4.005046 3.212306 3.363782 0.965007 1.549935 0.000000 2.738732 3.311803 1.787166 1.880801 4.075229 4.443738 3.927945 3.389387 3.506694 4.365874 2.835481 3.120497 3.922512 3.402768 4.634963 0.000000 3.018516 3.709313 2.205533 2.234713 4.227720 4.383014 3.407606 3.095499 3.715302 3.882191 3.057952 3.324987 3.377192 3.079348 4.076172 0.988739 0.000000 3.435715 3.822586 2.455602 2.606406 4.997952 5.401519 4.704199 4.173681 4.398012 5.232143 3.579092 3.983839 4.577708 4.123028 5.373976 0.964842 1.567132 0.000000 3.902650 4.699574 3.419883 3.351892 4.652598 4.429547 2.816550 3.053474 4.307121 3.226462 3.833246 3.979912 2.800169 3.004938 3.291415 2.734039 1.761639 3.261437 0.000000 3.367507 4.174465 3.117067 3.549313 4.140153 3.815809 1.842100 2.192152 3.748524 2.303335 3.962738 3.863861 3.196979 3.301732 3.463687 2.987251 2.138153 3.657736 0.980497 0.000000 4.268699 5.152154 3.799964 3.045915 4.421840 4.167466 3.214120 3.475361 4.278750 3.347403 3.317411 3.540608 1.827301 2.154637 2.346469 3.003133 2.140714 3.618501 0.981037 1.552589 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.2553,-.0223,.6421;-3.0927,-.0836,1.1171;-1.5387,-.1411,1.3047;.7454,1.2013,1.198;-1.2506,1.912,-1.0836;-1.0524,1.4087,-1.8835;-1.2729,-1.6197,-1.4178;-1.7252,-1.0892,-.7292;-1.7157,1.2755,-.5017;-1.0742,-.9867,-2.1194;1.0425,1.8676,.5486;.2784,1.9573,-.0593;2.7582,.1543,-.7777;2.1799,.8349,-.3608;2.6934,.3139,-1.7273;.0769,-.3408,2.0421;.4861,-1.0056,1.4354;.2165,-.6633,2.9407;1.0979,-1.9352,.0698;.3071,-1.8804,-.5074;1.7183,-1.2687,-.2953; 1.2530605 1.0242889 0.8957713 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.88D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366641897719 -535.380383304035 -0.013741406316 -535.380446350443 -0.000063046408 -535.380458717826 -0.000012367383 -535.380465407033 -0.000006689208 -535.380465455492 -0.000000048459 -535.380465463898 -0.000000008406 -535.380465464193 -0.000000000294 -535.380465464 8 5.334548710569e+02 -2.049337635858e+03 5.884910345504e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT515.799S Mon Apr 24 14:49:49 2023 -19.13237 -19.12907 -19.12469 -19.12456 -19.12126 -19.11448 -19.11259 -1.02883 -1.01640 -1.01333 -1.01175 -1.00571 -0.99720 -0.98957 -0.55074 -0.53743 -0.52999 -0.52875 -0.52750 -0.51854 -0.51824 -0.44010 -0.41923 -0.40722 -0.40350 -0.39195 -0.39082 -0.37639 -0.33426 -0.32766 -0.32471 -0.32223 -0.32201 -0.31578 -0.31453 0.00262 0.04358 0.04584 0.06433 0.07455 0.10146 0.10536 0.11114 0.11366 0.13075 0.13929 0.15255 0.15758 0.16039 0.16274 0.17148 0.17371 0.18363 0.19639 0.20862 0.21231 0.22126 0.22709 0.23281 0.23845 0.24206 0.24659 0.26017 0.26762 0.26828 0.27261 0.27371 0.28188 0.28796 0.28990 0.30457 0.35028 0.38378 0.40665 0.42362 0.44424 0.47231 0.48322 0.49371 0.50561 0.51090 0.51306 0.52719 0.53848 0.55209 0.55568 0.56137 0.57172 0.58210 0.58756 0.60021 0.60301 0.62764 0.64920 0.66525 0.67795 0.68700 0.70587 0.72187 0.72357 0.74069 0.74510 0.75858 0.78245 0.79305 0.80945 0.81752 0.83897 0.85110 0.85984 0.86483 0.87647 0.88689 0.89145 0.89774 0.90500 0.90972 0.92433 0.93076 0.94321 0.95275 0.95689 0.96321 0.97777 0.99550 1.00138 1.00425 1.02198 1.02588 1.03792 1.04054 1.05380 1.06977 1.07899 1.08124 1.09193 1.10624 1.11028 1.11857 1.12857 1.15258 1.16475 1.17592 1.18643 1.19166 1.21655 1.23956 1.24727 1.26800 1.28563 1.29518 1.30171 1.31701 1.33066 1.34656 1.34856 1.36272 1.37218 1.38203 1.39959 1.42118 1.43854 1.46610 1.48422 1.49882 1.51495 1.51860 1.52624 1.53307 1.56089 1.57427 1.58713 1.63721 1.64481 1.68263 1.69460 1.70650 1.73540 1.76587 1.78569 1.80064 1.84952 1.89246 1.94391 2.00688 2.01631 2.05924 2.09961 2.11907 2.19006 2.19587 2.24678 2.26015 2.31179 2.33530 2.34172 2.66959 2.69310 2.70598 2.72163 2.74444 2.76010 2.77798 2.78211 2.80825 2.84165 2.88089 2.88649 2.97093 3.01464 3.06716 3.10305 3.11744 3.15088 3.17344 3.18126 3.19594 3.22082 3.24020 3.25525 3.27093 3.29684 3.31617 3.32183 3.33799 3.35659 3.38156 3.38872 3.41300 3.41481 3.42856 3.43894 3.45505 3.46634 3.47276 3.47459 3.48639 3.49975 3.51110 3.52419 3.54902 3.56274 3.57297 3.59536 3.62124 3.79670 3.81008 3.84385 3.85970 3.87908 3.91951 3.95718 4.01190 4.01978 4.03349 4.06214 4.06721 4.12140 4.13981 4.14783 4.16460 4.17526 4.19443 4.19962 4.23355 4.24483 4.26831 4.32734 4.35841 4.37214 4.39304 4.40006 4.43954 4.63330 4.64545 4.65082 4.65656 4.66287 4.76329 4.76507 4.81717 4.83431 4.87242 4.88373 4.89287 4.89669 4.92143 5.00967 5.01310 5.01668 5.02460 5.05265 5.15211 5.15564 5.16159 5.16324 5.18968 5.20373 5.21968 5.23529 5.25664 5.27385 5.28282 5.29156 5.29836 5.30971 5.31504 5.32636 5.33868 5.35742 5.37323 5.37777 5.38218 5.39997 5.41685 5.42070 5.42897 5.44412 5.45644 5.46877 5.50944 5.52533 5.53959 5.58517 5.59437 5.59756 5.60182 5.61095 5.62193 5.66282 5.67589 5.68737 5.70298 5.72693 5.74590 5.76055 5.78982 5.81198 5.82045 5.84427 5.89419 5.90724 5.93095 6.94696 6.95336 6.95581 6.97238 6.98718 7.00276 7.01004 7.01780 7.03177 7.05371 7.07717 7.08942 7.10073 7.15595 14.35848 14.36327 14.36600 14.36901 14.37602 14.38122 14.38434 14.38747 14.39470 14.39538 14.40498 14.41334 14.43566 14.43754 14.45669 14.46510 14.46681 14.47183 14.48351 14.50625 14.51250 14.66890 14.67240 14.67837 14.68849 14.69123 14.69590 14.71313 15.05980 15.06511 15.06699 15.07568 15.08046 15.08255 15.08814 50.00759 50.01847 50.02265 50.03263 50.06704 50.07160 50.09790 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.729533 0.323034 0.424281 0.379294 -0.720113 0.283550 -0.716037 0.423747 0.419577 0.282966 -0.831883 0.440797 -0.782358 0.484504 0.285837 -0.746165 0.450876 0.321269 -0.883014 0.445943 0.443429 -0.00000 -4.8388 -0.3569 -0.0494 4.8522 -51.9407 -71.6703 -28.2221 1.1877 -8.6390 -6.7352 -1.3297 -21.0592 22.3889 1.1877 -8.6390 -6.7352 -65.2031 -2.8989 7.6429 -1.2338 -0.6974 11.4275 4.0152 -4.5111 9.1230 -2.3659 -803.0197 -751.4711 -247.7121 4.4578 -76.4404 15.5358 -17.5181 -17.6711 -45.1157 -287.6011 -158.3281 -182.8360 -12.8655 -36.1687 -5.4210 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3804655 RMSD=8.520e-09 Dipole=-1.8392532,-0.3117605,0.4052847 Quadrupole=-3.6467004,17.1781968,-13.5314964,5.1449823,-3.2133419,6.7944982 PG=C01 [X(H14O7)] 0 -2.0201781706 -1.0670077148 0.5351610208 0 -2.7584194716 -1.6777993815 0.6468855458 0 -1.2837864903 -1.5761824444 0.1288700067 0 1.257027663 -1.1797165795 0.7753345166 0 -0.7437232839 0.6317499271 2.3279205823 0 -0.8250962839 1.4960156349 1.9050137294 0 -1.875608861 1.2706664592 -0.9729492059 0 -2.0417471975 0.4671768295 -0.4372788601 0 -1.2884485442 0.0347923777 1.7738939693 0 -1.6005062951 1.9372055632 -0.3307256396 0 1.6424929903 -0.549498756 1.4142690116 0 0.8605709628 -0.0999157425 1.7986619927 0 2.5505147423 1.2122002002 -0.511906982 0 2.2710468864 0.6386861084 0.2394212623 0 2.3987299099 2.1163283842 -0.2106553596 0 0.286592621 -1.9892970964 -0.6175936685 0 0.3836970807 -1.2617274484 -1.2800270926 0 0.452442809 -2.8154726617 -1.0875388531 0 0.4811954023 0.2693381304 -2.1458814475 0 -0.331866369 0.6871810387 -1.791323239 0 1.2130255824 0.6792406883 -1.6371201129