Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF119 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:.8273,.8186,1.6126;.9298,-.1691,1.6595;1.2916,1.1701,2.3791;1.5522,1.256,.0729;-1.7365,1.7016,1.3049;-2.2718,1.2379,1.9558;-2.4231,.5665,-1.0672;-2.1851,.9889,-.2106;-.8238,1.3763,1.4574;-2.7268,-.313,-.8226;1.8566,1.4423,-.8404;1.5164,2.3222,-1.0291;.0068,-.184,-2.1134;-.8557,.1538,-1.7907;.6763,.3932,-1.6921;1.1235,-1.8166,1.6176;.7049,-2.0825,.7612;2.0669,-1.9401,1.4733;-.0059,-2.4678,-.7241;.5968,-3.0727,-1.1667;.0326,-1.6339,-1.2577; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071479/Gau-16326.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071479/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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/ CONF119 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 1 1 1 1 2 4 5 5 5 7 7 7 11 11 13 13 13 16 16 17 19 19 2 3 4 9 16 11 6 8 9 8 10 14 12 15 14 15 21 17 18 19 20 21 0.994 0.9626 1.7571 1.7497 1.6594 0.9806 0.962 1.7338 0.9809 0.9842 0.962 1.775 0.9621 1.7942 0.9809 0.9793 1.6837 0.9895 0.9623 1.6912 0.9618 0.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 6 6 8 8 8 10 4 4 12 14 14 15 2 2 17 17 17 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 9 4 9 9 8 9 9 10 14 14 12 15 15 15 21 21 17 18 18 20 21 21 105.992 104.2472 114.7228 114.0713 114.164 103.429 104.4387 104.6326 103.9078 104.326 103.9435 99.7796 104.2767 97.2874 102.0618 104.8739 98.2175 106.1716 103.8403 104.2178 104.5071 106.5056 105.3623 104.9048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 1 7 11 16 13 1 1 5 1 7 11 16 13 2 4 8 9 14 15 17 21 2 4 8 9 14 15 17 21 16 11 7 5 13 13 19 19 16 11 7 5 13 13 19 19 7 7 4 13 1 5 4 1 7 7 4 13 1 5 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.9392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.9719 179.0357 176.6193 177.218 177.3034 177.5611 178.6195 176.1879 182.5367 178.8705 182.1401 172.6606 181.2446 180.3024 176.4902 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 2 2 3 3 4 4 2 2 3 3 9 9 3 3 4 4 9 9 6 6 9 9 8 8 10 10 4 4 12 12 14 14 15 15 2 2 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 5 5 5 5 5 5 11 11 11 11 11 11 16 16 16 16 16 16 7 7 7 7 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 6 8 6 8 6 8 12 15 12 15 12 15 17 18 17 18 17 18 10 14 10 14 15 21 15 21 14 21 14 21 17 20 17 20 20 21 20 21 48.3019 -61.0384 -75.4378 175.2219 160.4721 51.1317 162.1437 58.9755 -81.9966 174.8352 42.9338 -60.2344 -174.3531 -65.7719 -54.0398 54.5415 56.9524 165.5336 -25.6 -129.3726 83.6363 -20.1363 -23.1398 84.7177 -129.8344 -21.9769 56.0743 -46.4825 -50.0298 -152.5866 -88.2788 158.6995 19.4809 -93.5408 133.8063 22.9516 25.3504 -85.5044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 382.4799141415 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= 2.41D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 43 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00053 0.00126 0.00245 0.00405 0.00420 0.00577 0.00642 0.00751 0.01008 0.01241 0.01394 0.01527 0.01696 0.01728 0.01987 0.02134 0.02428 0.03520 0.03767 0.03946 0.04041 0.04638 0.04823 0.05315 0.05519 0.05712 0.06125 0.06208 0.06415 0.06679 0.06867 0.07137 0.07214 0.07550 0.08092 0.08315 0.08964 0.09486 0.09987 0.10599 0.12000 0.12132 0.46741 0.47130 0.48477 0.48715 0.49428 0.49650 0.50232 0.50996 0.54639 0.54955 0.55048 0.55061 0.55169 0.57263 -2.24333658e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.87133 1.82435 3.36332 3.34843 3.25659 1.85785 1.82379 3.34106 1.85887 1.86169 1.82371 3.40551 1.82395 3.42550 1.85622 1.85436 3.27912 1.86567 1.82388 3.30709 1.82359 1.86994 1.85207 1.87256 1.90142 2.01989 1.99265 1.82060 1.92060 1.83435 1.88645 1.83478 1.80938 1.88102 1.83486 1.72045 1.90224 1.82964 1.81893 1.84329 1.84525 1.91463 1.83689 1.92946 1.87258 1.83838 3.04817 3.04915 3.07647 3.07604 3.10960 3.09996 3.10748 3.10011 3.12017 3.24281 3.19643 3.17971 3.11787 3.20391 3.21288 3.09163 0.80351 -1.24838 -1.28073 2.95057 2.78878 0.73690 2.98280 1.03819 -1.23564 3.10293 0.98826 -0.95635 -2.87331 -0.90649 -0.68611 1.28071 1.24437 -3.07200 -0.10449 -2.08378 1.89664 -0.08265 -0.67311 1.24971 -2.60585 -0.68304 0.95276 -0.94409 -0.95032 -2.84718 -1.38741 2.83084 0.52676 -1.53817 2.11355 0.11296 0.08194 -1.91864 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00008 -0.00001 -0.00128 -0.00027 -0.00006 0.00016 0.00002 0.00060 0.00004 -0.00004 0.00002 0.00007 0.00003 -0.00107 -0.00005 0.00002 0.00052 0.00010 0.00000 -0.00130 -0.00000 0.00004 0.00026 -0.00173 -0.00235 0.00037 0.00042 0.00262 -0.00160 0.00006 0.00332 -0.00015 -0.00438 0.00418 -0.00017 0.00056 0.00114 0.00110 -0.00110 -0.00542 -0.00278 -0.00401 0.00024 0.00005 0.00508 0.00018 -0.00171 -0.00002 0.00244 -0.00158 0.00157 0.00452 0.00086 -0.00065 -0.00002 -0.00188 0.00130 -0.00061 -0.00255 0.00385 0.00106 -0.00009 -0.00077 -0.00028 0.00017 0.00066 -0.00268 -0.00219 0.00917 0.00757 0.00873 0.00714 0.01127 0.00968 0.00405 0.00120 0.00404 0.00120 0.00482 0.00198 -0.00299 -0.00612 -0.00146 -0.00459 0.00617 0.00038 0.00684 0.00105 -0.00674 -0.00440 -0.00785 -0.00551 0.00404 0.00138 0.00287 0.00022 -0.00311 -0.00655 0.00227 -0.00116 -0.00007 0.00001 0.00137 0.00032 0.00002 -0.00017 -0.00002 -0.00069 -0.00004 0.00004 -0.00002 -0.00004 -0.00003 0.00122 0.00004 -0.00004 -0.00069 -0.00010 0.00000 0.00131 0.00000 -0.00002 -0.00028 0.00162 0.00268 -0.00039 -0.00037 -0.00283 0.00172 -0.00008 -0.00338 0.00017 0.00419 -0.00386 0.00016 -0.00068 -0.00144 -0.00109 0.00122 0.00571 0.00278 0.00409 -0.00025 -0.00009 -0.00548 -0.00020 0.00173 -0.00011 -0.00241 0.00179 -0.00152 -0.00462 -0.00078 0.00081 0.00021 0.00186 -0.00148 0.00056 0.00275 -0.00388 -0.00109 0.00009 0.00105 0.00043 -0.00010 -0.00071 0.00289 0.00227 -0.00965 -0.00764 -0.00930 -0.00729 -0.01198 -0.00997 -0.00433 -0.00140 -0.00438 -0.00145 -0.00528 -0.00236 0.00350 0.00639 0.00194 0.00483 -0.00645 -0.00027 -0.00719 -0.00101 0.00714 0.00461 0.00841 0.00587 -0.00436 -0.00149 -0.00300 -0.00012 0.00309 0.00677 -0.00240 0.00128 0.00001 0.00000 0.00009 0.00005 -0.00004 -0.00000 0.00000 -0.00009 -0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00015 -0.00000 -0.00002 -0.00017 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00011 0.00032 -0.00002 0.00005 -0.00021 0.00012 -0.00002 -0.00005 0.00001 -0.00019 0.00032 -0.00001 -0.00011 -0.00031 0.00001 0.00011 0.00029 0.00001 0.00008 -0.00000 -0.00003 -0.00040 -0.00001 0.00002 -0.00012 0.00003 0.00021 0.00006 -0.00010 0.00009 0.00017 0.00019 -0.00002 -0.00017 -0.00005 0.00020 -0.00002 -0.00004 0.00001 0.00028 0.00015 0.00007 -0.00005 0.00021 0.00009 -0.00048 -0.00007 -0.00057 -0.00015 -0.00070 -0.00029 -0.00027 -0.00020 -0.00033 -0.00026 -0.00045 -0.00038 0.00050 0.00027 0.00049 0.00025 -0.00028 0.00012 -0.00036 0.00004 0.00041 0.00020 0.00057 0.00036 -0.00032 -0.00010 -0.00014 0.00009 -0.00002 0.00023 -0.00013 0.00012 1.87133 1.82436 3.36341 3.34848 3.25655 1.85785 1.82379 3.34096 1.85886 1.86169 1.82370 3.40553 1.82395 3.42565 1.85622 1.85435 3.27896 1.86568 1.82388 3.30710 1.82359 1.86996 1.85205 1.87245 1.90174 2.01987 1.99270 1.82039 1.92072 1.83433 1.88640 1.83479 1.80919 1.88133 1.83485 1.72034 1.90194 1.82965 1.81905 1.84358 1.84527 1.91472 1.83689 1.92943 1.87219 1.83837 3.04818 3.04903 3.07650 3.07625 3.10966 3.09986 3.10757 3.10028 3.12036 3.24279 3.19626 3.17966 3.11807 3.20389 3.21284 3.09164 0.80378 -1.24822 -1.28065 2.95052 2.78900 0.73699 2.98232 1.03812 -1.23620 3.10278 0.98756 -0.95664 -2.87358 -0.90670 -0.68643 1.28045 1.24392 -3.07238 -0.10399 -2.08351 1.89712 -0.08240 -0.67339 1.24983 -2.60621 -0.68299 0.95317 -0.94390 -0.94975 -2.84682 -1.38774 2.83074 0.52663 -1.53808 2.11353 0.11320 0.08181 -1.91852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001281 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.018994e-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 1 1 1 1 2 4 5 5 5 7 7 7 11 11 13 13 13 16 16 17 19 19 2 3 4 9 16 11 6 8 9 8 10 14 12 15 14 15 21 17 18 19 20 21 0.9903 0.9654 1.7798 1.7719 1.7233 0.9831 0.9651 1.768 0.9837 0.9852 0.9651 1.8021 0.9652 1.8127 0.9823 0.9813 1.7352 0.9873 0.9652 1.75 0.965 0.9895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 6 6 8 8 8 10 4 4 12 14 14 15 2 2 17 17 17 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 9 4 9 9 8 9 9 10 14 14 12 15 15 15 21 21 17 18 18 20 21 21 106.1157 107.29 108.9432 115.7311 114.1706 104.3124 110.042 105.1005 108.0857 105.125 103.6701 107.7743 105.1298 98.5746 108.9904 104.8304 104.2172 105.6128 105.7253 109.7004 105.2463 110.5501 107.2912 105.3317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 7 11 16 13 1 1 5 1 7 11 16 2 4 8 9 14 15 17 21 2 4 8 9 14 15 17 16 11 7 5 13 13 19 19 16 11 7 5 13 13 19 7 7 4 13 1 5 4 1 7 7 4 13 1 5 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7034 176.2686 176.2438 178.1668 177.6146 178.0454 177.623 178.7725 185.7996 183.1421 182.1838 178.6408 183.5706 184.0844 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 2 2 3 3 4 4 2 2 3 3 9 9 3 3 4 4 9 9 6 6 9 9 8 8 10 10 4 4 12 12 14 14 15 15 2 2 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 5 5 5 5 5 5 11 11 11 11 11 11 16 16 16 16 16 16 7 7 7 7 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 6 8 6 8 6 8 12 15 12 15 12 15 17 18 17 18 17 18 10 14 10 14 15 21 15 21 14 21 14 21 17 20 17 20 20 21 20 46.0376 -71.5268 -73.3803 169.0553 159.7854 42.221 170.9021 59.4839 -70.7968 177.7849 56.6234 -54.7949 -164.6285 -51.9383 -39.3109 73.3793 71.2971 -176.0127 -5.9869 -119.3915 108.6694 -4.7353 -38.5661 71.6029 -149.3042 -39.1351 54.589 -54.0926 -54.4495 -163.1311 -79.493 162.1952 30.1814 -88.1304 121.0975 6.4723 4.6951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0169852026 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:.8273,.8186,1.6126;.9298,-.1691,1.6594;1.2916,1.1701,2.3791;1.5522,1.256,.0729;-1.7365,1.7016,1.3049;-2.2718,1.2379,1.9558;-2.4231,.5665,-1.0672;-2.1851,.9889,-.2106;-.8238,1.3763,1.4574;-2.7268,-.313,-.8226;1.8566,1.4423,-.8404;1.5164,2.3222,-1.0291;.0068,-.184,-2.1134;-.8557,.1538,-1.7907;.6763,.3932,-1.6921;1.1235,-1.8166,1.6175;.7049,-2.0825,.7612;2.0669,-1.9401,1.4733;-.0059,-2.4678,-.7241;.5968,-3.0727,-1.1667;.0326,-1.6339,-1.2577; 0.000000 0.994038 0.000000 0.962632 1.562699 0.000000 1.757128 2.221561 2.322492 0.000000 2.729022 3.276348 3.256662 3.540034 0.000000 3.146104 3.509636 3.589058 4.262474 0.961975 0.000000 4.220174 4.383780 5.102958 4.192651 2.717842 3.100379 0.000000 3.525276 3.813203 4.338987 3.757523 1.733794 2.182472 0.984244 0.000000 1.749676 2.346121 2.316669 2.752611 0.980859 1.537597 3.096337 2.187611 0.000000 4.454463 4.421783 5.347694 4.644728 3.092819 3.214337 0.961990 1.537117 3.416684 0.000000 2.732370 3.115244 3.280072 0.980579 4.192870 4.990471 4.374322 4.115538 3.531197 4.908065 0.000000 3.116798 3.711985 3.604745 1.533784 4.051385 4.943270 4.313167 4.018494 3.543177 4.999107 0.962109 0.000000 3.944780 3.884112 4.864850 3.040051 4.275412 4.875671 2.749926 3.130540 3.984386 3.025735 2.772603 3.120198 0.000000 3.854481 3.898202 4.799089 3.238225 3.571306 4.149355 1.774957 2.227361 3.470754 2.157769 3.149637 3.302844 0.980892 0.000000 3.335418 3.407864 4.190134 2.151042 4.063962 4.765779 3.166557 3.276777 3.624477 3.582740 1.794189 2.205947 0.979263 1.553782 0.000000 2.651784 1.659432 3.086819 3.465666 4.544820 4.579538 5.046294 4.707388 3.743338 4.800003 4.147232 4.928390 4.222798 4.406358 4.004663 0.000000 3.025848 2.125668 3.679753 3.512434 4.536006 4.616523 4.488237 4.327756 3.845119 4.173277 4.039259 4.823368 3.514924 3.734809 3.485518 0.989519 0.000000 3.027593 2.112873 3.330882 3.527218 5.268443 5.399680 5.735585 5.430809 4.399465 5.558619 4.103417 4.973174 4.493542 4.855904 4.171092 0.962331 1.543472 0.000000 4.117621 3.441108 4.954559 4.114585 4.949384 5.103809 3.894568 4.118414 4.495096 3.472271 4.332585 5.035315 2.673155 2.955116 3.096436 2.680097 1.691152 3.066495 0.000000 4.787465 4.065620 5.572857 4.602989 5.860697 6.046532 4.730091 5.014945 5.357108 4.333742 4.698828 5.474466 3.096602 3.593028 3.506460 3.099540 2.170075 3.226973 0.961778 0.000000 3.858104 3.385363 4.761713 3.525815 4.563194 4.887193 3.302825 3.590769 4.143347 3.090107 3.600563 4.231360 1.683704 2.066185 2.170770 3.080680 2.174719 3.419128 0.990774 1.548176 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:.0606,-1.9987,.056;.8713,-1.6658,-.4131;.1533,-2.9559,.099;.1097,-1.2028,1.6218;-2.3105,-1.1082,-.9599;-2.2731,-1.2387,-1.9122;-2.0675,1.5793,-.636;-2.1711,.6076,-.7529;-1.4554,-1.4559,-.6283;-1.5925,1.8644,-1.4225;.111,-.651,2.4324;-.785,-.7293,2.7741;.0275,1.7964,1.1321;-.7728,1.7295,.5689;.0637,.9477,1.6193;2.2309,-1.0211,-1.1128;2.0983,-.0438,-1.0314;2.9356,-1.2215,-.4889;1.8215,1.6136,-.8413;2.643,1.9921,-.5141;1.1871,1.6887,-.084; 1.0918245 0.9826049 0.8443092 -19.12824 -19.12364 -19.12297 -19.12177 -19.12037 -19.12012 -19.10959 -1.02996 -1.01942 -1.01692 -1.01426 -1.00321 -0.99900 -0.98970 -0.54084 -0.53475 -0.53317 -0.53124 -0.52870 -0.52765 -0.52059 -0.43244 -0.42331 -0.41576 -0.40171 -0.39708 -0.38972 -0.37770 -0.32954 -0.32438 -0.32204 -0.32170 -0.32038 -0.31825 -0.31248 0.00566 0.04628 0.04843 0.05648 0.08608 0.09020 0.10643 0.11288 0.11549 0.13284 0.13872 0.14633 0.15238 0.15891 0.16563 0.16924 0.17804 0.17906 0.18610 0.19950 0.20434 0.22421 0.22614 0.23371 0.24781 0.24923 0.25386 0.26282 0.26840 0.27676 0.29262 0.29479 0.29764 0.30234 0.31490 0.33125 0.34262 0.38680 0.40655 0.43740 0.45165 0.46685 0.49329 0.50734 0.52446 0.53026 0.55210 0.55656 0.57078 0.59378 0.60331 0.62615 0.62757 0.64907 0.67047 0.67705 0.92170 0.93700 0.95091 0.97393 0.98184 0.98819 0.99327 1.00413 1.01658 1.02990 1.03140 1.05169 1.06172 1.07352 1.08259 1.10019 1.10351 1.10744 1.11048 1.12705 1.16233 1.18937 1.22017 1.25456 1.27074 1.27817 1.29725 1.30677 1.32124 1.32896 1.34543 1.35720 1.37823 1.38485 1.39344 1.42221 1.43238 1.44833 1.46579 1.47825 1.49297 1.55293 1.59682 1.60150 1.61354 1.62073 1.62700 1.64917 1.67058 1.69788 1.72887 1.73634 1.75795 1.79108 1.81072 1.82942 2.01423 2.02965 2.03461 2.03945 2.04659 2.06233 2.28738 2.30103 2.32205 2.33531 2.37693 2.38807 2.41429 2.47819 2.58833 2.60607 2.61372 2.64092 2.64753 2.65767 2.71216 2.73710 2.74243 2.76361 2.81205 2.81342 2.82020 2.85087 3.07016 3.07970 3.08509 3.10182 3.10788 3.10900 3.11665 3.12515 3.13542 3.15443 3.16613 3.17386 3.17860 3.18766 3.29255 3.30678 3.31557 3.32291 3.33588 3.34567 3.35878 3.66747 3.68864 3.70417 3.71734 3.72320 3.74384 3.76641 3.90702 3.91110 3.91467 3.92221 3.93304 3.93794 3.95658 4.98488 5.00462 5.01408 5.02151 5.03411 5.04204 5.05802 5.38459 5.39801 5.39991 5.40669 5.42068 5.45337 5.49213 5.66070 5.67318 5.67937 5.68456 5.68598 5.69317 5.76365 49.88276 49.89026 49.89443 49.91841 49.92273 49.95112 49.97352 1-A. 2.8089 -5.2372 -1.7428 6.1931 -47.3429 -45.4591 -50.9469 4.2865 3.7801 -4.2498 0.5734 2.4572 -3.0306 4.2865 3.7801 -4.2498 78.7562 -53.0294 -18.9860 19.4834 -0.1596 8.9743 -44.1025 -6.5914 -9.1700 -0.3956 -760.3643 -588.9587 -487.1890 42.6592 12.9137 13.5412 -32.4017 8.5813 -1.5689 -243.5297 -203.6457 -208.3301 -5.2354 15.3273 24.8460 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:.9133,.8789,1.5938;.9958,-.1034,1.6888;1.3818,1.2612,2.3463;1.5484,1.3102,-.0119;-1.7487,1.5564,1.3984;-2.2231,1.0725,2.0856;-2.4999,.7469,-1.1212;-2.2687,1.0059,-.1992;-.8043,1.307,1.5149;-3.095,-.0072,-1.0292;1.8319,1.4414,-.9441;1.6385,2.3668,-1.1384;-.0861,-.206,-2.1289;-.9431,.1399,-1.7961;.591,.3969,-1.7535;1.0361,-1.8258,1.7262;.7709,-2.1194,.8217;1.9465,-2.1276,1.8343;.1956,-2.5515,-.7736;.8542,-3.0814,-1.2392;.1176,-1.714,-1.295; 0.000000 0.990263 0.000000 0.965406 1.563126 0.000000 1.779794 2.279457 2.364657 0.000000 2.753782 3.220404 3.284160 3.594511 0.000000 3.180649 3.449831 3.619277 4.322098 0.965106 0.000000 4.363280 4.564897 5.230274 4.235148 2.750985 3.235104 0.000000 3.654583 3.930851 4.457709 3.833781 1.768010 2.286226 0.985163 0.000000 1.771913 2.293366 2.339343 2.804738 0.983670 1.547149 3.183960 2.274480 0.000000 4.871517 4.912333 5.748472 4.932750 3.185985 3.409906 0.965066 1.548563 3.666974 0.000000 2.757005 3.165030 3.325986 0.983130 4.280317 5.075255 4.390658 4.190360 3.607547 5.136175 0.000000 3.194451 3.808895 3.664926 1.547089 4.308709 5.194336 4.444152 4.242634 3.759047 5.296620 0.965192 0.000000 4.004294 3.969358 4.933107 3.074461 4.279307 4.895266 2.783885 3.155355 4.010311 3.209810 2.792210 3.251920 0.000000 3.934952 3.995362 4.880849 3.280355 3.586171 4.192370 1.802118 2.248851 3.513462 2.289280 3.181261 3.472251 0.982271 0.000000 3.397111 3.501904 4.263921 2.187198 4.093007 4.807688 3.174202 3.311207 3.668428 3.778176 1.812699 2.314336 0.981288 1.556026 0.000000 2.710699 1.723314 3.167554 3.621881 4.393346 4.376269 5.218186 4.758927 3.639498 5.288247 4.293993 5.113397 4.329552 4.493099 4.152950 0.000000 3.099349 2.206069 3.758444 3.614063 4.493541 4.555160 4.763197 4.477561 3.834268 4.778300 4.113736 4.971985 3.619583 3.859385 3.604958 0.987270 0.000000 3.188174 2.241141 3.473483 3.922458 5.236024 5.262067 6.063621 5.632191 4.411944 6.173496 4.524444 5.397396 4.850856 5.164393 4.591618 0.965156 1.551572 0.000000 4.229291 3.563261 5.067288 4.162061 5.037083 5.211351 4.273815 4.365482 4.596152 4.167350 4.318496 5.138542 2.723464 3.096031 3.132019 2.735354 1.750035 3.169574 0.000000 4.869593 4.178709 5.656172 4.612425 5.936362 6.146393 5.091086 5.247812 5.439958 5.009066 4.636691 5.505350 3.153338 3.730535 3.526016 3.225374 2.275844 3.398350 0.965002 0.000000 3.962456 3.502574 4.869196 3.583210 4.629539 4.967041 3.596860 3.780592 4.227478 3.647579 3.608128 4.357874 1.735238 2.193887 2.211453 3.159675 2.251937 3.647994 0.989531 1.554144 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:.3103,-1.9919,.39;1.0752,-1.6594,-.144;.4943,-2.9221,.5713;.1657,-.9402,1.8185;-2.0337,-1.5,-.9689;-1.9006,-1.7704,-1.8858;-2.418,1.2155,-.7533;-2.2812,.2485,-.8829;-1.1876,-1.7113,-.514;-2.2809,1.6081,-1.6242;.1069,-.257,2.5231;-.7116,-.4525,2.9959;-.2595,1.9453,.8462;-1.0355,1.7045,.2942;-.1527,1.1955,1.4701;2.3221,-.9402,-1.0914;2.1893,.0349,-1.0126;3.1803,-1.1131,-.685;1.8208,1.742,-.8998;2.5667,2.2255,-.5241;1.0871,1.8417,-.2434; 1.0561372 0.9374634 0.8075120 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= 2.80D-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 1.10509846e+00 -2.06046498e+00 -6.85656773e-01 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 -0.000721491 0.000815252 -0.001289484 0.000031432 0.000124976 0.000300339 0.001188402 0.001272665 0.002244065 -0.001169584 -0.000599850 0.003025932 -0.000890568 0.002285837 -0.001709037 -0.002407750 -0.000920124 0.002560581 -0.000340115 0.001706113 -0.003001455 0.000326069 0.001042175 0.001635153 0.003311852 -0.000719880 0.000598115 -0.001867813 -0.003257478 0.000343054 0.001887403 -0.001467133 -0.002091135 -0.000254604 0.003460258 -0.001262399 0.000271447 -0.000923147 -0.002619300 -0.001716458 0.000893812 0.000317075 0.001794645 0.001173935 0.000419175 -0.001708179 -0.000814779 0.002151541 -0.000440890 -0.000515731 -0.000951277 0.003323976 -0.000867381 0.000382140 -0.002054253 -0.000666388 0.001430847 0.001671947 -0.002868431 -0.001612907 -0.000235466 0.000845299 -0.000871024 0.003460258 0.001640382 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359451174809 -535.359477977230 -0.000026802421 -535.359477726858 0.000000250372 -535.359478432655 -0.000000705797 -535.359478438495 -0.000000005840 -535.359478439073 -0.000000000577 -535.359478439195 -0.000000000122 -535.359478439 7 5.335123942876e+02 -2.017660507745e+03 5.731221161658e+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) PT10722.800S Mon Apr 24 18:58:17 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.792855 0.462610 0.335840 0.424075 -0.762912 0.319344 -0.739814 0.443000 0.442562 0.306538 -0.742231 0.313295 -0.817768 0.402728 0.419063 -0.757948 0.455110 0.311419 -0.772015 0.320477 0.429482 -0.00000 -19.13096 -19.12393 -19.12364 -19.12257 -19.12122 -19.12104 -19.11004 -1.02748 -1.01633 -1.01477 -1.01207 -1.00248 -0.99964 -0.98949 -0.54183 -0.53334 -0.53225 -0.53014 -0.52882 -0.52754 -0.52080 -0.42987 -0.42391 -0.41451 -0.39822 -0.39252 -0.38871 -0.37503 -0.33088 -0.32571 -0.32327 -0.32164 -0.32003 -0.31843 -0.31269 0.00542 0.04446 0.04852 0.05422 0.08309 0.08961 0.10799 0.11117 0.11368 0.13262 0.13602 0.14480 0.14848 0.15327 0.16312 0.16918 0.17170 0.17656 0.19069 0.19585 0.20957 0.21907 0.22183 0.23235 0.23671 0.24815 0.25215 0.25897 0.26404 0.27757 0.28213 0.28721 0.29321 0.30009 0.30624 0.32072 0.33205 0.37702 0.39767 0.42292 0.45330 0.45878 0.49479 0.50518 0.51394 0.52176 0.54556 0.56075 0.57233 0.59280 0.59932 0.60763 0.62804 0.63672 0.65485 0.66389 0.93827 0.94337 0.96046 0.97543 0.98728 0.99313 0.99775 1.01148 1.01574 1.02711 1.03264 1.05045 1.06215 1.06820 1.08281 1.09149 1.09822 1.10827 1.11624 1.12175 1.14915 1.20203 1.22408 1.25300 1.25586 1.27049 1.28648 1.29874 1.30172 1.32311 1.32890 1.33742 1.35561 1.37125 1.38076 1.39043 1.41773 1.43518 1.44587 1.45611 1.46662 1.53693 1.58998 1.59733 1.61214 1.61860 1.63199 1.63890 1.65631 1.66911 1.69837 1.74055 1.75158 1.79569 1.80686 1.83619 2.01303 2.02888 2.03099 2.03585 2.03976 2.05343 2.26542 2.27758 2.29416 2.30691 2.34917 2.37075 2.38110 2.42822 2.56105 2.57870 2.57947 2.59977 2.61045 2.62443 2.69605 2.71357 2.72147 2.74370 2.76639 2.78807 2.79479 2.82126 3.06990 3.07083 3.08322 3.09633 3.10621 3.11021 3.11781 3.12395 3.13106 3.14273 3.14470 3.15698 3.17079 3.18271 3.29460 3.29495 3.30963 3.31663 3.32131 3.33320 3.34976 3.67951 3.69336 3.70378 3.71341 3.71649 3.72584 3.74877 3.89707 3.89992 3.90341 3.91413 3.91827 3.92530 3.94232 4.98170 4.99150 5.00189 5.01136 5.02512 5.03333 5.05570 5.36635 5.38435 5.39454 5.40210 5.41073 5.44497 5.48004 5.64686 5.65534 5.66310 5.67171 5.67350 5.68921 5.74974 49.87308 49.88022 49.88986 49.90506 49.91079 49.93818 49.95405 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 -0.753961 0.440440 0.333497 0.415112 -0.752524 0.318320 -0.740700 0.431611 0.429189 0.310060 -0.743064 0.318038 -0.810088 0.410511 0.405515 -0.755193 0.440581 0.318631 -0.761142 0.320514 0.424656 0.00000 1.35340571e+00 -2.11433117e+00 -4.24893754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4400 -5.3741 -1.0800 6.4715 -44.8663 -43.3415 -47.0854 1.0645 4.5979 -5.2816 0.2314 1.7562 -1.9877 1.0645 4.5979 -5.2816 89.0909 -50.0417 -9.7640 23.5734 3.9629 0.8937 -46.4805 -13.1737 -5.2851 4.0001 -769.5015 -611.0244 -467.8127 16.0344 2.7714 -2.1308 -41.9944 7.1189 -8.3805 -226.7830 -206.6939 -190.2175 -11.5293 34.8323 10.8012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3594784 4.804E-9 7.446E-6 3.6934228,-0.3708861,-3.3225367,0.7347797,1.4636015,3.8209538 C01 [X(H14O7)] 1.1344856 -0.2548198 2.2650932 -0.000015303 -0.000010677 0.000013374 0.000001541 -0.000007846 0.000001369 0.000000061 -0.000001705 0.000004117 0.000001638 -0.000000898 -0.000002031 -0.000008134 -0.000001941 -0.000002995 -0.000001135 0.000000185 0.000000173 -0.000003088 -0.000002858 -0.000001246 0.000004722 0.000007191 -0.000003850 0.000008082 -0.000002265 -0.000001513 -0.000003138 0.000013627 -0.000001661 0.000018195 -0.000001255 0.000006347 0.000001303 0.000001783 0.000005670 -0.000003619 0.000009935 0.000012465 0.000022514 0.000004688 -0.000010950 -0.000004810 -0.000002180 -0.000000028 -0.000006065 0.000000948 0.000008909 -0.000008515 -0.000004736 -0.000021184 -0.000005020 -0.000006953 -0.000001519 -0.000003720 -0.000008773 0.000002401 -0.000000819 0.000000865 -0.000004275 0.000005309 0.000012867 -0.000003573 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:.9133,.8789,1.5938;.9958,-.1034,1.6888;1.3818,1.2612,2.3463;1.5484,1.3102,-.0119;-1.7487,1.5564,1.3984;-2.2231,1.0725,2.0856;-2.4999,.7469,-1.1212;-2.2687,1.0059,-.1992;-.8043,1.307,1.5149;-3.095,-.0072,-1.0292;1.8319,1.4414,-.9441;1.6385,2.3668,-1.1384;-.0861,-.206,-2.1289;-.9431,.1399,-1.7961;.591,.3969,-1.7535;1.0361,-1.8258,1.7262;.7709,-2.1194,.8217;1.9465,-2.1276,1.8343;.1956,-2.5515,-.7736;.8542,-3.0814,-1.2392;.1176,-1.714,-1.295; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF119 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:.9133,.8789,1.5938;.9958,-.1034,1.6888;1.3818,1.2612,2.3463;1.5484,1.3102,-.0119;-1.7487,1.5564,1.3984;-2.2231,1.0725,2.0856;-2.4999,.7469,-1.1212;-2.2687,1.0059,-.1992;-.8043,1.307,1.5149;-3.095,-.0072,-1.0292;1.8319,1.4414,-.9441;1.6385,2.3668,-1.1384;-.0861,-.206,-2.1289;-.9431,.1399,-1.7961;.591,.3969,-1.7535;1.0361,-1.8258,1.7262;.7709,-2.1194,.8217;1.9465,-2.1276,1.8343;.1956,-2.5515,-.7736;.8542,-3.0814,-1.2392;.1176,-1.714,-1.295; Optimization 7H2O-solo/ CONF119 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/CONF119/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 1 1 1 1 2 4 5 5 5 7 7 7 11 11 13 13 13 16 16 17 19 19 2 3 4 9 16 11 6 8 9 8 10 14 12 15 14 15 21 17 18 19 20 21 0.9903 0.9654 1.7798 1.7719 1.7233 0.9831 0.9651 1.768 0.9837 0.9852 0.9651 1.8021 0.9652 1.8127 0.9823 0.9813 1.7352 0.9873 0.9652 1.75 0.965 0.9895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 6 6 8 8 8 10 4 4 12 14 14 15 2 2 17 17 17 20 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 4 9 4 9 9 8 9 9 10 14 14 12 15 15 15 21 21 17 18 18 20 21 21 106.1157 107.29 108.9432 115.7311 114.1706 104.3124 110.042 105.1005 108.0857 105.125 103.6701 107.7743 105.1298 98.5746 108.9904 104.8304 104.2172 105.6128 105.7253 109.7004 105.2463 110.5501 107.2912 105.3317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 1 7 11 16 13 1 1 5 1 7 11 16 13 2 4 8 9 14 15 17 21 2 4 8 9 14 15 17 21 16 11 7 5 13 13 19 19 16 11 7 5 13 13 19 19 7 7 4 13 1 5 4 1 7 7 4 13 1 5 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7034 176.2686 176.2438 178.1668 177.6146 178.0454 177.623 178.7725 185.7996 183.1421 182.1838 178.6408 183.5706 184.0844 177.1374 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 2 2 3 3 4 4 2 2 3 3 9 9 3 3 4 4 9 9 6 6 9 9 8 8 10 10 4 4 12 12 14 14 15 15 2 2 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 5 5 5 5 5 5 11 11 11 11 11 11 16 16 16 16 16 16 7 7 7 7 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 6 8 6 8 6 8 12 15 12 15 12 15 17 18 17 18 17 18 10 14 10 14 15 21 15 21 14 21 14 21 17 20 17 20 20 21 20 21 46.0376 -71.5268 -73.3803 169.0553 159.7854 42.221 170.9021 59.4839 -70.7968 177.7849 56.6234 -54.7949 -164.6285 -51.9383 -39.3109 73.3793 71.2971 -176.0127 -5.9869 -119.3915 108.6694 -4.7353 -38.5661 71.6029 -149.3042 -39.1351 54.589 -54.0926 -54.4495 -163.1311 -79.493 162.1952 30.1814 -88.1304 121.0975 6.4723 4.6951 -109.9301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00037 0.00067 0.00159 0.00163 0.00212 0.00280 0.00303 0.00310 0.00382 0.00470 0.00492 0.00636 0.00698 0.00776 0.00994 0.01027 0.01107 0.01253 0.01297 0.01322 0.01341 0.01379 0.01491 0.01506 0.01649 0.01715 0.01748 0.01815 0.01828 0.01914 0.01940 0.01997 0.02020 0.02111 0.02216 0.04501 0.05442 0.05617 0.06235 0.06480 0.06785 0.06944 0.42036 0.42744 0.43523 0.44330 0.44565 0.45189 0.45886 0.46539 0.52630 0.52639 0.52649 0.52665 0.52699 0.52717 Angle between quadratic step and forces= 64.91 degrees. 1 2 0.00110809 0.00000078 0.00000063 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.87133 1.82435 3.36332 3.34843 3.25659 1.85785 1.82379 3.34106 1.85887 1.86169 1.82371 3.40551 1.82395 3.42550 1.85622 1.85436 3.27912 1.86567 1.82388 3.30709 1.82359 1.86994 1.85207 1.87256 1.90142 2.01989 1.99265 1.82060 1.92060 1.83435 1.88645 1.83478 1.80938 1.88102 1.83486 1.72045 1.90224 1.82964 1.81893 1.84329 1.84525 1.91463 1.83689 1.92946 1.87258 1.83838 3.04817 3.04915 3.07647 3.07604 3.10960 3.09996 3.10748 3.10011 3.12017 3.24281 3.19643 3.17971 3.11787 3.20391 3.21288 3.09163 0.80351 -1.24838 -1.28073 2.95057 2.78878 0.73690 2.98280 1.03819 -1.23564 3.10293 0.98826 -0.95635 -2.87331 -0.90649 -0.68611 1.28071 1.24437 -3.07200 -0.10449 -2.08378 1.89664 -0.08265 -0.67311 1.24971 -2.60585 -0.68304 0.95276 -0.94409 -0.95032 -2.84718 -1.38741 2.83084 0.52676 -1.53817 2.11355 0.11296 0.08194 -1.91864 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00059 -0.00037 -0.00010 -0.00002 -0.00000 -0.00017 0.00003 0.00000 -0.00001 0.00058 0.00001 0.00050 -0.00007 -0.00004 -0.00030 0.00006 0.00000 -0.00044 0.00000 0.00004 0.00002 -0.00035 0.00089 -0.00067 -0.00007 0.00026 0.00034 -0.00000 -0.00007 -0.00002 -0.00040 0.00124 -0.00003 -0.00096 -0.00100 0.00009 0.00094 0.00038 0.00008 -0.00022 -0.00002 -0.00015 -0.00076 0.00000 0.00007 0.00008 -0.00009 0.00029 0.00002 0.00020 0.00008 0.00018 -0.00003 0.00020 -0.00036 0.00009 0.00028 -0.00007 0.00001 0.00001 0.00001 -0.00041 -0.00060 -0.00102 0.00014 -0.00028 -0.00063 0.00082 -0.00129 0.00016 -0.00159 -0.00014 -0.00043 -0.00053 -0.00146 -0.00156 -0.00093 -0.00103 0.00210 0.00098 0.00217 0.00104 -0.00110 -0.00029 -0.00140 -0.00059 0.00060 -0.00065 0.00128 0.00003 -0.00084 -0.00031 -0.00024 0.00030 0.00053 0.00103 0.00074 0.00124 0.00001 0.00000 0.00059 -0.00037 -0.00010 -0.00002 -0.00000 -0.00017 0.00003 0.00000 -0.00001 0.00058 0.00001 0.00050 -0.00007 -0.00004 -0.00030 0.00006 0.00000 -0.00044 0.00000 0.00004 0.00002 -0.00035 0.00089 -0.00067 -0.00007 0.00026 0.00034 -0.00000 -0.00007 -0.00002 -0.00040 0.00124 -0.00004 -0.00096 -0.00100 0.00008 0.00094 0.00038 0.00008 -0.00022 -0.00002 -0.00016 -0.00076 0.00000 0.00007 0.00008 -0.00009 0.00029 0.00002 0.00020 0.00008 0.00018 -0.00003 0.00020 -0.00036 0.00009 0.00028 -0.00007 0.00002 0.00001 0.00001 -0.00041 -0.00060 -0.00102 0.00014 -0.00028 -0.00063 0.00082 -0.00129 0.00016 -0.00159 -0.00014 -0.00043 -0.00053 -0.00146 -0.00156 -0.00093 -0.00103 0.00210 0.00098 0.00217 0.00104 -0.00110 -0.00029 -0.00140 -0.00059 0.00060 -0.00065 0.00128 0.00003 -0.00085 -0.00031 -0.00024 0.00030 0.00053 0.00102 0.00074 0.00124 1.87134 1.82436 3.36392 3.34806 3.25650 1.85782 1.82379 3.34089 1.85890 1.86169 1.82370 3.40609 1.82396 3.42600 1.85616 1.85433 3.27882 1.86573 1.82388 3.30664 1.82359 1.86998 1.85209 1.87221 1.90231 2.01922 1.99258 1.82085 1.92094 1.83435 1.88638 1.83475 1.80898 1.88226 1.83483 1.71950 1.90124 1.82972 1.81987 1.84367 1.84533 1.91442 1.83687 1.92931 1.87182 1.83839 3.04823 3.04923 3.07638 3.07632 3.10962 3.10015 3.10756 3.10028 3.12014 3.24302 3.19607 3.17979 3.11815 3.20384 3.21289 3.09164 0.80351 -1.24879 -1.28132 2.94956 2.78892 0.73661 2.98217 1.03901 -1.23692 3.10310 0.98667 -0.95649 -2.87374 -0.90702 -0.68757 1.27915 1.24344 -3.07303 -0.10239 -2.08280 1.89881 -0.08160 -0.67420 1.24942 -2.60725 -0.68362 0.95336 -0.94474 -0.94905 -2.84714 -1.38826 2.83053 0.52653 -1.53787 2.11408 0.11399 0.08269 -1.91740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.004964 0.001108 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.655541e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 375.6731934982 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) -0.0160608079 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.990263 0.000000 0.965406 1.563126 0.000000 1.779794 2.279457 2.364657 0.000000 2.753782 3.220404 3.284160 3.594511 0.000000 3.180649 3.449831 3.619277 4.322098 0.965106 0.000000 4.363280 4.564897 5.230274 4.235148 2.750985 3.235104 0.000000 3.654583 3.930851 4.457709 3.833781 1.768010 2.286226 0.985163 0.000000 1.771913 2.293366 2.339343 2.804738 0.983670 1.547149 3.183960 2.274480 0.000000 4.871517 4.912333 5.748472 4.932750 3.185985 3.409906 0.965066 1.548563 3.666974 0.000000 2.757005 3.165030 3.325986 0.983130 4.280317 5.075255 4.390658 4.190360 3.607547 5.136175 0.000000 3.194451 3.808895 3.664926 1.547089 4.308709 5.194336 4.444152 4.242634 3.759047 5.296620 0.965192 0.000000 4.004294 3.969358 4.933107 3.074461 4.279307 4.895266 2.783885 3.155355 4.010311 3.209810 2.792210 3.251920 0.000000 3.934952 3.995362 4.880849 3.280355 3.586171 4.192370 1.802118 2.248851 3.513462 2.289280 3.181261 3.472251 0.982271 0.000000 3.397111 3.501904 4.263921 2.187198 4.093007 4.807688 3.174202 3.311207 3.668428 3.778176 1.812699 2.314336 0.981288 1.556026 0.000000 2.710699 1.723314 3.167554 3.621881 4.393346 4.376269 5.218186 4.758927 3.639498 5.288247 4.293993 5.113397 4.329552 4.493099 4.152950 0.000000 3.099349 2.206069 3.758444 3.614063 4.493541 4.555160 4.763197 4.477561 3.834268 4.778300 4.113736 4.971985 3.619583 3.859385 3.604958 0.987270 0.000000 3.188174 2.241141 3.473483 3.922458 5.236024 5.262067 6.063621 5.632191 4.411944 6.173496 4.524444 5.397396 4.850856 5.164393 4.591618 0.965156 1.551572 0.000000 4.229291 3.563261 5.067288 4.162061 5.037083 5.211351 4.273815 4.365482 4.596152 4.167350 4.318496 5.138542 2.723464 3.096031 3.132019 2.735354 1.750035 3.169574 0.000000 4.869593 4.178709 5.656172 4.612425 5.936362 6.146393 5.091086 5.247812 5.439958 5.009066 4.636691 5.505350 3.153338 3.730535 3.526016 3.225374 2.275844 3.398350 0.965002 0.000000 3.962456 3.502574 4.869196 3.583210 4.629539 4.967041 3.596860 3.780592 4.227478 3.647579 3.608128 4.357874 1.735238 2.193887 2.211453 3.159675 2.251937 3.647994 0.989531 1.554144 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:.3103,-1.9919,.39;1.0752,-1.6594,-.144;.4943,-2.9221,.5713;.1657,-.9402,1.8185;-2.0337,-1.5,-.9689;-1.9006,-1.7704,-1.8858;-2.418,1.2155,-.7533;-2.2812,.2485,-.8829;-1.1876,-1.7113,-.514;-2.2809,1.6081,-1.6242;.1069,-.257,2.5231;-.7116,-.4525,2.9959;-.2595,1.9453,.8462;-1.0355,1.7045,.2942;-.1527,1.1955,1.4701;2.3221,-.9402,-1.0914;2.1893,.0349,-1.0126;3.1803,-1.1131,-.685;1.8208,1.742,-.8998;2.5667,2.2255,-.5241;1.0871,1.8417,-.2434; 1.0561372 0.9374634 0.8075120 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= 2.80D-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 -535.359478439186 -535.359478439 1 5.335123829731e+02 -2.017660509596e+03 5.731221293312e+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 1.31D+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= 9.18D-01 1.33D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.14D-02 1.30D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.54D-05 4.68D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.47D-08 1.98D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.22D-11 7.41D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.47D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.367 -0.762 77.139 -0.366 -0.935 74.246 69.954 -0.544 71.234 -0.256 -0.866 69.159 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2130.600S Mon Apr 24 19:02:45 2023 -19.13096 -19.12393 -19.12364 -19.12257 -19.12122 -19.12104 -19.11004 -1.02748 -1.01633 -1.01477 -1.01207 -1.00248 -0.99964 -0.98949 -0.54183 -0.53334 -0.53225 -0.53014 -0.52882 -0.52754 -0.52080 -0.42987 -0.42391 -0.41451 -0.39822 -0.39252 -0.38871 -0.37503 -0.33088 -0.32571 -0.32327 -0.32164 -0.32003 -0.31843 -0.31269 0.00542 0.04446 0.04852 0.05422 0.08309 0.08961 0.10799 0.11117 0.11368 0.13262 0.13602 0.14480 0.14848 0.15327 0.16312 0.16918 0.17170 0.17656 0.19069 0.19585 0.20957 0.21907 0.22183 0.23235 0.23671 0.24815 0.25215 0.25897 0.26404 0.27757 0.28213 0.28721 0.29321 0.30009 0.30624 0.32072 0.33205 0.37702 0.39767 0.42292 0.45330 0.45878 0.49479 0.50518 0.51394 0.52176 0.54556 0.56075 0.57233 0.59280 0.59932 0.60763 0.62804 0.63672 0.65485 0.66389 0.93827 0.94337 0.96046 0.97543 0.98728 0.99313 0.99775 1.01148 1.01574 1.02711 1.03264 1.05045 1.06215 1.06820 1.08281 1.09149 1.09822 1.10827 1.11624 1.12175 1.14915 1.20203 1.22408 1.25300 1.25586 1.27049 1.28648 1.29874 1.30172 1.32311 1.32890 1.33742 1.35561 1.37125 1.38076 1.39043 1.41773 1.43518 1.44587 1.45611 1.46662 1.53693 1.58998 1.59733 1.61214 1.61860 1.63199 1.63890 1.65631 1.66911 1.69837 1.74055 1.75158 1.79569 1.80686 1.83619 2.01303 2.02888 2.03099 2.03585 2.03976 2.05343 2.26542 2.27758 2.29416 2.30691 2.34917 2.37075 2.38110 2.42822 2.56105 2.57870 2.57947 2.59977 2.61045 2.62443 2.69605 2.71357 2.72147 2.74370 2.76639 2.78807 2.79479 2.82126 3.06990 3.07083 3.08322 3.09633 3.10621 3.11021 3.11781 3.12395 3.13106 3.14273 3.14470 3.15698 3.17079 3.18271 3.29460 3.29495 3.30963 3.31663 3.32131 3.33320 3.34976 3.67951 3.69336 3.70378 3.71341 3.71649 3.72584 3.74877 3.89707 3.89992 3.90341 3.91413 3.91827 3.92530 3.94232 4.98170 4.99150 5.00189 5.01136 5.02512 5.03333 5.05570 5.36635 5.38435 5.39454 5.40210 5.41073 5.44497 5.48004 5.64686 5.65534 5.66310 5.67171 5.67350 5.68921 5.74974 49.87308 49.88022 49.88986 49.90506 49.91079 49.93818 49.95406 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 -0.753961 0.440440 0.333497 0.415112 -0.752524 0.318319 -0.740701 0.431611 0.429189 0.310060 -0.743064 0.318038 -0.810088 0.410511 0.405515 -0.755193 0.440581 0.318631 -0.761142 0.320513 0.424655 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 0.019976 -0.005016 0.000970 -0.009913 0.005938 0.004019 -0.015973 0.00000 1.35340554e+00 -2.11433093e+00 -4.24893840e-01 7.53666611e+01 -7.61913350e-01 7.71386703e+01 -3.66386847e-01 -9.34955120e-01 7.42464203e+01 -7.8415 -7.2109 -0.0013 -0.0010 -0.0005 10.5737 21.3913 36.1280 41.5845 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 17.6956 35.6669 40.9467 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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:.9133,.8789,1.5938;.9958,-.1034,1.6888;1.3818,1.2612,2.3463;1.5484,1.3102,-.0119;-1.7487,1.5564,1.3984;-2.2231,1.0725,2.0856;-2.4999,.7469,-1.1212;-2.2687,1.0059,-.1992;-.8043,1.307,1.5149;-3.095,-.0072,-1.0292;1.8319,1.4414,-.9441;1.6385,2.3668,-1.1384;-.0861,-.206,-2.1289;-.9431,.1399,-1.7961;.591,.3969,-1.7535;1.0361,-1.8258,1.7262;.7709,-2.1194,.8217;1.9465,-2.1276,1.8343;.1956,-2.5515,-.7736;.8542,-3.0814,-1.2392;.1176,-1.714,-1.295; 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:.9133,.8789,1.5938;.9958,-.1034,1.6888;1.3818,1.2612,2.3463;1.5484,1.3102,-.0119;-1.7487,1.5564,1.3984;-2.2231,1.0725,2.0856;-2.4999,.7469,-1.1212;-2.2687,1.0059,-.1992;-.8043,1.307,1.5149;-3.095,-.0072,-1.0292;1.8319,1.4414,-.9441;1.6385,2.3668,-1.1384;-.0861,-.206,-2.1289;-.9431,.1399,-1.7961;.591,.3969,-1.7535;1.0361,-1.8258,1.7262;.7709,-2.1194,.8217;1.9465,-2.1276,1.8343;.1956,-2.5515,-.7736;.8542,-3.0814,-1.2392;.1176,-1.714,-1.295; 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/ CONF119 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 35 375.6731934982 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) -0.0160608079 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990263 0.000000 0.965406 1.563126 0.000000 1.779794 2.279457 2.364657 0.000000 2.753782 3.220404 3.284160 3.594511 0.000000 3.180649 3.449831 3.619277 4.322098 0.965106 0.000000 4.363280 4.564897 5.230274 4.235148 2.750985 3.235104 0.000000 3.654583 3.930851 4.457709 3.833781 1.768010 2.286226 0.985163 0.000000 1.771913 2.293366 2.339343 2.804738 0.983670 1.547149 3.183960 2.274480 0.000000 4.871517 4.912333 5.748472 4.932750 3.185985 3.409906 0.965066 1.548563 3.666974 0.000000 2.757005 3.165030 3.325986 0.983130 4.280317 5.075255 4.390658 4.190360 3.607547 5.136175 0.000000 3.194451 3.808895 3.664926 1.547089 4.308709 5.194336 4.444152 4.242634 3.759047 5.296620 0.965192 0.000000 4.004294 3.969358 4.933107 3.074461 4.279307 4.895266 2.783885 3.155355 4.010311 3.209810 2.792210 3.251920 0.000000 3.934952 3.995362 4.880849 3.280355 3.586171 4.192370 1.802118 2.248851 3.513462 2.289280 3.181261 3.472251 0.982271 0.000000 3.397111 3.501904 4.263921 2.187198 4.093007 4.807688 3.174202 3.311207 3.668428 3.778176 1.812699 2.314336 0.981288 1.556026 0.000000 2.710699 1.723314 3.167554 3.621881 4.393346 4.376269 5.218186 4.758927 3.639498 5.288247 4.293993 5.113397 4.329552 4.493099 4.152950 0.000000 3.099349 2.206069 3.758444 3.614063 4.493541 4.555160 4.763197 4.477561 3.834268 4.778300 4.113736 4.971985 3.619583 3.859385 3.604958 0.987270 0.000000 3.188174 2.241141 3.473483 3.922458 5.236024 5.262067 6.063621 5.632191 4.411944 6.173496 4.524444 5.397396 4.850856 5.164393 4.591618 0.965156 1.551572 0.000000 4.229291 3.563261 5.067288 4.162061 5.037083 5.211351 4.273815 4.365482 4.596152 4.167350 4.318496 5.138542 2.723464 3.096031 3.132019 2.735354 1.750035 3.169574 0.000000 4.869593 4.178709 5.656172 4.612425 5.936362 6.146393 5.091086 5.247812 5.439958 5.009066 4.636691 5.505350 3.153338 3.730535 3.526016 3.225374 2.275844 3.398350 0.965002 0.000000 3.962456 3.502574 4.869196 3.583210 4.629539 4.967041 3.596860 3.780592 4.227478 3.647579 3.608128 4.357874 1.735238 2.193887 2.211453 3.159675 2.251937 3.647994 0.989531 1.554144 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:.3103,-1.9919,.39;1.0752,-1.6594,-.144;.4943,-2.9221,.5713;.1657,-.9402,1.8185;-2.0337,-1.5,-.9689;-1.9006,-1.7704,-1.8858;-2.418,1.2155,-.7533;-2.2812,.2485,-.8829;-1.1876,-1.7113,-.514;-2.2809,1.6081,-1.6242;.1069,-.257,2.5231;-.7116,-.4525,2.9959;-.2595,1.9453,.8462;-1.0355,1.7045,.2942;-.1527,1.1955,1.4701;2.3221,-.9402,-1.0914;2.1893,.0349,-1.0126;3.1803,-1.1131,-.685;1.8208,1.742,-.8998;2.5667,2.2255,-.5241;1.0871,1.8417,-.2434; 1.0561372 0.9374634 0.8075120 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= 2.80D-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 -535.359478439195 -535.359478439 1 5.335123997776e+02 -2.017660514571e+03 5.731221175013e+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. PT54.900S Mon Apr 24 19:02:52 2023 -19.13096 -19.12393 -19.12364 -19.12257 -19.12122 -19.12104 -19.11004 -1.02748 -1.01633 -1.01477 -1.01207 -1.00248 -0.99964 -0.98949 -0.54183 -0.53334 -0.53225 -0.53014 -0.52882 -0.52754 -0.52080 -0.42987 -0.42391 -0.41451 -0.39822 -0.39252 -0.38871 -0.37503 -0.33088 -0.32571 -0.32327 -0.32164 -0.32003 -0.31843 -0.31269 0.00542 0.04446 0.04852 0.05422 0.08309 0.08961 0.10799 0.11117 0.11368 0.13262 0.13602 0.14480 0.14848 0.15327 0.16312 0.16918 0.17170 0.17656 0.19069 0.19585 0.20957 0.21907 0.22183 0.23235 0.23671 0.24815 0.25215 0.25897 0.26404 0.27757 0.28213 0.28721 0.29321 0.30009 0.30624 0.32072 0.33205 0.37702 0.39767 0.42292 0.45330 0.45878 0.49479 0.50518 0.51394 0.52176 0.54556 0.56075 0.57233 0.59280 0.59932 0.60763 0.62804 0.63672 0.65485 0.66389 0.93827 0.94337 0.96046 0.97543 0.98728 0.99313 0.99775 1.01148 1.01574 1.02711 1.03264 1.05045 1.06215 1.06820 1.08281 1.09149 1.09822 1.10827 1.11624 1.12175 1.14915 1.20203 1.22408 1.25300 1.25586 1.27049 1.28648 1.29874 1.30172 1.32311 1.32890 1.33742 1.35561 1.37125 1.38076 1.39043 1.41773 1.43518 1.44587 1.45611 1.46662 1.53693 1.58998 1.59733 1.61214 1.61860 1.63199 1.63890 1.65631 1.66911 1.69837 1.74055 1.75158 1.79569 1.80686 1.83619 2.01303 2.02888 2.03099 2.03585 2.03976 2.05343 2.26542 2.27758 2.29416 2.30691 2.34917 2.37075 2.38110 2.42822 2.56105 2.57870 2.57947 2.59977 2.61045 2.62443 2.69605 2.71357 2.72147 2.74370 2.76639 2.78807 2.79479 2.82126 3.06990 3.07083 3.08322 3.09633 3.10621 3.11021 3.11781 3.12395 3.13106 3.14273 3.14470 3.15698 3.17079 3.18271 3.29460 3.29495 3.30963 3.31663 3.32131 3.33320 3.34976 3.67951 3.69336 3.70378 3.71341 3.71649 3.72584 3.74877 3.89707 3.89992 3.90341 3.91413 3.91827 3.92530 3.94232 4.98170 4.99150 5.00189 5.01136 5.02512 5.03333 5.05570 5.36635 5.38435 5.39454 5.40210 5.41073 5.44497 5.48004 5.64686 5.65534 5.66310 5.67171 5.67350 5.68921 5.74974 49.87308 49.88022 49.88986 49.90506 49.91079 49.93818 49.95405 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 -0.753961 0.440440 0.333497 0.415112 -0.752525 0.318320 -0.740700 0.431610 0.429189 0.310060 -0.743064 0.318038 -0.810088 0.410511 0.405515 -0.755193 0.440581 0.318631 -0.761142 0.320514 0.424656 0.00000 3.4400 -5.3741 -1.0800 6.4715 -44.8663 -43.3415 -47.0854 1.0645 4.5979 -5.2816 0.2314 1.7562 -1.9877 1.0645 4.5979 -5.2816 89.0909 -50.0417 -9.7640 23.5734 3.9629 0.8937 -46.4805 -13.1737 -5.2851 4.0001 -769.5014 -611.0243 -467.8126 16.0344 2.7714 -2.1308 -41.9944 7.1189 -8.3805 -226.7829 -206.6939 -190.2175 -11.5293 34.8323 10.8012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF119 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3594784 RMSD=5.108e-09 Dipole=1.1344858,-0.2548199,2.2650933 Quadrupole=3.6934235,-0.3708873,-3.3225362,0.7347801,1.4636022,3.820953 PG=C01[X(H14O7)] 0 0.9133177415 0.8788870087 1.5937656956 0 0.9957903662 -0.1033529359 1.6887613422 0 1.3818220705 1.2611729079 2.3463413855 0 1.5484312646 1.3102110396 -0.0119295298 0 -1.7486714861 1.5563525811 1.3984022314 0 -2.2231116293 1.0724658169 2.0855625471 0 -2.4998586524 0.7468648569 -1.1211945702 0 -2.2686594494 1.0058865225 -0.199239906 0 -0.8043000752 1.3069563672 1.5148977087 0 -3.0950155541 -0.0072369727 -1.0291578926 0 1.8319007159 1.441403791 -0.9441190732 0 1.6384796798 2.3668477489 -1.1383818828 0 -0.0860573673 -0.2060387096 -2.1289422544 0 -0.9430654182 0.1398559148 -1.7961494531 0 0.5909830065 0.3969415581 -1.7535002883 0 1.0361393129 -1.8257872611 1.7261988907 0 0.7709210561 -2.1193718977 0.82167227 0 1.9464880175 -2.1276344251 1.8342675965 0 0.1956407137 -2.5514634361 -0.7736241689 0 0.8541702721 -3.0814159013 -1.2391549987 0 0.117623197 -1.7140280765 -1.2949567549 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:.9133,.8789,1.5938;.9958,-.1034,1.6888;1.3818,1.2612,2.3463;1.5484,1.3102,-.0119;-1.7487,1.5564,1.3984;-2.2231,1.0725,2.0856;-2.4999,.7469,-1.1212;-2.2687,1.0059,-.1992;-.8043,1.307,1.5149;-3.095,-.0072,-1.0292;1.8319,1.4414,-.9441;1.6385,2.3668,-1.1384;-.0861,-.206,-2.1289;-.9431,.1399,-1.7961;.591,.3969,-1.7535;1.0361,-1.8258,1.7262;.7709,-2.1194,.8217;1.9465,-2.1276,1.8343;.1956,-2.5515,-.7736;.8542,-3.0814,-1.2392;.1176,-1.714,-1.295; 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/ CONF119 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 35 375.6731934982 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) -0.0160608079 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990263 0.000000 0.965406 1.563126 0.000000 1.779794 2.279457 2.364657 0.000000 2.753782 3.220404 3.284160 3.594511 0.000000 3.180649 3.449831 3.619277 4.322098 0.965106 0.000000 4.363280 4.564897 5.230274 4.235148 2.750985 3.235104 0.000000 3.654583 3.930851 4.457709 3.833781 1.768010 2.286226 0.985163 0.000000 1.771913 2.293366 2.339343 2.804738 0.983670 1.547149 3.183960 2.274480 0.000000 4.871517 4.912333 5.748472 4.932750 3.185985 3.409906 0.965066 1.548563 3.666974 0.000000 2.757005 3.165030 3.325986 0.983130 4.280317 5.075255 4.390658 4.190360 3.607547 5.136175 0.000000 3.194451 3.808895 3.664926 1.547089 4.308709 5.194336 4.444152 4.242634 3.759047 5.296620 0.965192 0.000000 4.004294 3.969358 4.933107 3.074461 4.279307 4.895266 2.783885 3.155355 4.010311 3.209810 2.792210 3.251920 0.000000 3.934952 3.995362 4.880849 3.280355 3.586171 4.192370 1.802118 2.248851 3.513462 2.289280 3.181261 3.472251 0.982271 0.000000 3.397111 3.501904 4.263921 2.187198 4.093007 4.807688 3.174202 3.311207 3.668428 3.778176 1.812699 2.314336 0.981288 1.556026 0.000000 2.710699 1.723314 3.167554 3.621881 4.393346 4.376269 5.218186 4.758927 3.639498 5.288247 4.293993 5.113397 4.329552 4.493099 4.152950 0.000000 3.099349 2.206069 3.758444 3.614063 4.493541 4.555160 4.763197 4.477561 3.834268 4.778300 4.113736 4.971985 3.619583 3.859385 3.604958 0.987270 0.000000 3.188174 2.241141 3.473483 3.922458 5.236024 5.262067 6.063621 5.632191 4.411944 6.173496 4.524444 5.397396 4.850856 5.164393 4.591618 0.965156 1.551572 0.000000 4.229291 3.563261 5.067288 4.162061 5.037083 5.211351 4.273815 4.365482 4.596152 4.167350 4.318496 5.138542 2.723464 3.096031 3.132019 2.735354 1.750035 3.169574 0.000000 4.869593 4.178709 5.656172 4.612425 5.936362 6.146393 5.091086 5.247812 5.439958 5.009066 4.636691 5.505350 3.153338 3.730535 3.526016 3.225374 2.275844 3.398350 0.965002 0.000000 3.962456 3.502574 4.869196 3.583210 4.629539 4.967041 3.596860 3.780592 4.227478 3.647579 3.608128 4.357874 1.735238 2.193887 2.211453 3.159675 2.251937 3.647994 0.989531 1.554144 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:.3103,-1.9919,.39;1.0752,-1.6594,-.144;.4943,-2.9221,.5713;.1657,-.9402,1.8185;-2.0337,-1.5,-.9689;-1.9006,-1.7704,-1.8858;-2.418,1.2155,-.7533;-2.2812,.2485,-.8829;-1.1876,-1.7113,-.514;-2.2809,1.6081,-1.6242;.1069,-.257,2.5231;-.7116,-.4525,2.9959;-.2595,1.9453,.8462;-1.0355,1.7045,.2942;-.1527,1.1955,1.4701;2.3221,-.9402,-1.0914;2.1893,.0349,-1.0126;3.1803,-1.1131,-.685;1.8208,1.742,-.8998;2.5667,2.2255,-.5241;1.0871,1.8417,-.2434; 1.0561372 0.9374634 0.8075120 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= 2.80D-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 -535.359478439195 -535.359478439 1 5.335123997776e+02 -2.017660514571e+03 5.731221175013e+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 7.7794 159.37 0.0243 0.000 35 36 0.68888 -535.073590270 2 Singlet-A 7.8832 157.28 0.0142 0.000 31 36 0.11792 34 36 0.66263 3 Singlet-A 7.9451 156.05 0.0216 0.000 31 36 -0.12934 33 36 0.65286 33 37 -0.11774 4 Singlet-A 7.9914 155.15 0.1136 0.000 31 36 -0.18826 32 36 0.64594 5 Singlet-A 8.0083 154.82 0.0202 0.000 30 37 0.10235 31 36 0.62570 32 36 0.17624 33 36 0.14646 34 36 -0.11414 6 Singlet-A 8.0919 153.22 0.1682 0.000 30 36 0.66519 31 37 0.13289 7 Singlet-A 8.1959 151.28 0.1334 0.000 29 36 0.67794 29 38 -0.10817 8 Singlet-A 8.8850 139.54 0.0073 0.000 32 37 0.13432 33 36 0.12908 33 37 0.14942 33 38 -0.13121 34 38 -0.16018 35 37 0.57571 9 Singlet-A 8.9165 139.05 0.0215 0.000 31 38 0.10840 32 36 -0.11542 32 37 0.15549 32 38 0.12833 33 37 -0.21373 34 37 -0.37688 34 38 -0.12403 35 36 -0.10130 35 38 0.40524 10 Singlet-A 9.0148 137.53 0.0384 0.000 32 37 -0.22335 34 37 0.33115 34 38 0.10015 35 37 0.23152 35 38 0.45849 11 Singlet-A 9.0544 136.93 0.0083 0.000 30 37 -0.10096 32 36 -0.11835 32 37 -0.10627 32 38 -0.26577 32 39 0.35585 33 39 -0.14850 34 36 -0.10053 34 38 -0.14497 34 39 0.36516 35 39 -0.10344 12 Singlet-A 9.0579 136.88 0.0014 0.000 30 37 0.11402 32 37 0.14750 33 37 0.44727 33 38 -0.19960 33 39 0.10535 34 38 -0.18676 35 37 -0.27099 35 38 0.20873 13 Singlet-A 9.0813 136.53 0.0583 0.000 30 36 -0.16620 30 37 0.24372 30 39 -0.10873 31 37 0.41445 32 37 -0.15398 33 37 -0.12704 33 39 -0.12878 34 38 -0.25816 35 38 -0.13304 14 Singlet-A 9.1168 135.99 0.0268 0.000 30 37 0.39353 31 36 -0.15059 31 37 -0.26441 31 39 -0.18801 32 39 0.11166 33 38 0.28452 33 40 0.11763 35 38 -0.13706 35 39 0.11563 15 Singlet-A 9.1804 135.05 0.0062 0.000 30 37 -0.12632 33 39 -0.10384 34 38 -0.16298 35 39 0.63164 16 Singlet-A 9.2213 134.45 0.0145 0.000 29 37 0.15726 29 38 -0.14426 30 38 0.15430 31 37 0.19812 31 38 0.15822 32 37 -0.13769 33 37 0.16112 34 37 -0.25862 34 38 0.40060 34 39 0.11585 35 39 0.16523 17 Singlet-A 9.2636 133.84 0.0219 0.000 30 38 0.14906 31 37 0.11543 31 38 0.14324 32 37 0.45811 33 38 0.12590 34 37 0.32080 34 38 0.15670 34 39 0.19872 18 Singlet-A 9.2820 133.57 0.0250 0.000 30 37 -0.13493 31 37 0.28464 31 38 -0.23079 33 37 0.16197 33 38 0.47963 33 39 0.17962 19 Singlet-A 9.3114 133.15 0.0326 0.000 28 36 -0.26473 30 37 -0.15351 30 38 0.22311 31 38 -0.28054 32 37 -0.12624 32 38 0.39452 32 39 0.19396 34 39 0.14168 20 Singlet-A 9.3305 132.88 0.0248 0.000 29 38 -0.19743 30 37 -0.26107 30 38 0.12063 31 37 -0.11792 31 38 0.37146 31 39 0.14978 32 37 -0.17135 32 38 0.15322 33 37 0.15936 33 38 0.19144 34 37 0.11886 34 38 -0.16370 PT2018S Mon Apr 24 19:07:06 2023 -19.13096 -19.12393 -19.12364 -19.12257 -19.12122 -19.12104 -19.11004 -1.02748 -1.01633 -1.01477 -1.01207 -1.00248 -0.99964 -0.98949 -0.54183 -0.53334 -0.53225 -0.53014 -0.52882 -0.52754 -0.52080 -0.42987 -0.42391 -0.41451 -0.39822 -0.39252 -0.38871 -0.37503 -0.33088 -0.32571 -0.32327 -0.32164 -0.32003 -0.31843 -0.31269 0.00542 0.04446 0.04852 0.05422 0.08309 0.08961 0.10799 0.11117 0.11368 0.13262 0.13602 0.14480 0.14848 0.15327 0.16312 0.16918 0.17170 0.17656 0.19069 0.19585 0.20957 0.21907 0.22183 0.23235 0.23671 0.24815 0.25215 0.25897 0.26404 0.27757 0.28213 0.28721 0.29321 0.30009 0.30624 0.32072 0.33205 0.37702 0.39767 0.42292 0.45330 0.45878 0.49479 0.50518 0.51394 0.52176 0.54556 0.56075 0.57233 0.59280 0.59932 0.60763 0.62804 0.63672 0.65485 0.66389 0.93827 0.94337 0.96046 0.97543 0.98728 0.99313 0.99775 1.01148 1.01574 1.02711 1.03264 1.05045 1.06215 1.06820 1.08281 1.09149 1.09822 1.10827 1.11624 1.12175 1.14915 1.20203 1.22408 1.25300 1.25586 1.27049 1.28648 1.29874 1.30172 1.32311 1.32890 1.33742 1.35561 1.37125 1.38076 1.39043 1.41773 1.43518 1.44587 1.45611 1.46662 1.53693 1.58998 1.59733 1.61214 1.61860 1.63199 1.63890 1.65631 1.66911 1.69837 1.74055 1.75158 1.79569 1.80686 1.83619 2.01303 2.02888 2.03099 2.03585 2.03976 2.05343 2.26542 2.27758 2.29416 2.30691 2.34917 2.37075 2.38110 2.42822 2.56105 2.57870 2.57947 2.59977 2.61045 2.62443 2.69605 2.71357 2.72147 2.74370 2.76639 2.78807 2.79479 2.82126 3.06990 3.07083 3.08322 3.09633 3.10621 3.11021 3.11781 3.12395 3.13106 3.14273 3.14470 3.15698 3.17079 3.18271 3.29460 3.29495 3.30963 3.31663 3.32131 3.33320 3.34976 3.67951 3.69336 3.70378 3.71341 3.71649 3.72584 3.74877 3.89707 3.89992 3.90341 3.91413 3.91827 3.92530 3.94232 4.98170 4.99150 5.00189 5.01136 5.02512 5.03333 5.05570 5.36635 5.38435 5.39454 5.40210 5.41073 5.44497 5.48004 5.64686 5.65534 5.66310 5.67171 5.67350 5.68921 5.74974 49.87308 49.88022 49.88986 49.90506 49.91079 49.93818 49.95405 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 -0.753961 0.440440 0.333497 0.415112 -0.752525 0.318320 -0.740700 0.431610 0.429189 0.310060 -0.743064 0.318038 -0.810088 0.410511 0.405515 -0.755193 0.440581 0.318631 -0.761142 0.320514 0.424656 -0.00000 3.4400 -5.3741 -1.0800 6.4715 -44.8663 -43.3415 -47.0854 1.0645 4.5979 -5.2816 0.2314 1.7562 -1.9877 1.0645 4.5979 -5.2816 89.0909 -50.0417 -9.7640 23.5734 3.9629 0.8937 -46.4805 -13.1737 -5.2851 4.0001 -769.5014 -611.0243 -467.8126 16.0344 2.7714 -2.1308 -41.9944 7.1189 -8.3805 -226.7829 -206.6939 -190.2175 -11.5293 34.8323 10.8012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF119 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3594784 RMSD=5.108e-09 PG=C01 [X(H14O7)] 0 0.9133177415 0.8788870087 1.5937656956 0 0.9957903662 -0.1033529359 1.6887613422 0 1.3818220705 1.2611729079 2.3463413855 0 1.5484312646 1.3102110396 -0.0119295298 0 -1.7486714861 1.5563525811 1.3984022314 0 -2.2231116293 1.0724658169 2.0855625471 0 -2.4998586524 0.7468648569 -1.1211945702 0 -2.2686594494 1.0058865225 -0.199239906 0 -0.8043000752 1.3069563672 1.5148977087 0 -3.0950155541 -0.0072369727 -1.0291578926 0 1.8319007159 1.441403791 -0.9441190732 0 1.6384796798 2.3668477489 -1.1383818828 0 -0.0860573673 -0.2060387096 -2.1289422544 0 -0.9430654182 0.1398559148 -1.7961494531 0 0.5909830065 0.3969415581 -1.7535002883 0 1.0361393129 -1.8257872611 1.7261988907 0 0.7709210561 -2.1193718977 0.82167227 0 1.9464880175 -2.1276344251 1.8342675965 0 0.1956407137 -2.5514634361 -0.7736241689 0 0.8541702721 -3.0814159013 -1.2391549987 0 0.117623197 -1.7140280765 -1.2949567549 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:.9133,.8789,1.5938;.9958,-.1034,1.6888;1.3818,1.2612,2.3463;1.5484,1.3102,-.0119;-1.7487,1.5564,1.3984;-2.2231,1.0725,2.0856;-2.4999,.7469,-1.1212;-2.2687,1.0059,-.1992;-.8043,1.307,1.5149;-3.095,-.0072,-1.0292;1.8319,1.4414,-.9441;1.6385,2.3668,-1.1384;-.0861,-.206,-2.1289;-.9431,.1399,-1.7961;.591,.3969,-1.7535;1.0361,-1.8258,1.7262;.7709,-2.1194,.8217;1.9465,-2.1276,1.8343;.1956,-2.5515,-.7736;.8542,-3.0814,-1.2392;.1176,-1.714,-1.295; 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/ CONF119 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 35 375.6731934982 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) -0.0160608079 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990263 0.000000 0.965406 1.563126 0.000000 1.779794 2.279457 2.364657 0.000000 2.753782 3.220404 3.284160 3.594511 0.000000 3.180649 3.449831 3.619277 4.322098 0.965106 0.000000 4.363280 4.564897 5.230274 4.235148 2.750985 3.235104 0.000000 3.654583 3.930851 4.457709 3.833781 1.768010 2.286226 0.985163 0.000000 1.771913 2.293366 2.339343 2.804738 0.983670 1.547149 3.183960 2.274480 0.000000 4.871517 4.912333 5.748472 4.932750 3.185985 3.409906 0.965066 1.548563 3.666974 0.000000 2.757005 3.165030 3.325986 0.983130 4.280317 5.075255 4.390658 4.190360 3.607547 5.136175 0.000000 3.194451 3.808895 3.664926 1.547089 4.308709 5.194336 4.444152 4.242634 3.759047 5.296620 0.965192 0.000000 4.004294 3.969358 4.933107 3.074461 4.279307 4.895266 2.783885 3.155355 4.010311 3.209810 2.792210 3.251920 0.000000 3.934952 3.995362 4.880849 3.280355 3.586171 4.192370 1.802118 2.248851 3.513462 2.289280 3.181261 3.472251 0.982271 0.000000 3.397111 3.501904 4.263921 2.187198 4.093007 4.807688 3.174202 3.311207 3.668428 3.778176 1.812699 2.314336 0.981288 1.556026 0.000000 2.710699 1.723314 3.167554 3.621881 4.393346 4.376269 5.218186 4.758927 3.639498 5.288247 4.293993 5.113397 4.329552 4.493099 4.152950 0.000000 3.099349 2.206069 3.758444 3.614063 4.493541 4.555160 4.763197 4.477561 3.834268 4.778300 4.113736 4.971985 3.619583 3.859385 3.604958 0.987270 0.000000 3.188174 2.241141 3.473483 3.922458 5.236024 5.262067 6.063621 5.632191 4.411944 6.173496 4.524444 5.397396 4.850856 5.164393 4.591618 0.965156 1.551572 0.000000 4.229291 3.563261 5.067288 4.162061 5.037083 5.211351 4.273815 4.365482 4.596152 4.167350 4.318496 5.138542 2.723464 3.096031 3.132019 2.735354 1.750035 3.169574 0.000000 4.869593 4.178709 5.656172 4.612425 5.936362 6.146393 5.091086 5.247812 5.439958 5.009066 4.636691 5.505350 3.153338 3.730535 3.526016 3.225374 2.275844 3.398350 0.965002 0.000000 3.962456 3.502574 4.869196 3.583210 4.629539 4.967041 3.596860 3.780592 4.227478 3.647579 3.608128 4.357874 1.735238 2.193887 2.211453 3.159675 2.251937 3.647994 0.989531 1.554144 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:.3103,-1.9919,.39;1.0752,-1.6594,-.144;.4943,-2.9221,.5713;.1657,-.9402,1.8185;-2.0337,-1.5,-.9689;-1.9006,-1.7704,-1.8858;-2.418,1.2155,-.7533;-2.2812,.2485,-.8829;-1.1876,-1.7113,-.514;-2.2809,1.6081,-1.6242;.1069,-.257,2.5231;-.7116,-.4525,2.9959;-.2595,1.9453,.8462;-1.0355,1.7045,.2942;-.1527,1.1955,1.4701;2.3221,-.9402,-1.0914;2.1893,.0349,-1.0126;3.1803,-1.1131,-.685;1.8208,1.742,-.8998;2.5667,2.2255,-.5241;1.0871,1.8417,-.2434; 1.0561372 0.9374634 0.8075120 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= 1.66D-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 -535.365033007485 -535.378337677131 -0.013304669646 -535.378396873641 -0.000059196510 -535.378408715839 -0.000011842198 -535.378415339056 -0.000006623217 -535.378415381614 -0.000000042558 -535.378415393161 -0.000000011548 -535.378415393397 -0.000000000236 -535.378415393 8 5.334670081233e+02 -2.017772114364e+03 5.732601719945e+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. PT581.500S Mon Apr 24 19:08:20 2023 -19.13064 -19.12371 -19.12353 -19.12243 -19.12104 -19.12083 -19.10984 -1.02661 -1.01534 -1.01379 -1.01103 -1.00143 -0.99862 -0.98842 -0.54082 -0.53231 -0.53117 -0.52907 -0.52777 -0.52643 -0.51975 -0.42988 -0.42404 -0.41467 -0.39852 -0.39286 -0.38888 -0.37540 -0.33108 -0.32595 -0.32345 -0.32196 -0.32030 -0.31867 -0.31297 0.00430 0.04291 0.04682 0.05269 0.08130 0.08809 0.10671 0.10973 0.11252 0.13117 0.13524 0.14399 0.14743 0.15233 0.16091 0.16719 0.16984 0.17495 0.18868 0.19343 0.20717 0.21627 0.21853 0.22828 0.23216 0.24445 0.24968 0.25430 0.25885 0.27329 0.27941 0.28345 0.29123 0.29671 0.30311 0.31335 0.32398 0.35988 0.38245 0.41143 0.43978 0.44423 0.48088 0.48215 0.49376 0.49893 0.50715 0.52342 0.52886 0.53612 0.54264 0.55123 0.58090 0.58559 0.58775 0.60496 0.61144 0.62287 0.63627 0.63780 0.65174 0.65649 0.67563 0.68778 0.70767 0.72764 0.74360 0.76725 0.78331 0.81155 0.81891 0.82567 0.83072 0.84118 0.84333 0.84554 0.86325 0.86750 0.87994 0.88555 0.90312 0.90512 0.91069 0.92361 0.92923 0.93191 0.95281 0.95934 0.97458 0.98410 0.99574 1.01380 1.02156 1.03440 1.04106 1.04329 1.04750 1.05401 1.06189 1.07468 1.08949 1.09526 1.10325 1.11315 1.11515 1.12637 1.13961 1.14673 1.15139 1.16150 1.20306 1.20840 1.22119 1.23666 1.25131 1.25414 1.26730 1.28025 1.30379 1.31263 1.33167 1.33970 1.35564 1.37201 1.38176 1.40174 1.42040 1.44602 1.46209 1.48704 1.50800 1.52384 1.55130 1.56183 1.56560 1.57810 1.59172 1.60191 1.60722 1.61402 1.63830 1.66210 1.69617 1.72312 1.74984 1.77413 1.80839 1.82211 1.86045 1.88213 1.91831 2.01636 2.05889 2.18915 2.20921 2.21876 2.22949 2.24452 2.25323 2.27869 2.29935 2.67253 2.70336 2.70549 2.72961 2.74408 2.75853 2.77349 2.80026 2.81656 2.83014 2.87223 2.87949 2.88788 2.94146 3.07117 3.09295 3.10412 3.11850 3.14604 3.16090 3.16637 3.19056 3.19964 3.22763 3.25458 3.27070 3.27746 3.28969 3.31730 3.32180 3.35017 3.35405 3.36782 3.37227 3.39932 3.42580 3.43023 3.44540 3.46337 3.46736 3.48583 3.49900 3.51642 3.52857 3.54611 3.58082 3.58413 3.59911 3.63437 3.77889 3.80246 3.81625 3.83748 3.84772 3.90523 3.95201 4.00717 4.01679 4.02627 4.03027 4.03959 4.05155 4.11763 4.13201 4.14092 4.15631 4.17561 4.20021 4.24520 4.26047 4.31274 4.32262 4.33358 4.33858 4.34754 4.38238 4.40690 4.63525 4.64343 4.64661 4.64960 4.65122 4.66107 4.75852 4.82096 4.83374 4.85326 4.86015 4.86778 4.88286 4.90295 5.02821 5.03596 5.05178 5.05890 5.06552 5.08665 5.12965 5.14419 5.14602 5.15268 5.15948 5.19681 5.22049 5.26098 5.27023 5.28233 5.29223 5.29904 5.31553 5.32547 5.33613 5.35742 5.36656 5.37650 5.38979 5.40267 5.41966 5.42762 5.44014 5.45307 5.45451 5.46196 5.46867 5.48098 5.56882 5.57578 5.57863 5.58026 5.58409 5.58969 5.60270 5.61534 5.64675 5.67654 5.68586 5.68712 5.70814 5.71163 5.75227 5.76817 5.78939 5.79657 5.88499 5.91704 5.92716 5.96686 6.92492 6.93495 6.94596 6.96657 6.97443 6.99110 6.99720 7.00191 7.00889 7.02324 7.05002 7.06752 7.09801 7.14127 14.37090 14.38281 14.38652 14.38970 14.39346 14.39454 14.39853 14.40198 14.40295 14.40466 14.40901 14.41835 14.42599 14.42942 14.44307 14.44507 14.45398 14.45874 14.46524 14.47431 14.48707 14.66158 14.66305 14.66417 14.67214 14.67740 14.68241 14.69707 15.04880 15.05974 15.06098 15.06681 15.06782 15.06940 15.07542 50.00295 50.00598 50.01100 50.01728 50.01886 50.05156 50.08433 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 -0.791423 0.513533 0.296528 0.491929 -0.809902 0.297733 -0.783523 0.496666 0.504547 0.288704 -0.797697 0.294510 -0.904941 0.463010 0.455095 -0.806480 0.504722 0.296146 -0.823466 0.300462 0.513846 -0.00000 3.2977 -5.1955 -1.0396 6.2409 -44.4073 -42.9082 -46.5777 0.9841 4.3626 -5.0388 0.2237 1.7229 -1.9466 0.9841 4.3626 -5.0388 85.5097 -48.2713 -9.3052 22.8252 3.8023 1.0000 -44.6115 -12.4297 -5.1430 3.9980 -763.5413 -607.7624 -462.6508 15.3465 2.2576 -3.1637 -40.7600 6.9128 -7.0089 -224.2630 -205.8778 -189.0046 -10.8799 33.6891 10.8997 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF119 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3784154 RMSD=8.237e-09 Dipole=1.090413,-0.2376425,2.1870774 Quadrupole=3.4996174,-0.3580454,-3.141572,0.6943262,1.4342466,3.6482018 PG=C01 [X(H14O7)] 0 0.9133177415 0.8788870087 1.5937656956 0 0.9957903662 -0.1033529359 1.6887613422 0 1.3818220705 1.2611729079 2.3463413855 0 1.5484312646 1.3102110396 -0.0119295298 0 -1.7486714861 1.5563525811 1.3984022314 0 -2.2231116293 1.0724658169 2.0855625471 0 -2.4998586524 0.7468648569 -1.1211945702 0 -2.2686594494 1.0058865225 -0.199239906 0 -0.8043000752 1.3069563672 1.5148977087 0 -3.0950155541 -0.0072369727 -1.0291578926 0 1.8319007159 1.441403791 -0.9441190732 0 1.6384796798 2.3668477489 -1.1383818828 0 -0.0860573673 -0.2060387096 -2.1289422544 0 -0.9430654182 0.1398559148 -1.7961494531 0 0.5909830065 0.3969415581 -1.7535002883 0 1.0361393129 -1.8257872611 1.7261988907 0 0.7709210561 -2.1193718977 0.82167227 0 1.9464880175 -2.1276344251 1.8342675965 0 0.1956407137 -2.5514634361 -0.7736241689 0 0.8541702721 -3.0814159013 -1.2391549987 0 0.117623197 -1.7140280765 -1.2949567549