Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF129 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.271,-.5881,.9189;1.6806,-1.1475,.376;1.8838,-.6566,1.8174;-2.3373,.893,-.5469;1.1049,-1.6923,3.6482;-1.4217,-.2325,-2.1526;-1.2737,-1.1124,1.677;-1.3653,-.1731,1.4298;-1.3049,1.5455,.767;-1.5617,2.2647,1.3522;-.7902,-1.4997,.9217;-.3512,1.6816,.5625;.8944,-.818,3.3088;.0644,-.9477,2.7953;-2.8348,.3732,-1.2086;-3.0691,-.4305,-.7327;-.6075,-.5947,-2.558;.0053,.1685,-2.6176;1.3053,1.7358,.1091;1.7229,.8912,.4343;1.8137,2.4555,.4971;.3011,-1.9621,-.4756;.3507,-2.8907,-.7214;-.0157,-1.4781,-1.2843;1.1461,1.5354,-2.6097;1.9803,1.1536,-2.8985;1.2558,1.6564,-1.6434; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211484/Gau-28318.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211484/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF129 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 11 12 13 15 17 17 18 19 19 19 22 22 25 25 2 3 20 22 13 9 15 13 15 17 8 11 14 9 10 12 22 19 14 16 18 24 25 20 21 27 23 24 26 27 0.9779 0.9807 1.6504 1.8143 1.797 1.7938 0.9775 0.9612 1.8041 0.9789 0.9756 0.9769 1.7517 1.843 0.9621 0.9848 1.8323 1.7183 0.9845 0.9629 0.9806 1.6592 1.7804 0.9968 0.9627 1.755 0.9618 0.9943 0.9618 0.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 8 8 11 4 4 4 8 8 10 3 3 5 4 4 6 6 6 18 12 12 12 20 20 21 2 2 2 11 11 23 18 18 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 20 20 11 14 14 8 10 12 10 12 12 5 14 14 6 16 16 18 24 24 20 21 27 21 27 27 11 23 24 23 24 24 26 27 27 103.3161 98.5821 101.5644 103.4356 98.2178 98.7854 84.5675 124.3217 117.1001 118.0013 103.6051 106.3502 104.7254 92.4705 104.4115 97.7065 103.4743 99.7325 104.8947 100.1217 103.7772 106.9218 115.2345 103.5828 106.3005 107.4122 116.8198 88.9448 120.9438 113.9171 117.9854 107.9166 106.1755 104.4541 99.8449 104.3625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 9 15 7 7 9 7 17 1 17 19 1 1 9 15 7 7 9 7 17 1 17 19 2 3 4 6 8 11 12 14 18 20 24 27 2 3 4 6 8 11 12 14 18 20 24 27 22 13 15 17 9 22 19 13 25 19 22 25 22 13 15 17 9 22 19 13 25 19 22 25 5 4 11 3 1 3 5 1 1 6 8 4 5 4 11 3 1 3 5 1 1 6 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.5752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.6217 169.1544 173.1604 171.7779 172.0958 177.8496 171.7335 176.2526 174.2343 175.7086 174.2849 168.2505 175.7969 179.929 177.9867 174.9317 186.3861 173.4086 178.5817 181.0921 178.2265 180.1871 183.3919 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 20 20 2 2 2 3 3 3 3 3 3 20 20 20 11 11 11 14 14 14 8 8 11 11 8 8 8 14 14 14 8 8 10 10 12 12 4 4 4 8 8 8 10 10 10 4 4 16 16 6 6 6 18 18 18 6 6 24 24 12 12 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 9 9 9 9 9 9 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 5 14 5 14 12 21 27 12 21 27 11 23 24 11 23 24 4 10 12 4 10 12 3 5 3 5 2 23 24 2 23 24 6 16 6 16 6 16 20 21 27 20 21 27 20 21 27 18 24 18 24 2 11 23 2 11 23 26 27 26 27 18 26 18 26 18 26 76.1865 -28.4674 176.2355 71.5816 60.0642 -175.9798 -48.8512 -44.9611 78.995 -153.8765 23.5355 -97.3662 130.9447 -78.6982 160.4 28.7109 65.2805 -167.8616 -51.2613 165.185 -67.957 48.6432 -76.0478 179.4204 28.3959 -76.1359 76.4198 -159.4828 -37.41 -22.7206 101.3767 -136.5505 -84.9761 15.5454 156.5754 -102.9031 15.7968 116.3183 -94.1889 147.5209 18.0114 -5.4577 -123.7478 106.7426 120.1362 1.846 -127.6635 -41.5904 64.3372 -146.2086 -40.2811 -103.5154 -7.8858 119.2493 4.2013 99.8309 -133.034 172.7591 65.4352 69.0069 -38.3171 -47.2881 -154.121 64.6052 -42.2276 -175.23 77.9371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 608.5198887454 27 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= 306 RedAO= T EigKep= 1.94D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 22 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00166 0.00249 0.00265 0.00315 0.00382 0.00403 0.00465 0.00547 0.00568 0.00740 0.00750 0.01135 0.01385 0.01510 0.01646 0.02067 0.02826 0.03108 0.03415 0.03468 0.03612 0.04021 0.04051 0.04340 0.04408 0.04511 0.04578 0.04739 0.04852 0.05037 0.05168 0.05408 0.05502 0.05701 0.05748 0.05870 0.06005 0.06054 0.06255 0.06400 0.06588 0.06660 0.06820 0.06896 0.06974 0.07258 0.07282 0.07449 0.07850 0.07933 0.08184 0.08575 0.08906 0.09673 0.10120 0.11374 0.42502 0.43961 0.45379 0.45861 0.47599 0.48051 0.49376 0.49715 0.50068 0.50145 0.51061 0.52539 0.54904 0.54927 0.55032 0.55147 0.55173 0.59860 -7.90347868e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 1.85281 1.85188 3.24520 3.43105 3.49179 3.37706 1.85410 1.82340 3.42920 1.85513 1.84928 1.85047 3.36700 3.47795 1.82336 1.86217 3.47494 3.32527 1.86315 1.82421 1.85550 3.25262 3.41496 1.87553 1.82432 3.35914 1.82328 1.87325 1.82356 1.85751 1.81114 1.73990 1.80799 1.81670 1.74665 1.73916 1.46249 2.14723 2.03345 2.10566 1.81669 1.85813 1.95490 1.58364 1.83581 1.73994 1.82645 1.85430 1.82999 1.76601 1.82476 1.84601 2.02312 1.83872 1.85451 1.86608 2.02261 1.49739 2.10250 1.98689 2.13301 1.86412 1.85782 1.91630 1.75309 1.83513 3.07070 2.93676 3.04603 3.05032 3.02353 3.02469 3.08021 2.98463 3.08028 3.01549 3.03489 3.01711 2.98752 3.07913 3.20236 3.13445 3.08246 3.23280 3.00066 3.08609 3.18654 3.12566 3.17264 3.17611 1.35136 -0.48274 3.11921 1.28511 1.05031 -3.05901 -0.86750 -0.80205 1.37181 -2.71987 0.48060 -1.68559 2.31803 -1.35188 2.76511 0.48554 1.13935 -2.95202 -0.88245 2.91040 -1.18097 0.88860 -1.33851 2.99719 0.50244 -1.44505 1.31676 -2.82531 -0.65415 -0.45532 1.68579 -2.42623 -1.39325 0.49932 2.75429 -1.63633 0.38760 2.28017 -1.66674 2.56320 0.28211 -0.14262 -2.19586 1.80624 2.10646 0.05321 -2.22788 -0.84819 1.02565 -2.72991 -0.85606 -1.73041 -0.14552 2.16104 0.15332 1.73821 -2.23842 3.05827 1.13969 1.22681 -0.69178 -0.82395 -2.80058 1.11574 -0.86089 -3.08023 1.22632 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 0.00001 -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 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 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 0.00000 0.00001 -0.00003 0.00011 -0.00020 0.00009 -0.00007 -0.00001 -0.00002 -0.00028 0.00001 0.00001 -0.00001 -0.00008 -0.00032 -0.00001 -0.00001 -0.00009 -0.00009 -0.00001 -0.00002 -0.00001 -0.00009 -0.00005 -0.00004 -0.00001 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00009 0.00010 -0.00001 -0.00005 0.00016 0.00007 -0.00011 -0.00009 0.00019 -0.00000 -0.00000 0.00006 0.00008 -0.00002 -0.00007 0.00007 0.00001 -0.00000 -0.00010 -0.00001 0.00006 -0.00004 0.00006 0.00000 -0.00005 -0.00004 -0.00006 -0.00005 -0.00012 0.00013 0.00013 -0.00001 -0.00006 -0.00009 -0.00002 0.00004 -0.00012 0.00038 0.00017 0.00004 0.00002 -0.00002 -0.00019 0.00003 -0.00003 0.00003 0.00004 0.00011 0.00013 0.00017 0.00001 -0.00007 0.00004 0.00003 0.00013 0.00000 -0.00015 -0.00013 0.00004 0.00006 0.00005 -0.00002 -0.00003 -0.00011 -0.00015 -0.00017 -0.00010 -0.00015 -0.00017 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-0.00002 -0.00002 -0.00004 -0.00007 -0.00001 -0.00007 -0.00002 -0.00012 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00022 0.00008 0.00001 0.00001 0.00033 0.00009 -0.00018 -0.00012 0.00027 0.00002 0.00000 -0.00032 -0.00001 -0.00007 -0.00009 0.00001 -0.00025 0.00008 -0.00020 0.00009 0.00013 -0.00010 0.00007 -0.00000 -0.00004 -0.00004 -0.00009 0.00006 -0.00018 0.00004 0.00025 -0.00006 -0.00034 -0.00021 -0.00006 0.00020 -0.00034 0.00009 -0.00005 -0.00006 -0.00017 -0.00002 -0.00002 0.00009 -0.00006 0.00009 0.00017 0.00037 0.00015 -0.00004 -0.00022 0.00009 0.00020 0.00006 0.00033 -0.00001 -0.00024 -0.00005 0.00019 0.00006 0.00018 -0.00020 -0.00007 -0.00041 -0.00052 -0.00050 -0.00038 -0.00048 -0.00047 -0.00003 -0.00009 0.00026 -0.00012 -0.00018 0.00017 -0.00041 -0.00047 -0.00031 -0.00007 -0.00013 0.00003 -0.00022 0.00014 -0.00013 0.00022 0.00027 0.00027 0.00050 0.00023 0.00022 0.00046 -0.00029 -0.00056 -0.00065 -0.00093 -0.00021 -0.00048 0.00015 0.00012 0.00019 0.00025 0.00022 0.00029 0.00058 0.00056 0.00062 0.00009 0.00014 0.00018 0.00024 -0.00017 -0.00018 -0.00000 -0.00011 -0.00013 0.00005 -0.00048 -0.00022 -0.00033 -0.00007 0.00006 0.00058 0.00022 0.00074 0.00011 0.00062 1.85281 1.85184 3.24544 3.43075 3.49204 3.37686 1.85409 1.82337 3.42883 1.85513 1.84930 1.85045 3.36686 3.47734 1.82334 1.86214 3.47473 3.32508 1.86312 1.82419 1.85546 3.25255 3.41495 1.87546 1.82430 3.35902 1.82326 1.87322 1.82355 1.85749 1.81117 1.73969 1.80807 1.81671 1.74666 1.73949 1.46258 2.14705 2.03333 2.10593 1.81671 1.85813 1.95458 1.58363 1.83574 1.73986 1.82646 1.85405 1.83007 1.76581 1.82485 1.84614 2.02302 1.83879 1.85451 1.86604 2.02257 1.49729 2.10256 1.98671 2.13305 1.86437 1.85776 1.91596 1.75288 1.83507 3.07090 2.93642 3.04612 3.05027 3.02346 3.02452 3.08019 2.98462 3.08036 3.01542 3.03498 3.01728 2.98789 3.07927 3.20232 3.13423 3.08255 3.23300 3.00072 3.08642 3.18654 3.12542 3.17260 3.17630 1.35142 -0.48256 3.11901 1.28504 1.04990 -3.05953 -0.86800 -0.80243 1.37133 -2.72033 0.48058 -1.68568 2.31829 -1.35201 2.76492 0.48571 1.13893 -2.95249 -0.88276 2.91033 -1.18109 0.88863 -1.33873 2.99732 0.50230 -1.44483 1.31703 -2.82504 -0.65364 -0.45509 1.68602 -2.42577 -1.39354 0.49876 2.75363 -1.63726 0.38739 2.27969 -1.66660 2.56332 0.28229 -0.14237 -2.19563 1.80652 2.10704 0.05377 -2.22726 -0.84810 1.02580 -2.72972 -0.85583 -1.73058 -0.14570 2.16104 0.15320 1.73808 -2.23836 3.05779 1.13947 1.22647 -0.69185 -0.82389 -2.80000 1.11596 -0.86015 -3.08013 1.22694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001043 0.000287 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.934544e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 11 12 13 15 17 17 18 19 19 19 22 22 25 25 2 3 20 22 13 9 15 13 15 17 8 11 14 9 10 12 22 19 14 16 18 24 25 20 21 27 23 24 26 27 0.9805 0.98 1.7173 1.8156 1.8478 1.7871 0.9811 0.9649 1.8147 0.9817 0.9786 0.9792 1.7817 1.8405 0.9649 0.9854 1.8389 1.7597 0.9859 0.9653 0.9819 1.7212 1.8071 0.9925 0.9654 1.7776 0.9648 0.9913 0.965 0.983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 8 8 11 4 4 4 8 8 10 3 3 5 4 4 6 6 6 18 12 12 12 20 20 21 2 2 2 11 11 23 18 18 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 20 20 11 14 14 8 10 12 10 12 12 5 14 14 6 16 16 18 24 24 20 21 27 21 27 27 11 23 24 23 24 24 26 27 27 103.7708 99.6891 103.5902 104.0892 100.0755 99.6464 83.7944 123.0273 116.5082 120.6453 104.0887 106.4629 112.0073 90.7357 105.1842 99.6915 104.648 106.2438 104.8509 101.1848 104.5511 105.7683 115.916 105.3511 106.2554 106.9184 115.8872 85.7939 120.4641 113.8404 122.2125 106.8064 106.4455 109.7959 100.4446 105.1453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 9 15 7 7 9 7 17 1 17 19 1 1 9 15 7 7 9 7 17 1 17 2 3 4 6 8 11 12 14 18 20 24 27 2 3 4 6 8 11 12 14 18 20 24 22 13 15 17 9 22 19 13 25 19 22 25 22 13 15 17 9 22 19 13 25 19 22 5 4 11 3 1 3 5 1 1 6 8 4 5 4 11 3 1 3 5 1 1 6 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.264 174.5244 174.7703 173.2353 173.302 176.4829 171.0069 176.4868 172.7747 173.8864 172.8675 171.1722 176.421 183.4815 179.5907 176.6118 185.2258 171.9252 176.8201 182.5756 179.0871 181.7791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 20 20 2 2 2 3 3 3 3 3 3 20 20 20 11 11 11 14 14 14 8 8 11 11 8 8 8 14 14 14 8 8 10 10 12 12 4 4 4 8 8 8 10 10 10 4 4 16 16 6 6 6 18 18 18 6 6 24 24 12 12 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 9 9 9 9 9 9 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 5 14 5 14 12 21 27 12 21 27 11 23 24 11 23 24 4 10 12 4 10 12 3 5 3 5 2 23 24 2 23 24 6 16 6 16 6 16 20 21 27 20 21 27 20 21 27 18 24 18 24 2 11 23 2 11 23 26 27 26 27 18 26 18 26 18 77.4272 -27.659 178.7177 73.6315 60.1786 -175.2683 -49.7043 -45.954 78.5992 -155.8368 27.5366 -96.5773 132.8132 -77.4572 158.4289 27.8194 65.2797 -169.1382 -50.5607 166.7536 -67.6643 50.9132 -76.691 171.7261 28.7875 -82.7954 75.4448 -161.8784 -37.4798 -26.088 96.5889 -139.0126 -79.8274 28.6088 157.8089 -93.7549 22.2081 130.6442 -95.4974 146.8605 16.1635 -8.1713 -125.8133 103.4897 120.691 3.0489 -127.6481 -48.5977 58.7656 -156.4122 -49.0488 -99.1451 -8.3376 123.8187 8.7844 99.5919 -128.2518 175.226 65.2992 70.2908 -39.636 -47.2089 -160.4614 63.9271 -49.3254 -176.4844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0259172909 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.271,-.5881,.9189;1.6806,-1.1475,.376;1.8838,-.6566,1.8173;-2.3373,.893,-.5469;1.1049,-1.6923,3.6482;-1.4217,-.2325,-2.1526;-1.2737,-1.1124,1.677;-1.3653,-.1731,1.4298;-1.3049,1.5455,.767;-1.5617,2.2647,1.3522;-.7902,-1.4997,.9217;-.3512,1.6816,.5625;.8944,-.818,3.3088;.0644,-.9477,2.7953;-2.8348,.3732,-1.2086;-3.0691,-.4305,-.7327;-.6075,-.5947,-2.558;.0054,.1685,-2.6176;1.3053,1.7358,.1091;1.7229,.8912,.4343;1.8137,2.4555,.4971;.3011,-1.9621,-.4756;.3507,-2.8907,-.7214;-.0157,-1.4781,-1.2843;1.1461,1.5354,-2.6097;1.9803,1.1536,-2.8985;1.2558,1.6564,-1.6434; 0.000000 0.977868 0.000000 0.980726 1.536170 0.000000 5.057512 4.599845 5.080159 0.000000 3.166735 3.366899 2.243091 6.010900 0.000000 4.816242 4.105456 5.183243 2.164116 6.493360 0.000000 3.662592 3.228306 3.193313 3.177745 3.143236 3.932110 0.000000 3.695411 3.367159 3.307649 2.447127 3.651201 3.583332 0.975609 0.000000 4.166838 4.039607 4.015001 1.793837 4.959042 3.420358 2.809553 1.842975 0.000000 4.797472 4.807126 4.541081 2.467737 5.295262 4.305726 3.404846 2.446867 0.962108 0.000000 3.193997 2.554709 2.943277 3.205498 3.325995 3.384630 0.976888 1.532649 3.092311 3.866690 0.000000 3.486331 3.488072 3.469403 2.407721 4.798398 3.490182 3.146292 2.284774 0.984780 1.558486 3.231434 0.000000 2.767581 3.054230 1.797047 5.313886 0.961217 5.961014 2.729537 3.008793 4.109009 4.400376 3.000139 3.916795 0.000000 2.918779 2.916396 2.085962 4.508520 1.537641 5.215546 1.751728 2.123422 3.493651 3.878958 2.132040 3.474379 0.984546 0.000000 5.614201 5.021147 5.699247 0.977527 6.586028 1.804121 3.601422 3.069024 2.760039 3.428756 3.496614 3.319158 5.977669 5.116803 0.000000 5.591873 4.929792 5.575342 1.523635 6.181126 2.183909 3.081329 2.765018 3.043961 3.725940 3.012264 3.677618 5.673868 4.746915 0.962936 0.000000 4.513813 3.761523 5.035245 3.041340 6.531000 0.978950 4.318168 4.080989 4.015226 4.937208 3.600068 3.870978 6.060094 5.406860 2.778173 3.068913 0.000000 4.267647 3.674237 4.886550 3.209503 6.628176 1.553543 4.660522 4.286879 3.881816 4.754931 3.992832 3.539765 6.073420 5.527197 3.177047 3.655717 0.980631 0.000000 2.643702 2.919880 2.996074 3.795974 4.931284 4.052934 4.149954 3.538427 2.698554 3.169335 3.939564 1.718328 4.114468 3.994635 4.553428 4.953481 4.025388 3.403196 0.000000 1.650355 2.039987 2.081930 4.177117 4.169636 4.224145 3.812978 3.414843 3.115547 3.676660 3.502833 2.223347 3.445380 3.421537 4.872414 5.106108 4.073415 3.575870 0.996773 0.000000 3.106545 3.607468 3.381267 4.556534 5.256976 4.971304 4.863522 4.229085 3.259806 3.487217 4.754346 2.300008 4.412040 4.463564 5.371567 5.803662 4.949688 4.266399 0.962733 1.568151 0.000000 2.777213 1.814324 3.076817 3.888163 4.210109 2.961701 2.799264 3.099752 4.053009 4.967586 1.832268 3.844435 3.997875 3.432826 3.978028 3.710864 2.651728 3.035672 3.876248 3.315282 4.769620 0.000000 3.417557 2.451826 3.713018 4.644552 4.593328 3.500768 3.399035 3.867564 4.963490 5.876647 2.436432 4.800679 4.564471 4.027986 4.586666 4.212854 3.092367 3.615738 4.796427 4.185852 5.675071 0.961814 0.000000 3.297699 2.396459 3.728636 3.399356 5.062725 2.069350 3.238132 3.300152 3.874527 4.832147 2.338085 3.675138 4.728687 4.114740 3.373470 3.274962 1.659206 2.118859 3.743788 3.404397 4.689658 0.994268 1.564119 0.000000 4.269133 4.049379 4.994732 4.098994 7.041361 3.150840 5.589404 5.054039 4.172412 4.853910 5.042948 3.510851 6.374162 6.045648 4.377330 5.015530 2.759528 1.780361 2.730813 3.164401 3.308240 4.183369 4.877294 3.491026 0.000000 4.206036 4.013342 5.052260 4.923340 7.192013 3.748437 6.054588 5.629136 4.937755 5.643446 5.413788 4.206330 6.602795 6.364416 5.162300 5.718053 3.141495 2.224748 3.136936 3.353003 3.640469 4.289226 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0.5211670 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.12D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.34553874e+00 -7.45700157e-01 -2.79045911e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002414614 -0.000321144 -0.000232358 -0.001634843 -0.001582293 -0.001660453 0.000118417 -0.000130627 0.001813506 0.001494013 0.001698303 0.002470689 0.001402574 -0.003324399 0.002474404 -0.002267452 0.000997942 0.000577010 -0.001575724 -0.001220990 0.002135205 -0.000804401 0.003136975 -0.000990116 -0.002154134 -0.002012888 -0.000568532 -0.000967011 0.002079982 0.001521504 0.001594083 -0.001290656 -0.002408599 0.001855404 0.000694309 -0.000478887 0.001030771 0.002785150 0.000642552 -0.001984985 -0.000058325 -0.001122175 -0.000507043 0.000684752 -0.002488306 -0.001795489 -0.002746137 0.000856247 0.000123825 -0.001734672 -0.002333826 0.001181208 0.001713627 -0.000569699 -0.000933893 -0.000006792 -0.001303350 0.000307624 0.000570123 0.000171748 0.001284711 0.002146758 0.000840703 0.000696470 0.000917634 0.002489524 0.000417877 -0.002967348 -0.000627843 -0.000245781 -0.000465353 -0.000394212 -0.002085180 0.000677243 -0.002283799 0.003112767 -0.000928868 -0.002098132 -0.000078419 0.000687695 0.003567197 0.003567197 0.001634142 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327622826667 -688.327623871420 -0.000001044753 -688.327623872548 -0.000000001129 -688.327623883200 -0.000000010652 -688.327623883618 -0.000000000418 -688.327623883622 -0.000000000004 -688.327623884 6 6.859627427567e+02 -2.830403218537e+03 8.546186428341e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT7331.700S Sat Oct 1 09:30:46 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.751337 0.373794 0.395494 0.396441 0.319093 0.410344 -0.754140 0.387488 -0.761010 0.344720 0.391612 0.407969 -0.751423 0.408973 -0.699652 0.303183 -0.826730 0.418189 -0.762595 0.431346 0.336997 -0.792241 0.341388 0.438375 -0.741569 0.311524 0.423766 -0.00000 -19.13106 -19.13041 -19.12638 -19.12330 -19.12253 -19.12099 -19.11471 -19.11343 -19.11158 -1.02947 -1.01903 -1.01848 -1.01483 -1.00913 -1.00690 -0.99723 -0.99387 -0.99022 -0.54513 -0.53740 -0.53481 -0.53182 -0.53125 -0.53035 -0.52387 -0.52262 -0.51974 -0.43793 -0.43222 -0.42529 -0.40328 -0.39876 -0.39497 -0.38725 -0.38381 -0.36885 -0.33228 -0.32762 -0.32681 -0.32390 -0.32153 -0.31998 -0.31868 -0.31497 -0.31291 0.00347 0.04173 0.04366 0.04758 0.07131 0.08001 0.09455 0.09885 0.10547 0.12353 0.12807 0.13030 0.13666 0.14112 0.14552 0.14800 0.15325 0.17001 0.17437 0.17856 0.18601 0.18997 0.19691 0.19878 0.21725 0.21837 0.22430 0.22549 0.23188 0.23973 0.24644 0.25296 0.25557 0.26986 0.27175 0.27764 0.27840 0.28406 0.28629 0.29181 0.29424 0.29966 0.30770 0.31459 0.32625 0.33874 0.36809 0.38704 0.39936 0.43409 0.44004 0.45976 0.47000 0.50164 0.50914 0.52095 0.53278 0.55136 0.55241 0.55769 0.56493 0.57393 0.58376 0.59642 0.60543 0.62095 0.62629 0.63258 0.64016 0.65753 0.68712 0.70011 0.92867 0.95070 0.96855 0.97067 0.97969 0.98587 0.99347 1.00421 1.01948 1.02344 1.04208 1.04800 1.05031 1.05737 1.06433 1.07178 1.07542 1.08023 1.08350 1.08933 1.09690 1.10709 1.11007 1.12579 1.12797 1.13794 1.16736 1.21848 1.23043 1.24844 1.26069 1.27762 1.29008 1.29190 1.30185 1.30890 1.31884 1.33445 1.34073 1.35900 1.36846 1.37940 1.39865 1.40163 1.41518 1.42917 1.44044 1.45894 1.47044 1.49505 1.50729 1.53049 1.55920 1.56999 1.58048 1.58325 1.61277 1.62144 1.63272 1.64299 1.66549 1.68840 1.69108 1.71543 1.72091 1.73650 1.75511 1.77711 1.78512 1.81094 1.84450 1.84623 2.02249 2.03253 2.03600 2.04475 2.05001 2.06301 2.19670 2.22586 2.27739 2.28772 2.31900 2.34667 2.35391 2.36794 2.37605 2.42473 2.43119 2.45862 2.54594 2.56704 2.58149 2.59092 2.61426 2.61933 2.68385 2.70704 2.71124 2.72640 2.73564 2.74656 2.75401 2.78411 2.80746 2.82495 2.84204 2.88883 3.06793 3.07688 3.07975 3.08567 3.09227 3.10030 3.10596 3.11654 3.12653 3.12879 3.13503 3.15152 3.15679 3.16271 3.16833 3.17518 3.18161 3.19411 3.28762 3.30197 3.31012 3.31980 3.32490 3.32893 3.34625 3.36398 3.37487 3.68247 3.69599 3.70979 3.71332 3.72848 3.73802 3.74966 3.75761 3.76306 3.89273 3.90365 3.90947 3.91413 3.92562 3.93341 3.93994 3.94456 3.95806 5.00357 5.00677 5.00859 5.01781 5.02289 5.03099 5.04300 5.06185 5.07732 5.36033 5.37085 5.39118 5.42244 5.44579 5.45199 5.46914 5.47933 5.50532 5.65029 5.65825 5.66778 5.67285 5.67872 5.68827 5.71293 5.74499 5.76124 49.87216 49.87692 49.89650 49.91392 49.91824 49.92984 49.93958 49.95198 49.97756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.750837 0.381638 0.382998 0.402768 0.322694 0.412363 -0.752994 0.386701 -0.745258 0.344569 0.387418 0.396446 -0.749710 0.403075 -0.717270 0.306695 -0.815166 0.410080 -0.744086 0.419967 0.336862 -0.778131 0.345660 0.422161 -0.743030 0.316111 0.418277 -0.00000 1.30750291e+00 -6.29473867e-01 -4.53241351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3233 -1.6000 -1.1520 3.8641 -83.1457 -59.2452 -43.8267 6.5419 3.8029 3.2309 -21.0732 2.8274 18.2458 6.5419 3.8029 3.2309 82.9584 -19.8615 -15.3898 -25.7846 -11.2017 29.0931 20.3885 -0.3742 -13.0952 7.1933 -1516.2367 -789.5368 -359.8411 62.7268 126.3401 59.1917 43.8186 24.4160 4.2915 -447.9040 -395.9817 -208.1976 -6.5818 -66.0571 10.4883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3276239 6.485E-9 1.199E-5 -1.7850048,13.590222,-11.8052173,2.074873,-7.8963027,4.908456 C01 [X(H18O9)] 0.8746632 0.1728976 1.2313812 -0.000006656 -0.000003586 0.000010138 -0.000010950 0.000002112 -0.000004856 0.000007432 -0.000006341 -0.000013859 0.000004543 0.000016377 0.000021197 0.000007610 0.000005857 -0.000010325 -0.000002612 -0.000013239 -0.000010532 0.000034732 0.000006045 0.000010814 -0.000006724 0.000022486 -0.000007748 0.000011646 -0.000024453 0.000023770 0.000004306 0.000010126 -0.000017259 -0.000006142 -0.000003867 -0.000007723 -0.000001453 0.000004289 -0.000009162 -0.000004482 0.000012949 0.000019315 0.000006118 0.000008025 0.000001666 0.000004335 -0.000005360 -0.000013505 0.000001842 0.000003860 0.000016950 -0.000002040 0.000032885 0.000024368 -0.000013698 -0.000024570 -0.000006611 0.000001187 -0.000015164 -0.000003333 0.000000836 0.000005643 -0.000016521 -0.000000519 -0.000004377 -0.000012749 -0.000005067 0.000007755 0.000015732 -0.000011623 0.000002384 -0.000003418 -0.000003433 -0.000020645 0.000006702 -0.000003779 0.000001206 -0.000013023 -0.000006495 -0.000015101 -0.000001954 0.000001086 -0.000005297 0.000001928 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2621,-.6071,.9199;1.6605,-1.1694,.3877;1.917,-.6953,1.8329;-2.3469,.8931,-.5021;1.0725,-1.6936,3.8258;-1.426,-.2336,-2.1567;-1.2326,-1.127,1.6646;-1.3333,-.186,1.4158;-1.3265,1.5516,.809;-1.609,2.274,1.3828;-.7455,-1.5217,.9124;-.3821,1.7243,.5867;.9138,-.8546,3.3764;.0956,-.9969,2.8451;-2.8296,.4551,-1.2354;-3.2747,-.2947,-.8212;-.6242,-.6141,-2.5763;.0022,.1384,-2.6503;1.3048,1.7823,.0894;1.7153,.9454,.43;1.8274,2.5075,.4539;.3303,-2.0452,-.4841;.4355,-2.9715,-.733;.0018,-1.5732,-1.2915;1.1507,1.5336,-2.6503;2.011,1.2487,-2.9818;1.277,1.6604,-1.6838; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF129 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2621,-.6071,.9199;1.6605,-1.1694,.3877;1.917,-.6953,1.8329;-2.3469,.8931,-.5021;1.0725,-1.6936,3.8258;-1.426,-.2336,-2.1567;-1.2326,-1.127,1.6646;-1.3333,-.186,1.4158;-1.3265,1.5516,.809;-1.609,2.274,1.3828;-.7455,-1.5217,.9124;-.3821,1.7243,.5867;.9138,-.8546,3.3764;.0956,-.9969,2.8451;-2.8296,.4551,-1.2354;-3.2747,-.2947,-.8212;-.6242,-.6141,-2.5763;.0022,.1384,-2.6503;1.3048,1.7823,.0894;1.7153,.9454,.43;1.8274,2.5075,.4539;.3303,-2.0452,-.4841;.4355,-2.9715,-.733;.0018,-1.5732,-1.2915;1.1507,1.5336,-2.6503;2.011,1.2487,-2.9818;1.277,1.6604,-1.6838; Optimization 9Agua-solo CONF129 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/9H2O/9Agua-solo/water/CONF129/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 11 12 13 15 17 17 18 19 19 19 22 22 25 25 2 3 20 22 13 9 15 13 15 17 8 11 14 9 10 12 22 19 14 16 18 24 25 20 21 27 23 24 26 27 0.9805 0.98 1.7173 1.8156 1.8478 1.7871 0.9811 0.9649 1.8147 0.9817 0.9786 0.9792 1.7817 1.8405 0.9649 0.9854 1.8389 1.7597 0.9859 0.9653 0.9819 1.7212 1.8071 0.9925 0.9654 1.7776 0.9648 0.9913 0.965 0.983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 8 8 11 4 4 4 8 8 10 3 3 5 4 4 6 6 6 18 12 12 12 20 20 21 2 2 2 11 11 23 18 18 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 20 20 11 14 14 8 10 12 10 12 12 5 14 14 6 16 16 18 24 24 20 21 27 21 27 27 11 23 24 23 24 24 26 27 27 103.7708 99.6891 103.5902 104.0892 100.0755 99.6464 83.7944 123.0273 116.5082 120.6453 104.0887 106.4629 112.0073 90.7357 105.1842 99.6915 104.648 106.2438 104.8509 101.1848 104.5511 105.7683 115.916 105.3511 106.2554 106.9184 115.8872 85.7939 120.4641 113.8404 122.2125 106.8064 106.4455 109.7959 100.4446 105.1453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 9 15 7 7 9 7 17 1 17 19 1 1 9 15 7 7 9 7 17 1 17 19 2 3 4 6 8 11 12 14 18 20 24 27 2 3 4 6 8 11 12 14 18 20 24 27 22 13 15 17 9 22 19 13 25 19 22 25 22 13 15 17 9 22 19 13 25 19 22 25 5 4 11 3 1 3 5 1 1 6 8 4 5 4 11 3 1 3 5 1 1 6 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.264 174.5244 174.7703 173.2353 173.302 176.4829 171.0069 176.4868 172.7747 173.8864 172.8675 171.1722 176.421 183.4815 179.5907 176.6118 185.2258 171.9252 176.8201 182.5756 179.0871 181.7791 181.9778 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 20 20 2 2 2 3 3 3 3 3 3 20 20 20 11 11 11 14 14 14 8 8 11 11 8 8 8 14 14 14 8 8 10 10 12 12 4 4 4 8 8 8 10 10 10 4 4 16 16 6 6 6 18 18 18 6 6 24 24 12 12 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 9 9 9 9 9 9 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 5 14 5 14 12 21 27 12 21 27 11 23 24 11 23 24 4 10 12 4 10 12 3 5 3 5 2 23 24 2 23 24 6 16 6 16 6 16 20 21 27 20 21 27 20 21 27 18 24 18 24 2 11 23 2 11 23 26 27 26 27 18 26 18 26 18 26 77.4272 -27.659 178.7177 73.6315 60.1786 -175.2683 -49.7043 -45.954 78.5992 -155.8368 27.5366 -96.5773 132.8132 -77.4572 158.4289 27.8194 65.2797 -169.1382 -50.5607 166.7536 -67.6643 50.9132 -76.691 171.7261 28.7875 -82.7954 75.4448 -161.8784 -37.4798 -26.088 96.5889 -139.0126 -79.8274 28.6088 157.8089 -93.7549 22.2081 130.6442 -95.4974 146.8605 16.1635 -8.1713 -125.8133 103.4897 120.691 3.0489 -127.6481 -48.5977 58.7656 -156.4122 -49.0488 -99.1451 -8.3376 123.8187 8.7844 99.5919 -128.2518 175.226 65.2992 70.2908 -39.636 -47.2089 -160.4614 63.9271 -49.3254 -176.4844 70.2631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00064 0.00068 0.00111 0.00136 0.00147 0.00186 0.00239 0.00255 0.00280 0.00326 0.00360 0.00390 0.00422 0.00502 0.00545 0.00600 0.00631 0.00661 0.00681 0.00739 0.00748 0.00809 0.00869 0.00934 0.01018 0.01037 0.01076 0.01131 0.01164 0.01237 0.01244 0.01278 0.01327 0.01335 0.01365 0.01420 0.01439 0.01502 0.01544 0.01622 0.01710 0.01769 0.01786 0.01866 0.01993 0.02084 0.02231 0.04003 0.04493 0.04533 0.04610 0.04827 0.05473 0.06085 0.06275 0.06423 0.37133 0.38628 0.40264 0.41837 0.42907 0.43453 0.44482 0.45102 0.45168 0.45348 0.46375 0.46744 0.52573 0.52603 0.52735 0.52744 0.52814 0.52817 Angle between quadratic step and forces= 66.15 degrees. 1 2 3 0.00157231 0.00000325 0.00000000 0.00000389 0.00000231 0.00000231 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 1.85281 1.85188 3.24520 3.43105 3.49179 3.37706 1.85410 1.82340 3.42920 1.85513 1.84928 1.85047 3.36700 3.47795 1.82336 1.86217 3.47494 3.32527 1.86315 1.82421 1.85550 3.25262 3.41496 1.87553 1.82432 3.35914 1.82328 1.87325 1.82356 1.85751 1.81114 1.73990 1.80799 1.81670 1.74665 1.73916 1.46249 2.14723 2.03345 2.10566 1.81669 1.85813 1.95490 1.58364 1.83581 1.73994 1.82645 1.85430 1.82999 1.76601 1.82476 1.84601 2.02312 1.83872 1.85451 1.86608 2.02261 1.49739 2.10250 1.98689 2.13301 1.86412 1.85782 1.91630 1.75309 1.83513 3.07070 2.93676 3.04603 3.05032 3.02353 3.02469 3.08021 2.98463 3.08028 3.01549 3.03489 3.01711 2.98752 3.07913 3.20236 3.13445 3.08246 3.23280 3.00066 3.08609 3.18654 3.12566 3.17264 3.17611 1.35136 -0.48274 3.11921 1.28511 1.05031 -3.05901 -0.86750 -0.80205 1.37181 -2.71987 0.48060 -1.68559 2.31803 -1.35188 2.76511 0.48554 1.13935 -2.95202 -0.88245 2.91040 -1.18097 0.88860 -1.33851 2.99719 0.50244 -1.44505 1.31676 -2.82531 -0.65415 -0.45532 1.68579 -2.42623 -1.39325 0.49932 2.75429 -1.63633 0.38760 2.28017 -1.66674 2.56320 0.28211 -0.14262 -2.19586 1.80624 2.10646 0.05321 -2.22788 -0.84819 1.02565 -2.72991 -0.85606 -1.73041 -0.14552 2.16104 0.15332 1.73821 -2.23842 3.05827 1.13969 1.22681 -0.69178 -0.82395 -2.80058 1.11574 -0.86089 -3.08023 1.22632 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 0.00001 -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 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 -0.00008 -0.00050 0.00108 -0.00132 0.00015 -0.00000 -0.00075 -0.00000 0.00001 0.00002 -0.00088 -0.00123 -0.00001 0.00003 -0.00065 -0.00043 0.00005 0.00001 -0.00007 -0.00010 0.00044 -0.00001 -0.00000 -0.00048 -0.00000 -0.00001 -0.00000 0.00004 0.00014 -0.00014 0.00050 0.00015 0.00047 0.00150 0.00134 -0.00313 -0.00262 0.00517 0.00069 0.00003 -0.00265 -0.00137 -0.00009 0.00075 -0.00010 -0.00015 0.00020 -0.00034 0.00096 -0.00048 -0.00090 0.00250 -0.00004 -0.00032 -0.00078 -0.00100 0.00044 -0.00083 0.00022 0.00121 -0.00008 -0.00091 -0.00136 -0.00006 0.00091 0.00034 -0.00012 -0.00042 -0.00093 -0.00044 -0.00071 0.00033 -0.00021 0.00009 -0.00014 0.00026 0.00019 -0.00027 -0.00058 -0.00076 -0.00040 -0.00085 0.00008 0.00008 0.00001 -0.00021 0.00010 0.00028 -0.00090 -0.00007 -0.00088 -0.00006 0.00034 -0.00110 -0.00217 0.00013 -0.00130 -0.00238 0.00009 0.00023 0.00112 -0.00049 -0.00035 0.00053 -0.00268 -0.00381 -0.00022 -0.00113 -0.00226 0.00133 -0.00078 0.00245 -0.00023 0.00300 0.00081 0.00053 0.00198 -0.00001 -0.00029 0.00116 -0.00019 -0.00012 -0.00670 -0.00663 0.00122 0.00129 -0.00161 -0.00053 -0.00125 -0.00035 0.00073 0.00001 0.00623 0.00731 0.00659 -0.00085 0.00006 -0.00089 0.00002 0.00028 -0.00060 0.00050 0.00061 -0.00026 0.00083 -0.00232 -0.00131 -0.00227 -0.00126 0.00098 0.00264 0.00137 0.00303 0.00049 0.00215 0.00002 -0.00006 -0.00008 -0.00050 0.00108 -0.00132 0.00015 -0.00000 -0.00075 -0.00000 0.00000 0.00002 -0.00088 -0.00123 -0.00001 0.00003 -0.00065 -0.00043 0.00005 0.00001 -0.00008 -0.00010 0.00044 -0.00001 -0.00000 -0.00049 -0.00000 -0.00001 -0.00000 0.00004 0.00014 -0.00014 0.00050 0.00015 0.00047 0.00150 0.00135 -0.00314 -0.00263 0.00517 0.00069 0.00002 -0.00265 -0.00137 -0.00009 0.00076 -0.00010 -0.00015 0.00020 -0.00034 0.00096 -0.00048 -0.00090 0.00250 -0.00004 -0.00032 -0.00078 -0.00100 0.00044 -0.00083 0.00022 0.00121 -0.00008 -0.00091 -0.00136 -0.00006 0.00091 0.00034 -0.00012 -0.00042 -0.00093 -0.00044 -0.00071 0.00033 -0.00021 0.00009 -0.00014 0.00026 0.00019 -0.00027 -0.00058 -0.00076 -0.00041 -0.00085 0.00008 0.00008 0.00001 -0.00021 0.00010 0.00028 -0.00090 -0.00007 -0.00088 -0.00006 0.00034 -0.00110 -0.00217 0.00013 -0.00130 -0.00238 0.00009 0.00023 0.00112 -0.00049 -0.00035 0.00053 -0.00268 -0.00381 -0.00022 -0.00113 -0.00226 0.00134 -0.00078 0.00244 -0.00023 0.00300 0.00081 0.00053 0.00198 -0.00001 -0.00029 0.00116 -0.00019 -0.00012 -0.00669 -0.00662 0.00122 0.00129 -0.00161 -0.00053 -0.00125 -0.00036 0.00072 0.00001 0.00623 0.00731 0.00659 -0.00085 0.00006 -0.00089 0.00002 0.00028 -0.00060 0.00050 0.00061 -0.00026 0.00083 -0.00232 -0.00131 -0.00227 -0.00126 0.00098 0.00264 0.00137 0.00303 0.00049 0.00215 1.85283 1.85183 3.24511 3.43055 3.49287 3.37574 1.85425 1.82339 3.42846 1.85513 1.84929 1.85048 3.36613 3.47672 1.82335 1.86220 3.47429 3.32484 1.86320 1.82421 1.85542 3.25252 3.41540 1.87552 1.82432 3.35866 1.82328 1.87323 1.82356 1.85755 1.81128 1.73977 1.80849 1.81685 1.74712 1.74066 1.46383 2.14409 2.03082 2.11083 1.81738 1.85814 1.95225 1.58227 1.83572 1.74070 1.82635 1.85415 1.83020 1.76567 1.82572 1.84552 2.02221 1.84122 1.85446 1.86576 2.02183 1.49639 2.10294 1.98606 2.13323 1.86533 1.85775 1.91539 1.75173 1.83507 3.07161 2.93710 3.04591 3.04990 3.02259 3.02425 3.07950 2.98496 3.08006 3.01557 3.03475 3.01737 2.98771 3.07886 3.20177 3.13368 3.08205 3.23195 3.00075 3.08618 3.18655 3.12545 3.17275 3.17639 1.35046 -0.48281 3.11833 1.28505 1.05065 -3.06010 -0.86967 -0.80192 1.37051 -2.72224 0.48070 -1.68536 2.31915 -1.35238 2.76475 0.48607 1.13667 -2.95583 -0.88267 2.90927 -1.18323 0.88994 -1.33929 2.99963 0.50221 -1.44206 1.31757 -2.82478 -0.65216 -0.45533 1.68550 -2.42506 -1.39344 0.49920 2.74760 -1.64295 0.38882 2.28146 -1.66835 2.56267 0.28086 -0.14297 -2.19513 1.80624 2.11268 0.06052 -2.22129 -0.84904 1.02571 -2.73080 -0.85605 -1.73013 -0.14612 2.16154 0.15393 1.73794 -2.23758 3.05595 1.13838 1.22454 -0.69303 -0.82297 -2.79794 1.11711 -0.85786 -3.07974 1.22847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.005201 0.001573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.658874e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 601.5087328171 27 27 27 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) -0.0250405345 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980465 0.000000 0.979975 1.542430 0.000000 5.051231 4.594022 5.114211 0.000000 3.322601 3.527184 2.383593 6.092066 0.000000 4.817337 4.108074 5.225408 2.203424 6.645559 0.000000 3.610754 3.162676 3.183462 3.164971 3.210146 3.929061 0.000000 3.653747 3.314690 3.316259 2.422768 3.724097 3.573923 0.978599 0.000000 4.189264 4.062473 4.076356 1.787066 5.038573 3.462916 2.813500 1.840452 0.000000 4.847673 4.851514 4.631563 2.450352 5.375882 4.341602 3.433388 2.475602 0.964881 0.000000 3.143513 2.487604 2.935752 3.224363 3.438342 3.397252 0.979224 1.543723 3.129412 3.921009 0.000000 3.540968 3.547686 3.562762 2.395124 4.928447 3.528387 3.164707 2.289381 0.985418 1.562355 3.282493 0.000000 2.813096 3.096658 1.847777 5.359973 0.964899 6.039489 2.758928 3.056278 4.171375 4.486317 3.044613 4.014068 0.000000 2.924400 2.918549 2.105500 4.554261 1.549660 5.283519 1.781740 2.177689 3.558471 3.967681 2.172141 3.568410 0.985935 0.000000 5.630139 5.043273 5.767774 0.981147 6.742279 1.814655 3.669251 3.111014 2.764248 3.413724 3.586672 3.304725 6.082534 5.226408 0.000000 5.812454 5.155869 5.844447 1.540626 6.515274 2.281412 3.322940 2.963880 3.140298 3.772316 3.302697 3.798092 5.956243 5.029249 0.965328 0.000000 4.533660 3.783337 5.089668 3.088922 6.710468 0.981694 4.314881 4.077052 4.079615 4.998527 3.606828 3.941013 6.152894 5.482355 2.793681 3.194904 0.000000 4.290556 3.699942 4.945680 3.271495 6.814752 1.556258 4.663065 4.292024 3.966008 4.839717 4.000927 3.625113 6.175614 5.612219 3.181407 3.777753 0.981889 0.000000 2.704698 2.988014 3.090773 3.804594 5.108468 4.070115 4.169376 3.548626 2.737632 3.225613 3.974551 1.759659 4.232098 4.096352 4.539763 5.110227 4.070563 3.450357 0.000000 1.717284 2.115922 2.168015 4.168062 4.348378 4.236609 3.809070 3.397866 3.124675 3.704562 3.517708 2.242904 3.544489 3.496925 4.865181 5.291805 4.116214 3.615835 0.992489 0.000000 3.179113 3.681306 3.488172 4.576574 5.439558 4.991368 4.903004 4.262660 3.314703 3.567394 4.802535 2.348034 4.547475 4.582363 5.362283 5.959011 4.993696 4.310477 0.965389 1.566337 0.000000 2.787670 1.815633 3.115764 3.975102 4.387380 3.027246 2.811128 3.135873 4.165807 5.089389 1.838857 3.982956 4.081848 3.498229 4.098895 4.021696 2.708631 3.093262 3.991048 3.420159 4.883505 0.000000 3.414429 2.450255 3.736175 4.767608 4.777105 3.603903 3.454414 3.937613 5.093155 6.014281 2.490747 4.945787 4.647260 4.100895 4.759697 4.575901 3.174598 3.678965 4.902035 4.281562 5.776238 0.964839 0.000000 3.306430 2.394593 3.768311 3.496045 5.229453 2.140516 3.234391 3.322074 3.992595 4.954579 2.327687 3.814346 4.810162 4.177626 3.483388 3.548434 1.721211 2.185381 3.855406 3.499008 4.799140 0.991279 1.566870 0.000000 4.308598 4.098235 5.064949 4.154300 7.236051 3.163271 5.601554 5.065575 4.254838 4.942691 5.061906 3.586721 6.486986 6.141363 4.359810 5.125680 2.787186 1.807117 2.755271 3.186420 3.323038 4.263055 4.948019 3.580318 0.000000 4.327818 4.162127 5.193119 5.026603 7.475332 3.832947 6.144421 5.707985 5.059724 5.762416 5.517034 4.322954 6.786334 6.531793 5.206854 5.915172 3.252540 2.319063 3.196185 3.438011 3.663630 4.462437 5.034750 3.854515 0.964988 0.000000 3.590421 3.527897 4.280844 3.888178 6.453417 3.334292 5.027903 4.453112 3.606137 4.255543 4.577814 2.812887 5.662419 5.382210 4.303285 5.028401 3.095919 2.208144 1.777582 2.274125 2.364368 4.008430 4.802737 3.498085 0.982950 1.546944 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6179,-1.8245,.5985;1.1404,-1.2259,1.2108;2.39,-1.2948,.3093;-1.3533,1.9325,-1.0053;4.2935,.1364,.4091;-2.2878,.9912,.7542;1.5339,1.7713,.2812;.9964,1.5985,-.518;-.0802,1.0668,-1.9128;.1539,1.2808,-2.8241;1.0918,1.2507,.983;-.0865,.0834,-1.8497;3.5876,.0029,-.235;2.9274,.71,-.0448;-2.0211,2.3491,-.4197;-1.5336,3.0297,.061;-2.3462,.2335,1.3756;-2.4748,-.5531,.8021;-.1143,-1.6346,-1.4701;.5579,-1.7629,-.7512;.1398,-2.2292,-2.1869;.2535,.0724,2.1187;.3316,.1389,3.0781;-.7151,.1153,1.9124;-2.591,-1.9719,-.311;-2.582,-2.7902,.2005;-1.71,-1.9306,-.7449; 0.8384780 0.5920321 0.5211670 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= 306 RedAO= T EigKep= 2.12D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327623883640 -688.327623884 1 6.859627412274e+02 -2.830403208312e+03 8.546186341381e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. 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= 46971 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.87D+01 1.47D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.21D+00 1.60D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.44D-02 1.46D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.32D-05 6.61D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.98D-08 2.62D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 7.27D-11 9.11D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.71D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 456 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.671 0.007 98.809 -0.844 0.159 97.888 92.418 0.146 91.290 -0.871 0.535 92.079 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3714.200S Sat Oct 1 09:38:45 2022 -19.13106 -19.13041 -19.12638 -19.12330 -19.12253 -19.12099 -19.11471 -19.11343 -19.11158 -1.02947 -1.01903 -1.01848 -1.01483 -1.00913 -1.00690 -0.99723 -0.99387 -0.99022 -0.54513 -0.53740 -0.53481 -0.53182 -0.53125 -0.53035 -0.52387 -0.52262 -0.51974 -0.43793 -0.43222 -0.42529 -0.40328 -0.39876 -0.39497 -0.38725 -0.38381 -0.36885 -0.33228 -0.32762 -0.32681 -0.32390 -0.32153 -0.31998 -0.31868 -0.31497 -0.31291 0.00347 0.04173 0.04366 0.04758 0.07131 0.08001 0.09455 0.09885 0.10547 0.12353 0.12807 0.13030 0.13666 0.14112 0.14552 0.14800 0.15325 0.17001 0.17437 0.17856 0.18601 0.18997 0.19691 0.19878 0.21725 0.21837 0.22430 0.22549 0.23188 0.23973 0.24644 0.25296 0.25557 0.26986 0.27175 0.27764 0.27840 0.28406 0.28629 0.29181 0.29424 0.29966 0.30770 0.31459 0.32625 0.33874 0.36809 0.38704 0.39936 0.43409 0.44004 0.45976 0.47000 0.50164 0.50914 0.52095 0.53278 0.55136 0.55241 0.55769 0.56493 0.57393 0.58376 0.59642 0.60543 0.62095 0.62629 0.63258 0.64016 0.65753 0.68712 0.70011 0.92867 0.95070 0.96855 0.97067 0.97969 0.98587 0.99347 1.00421 1.01948 1.02344 1.04208 1.04800 1.05031 1.05737 1.06433 1.07178 1.07542 1.08023 1.08350 1.08933 1.09690 1.10709 1.11007 1.12579 1.12797 1.13794 1.16736 1.21848 1.23043 1.24844 1.26069 1.27762 1.29008 1.29190 1.30185 1.30890 1.31884 1.33445 1.34073 1.35900 1.36846 1.37940 1.39865 1.40163 1.41518 1.42917 1.44044 1.45894 1.47044 1.49505 1.50729 1.53049 1.55920 1.56999 1.58048 1.58325 1.61277 1.62144 1.63272 1.64299 1.66549 1.68840 1.69108 1.71543 1.72091 1.73650 1.75511 1.77711 1.78512 1.81094 1.84450 1.84623 2.02249 2.03253 2.03600 2.04475 2.05001 2.06301 2.19670 2.22586 2.27739 2.28772 2.31900 2.34667 2.35391 2.36794 2.37605 2.42473 2.43119 2.45862 2.54594 2.56704 2.58149 2.59092 2.61426 2.61933 2.68385 2.70704 2.71124 2.72640 2.73564 2.74656 2.75401 2.78411 2.80746 2.82495 2.84204 2.88883 3.06793 3.07688 3.07975 3.08567 3.09227 3.10030 3.10596 3.11654 3.12653 3.12879 3.13503 3.15152 3.15679 3.16271 3.16833 3.17518 3.18161 3.19411 3.28762 3.30197 3.31012 3.31980 3.32490 3.32893 3.34625 3.36398 3.37487 3.68247 3.69599 3.70979 3.71332 3.72848 3.73802 3.74966 3.75761 3.76306 3.89273 3.90365 3.90947 3.91413 3.92562 3.93341 3.93994 3.94456 3.95806 5.00357 5.00677 5.00859 5.01781 5.02289 5.03099 5.04300 5.06185 5.07732 5.36033 5.37085 5.39118 5.42244 5.44579 5.45199 5.46914 5.47933 5.50532 5.65029 5.65825 5.66778 5.67285 5.67872 5.68827 5.71293 5.74499 5.76124 49.87216 49.87692 49.89650 49.91392 49.91824 49.92984 49.93958 49.95198 49.97756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.750837 0.381638 0.382997 0.402768 0.322694 0.412363 -0.752994 0.386701 -0.745258 0.344569 0.387418 0.396446 -0.749710 0.403075 -0.717270 0.306695 -0.815166 0.410080 -0.744086 0.419967 0.336862 -0.778131 0.345660 0.422161 -0.743030 0.316111 0.418277 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.013798 0.021125 -0.004243 -0.023941 -0.007807 0.007276 0.012743 -0.010309 -0.008643 0.00000 1.30750285e+00 -6.29473851e-01 -4.53241307e-01 1.00670531e+02 6.79480486e-03 9.88086386e+01 -8.44230723e-01 1.58769895e-01 9.78875134e+01 -9.1517 -0.0009 0.0003 0.0011 3.4180 11.9385 24.4177 39.1855 46.4865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9208 38.8634 45.9962 50.6768 52.8093 67.1750 74.6456 82.2443 93.7397 171.7724 178.2632 183.0804 185.0233 194.3986 206.3006 212.9846 221.4508 221.8943 237.7637 242.1756 250.0340 256.2722 270.0349 272.4054 283.3749 285.0429 317.2520 356.9887 412.3767 422.7716 449.0166 487.5289 520.0972 540.5371 560.7876 596.3685 623.0300 645.3316 652.0538 673.3282 686.2731 727.3213 759.4994 764.5588 785.0541 835.5441 890.3922 896.7714 1604.7272 1605.3613 1607.5303 1620.1666 1625.9725 1631.6323 1653.5896 1655.7144 1663.1030 3222.9861 3244.6257 3358.1980 3372.4268 3425.8816 3445.9802 3470.9547 3487.4271 3493.5886 3512.9266 3524.1143 3548.3240 3825.5051 3826.3899 3831.6740 3832.2485 3834.3859 3835.0794 5.0708 5.3605 6.0165 5.9709 5.9208 6.4366 7.1535 6.5187 6.8257 2.5027 4.4229 5.5664 4.2692 4.6595 5.3333 4.8538 2.1210 3.7957 2.2735 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2621,-.6071,.9199;1.6605,-1.1694,.3877;1.917,-.6953,1.8329;-2.3469,.8931,-.5021;1.0725,-1.6936,3.8258;-1.426,-.2336,-2.1567;-1.2326,-1.127,1.6646;-1.3333,-.186,1.4158;-1.3265,1.5516,.809;-1.609,2.274,1.3828;-.7455,-1.5217,.9124;-.3821,1.7243,.5867;.9138,-.8546,3.3764;.0956,-.9969,2.8451;-2.8296,.4551,-1.2354;-3.2747,-.2947,-.8212;-.6242,-.6141,-2.5763;.0022,.1384,-2.6503;1.3048,1.7823,.0894;1.7153,.9454,.43;1.8274,2.5075,.4539;.3303,-2.0452,-.4841;.4355,-2.9715,-.733;.0018,-1.5732,-1.2915;1.1507,1.5336,-2.6503;2.011,1.2487,-2.9818;1.277,1.6604,-1.6838; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2621,-.6071,.9199;1.6605,-1.1694,.3877;1.917,-.6953,1.8329;-2.3469,.8931,-.5021;1.0725,-1.6936,3.8258;-1.426,-.2336,-2.1567;-1.2326,-1.127,1.6646;-1.3333,-.186,1.4158;-1.3265,1.5516,.809;-1.609,2.274,1.3828;-.7455,-1.5217,.9124;-.3821,1.7243,.5867;.9138,-.8546,3.3764;.0956,-.9969,2.8451;-2.8296,.4551,-1.2354;-3.2747,-.2947,-.8212;-.6242,-.6141,-2.5763;.0022,.1384,-2.6503;1.3048,1.7823,.0894;1.7153,.9454,.43;1.8274,2.5075,.4539;.3303,-2.0452,-.4841;.4355,-2.9715,-.733;.0018,-1.5732,-1.2915;1.1507,1.5336,-2.6503;2.011,1.2487,-2.9818;1.277,1.6604,-1.6838; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF129 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 315 A 306 A 306 468 315 45 45 601.5087328171 27 27 27 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) -0.0250405345 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980465 0.000000 0.979975 1.542430 0.000000 5.051231 4.594022 5.114211 0.000000 3.322601 3.527184 2.383593 6.092066 0.000000 4.817337 4.108074 5.225408 2.203424 6.645559 0.000000 3.610754 3.162676 3.183462 3.164971 3.210146 3.929061 0.000000 3.653747 3.314690 3.316259 2.422768 3.724097 3.573923 0.978599 0.000000 4.189264 4.062473 4.076356 1.787066 5.038573 3.462916 2.813500 1.840452 0.000000 4.847673 4.851514 4.631563 2.450352 5.375882 4.341602 3.433388 2.475602 0.964881 0.000000 3.143513 2.487604 2.935752 3.224363 3.438342 3.397252 0.979224 1.543723 3.129412 3.921009 0.000000 3.540968 3.547686 3.562762 2.395124 4.928447 3.528387 3.164707 2.289381 0.985418 1.562355 3.282493 0.000000 2.813096 3.096658 1.847777 5.359973 0.964899 6.039489 2.758928 3.056278 4.171375 4.486317 3.044613 4.014068 0.000000 2.924400 2.918549 2.105500 4.554261 1.549660 5.283519 1.781740 2.177689 3.558471 3.967681 2.172141 3.568410 0.985935 0.000000 5.630139 5.043273 5.767774 0.981147 6.742279 1.814655 3.669251 3.111014 2.764248 3.413724 3.586672 3.304725 6.082534 5.226408 0.000000 5.812454 5.155869 5.844447 1.540626 6.515274 2.281412 3.322940 2.963880 3.140298 3.772316 3.302697 3.798092 5.956243 5.029249 0.965328 0.000000 4.533660 3.783337 5.089668 3.088922 6.710468 0.981694 4.314881 4.077052 4.079615 4.998527 3.606828 3.941013 6.152894 5.482355 2.793681 3.194904 0.000000 4.290556 3.699942 4.945680 3.271495 6.814752 1.556258 4.663065 4.292024 3.966008 4.839717 4.000927 3.625113 6.175614 5.612219 3.181407 3.777753 0.981889 0.000000 2.704698 2.988014 3.090773 3.804594 5.108468 4.070115 4.169376 3.548626 2.737632 3.225613 3.974551 1.759659 4.232098 4.096352 4.539763 5.110227 4.070563 3.450357 0.000000 1.717284 2.115922 2.168015 4.168062 4.348378 4.236609 3.809070 3.397866 3.124675 3.704562 3.517708 2.242904 3.544489 3.496925 4.865181 5.291805 4.116214 3.615835 0.992489 0.000000 3.179113 3.681306 3.488172 4.576574 5.439558 4.991368 4.903004 4.262660 3.314703 3.567394 4.802535 2.348034 4.547475 4.582363 5.362283 5.959011 4.993696 4.310477 0.965389 1.566337 0.000000 2.787670 1.815633 3.115764 3.975102 4.387380 3.027246 2.811128 3.135873 4.165807 5.089389 1.838857 3.982956 4.081848 3.498229 4.098895 4.021696 2.708631 3.093262 3.991048 3.420159 4.883505 0.000000 3.414429 2.450255 3.736175 4.767608 4.777105 3.603903 3.454414 3.937613 5.093155 6.014281 2.490747 4.945787 4.647260 4.100895 4.759697 4.575901 3.174598 3.678965 4.902035 4.281562 5.776238 0.964839 0.000000 3.306430 2.394593 3.768311 3.496045 5.229453 2.140516 3.234391 3.322074 3.992595 4.954579 2.327687 3.814346 4.810162 4.177626 3.483388 3.548434 1.721211 2.185381 3.855406 3.499008 4.799140 0.991279 1.566870 0.000000 4.308598 4.098235 5.064949 4.154300 7.236051 3.163271 5.601554 5.065575 4.254838 4.942691 5.061906 3.586721 6.486986 6.141363 4.359810 5.125680 2.787186 1.807117 2.755271 3.186420 3.323038 4.263055 4.948019 3.580318 0.000000 4.327818 4.162127 5.193119 5.026603 7.475332 3.832947 6.144421 5.707985 5.059724 5.762416 5.517034 4.322954 6.786334 6.531793 5.206854 5.915172 3.252540 2.319063 3.196185 3.438011 3.663630 4.462437 5.034750 3.854515 0.964988 0.000000 3.590421 3.527897 4.280844 3.888178 6.453417 3.334292 5.027903 4.453112 3.606137 4.255543 4.577814 2.812887 5.662419 5.382210 4.303285 5.028401 3.095919 2.208144 1.777582 2.274125 2.364368 4.008430 4.802737 3.498085 0.982950 1.546944 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6179,-1.8245,.5985;1.1404,-1.2259,1.2108;2.39,-1.2948,.3093;-1.3533,1.9325,-1.0053;4.2935,.1364,.4091;-2.2878,.9912,.7542;1.5339,1.7713,.2812;.9964,1.5985,-.518;-.0802,1.0668,-1.9128;.1539,1.2808,-2.8241;1.0918,1.2507,.983;-.0865,.0834,-1.8497;3.5876,.0029,-.235;2.9274,.71,-.0448;-2.0211,2.3491,-.4197;-1.5336,3.0297,.061;-2.3462,.2335,1.3756;-2.4748,-.5531,.8021;-.1143,-1.6346,-1.4701;.5579,-1.7629,-.7512;.1398,-2.2292,-2.1869;.2535,.0724,2.1187;.3316,.1389,3.0781;-.7151,.1153,1.9124;-2.591,-1.9719,-.311;-2.582,-2.7902,.2005;-1.71,-1.9306,-.7449; 0.8384780 0.5920321 0.5211670 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= 306 RedAO= T EigKep= 2.12D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327623883617 -688.327623884 1 6.859627434373e+02 -2.830403208978e+03 8.546186325942e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT86.600S Sat Oct 1 09:38:57 2022 -19.13106 -19.13041 -19.12638 -19.12330 -19.12253 -19.12099 -19.11471 -19.11343 -19.11158 -1.02947 -1.01903 -1.01848 -1.01483 -1.00913 -1.00690 -0.99723 -0.99387 -0.99022 -0.54513 -0.53740 -0.53481 -0.53182 -0.53125 -0.53035 -0.52387 -0.52262 -0.51974 -0.43793 -0.43222 -0.42529 -0.40328 -0.39876 -0.39497 -0.38725 -0.38381 -0.36885 -0.33228 -0.32762 -0.32681 -0.32390 -0.32153 -0.31998 -0.31868 -0.31497 -0.31291 0.00347 0.04173 0.04366 0.04758 0.07131 0.08001 0.09455 0.09885 0.10547 0.12353 0.12807 0.13030 0.13666 0.14112 0.14552 0.14800 0.15325 0.17001 0.17437 0.17856 0.18601 0.18997 0.19691 0.19878 0.21725 0.21837 0.22430 0.22549 0.23188 0.23973 0.24644 0.25296 0.25557 0.26986 0.27175 0.27764 0.27840 0.28406 0.28629 0.29181 0.29424 0.29966 0.30770 0.31459 0.32625 0.33874 0.36809 0.38704 0.39936 0.43409 0.44004 0.45976 0.47000 0.50164 0.50914 0.52095 0.53278 0.55136 0.55241 0.55769 0.56493 0.57393 0.58376 0.59642 0.60543 0.62095 0.62629 0.63258 0.64016 0.65753 0.68712 0.70011 0.92867 0.95070 0.96855 0.97067 0.97969 0.98587 0.99347 1.00421 1.01948 1.02344 1.04208 1.04800 1.05031 1.05737 1.06433 1.07178 1.07542 1.08023 1.08350 1.08933 1.09690 1.10709 1.11007 1.12579 1.12797 1.13794 1.16736 1.21848 1.23043 1.24844 1.26069 1.27762 1.29008 1.29190 1.30185 1.30890 1.31884 1.33445 1.34073 1.35900 1.36846 1.37940 1.39865 1.40163 1.41518 1.42917 1.44044 1.45894 1.47044 1.49505 1.50729 1.53049 1.55920 1.56999 1.58048 1.58325 1.61277 1.62144 1.63272 1.64299 1.66549 1.68840 1.69108 1.71543 1.72091 1.73650 1.75511 1.77711 1.78512 1.81094 1.84450 1.84623 2.02249 2.03253 2.03600 2.04475 2.05001 2.06301 2.19670 2.22586 2.27739 2.28772 2.31900 2.34667 2.35391 2.36794 2.37605 2.42473 2.43119 2.45862 2.54594 2.56704 2.58149 2.59092 2.61426 2.61933 2.68385 2.70704 2.71124 2.72640 2.73564 2.74656 2.75401 2.78411 2.80746 2.82495 2.84204 2.88883 3.06793 3.07688 3.07975 3.08567 3.09227 3.10030 3.10596 3.11654 3.12653 3.12879 3.13503 3.15152 3.15679 3.16271 3.16833 3.17518 3.18161 3.19411 3.28762 3.30197 3.31012 3.31980 3.32490 3.32893 3.34625 3.36398 3.37487 3.68247 3.69599 3.70979 3.71332 3.72848 3.73802 3.74966 3.75761 3.76306 3.89273 3.90365 3.90947 3.91413 3.92562 3.93341 3.93994 3.94456 3.95806 5.00357 5.00677 5.00859 5.01781 5.02289 5.03099 5.04300 5.06185 5.07732 5.36033 5.37085 5.39118 5.42244 5.44579 5.45199 5.46914 5.47933 5.50532 5.65029 5.65825 5.66778 5.67285 5.67872 5.68827 5.71293 5.74499 5.76124 49.87216 49.87692 49.89650 49.91392 49.91824 49.92984 49.93958 49.95198 49.97756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.750837 0.381638 0.382998 0.402768 0.322694 0.412363 -0.752994 0.386701 -0.745258 0.344569 0.387418 0.396446 -0.749710 0.403075 -0.717270 0.306695 -0.815166 0.410080 -0.744086 0.419967 0.336862 -0.778131 0.345660 0.422161 -0.743030 0.316111 0.418277 -0.00000 3.3233 -1.6000 -1.1520 3.8641 -83.1457 -59.2452 -43.8267 6.5419 3.8029 3.2309 -21.0732 2.8274 18.2458 6.5419 3.8029 3.2309 82.9584 -19.8615 -15.3898 -25.7846 -11.2017 29.0931 20.3885 -0.3742 -13.0952 7.1933 -1516.2367 -789.5368 -359.8411 62.7268 126.3401 59.1917 43.8186 24.4160 4.2915 -447.9040 -395.9816 -208.1976 -6.5818 -66.0571 10.4883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 01-Oct-2022 0 Wavefunction 9Agua-solo CONF129 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3276239 RMSD=5.557e-10 Dipole=0.8746631,0.1728976,1.2313813 Quadrupole=-1.7850048,13.5902223,-11.8052175,2.0748733,-7.8963029,4.9084557 PG=C01 [X(H18O9)] 0 2.262058725 -0.6071102472 0.9199010646 0 1.6605289477 -1.1694354926 0.3876753609 0 1.9169549818 -0.6952987232 1.8328505593 0 -2.3468727232 0.8931157053 -0.5020718095 0 1.0724662892 -1.6936291875 3.8257609473 0 -1.4260373241 -0.2336056512 -2.1566522235 0 -1.2326029933 -1.1270398946 1.6645884556 0 -1.333305914 -0.1859799459 1.415750374 0 -1.3264999712 1.5515645479 0.8089920473 0 -1.6089602683 2.2740074003 1.3828285575 0 -0.7454577474 -1.5216946785 0.9123803373 0 -0.3821448971 1.724338456 0.5867499896 0 0.9138129221 -0.8546108054 3.3764196524 0 0.095558311 -0.9968970643 2.8451177636 0 -2.8295910988 0.455086272 -1.2353952217 0 -3.2747022013 -0.2946741192 -0.8211566272 0 -0.6242436618 -0.6140822006 -2.5762802967 0 0.0022140056 0.1383666026 -2.6502867564 0 1.3047674398 1.7822903046 0.0893902794 0 1.715291737 0.9453534766 0.430037886 0 1.8274462506 2.5074877547 0.4539043654 0 0.3302850071 -2.0452403656 -0.4840695673 0 0.4355459016 -2.9714547745 -0.7329916007 0 0.0017956343 -1.573237061 -1.2914988399 0 1.150713335 1.533580158 -2.6503050772 0 2.0110398039 1.2486770638 -2.9817717727 0 1.277037371 1.6604086488 -1.6837915462 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2621,-.6071,.9199;1.6605,-1.1694,.3877;1.917,-.6953,1.8329;-2.3469,.8931,-.5021;1.0725,-1.6936,3.8258;-1.426,-.2336,-2.1567;-1.2326,-1.127,1.6646;-1.3333,-.186,1.4158;-1.3265,1.5516,.809;-1.609,2.274,1.3828;-.7455,-1.5217,.9124;-.3821,1.7243,.5867;.9138,-.8546,3.3764;.0956,-.9969,2.8451;-2.8296,.4551,-1.2354;-3.2747,-.2947,-.8212;-.6242,-.6141,-2.5763;.0022,.1384,-2.6503;1.3048,1.7823,.0894;1.7153,.9454,.43;1.8274,2.5075,.4539;.3303,-2.0452,-.4841;.4355,-2.9715,-.733;.0018,-1.5732,-1.2915;1.1507,1.5336,-2.6503;2.011,1.2487,-2.9818;1.277,1.6604,-1.6838; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF129 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 315 A 306 A 306 468 315 45 45 601.5087328171 27 27 27 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) -0.0250405345 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980465 0.000000 0.979975 1.542430 0.000000 5.051231 4.594022 5.114211 0.000000 3.322601 3.527184 2.383593 6.092066 0.000000 4.817337 4.108074 5.225408 2.203424 6.645559 0.000000 3.610754 3.162676 3.183462 3.164971 3.210146 3.929061 0.000000 3.653747 3.314690 3.316259 2.422768 3.724097 3.573923 0.978599 0.000000 4.189264 4.062473 4.076356 1.787066 5.038573 3.462916 2.813500 1.840452 0.000000 4.847673 4.851514 4.631563 2.450352 5.375882 4.341602 3.433388 2.475602 0.964881 0.000000 3.143513 2.487604 2.935752 3.224363 3.438342 3.397252 0.979224 1.543723 3.129412 3.921009 0.000000 3.540968 3.547686 3.562762 2.395124 4.928447 3.528387 3.164707 2.289381 0.985418 1.562355 3.282493 0.000000 2.813096 3.096658 1.847777 5.359973 0.964899 6.039489 2.758928 3.056278 4.171375 4.486317 3.044613 4.014068 0.000000 2.924400 2.918549 2.105500 4.554261 1.549660 5.283519 1.781740 2.177689 3.558471 3.967681 2.172141 3.568410 0.985935 0.000000 5.630139 5.043273 5.767774 0.981147 6.742279 1.814655 3.669251 3.111014 2.764248 3.413724 3.586672 3.304725 6.082534 5.226408 0.000000 5.812454 5.155869 5.844447 1.540626 6.515274 2.281412 3.322940 2.963880 3.140298 3.772316 3.302697 3.798092 5.956243 5.029249 0.965328 0.000000 4.533660 3.783337 5.089668 3.088922 6.710468 0.981694 4.314881 4.077052 4.079615 4.998527 3.606828 3.941013 6.152894 5.482355 2.793681 3.194904 0.000000 4.290556 3.699942 4.945680 3.271495 6.814752 1.556258 4.663065 4.292024 3.966008 4.839717 4.000927 3.625113 6.175614 5.612219 3.181407 3.777753 0.981889 0.000000 2.704698 2.988014 3.090773 3.804594 5.108468 4.070115 4.169376 3.548626 2.737632 3.225613 3.974551 1.759659 4.232098 4.096352 4.539763 5.110227 4.070563 3.450357 0.000000 1.717284 2.115922 2.168015 4.168062 4.348378 4.236609 3.809070 3.397866 3.124675 3.704562 3.517708 2.242904 3.544489 3.496925 4.865181 5.291805 4.116214 3.615835 0.992489 0.000000 3.179113 3.681306 3.488172 4.576574 5.439558 4.991368 4.903004 4.262660 3.314703 3.567394 4.802535 2.348034 4.547475 4.582363 5.362283 5.959011 4.993696 4.310477 0.965389 1.566337 0.000000 2.787670 1.815633 3.115764 3.975102 4.387380 3.027246 2.811128 3.135873 4.165807 5.089389 1.838857 3.982956 4.081848 3.498229 4.098895 4.021696 2.708631 3.093262 3.991048 3.420159 4.883505 0.000000 3.414429 2.450255 3.736175 4.767608 4.777105 3.603903 3.454414 3.937613 5.093155 6.014281 2.490747 4.945787 4.647260 4.100895 4.759697 4.575901 3.174598 3.678965 4.902035 4.281562 5.776238 0.964839 0.000000 3.306430 2.394593 3.768311 3.496045 5.229453 2.140516 3.234391 3.322074 3.992595 4.954579 2.327687 3.814346 4.810162 4.177626 3.483388 3.548434 1.721211 2.185381 3.855406 3.499008 4.799140 0.991279 1.566870 0.000000 4.308598 4.098235 5.064949 4.154300 7.236051 3.163271 5.601554 5.065575 4.254838 4.942691 5.061906 3.586721 6.486986 6.141363 4.359810 5.125680 2.787186 1.807117 2.755271 3.186420 3.323038 4.263055 4.948019 3.580318 0.000000 4.327818 4.162127 5.193119 5.026603 7.475332 3.832947 6.144421 5.707985 5.059724 5.762416 5.517034 4.322954 6.786334 6.531793 5.206854 5.915172 3.252540 2.319063 3.196185 3.438011 3.663630 4.462437 5.034750 3.854515 0.964988 0.000000 3.590421 3.527897 4.280844 3.888178 6.453417 3.334292 5.027903 4.453112 3.606137 4.255543 4.577814 2.812887 5.662419 5.382210 4.303285 5.028401 3.095919 2.208144 1.777582 2.274125 2.364368 4.008430 4.802737 3.498085 0.982950 1.546944 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6179,-1.8245,.5985;1.1404,-1.2259,1.2108;2.39,-1.2948,.3093;-1.3533,1.9325,-1.0053;4.2935,.1364,.4091;-2.2878,.9912,.7542;1.5339,1.7713,.2812;.9964,1.5985,-.518;-.0802,1.0668,-1.9128;.1539,1.2808,-2.8241;1.0918,1.2507,.983;-.0865,.0834,-1.8497;3.5876,.0029,-.235;2.9274,.71,-.0448;-2.0211,2.3491,-.4197;-1.5336,3.0297,.061;-2.3462,.2335,1.3756;-2.4748,-.5531,.8021;-.1143,-1.6346,-1.4701;.5579,-1.7629,-.7512;.1398,-2.2292,-2.1869;.2535,.0724,2.1187;.3316,.1389,3.0781;-.7151,.1153,1.9124;-2.591,-1.9719,-.311;-2.582,-2.7902,.2005;-1.71,-1.9306,-.7449; 0.8384780 0.5920321 0.5211670 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= 306 RedAO= T EigKep= 2.12D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327623883617 -688.327623884 1 6.859627434373e+02 -2.830403208978e+03 8.546186325942e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.7420 160.14 0.0221 0.000 44 46 -0.14215 45 46 0.67127 -688.043109632 2 Singlet-A 7.8199 158.55 0.0702 0.000 44 46 0.67070 45 46 0.14617 3 Singlet-A 7.9120 156.70 0.0184 0.000 41 46 -0.13877 42 46 0.21577 43 46 0.63600 4 Singlet-A 7.9500 155.95 0.0422 0.000 40 48 -0.11029 41 46 0.41801 41 47 -0.11347 42 46 0.50130 5 Singlet-A 7.9736 155.49 0.0120 0.000 40 46 -0.11390 41 46 0.47708 42 46 -0.37526 42 47 -0.15376 43 46 0.22873 6 Singlet-A 8.0351 154.30 0.0418 0.000 38 46 0.14208 39 46 -0.18801 40 46 0.61125 41 46 0.15194 7 Singlet-A 8.0674 153.69 0.0796 0.000 38 46 -0.20037 39 46 0.60344 40 46 0.23152 8 Singlet-A 8.1194 152.70 0.1377 0.000 37 46 -0.12348 38 46 0.61432 39 46 0.23336 39 49 0.10792 9 Singlet-A 8.2142 150.94 0.1758 0.000 37 46 0.66626 37 49 -0.10245 38 46 0.10504 10 Singlet-A 8.8012 140.87 0.0348 0.000 42 46 -0.16208 42 47 0.36814 42 48 -0.12207 42 50 -0.14284 43 47 -0.24786 44 47 0.20510 45 47 -0.34035 11 Singlet-A 8.8804 139.62 0.0135 0.000 40 48 -0.15211 41 46 -0.14728 41 47 -0.21746 44 47 0.27121 44 48 0.29651 45 47 0.23286 45 48 0.36437 12 Singlet-A 8.9048 139.23 0.0083 0.000 40 46 0.13470 41 47 0.20510 41 48 0.24933 42 47 -0.12871 42 48 0.17791 43 47 0.14445 45 47 -0.32991 45 48 0.33777 13 Singlet-A 8.9118 139.12 0.0233 0.000 40 47 -0.11517 41 48 -0.22196 42 47 -0.23276 43 47 0.21238 44 47 0.34554 45 47 -0.32875 45 48 -0.17495 45 49 -0.10809 14 Singlet-A 9.0020 137.73 0.0094 0.000 41 47 -0.11355 44 47 -0.13336 44 48 0.33915 45 47 -0.17646 45 48 -0.13021 45 49 0.48793 15 Singlet-A 9.0088 137.63 0.0033 0.000 36 46 0.10351 40 47 0.12156 42 47 0.24367 43 47 0.43038 44 47 0.23105 44 48 -0.19039 45 47 0.12129 45 49 0.22852 16 Singlet-A 9.0256 137.37 0.0203 0.000 40 47 0.16304 41 47 0.19627 41 48 0.19354 44 47 0.21245 44 48 0.38935 45 48 -0.28165 45 49 -0.16903 17 Singlet-A 9.0386 137.17 0.0424 0.000 40 48 -0.28703 41 47 -0.23932 41 48 0.12367 42 47 0.20802 43 47 0.29061 44 47 -0.20283 44 49 -0.11005 45 48 -0.17058 45 49 -0.25722 18 Singlet-A 9.0562 136.91 0.0085 0.000 36 46 -0.11288 40 48 0.22821 41 48 -0.19593 42 47 0.17847 42 48 -0.17496 43 47 0.19626 44 47 -0.16687 44 48 0.22344 44 49 0.32881 45 48 0.13088 45 49 -0.20361 19 Singlet-A 9.0736 136.64 0.0089 0.000 40 48 -0.13777 42 48 0.13222 43 48 0.23232 44 47 0.12549 44 48 -0.11463 44 49 0.52615 45 47 0.12581 20 Singlet-A 9.1115 136.07 0.0346 0.000 39 47 -0.11860 39 49 -0.17810 40 48 0.16554 41 48 -0.15637 42 49 0.10678 43 48 0.48347 43 49 0.14054 44 49 -0.12114 45 48 0.15522 PT3004.500S Sat Oct 1 09:45:17 2022 -19.13106 -19.13041 -19.12638 -19.12330 -19.12253 -19.12099 -19.11471 -19.11343 -19.11158 -1.02947 -1.01903 -1.01848 -1.01483 -1.00913 -1.00690 -0.99723 -0.99387 -0.99022 -0.54513 -0.53740 -0.53481 -0.53182 -0.53125 -0.53035 -0.52387 -0.52262 -0.51974 -0.43793 -0.43222 -0.42529 -0.40328 -0.39876 -0.39497 -0.38725 -0.38381 -0.36885 -0.33228 -0.32762 -0.32681 -0.32390 -0.32153 -0.31998 -0.31868 -0.31497 -0.31291 0.00347 0.04173 0.04366 0.04758 0.07131 0.08001 0.09455 0.09885 0.10547 0.12353 0.12807 0.13030 0.13666 0.14112 0.14552 0.14800 0.15325 0.17001 0.17437 0.17856 0.18601 0.18997 0.19691 0.19878 0.21725 0.21837 0.22430 0.22549 0.23188 0.23973 0.24644 0.25296 0.25557 0.26986 0.27175 0.27764 0.27840 0.28406 0.28629 0.29181 0.29424 0.29966 0.30770 0.31459 0.32625 0.33874 0.36809 0.38704 0.39936 0.43409 0.44004 0.45976 0.47000 0.50164 0.50914 0.52095 0.53278 0.55136 0.55241 0.55769 0.56493 0.57393 0.58376 0.59642 0.60543 0.62095 0.62629 0.63258 0.64016 0.65753 0.68712 0.70011 0.92867 0.95070 0.96855 0.97067 0.97969 0.98587 0.99347 1.00421 1.01948 1.02344 1.04208 1.04800 1.05031 1.05737 1.06433 1.07178 1.07542 1.08023 1.08350 1.08933 1.09690 1.10709 1.11007 1.12579 1.12797 1.13794 1.16736 1.21848 1.23043 1.24844 1.26069 1.27762 1.29008 1.29190 1.30185 1.30890 1.31884 1.33445 1.34073 1.35900 1.36846 1.37940 1.39865 1.40163 1.41518 1.42917 1.44044 1.45894 1.47044 1.49505 1.50729 1.53049 1.55920 1.56999 1.58048 1.58325 1.61277 1.62144 1.63272 1.64299 1.66549 1.68840 1.69108 1.71543 1.72091 1.73650 1.75511 1.77711 1.78512 1.81094 1.84450 1.84623 2.02249 2.03253 2.03600 2.04475 2.05001 2.06301 2.19670 2.22586 2.27739 2.28772 2.31900 2.34667 2.35391 2.36794 2.37605 2.42473 2.43119 2.45862 2.54594 2.56704 2.58149 2.59092 2.61426 2.61933 2.68385 2.70704 2.71124 2.72640 2.73564 2.74656 2.75401 2.78411 2.80746 2.82495 2.84204 2.88883 3.06793 3.07688 3.07975 3.08567 3.09227 3.10030 3.10596 3.11654 3.12653 3.12879 3.13503 3.15152 3.15679 3.16271 3.16833 3.17518 3.18161 3.19411 3.28762 3.30197 3.31012 3.31980 3.32490 3.32893 3.34625 3.36398 3.37487 3.68247 3.69599 3.70979 3.71332 3.72848 3.73802 3.74966 3.75761 3.76306 3.89273 3.90365 3.90947 3.91413 3.92562 3.93341 3.93994 3.94456 3.95806 5.00357 5.00677 5.00859 5.01781 5.02289 5.03099 5.04300 5.06185 5.07732 5.36033 5.37085 5.39118 5.42244 5.44579 5.45199 5.46914 5.47933 5.50532 5.65029 5.65825 5.66778 5.67285 5.67872 5.68827 5.71293 5.74499 5.76124 49.87216 49.87692 49.89650 49.91392 49.91824 49.92984 49.93958 49.95198 49.97756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.750837 0.381638 0.382998 0.402768 0.322694 0.412363 -0.752994 0.386701 -0.745258 0.344569 0.387418 0.396446 -0.749710 0.403075 -0.717270 0.306695 -0.815166 0.410080 -0.744086 0.419967 0.336862 -0.778131 0.345660 0.422161 -0.743030 0.316111 0.418277 -0.00000 3.3233 -1.6000 -1.1520 3.8641 -83.1457 -59.2452 -43.8267 6.5419 3.8029 3.2309 -21.0732 2.8274 18.2458 6.5419 3.8029 3.2309 82.9584 -19.8615 -15.3898 -25.7846 -11.2017 29.0931 20.3885 -0.3742 -13.0952 7.1933 -1516.2367 -789.5368 -359.8411 62.7268 126.3401 59.1917 43.8186 24.4160 4.2915 -447.9040 -395.9816 -208.1976 -6.5818 -66.0571 10.4883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF129 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3276239 RMSD=5.558e-10 PG=C01 [X(H18O9)] 0 2.262058725 -0.6071102472 0.9199010646 0 1.6605289477 -1.1694354926 0.3876753609 0 1.9169549818 -0.6952987232 1.8328505593 0 -2.3468727232 0.8931157053 -0.5020718095 0 1.0724662892 -1.6936291875 3.8257609473 0 -1.4260373241 -0.2336056512 -2.1566522235 0 -1.2326029933 -1.1270398946 1.6645884556 0 -1.333305914 -0.1859799459 1.415750374 0 -1.3264999712 1.5515645479 0.8089920473 0 -1.6089602683 2.2740074003 1.3828285575 0 -0.7454577474 -1.5216946785 0.9123803373 0 -0.3821448971 1.724338456 0.5867499896 0 0.9138129221 -0.8546108054 3.3764196524 0 0.095558311 -0.9968970643 2.8451177636 0 -2.8295910988 0.455086272 -1.2353952217 0 -3.2747022013 -0.2946741192 -0.8211566272 0 -0.6242436618 -0.6140822006 -2.5762802967 0 0.0022140056 0.1383666026 -2.6502867564 0 1.3047674398 1.7822903046 0.0893902794 0 1.715291737 0.9453534766 0.430037886 0 1.8274462506 2.5074877547 0.4539043654 0 0.3302850071 -2.0452403656 -0.4840695673 0 0.4355459016 -2.9714547745 -0.7329916007 0 0.0017956343 -1.573237061 -1.2914988399 0 1.150713335 1.533580158 -2.6503050772 0 2.0110398039 1.2486770638 -2.9817717727 0 1.277037371 1.6604086488 -1.6837915462 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2621,-.6071,.9199;1.6605,-1.1694,.3877;1.917,-.6953,1.8329;-2.3469,.8931,-.5021;1.0725,-1.6936,3.8258;-1.426,-.2336,-2.1567;-1.2326,-1.127,1.6646;-1.3333,-.186,1.4158;-1.3265,1.5516,.809;-1.609,2.274,1.3828;-.7455,-1.5217,.9124;-.3821,1.7243,.5867;.9138,-.8546,3.3764;.0956,-.9969,2.8451;-2.8296,.4551,-1.2354;-3.2747,-.2947,-.8212;-.6242,-.6141,-2.5763;.0022,.1384,-2.6503;1.3048,1.7823,.0894;1.7153,.9454,.43;1.8274,2.5075,.4539;.3303,-2.0452,-.4841;.4355,-2.9715,-.733;.0018,-1.5732,-1.2915;1.1507,1.5336,-2.6503;2.011,1.2487,-2.9818;1.277,1.6604,-1.6838; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF129 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 567 A 513 A 513 720 567 45 45 601.5087328171 27 27 27 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) -0.0250405345 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980465 0.000000 0.979975 1.542430 0.000000 5.051231 4.594022 5.114211 0.000000 3.322601 3.527184 2.383593 6.092066 0.000000 4.817337 4.108074 5.225408 2.203424 6.645559 0.000000 3.610754 3.162676 3.183462 3.164971 3.210146 3.929061 0.000000 3.653747 3.314690 3.316259 2.422768 3.724097 3.573923 0.978599 0.000000 4.189264 4.062473 4.076356 1.787066 5.038573 3.462916 2.813500 1.840452 0.000000 4.847673 4.851514 4.631563 2.450352 5.375882 4.341602 3.433388 2.475602 0.964881 0.000000 3.143513 2.487604 2.935752 3.224363 3.438342 3.397252 0.979224 1.543723 3.129412 3.921009 0.000000 3.540968 3.547686 3.562762 2.395124 4.928447 3.528387 3.164707 2.289381 0.985418 1.562355 3.282493 0.000000 2.813096 3.096658 1.847777 5.359973 0.964899 6.039489 2.758928 3.056278 4.171375 4.486317 3.044613 4.014068 0.000000 2.924400 2.918549 2.105500 4.554261 1.549660 5.283519 1.781740 2.177689 3.558471 3.967681 2.172141 3.568410 0.985935 0.000000 5.630139 5.043273 5.767774 0.981147 6.742279 1.814655 3.669251 3.111014 2.764248 3.413724 3.586672 3.304725 6.082534 5.226408 0.000000 5.812454 5.155869 5.844447 1.540626 6.515274 2.281412 3.322940 2.963880 3.140298 3.772316 3.302697 3.798092 5.956243 5.029249 0.965328 0.000000 4.533660 3.783337 5.089668 3.088922 6.710468 0.981694 4.314881 4.077052 4.079615 4.998527 3.606828 3.941013 6.152894 5.482355 2.793681 3.194904 0.000000 4.290556 3.699942 4.945680 3.271495 6.814752 1.556258 4.663065 4.292024 3.966008 4.839717 4.000927 3.625113 6.175614 5.612219 3.181407 3.777753 0.981889 0.000000 2.704698 2.988014 3.090773 3.804594 5.108468 4.070115 4.169376 3.548626 2.737632 3.225613 3.974551 1.759659 4.232098 4.096352 4.539763 5.110227 4.070563 3.450357 0.000000 1.717284 2.115922 2.168015 4.168062 4.348378 4.236609 3.809070 3.397866 3.124675 3.704562 3.517708 2.242904 3.544489 3.496925 4.865181 5.291805 4.116214 3.615835 0.992489 0.000000 3.179113 3.681306 3.488172 4.576574 5.439558 4.991368 4.903004 4.262660 3.314703 3.567394 4.802535 2.348034 4.547475 4.582363 5.362283 5.959011 4.993696 4.310477 0.965389 1.566337 0.000000 2.787670 1.815633 3.115764 3.975102 4.387380 3.027246 2.811128 3.135873 4.165807 5.089389 1.838857 3.982956 4.081848 3.498229 4.098895 4.021696 2.708631 3.093262 3.991048 3.420159 4.883505 0.000000 3.414429 2.450255 3.736175 4.767608 4.777105 3.603903 3.454414 3.937613 5.093155 6.014281 2.490747 4.945787 4.647260 4.100895 4.759697 4.575901 3.174598 3.678965 4.902035 4.281562 5.776238 0.964839 0.000000 3.306430 2.394593 3.768311 3.496045 5.229453 2.140516 3.234391 3.322074 3.992595 4.954579 2.327687 3.814346 4.810162 4.177626 3.483388 3.548434 1.721211 2.185381 3.855406 3.499008 4.799140 0.991279 1.566870 0.000000 4.308598 4.098235 5.064949 4.154300 7.236051 3.163271 5.601554 5.065575 4.254838 4.942691 5.061906 3.586721 6.486986 6.141363 4.359810 5.125680 2.787186 1.807117 2.755271 3.186420 3.323038 4.263055 4.948019 3.580318 0.000000 4.327818 4.162127 5.193119 5.026603 7.475332 3.832947 6.144421 5.707985 5.059724 5.762416 5.517034 4.322954 6.786334 6.531793 5.206854 5.915172 3.252540 2.319063 3.196185 3.438011 3.663630 4.462437 5.034750 3.854515 0.964988 0.000000 3.590421 3.527897 4.280844 3.888178 6.453417 3.334292 5.027903 4.453112 3.606137 4.255543 4.577814 2.812887 5.662419 5.382210 4.303285 5.028401 3.095919 2.208144 1.777582 2.274125 2.364368 4.008430 4.802737 3.498085 0.982950 1.546944 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6179,-1.8245,.5985;1.1404,-1.2259,1.2108;2.39,-1.2948,.3093;-1.3533,1.9325,-1.0053;4.2935,.1364,.4091;-2.2878,.9912,.7542;1.5339,1.7713,.2812;.9964,1.5985,-.518;-.0802,1.0668,-1.9128;.1539,1.2808,-2.8241;1.0918,1.2507,.983;-.0865,.0834,-1.8497;3.5876,.0029,-.235;2.9274,.71,-.0448;-2.0211,2.3491,-.4197;-1.5336,3.0297,.061;-2.3462,.2335,1.3756;-2.4748,-.5531,.8021;-.1143,-1.6346,-1.4701;.5579,-1.7629,-.7512;.1398,-2.2292,-2.1869;.2535,.0724,2.1187;.3316,.1389,3.0781;-.7151,.1153,1.9124;-2.591,-1.9719,-.311;-2.582,-2.7902,.2005;-1.71,-1.9306,-.7449; 0.8384780 0.5920321 0.5211670 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= 513 RedAO= T EigKep= 1.29D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334739994968 -688.351660171025 -0.016920176057 -688.351733273679 -0.000073102654 -688.351746768457 -0.000013494778 -688.351754245230 -0.000007476773 -688.351754302032 -0.000000056802 -688.351754314050 -0.000000012019 -688.351754314338 -0.000000000288 -688.351754314 8 6.859023989479e+02 -2.830590174386e+03 8.548418120613e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT889.200S Sat Oct 1 09:47:09 2022 -19.13073 -19.13020 -19.12608 -19.12315 -19.12241 -19.12070 -19.11455 -19.11332 -19.11137 -1.02864 -1.01816 -1.01758 -1.01375 -1.00807 -1.00587 -0.99621 -0.99277 -0.98915 -0.54419 -0.53639 -0.53381 -0.53075 -0.53021 -0.52915 -0.52282 -0.52152 -0.51865 -0.43797 -0.43220 -0.42539 -0.40344 -0.39900 -0.39508 -0.38748 -0.38390 -0.36909 -0.33253 -0.32786 -0.32704 -0.32415 -0.32183 -0.32014 -0.31893 -0.31521 -0.31310 0.00236 0.04034 0.04241 0.04556 0.06959 0.07854 0.09307 0.09742 0.10460 0.12219 0.12698 0.12932 0.13524 0.14002 0.14440 0.14646 0.15132 0.16822 0.17290 0.17653 0.18337 0.18705 0.19390 0.19676 0.21059 0.21516 0.21954 0.22104 0.22840 0.23649 0.24188 0.24887 0.25143 0.26534 0.26782 0.27438 0.27522 0.28050 0.28243 0.28688 0.29118 0.29625 0.30444 0.30657 0.31549 0.32653 0.35728 0.36714 0.38512 0.41735 0.42395 0.43565 0.45181 0.47858 0.48846 0.49639 0.50007 0.50913 0.51928 0.52330 0.53007 0.54397 0.54655 0.55090 0.55798 0.56587 0.57627 0.58502 0.58983 0.60318 0.60590 0.61336 0.62046 0.63841 0.64023 0.65607 0.66504 0.67183 0.68881 0.69693 0.70155 0.71071 0.72906 0.73044 0.75466 0.77498 0.77925 0.78965 0.80754 0.81657 0.82038 0.83622 0.84223 0.85553 0.86057 0.86267 0.87677 0.88279 0.88659 0.89101 0.90231 0.91346 0.91525 0.91994 0.92400 0.92884 0.93887 0.94270 0.96181 0.96500 0.97696 0.98060 0.98874 0.99963 1.00686 1.01147 1.01901 1.02372 1.03597 1.04115 1.04889 1.05750 1.06331 1.07333 1.07505 1.07932 1.07983 1.08939 1.09250 1.10979 1.11581 1.12406 1.13170 1.13664 1.15041 1.15639 1.16044 1.16939 1.18316 1.19332 1.20445 1.21165 1.22836 1.24161 1.25505 1.26044 1.26713 1.29660 1.30706 1.32118 1.32458 1.33249 1.34113 1.35092 1.35946 1.37905 1.39631 1.40901 1.41516 1.42117 1.43157 1.44805 1.45950 1.47174 1.47874 1.50027 1.51056 1.54260 1.54872 1.55730 1.56535 1.57041 1.57561 1.60321 1.60736 1.62073 1.62898 1.63721 1.65054 1.68067 1.70703 1.72404 1.73805 1.77425 1.79282 1.81762 1.83832 1.85400 1.87235 1.89689 1.91513 1.96917 2.01938 2.06125 2.08117 2.10615 2.13312 2.18045 2.22519 2.22977 2.24439 2.27050 2.29090 2.29720 2.31275 2.33993 2.37450 2.67308 2.72093 2.72713 2.72950 2.73675 2.74774 2.76325 2.77006 2.79764 2.81554 2.82719 2.85784 2.87227 2.90043 2.91832 2.92124 2.97597 3.00523 3.09203 3.11231 3.13683 3.14566 3.15940 3.16625 3.18453 3.20595 3.22079 3.22871 3.24135 3.25716 3.27549 3.29006 3.30158 3.31376 3.33287 3.35321 3.35709 3.36520 3.37376 3.38128 3.38795 3.39593 3.41031 3.42095 3.42938 3.44529 3.44663 3.46934 3.48313 3.49462 3.50134 3.50442 3.52116 3.52623 3.53214 3.53929 3.54910 3.56664 3.56742 3.58874 3.62114 3.63329 3.65541 3.79761 3.81372 3.82447 3.83103 3.85204 3.89366 3.94500 3.95379 3.98233 4.01646 4.02247 4.04005 4.04335 4.06776 4.07821 4.12790 4.12932 4.15450 4.16187 4.16360 4.18540 4.19203 4.20386 4.22588 4.24065 4.25729 4.27453 4.31109 4.32052 4.32612 4.34856 4.35530 4.38090 4.40581 4.41780 4.44712 4.63867 4.64256 4.64710 4.64951 4.65450 4.66655 4.72887 4.75281 4.77846 4.83167 4.84250 4.85776 4.87413 4.87639 4.89227 4.89504 4.90251 4.94200 5.02243 5.02456 5.03209 5.03920 5.04885 5.06466 5.14260 5.14528 5.15774 5.16838 5.19182 5.19924 5.20648 5.21364 5.22492 5.25673 5.27397 5.27643 5.29206 5.29312 5.30231 5.32027 5.32385 5.32688 5.33276 5.34832 5.36440 5.36792 5.37234 5.37753 5.38502 5.39974 5.40856 5.41450 5.42935 5.43550 5.44395 5.45060 5.47360 5.47974 5.48949 5.50393 5.53989 5.56203 5.57064 5.57331 5.58006 5.58257 5.58807 5.59751 5.60453 5.61529 5.62098 5.62465 5.63275 5.64562 5.67512 5.69840 5.71173 5.72288 5.73523 5.74646 5.76330 5.78190 5.80550 5.83707 5.85661 5.89842 5.92335 5.94446 5.94788 5.99440 6.92945 6.94236 6.95416 6.95554 6.96386 6.97985 6.99176 7.00035 7.00234 7.01027 7.02600 7.05285 7.06242 7.07623 7.10003 7.10823 7.11705 7.17106 14.35163 14.37072 14.37669 14.37853 14.38286 14.38852 14.39214 14.39403 14.39744 14.40488 14.40688 14.41456 14.41691 14.42359 14.43137 14.43385 14.44249 14.44840 14.45449 14.46209 14.47195 14.47824 14.48002 14.48641 14.48684 14.50167 14.52262 14.67052 14.67497 14.67876 14.67936 14.68179 14.68558 14.69586 14.70161 14.71920 15.04544 15.05756 15.06591 15.06791 15.06954 15.07462 15.08040 15.08356 15.08947 50.00608 50.00926 50.01783 50.02937 50.04114 50.05370 50.06336 50.09144 50.10628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.841071 0.425436 0.411448 0.452517 0.291613 0.461802 -0.828767 0.416986 -0.744683 0.297266 0.414428 0.453274 -0.794004 0.486341 -0.754517 0.287350 -0.906953 0.458513 -0.790946 0.504507 0.301086 -0.775326 0.305590 0.482705 -0.803480 0.295334 0.493549 -0.00000 3.1333 -1.5769 -1.1844 3.7023 -81.5952 -58.7491 -43.5394 6.1631 3.5199 3.1848 -20.3006 2.5455 17.7552 6.1631 3.5199 3.1848 79.3573 -19.2599 -14.8361 -24.8164 -11.1762 27.8524 19.6468 -0.2883 -12.6024 7.2079 -1496.1214 -785.7851 -358.6820 58.1519 121.1275 56.2913 42.4940 22.5107 4.3980 -441.5092 -391.1865 -207.4497 -5.9553 -64.5131 10.1827 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 01-Oct-2022 0 Single Point 9Agua-solo CONF129 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3517543 RMSD=6.866e-09 Dipole=0.8443174,0.2050409,1.1691022 Quadrupole=-1.8090979,13.1475321,-11.3384341,2.0037593,-7.4900349,4.8792986 PG=C01 [X(H18O9)] 0 2.262058725 -0.6071102472 0.9199010646 0 1.6605289477 -1.1694354926 0.3876753609 0 1.9169549818 -0.6952987232 1.8328505593 0 -2.3468727232 0.8931157053 -0.5020718095 0 1.0724662892 -1.6936291875 3.8257609473 0 -1.4260373241 -0.2336056512 -2.1566522235 0 -1.2326029933 -1.1270398946 1.6645884556 0 -1.333305914 -0.1859799459 1.415750374 0 -1.3264999712 1.5515645479 0.8089920473 0 -1.6089602683 2.2740074003 1.3828285575 0 -0.7454577474 -1.5216946785 0.9123803373 0 -0.3821448971 1.724338456 0.5867499896 0 0.9138129221 -0.8546108054 3.3764196524 0 0.095558311 -0.9968970643 2.8451177636 0 -2.8295910988 0.455086272 -1.2353952217 0 -3.2747022013 -0.2946741192 -0.8211566272 0 -0.6242436618 -0.6140822006 -2.5762802967 0 0.0022140056 0.1383666026 -2.6502867564 0 1.3047674398 1.7822903046 0.0893902794 0 1.715291737 0.9453534766 0.430037886 0 1.8274462506 2.5074877547 0.4539043654 0 0.3302850071 -2.0452403656 -0.4840695673 0 0.4355459016 -2.9714547745 -0.7329916007 0 0.0017956343 -1.573237061 -1.2914988399 0 1.150713335 1.533580158 -2.6503050772 0 2.0110398039 1.2486770638 -2.9817717727 0 1.277037371 1.6604086488 -1.6837915462