Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF41 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1393,2.5093,-.6315;-.4659,2.2915,.0555;-.6253,2.6917,-1.4235;2.8981,-.2124,-.7291;-1.9124,-.0569,-.865;-2.8026,-.1352,-1.2221;1.1359,-2.1994,1.3417;1.6559,-2.143,2.149;-1.7128,.9109,-.8377;1.5416,-1.5404,.7435;2.0036,-.2013,-.3758;1.4091,-.457,-1.1229;.236,-1.0156,-2.2365;-.5903,-.7016,-1.8071;.2518,-1.9622,-2.0607;-1.0698,-.5314,1.8353;-1.4731,-.4534,.9545;-.3467,-1.1766,1.7101;.6237,1.6423,1.2466;1.2212,1.1322,.6704;.0195,.9532,1.5906; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071448/Gau-23886.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071448/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF41 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 4 5 5 5 5 7 7 7 10 11 11 12 13 13 16 16 16 19 19 2 3 9 19 11 6 9 14 17 8 10 18 11 12 20 13 14 15 17 18 21 20 21 0.9863 0.9616 1.7106 1.74 0.9618 0.9624 0.9886 1.7467 1.9133 0.9619 0.9781 1.8384 1.8054 0.9884 1.8668 1.7112 0.9827 0.9629 0.9719 0.9772 1.8575 0.9743 0.9789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 9 9 14 8 8 10 4 4 4 10 10 12 12 12 14 17 17 18 2 2 20 11 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 20 3 9 9 9 14 17 14 17 17 10 18 18 10 12 20 12 20 20 14 15 15 18 21 21 20 21 21 19 104.5186 96.1167 104.9005 106.0651 118.0346 123.2561 102.9101 97.4831 105.2243 104.4471 103.602 94.7178 117.2048 106.1907 127.1497 97.0515 94.3063 110.8707 100.8212 101.007 104.3688 104.1198 93.4278 94.4094 100.0563 96.7053 102.5809 164.2507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 7 11 5 5 7 16 1 1 7 11 5 5 7 16 2 9 10 12 14 17 18 21 2 9 10 12 14 17 18 21 19 5 11 13 13 16 16 19 19 5 11 13 13 16 16 19 5 4 5 1 7 4 13 9 5 4 5 1 7 4 13 9 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.6653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8414 170.4715 179.0548 174.1852 168.7812 174.9497 170.5611 180.5022 174.8095 177.1547 188.6342 185.6749 173.114 186.675 190.3111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 3 3 3 3 3 9 9 6 6 9 9 17 17 6 6 9 9 14 14 8 8 8 18 18 18 8 8 10 10 4 4 10 10 20 20 4 10 12 17 17 18 18 2 21 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 19 19 5 5 5 5 5 5 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 20 20 20 19 19 19 19 20 20 6 14 17 6 14 17 20 21 20 21 12 15 12 15 12 15 18 21 18 21 18 21 4 12 20 4 12 20 17 21 17 21 14 15 14 15 14 15 19 19 19 2 20 2 20 11 11 157.4045 -76.4054 29.6418 -96.7709 29.4192 135.4664 -36.6786 -140.073 68.9196 -34.4749 176.2797 -80.6332 59.4576 162.5446 -41.1053 61.9818 126.1144 -140.3823 -119.791 -26.2878 -15.4537 78.0495 64.5941 177.0043 -71.8044 168.445 -79.1449 32.0465 168.3939 74.9983 62.994 -30.4016 -164.7687 88.9907 75.0569 -31.1837 -20.2274 -126.468 -169.1311 -39.9149 59.319 24.2907 -76.1025 128.4166 28.0235 -85.132 14.1375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 393.4133759319 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 22 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00175 0.00305 0.00376 0.00494 0.00516 0.00528 0.00770 0.00978 0.01052 0.01168 0.01294 0.01535 0.02356 0.02957 0.03413 0.03694 0.04017 0.04381 0.04627 0.04799 0.04968 0.05199 0.05348 0.05566 0.05840 0.05904 0.05978 0.06227 0.06351 0.06397 0.06496 0.06845 0.06979 0.07291 0.07406 0.07802 0.08050 0.08558 0.09584 0.09838 0.10560 0.14625 0.44887 0.46856 0.47100 0.48449 0.48647 0.49051 0.50157 0.51481 0.53070 0.54907 0.54995 0.55091 0.55142 0.63313 -7.51760145e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 1.86441 1.82369 3.33978 3.35781 1.82350 1.82376 1.86454 3.37116 3.52313 1.82383 1.85478 3.48434 3.41332 1.86631 3.49421 3.30573 1.85825 1.82415 1.84658 1.85158 3.54975 1.84838 1.85201 1.83747 1.66267 1.92356 1.85462 2.05775 2.15465 1.77354 1.75112 1.81153 1.83302 1.88926 1.69400 2.11217 1.85736 2.21015 1.76589 1.58283 1.88015 1.80698 1.89328 1.83708 1.83218 1.62010 1.60853 1.79030 1.69395 1.79709 2.90494 2.97356 2.95660 2.94518 3.07442 3.08822 2.99406 3.07722 2.98328 3.21090 3.02835 3.12841 3.26691 3.29087 2.99752 3.29125 3.33373 2.81667 -1.27256 0.55337 -1.60358 0.59037 2.41630 -0.73461 -2.55184 1.20609 -0.61115 -3.11309 -1.13563 1.16125 3.13872 -0.63272 1.34474 2.17176 -2.52383 -2.07981 -0.49221 -0.27214 1.31546 1.05765 3.09691 -1.30585 2.97254 -1.27138 0.60904 2.93589 1.33116 1.06396 -0.54077 -2.90393 1.45508 1.15215 -0.77202 -0.46479 -2.38896 -3.04767 -0.76779 1.01190 0.46286 -1.33520 2.29508 0.49703 -1.47582 0.27650 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00009 -0.00009 -0.00162 -0.00045 -0.00005 -0.00007 -0.00003 -0.00530 -0.00106 -0.00006 0.00024 0.00222 -0.00387 0.00004 0.00213 -0.00144 0.00023 -0.00008 0.00002 -0.00019 -0.00213 -0.00007 0.00007 0.00002 0.00159 0.00289 0.00033 0.00372 -0.00140 0.00198 0.00195 -0.00566 -0.00001 -0.00495 -0.00307 -0.00700 -0.00024 0.00325 0.00056 0.00006 0.00334 -0.00013 0.00313 -0.00008 0.00050 -0.00029 0.00047 -0.00481 0.00386 -0.00024 -0.00288 -0.00165 -0.00057 0.00067 0.00102 -0.00100 0.00443 0.00310 -0.00164 -0.00264 0.00097 0.00046 0.00107 -0.00056 -0.00102 0.00288 0.00026 -0.00944 -0.00402 -0.00929 -0.00845 -0.00303 -0.00829 0.00292 0.00291 0.00608 0.00607 -0.00283 0.00022 -0.00658 -0.00353 -0.00794 -0.00488 0.00415 0.00471 0.00478 0.00534 0.00661 0.00717 0.01364 0.01015 0.01360 0.00704 0.00355 0.00701 -0.00903 -0.00840 -0.00686 -0.00623 -0.00005 -0.00076 0.00819 0.00748 0.00761 0.00691 0.00459 -0.00309 -0.00221 -0.00266 0.00198 -0.00217 0.00247 -0.00393 -0.00123 0.00007 0.00008 0.00165 0.00052 0.00005 0.00006 0.00001 0.00539 0.00098 0.00005 -0.00023 -0.00240 0.00360 -0.00002 -0.00234 0.00118 -0.00024 0.00008 -0.00002 0.00020 0.00131 0.00008 -0.00003 -0.00003 -0.00159 -0.00349 -0.00033 -0.00426 0.00151 -0.00187 -0.00215 0.00617 -0.00002 0.00556 0.00316 0.00741 0.00020 -0.00376 0.00001 -0.00023 -0.00344 -0.00016 -0.00342 0.00003 -0.00051 0.00042 -0.00021 0.00494 -0.00396 0.00018 0.00320 0.00145 0.00037 -0.00066 -0.00088 0.00082 -0.00461 -0.00336 0.00173 0.00273 -0.00082 -0.00057 -0.00102 0.00047 0.00094 -0.00269 -0.00006 0.00991 0.00390 0.00966 0.00882 0.00281 0.00857 -0.00267 -0.00254 -0.00652 -0.00639 0.00317 -0.00041 0.00699 0.00341 0.00843 0.00485 -0.00474 -0.00502 -0.00547 -0.00575 -0.00717 -0.00745 -0.01496 -0.01076 -0.01434 -0.00768 -0.00348 -0.00705 0.00917 0.00838 0.00687 0.00608 0.00047 0.00146 -0.00853 -0.00754 -0.00790 -0.00691 -0.00491 0.00284 0.00249 0.00297 -0.00179 0.00246 -0.00230 0.00411 0.00132 -0.00002 -0.00001 0.00003 0.00007 -0.00001 -0.00001 -0.00002 0.00010 -0.00008 -0.00001 0.00000 -0.00018 -0.00028 0.00002 -0.00020 -0.00026 -0.00001 -0.00000 0.00000 -0.00000 -0.00083 0.00002 0.00004 -0.00000 0.00001 -0.00061 0.00001 -0.00052 0.00010 0.00011 -0.00020 0.00052 -0.00000 0.00061 0.00009 0.00041 -0.00001 -0.00050 0.00056 -0.00016 -0.00009 -0.00027 -0.00029 -0.00006 -0.00001 0.00013 0.00026 0.00013 -0.00009 -0.00007 0.00034 -0.00020 -0.00020 0.00000 0.00014 -0.00017 -0.00017 -0.00026 0.00009 0.00009 0.00016 -0.00010 0.00004 -0.00011 -0.00009 0.00018 0.00020 0.00047 -0.00013 0.00037 0.00037 -0.00022 0.00028 0.00026 0.00036 -0.00043 -0.00033 0.00032 -0.00020 0.00041 -0.00011 0.00048 -0.00004 -0.00060 -0.00032 -0.00070 -0.00042 -0.00056 -0.00028 -0.00132 -0.00062 -0.00073 -0.00064 0.00007 -0.00004 0.00013 -0.00004 0.00002 -0.00015 0.00042 0.00071 -0.00033 -0.00005 -0.00030 -0.00002 -0.00033 -0.00025 0.00028 0.00031 0.00019 0.00030 0.00018 0.00017 0.00009 1.86439 1.82368 3.33981 3.35788 1.82349 1.82375 1.86452 3.37126 3.52306 1.82383 1.85479 3.48416 3.41304 1.86633 3.49401 3.30547 1.85824 1.82415 1.84659 1.85157 3.54892 1.84840 1.85204 1.83747 1.66268 1.92295 1.85463 2.05723 2.15475 1.77365 1.75092 1.81205 1.83302 1.88987 1.69409 2.11257 1.85734 2.20965 1.76645 1.58267 1.88006 1.80671 1.89299 1.83702 1.83218 1.62023 1.60879 1.79044 1.69386 1.79702 2.90528 2.97336 2.95639 2.94518 3.07455 3.08805 2.99389 3.07695 2.98337 3.21099 3.02851 3.12831 3.26694 3.29077 2.99743 3.29143 3.33393 2.81714 -1.27269 0.55374 -1.60321 0.59015 2.41658 -0.73435 -2.55148 1.20565 -0.61148 -3.11277 -1.13583 1.16166 3.13861 -0.63224 1.34470 2.17116 -2.52415 -2.08050 -0.49263 -0.27270 1.31518 1.05633 3.09629 -1.30658 2.97191 -1.27132 0.60900 2.93602 1.33112 1.06398 -0.54092 -2.90351 1.45579 1.15182 -0.77207 -0.46509 -2.38898 -3.04801 -0.76804 1.01218 0.46317 -1.33501 2.29538 0.49720 -1.47565 0.27659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.000966 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.700975e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 4 5 5 5 5 7 7 7 10 11 11 12 13 13 16 16 16 19 19 2 3 9 19 11 6 9 14 17 8 10 18 11 12 20 13 14 15 17 18 21 20 21 0.9866 0.9651 1.7673 1.7769 0.965 0.9651 0.9867 1.7839 1.8644 0.9651 0.9815 1.8438 1.8062 0.9876 1.8491 1.7493 0.9833 0.9653 0.9772 0.9798 1.8784 0.9781 0.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 6 9 9 14 8 8 10 4 4 4 10 10 12 12 12 14 17 17 18 2 2 20 11 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 20 3 9 9 9 14 17 14 17 17 10 18 18 10 12 20 12 20 20 14 15 15 18 21 21 20 21 21 19 105.2795 95.264 110.2117 106.262 117.9003 123.4524 101.6165 100.3318 103.793 105.0246 108.2465 97.059 121.0182 106.4186 126.6324 101.178 90.6894 107.7247 103.5321 108.4769 105.2568 104.9763 92.8247 92.1619 102.5767 97.0564 102.9658 166.4409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 7 11 5 5 7 16 1 1 7 11 5 5 7 2 9 10 12 14 17 18 21 2 9 10 12 14 17 18 19 5 11 13 13 16 16 19 19 5 11 13 13 16 16 5 4 5 1 7 4 13 9 5 4 5 1 7 4 13 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.3726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.4005 168.7465 176.1512 176.9421 171.5469 176.3115 170.9291 183.9709 173.5116 179.2446 187.18 188.5532 171.745 188.5748 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 2 2 2 3 3 3 3 3 9 9 6 6 9 9 17 17 6 6 9 9 14 14 8 8 8 18 18 18 8 8 10 10 4 4 10 10 20 20 4 10 12 17 17 18 18 2 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 19 5 5 5 5 5 5 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 20 20 20 19 19 19 19 20 6 14 17 6 14 17 20 21 20 21 12 15 12 15 12 15 18 21 18 21 18 21 4 12 20 4 12 20 17 21 17 21 14 15 14 15 14 15 19 19 19 2 20 2 20 11 161.3833 -72.9125 31.7057 -91.8783 33.8258 138.444 -42.0898 -146.2097 69.1036 -35.0162 -178.367 -65.0666 66.5348 179.8352 -36.2523 77.0481 124.4328 -144.6046 -119.1642 -28.2015 -15.5923 75.3703 60.599 177.44 -74.8196 170.3142 -72.8448 34.8956 168.2139 76.2696 60.9603 -30.984 -166.3831 83.37 66.0133 -44.2336 -26.6306 -136.8775 -174.6187 -43.9911 57.9777 26.52 -76.5011 131.4985 28.4775 -84.558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187086795 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1393,2.5093,-.6315;-.4659,2.2915,.0555;-.6253,2.6917,-1.4235;2.8982,-.2124,-.7291;-1.9124,-.0569,-.865;-2.8026,-.1352,-1.2221;1.1359,-2.1994,1.3417;1.6559,-2.143,2.149;-1.7128,.9109,-.8377;1.5416,-1.5404,.7435;2.0036,-.2013,-.3758;1.4091,-.457,-1.1229;.236,-1.0156,-2.2364;-.5903,-.7016,-1.8071;.2518,-1.9622,-2.0607;-1.0698,-.5314,1.8353;-1.4731,-.4534,.9545;-.3467,-1.1767,1.7101;.6237,1.6423,1.2466;1.2213,1.1322,.6704;.0195,.9532,1.5906; 0.000000 0.986292 0.000000 0.961628 1.540468 0.000000 4.870135 4.266469 4.618549 0.000000 2.690255 2.907701 3.085956 4.814975 0.000000 3.179435 3.602976 3.573857 5.722558 0.962360 0.000000 5.589375 4.938455 5.888161 3.367742 4.330305 5.132766 0.000000 6.098159 5.343199 6.429659 3.681501 5.115518 5.939154 0.961945 0.000000 1.710598 2.063604 2.167222 4.747032 0.988565 1.558825 4.747439 5.440059 0.000000 5.047532 4.380328 5.225132 2.402598 4.088769 4.970930 0.978063 1.533427 4.370341 0.000000 4.158204 3.535427 4.047036 0.961817 3.949106 4.880631 2.773996 3.203985 3.906665 1.805442 0.000000 3.941381 3.529708 3.760775 1.559548 3.355403 4.225127 3.030573 3.688930 3.420305 2.162106 0.988404 0.000000 4.110035 4.084516 3.891902 3.162911 2.723195 3.322265 3.874785 4.745402 3.076692 3.295472 2.692478 1.711186 0.000000 3.463125 3.527558 3.415081 3.683800 1.746748 2.357418 3.890681 4.772108 2.190888 3.428392 3.004518 2.127293 0.982739 0.000000 4.896133 4.805010 4.778500 3.440633 3.121508 3.656607 3.523385 4.441371 3.689224 3.115342 3.001423 2.117657 0.962879 1.537064 0.000000 3.916131 3.391407 4.605014 4.735238 2.868276 3.536605 2.808996 3.181931 3.104639 3.004836 3.800524 3.860186 4.303363 3.677751 4.355799 0.000000 3.377028 3.058973 4.033016 4.690460 1.913304 2.570278 3.163069 3.751282 2.265094 3.211583 3.731084 3.552787 3.663237 2.909829 3.787265 0.971935 0.000000 4.438175 3.844512 4.986096 4.172318 3.215040 3.964087 1.838360 2.266424 3.565850 2.152196 3.290325 3.409705 3.992577 3.557437 3.898004 0.977165 1.537169 0.000000 2.717893 1.739971 3.129010 3.537869 3.711830 4.581851 3.876803 4.025902 3.215278 3.350366 2.816961 3.261605 4.398434 4.036369 4.906011 2.817714 2.978890 3.017086 0.000000 3.027104 2.137468 3.197848 2.564897 3.686607 4.623772 3.399601 3.619654 3.306304 2.692721 1.866807 2.403460 3.746136 3.575231 4.239602 3.061626 3.139173 2.978279 0.974289 0.000000 2.949942 2.093687 3.538828 3.876364 3.283681 4.130415 3.353587 3.546190 2.983150 3.041694 3.022638 3.358915 4.309220 3.828093 4.678208 1.857547 2.147331 2.164356 0.978912 1.524137 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.735,-.3884,-.5979;1.9535,-.9138,-.8912;2.8275,.2986,-1.2643;-1.6186,.8974,-2.3617;1.3656,.7576,1.4143;1.9472,1.0792,2.1103;-2.7328,-.3502,.5612;-3.2607,-1.0964,.2616;1.9559,.3776,.7183;-2.2873,-.0262,-.247;-1.2008,.5276,-1.5783;-.7964,1.2896,-1.0959;-.1566,2.4798,-.046;.4205,1.9288,.5277;-.9242,2.673,.5023;-.3646,-1.5283,1.5068;.2184,-.7593,1.6233;-1.2258,-1.139,1.2586;.4431,-1.726,-1.1854;-.0967,-.9753,-1.4925;.175,-1.8119,-.2478; 1.3052579 1.0066032 0.8967008 -19.12778 -19.12694 -19.12501 -19.12327 -19.12305 -19.11503 -19.11271 -1.03034 -1.02154 -1.01700 -1.01158 -1.00419 -1.00159 -0.99212 -0.54407 -0.54187 -0.53361 -0.52744 -0.52661 -0.52121 -0.52031 -0.43390 -0.43205 -0.41104 -0.40194 -0.39575 -0.38941 -0.37387 -0.32996 -0.32853 -0.32509 -0.32361 -0.32172 -0.31686 -0.31258 0.00682 0.04433 0.05654 0.05860 0.08304 0.08933 0.10605 0.11353 0.11780 0.14058 0.14526 0.15061 0.15385 0.15617 0.16422 0.17463 0.17859 0.19163 0.20073 0.20721 0.21336 0.21874 0.22587 0.23725 0.24094 0.24833 0.25556 0.26567 0.26850 0.27341 0.27910 0.28150 0.28565 0.29706 0.31618 0.36441 0.38790 0.39082 0.42953 0.46227 0.47088 0.48288 0.51290 0.51635 0.52855 0.54168 0.55808 0.56486 0.57014 0.58372 0.59515 0.62472 0.63410 0.64648 0.65451 0.68196 0.90767 0.94562 0.95034 0.96056 0.97411 0.98595 1.00081 1.01652 1.03188 1.03382 1.04519 1.04992 1.06466 1.07611 1.08887 1.09483 1.10004 1.10451 1.11145 1.12809 1.14353 1.21290 1.23870 1.26231 1.26703 1.26911 1.29530 1.31991 1.32729 1.33938 1.35885 1.37504 1.38250 1.39691 1.42192 1.42725 1.43047 1.45848 1.47060 1.48601 1.51191 1.55146 1.56360 1.58788 1.60110 1.63450 1.64376 1.67418 1.69058 1.69293 1.73787 1.74801 1.78353 1.79367 1.81619 1.84758 2.01266 2.02505 2.03398 2.05665 2.06616 2.23797 2.25360 2.30453 2.30897 2.33921 2.35160 2.38329 2.42261 2.45872 2.57349 2.57993 2.60943 2.63962 2.64657 2.69086 2.69381 2.72530 2.72912 2.75822 2.76492 2.79821 2.82564 2.84193 3.06375 3.07611 3.08974 3.09513 3.10050 3.12003 3.12839 3.13983 3.14579 3.15766 3.17092 3.17281 3.18968 3.20187 3.30520 3.30881 3.31815 3.32932 3.34478 3.35243 3.39311 3.67676 3.68932 3.69783 3.72080 3.74238 3.75315 3.78830 3.89948 3.91476 3.91989 3.92594 3.94000 3.94755 3.96834 5.00585 5.01290 5.02034 5.03545 5.04852 5.05214 5.05819 5.35496 5.39192 5.40782 5.43425 5.44887 5.48142 5.50231 5.66008 5.66525 5.67574 5.67977 5.68280 5.72552 5.75401 49.87988 49.88505 49.90439 49.91428 49.93840 49.94132 49.97894 1-A. -1.7830 5.5426 -1.7726 6.0862 -43.1535 -57.7444 -43.8950 6.9565 9.9484 2.0225 5.1108 -9.4801 4.3693 6.9565 9.9484 2.0225 -24.2643 15.1830 -16.2376 -20.1189 10.5539 -12.0039 9.1928 33.6619 9.3581 1.4983 -842.7968 -661.1701 -365.9686 121.4785 59.3466 -15.3486 23.0966 63.1106 7.1322 -187.2862 -154.6411 -182.1309 -11.0743 14.6524 4.8295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1512,2.5462,-.6419;-.4419,2.2937,-.0043;-.6876,2.8205,-1.4426;2.9657,-.2473,-.7261;-1.9695,-.0612,-.8279;-2.8616,-.1703,-1.1795;1.1751,-2.1537,1.4767;1.6958,-2.107,2.288;-1.7863,.9083,-.8348;1.6086,-1.5255,.8596;2.0742,-.2751,-.3579;1.4702,-.5018,-1.1057;.2254,-.926,-2.2592;-.6087,-.6907,-1.7946;.2047,-1.8871,-2.3473;-1.1141,-.5517,1.8225;-1.4983,-.4781,.9271;-.3757,-1.189,1.7297;.6532,1.5812,1.2;1.2546,1.0419,.6484;.0259,.9172,1.5552; 0.000000 0.986602 0.000000 0.965056 1.551302 0.000000 4.975894 4.311548 4.823991 0.000000 2.739146 2.925350 3.213328 4.939697 0.000000 3.254798 3.647914 3.706813 5.845421 0.965092 0.000000 5.655908 4.958587 6.060904 3.419502 4.424744 5.223480 0.000000 6.192050 5.402795 6.624006 3.762426 5.227657 6.045197 0.965132 0.000000 1.767334 2.101617 2.287645 4.891710 0.986671 1.561483 4.846564 5.564983 0.000000 5.142983 4.420149 5.427767 2.447444 4.218395 5.096851 0.981509 1.544660 4.507818 0.000000 4.294615 3.613124 4.287977 0.964953 4.076503 5.004831 2.775451 3.240284 4.065907 1.806249 0.000000 4.046866 3.561461 3.975808 1.563726 3.478870 4.345129 3.079719 3.760916 3.559028 2.220256 0.987609 0.000000 4.070293 3.987075 3.941685 3.212465 2.759346 3.356643 4.045553 4.922803 3.072578 3.464072 2.730696 1.749320 0.000000 3.478619 3.484239 3.529699 3.756895 1.783943 2.392721 4.003005 4.897379 2.205635 3.557860 3.071601 2.198202 0.983343 0.000000 4.939731 4.836000 4.876052 3.597232 3.220123 3.703210 3.954286 4.874248 3.750439 3.519411 3.170381 2.249942 0.965298 1.548654 0.000000 3.958710 3.447496 4.713206 4.820056 2.827931 3.494460 2.815433 3.245187 3.105616 3.047791 3.872451 3.905828 4.312224 3.654946 4.572791 0.000000 3.424652 3.109036 4.141620 4.765829 1.864361 2.528029 3.202636 3.835047 2.260351 3.279427 3.801938 3.597833 3.650242 2.871270 3.950583 0.977170 0.000000 4.491887 3.891009 5.122126 4.252340 3.217657 3.959889 1.843831 2.333573 3.600690 2.192686 3.345871 3.452346 4.042504 3.566966 4.176877 0.979812 1.552333 0.000000 2.753125 1.776877 3.211992 3.521511 3.699789 4.591658 3.781287 3.984081 3.247261 3.268088 2.809293 3.212853 4.293641 3.965051 4.981319 2.838966 2.990601 3.002105 0.000000 3.116937 2.207012 3.362628 2.545467 3.713609 4.664059 3.302194 3.577496 3.385983 2.600368 1.849057 2.346551 3.658712 3.527326 4.319217 3.086859 3.156919 2.967107 0.978122 0.000000 2.977643 2.132046 3.621905 3.899037 3.258536 4.122934 3.279782 3.531405 2.999407 2.992593 3.045765 3.343561 4.241073 3.769491 4.808867 1.878449 2.159709 2.151153 0.980039 1.532109 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7203,-.4967,-.7608;1.8675,-.8686,-1.0892;2.937,.2194,-1.3704;-1.6903,1.2932,-2.2108;1.4826,.4683,1.4841;2.0858,.6759,2.2084;-2.7713,-.3526,.5849;-3.3688,-1.0238,.2326;2.0459,.1584,.7357;-2.3618,.063,-.2044;-1.3089,.8115,-1.4667;-.8099,1.4746,-.9313;.0987,2.4702,.1837;.5905,1.8157,.7284;-.5209,2.8923,.7918;-.4003,-1.6396,1.3903;.23,-.9108,1.5532;-1.2559,-1.1984,1.2077;.2424,-1.5288,-1.3728;-.2848,-.7255,-1.5559;.027,-1.7246,-.437; 1.2966905 0.9731622 0.8820331 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -7.01498981e-01 2.18061892e+00 -6.97378525e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.002454897 0.000903989 0.000991961 0.001161297 -0.000158388 0.001478838 0.001531148 0.001648043 -0.003630674 0.002985917 0.000182577 -0.000937929 0.001117520 -0.001310308 0.001700507 -0.002534527 -0.000607051 -0.000981584 -0.002626836 -0.001689828 -0.000287836 0.001856060 -0.000643740 0.003176575 -0.000357466 0.000817775 0.000303280 0.001514442 0.002412057 -0.002207951 -0.001366127 0.000751128 0.002295606 0.000005529 0.000166543 -0.000710266 0.001013457 0.001001314 -0.001690631 -0.002044635 0.000696807 0.001032952 0.000191171 -0.003075407 -0.000590360 -0.000770985 0.001307503 0.002721486 -0.002003902 0.000685662 -0.003599390 0.001791879 -0.002088577 -0.000046811 -0.000091815 0.002065204 0.001466667 0.002349213 -0.001900296 -0.001813148 -0.001266443 -0.001165006 0.001328707 0.003630674 0.001679611 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360930136248 -535.360974816027 -0.000044679779 -535.360974731232 0.000000084795 -535.360975411799 -0.000000680567 -535.360975427090 -0.000000015292 -535.360975427926 -0.000000000835 -535.360975428146 -0.000000000221 -535.360975428 7 5.335114428320e+02 -2.046116346309e+03 5.871041144630e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5371.700S Mon Apr 24 17:01:33 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.741938 0.421612 0.314222 0.345398 -0.767895 0.342209 -0.728768 0.314820 0.432936 0.412691 -0.766606 0.413079 -0.698862 0.408672 0.305627 -0.747582 0.358909 0.392223 -0.728634 0.370375 0.347512 -0.00000 -19.13058 -19.12920 -19.12566 -19.12358 -19.12310 -19.11439 -19.11127 -1.02838 -1.02063 -1.01451 -1.01028 -1.00232 -1.00171 -0.98998 -0.54565 -0.54281 -0.53301 -0.52774 -0.52633 -0.52080 -0.51898 -0.43343 -0.42982 -0.40994 -0.39990 -0.39301 -0.38731 -0.37209 -0.33148 -0.32989 -0.32519 -0.32354 -0.32169 -0.31634 -0.31114 0.00666 0.04331 0.05570 0.05787 0.08313 0.08869 0.10559 0.11405 0.11842 0.13876 0.14415 0.15057 0.15244 0.15513 0.16193 0.17151 0.17844 0.18917 0.19897 0.20283 0.21208 0.21298 0.22565 0.23356 0.24020 0.24907 0.25749 0.26525 0.26704 0.26990 0.27622 0.27969 0.28244 0.29032 0.31050 0.36871 0.37966 0.38884 0.42277 0.45642 0.46610 0.47644 0.50441 0.51358 0.52546 0.53827 0.55804 0.56690 0.57151 0.58186 0.58905 0.61989 0.62396 0.64231 0.64641 0.67272 0.91855 0.94316 0.95808 0.96830 0.97985 0.98741 1.01063 1.01875 1.03096 1.04155 1.04562 1.05018 1.05866 1.06797 1.08543 1.08946 1.09531 1.10220 1.10943 1.12704 1.14283 1.20803 1.23182 1.25797 1.27045 1.27969 1.29176 1.31530 1.31690 1.33201 1.34201 1.36407 1.36954 1.39085 1.40582 1.42435 1.42969 1.45396 1.46093 1.48688 1.51387 1.54713 1.55271 1.57392 1.59948 1.61750 1.65027 1.67404 1.68422 1.68933 1.73705 1.74630 1.78181 1.78939 1.81931 1.84898 2.01302 2.02309 2.03317 2.04913 2.05828 2.21652 2.25487 2.28933 2.29591 2.32085 2.34875 2.36853 2.38647 2.43589 2.55263 2.56887 2.57648 2.59663 2.60950 2.67776 2.69031 2.71053 2.72782 2.73620 2.75784 2.77843 2.81362 2.83560 3.06137 3.07542 3.08805 3.09109 3.10088 3.11644 3.12458 3.13629 3.14419 3.15055 3.15713 3.17193 3.18577 3.20004 3.30069 3.31062 3.31419 3.31985 3.32809 3.34292 3.38844 3.68697 3.69287 3.69696 3.71357 3.72658 3.73899 3.79414 3.89463 3.90585 3.90937 3.91900 3.93209 3.94042 3.96210 4.99963 5.00976 5.01543 5.02668 5.04263 5.05001 5.05619 5.33708 5.37603 5.39769 5.43081 5.44221 5.47055 5.48966 5.64622 5.65355 5.66380 5.67225 5.67413 5.72876 5.74408 49.87008 49.87875 49.89820 49.90796 49.93245 49.93354 49.96772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.733796 0.411958 0.314905 0.347641 -0.741649 0.343327 -0.728921 0.316984 0.414250 0.405663 -0.761183 0.416887 -0.712731 0.401595 0.313465 -0.767002 0.374814 0.397269 -0.732334 0.380080 0.338777 -0.00000 -4.82366558e-01 2.56763783e+00 -3.95488594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2261 6.5263 -1.0052 6.7161 -40.9674 -55.3007 -43.6441 4.7755 10.9025 0.9095 5.6700 -8.6633 2.9933 4.7755 10.9025 0.9095 -18.6938 29.6036 -6.1094 -23.5461 9.2232 -11.7695 13.5108 37.5016 6.1191 1.0094 -805.0713 -599.6306 -380.2969 125.9794 71.1303 -37.4743 30.8709 62.9639 -6.8305 -207.9220 -156.3937 -176.1929 -20.1797 15.0344 -3.4332 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3609754 5.693E-9 1.344E-5 9.4208948,-6.4211693,-2.9997254,-0.2547449,6.0103663,-2.2780741 C01 [X(H14O7)] 1.0429584 -1.0083632 -2.2084597 -0.000005933 0.000007402 0.000018915 0.000000612 0.000002302 0.000013318 -0.000004240 -0.000003997 -0.000003935 0.000009192 0.000017808 0.000007534 0.000021684 -0.000017329 0.000004427 -0.000001606 -0.000002644 -0.000010808 -0.000006997 -0.000008413 0.000004396 0.000013905 -0.000009809 -0.000003110 0.000003531 0.000006390 -0.000006755 0.000014359 0.000013377 -0.000008899 -0.000023347 -0.000028673 -0.000002736 0.000007786 0.000014187 -0.000012142 0.000027808 0.000009338 -0.000018384 -0.000037337 0.000017083 0.000016202 -0.000002862 -0.000001589 -0.000003847 0.000002758 0.000009698 -0.000002799 -0.000007570 -0.000005295 -0.000004612 0.000005979 -0.000002870 -0.000008462 0.000012692 0.000022334 -0.000008378 -0.000016346 -0.000002303 0.000012059 -0.000014068 -0.000036996 0.000018019 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1512,2.5462,-.6419;-.4419,2.2937,-.0043;-.6876,2.8205,-1.4426;2.9657,-.2473,-.7261;-1.9695,-.0612,-.8279;-2.8616,-.1703,-1.1795;1.1751,-2.1537,1.4767;1.6958,-2.107,2.288;-1.7863,.9083,-.8348;1.6086,-1.5256,.8596;2.0742,-.2751,-.3579;1.4702,-.5018,-1.1057;.2254,-.926,-2.2592;-.6087,-.6907,-1.7946;.2047,-1.8871,-2.3473;-1.1141,-.5517,1.8225;-1.4983,-.4781,.9271;-.3757,-1.189,1.7297;.6532,1.5812,1.2;1.2546,1.0419,.6484;.0259,.9172,1.5552; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF41 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1512,2.5462,-.6419;-.4419,2.2937,-.0043;-.6876,2.8205,-1.4426;2.9657,-.2473,-.7261;-1.9695,-.0612,-.8279;-2.8616,-.1703,-1.1795;1.1751,-2.1537,1.4767;1.6958,-2.107,2.288;-1.7863,.9083,-.8348;1.6086,-1.5255,.8596;2.0742,-.2751,-.3579;1.4702,-.5018,-1.1057;.2254,-.926,-2.2592;-.6087,-.6907,-1.7946;.2047,-1.8871,-2.3473;-1.1141,-.5517,1.8225;-1.4983,-.4781,.9271;-.3757,-1.189,1.7297;.6532,1.5812,1.2;1.2546,1.0419,.6484;.0259,.9172,1.5552; Optimization 7H2O-solo/ CONF41 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF41/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 4 5 5 5 5 7 7 7 10 11 11 12 13 13 16 16 16 19 19 2 3 9 19 11 6 9 14 17 8 10 18 11 12 20 13 14 15 17 18 21 20 21 0.9866 0.9651 1.7673 1.7769 0.965 0.9651 0.9867 1.7839 1.8644 0.9651 0.9815 1.8438 1.8062 0.9876 1.8491 1.7493 0.9833 0.9653 0.9772 0.9798 1.8784 0.9781 0.98 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 6 9 9 14 8 8 10 4 4 4 10 10 12 12 12 14 17 17 18 2 2 20 11 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 20 3 9 9 9 14 17 14 17 17 10 18 18 10 12 20 12 20 20 14 15 15 18 21 21 20 21 21 19 105.2795 95.264 110.2117 106.262 117.9003 123.4524 101.6165 100.3318 103.793 105.0246 108.2465 97.059 121.0182 106.4186 126.6324 101.178 90.6894 107.7247 103.5321 108.4769 105.2568 104.9763 92.8247 92.1619 102.5767 97.0564 102.9658 166.4409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 7 11 5 5 7 16 1 1 7 11 5 5 7 16 2 9 10 12 14 17 18 21 2 9 10 12 14 17 18 21 19 5 11 13 13 16 16 19 19 5 11 13 13 16 16 19 5 4 5 1 7 4 13 9 5 4 5 1 7 4 13 9 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.3726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.4005 168.7465 176.1512 176.9421 171.5469 176.3115 170.9291 183.9709 173.5116 179.2446 187.18 188.5532 171.745 188.5748 191.0088 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 3 3 3 3 3 9 9 6 6 9 9 17 17 6 6 9 9 14 14 8 8 8 18 18 18 8 8 10 10 4 4 10 10 20 20 4 10 12 17 17 18 18 2 21 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 19 19 5 5 5 5 5 5 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 20 20 20 19 19 19 19 20 20 6 14 17 6 14 17 20 21 20 21 12 15 12 15 12 15 18 21 18 21 18 21 4 12 20 4 12 20 17 21 17 21 14 15 14 15 14 15 19 19 19 2 20 2 20 11 11 161.3833 -72.9125 31.7057 -91.8783 33.8258 138.444 -42.0898 -146.2097 69.1036 -35.0162 -178.367 -65.0666 66.5348 179.8352 -36.2523 77.0481 124.4328 -144.6046 -119.1642 -28.2015 -15.5923 75.3703 60.599 177.44 -74.8196 170.3142 -72.8448 34.8956 168.2139 76.2696 60.9603 -30.984 -166.3831 83.37 66.0133 -44.2336 -26.6306 -136.8775 -174.6187 -43.9911 57.9777 26.52 -76.5011 131.4985 28.4775 -84.558 15.8424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00045 0.00083 0.00097 0.00128 0.00178 0.00234 0.00280 0.00313 0.00356 0.00423 0.00477 0.00560 0.00620 0.00697 0.00818 0.00844 0.00877 0.00925 0.00987 0.01001 0.01140 0.01182 0.01247 0.01276 0.01310 0.01386 0.01459 0.01498 0.01553 0.01622 0.01728 0.01808 0.01900 0.01959 0.02222 0.04266 0.04859 0.05061 0.05235 0.05473 0.05678 0.06369 0.39984 0.41914 0.42297 0.43433 0.44020 0.44209 0.45280 0.46577 0.47090 0.52675 0.52692 0.52703 0.52723 0.52740 Angle between quadratic step and forces= 63.06 degrees. 1 2 3 0.00229185 0.00000346 0.00000000 0.00000276 0.00000130 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 1.86441 1.82369 3.33978 3.35781 1.82350 1.82376 1.86454 3.37116 3.52313 1.82383 1.85478 3.48434 3.41332 1.86631 3.49421 3.30573 1.85825 1.82415 1.84658 1.85158 3.54975 1.84838 1.85201 1.83747 1.66267 1.92356 1.85462 2.05775 2.15465 1.77354 1.75112 1.81153 1.83302 1.88926 1.69400 2.11217 1.85736 2.21015 1.76589 1.58283 1.88015 1.80698 1.89328 1.83708 1.83218 1.62010 1.60853 1.79030 1.69395 1.79709 2.90494 2.97356 2.95660 2.94518 3.07442 3.08822 2.99406 3.07722 2.98328 3.21090 3.02835 3.12841 3.26691 3.29087 2.99752 3.29125 3.33373 2.81667 -1.27256 0.55337 -1.60358 0.59037 2.41630 -0.73461 -2.55184 1.20609 -0.61115 -3.11309 -1.13563 1.16125 3.13872 -0.63272 1.34474 2.17176 -2.52383 -2.07981 -0.49221 -0.27214 1.31546 1.05765 3.09691 -1.30585 2.97254 -1.27138 0.60904 2.93589 1.33116 1.06396 -0.54077 -2.90393 1.45508 1.15215 -0.77202 -0.46479 -2.38896 -3.04767 -0.76779 1.01190 0.46286 -1.33520 2.29508 0.49703 -1.47582 0.27650 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00017 -0.00024 0.00001 0.00003 0.00005 -0.00108 0.00041 0.00000 0.00007 0.00015 -0.00103 -0.00003 -0.00016 0.00051 0.00016 0.00002 0.00001 0.00001 -0.00097 0.00003 0.00009 -0.00002 -0.00037 -0.00201 -0.00013 -0.00235 -0.00028 -0.00094 -0.00061 0.00408 0.00002 0.00269 -0.00005 0.00068 0.00016 -0.00375 0.00374 -0.00067 0.00146 -0.00177 0.00016 -0.00006 -0.00012 0.00023 -0.00025 -0.00100 0.00026 -0.00022 0.00119 -0.00029 0.00007 0.00013 -0.00097 -0.00060 -0.00093 -0.00098 -0.00067 -0.00053 0.00033 -0.00029 0.00086 -0.00015 0.00034 -0.00055 0.00065 0.00018 -0.00324 0.00079 -0.00024 -0.00365 0.00037 0.00074 0.00104 -0.00169 -0.00138 0.00100 0.00025 0.00279 0.00204 0.00283 0.00208 0.00009 -0.00011 -0.00059 -0.00079 -0.00105 -0.00125 -0.00809 -0.00416 -0.00270 -0.00518 -0.00126 0.00021 -0.00055 -0.00081 -0.00106 -0.00131 0.00098 0.00190 -0.00228 -0.00136 -0.00257 -0.00165 0.00165 -0.00051 0.00332 0.00063 0.00170 0.00051 0.00158 -0.00015 -0.00020 0.00003 0.00002 0.00017 -0.00024 0.00001 0.00003 0.00004 -0.00108 0.00041 0.00000 0.00007 0.00015 -0.00103 -0.00003 -0.00016 0.00051 0.00016 0.00002 0.00001 0.00001 -0.00097 0.00003 0.00009 -0.00002 -0.00037 -0.00202 -0.00013 -0.00236 -0.00028 -0.00094 -0.00061 0.00408 0.00002 0.00269 -0.00005 0.00067 0.00016 -0.00375 0.00374 -0.00067 0.00145 -0.00177 0.00016 -0.00006 -0.00012 0.00023 -0.00025 -0.00100 0.00026 -0.00022 0.00119 -0.00029 0.00006 0.00013 -0.00097 -0.00060 -0.00093 -0.00098 -0.00067 -0.00053 0.00033 -0.00029 0.00086 -0.00015 0.00034 -0.00055 0.00065 0.00018 -0.00324 0.00079 -0.00024 -0.00365 0.00037 0.00074 0.00104 -0.00169 -0.00139 0.00100 0.00025 0.00279 0.00204 0.00283 0.00208 0.00009 -0.00011 -0.00059 -0.00079 -0.00105 -0.00125 -0.00809 -0.00416 -0.00270 -0.00519 -0.00126 0.00021 -0.00055 -0.00081 -0.00106 -0.00131 0.00098 0.00190 -0.00228 -0.00136 -0.00257 -0.00165 0.00165 -0.00051 0.00332 0.00063 0.00170 0.00051 0.00158 -0.00015 -0.00020 1.86444 1.82371 3.33995 3.35757 1.82350 1.82379 1.86458 3.37008 3.52354 1.82384 1.85485 3.48448 3.41228 1.86628 3.49405 3.30625 1.85841 1.82417 1.84659 1.85159 3.54879 1.84841 1.85209 1.83745 1.66230 1.92154 1.85449 2.05539 2.15437 1.77260 1.75051 1.81561 1.83305 1.89195 1.69395 2.11284 1.85751 2.20640 1.76962 1.58216 1.88161 1.80521 1.89344 1.83702 1.83206 1.62033 1.60828 1.78930 1.69422 1.79688 2.90613 2.97327 2.95666 2.94532 3.07345 3.08762 2.99313 3.07623 2.98261 3.21036 3.02868 3.12812 3.26776 3.29073 2.99786 3.29070 3.33438 2.81685 -1.27580 0.55416 -1.60382 0.58672 2.41667 -0.73387 -2.55080 1.20439 -0.61253 -3.11209 -1.13537 1.16404 3.14076 -0.62989 1.34682 2.17185 -2.52394 -2.08039 -0.49300 -0.27318 1.31421 1.04956 3.09275 -1.30855 2.96736 -1.27264 0.60925 2.93534 1.33035 1.06290 -0.54209 -2.90295 1.45698 1.14987 -0.77338 -0.46736 -2.39061 -3.04602 -0.76830 1.01522 0.46349 -1.33350 2.29560 0.49861 -1.47597 0.27630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.011480 0.002291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.505819e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.1494580691 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0182397445 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986602 0.000000 0.965056 1.551302 0.000000 4.975894 4.311548 4.823991 0.000000 2.739146 2.925350 3.213328 4.939697 0.000000 3.254798 3.647914 3.706813 5.845421 0.965092 0.000000 5.655908 4.958587 6.060904 3.419502 4.424744 5.223480 0.000000 6.192050 5.402795 6.624006 3.762426 5.227657 6.045197 0.965132 0.000000 1.767334 2.101617 2.287645 4.891710 0.986671 1.561483 4.846564 5.564983 0.000000 5.142983 4.420149 5.427767 2.447444 4.218395 5.096851 0.981509 1.544660 4.507818 0.000000 4.294615 3.613124 4.287977 0.964953 4.076503 5.004831 2.775451 3.240284 4.065907 1.806249 0.000000 4.046866 3.561461 3.975808 1.563726 3.478870 4.345129 3.079719 3.760916 3.559028 2.220256 0.987609 0.000000 4.070293 3.987075 3.941685 3.212465 2.759346 3.356643 4.045553 4.922803 3.072578 3.464072 2.730696 1.749320 0.000000 3.478619 3.484239 3.529699 3.756895 1.783943 2.392721 4.003005 4.897379 2.205635 3.557860 3.071601 2.198202 0.983343 0.000000 4.939731 4.836000 4.876052 3.597232 3.220123 3.703210 3.954286 4.874248 3.750439 3.519411 3.170381 2.249942 0.965298 1.548654 0.000000 3.958710 3.447496 4.713206 4.820056 2.827931 3.494460 2.815433 3.245187 3.105616 3.047791 3.872451 3.905828 4.312224 3.654946 4.572791 0.000000 3.424652 3.109036 4.141620 4.765829 1.864361 2.528029 3.202636 3.835047 2.260351 3.279427 3.801938 3.597833 3.650242 2.871270 3.950583 0.977170 0.000000 4.491887 3.891009 5.122126 4.252340 3.217657 3.959889 1.843831 2.333573 3.600690 2.192686 3.345871 3.452346 4.042504 3.566966 4.176877 0.979812 1.552333 0.000000 2.753125 1.776877 3.211992 3.521511 3.699789 4.591658 3.781287 3.984081 3.247261 3.268088 2.809293 3.212853 4.293641 3.965051 4.981319 2.838966 2.990601 3.002105 0.000000 3.116937 2.207012 3.362628 2.545467 3.713609 4.664059 3.302194 3.577496 3.385983 2.600368 1.849057 2.346551 3.658712 3.527326 4.319217 3.086859 3.156919 2.967107 0.978122 0.000000 2.977643 2.132046 3.621905 3.899037 3.258536 4.122934 3.279782 3.531405 2.999407 2.992593 3.045765 3.343561 4.241073 3.769491 4.808867 1.878449 2.159709 2.151153 0.980039 1.532109 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7203,-.4967,-.7608;1.8675,-.8686,-1.0892;2.937,.2194,-1.3704;-1.6903,1.2932,-2.2108;1.4826,.4683,1.4841;2.0858,.6759,2.2084;-2.7713,-.3526,.5849;-3.3688,-1.0238,.2326;2.0459,.1584,.7357;-2.3618,.063,-.2044;-1.3089,.8115,-1.4667;-.8099,1.4746,-.9313;.0987,2.4702,.1837;.5905,1.8157,.7284;-.5209,2.8923,.7918;-.4003,-1.6396,1.3903;.23,-.9108,1.5532;-1.2559,-1.1984,1.2077;.2424,-1.5288,-1.3728;-.2848,-.7255,-1.5559;.027,-1.7246,-.437; 1.2966905 0.9731622 0.8820331 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360975428146 -535.360975428 1 5.335114648018e+02 -2.046116349351e+03 5.871040955356e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.98D+01 1.19D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.06D+00 1.59D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.05D-02 1.56D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.31D-05 7.27D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.75D-08 2.48D-05. 30 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.12D-11 6.72D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.35D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.18D-15 Solved reduced A of dimension 348 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.629 0.903 74.160 0.777 -0.145 75.828 71.735 0.976 68.928 1.212 -0.580 70.914 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1749.100S Mon Apr 24 17:05:13 2023 -19.13058 -19.12920 -19.12566 -19.12358 -19.12310 -19.11439 -19.11127 -1.02838 -1.02063 -1.01451 -1.01028 -1.00232 -1.00171 -0.98998 -0.54565 -0.54281 -0.53301 -0.52774 -0.52633 -0.52080 -0.51898 -0.43343 -0.42982 -0.40994 -0.39990 -0.39301 -0.38731 -0.37209 -0.33148 -0.32989 -0.32519 -0.32354 -0.32169 -0.31634 -0.31114 0.00666 0.04331 0.05570 0.05787 0.08313 0.08869 0.10559 0.11405 0.11842 0.13876 0.14415 0.15057 0.15244 0.15513 0.16193 0.17151 0.17844 0.18917 0.19897 0.20283 0.21208 0.21298 0.22565 0.23356 0.24020 0.24907 0.25749 0.26525 0.26704 0.26990 0.27622 0.27969 0.28244 0.29032 0.31050 0.36871 0.37966 0.38884 0.42277 0.45642 0.46610 0.47644 0.50441 0.51358 0.52546 0.53827 0.55804 0.56690 0.57151 0.58186 0.58905 0.61989 0.62396 0.64231 0.64641 0.67272 0.91855 0.94316 0.95808 0.96830 0.97985 0.98741 1.01063 1.01875 1.03096 1.04155 1.04562 1.05018 1.05866 1.06797 1.08543 1.08946 1.09531 1.10220 1.10943 1.12704 1.14283 1.20803 1.23182 1.25797 1.27045 1.27969 1.29176 1.31530 1.31690 1.33201 1.34201 1.36407 1.36954 1.39085 1.40582 1.42435 1.42969 1.45396 1.46093 1.48688 1.51387 1.54713 1.55271 1.57392 1.59948 1.61750 1.65027 1.67404 1.68422 1.68933 1.73705 1.74630 1.78181 1.78939 1.81931 1.84898 2.01302 2.02309 2.03317 2.04913 2.05828 2.21652 2.25487 2.28933 2.29591 2.32085 2.34875 2.36853 2.38647 2.43589 2.55263 2.56887 2.57648 2.59663 2.60950 2.67776 2.69031 2.71053 2.72782 2.73620 2.75784 2.77843 2.81362 2.83560 3.06137 3.07542 3.08805 3.09109 3.10088 3.11644 3.12458 3.13629 3.14419 3.15055 3.15713 3.17193 3.18577 3.20004 3.30069 3.31062 3.31419 3.31985 3.32809 3.34292 3.38844 3.68697 3.69287 3.69696 3.71357 3.72658 3.73899 3.79414 3.89463 3.90585 3.90937 3.91900 3.93209 3.94042 3.96210 4.99963 5.00975 5.01543 5.02668 5.04263 5.05001 5.05619 5.33708 5.37603 5.39769 5.43081 5.44221 5.47055 5.48966 5.64622 5.65355 5.66380 5.67225 5.67413 5.72876 5.74408 49.87008 49.87875 49.89820 49.90796 49.93245 49.93354 49.96772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.733796 0.411958 0.314905 0.347641 -0.741649 0.343327 -0.728922 0.316984 0.414250 0.405663 -0.761184 0.416888 -0.712731 0.401595 0.313465 -0.767002 0.374814 0.397269 -0.732334 0.380080 0.338777 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.006933 0.015929 -0.006274 0.003345 0.002329 0.005081 -0.013477 0.00000 -4.82367163e-01 2.56763862e+00 -3.95488642e-01 7.76294688e+01 9.02989214e-01 7.41595208e+01 7.76961837e-01 -1.45256788e-01 7.58280793e+01 -9.4731 -0.0012 -0.0008 0.0003 3.7376 16.1137 33.4960 44.1513 48.6915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1899 44.0066 48.6805 55.6546 77.0385 90.9155 165.7529 180.6721 186.9926 193.4957 202.6008 210.4617 224.4451 238.1526 242.9677 253.1403 262.8513 267.5395 283.4815 300.6935 397.3894 405.0070 421.2117 464.4139 468.6593 513.8023 563.8896 612.7780 657.7119 663.9223 709.4357 742.0841 772.4745 783.9087 807.2625 858.5226 1602.4769 1605.8131 1619.2339 1627.1493 1631.0313 1635.4490 1659.4356 3314.0128 3329.9474 3378.7555 3437.9336 3452.3785 3483.0863 3523.7386 3552.6126 3569.0012 3828.9020 3829.8086 3830.8056 3831.6541 3832.6439 5.2843 5.0111 5.7211 6.1509 6.7855 7.7301 5.0614 4.0716 4.5969 5.0168 5.9105 4.7730 5.7314 4.1394 1.2075 3.5663 1.1679 1.2712 1.1749 1.2623 1.0337 1.0410 1.0697 1.0772 1.0726 1.0681 1.0407 1.0376 1.0519 1.0522 1.0522 1.0368 1.0383 1.0453 1.0332 1.0411 1.0769 1.0748 1.0728 1.0694 1.0708 1.0689 1.0723 1.0660 1.0662 1.0647 1.0633 1.0644 1.0571 1.0603 1.0725 1.0754 1.0665 1.0667 1.0669 1.0675 1.0675 0.0034 0.0057 0.0080 0.0112 0.0237 0.0376 0.0819 0.0783 0.0947 0.1107 0.1429 0.1246 0.1701 0.1383 0.0420 0.1346 0.0475 0.0536 0.0556 0.0672 0.0962 0.1006 0.1118 0.1369 0.1388 0.1661 0.1950 0.2296 0.2681 0.2733 0.3120 0.3364 0.3650 0.3784 0.3967 0.4521 1.6293 1.6329 1.6573 1.6682 1.6783 1.6844 1.7398 6.8977 6.9658 7.1613 7.4049 7.4747 7.5560 7.7571 7.9749 8.0709 9.2121 9.2179 9.2244 9.2341 9.2390 6.8051 3.0445 9.9821 5.5674 2.0876 4.9735 29.6222 18.4520 18.6297 9.0584 61.0848 10.3646 121.1586 74.9543 155.1849 52.4999 160.9884 89.8496 154.3854 201.3083 41.8678 171.2591 125.9182 274.0520 185.8728 12.9750 95.5456 59.3271 447.2502 256.1592 303.9809 413.0287 66.2644 425.0493 142.8608 59.1534 110.4652 139.6085 226.2865 80.9350 17.0240 94.7347 203.6556 77.0708 1964.6219 1621.8820 1296.5158 109.8926 1117.9642 544.7724 959.0542 877.2386 79.5943 162.6201 80.6370 188.8369 131.5010 0.04 -0.07 -0.11 0.03 -0.09 -0.04 0.01 -0.10 -0.16 0.14 0.03 -0.09 0.18 0.01 -0.06 0.22 0.01 -0.10 -0.03 0.10 -0.10 0.03 0.03 -0.05 0.12 -0.00 -0.10 -0.01 0.03 -0.12 0.08 -0.03 -0.09 -0.01 -0.06 0.03 -0.26 -0.11 0.26 -0.10 -0.09 0.14 -0.38 -0.39 0.34 -0.02 0.19 0.05 0.02 0.16 0.00 -0.00 0.20 0.01 0.01 -0.07 0.05 0.04 -0.07 -0.01 0.00 0.01 0.07 -0.15 0.31 -0.18 -0.10 0.08 -0.04 -0.53 0.47 -0.13 0.20 -0.06 -0.05 -0.03 -0.09 0.06 0.01 -0.13 0.04 0.02 0.06 -0.06 0.00 0.09 -0.08 -0.07 0.01 -0.01 0.08 0.02 -0.05 0.17 -0.05 -0.02 0.15 -0.05 -0.01 0.10 -0.02 0.02 0.04 -0.03 0.06 0.08 0.01 -0.03 -0.07 -0.04 0.09 -0.05 -0.06 0.07 -0.05 -0.01 0.03 -0.02 -0.16 0.09 -0.00 -0.16 0.07 -0.02 -0.13 0.10 0.07 0.13 0.06 0.09 0.12 0.02 0.03 0.20 0.13 -0.12 -0.08 -0.09 0.01 -0.09 0.10 -0.03 -0.04 0.12 0.02 0.28 0.21 -0.20 0.39 0.37 0.05 -0.03 0.11 -0.05 0.15 0.11 -0.11 -0.12 -0.12 -0.07 -0.15 -0.11 -0.06 -0.23 -0.07 -0.06 -0.19 -0.02 -0.07 -0.19 -0.11 -0.03 -0.02 -0.14 -0.00 -0.07 -0.03 -0.02 0.04 -0.05 0.13 0.05 -0.06 0.06 -0.02 -0.13 0.06 0.05 -0.07 -0.07 -0.08 0.05 -0.03 -0.13 -0.00 0.01 -0.17 -0.03 0.12 -0.08 -0.03 -0.20 0.07 -0.10 -0.22 0.04 -0.08 0.22 0.16 0.13 -0.01 0.34 0.17 -0.18 0.06 -0.08 0.22 0.10 0.09 0.19 -0.01 -0.02 0.07 0.07 -0.03 -0.18 0.20 0.08 -0.17 0.16 0.03 -0.29 0.03 0.08 0.07 -0.19 -0.06 0.06 -0.18 -0.07 0.07 -0.16 -0.02 -0.01 -0.14 -0.07 0.05 -0.09 -0.02 -0.00 -0.17 -0.07 -0.23 -0.02 0.12 -0.23 0.04 0.05 -0.14 -0.03 0.13 -0.08 0.23 -0.16 0.09 0.06 0.21 0.17 0.13 0.12 0.26 -0.04 -0.08 0.29 -0.09 -0.02 -0.00 0.01 0.16 0.15 -0.00 -0.11 -0.06 0.13 -0.23 -0.02 0.04 -0.16 -0.02 -0.15 -0.03 -0.02 -0.10 0.03 -0.04 -0.12 -0.07 0.18 -0.01 0.05 0.18 -0.03 0.13 0.19 0.01 0.04 -0.22 0.03 -0.05 -0.21 0.03 -0.07 -0.13 0.09 -0.01 0.18 -0.01 -0.12 0.11 0.08 -0.02 0.13 0.04 -0.07 -0.07 0.13 -0.18 -0.13 -0.18 -0.15 -0.22 -0.09 -0.11 0.17 0.01 -0.03 0.08 0.08 -0.01 -0.02 -0.10 -0.10 0.10 0.04 -0.05 -0.09 0.15 -0.16 -0.10 0.15 -0.15 -0.08 -0.03 -0.05 -0.11 -0.12 -0.11 -0.06 -0.07 -0.00 -0.08 -0.18 0.30 -0.03 -0.19 0.17 -0.03 -0.13 0.16 0.04 0.23 0.21 -0.01 0.19 0.19 -0.00 0.14 0.18 0.08 0.01 -0.02 0.09 -0.12 0.11 -0.14 0.05 -0.05 -0.51 0.28 0.20 -0.00 -0.04 0.02 -0.03 -0.07 0.05 0.08 0.01 -0.05 0.07 0.02 -0.05 0.03 -0.01 0.04 0.04 0.06 -0.05 -0.21 0.15 -0.04 -0.16 0.10 -0.03 0.02 0.08 0.04 -0.01 0.05 0.01 0.07 0.12 0.06 0.02 0.02 -0.23 0.00 0.01 -0.06 0.00 0.03 -0.12 0.05 -0.24 0.25 0.06 -0.30 0.04 0.01 -0.02 0.30 0.01 0.03 0.07 0.07 0.01 -0.05 0.05 0.07 0.13 -0.15 0.06 0.11 -0.20 -0.19 -0.09 -0.34 -0.44 0.10 0.06 -0.01 0.02 0.30 -0.24 0.04 -0.08 -0.11 -0.04 0.04 -0.01 0.00 -0.03 0.00 0.01 -0.01 -0.02 0.02 0.03 -0.02 0.03 -0.04 -0.07 0.03 0.06 0.02 0.02 0.12 0.26 0.09 0.15 0.29 -0.11 0.11 0.23 0.05 0.00 -0.06 -0.12 0.01 -0.06 -0.14 0.05 0.01 -0.10 -0.13 -0.06 -0.02 -0.20 -0.00 0.06 -0.15 -0.06 -0.03 0.47 -0.14 -0.31 -0.08 -0.08 -0.03 -0.10 -0.17 0.02 -0.08 -0.05 0.08 0.03 -0.17 0.12 -0.06 -0.06 -0.03 -0.11 -0.07 0.07 0.14 -0.04 -0.07 0.09 -0.01 -0.06 -0.00 -0.02 -0.01 -0.03 -0.03 -0.00 -0.04 -0.04 -0.03 0.14 0.07 -0.21 0.10 0.09 -0.08 0.08 0.03 0.02 0.00 0.18 0.25 -0.00 0.17 0.19 -0.02 0.23 0.27 -0.09 0.01 0.04 -0.09 0.00 0.04 -0.02 -0.06 -0.02 -0.16 0.03 0.38 -0.07 0.11 -0.15 -0.07 0.34 -0.21 0.22 0.02 -0.10 0.12 0.13 -0.15 -0.06 0.06 -0.12 0.25 0.08 -0.07 0.03 -0.02 0.25 0.08 -0.03 0.26 0.00 -0.25 -0.03 0.03 -0.24 -0.02 0.08 -0.16 -0.02 -0.11 0.05 -0.09 -0.12 0.04 -0.05 -0.10 0.06 -0.16 0.03 0.07 0.08 0.02 0.06 0.08 -0.01 0.04 0.07 -0.02 0.07 0.12 0.04 0.01 0.05 0.10 -0.05 0.02 0.03 0.19 0.05 -0.04 0.06 -0.18 -0.08 0.22 -0.18 -0.27 0.15 -0.11 -0.23 0.18 -0.22 0.01 0.08 -0.16 -0.11 0.13 -0.03 -0.03 0.11 0.03 0.03 0.03 0.08 0.05 -0.15 0.02 0.06 -0.19 -0.01 0.09 -0.14 0.06 0.29 -0.16 0.07 0.26 -0.10 -0.02 0.27 -0.21 0.17 -0.02 -0.08 0.04 -0.03 -0.08 0.09 0.07 -0.11 0.05 0.01 0.08 0.10 0.07 -0.00 0.05 0.05 0.01 0.04 0.23 0.25 -0.21 -0.02 0.11 -0.17 -0.03 0.33 -0.22 -0.01 -0.17 0.20 -0.09 -0.13 0.26 0.01 0.07 -0.14 -0.16 -0.12 0.17 0.05 0.12 -0.20 0.08 -0.00 -0.08 0.13 -0.08 0.11 0.14 -0.17 0.02 0.08 -0.23 0.16 -0.16 0.02 -0.02 -0.17 0.03 -0.05 -0.18 -0.00 -0.01 -0.01 -0.08 -0.02 0.04 -0.07 -0.10 -0.08 -0.02 -0.02 0.31 -0.00 -0.15 0.27 0.01 -0.02 0.12 0.09 -0.11 0.34 0.10 -0.04 -0.15 0.09 0.15 -0.29 0.21 0.24 -0.03 -0.02 0.05 0.11 -0.12 -0.00 0.01 0.14 0.28 -0.02 0.02 0.08 0.13 0.09 0.07 0.13 0.06 0.13 -0.06 -0.15 -0.08 -0.11 -0.08 0.05 -0.01 0.06 -0.16 0.04 0.03 -0.06 0.00 0.04 0.01 0.02 0.01 0.02 -0.26 -0.07 -0.01 -0.13 0.04 0.08 -0.12 0.01 0.05 -0.08 -0.14 -0.20 -0.14 -0.12 -0.11 -0.14 -0.14 -0.22 -0.19 0.20 0.12 -0.17 0.12 0.13 -0.13 0.25 0.06 -0.03 -0.03 0.01 -0.37 0.29 0.01 -0.20 0.07 0.14 -0.03 -0.03 0.01 -0.03 0.04 -0.06 -0.02 -0.03 0.03 0.07 -0.08 0.08 -0.02 -0.08 0.17 0.18 0.16 0.02 0.05 0.04 0.07 -0.05 0.11 0.12 0.01 -0.07 0.02 0.22 0.01 -0.04 0.16 -0.06 -0.13 0.15 0.04 -0.05 -0.02 -0.02 -0.02 -0.03 -0.03 -0.01 -0.03 -0.03 -0.04 -0.08 0.06 0.07 -0.01 0.01 0.01 0.03 0.15 -0.06 -0.04 0.06 0.02 0.72 -0.61 -0.00 -0.03 0.02 -0.00 0.02 0.04 0.05 0.01 0.02 -0.00 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.02 -0.03 -0.04 -0.00 0.05 -0.12 0.06 0.03 0.10 0.05 0.05 -0.00 -0.01 0.05 -0.01 -0.04 0.00 -0.00 -0.02 -0.06 -0.03 0.03 -0.04 -0.11 0.04 -0.37 0.26 0.26 -0.06 0.33 0.22 0.08 -0.07 0.00 0.12 -0.23 0.01 -0.05 -0.07 0.08 -0.22 0.16 -0.07 0.02 -0.16 -0.01 0.01 0.03 0.16 0.12 0.22 0.05 0.10 0.19 0.14 -0.17 -0.04 -0.18 -0.09 0.06 -0.13 -0.13 0.02 -0.18 -0.01 0.02 0.03 -0.04 0.06 -0.02 -0.04 -0.04 0.02 0.11 -0.05 -0.03 0.16 -0.02 -0.04 0.04 -0.05 -0.04 0.04 -0.06 -0.01 0.01 -0.05 0.05 -0.50 0.54 0.49 -0.14 -0.03 0.06 -0.01 0.02 -0.02 -0.02 0.19 -0.06 -0.00 0.01 -0.01 0.02 -0.00 -0.03 -0.01 -0.16 0.06 0.03 -0.00 0.00 -0.01 -0.04 -0.01 0.02 -0.02 -0.05 0.03 0.02 0.02 0.07 -0.04 -0.08 -0.12 -0.26 0.06 0.02 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.01 0.02 -0.02 0.02 -0.01 -0.01 0.02 -0.03 -0.03 0.04 -0.00 -0.01 -0.02 -0.00 -0.00 -0.05 0.01 -0.18 0.15 0.13 0.71 -0.15 -0.48 -0.00 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 -0.02 0.05 -0.07 0.12 -0.02 -0.04 0.00 -0.14 0.03 -0.10 -0.09 0.04 0.05 -0.06 0.03 0.04 -0.01 -0.01 0.00 -0.02 -0.00 0.02 0.14 0.18 0.03 -0.00 0.00 0.01 0.02 -0.02 -0.01 0.03 0.04 -0.07 0.04 -0.03 -0.02 0.05 0.01 0.11 0.07 -0.13 -0.03 0.02 -0.01 0.01 0.01 -0.02 0.03 -0.14 0.15 0.15 -0.18 0.01 0.10 0.02 0.02 -0.04 0.02 -0.13 0.00 -0.00 0.01 0.00 0.02 -0.03 0.03 -0.00 -0.02 -0.04 0.02 -0.05 -0.01 0.04 -0.03 -0.04 -0.13 0.00 0.07 -0.04 -0.03 0.03 -0.09 0.03 0.15 0.53 0.72 0.08 -0.00 -0.01 -0.00 0.00 -0.01 -0.03 -0.01 -0.01 0.02 -0.02 0.02 0.01 0.00 0.02 -0.02 -0.05 0.03 0.00 -0.00 0.01 0.01 0.02 0.01 -0.03 0.07 -0.04 -0.03 -0.02 -0.07 -0.02 -0.01 -0.11 0.03 0.12 0.84 -0.35 -0.00 -0.01 0.00 -0.09 0.06 0.01 -0.03 -0.03 -0.03 -0.00 -0.02 -0.00 0.02 0.00 0.01 -0.06 0.07 -0.01 -0.02 0.03 -0.01 -0.09 -0.10 -0.09 0.15 0.15 0.09 0.01 0.03 -0.01 0.00 -0.00 0.15 0.02 0.05 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.03 0.04 0.01 0.00 -0.00 -0.00 0.02 0.10 -0.15 0.15 0.07 0.14 0.10 0.34 0.18 -0.01 -0.00 0.00 0.17 -0.04 -0.14 0.01 0.02 -0.03 -0.12 -0.12 0.46 -0.16 -0.04 -0.10 -0.19 -0.28 -0.28 0.00 -0.01 0.00 0.07 -0.23 0.23 0.00 0.01 -0.01 -0.01 0.10 0.12 -0.13 0.02 -0.15 -0.00 -0.01 -0.00 0.03 -0.06 0.12 0.04 0.07 -0.00 -0.00 -0.00 0.01 -0.05 -0.06 -0.10 0.03 0.12 0.05 -0.01 -0.01 -0.01 -0.00 0.27 -0.34 0.37 0.15 0.32 0.03 -0.07 -0.07 -0.01 0.01 0.01 0.23 -0.09 -0.16 -0.01 -0.01 0.02 0.10 0.08 -0.33 -0.22 -0.09 -0.12 0.11 0.23 0.20 -0.01 0.00 -0.00 0.06 0.02 -0.09 0.01 -0.01 0.01 -0.08 0.03 0.14 -0.07 0.08 -0.14 -0.00 0.01 -0.01 -0.07 0.04 0.11 -0.02 -0.05 -0.04 -0.00 -0.02 0.01 -0.13 -0.09 0.05 0.18 0.02 0.06 -0.03 -0.01 -0.02 -0.09 0.30 -0.20 0.31 0.08 0.20 -0.08 -0.06 0.00 0.00 0.01 0.00 -0.20 -0.00 0.18 -0.00 0.01 -0.01 -0.02 -0.07 0.18 0.16 -0.08 0.17 -0.05 -0.12 -0.10 0.03 0.01 -0.00 -0.11 0.10 0.02 -0.02 0.01 -0.02 0.23 -0.07 -0.34 0.27 -0.14 0.38 -0.01 -0.00 -0.00 -0.01 0.01 -0.04 0.00 -0.01 -0.06 0.01 -0.01 0.01 -0.12 -0.07 0.12 0.14 -0.10 0.02 -0.01 -0.00 -0.00 -0.06 0.09 0.03 0.03 0.00 0.02 0.32 0.41 0.10 0.01 -0.02 -0.01 -0.20 0.13 0.12 0.01 -0.01 0.01 0.08 0.08 -0.29 0.19 -0.00 0.12 0.04 0.24 0.16 -0.03 -0.04 -0.01 0.12 -0.36 0.26 -0.02 0.02 -0.01 0.13 0.09 -0.07 0.10 0.04 0.10 0.00 -0.01 0.00 -0.02 0.02 -0.00 -0.03 -0.04 0.05 0.00 -0.00 0.01 -0.03 -0.09 -0.25 -0.10 0.19 0.03 0.02 0.02 0.01 0.13 -0.20 -0.03 -0.06 -0.07 -0.11 0.06 -0.02 -0.04 -0.03 0.02 0.03 0.32 -0.24 -0.19 0.00 0.00 -0.00 0.01 0.02 -0.07 -0.34 -0.10 -0.16 0.05 0.02 0.03 -0.00 -0.01 0.00 -0.07 0.01 0.04 -0.02 -0.00 -0.02 0.31 0.04 -0.27 0.23 -0.16 0.35 0.01 -0.00 -0.01 -0.05 0.00 0.21 -0.02 -0.02 0.09 -0.01 -0.00 -0.00 0.15 0.07 -0.16 -0.06 0.23 0.04 -0.02 -0.00 -0.01 -0.03 0.09 -0.08 0.11 0.03 0.08 0.01 -0.25 -0.14 0.02 0.01 -0.02 -0.15 -0.00 0.12 -0.00 0.00 -0.01 -0.03 -0.01 0.07 0.14 -0.01 0.08 0.11 -0.16 -0.04 -0.00 0.02 0.03 -0.02 0.18 -0.14 0.01 -0.01 0.01 -0.14 -0.08 0.05 -0.06 0.03 -0.09 -0.00 -0.01 -0.00 -0.03 -0.02 0.14 -0.06 -0.02 0.28 0.01 -0.03 0.00 0.19 -0.02 -0.48 -0.19 0.51 0.08 0.00 -0.00 -0.00 -0.02 0.05 -0.00 0.03 0.02 0.04 -0.03 -0.03 0.00 -0.01 0.01 -0.00 -0.01 -0.05 0.02 0.00 -0.03 0.00 -0.11 0.12 -0.09 -0.00 0.05 -0.01 -0.11 0.16 0.04 0.01 -0.00 0.00 0.01 0.02 -0.03 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.02 -0.01 0.03 -0.03 0.00 -0.01 0.48 -0.47 0.10 0.27 0.60 0.05 0.01 -0.00 0.00 0.00 -0.01 -0.04 -0.09 -0.02 -0.02 -0.01 0.01 0.01 0.07 -0.15 -0.01 -0.10 -0.05 -0.09 -0.06 -0.02 0.03 0.01 0.00 -0.03 -0.14 -0.05 0.12 0.00 -0.00 0.00 0.01 -0.03 0.03 0.11 -0.08 0.09 -0.27 0.22 -0.02 0.01 -0.00 -0.00 0.00 0.02 -0.02 0.00 0.00 0.00 -0.07 -0.05 0.01 -0.02 0.02 -0.03 0.00 -0.01 0.00 -0.13 -0.02 0.54 0.09 0.00 -0.42 -0.02 -0.00 -0.02 -0.01 0.01 0.04 0.41 0.26 0.14 0.00 0.00 0.01 -0.01 -0.03 0.07 -0.08 -0.04 -0.07 0.08 0.06 -0.02 0.00 0.00 -0.02 -0.07 -0.03 0.05 -0.01 0.01 0.00 -0.02 0.05 -0.06 0.05 -0.05 0.04 0.45 -0.36 0.04 -0.02 0.01 -0.01 0.04 -0.06 0.02 -0.00 -0.00 0.00 0.05 0.06 0.03 -0.00 0.02 -0.01 -0.01 0.01 -0.03 -0.02 -0.09 0.45 -0.06 0.09 0.42 0.00 0.01 -0.02 -0.24 -0.09 0.21 0.28 -0.12 0.02 -0.03 0.01 -0.00 0.17 -0.16 -0.30 0.13 0.04 0.09 0.02 0.11 0.05 0.01 0.00 -0.00 -0.10 0.04 0.07 -0.00 0.00 0.00 0.00 0.03 -0.06 0.06 -0.08 0.07 0.11 -0.06 0.03 -0.01 -0.02 -0.02 -0.15 -0.05 0.16 0.01 0.01 -0.00 -0.05 -0.02 0.02 -0.05 -0.01 -0.05 -0.00 0.00 -0.01 0.03 -0.03 -0.00 -0.01 0.04 0.10 -0.02 -0.02 0.00 0.61 0.47 0.30 0.04 -0.03 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.01 0.01 0.02 -0.09 -0.13 -0.05 -0.01 -0.02 -0.01 -0.07 0.15 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.03 0.07 0.04 0.02 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.16 0.03 -0.18 -0.02 -0.04 0.01 0.60 0.64 0.26 -0.03 0.06 -0.07 -0.00 -0.00 0.00 0.01 -0.00 -0.03 0.02 0.01 -0.09 -0.00 -0.01 -0.00 0.10 0.07 0.01 0.03 0.05 0.02 0.01 0.00 -0.01 -0.23 0.31 0.25 0.07 -0.02 -0.01 -0.05 -0.02 0.02 -0.00 0.00 -0.02 0.02 -0.04 -0.02 0.01 -0.00 -0.01 0.01 -0.02 0.03 -0.01 -0.17 0.05 -0.26 0.21 -0.03 0.01 -0.00 -0.00 -0.07 0.03 0.03 0.00 -0.00 0.00 0.04 0.06 0.04 -0.03 0.01 -0.04 0.02 0.01 -0.02 -0.17 0.06 0.48 -0.06 -0.07 0.18 0.01 -0.01 -0.00 0.17 0.12 0.07 -0.40 -0.30 -0.15 -0.01 0.02 0.01 0.22 -0.28 -0.24 0.00 -0.03 -0.04 -0.06 -0.02 0.03 0.01 0.01 -0.00 -0.05 0.05 0.03 0.02 -0.01 -0.02 -0.01 -0.03 0.08 0.00 -0.28 0.11 -0.37 0.29 -0.06 0.00 -0.00 0.01 0.24 -0.03 -0.17 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.03 0.05 0.01 -0.00 -0.00 -0.02 0.00 0.02 -0.13 -0.13 -0.03 0.56 0.01 0.01 -0.00 -0.15 -0.08 0.06 0.08 -0.04 0.01 0.00 -0.02 0.00 -0.08 0.10 0.08 -0.06 0.06 0.07 -0.02 -0.03 -0.00 -0.00 -0.02 0.01 0.01 -0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.05 0.60 -0.21 -0.22 0.20 -0.02 0.02 -0.01 -0.01 -0.35 0.09 0.22 0.01 -0.00 -0.01 0.07 0.07 0.03 -0.04 -0.07 -0.01 -0.01 -0.00 -0.01 -0.02 0.02 -0.03 -0.11 -0.04 0.37 -0.01 -0.01 -0.02 -0.01 0.01 0.08 0.28 0.14 0.09 0.00 -0.01 -0.00 -0.07 0.10 0.05 0.00 0.05 0.08 -0.02 0.07 0.05 -0.00 -0.01 0.01 0.01 -0.06 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 0.06 0.02 0.44 -0.16 -0.01 -0.02 -0.02 -0.02 0.00 0.01 0.62 -0.16 -0.39 -0.02 0.01 0.00 -0.09 -0.15 -0.12 0.14 0.03 0.14 0.00 0.00 -0.00 -0.04 0.01 0.11 -0.02 -0.03 0.02 -0.01 -0.01 -0.00 0.20 0.15 0.10 0.03 -0.01 0.00 0.02 0.00 -0.00 -0.29 0.35 0.39 -0.05 -0.07 -0.11 -0.01 0.02 0.02 -0.01 0.01 -0.00 0.11 -0.00 -0.09 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.09 -0.39 0.11 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.08 -0.03 -0.05 -0.00 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.09 -0.02 -0.30 -0.01 0.04 0.11 -0.02 -0.02 -0.02 0.17 0.13 0.10 0.40 0.26 0.14 -0.01 0.01 -0.01 0.02 -0.13 0.10 0.11 0.03 0.08 0.15 0.30 0.12 -0.04 0.00 -0.00 0.32 -0.12 -0.24 -0.00 -0.00 -0.02 -0.04 -0.04 0.15 0.41 0.09 0.29 0.11 0.11 0.11 -0.00 -0.04 0.01 -0.13 0.31 -0.27 -0.00 -0.01 0.03 0.15 -0.07 -0.22 -0.09 0.13 -0.18 -0.00 0.01 0.00 0.05 -0.05 0.01 -0.04 -0.07 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.03 -0.03 -0.00 -0.01 0.01 -0.02 0.01 -0.17 0.15 0.15 0.04 0.10 -0.18 -0.34 -0.14 -0.04 0.00 -0.00 0.28 -0.10 -0.21 0.00 0.01 0.02 0.06 0.06 -0.20 0.37 0.07 0.27 -0.15 -0.15 -0.16 0.00 0.04 -0.01 0.15 -0.36 0.32 0.00 0.00 -0.00 -0.04 -0.01 0.01 0.01 -0.01 0.02 -0.00 0.01 0.00 0.05 -0.05 0.01 -0.04 -0.08 -0.01 0.00 -0.00 -0.00 -0.03 0.00 0.06 -0.03 0.06 0.00 -0.00 0.00 -0.01 -0.00 -0.07 0.07 0.07 0.02 0.04 -0.07 -0.15 -0.07 -0.00 0.00 -0.00 0.02 -0.00 -0.02 -0.01 -0.01 -0.05 -0.14 -0.15 0.51 0.04 -0.01 0.03 0.37 0.40 0.39 -0.00 0.02 -0.01 0.05 -0.17 0.17 0.00 0.00 -0.02 -0.14 0.07 0.20 0.08 -0.12 0.16 -0.00 0.01 0.00 0.07 -0.07 0.01 -0.04 -0.09 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.02 0.03 0.00 -0.02 0.02 -0.05 -0.02 -0.43 0.51 0.44 0.11 0.27 0.06 0.12 0.05 0.01 -0.00 0.00 -0.10 0.04 0.07 0.00 0.00 0.01 0.02 0.02 -0.07 -0.14 -0.03 -0.10 -0.05 -0.06 -0.05 -0.00 -0.01 0.00 -0.05 0.13 -0.12 0.00 0.00 -0.02 -0.12 0.08 0.20 0.07 -0.11 0.15 0.00 -0.01 0.00 -0.11 0.10 -0.03 0.07 0.14 0.02 -0.00 0.00 -0.01 -0.03 -0.01 0.01 0.03 0.02 0.01 0.00 -0.00 0.01 0.01 0.10 -0.13 -0.11 -0.03 -0.07 0.08 0.16 0.07 -0.01 0.00 -0.00 0.08 -0.02 -0.07 0.00 0.01 0.01 0.04 0.03 -0.12 0.13 -0.01 0.10 -0.10 -0.10 -0.10 -0.00 -0.02 0.01 -0.06 0.18 -0.17 0.01 0.00 -0.05 -0.28 0.18 0.45 0.17 -0.25 0.34 -0.01 0.03 -0.00 0.25 -0.22 0.05 -0.16 -0.32 -0.04 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.00 -0.02 -0.00 0.01 -0.01 0.01 0.01 0.12 -0.17 -0.13 -0.03 -0.08 0.01 0.02 0.01 -0.02 -0.00 -0.00 0.17 -0.05 -0.13 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.23 0.04 0.16 0.02 0.01 0.02 -0.00 -0.00 0.00 -0.01 0.03 -0.03 0.00 0.00 -0.02 -0.15 0.08 0.23 0.08 -0.13 0.17 0.01 -0.05 -0.00 -0.41 0.37 -0.07 0.25 0.51 0.07 -0.01 0.00 0.01 0.04 0.00 -0.10 0.05 -0.08 -0.01 0.00 -0.00 0.00 0.01 0.04 -0.06 -0.04 -0.01 -0.03 0.02 0.07 0.03 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.02 0.06 -0.06 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.05 0.05 -0.02 0.04 0.07 -0.03 0.04 -0.03 -0.04 -0.25 -0.01 0.64 -0.44 0.54 0.02 -0.03 -0.01 -0.01 0.42 0.19 0.16 -0.02 -0.04 0.03 0.03 -0.02 0.04 0.02 -0.01 -0.02 -0.02 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.01 0.00 -0.29 0.16 0.38 -0.04 -0.04 0.08 0.02 0.03 0.02 -0.32 -0.41 -0.33 0.01 -0.01 0.01 -0.14 0.18 -0.15 0.02 -0.02 -0.02 0.00 0.00 -0.00 -0.03 -0.03 -0.01 0.03 -0.01 0.01 -0.00 0.01 0.00 0.06 -0.09 0.03 0.01 0.02 -0.08 -0.03 -0.01 -0.01 0.44 0.20 0.17 -0.02 -0.04 0.03 -0.03 0.02 -0.05 0.02 -0.01 -0.02 -0.01 -0.01 -0.03 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.24 0.13 0.32 0.06 0.06 -0.11 -0.02 -0.03 -0.02 0.36 0.47 0.38 -0.00 0.00 -0.00 0.05 -0.06 0.05 -0.01 0.01 0.02 0.00 0.00 0.00 -0.04 -0.04 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.02 0.02 -0.09 -0.03 -0.02 -0.02 0.55 0.26 0.22 -0.02 -0.03 0.01 0.01 -0.01 0.01 -0.03 0.01 0.03 0.03 0.02 0.06 0.00 0.00 -0.00 0.00 0.00 0.00 0.38 -0.21 -0.51 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.06 -0.08 -0.07 -0.01 0.01 -0.01 0.14 -0.18 0.14 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.03 0.01 0.03 -0.01 0.01 -0.00 0.00 0.01 0.06 -0.09 0.03 0.02 0.03 -0.12 -0.01 -0.00 -0.00 0.10 0.05 0.04 -0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 0.16 -0.09 -0.21 0.12 0.12 -0.22 -0.00 -0.01 -0.01 0.09 0.11 0.10 0.02 -0.03 0.03 -0.44 0.57 -0.46 0.06 -0.05 -0.03 0.00 -0.01 0.00 0.12 0.12 0.03 -0.15 0.07 -0.03 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.02 -0.04 0.06 0.06 0.02 0.05 -0.03 -0.07 -0.31 -0.32 0.57 -0.01 -0.01 -0.01 0.11 0.14 0.11 0.01 -0.01 0.01 -0.16 0.21 -0.16 0.02 -0.02 -0.01 -0.02 0.02 -0.01 -0.06 -0.05 -0.01 0.43 -0.21 0.09 0.00 -0.01 0.02 -0.07 0.10 -0.02 0.05 0.05 -0.22 -0.01 -0.00 -0.00 0.14 0.06 0.05 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.03 0.03 0.03 0.00 -0.02 0.01 0.02 -0.21 -0.22 0.40 -0.00 -0.00 -0.00 0.03 0.04 0.03 -0.00 0.00 -0.00 0.03 -0.04 0.03 -0.00 0.00 0.00 0.01 -0.02 0.00 0.19 0.19 0.05 -0.40 0.19 -0.09 0.01 0.00 -0.04 -0.09 0.14 -0.06 -0.13 -0.16 0.60 -0.01 -0.00 -0.00 0.10 0.04 0.03 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.01 0.11 0.12 -0.21 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 -0.01 -0.06 -0.04 -0.02 0.60 -0.29 0.12 0.01 0.00 -0.04 -0.08 0.13 -0.05 -0.13 -0.15 0.62 -0.00 -0.00 -0.00 0.08 0.04 0.03 -0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.02 -0.01 -0.03 0.05 0.05 -0.09 0.00 0.00 0.00 -0.05 -0.06 -0.06 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.15 -0.17 -0.04 -0.12 0.06 -0.02 0.03 -0.05 0.02 -0.49 0.76 -0.20 0.05 0.02 -0.15 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.03 0.08 0.04 0.04 -0.07 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.00 0.00 -0.00 0.05 -0.07 0.05 -0.01 0.01 0.01 -0.05 -0.04 -0.01 0.60 0.67 0.16 0.18 -0.11 0.04 0.00 -0.01 0.02 -0.11 0.17 -0.04 0.05 0.05 -0.21 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.05 -0.16 0.13 -0.09 0.11 -0.17 -0.01 -0.01 -0.02 0.22 0.08 0.28 -0.00 -0.00 -0.00 0.04 0.05 0.02 -0.02 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.04 0.03 0.03 0.02 -0.03 0.05 0.57 -0.39 -0.54 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.04 0.03 0.05 0.01 0.03 0.21 0.66 -0.55 -0.05 0.06 -0.10 0.01 0.00 0.02 -0.19 -0.07 -0.24 -0.00 -0.00 -0.00 0.05 0.05 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 0.02 0.20 -0.14 -0.18 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.03 -0.10 0.08 -0.18 0.21 -0.34 0.00 0.00 0.01 -0.07 -0.03 -0.09 -0.03 -0.04 -0.01 0.54 0.60 0.30 0.01 -0.00 -0.01 0.01 0.01 -0.06 0.01 -0.01 0.02 -0.02 -0.03 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.10 0.07 0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.02 0.00 0.01 0.10 0.29 -0.24 0.04 -0.04 0.07 -0.03 -0.01 -0.04 0.52 0.19 0.65 -0.01 -0.01 -0.00 0.11 0.13 0.06 -0.05 0.02 0.04 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.02 -0.03 -0.16 0.11 0.15 0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.02 0.34 -0.41 0.66 0.00 0.00 0.01 -0.07 -0.02 -0.08 -0.02 -0.02 -0.01 0.28 0.32 0.16 0.01 -0.00 -0.00 0.02 0.02 -0.05 -0.02 0.02 -0.04 0.02 0.05 0.02 -0.01 0.01 0.01 0.00 -0.01 0.01 0.14 -0.10 -0.13 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 0.00 -0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1391.80566 1854.51229 2046.11499 0.99973 0.01271 0.0192 -0.01286 0.99989 0.00796 -0.0191 -0.00821 0.99978 asymmetric 1 0.06223 0.04670 0.04233 1.29669 0.97316 0.88203 448486.4 47.75 63.32 70.04 80.07 110.84 130.81 238.48 259.95 269.04 278.40 291.50 302.81 322.93 342.65 349.58 364.21 378.18 384.93 407.87 432.63 571.75 582.71 606.03 668.19 674.30 739.25 811.31 881.65 946.30 955.24 1020.72 1067.69 1111.42 1127.87 1161.47 1235.22 2305.61 2310.41 2329.72 2341.10 2346.69 2353.05 2387.56 4768.13 4791.05 4861.28 4946.42 4967.20 5011.38 5069.87 5111.42 5135.00 5508.94 5510.24 5511.67 5512.90 5514.32 0.170819 0.188569 0.189513 0.126296 -535.190156 -535.172406 -535.171462 -535.234679 118.329 59.509 133.052 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.047 116.551 53.547 62.596 1 0.594 1.983 5.629 2 0.595 1.980 5.070 3 0.595 1.978 4.870 4 0.596 1.975 4.606 5 0.599 1.964 3.965 6 0.602 1.956 3.640 7 0.624 1.885 2.483 8 0.630 1.866 2.321 9 0.632 1.858 2.257 10 0.635 1.849 2.194 11 0.639 1.836 2.109 12 0.643 1.825 2.040 13 0.649 1.804 1.923 14 0.656 1.782 1.817 15 0.659 1.774 1.781 16 0.664 1.757 1.709 17 0.670 1.741 1.643 18 0.673 1.733 1.612 19 0.682 1.704 1.513 20 0.693 1.672 1.413 21 0.764 1.476 0.972 22 0.770 1.459 0.944 23 0.784 1.424 0.888 24 0.822 1.329 0.753 25 0.826 1.320 0.741 26 0.869 1.219 0.624 27 0.920 1.109 0.516 28 0.972 1.005 0.428 0.808947e-58 -58.092080 -133.761958 0.301542e+21 20.479348 47.155441 0.176731e-71 -71.752687 -165.216667 1 0.623693e+01 0.794971 1.830488 2 0.470011e+01 0.672108 1.547586 3 0.424706e+01 0.628089 1.446227 4 0.371224e+01 0.569636 1.311635 5 0.267446e+01 0.427236 0.983747 6 0.226113e+01 0.354326 0.815865 7 0.121749e+01 0.085464 0.196788 8 0.111143e+01 0.045881 0.105645 9 0.107147e+01 0.029981 0.069034 10 0.103301e+01 0.014106 0.032480 11 0.983193e+00 -0.007361 -0.016950 12 0.943541e+00 -0.025239 -0.058116 13 0.879644e+00 -0.055693 -0.128238 14 0.824031e+00 -0.084056 -0.193547 15 0.805926e+00 -0.093705 -0.215763 16 0.769848e+00 -0.113595 -0.261562 17 0.737900e+00 -0.132003 -0.303947 18 0.723268e+00 -0.140701 -0.323975 19 0.676964e+00 -0.169435 -0.390138 20 0.632213e+00 -0.199137 -0.458530 21 0.449373e+00 -0.347393 -0.799902 22 0.438463e+00 -0.358067 -0.824480 23 0.416480e+00 -0.380405 -0.875916 24 0.364902e+00 -0.437824 -1.008127 25 0.360314e+00 -0.443319 -1.020780 26 0.315937e+00 -0.500400 -1.152214 27 0.274580e+00 -0.561331 -1.292512 28 0.240469e+00 -0.618942 -1.425166 0.658781e+07 6.818741 15.700732 1 0.675694e+01 0.829750 1.910570 2 0.522663e+01 0.718222 1.653766 3 0.477639e+01 0.679100 1.563686 4 0.424576e+01 0.627955 1.445921 5 0.322079e+01 0.507963 1.169628 6 0.281575e+01 0.449595 1.035230 7 0.181616e+01 0.259154 0.596723 8 0.171872e+01 0.235204 0.541578 9 0.168239e+01 0.225928 0.520217 10 0.164766e+01 0.216867 0.499354 11 0.160303e+01 0.204941 0.471894 12 0.156783e+01 0.195300 0.449695 13 0.151182e+01 0.179499 0.413312 14 0.146386e+01 0.165500 0.381077 15 0.144843e+01 0.160897 0.370479 16 0.141797e+01 0.151667 0.349225 17 0.139135e+01 0.143435 0.330271 18 0.137927e+01 0.139649 0.321555 19 0.134159e+01 0.127621 0.293858 20 0.130604e+01 0.115955 0.266996 21 0.117226e+01 0.069025 0.158935 22 0.116502e+01 0.066333 0.152737 23 0.115073e+01 0.060975 0.140401 24 0.111899e+01 0.048828 0.112430 25 0.111630e+01 0.047781 0.110020 26 0.109145e+01 0.038005 0.087509 27 0.107043e+01 0.029560 0.068064 28 0.105482e+01 0.023178 0.053370 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.822649e+06 5.915215 13.620285 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2261 6.5263 -1.0052 6.7161 -40.9674 -55.3007 -43.6441 4.7755 10.9025 0.9095 5.6700 -8.6633 2.9933 4.7755 10.9025 0.9095 -18.6938 29.6036 -6.1094 -23.5461 9.2232 -11.7695 13.5108 37.5016 6.1191 1.0094 -805.0710 -599.6304 -380.2968 125.9794 71.1302 -37.4743 30.8709 62.9639 -6.8305 -207.9219 -156.3936 -176.1929 -20.1797 15.0344 -3.4332 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3609754 4.239E-9 1.345E-5 0.1708195 0.1885692 -535.1724063 -535.1714621 -535.2346794 9.4208954,-6.421172,-2.9997234,-0.2547433,6.0103657,-2.2780754 C01 [X(H14O7)] 1.042959 -1.0083638 -2.2084602 -0.8317032 0.0100496 -0.2615369 0.0067277 -1.1733059 0.0293426 -0.2226259 0.0465751 -0.9378578 0.6020364 -0.1736536 0.3009466 -0.1742132 0.5256621 -0.1615897 0.3255013 -0.1708089 0.7267377 0.3078044 -0.031352 0.077619 -0.00975 0.4270022 0.0197368 0.0218858 0.0190169 0.3584914 0.360228 -0.001364 0.0164627 0.0132782 0.4174511 -0.0234059 0.0827524 -0.016652 0.3110259 -0.9043176 -0.0628451 0.1020573 -0.1089408 -1.0958895 -0.0736287 0.1070183 -0.0496075 -1.0554907 0.3292856 0.0086208 -0.0393441 0.0684215 0.364994 0.0287566 -0.0443834 0.0076416 0.3947828 -0.9040076 0.158638 0.1820126 0.1584542 -0.992868 0.1439077 0.1462494 0.1260493 -0.9152088 0.3295315 -0.0420055 -0.0765269 -0.0633125 0.4069073 -0.0258191 -0.0308838 0.0018897 0.3592375 0.4371795 0.2793313 -0.0056572 0.249287 0.9859516 0.0614428 -0.011009 0.0575909 0.4104651 0.397702 0.0732582 -0.1450884 0.0743242 0.6275447 -0.2551887 -0.1616917 -0.271739 0.6946351 -0.990423 -0.0471468 -0.1213765 -0.0454831 -1.0637723 0.006679 -0.1542376 0.003718 -1.0129457 0.7445132 0.1306974 0.3988597 0.1339587 0.4669174 0.1166942 0.3661146 0.1047412 0.6441384 -1.1073618 0.146758 -0.0737948 0.0962067 -0.7208092 -0.1292658 -0.0700989 -0.1370801 -1.0468567 0.7719466 -0.2179203 -0.231148 -0.2379821 0.4461617 0.1205318 -0.2265007 0.1146772 0.5519923 0.3637378 -0.0722684 0.0145631 -0.0189692 0.3040907 -0.0009172 0.0261837 0.0234868 0.4304015 -1.1722656 -0.0282088 -0.0531629 -0.0317514 -1.095083 0.1557544 -0.0727716 0.1326039 -0.9258694 0.4670121 -0.0035968 0.1936207 -0.0089286 0.4235802 -0.1416849 0.1544669 -0.1106267 0.7385716 0.7863924 -0.2303644 -0.0360023 -0.2140265 0.5718317 -0.0144531 0.0087681 -0.0340948 0.3530575 -1.1465498 0.0185695 -0.0349407 0.0354116 -0.9532572 0.0913098 -0.0341029 0.0868976 -1.0872452 0.5495201 -0.1853935 -0.1412761 -0.1405484 0.5117288 0.1338064 -0.1441691 0.1789925 0.5647921 0.6097388 0.2701963 -0.066287 0.2178358 0.6151616 -0.0820092 -0.066466 -0.1132716 0.4431455 77.0277798|-0.497856|75.2914148|1.2109196|-1.3176926|75.2978744 -0.000006048 0.000007434 0.000018955 0.000000688 0.000002239 0.000013387 -0.000004195 -0.000003981 -0.000004029 0.000009266 0.000017811 0.000007514 0.000021692 -0.000017307 0.000004428 -0.000001605 -0.000002642 -0.000010810 -0.000007026 -0.000008442 0.000004373 0.000013925 -0.000009806 -0.000003072 0.000003534 0.000006363 -0.000006756 0.000014365 0.000013413 -0.000008925 -0.000023368 -0.000028641 -0.000002642 0.000007701 0.000014151 -0.000012210 0.000027836 0.000009357 -0.000018384 -0.000037351 0.000017092 0.000016219 -0.000002859 -0.000001607 -0.000003847 0.000002759 0.000009707 -0.000002780 -0.000007575 -0.000005289 -0.000004634 0.000005997 -0.000002873 -0.000008464 0.000012699 0.000022433 -0.000008348 -0.000016300 -0.000002352 0.000011992 -0.000014134 -0.000037059 0.000018032 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1512,2.5462,-.6419;-.4419,2.2937,-.0043;-.6876,2.8205,-1.4426;2.9657,-.2473,-.7261;-1.9695,-.0612,-.8279;-2.8616,-.1703,-1.1795;1.1751,-2.1537,1.4767;1.6958,-2.107,2.288;-1.7863,.9083,-.8348;1.6086,-1.5256,.8596;2.0742,-.2751,-.3579;1.4702,-.5018,-1.1057;.2254,-.926,-2.2592;-.6087,-.6907,-1.7946;.2047,-1.8871,-2.3473;-1.1141,-.5517,1.8225;-1.4983,-.4781,.9271;-.3757,-1.189,1.7297;.6532,1.5812,1.2;1.2546,1.0419,.6484;.0259,.9172,1.5552; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1512,2.5462,-.6419;-.4419,2.2937,-.0043;-.6876,2.8205,-1.4426;2.9657,-.2473,-.7261;-1.9695,-.0612,-.8279;-2.8616,-.1703,-1.1795;1.1751,-2.1537,1.4767;1.6958,-2.107,2.288;-1.7863,.9083,-.8348;1.6086,-1.5255,.8596;2.0742,-.2751,-.3579;1.4702,-.5018,-1.1057;.2254,-.926,-2.2592;-.6087,-.6907,-1.7946;.2047,-1.8871,-2.3473;-1.1141,-.5517,1.8225;-1.4983,-.4781,.9271;-.3757,-1.189,1.7297;.6532,1.5812,1.2;1.2546,1.0419,.6484;.0259,.9172,1.5552; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF41 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.1494580691 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0182397445 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986602 0.000000 0.965056 1.551302 0.000000 4.975894 4.311548 4.823991 0.000000 2.739146 2.925350 3.213328 4.939697 0.000000 3.254798 3.647914 3.706813 5.845421 0.965092 0.000000 5.655908 4.958587 6.060904 3.419502 4.424744 5.223480 0.000000 6.192050 5.402795 6.624006 3.762426 5.227657 6.045197 0.965132 0.000000 1.767334 2.101617 2.287645 4.891710 0.986671 1.561483 4.846564 5.564983 0.000000 5.142983 4.420149 5.427767 2.447444 4.218395 5.096851 0.981509 1.544660 4.507818 0.000000 4.294615 3.613124 4.287977 0.964953 4.076503 5.004831 2.775451 3.240284 4.065907 1.806249 0.000000 4.046866 3.561461 3.975808 1.563726 3.478870 4.345129 3.079719 3.760916 3.559028 2.220256 0.987609 0.000000 4.070293 3.987075 3.941685 3.212465 2.759346 3.356643 4.045553 4.922803 3.072578 3.464072 2.730696 1.749320 0.000000 3.478619 3.484239 3.529699 3.756895 1.783943 2.392721 4.003005 4.897379 2.205635 3.557860 3.071601 2.198202 0.983343 0.000000 4.939731 4.836000 4.876052 3.597232 3.220123 3.703210 3.954286 4.874248 3.750439 3.519411 3.170381 2.249942 0.965298 1.548654 0.000000 3.958710 3.447496 4.713206 4.820056 2.827931 3.494460 2.815433 3.245187 3.105616 3.047791 3.872451 3.905828 4.312224 3.654946 4.572791 0.000000 3.424652 3.109036 4.141620 4.765829 1.864361 2.528029 3.202636 3.835047 2.260351 3.279427 3.801938 3.597833 3.650242 2.871270 3.950583 0.977170 0.000000 4.491887 3.891009 5.122126 4.252340 3.217657 3.959889 1.843831 2.333573 3.600690 2.192686 3.345871 3.452346 4.042504 3.566966 4.176877 0.979812 1.552333 0.000000 2.753125 1.776877 3.211992 3.521511 3.699789 4.591658 3.781287 3.984081 3.247261 3.268088 2.809293 3.212853 4.293641 3.965051 4.981319 2.838966 2.990601 3.002105 0.000000 3.116937 2.207012 3.362628 2.545467 3.713609 4.664059 3.302194 3.577496 3.385983 2.600368 1.849057 2.346551 3.658712 3.527326 4.319217 3.086859 3.156919 2.967107 0.978122 0.000000 2.977643 2.132046 3.621905 3.899037 3.258536 4.122934 3.279782 3.531405 2.999407 2.992593 3.045765 3.343561 4.241073 3.769491 4.808867 1.878449 2.159709 2.151153 0.980039 1.532109 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7203,-.4967,-.7608;1.8675,-.8686,-1.0892;2.937,.2194,-1.3704;-1.6903,1.2932,-2.2108;1.4826,.4683,1.4841;2.0858,.6759,2.2084;-2.7713,-.3526,.5849;-3.3688,-1.0238,.2326;2.0459,.1584,.7357;-2.3618,.063,-.2044;-1.3089,.8115,-1.4667;-.8099,1.4746,-.9313;.0987,2.4702,.1837;.5905,1.8157,.7284;-.5209,2.8923,.7918;-.4003,-1.6396,1.3903;.23,-.9108,1.5532;-1.2559,-1.1984,1.2077;.2424,-1.5288,-1.3728;-.2848,-.7255,-1.5559;.027,-1.7246,-.437; 1.2966905 0.9731622 0.8820331 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360975428160 -535.360975428 1 5.335114321659e+02 -2.046116339532e+03 5.871041183523e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT41.300S Mon Apr 24 17:05:19 2023 -19.13058 -19.12920 -19.12566 -19.12358 -19.12310 -19.11439 -19.11127 -1.02838 -1.02063 -1.01451 -1.01028 -1.00232 -1.00171 -0.98998 -0.54565 -0.54281 -0.53301 -0.52774 -0.52633 -0.52080 -0.51898 -0.43343 -0.42982 -0.40994 -0.39990 -0.39301 -0.38731 -0.37209 -0.33148 -0.32989 -0.32519 -0.32354 -0.32169 -0.31634 -0.31114 0.00666 0.04331 0.05570 0.05787 0.08313 0.08869 0.10559 0.11405 0.11842 0.13876 0.14415 0.15057 0.15244 0.15513 0.16193 0.17151 0.17844 0.18917 0.19897 0.20283 0.21208 0.21298 0.22565 0.23356 0.24020 0.24907 0.25749 0.26525 0.26704 0.26990 0.27622 0.27969 0.28244 0.29032 0.31050 0.36871 0.37966 0.38884 0.42277 0.45642 0.46610 0.47644 0.50441 0.51358 0.52546 0.53827 0.55804 0.56690 0.57151 0.58186 0.58905 0.61989 0.62396 0.64231 0.64641 0.67272 0.91855 0.94316 0.95808 0.96830 0.97985 0.98741 1.01063 1.01875 1.03096 1.04155 1.04562 1.05018 1.05866 1.06797 1.08543 1.08946 1.09531 1.10220 1.10943 1.12704 1.14283 1.20803 1.23182 1.25797 1.27045 1.27969 1.29176 1.31530 1.31690 1.33201 1.34201 1.36407 1.36954 1.39085 1.40582 1.42435 1.42969 1.45396 1.46093 1.48688 1.51387 1.54713 1.55271 1.57392 1.59948 1.61750 1.65027 1.67404 1.68422 1.68933 1.73705 1.74630 1.78181 1.78939 1.81931 1.84898 2.01302 2.02309 2.03317 2.04913 2.05828 2.21652 2.25487 2.28933 2.29591 2.32085 2.34875 2.36853 2.38647 2.43589 2.55263 2.56887 2.57648 2.59663 2.60950 2.67776 2.69031 2.71053 2.72782 2.73620 2.75784 2.77843 2.81362 2.83560 3.06137 3.07542 3.08805 3.09109 3.10088 3.11644 3.12458 3.13629 3.14419 3.15055 3.15713 3.17193 3.18577 3.20004 3.30069 3.31062 3.31419 3.31985 3.32809 3.34292 3.38844 3.68697 3.69287 3.69696 3.71357 3.72658 3.73899 3.79414 3.89463 3.90585 3.90937 3.91900 3.93209 3.94042 3.96210 4.99963 5.00976 5.01543 5.02668 5.04263 5.05001 5.05619 5.33708 5.37603 5.39769 5.43081 5.44221 5.47055 5.48966 5.64622 5.65355 5.66380 5.67225 5.67413 5.72876 5.74408 49.87008 49.87875 49.89820 49.90796 49.93245 49.93354 49.96772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.733795 0.411958 0.314905 0.347641 -0.741649 0.343327 -0.728921 0.316984 0.414250 0.405663 -0.761183 0.416887 -0.712731 0.401595 0.313465 -0.767002 0.374814 0.397269 -0.732333 0.380080 0.338777 -0.00000 -1.2261 6.5263 -1.0052 6.7161 -40.9675 -55.3007 -43.6441 4.7755 10.9025 0.9095 5.6700 -8.6633 2.9933 4.7755 10.9025 0.9095 -18.6938 29.6036 -6.1093 -23.5461 9.2231 -11.7695 13.5108 37.5016 6.1191 1.0094 -805.0715 -599.6306 -380.2970 125.9794 71.1303 -37.4743 30.8709 62.9639 -6.8305 -207.9221 -156.3938 -176.1929 -20.1796 15.0344 -3.4332 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3609754 RMSD=6.170e-09 Dipole=1.0429581,-1.0083629,-2.2084594 Quadrupole=9.4208945,-6.421168,-2.9997264,-0.2547464,6.0103667,-2.2780736 PG=C01 [X(H14O7)] 0 -1.1512100631 2.546200666 -0.641857858 0 -0.4419052768 2.2937079436 -0.0042707594 0 -0.6875654114 2.8205033506 -1.4425602926 0 2.965669222 -0.2473142914 -0.7261348572 0 -1.9694718398 -0.0612388558 -0.8279444455 0 -2.8616376652 -0.1702565806 -1.179453285 0 1.175117584 -2.1537030406 1.4767273672 0 1.6958108264 -2.1069550453 2.2880057079 0 -1.7863466919 0.9082646611 -0.8348237478 0 1.6086347603 -1.5255500855 0.8595998533 0 2.0741847193 -0.2751284478 -0.3578745732 0 1.4701969923 -0.5017868262 -1.1056684458 0 0.2254276015 -0.9260122913 -2.2592284679 0 -0.6086821949 -0.6907080175 -1.7946259149 0 0.2046930275 -1.8870563048 -2.3473484593 0 -1.1141102393 -0.5516673583 1.8225329918 0 -1.4982758429 -0.4780786457 0.9270653427 0 -0.3756911978 -1.1889634764 1.729675537 0 0.6531769234 1.5811527201 1.2000349567 0 1.2545528176 1.0419261548 0.6483977395 0 0.0259150141 0.917151742 1.5551706947 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1512,2.5462,-.6419;-.4419,2.2937,-.0043;-.6876,2.8205,-1.4426;2.9657,-.2473,-.7261;-1.9695,-.0612,-.8279;-2.8616,-.1703,-1.1795;1.1751,-2.1537,1.4767;1.6958,-2.107,2.288;-1.7863,.9083,-.8348;1.6086,-1.5255,.8596;2.0742,-.2751,-.3579;1.4702,-.5018,-1.1057;.2254,-.926,-2.2592;-.6087,-.6907,-1.7946;.2047,-1.8871,-2.3473;-1.1141,-.5517,1.8225;-1.4983,-.4781,.9271;-.3757,-1.189,1.7297;.6532,1.5812,1.2;1.2546,1.0419,.6484;.0259,.9172,1.5552; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF41 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.1494580691 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0182397445 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986602 0.000000 0.965056 1.551302 0.000000 4.975894 4.311548 4.823991 0.000000 2.739146 2.925350 3.213328 4.939697 0.000000 3.254798 3.647914 3.706813 5.845421 0.965092 0.000000 5.655908 4.958587 6.060904 3.419502 4.424744 5.223480 0.000000 6.192050 5.402795 6.624006 3.762426 5.227657 6.045197 0.965132 0.000000 1.767334 2.101617 2.287645 4.891710 0.986671 1.561483 4.846564 5.564983 0.000000 5.142983 4.420149 5.427767 2.447444 4.218395 5.096851 0.981509 1.544660 4.507818 0.000000 4.294615 3.613124 4.287977 0.964953 4.076503 5.004831 2.775451 3.240284 4.065907 1.806249 0.000000 4.046866 3.561461 3.975808 1.563726 3.478870 4.345129 3.079719 3.760916 3.559028 2.220256 0.987609 0.000000 4.070293 3.987075 3.941685 3.212465 2.759346 3.356643 4.045553 4.922803 3.072578 3.464072 2.730696 1.749320 0.000000 3.478619 3.484239 3.529699 3.756895 1.783943 2.392721 4.003005 4.897379 2.205635 3.557860 3.071601 2.198202 0.983343 0.000000 4.939731 4.836000 4.876052 3.597232 3.220123 3.703210 3.954286 4.874248 3.750439 3.519411 3.170381 2.249942 0.965298 1.548654 0.000000 3.958710 3.447496 4.713206 4.820056 2.827931 3.494460 2.815433 3.245187 3.105616 3.047791 3.872451 3.905828 4.312224 3.654946 4.572791 0.000000 3.424652 3.109036 4.141620 4.765829 1.864361 2.528029 3.202636 3.835047 2.260351 3.279427 3.801938 3.597833 3.650242 2.871270 3.950583 0.977170 0.000000 4.491887 3.891009 5.122126 4.252340 3.217657 3.959889 1.843831 2.333573 3.600690 2.192686 3.345871 3.452346 4.042504 3.566966 4.176877 0.979812 1.552333 0.000000 2.753125 1.776877 3.211992 3.521511 3.699789 4.591658 3.781287 3.984081 3.247261 3.268088 2.809293 3.212853 4.293641 3.965051 4.981319 2.838966 2.990601 3.002105 0.000000 3.116937 2.207012 3.362628 2.545467 3.713609 4.664059 3.302194 3.577496 3.385983 2.600368 1.849057 2.346551 3.658712 3.527326 4.319217 3.086859 3.156919 2.967107 0.978122 0.000000 2.977643 2.132046 3.621905 3.899037 3.258536 4.122934 3.279782 3.531405 2.999407 2.992593 3.045765 3.343561 4.241073 3.769491 4.808867 1.878449 2.159709 2.151153 0.980039 1.532109 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7203,-.4967,-.7608;1.8675,-.8686,-1.0892;2.937,.2194,-1.3704;-1.6903,1.2932,-2.2108;1.4826,.4683,1.4841;2.0858,.6759,2.2084;-2.7713,-.3526,.5849;-3.3688,-1.0238,.2326;2.0459,.1584,.7357;-2.3618,.063,-.2044;-1.3089,.8115,-1.4667;-.8099,1.4746,-.9313;.0987,2.4702,.1837;.5905,1.8157,.7284;-.5209,2.8923,.7918;-.4003,-1.6396,1.3903;.23,-.9108,1.5532;-1.2559,-1.1984,1.2077;.2424,-1.5288,-1.3728;-.2848,-.7255,-1.5559;.027,-1.7246,-.437; 1.2966905 0.9731622 0.8820331 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360975428159 -535.360975428 1 5.335114321659e+02 -2.046116339532e+03 5.871041183523e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7798 159.37 0.0484 0.000 35 36 0.69191 -535.075072392 2 Singlet-A 7.9019 156.90 0.0467 0.000 34 36 0.68393 3 Singlet-A 7.9814 155.34 0.0313 0.000 31 36 -0.16607 32 36 0.35992 33 36 0.55042 4 Singlet-A 8.0266 154.47 0.0222 0.000 30 36 0.12082 31 36 -0.12204 32 36 0.54032 33 36 -0.36413 33 37 -0.12219 5 Singlet-A 8.0959 153.14 0.0413 0.000 31 36 0.64245 31 37 -0.12960 32 36 0.18053 6 Singlet-A 8.2082 151.05 0.1827 0.000 30 36 0.66074 7 Singlet-A 8.2473 150.33 0.1415 0.000 29 36 0.67436 30 37 0.10712 8 Singlet-A 8.8412 140.23 0.0025 0.000 33 36 -0.10689 35 37 0.65907 9 Singlet-A 8.9929 137.87 0.0292 0.000 31 36 -0.10031 31 37 -0.13491 33 37 -0.20515 34 37 0.58002 35 38 0.15286 10 Singlet-A 9.0161 137.51 0.0113 0.000 32 37 -0.20392 33 36 -0.14274 33 37 0.50469 33 38 -0.15357 34 37 0.26002 35 37 -0.16860 11 Singlet-A 9.1331 135.75 0.0020 0.000 31 36 0.12651 31 37 0.30109 32 37 0.48324 33 37 0.17162 34 37 0.19232 12 Singlet-A 9.1552 135.42 0.0300 0.000 33 37 0.15647 34 37 -0.10337 35 38 0.48503 35 39 -0.38471 35 41 0.11889 13 Singlet-A 9.1961 134.82 0.0423 0.000 29 37 0.17354 30 37 -0.21483 31 37 0.36241 31 38 0.10850 32 37 -0.31264 32 39 0.13822 34 37 0.12270 34 38 -0.12361 34 39 -0.12169 35 39 -0.19788 14 Singlet-A 9.2181 134.50 0.0477 0.000 28 36 -0.12555 31 37 0.27705 34 38 0.25406 34 39 0.14568 35 38 0.36200 35 39 0.36508 15 Singlet-A 9.2431 134.14 0.0119 0.000 28 36 0.18915 29 37 -0.12382 30 37 0.38559 30 39 -0.15043 31 37 0.21600 31 38 0.11111 32 38 -0.21789 33 37 -0.10995 33 38 -0.16385 34 39 0.12118 35 38 -0.11382 35 39 -0.15326 16 Singlet-A 9.2914 133.44 0.0290 0.000 29 36 -0.12737 29 37 0.13397 29 38 0.15008 30 37 0.33015 31 38 -0.22136 32 38 0.39799 33 38 0.18719 33 39 0.10353 35 39 -0.10601 17 Singlet-A 9.3206 133.02 0.0070 0.000 28 36 0.31088 29 37 0.38092 34 38 0.35291 34 39 0.19066 35 38 -0.12497 35 39 -0.12468 18 Singlet-A 9.3406 132.74 0.0245 0.000 28 36 -0.18569 29 37 -0.29497 29 39 0.11715 32 37 -0.12864 34 38 0.45624 34 39 -0.12047 35 39 -0.26126 19 Singlet-A 9.3844 132.12 0.0008 0.000 29 37 -0.18040 30 37 -0.21411 31 37 0.10296 31 38 -0.10280 34 38 -0.11910 34 39 0.56378 35 38 -0.13327 20 Singlet-A 9.4040 131.84 0.0293 0.000 28 36 0.37944 29 37 -0.17486 29 39 0.13186 30 39 0.10077 31 37 0.18465 31 38 -0.15122 32 37 -0.18300 33 38 0.21985 33 39 -0.25086 34 39 -0.11860 35 39 0.12070 PT1546.800S Mon Apr 24 17:08:33 2023 -19.13058 -19.12920 -19.12566 -19.12358 -19.12310 -19.11439 -19.11127 -1.02838 -1.02063 -1.01451 -1.01028 -1.00232 -1.00171 -0.98998 -0.54565 -0.54281 -0.53301 -0.52774 -0.52633 -0.52080 -0.51898 -0.43343 -0.42982 -0.40994 -0.39990 -0.39301 -0.38731 -0.37209 -0.33148 -0.32989 -0.32519 -0.32354 -0.32169 -0.31634 -0.31114 0.00666 0.04331 0.05570 0.05787 0.08313 0.08869 0.10559 0.11405 0.11842 0.13876 0.14415 0.15057 0.15244 0.15513 0.16193 0.17151 0.17844 0.18917 0.19897 0.20283 0.21208 0.21298 0.22565 0.23356 0.24020 0.24907 0.25749 0.26525 0.26704 0.26990 0.27622 0.27969 0.28244 0.29032 0.31050 0.36871 0.37966 0.38884 0.42277 0.45642 0.46610 0.47644 0.50441 0.51358 0.52546 0.53827 0.55804 0.56690 0.57151 0.58186 0.58905 0.61989 0.62396 0.64231 0.64641 0.67272 0.91855 0.94316 0.95808 0.96830 0.97985 0.98741 1.01063 1.01875 1.03096 1.04155 1.04562 1.05018 1.05866 1.06797 1.08543 1.08946 1.09531 1.10220 1.10943 1.12704 1.14283 1.20803 1.23182 1.25797 1.27045 1.27969 1.29176 1.31530 1.31690 1.33201 1.34201 1.36407 1.36954 1.39085 1.40582 1.42435 1.42969 1.45396 1.46093 1.48688 1.51387 1.54713 1.55271 1.57392 1.59948 1.61750 1.65027 1.67404 1.68422 1.68933 1.73705 1.74630 1.78181 1.78939 1.81931 1.84898 2.01302 2.02309 2.03317 2.04913 2.05828 2.21652 2.25487 2.28933 2.29591 2.32085 2.34875 2.36853 2.38647 2.43589 2.55263 2.56887 2.57648 2.59663 2.60950 2.67776 2.69031 2.71053 2.72782 2.73620 2.75784 2.77843 2.81362 2.83560 3.06137 3.07542 3.08805 3.09109 3.10088 3.11644 3.12458 3.13629 3.14419 3.15055 3.15713 3.17193 3.18577 3.20004 3.30069 3.31062 3.31419 3.31985 3.32809 3.34292 3.38844 3.68697 3.69287 3.69696 3.71357 3.72658 3.73899 3.79414 3.89463 3.90585 3.90937 3.91900 3.93209 3.94042 3.96210 4.99963 5.00976 5.01543 5.02668 5.04263 5.05001 5.05619 5.33708 5.37603 5.39769 5.43081 5.44221 5.47055 5.48966 5.64622 5.65355 5.66380 5.67225 5.67413 5.72876 5.74408 49.87008 49.87875 49.89820 49.90796 49.93245 49.93354 49.96772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.733795 0.411958 0.314905 0.347641 -0.741649 0.343327 -0.728921 0.316984 0.414250 0.405663 -0.761183 0.416887 -0.712731 0.401595 0.313465 -0.767002 0.374814 0.397269 -0.732333 0.380080 0.338777 0.00000 -1.2261 6.5263 -1.0052 6.7161 -40.9675 -55.3007 -43.6441 4.7755 10.9025 0.9095 5.6700 -8.6633 2.9933 4.7755 10.9025 0.9095 -18.6938 29.6036 -6.1093 -23.5461 9.2231 -11.7695 13.5108 37.5016 6.1191 1.0094 -805.0715 -599.6306 -380.2970 125.9794 71.1303 -37.4743 30.8709 62.9639 -6.8305 -207.9221 -156.3938 -176.1929 -20.1796 15.0344 -3.4332 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3609754 RMSD=6.170e-09 PG=C01 [X(H14O7)] 0 -1.1512100631 2.546200666 -0.641857858 0 -0.4419052768 2.2937079436 -0.0042707594 0 -0.6875654114 2.8205033506 -1.4425602926 0 2.965669222 -0.2473142914 -0.7261348572 0 -1.9694718398 -0.0612388558 -0.8279444455 0 -2.8616376652 -0.1702565806 -1.179453285 0 1.175117584 -2.1537030406 1.4767273672 0 1.6958108264 -2.1069550453 2.2880057079 0 -1.7863466919 0.9082646611 -0.8348237478 0 1.6086347603 -1.5255500855 0.8595998533 0 2.0741847193 -0.2751284478 -0.3578745732 0 1.4701969923 -0.5017868262 -1.1056684458 0 0.2254276015 -0.9260122913 -2.2592284679 0 -0.6086821949 -0.6907080175 -1.7946259149 0 0.2046930275 -1.8870563048 -2.3473484593 0 -1.1141102393 -0.5516673583 1.8225329918 0 -1.4982758429 -0.4780786457 0.9270653427 0 -0.3756911978 -1.1889634764 1.729675537 0 0.6531769234 1.5811527201 1.2000349567 0 1.2545528176 1.0419261548 0.6483977395 0 0.0259150141 0.917151742 1.5551706947 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1512,2.5462,-.6419;-.4419,2.2937,-.0043;-.6876,2.8205,-1.4426;2.9657,-.2473,-.7261;-1.9695,-.0612,-.8279;-2.8616,-.1703,-1.1795;1.1751,-2.1537,1.4767;1.6958,-2.107,2.288;-1.7863,.9083,-.8348;1.6086,-1.5255,.8596;2.0742,-.2751,-.3579;1.4702,-.5018,-1.1057;.2254,-.926,-2.2592;-.6087,-.6907,-1.7946;.2047,-1.8871,-2.3473;-1.1141,-.5517,1.8225;-1.4983,-.4781,.9271;-.3757,-1.189,1.7297;.6532,1.5812,1.2;1.2546,1.0419,.6484;.0259,.9172,1.5552; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF41 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 390.1494580691 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0182397445 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986602 0.000000 0.965056 1.551302 0.000000 4.975894 4.311548 4.823991 0.000000 2.739146 2.925350 3.213328 4.939697 0.000000 3.254798 3.647914 3.706813 5.845421 0.965092 0.000000 5.655908 4.958587 6.060904 3.419502 4.424744 5.223480 0.000000 6.192050 5.402795 6.624006 3.762426 5.227657 6.045197 0.965132 0.000000 1.767334 2.101617 2.287645 4.891710 0.986671 1.561483 4.846564 5.564983 0.000000 5.142983 4.420149 5.427767 2.447444 4.218395 5.096851 0.981509 1.544660 4.507818 0.000000 4.294615 3.613124 4.287977 0.964953 4.076503 5.004831 2.775451 3.240284 4.065907 1.806249 0.000000 4.046866 3.561461 3.975808 1.563726 3.478870 4.345129 3.079719 3.760916 3.559028 2.220256 0.987609 0.000000 4.070293 3.987075 3.941685 3.212465 2.759346 3.356643 4.045553 4.922803 3.072578 3.464072 2.730696 1.749320 0.000000 3.478619 3.484239 3.529699 3.756895 1.783943 2.392721 4.003005 4.897379 2.205635 3.557860 3.071601 2.198202 0.983343 0.000000 4.939731 4.836000 4.876052 3.597232 3.220123 3.703210 3.954286 4.874248 3.750439 3.519411 3.170381 2.249942 0.965298 1.548654 0.000000 3.958710 3.447496 4.713206 4.820056 2.827931 3.494460 2.815433 3.245187 3.105616 3.047791 3.872451 3.905828 4.312224 3.654946 4.572791 0.000000 3.424652 3.109036 4.141620 4.765829 1.864361 2.528029 3.202636 3.835047 2.260351 3.279427 3.801938 3.597833 3.650242 2.871270 3.950583 0.977170 0.000000 4.491887 3.891009 5.122126 4.252340 3.217657 3.959889 1.843831 2.333573 3.600690 2.192686 3.345871 3.452346 4.042504 3.566966 4.176877 0.979812 1.552333 0.000000 2.753125 1.776877 3.211992 3.521511 3.699789 4.591658 3.781287 3.984081 3.247261 3.268088 2.809293 3.212853 4.293641 3.965051 4.981319 2.838966 2.990601 3.002105 0.000000 3.116937 2.207012 3.362628 2.545467 3.713609 4.664059 3.302194 3.577496 3.385983 2.600368 1.849057 2.346551 3.658712 3.527326 4.319217 3.086859 3.156919 2.967107 0.978122 0.000000 2.977643 2.132046 3.621905 3.899037 3.258536 4.122934 3.279782 3.531405 2.999407 2.992593 3.045765 3.343561 4.241073 3.769491 4.808867 1.878449 2.159709 2.151153 0.980039 1.532109 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7203,-.4967,-.7608;1.8675,-.8686,-1.0892;2.937,.2194,-1.3704;-1.6903,1.2932,-2.2108;1.4826,.4683,1.4841;2.0858,.6759,2.2084;-2.7713,-.3526,.5849;-3.3688,-1.0238,.2326;2.0459,.1584,.7357;-2.3618,.063,-.2044;-1.3089,.8115,-1.4667;-.8099,1.4746,-.9313;.0987,2.4702,.1837;.5905,1.8157,.7284;-.5209,2.8923,.7918;-.4003,-1.6396,1.3903;.23,-.9108,1.5532;-1.2559,-1.1984,1.2077;.2424,-1.5288,-1.3728;-.2848,-.7255,-1.5559;.027,-1.7246,-.437; 1.2966905 0.9731622 0.8820331 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.76D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366507049574 -535.380107642713 -0.013600593139 -535.380171656900 -0.000064014188 -535.380183823949 -0.000012167049 -535.380190479777 -0.000006655828 -535.380190527332 -0.000000047554 -535.380190540359 -0.000000013028 -535.380190540599 -0.000000000240 -535.380190541 8 5.334639651314e+02 -2.046261328364e+03 5.872773591063e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT477.100S Mon Apr 24 17:09:33 2023 -19.13021 -19.12889 -19.12545 -19.12329 -19.12289 -19.11418 -19.11115 -1.02739 -1.01966 -1.01339 -1.00915 -1.00126 -1.00051 -0.98877 -0.54453 -0.54171 -0.53187 -0.52661 -0.52514 -0.51961 -0.51782 -0.43346 -0.42986 -0.41015 -0.40015 -0.39328 -0.38738 -0.37235 -0.33171 -0.33010 -0.32537 -0.32375 -0.32194 -0.31654 -0.31136 0.00561 0.04169 0.05428 0.05598 0.08152 0.08717 0.10421 0.11314 0.11739 0.13779 0.14305 0.14866 0.15087 0.15355 0.16009 0.16958 0.17581 0.18706 0.19541 0.19879 0.20862 0.21025 0.22332 0.22925 0.23638 0.24521 0.25332 0.26050 0.26419 0.26711 0.27356 0.27657 0.27977 0.28826 0.30097 0.35214 0.36460 0.37652 0.40979 0.43315 0.44923 0.45531 0.48203 0.48774 0.49546 0.50860 0.51509 0.52738 0.53460 0.54460 0.54684 0.55219 0.56274 0.57347 0.57826 0.60848 0.61715 0.63668 0.64522 0.65649 0.66095 0.68731 0.70354 0.70733 0.72235 0.73509 0.74214 0.76132 0.77409 0.78225 0.81507 0.82004 0.82088 0.84628 0.84847 0.86159 0.86985 0.88868 0.89749 0.90347 0.90999 0.91954 0.93118 0.93710 0.94162 0.95703 0.96840 0.97181 0.97396 0.99279 1.00157 1.00901 1.01471 1.03367 1.04104 1.04990 1.06458 1.06931 1.07515 1.08285 1.08795 1.09965 1.10494 1.11311 1.12870 1.14757 1.15968 1.16383 1.18376 1.19524 1.22234 1.22445 1.24518 1.25195 1.26532 1.28199 1.29729 1.31208 1.32349 1.32818 1.35506 1.36930 1.37348 1.39370 1.40674 1.41814 1.44198 1.46511 1.47033 1.49477 1.51666 1.53612 1.54712 1.56402 1.56551 1.57710 1.58967 1.60172 1.62208 1.64854 1.65281 1.69805 1.70935 1.73223 1.77371 1.81906 1.84652 1.85673 1.90257 1.97858 2.04074 2.05948 2.10424 2.14961 2.18957 2.20252 2.21154 2.22939 2.26713 2.32662 2.33679 2.67606 2.69431 2.71092 2.72325 2.73744 2.76472 2.78044 2.80632 2.81493 2.84639 2.86213 2.88968 2.96830 3.00488 3.08900 3.11296 3.12601 3.13479 3.15238 3.18151 3.19975 3.21429 3.23328 3.24416 3.26534 3.28174 3.29382 3.31047 3.33575 3.33640 3.36506 3.39085 3.41510 3.41791 3.42357 3.44386 3.45643 3.46858 3.47650 3.48891 3.49943 3.50770 3.52325 3.53102 3.54562 3.57129 3.57556 3.58529 3.63245 3.79424 3.81112 3.83890 3.84410 3.85415 3.91236 3.97394 4.01527 4.01808 4.04410 4.05951 4.06944 4.11523 4.14109 4.15328 4.15621 4.16924 4.18701 4.20645 4.21642 4.26208 4.32928 4.33924 4.35633 4.36872 4.37696 4.38786 4.40495 4.63521 4.63839 4.64254 4.64505 4.65480 4.74341 4.75845 4.83939 4.85289 4.86283 4.87040 4.88368 4.89153 4.89434 5.01274 5.02106 5.04067 5.05537 5.06044 5.11964 5.14189 5.16596 5.17924 5.19198 5.21839 5.22556 5.23527 5.24981 5.26958 5.28020 5.28865 5.29439 5.30917 5.31928 5.33529 5.35870 5.36126 5.36760 5.38857 5.39033 5.39521 5.41224 5.41976 5.43957 5.44549 5.44839 5.46631 5.52243 5.55619 5.58193 5.58464 5.58784 5.59735 5.60389 5.60873 5.62642 5.63514 5.68591 5.69975 5.71782 5.72253 5.74212 5.76131 5.78155 5.79241 5.82960 5.86329 5.88272 5.90917 5.92808 6.93189 6.93666 6.95038 6.96577 6.99477 7.00151 7.00697 7.01567 7.02896 7.03527 7.07042 7.08020 7.10876 7.16155 14.35802 14.36674 14.36966 14.37551 14.37715 14.38236 14.38767 14.38991 14.39585 14.39807 14.40527 14.40749 14.44060 14.44848 14.45331 14.45609 14.46946 14.47187 14.48348 14.49689 14.50943 14.66831 14.66950 14.67294 14.68468 14.69316 14.69624 14.73116 15.05489 15.06185 15.06473 15.06583 15.07206 15.08507 15.08986 50.00168 50.00442 50.02087 50.02919 50.04800 50.07326 50.07663 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.791744 0.487965 0.289061 0.308025 -0.745001 0.301685 -0.763255 0.291010 0.465358 0.461192 -0.747861 0.467395 -0.777832 0.478163 0.293632 -0.841927 0.410519 0.435849 -0.792738 0.391602 0.378903 -0.00000 -1.1242 6.2858 -0.9535 6.4563 -40.6475 -54.3611 -43.2337 4.5337 10.5655 0.7719 5.4333 -8.2803 2.8471 4.5337 10.5655 0.7719 -17.1243 28.1399 -6.0489 -22.7808 8.5984 -10.8701 12.8355 36.2888 5.8205 1.0301 -798.0594 -590.4834 -378.0017 122.2009 67.6755 -36.9121 28.5440 62.7518 -6.5339 -206.8994 -155.8381 -173.4860 -19.9138 13.8326 -3.4679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF41 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3801905 RMSD=8.222e-09 Dipole=0.9864672,-0.9593782,-2.1351103 Quadrupole=9.1278186,-6.2508801,-2.8769385,-0.2897338,5.7097392,-2.1737081 PG=C01 [X(H14O7)] 0 -1.1512100631 2.546200666 -0.641857858 0 -0.4419052768 2.2937079436 -0.0042707594 0 -0.6875654114 2.8205033506 -1.4425602926 0 2.965669222 -0.2473142914 -0.7261348572 0 -1.9694718398 -0.0612388558 -0.8279444455 0 -2.8616376652 -0.1702565806 -1.179453285 0 1.175117584 -2.1537030406 1.4767273672 0 1.6958108264 -2.1069550453 2.2880057079 0 -1.7863466919 0.9082646611 -0.8348237478 0 1.6086347603 -1.5255500855 0.8595998533 0 2.0741847193 -0.2751284478 -0.3578745732 0 1.4701969923 -0.5017868262 -1.1056684458 0 0.2254276015 -0.9260122913 -2.2592284679 0 -0.6086821949 -0.6907080175 -1.7946259149 0 0.2046930275 -1.8870563048 -2.3473484593 0 -1.1141102393 -0.5516673583 1.8225329918 0 -1.4982758429 -0.4780786457 0.9270653427 0 -0.3756911978 -1.1889634764 1.729675537 0 0.6531769234 1.5811527201 1.2000349567 0 1.2545528176 1.0419261548 0.6483977395 0 0.0259150141 0.917151742 1.5551706947