Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF66 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:.0574,.5389,-1.8104;.6941,.8084,-1.1225;.2344,-.4184,-1.9473;.8207,1.8894,.7696;-.9973,-1.1614,1.7459;-1.3889,-.5433,1.093;-1.9443,.6713,-.0588;-1.2787,.5935,-.7913;-.5678,-.5877,2.3878;-2.8121,.6081,-.4694;1.5349,1.2733,.5118;1.3,.4511,.9525;.5758,-2.1273,-2.0697;.7743,-2.2883,-1.1192;1.4313,-2.1691,-2.5064;1.0864,-2.4385,.5714;1.8364,-1.8505,.7049;.3294,-1.9728,.9978;-.6891,2.8772,1.0784;-1.2711,2.1806,.7177;-.6379,3.5287,.3725; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071412/Gau-5552.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071412/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF6 #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/ CONF66 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 14 16 16 19 19 2 3 8 11 13 11 19 6 9 18 7 8 10 20 12 14 15 16 17 18 20 21 0.9753 0.9831 1.6812 1.8958 1.747 0.9778 1.8305 0.9807 0.9621 1.7257 1.7635 0.9928 0.9622 1.826 0.962 0.9843 0.9614 1.7257 0.9624 0.9858 0.9767 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 9 6 6 6 8 8 10 2 2 4 3 3 14 14 14 17 4 4 20 1 1 1 2 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 11 9 18 18 8 10 20 10 20 20 4 12 12 14 15 15 17 18 18 20 21 21 104.465 94.7223 105.0169 164.865 104.2732 108.3447 103.0851 102.5259 121.1701 100.1039 106.5374 97.5466 124.6279 93.3175 94.418 103.8526 97.5758 104.3797 104.5977 102.9252 104.1092 104.4581 92.542 101.408 104.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 11 5 1 13 5 7 1 11 5 1 13 5 7 3 4 6 8 14 18 20 3 4 6 8 14 18 20 13 19 7 7 16 16 19 13 19 7 7 16 16 19 5 1 4 4 2 1 11 5 1 4 4 2 1 11 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.5309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3529 174.0715 169.5569 175.542 180.1283 165.0996 182.1311 176.5381 180.0718 182.4432 178.7739 180.0896 178.8977 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 3 8 2 2 2 3 3 3 2 2 8 8 1 1 9 9 9 18 18 18 6 6 9 9 6 6 8 8 10 10 2 2 12 12 3 3 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 2 2 7 7 7 7 7 7 13 13 13 13 11 11 7 7 7 7 7 7 16 16 16 16 19 19 19 19 19 19 19 19 19 19 16 16 16 16 11 11 6 10 20 6 10 20 14 15 14 15 4 12 8 10 20 8 10 20 14 17 14 17 4 21 4 21 4 21 20 21 20 21 17 18 17 18 -98.6164 8.23 -61.044 169.2216 39.6101 44.2392 -85.4952 144.8934 35.5706 -71.3072 -62.5229 -169.4008 -48.5287 55.6543 102.0394 -139.0827 2.4954 -5.5824 113.2955 -105.1264 -21.4668 86.21 -131.5974 -23.9205 59.1423 159.0761 -44.0283 55.9056 -158.7904 -58.8566 40.6775 -63.6037 -53.3922 -157.6734 -60.9944 47.1642 45.3606 153.5192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 386.5577640562 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= 2.49D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 48 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00094 0.00184 0.00229 0.00430 0.00497 0.00679 0.00781 0.00884 0.01131 0.01189 0.01343 0.01544 0.01717 0.01945 0.02293 0.02755 0.03457 0.03776 0.04072 0.04387 0.04515 0.04706 0.05281 0.05514 0.05567 0.05829 0.06388 0.06529 0.06864 0.07120 0.07475 0.07717 0.08017 0.08198 0.08462 0.08986 0.10034 0.10833 0.11234 0.13430 0.16639 0.29961 0.45601 0.47979 0.48793 0.49465 0.50154 0.50447 0.51914 0.52219 0.55008 0.55096 0.55178 0.55248 0.56914 0.60356 -3.36233465e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85153 1.85577 3.31388 3.52641 3.40771 1.85531 3.45445 1.85422 1.82483 3.34827 3.40224 1.86820 1.82286 3.44213 1.82619 1.86136 1.82357 3.35675 1.82433 1.86215 1.85104 1.82380 1.81980 1.63966 1.81970 2.93544 1.82391 1.89152 1.88393 1.82368 2.19149 1.45825 1.86867 1.78971 2.25856 1.68206 1.69950 1.81848 1.71601 1.92827 1.83482 1.88856 1.85821 1.83354 1.64444 1.92777 1.83600 3.02764 3.00865 3.03684 2.89447 3.07665 3.14030 2.85882 3.16020 3.09312 3.13292 3.20714 3.08001 3.18741 3.23932 -1.54495 0.30165 -0.88679 3.01650 0.58302 0.93586 -1.44403 2.40567 0.49795 -1.40520 -1.18558 -3.08873 -0.86350 0.97364 1.70187 -2.41086 -0.06225 -0.27247 1.89799 -2.03659 -0.17306 1.83413 -2.14416 -0.13697 1.14687 3.05893 -0.65332 1.25875 -2.85385 -0.94178 0.51145 -1.35391 -1.19765 -3.06301 -1.21626 0.73561 0.76789 2.71975 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 0.00025 -0.00012 -0.00076 -0.00320 0.00230 0.00005 -0.00036 -0.00003 -0.00001 0.00059 0.00043 0.00004 -0.00003 0.00033 -0.00001 0.00003 0.00000 -0.00022 -0.00003 -0.00002 -0.00005 -0.00001 0.00032 0.00153 -0.00082 0.00331 -0.00065 -0.00295 0.00279 -0.00133 0.00154 -0.00151 0.00024 -0.00122 0.00138 -0.00052 0.00541 0.00015 -0.00419 -0.00174 0.00007 -0.00207 0.00363 0.00022 0.00243 -0.00156 0.00010 -0.00052 0.00053 -0.00343 0.00009 -0.00090 -0.00001 -0.00119 -0.00024 0.00163 0.00160 0.00024 0.00014 0.00302 0.00012 -0.03148 -0.03185 0.00527 0.00445 0.00347 0.00598 0.00516 0.00418 -0.00305 -0.00076 -0.00446 -0.00217 0.03466 0.03555 -0.00264 -0.00171 -0.00093 -0.00361 -0.00268 -0.00190 0.00306 0.00289 0.00364 0.00346 -0.00004 -0.00107 0.00128 0.00024 0.00149 0.00045 -0.00378 -0.00475 -0.00937 -0.01034 -0.00075 0.00019 -0.00447 -0.00354 -0.00029 0.00011 0.00082 0.00344 -0.00218 -0.00003 0.00030 0.00002 0.00001 -0.00055 -0.00026 -0.00002 0.00003 -0.00034 0.00001 -0.00002 0.00000 0.00015 0.00003 0.00001 0.00006 0.00001 -0.00030 -0.00158 0.00035 -0.00349 0.00075 0.00316 -0.00312 0.00130 -0.00149 0.00167 -0.00021 0.00141 -0.00171 0.00039 -0.00566 -0.00018 0.00438 0.00230 -0.00009 0.00223 -0.00377 -0.00021 -0.00232 0.00167 -0.00009 0.00080 -0.00062 0.00368 -0.00036 0.00097 -0.00026 0.00103 0.00031 -0.00168 -0.00165 -0.00056 -0.00010 -0.00312 0.00013 0.03368 0.03355 -0.00549 -0.00488 -0.00353 -0.00623 -0.00562 -0.00427 0.00299 0.00045 0.00450 0.00196 -0.03670 -0.03767 0.00278 0.00185 0.00082 0.00393 0.00300 0.00197 -0.00330 -0.00309 -0.00386 -0.00365 -0.00007 0.00109 -0.00134 -0.00018 -0.00164 -0.00048 0.00390 0.00482 0.00979 0.01071 0.00087 -0.00006 0.00529 0.00437 -0.00003 -0.00001 0.00006 0.00025 0.00012 0.00001 -0.00008 -0.00001 0.00000 0.00004 0.00017 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00047 -0.00013 0.00009 0.00021 -0.00032 -0.00003 0.00004 0.00017 0.00003 0.00019 -0.00034 -0.00008 -0.00026 -0.00003 0.00019 0.00057 -0.00000 0.00016 -0.00014 0.00000 0.00009 0.00010 0.00001 0.00027 -0.00007 0.00024 -0.00025 0.00006 -0.00027 -0.00015 0.00008 -0.00004 -0.00005 -0.00032 0.00003 -0.00009 0.00022 0.00221 0.00172 -0.00020 -0.00040 -0.00002 -0.00025 -0.00045 -0.00007 -0.00004 -0.00029 0.00002 -0.00022 -0.00203 -0.00211 0.00013 0.00014 -0.00013 0.00031 0.00032 0.00006 -0.00023 -0.00020 -0.00023 -0.00019 -0.00010 0.00001 -0.00005 0.00007 -0.00013 -0.00002 0.00012 0.00007 0.00042 0.00037 0.00012 0.00013 0.00082 0.00083 1.85150 1.85576 3.31395 3.52667 3.40783 1.85532 3.45437 1.85421 1.82483 3.34831 3.40241 1.86822 1.82287 3.44212 1.82620 1.86137 1.82358 3.35668 1.82433 1.86213 1.85104 1.82381 1.81979 1.63965 1.81923 2.93531 1.82399 1.89173 1.88361 1.82365 2.19152 1.45842 1.86870 1.78990 2.25821 1.68198 1.69924 1.81845 1.71620 1.92884 1.83482 1.88872 1.85807 1.83354 1.64453 1.92787 1.83600 3.02791 3.00858 3.03708 2.89422 3.07672 3.14003 2.85868 3.16027 3.09308 3.13287 3.20682 3.08004 3.18732 3.23954 -1.54274 0.30337 -0.88699 3.01610 0.58300 0.93561 -1.44448 2.40560 0.49790 -1.40548 -1.18556 -3.08895 -0.86553 0.97152 1.70200 -2.41072 -0.06238 -0.27215 1.89832 -2.03653 -0.17329 1.83394 -2.14438 -0.13716 1.14676 3.05894 -0.65336 1.25882 -2.85398 -0.94180 0.51157 -1.35383 -1.19723 -3.06264 -1.21614 0.73574 0.76871 2.72059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000980 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.569570e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 14 16 16 19 19 2 3 8 11 13 11 19 6 9 18 7 8 10 20 12 14 15 16 17 18 20 21 0.9798 0.982 1.7536 1.8661 1.8033 0.9818 1.828 0.9812 0.9657 1.7718 1.8004 0.9886 0.9646 1.8215 0.9664 0.985 0.965 1.7763 0.9654 0.9854 0.9795 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 9 6 6 6 8 8 10 2 2 4 3 3 14 14 14 17 4 4 20 1 1 1 2 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 11 9 18 18 8 10 20 10 20 20 4 12 12 14 15 15 17 18 18 20 21 21 104.2667 93.9455 104.261 168.1883 104.5021 108.3759 107.941 104.4894 125.5629 83.5515 107.0667 102.5426 129.4057 96.3751 97.374 104.1913 98.3201 110.4818 105.1275 108.2063 106.4675 105.054 94.2194 110.453 105.1948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 11 5 1 13 5 7 1 11 5 1 13 5 3 4 6 8 14 18 20 3 4 6 8 14 18 13 19 7 7 16 16 19 13 19 7 7 16 16 5 1 4 4 2 1 11 5 1 4 4 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.383 173.9979 165.841 176.2793 179.9261 163.7985 181.0659 177.2228 179.5031 183.7556 176.4714 182.6254 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 3 8 2 2 2 3 3 3 2 2 8 8 1 1 9 9 9 18 18 18 6 6 9 9 6 6 8 8 10 10 2 2 12 12 3 3 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 2 2 7 7 7 7 7 7 13 13 13 13 11 11 7 7 7 7 7 7 16 16 16 16 19 19 19 19 19 19 19 19 19 19 16 16 16 11 11 6 10 20 6 10 20 14 15 14 15 4 12 8 10 20 8 10 20 14 17 14 17 4 21 4 21 4 21 20 21 20 21 17 18 17 -88.5191 17.2833 -50.8094 172.8329 33.4046 53.6208 -82.7369 137.8348 28.5303 -80.5118 -67.9289 -176.971 -49.4749 55.7852 97.5099 -138.132 -3.5669 -15.6112 108.7469 -116.6881 -9.9153 105.088 -122.8511 -7.8477 65.7105 175.2638 -37.4324 72.1209 -163.5133 -53.96 29.3038 -77.5731 -68.6205 -175.4974 -69.6863 42.1472 43.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185163871 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:.0574,.5389,-1.8104;.6941,.8084,-1.1225;.2344,-.4184,-1.9473;.8208,1.8894,.7696;-.9973,-1.1614,1.7459;-1.3889,-.5433,1.093;-1.9443,.6713,-.0588;-1.2787,.5935,-.7913;-.5678,-.5877,2.3878;-2.8121,.6081,-.4694;1.5349,1.2733,.5118;1.3,.4511,.9525;.5758,-2.1273,-2.0697;.7743,-2.2883,-1.1192;1.4313,-2.1691,-2.5064;1.0864,-2.4385,.5714;1.8364,-1.8505,.7049;.3294,-1.9728,.9978;-.6891,2.8772,1.0784;-1.2711,2.1806,.7177;-.6379,3.5287,.3725; 0.000000 0.975286 0.000000 0.983096 1.548114 0.000000 3.010483 2.182844 3.612674 0.000000 4.080548 3.869001 3.963454 3.683223 0.000000 3.419453 3.327868 3.448790 3.302305 0.980731 0.000000 2.663146 2.848050 3.082257 3.132956 2.740865 1.763508 0.000000 1.681241 2.011898 2.156283 2.919490 3.097843 2.203428 0.992818 0.000000 4.391459 3.982966 4.411940 3.268448 0.962091 1.533855 3.076554 3.465166 0.000000 3.168129 3.572133 3.538203 4.046528 3.366372 2.406683 0.962154 1.566917 3.824958 0.000000 2.848697 1.895837 3.255849 0.977785 3.723319 3.490940 3.576688 3.174360 3.377008 4.505745 0.000000 3.030753 2.191036 3.209439 1.527071 2.916735 2.870358 3.405361 3.116230 2.574476 4.353842 0.962008 0.000000 2.728471 3.086984 1.746962 4.924994 4.238691 4.046244 4.269241 3.532161 4.852576 4.639112 4.375868 4.038099 0.000000 2.997532 3.097820 2.115212 4.585140 3.552108 3.552313 4.156267 3.553534 4.122200 4.655574 3.990513 3.474596 0.984299 0.000000 3.115385 3.365187 2.193264 5.251380 4.999573 4.853137 5.045115 4.232945 5.518202 5.465258 4.579408 4.341306 0.961409 1.539530 0.000000 3.949295 3.683213 3.339275 4.340637 2.711516 3.160935 4.387801 4.079703 3.075940 5.056054 3.739341 2.922476 2.707939 1.725678 3.108738 0.000000 3.898823 3.422596 3.413455 3.875886 3.096503 3.501759 4.608227 4.232683 3.194835 5.388165 3.144241 2.376168 3.060113 2.155717 3.252421 0.962388 0.000000 3.777340 3.516199 3.331455 3.899976 1.725744 2.237274 3.643732 3.517489 2.157684 4.322365 3.496616 2.611334 3.081240 2.186111 3.678573 0.985774 1.540021 0.000000 3.790734 3.322197 4.568168 1.830497 4.104972 3.491300 2.781085 3.009696 3.706017 3.471457 2.799942 3.139808 6.046061 5.801168 6.543091 5.627279 5.372924 4.956376 0.000000 3.294151 3.021822 4.015409 2.112634 3.507306 2.752095 1.825988 2.190000 3.308634 2.501329 2.956204 3.107544 5.453311 5.246857 6.051295 5.188016 5.089801 4.459861 0.976688 0.000000 3.766577 3.377749 4.660643 2.229961 4.900274 4.202838 3.171327 3.221810 4.583787 3.737011 3.134870 3.682903 6.279116 6.169077 6.710807 6.214560 5.930283 5.620738 0.961982 1.528868 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:-.084,-1.8797,-.2672;.177,-1.4696,.5783;-1.0408,-1.6721,-.3558;1.7031,-.1836,1.4627;-.1638,2.1815,-.6556;.3067,1.423,-1.062;1.206,.0141,-1.6243;.6996,-.7392,-1.222;.4199,2.471,.0523;1.289,-.1818,-2.5626;.8479,-.31,1.9197;.3216,.4437,1.6361;-2.7184,-1.195,-.4565;-2.6253,-.3057,-.0452;-3.1584,-1.7267,.2129;-2.3248,1.2317,.6788;-1.9875,.9975,1.5492;-1.5382,1.5758,.1944;3.1542,-.0116,.3603;2.596,.0279,-.4402;3.5008,-.9089,.3605; 1.4777089 0.8602220 0.7763057 -19.12750 -19.12531 -19.12529 -19.12275 -19.12267 -19.12101 -19.11350 -1.02996 -1.02174 -1.01672 -1.01342 -1.00857 -1.00052 -0.99295 -0.54557 -0.53337 -0.53258 -0.53006 -0.52892 -0.52802 -0.52170 -0.43029 -0.42278 -0.41466 -0.40352 -0.39761 -0.39166 -0.38116 -0.32929 -0.32656 -0.32446 -0.32336 -0.32163 -0.31772 -0.31526 0.00177 0.04065 0.05117 0.06025 0.08370 0.08929 0.10598 0.11522 0.12386 0.13492 0.14185 0.14772 0.15090 0.15937 0.16286 0.17734 0.18038 0.18779 0.19494 0.20487 0.21023 0.21503 0.21688 0.23559 0.23671 0.24425 0.25073 0.25129 0.26685 0.27310 0.27688 0.28410 0.28547 0.29734 0.30585 0.33172 0.38190 0.41200 0.43419 0.44501 0.47254 0.48541 0.49216 0.52018 0.52602 0.54712 0.55089 0.55476 0.57075 0.57911 0.60681 0.61265 0.62765 0.65082 0.65545 0.70110 0.91973 0.93172 0.95049 0.96111 0.96243 0.97227 0.98829 1.00643 1.00792 1.02672 1.04339 1.04871 1.05571 1.06642 1.07416 1.08949 1.09770 1.10395 1.10831 1.12465 1.13154 1.22018 1.22422 1.23636 1.24933 1.28887 1.29287 1.31292 1.32015 1.32319 1.34270 1.36161 1.37656 1.39354 1.41221 1.42664 1.43684 1.44325 1.46897 1.49479 1.52049 1.54864 1.57080 1.58601 1.61602 1.62831 1.63964 1.66684 1.69224 1.70099 1.72980 1.73764 1.75131 1.80666 1.81311 1.82477 2.02342 2.02935 2.04150 2.05085 2.05759 2.10932 2.26406 2.29157 2.30681 2.34127 2.36193 2.37865 2.43446 2.46364 2.57068 2.60027 2.60755 2.63740 2.64293 2.67096 2.69165 2.72870 2.73299 2.74818 2.75917 2.80322 2.82058 2.86477 3.05867 3.07923 3.09355 3.09717 3.10659 3.11677 3.12346 3.13484 3.14084 3.15289 3.17203 3.17509 3.19122 3.21415 3.30005 3.31155 3.32605 3.33178 3.34163 3.35508 3.36375 3.68011 3.69595 3.70397 3.71329 3.73036 3.75790 3.77891 3.89414 3.91577 3.91677 3.92012 3.92822 3.94712 3.95190 4.98795 5.00386 5.01669 5.03116 5.04246 5.04732 5.05922 5.33771 5.39689 5.40544 5.41396 5.41799 5.46830 5.47930 5.64634 5.66690 5.67638 5.67919 5.68659 5.70265 5.75726 49.87558 49.88131 49.90718 49.91093 49.93020 49.94224 49.98048 1-A. 1.9652 -0.3901 0.6458 2.1050 -54.8756 -55.5120 -46.7921 1.7706 -13.0518 3.4457 -2.4823 -3.1188 5.6011 1.7706 -13.0518 3.4457 11.0834 3.0896 -34.7470 12.7816 -48.0641 10.2860 0.9604 2.7709 18.2136 8.2350 -1168.8292 -576.3821 -338.7869 -22.2505 -70.2535 47.9599 18.9553 -71.9980 27.7967 -241.9078 -236.0728 -156.6417 -42.5832 -8.3389 -8.8642 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:.1144,.5583,-1.937;.6973,.8146,-1.1923;.2848,-.4011,-2.0586;.7692,1.7382,.8064;-.8811,-.8409,1.788;-1.3333,-.3404,1.0754;-2.0089,.6875,-.2394;-1.3483,.6184,-.9716;-.4576,-.1622,2.3288;-2.8826,.5885,-.6361;1.5074,1.2021,.4435;1.3904,.3327,.8489;.5702,-2.1816,-2.0764;.7871,-2.3007,-1.1231;1.3864,-2.388,-2.5481;1.0709,-2.4034,.6274;1.9169,-1.9806,.8212;.3938,-1.8286,1.0544;-.7546,2.6102,1.3155;-1.3436,2.0527,.7662;-.7908,3.4876,.915; 0.000000 0.979786 0.000000 0.982031 1.548740 0.000000 3.057316 2.202973 3.608266 0.000000 4.101785 3.756917 4.043405 3.215407 0.000000 3.460945 3.255744 3.527581 2.968758 0.981212 0.000000 2.721645 2.871929 3.123446 3.148943 2.778095 1.800390 0.000000 1.753632 2.066798 2.210896 2.983126 3.156392 2.260401 0.988611 0.000000 4.363915 3.832284 4.456197 2.726599 0.965658 1.539421 3.118364 3.506463 0.000000 3.267350 3.629914 3.610457 4.091277 3.453229 2.488372 0.964618 1.570857 3.903179 0.000000 2.832246 1.866097 3.213338 0.981789 3.418536 3.293628 3.618767 3.240048 3.045773 4.562221 0.000000 3.072483 2.208871 3.195964 1.537206 2.723774 2.814738 3.586818 3.300883 2.418677 4.530857 0.966378 0.000000 2.781078 3.126506 1.803283 4.869809 4.340251 4.116721 4.272971 3.569489 4.953838 4.655077 4.321778 3.943572 0.000000 3.047843 3.117409 2.176254 4.476152 3.659013 3.629354 4.186645 3.619960 4.247095 4.695880 3.904190 3.344746 0.984989 0.000000 3.266857 3.545395 2.323970 5.353421 5.131957 4.971833 5.130011 4.359171 5.669096 5.544324 4.674753 4.352211 0.964992 1.548392 0.000000 4.032750 3.715723 3.441194 4.156382 2.756575 3.199499 4.448581 4.188116 3.202125 5.116402 3.636452 2.763539 2.758786 1.776318 3.191215 0.000000 4.159627 3.654394 3.667614 3.891839 3.172160 3.649468 4.863644 4.542002 3.349237 5.635459 3.231054 2.372586 3.201574 2.271314 3.435023 0.965395 0.000000 3.837193 3.482304 3.426404 3.595069 1.771830 2.279979 3.711816 3.623149 2.264060 4.408484 3.286093 2.388847 3.155580 2.262456 3.778342 0.985407 1.548283 0.000000 3.942638 3.409024 4.640395 1.828015 3.485597 3.016411 2.772743 3.090421 2.966727 3.524884 2.803491 3.163168 6.018469 5.695691 6.670361 5.379772 5.334456 4.592426 0.000000 3.415639 3.087739 4.080785 2.136493 3.103347 2.413013 1.821495 2.253290 2.851787 2.545408 2.992603 3.231073 5.447283 5.202101 6.177202 5.070089 5.186631 4.262214 0.979527 0.000000 4.187390 3.714884 5.012152 2.346504 4.416532 3.869533 3.264511 3.478837 3.928220 3.896963 3.275298 3.836065 6.552937 6.336272 7.159359 6.184833 6.102564 5.448383 0.965115 1.544823 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:-.3334,-1.9811,.265;-.0211,-1.344,.9407;-1.2527,-1.696,.0701;1.5409,.1234,1.4504;.3398,1.8737,-.9648;.6337,.9799,-1.2434;1.2082,-.6944,-1.5722;.6217,-1.2696,-1.0221;.9825,2.1418,-.2957;1.2716,-1.105,-2.4428;.682,.0778,1.9239;.1527,.7797,1.5227;-2.8638,-.9802,-.309;-2.6556,-.0408,-.0983;-3.5157,-1.2476,.3503;-2.1349,1.6266,.224;-1.9972,1.7211,1.1748;-1.239,1.7216,-.1751;3.0189,.0913,.3752;2.5333,-.249,-.4046;3.6108,-.6247,.6368; 1.4785363 0.8838563 0.7860388 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= 2.69D-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 7.73151849e-01 -1.53468052e-01 2.54058490e-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 -0.000743466 0.001717391 -0.002055491 0.001924224 0.001065693 0.001670529 0.000251850 -0.001290635 -0.000713460 -0.002193432 0.002376554 0.001094811 -0.000535071 -0.002698210 -0.000106666 -0.001512411 0.001956188 -0.001691376 0.001082196 0.000428683 0.002031921 -0.000578064 0.000053587 -0.000963850 0.001314269 0.001855876 0.003285281 -0.002712371 -0.000122754 -0.000792817 0.002878465 0.000868683 -0.002760878 -0.000163609 -0.004214479 0.002386087 -0.003302049 -0.000248038 -0.002112507 0.000367764 -0.000849049 0.002593585 0.003164324 -0.000722175 -0.002632502 -0.000337046 -0.002217396 -0.000446202 0.003100757 0.001295751 0.000720853 -0.001416399 0.000387135 0.000841239 0.001550035 -0.000396066 0.002699201 -0.002307041 -0.002748617 -0.001148229 0.000167078 0.003501878 -0.001899530 0.004214479 0.001855863 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359264488120 -535.359292551671 -0.000028063551 -535.359292668675 -0.000000117004 -535.359292830949 -0.000000162274 -535.359292837410 -0.000000006461 -535.359292837512 -0.000000000102 -535.359292837605 -0.000000000093 -535.359292838 7 5.335005873352e+02 -2.039217448236e+03 5.833151686593e+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) PT9468.400S Mon Apr 24 14:48:15 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 -0.796682 0.357834 0.437301 0.393515 -0.697315 0.419366 -0.788511 0.429505 0.291282 0.345189 -0.677570 0.297396 -0.774379 0.441370 0.321112 -0.715742 0.303281 0.414357 -0.707531 0.396132 0.310092 -0.00000 -19.12985 -19.12570 -19.12563 -19.12360 -19.12256 -19.12199 -19.11277 -1.02774 -1.01839 -1.01426 -1.01182 -1.00687 -1.00063 -0.99210 -0.54729 -0.53381 -0.53115 -0.52969 -0.52889 -0.52668 -0.51968 -0.42770 -0.42235 -0.41533 -0.40265 -0.39367 -0.38686 -0.37866 -0.33068 -0.32712 -0.32460 -0.32312 -0.32135 -0.31786 -0.31449 0.00291 0.04026 0.05005 0.06442 0.07937 0.08885 0.10935 0.11547 0.12262 0.13129 0.14482 0.14596 0.14954 0.16350 0.16711 0.17126 0.18072 0.18735 0.19398 0.20323 0.20543 0.21446 0.22433 0.23323 0.23530 0.23905 0.24832 0.26018 0.26638 0.27335 0.27550 0.28502 0.28947 0.29952 0.30547 0.32561 0.36114 0.36928 0.41670 0.44107 0.47756 0.48421 0.50067 0.51451 0.52837 0.53446 0.55135 0.55431 0.56732 0.57658 0.59848 0.59932 0.62075 0.64043 0.65510 0.68381 0.92040 0.93092 0.95091 0.95533 0.97406 0.97717 0.99517 1.00486 1.01289 1.02688 1.04880 1.05176 1.06040 1.06295 1.07173 1.07785 1.08749 1.10005 1.10487 1.11654 1.12999 1.21347 1.23593 1.25581 1.25850 1.28669 1.29601 1.30318 1.30931 1.32123 1.33590 1.36157 1.37445 1.40131 1.41421 1.42656 1.43721 1.44697 1.46533 1.48635 1.51222 1.56069 1.58504 1.59017 1.61785 1.63689 1.64404 1.66004 1.68205 1.71276 1.72629 1.73262 1.75248 1.80638 1.81322 1.82467 2.02693 2.02879 2.04574 2.05206 2.05830 2.10540 2.21645 2.25996 2.28957 2.33158 2.33978 2.38827 2.40538 2.44706 2.53307 2.57240 2.57981 2.60389 2.61587 2.64942 2.69327 2.71343 2.72238 2.73853 2.76612 2.78226 2.80638 2.85016 3.06433 3.07834 3.08413 3.09009 3.10425 3.10806 3.12365 3.13169 3.13355 3.14445 3.16531 3.16825 3.18436 3.21334 3.29197 3.31153 3.32220 3.33100 3.33664 3.34972 3.36613 3.69073 3.69539 3.70073 3.70740 3.72224 3.74082 3.76792 3.89545 3.90144 3.90721 3.91222 3.92502 3.94127 3.94666 4.99070 4.99579 5.00642 5.01629 5.01959 5.04617 5.05877 5.33839 5.36968 5.39849 5.41118 5.42155 5.45941 5.48473 5.62945 5.65009 5.66343 5.67351 5.68442 5.69970 5.74790 49.86818 49.87545 49.89705 49.91196 49.91860 49.93421 49.96647 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 -0.781011 0.366438 0.415082 0.389329 -0.698348 0.408770 -0.776595 0.401127 0.301381 0.359926 -0.663977 0.289076 -0.765091 0.436809 0.322891 -0.713551 0.304255 0.409054 -0.723984 0.395478 0.322941 -0.00000 8.21780112e-01 -3.28835264e-02 3.39632808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0888 -0.0836 0.8633 2.2617 -43.8548 -56.0985 -48.8380 -3.0198 -11.7738 9.0639 5.7422 -6.5014 0.7591 -3.0198 -11.7738 9.0639 11.0715 11.6908 -32.4882 14.8159 -39.8498 30.1693 0.8917 -9.2622 10.7204 2.3284 -917.0045 -600.0485 -356.8375 -23.3812 -64.0151 21.3922 49.9674 -53.4388 44.3475 -258.3398 -214.2607 -140.1917 -21.9277 -19.1531 -29.9869 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3592928 4.323E-9 7.949E-6 8.1125792,-3.4089535,-4.7036258,-9.3902191,2.2513036,2.2375492 C01 [X(H14O7)] 0.023821 0.8297716 0.3204153 0.000003603 0.000004268 -0.000007177 -0.000001959 0.000002649 -0.000004217 -0.000012139 -0.000008907 0.000014492 -0.000008589 0.000004830 -0.000007584 -0.000002960 0.000011135 -0.000001878 -0.000001597 0.000001242 0.000005817 0.000001034 -0.000009999 -0.000010919 0.000012551 -0.000011323 -0.000007851 -0.000000480 0.000009474 0.000002586 -0.000001280 0.000010631 0.000001341 0.000014413 -0.000006814 -0.000002261 -0.000000473 -0.000000272 0.000001772 -0.000001449 -0.000000721 -0.000006311 0.000003639 -0.000005805 0.000019075 0.000001750 -0.000022123 0.000010899 -0.000008714 0.000009261 0.000001747 -0.000002839 -0.000002022 0.000008712 0.000002551 -0.000003254 0.000010359 0.000000153 0.000000231 -0.000014639 -0.000004194 0.000013718 -0.000002655 0.000006977 0.000003803 -0.000011308 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:.1144,.5583,-1.937;.6973,.8146,-1.1923;.2848,-.4011,-2.0586;.7692,1.7382,.8064;-.8811,-.8409,1.788;-1.3333,-.3404,1.0754;-2.0089,.6875,-.2394;-1.3483,.6184,-.9716;-.4576,-.1622,2.3288;-2.8826,.5885,-.6361;1.5074,1.2021,.4435;1.3904,.3327,.8489;.5702,-2.1816,-2.0765;.7871,-2.3007,-1.1231;1.3864,-2.388,-2.5481;1.0709,-2.4034,.6274;1.9169,-1.9806,.8212;.3938,-1.8286,1.0544;-.7546,2.6102,1.3155;-1.3436,2.0527,.7662;-.7908,3.4876,.915; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF66 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:.1144,.5583,-1.937;.6973,.8146,-1.1923;.2848,-.4011,-2.0586;.7692,1.7382,.8064;-.8811,-.8409,1.788;-1.3333,-.3404,1.0754;-2.0089,.6875,-.2394;-1.3483,.6184,-.9716;-.4576,-.1622,2.3288;-2.8826,.5885,-.6361;1.5074,1.2021,.4435;1.3904,.3327,.8489;.5702,-2.1816,-2.0764;.7871,-2.3007,-1.1231;1.3864,-2.388,-2.5481;1.0709,-2.4034,.6274;1.9169,-1.9806,.8212;.3938,-1.8286,1.0544;-.7546,2.6102,1.3155;-1.3436,2.0527,.7662;-.7908,3.4876,.915; Optimization 7H2O-solo/ CONF66 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/CONF66/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 14 16 16 19 19 2 3 8 11 13 11 19 6 9 18 7 8 10 20 12 14 15 16 17 18 20 21 0.9798 0.982 1.7536 1.8661 1.8033 0.9818 1.828 0.9812 0.9657 1.7718 1.8004 0.9886 0.9646 1.8215 0.9664 0.985 0.965 1.7763 0.9654 0.9854 0.9795 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 9 6 6 6 8 8 10 2 2 4 3 3 14 14 14 17 4 4 20 1 1 1 2 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 11 9 18 18 8 10 20 10 20 20 4 12 12 14 15 15 17 18 18 20 21 21 104.2667 93.9455 104.261 168.1883 104.5021 108.3759 107.941 104.4894 125.5629 83.5515 107.0667 102.5426 129.4057 96.3751 97.374 104.1913 98.3201 110.4818 105.1275 108.2063 106.4675 105.054 94.2194 110.453 105.1948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 11 5 1 13 5 7 1 11 5 1 13 5 7 3 4 6 8 14 18 20 3 4 6 8 14 18 20 13 19 7 7 16 16 19 13 19 7 7 16 16 19 5 1 4 4 2 1 11 5 1 4 4 2 1 11 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.4709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.383 173.9979 165.841 176.2793 179.9261 163.7985 181.0659 177.2228 179.5031 183.7556 176.4714 182.6254 185.5994 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 3 8 2 2 2 3 3 3 2 2 8 8 1 1 9 9 9 18 18 18 6 6 9 9 6 6 8 8 10 10 2 2 12 12 3 3 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 2 2 7 7 7 7 7 7 13 13 13 13 11 11 7 7 7 7 7 7 16 16 16 16 19 19 19 19 19 19 19 19 19 19 16 16 16 16 11 11 6 10 20 6 10 20 14 15 14 15 4 12 8 10 20 8 10 20 14 17 14 17 4 21 4 21 4 21 20 21 20 21 17 18 17 18 -88.5191 17.2833 -50.8094 172.8329 33.4046 53.6208 -82.7369 137.8348 28.5303 -80.5118 -67.9289 -176.971 -49.4749 55.7852 97.5099 -138.132 -3.5669 -15.6112 108.7469 -116.6881 -9.9153 105.088 -122.8511 -7.8477 65.7105 175.2638 -37.4324 72.1209 -163.5133 -53.96 29.3038 -77.5731 -68.6205 -175.4974 -69.6863 42.1472 43.9968 155.8303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00066 0.00080 0.00119 0.00137 0.00210 0.00291 0.00350 0.00400 0.00469 0.00540 0.00643 0.00740 0.00828 0.00911 0.00953 0.00995 0.01049 0.01134 0.01249 0.01284 0.01331 0.01364 0.01439 0.01548 0.01624 0.01661 0.01702 0.01769 0.01838 0.01937 0.01958 0.02016 0.02541 0.03882 0.04441 0.04996 0.06195 0.06409 0.06564 0.07521 0.09735 0.26025 0.41581 0.43576 0.44490 0.44835 0.45480 0.46316 0.46760 0.47599 0.52563 0.52586 0.52670 0.52745 0.52911 0.54655 Angle between quadratic step and forces= 70.10 degrees. 1 2 3 0.00082377 0.00000170 0.00000000 0.00000259 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85153 1.85577 3.31388 3.52641 3.40771 1.85531 3.45445 1.85422 1.82483 3.34827 3.40224 1.86820 1.82286 3.44213 1.82619 1.86136 1.82357 3.35675 1.82433 1.86215 1.85104 1.82380 1.81980 1.63966 1.81970 2.93544 1.82391 1.89152 1.88393 1.82368 2.19149 1.45825 1.86867 1.78971 2.25856 1.68206 1.69950 1.81848 1.71601 1.92827 1.83482 1.88856 1.85821 1.83354 1.64444 1.92777 1.83600 3.02764 3.00865 3.03684 2.89447 3.07665 3.14030 2.85882 3.16020 3.09312 3.13292 3.20714 3.08001 3.18741 3.23932 -1.54495 0.30165 -0.88679 3.01650 0.58302 0.93586 -1.44403 2.40567 0.49795 -1.40520 -1.18558 -3.08873 -0.86350 0.97364 1.70187 -2.41086 -0.06225 -0.27247 1.89799 -2.03659 -0.17306 1.83413 -2.14416 -0.13697 1.14687 3.05893 -0.65332 1.25875 -2.85385 -0.94178 0.51145 -1.35391 -1.19765 -3.06301 -1.21626 0.73561 0.76789 2.71975 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 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 -0.00002 0.00000 -0.00015 0.00066 -0.00001 0.00003 -0.00020 -0.00006 0.00001 0.00019 0.00030 0.00002 -0.00001 -0.00008 0.00000 0.00004 -0.00000 -0.00041 -0.00000 -0.00002 0.00004 -0.00000 -0.00008 0.00007 -0.00090 -0.00034 0.00000 -0.00029 0.00007 0.00100 0.00259 0.00010 0.00011 -0.00051 -0.00312 -0.00075 -0.00002 -0.00001 0.00035 0.00213 0.00001 0.00059 0.00040 0.00003 0.00005 -0.00042 0.00005 0.00011 0.00017 -0.00062 -0.00000 0.00020 -0.00054 -0.00006 -0.00013 0.00016 -0.00019 -0.00003 -0.00015 0.00003 0.00018 0.00458 0.00366 0.00009 -0.00427 0.00021 -0.00002 -0.00438 0.00010 -0.00009 -0.00084 0.00004 -0.00071 -0.00423 -0.00437 -0.00093 0.00243 -0.00033 -0.00073 0.00263 -0.00012 0.00091 0.00163 0.00111 0.00183 0.00029 -0.00015 -0.00080 -0.00124 0.00247 0.00203 0.00079 0.00076 0.00096 0.00092 -0.00023 0.00028 0.00230 0.00280 -0.00002 0.00000 -0.00015 0.00065 -0.00001 0.00003 -0.00020 -0.00006 0.00001 0.00019 0.00030 0.00002 -0.00001 -0.00008 0.00000 0.00004 -0.00000 -0.00041 -0.00000 -0.00002 0.00004 -0.00000 -0.00008 0.00007 -0.00090 -0.00034 0.00000 -0.00029 0.00007 0.00100 0.00259 0.00010 0.00010 -0.00051 -0.00312 -0.00076 -0.00002 -0.00001 0.00035 0.00213 0.00001 0.00059 0.00040 0.00003 0.00005 -0.00042 0.00005 0.00011 0.00017 -0.00062 -0.00000 0.00020 -0.00054 -0.00006 -0.00013 0.00016 -0.00019 -0.00003 -0.00015 0.00002 0.00018 0.00458 0.00366 0.00009 -0.00427 0.00021 -0.00002 -0.00438 0.00010 -0.00009 -0.00084 0.00004 -0.00071 -0.00423 -0.00437 -0.00094 0.00243 -0.00033 -0.00073 0.00263 -0.00012 0.00091 0.00163 0.00111 0.00183 0.00029 -0.00015 -0.00080 -0.00124 0.00247 0.00203 0.00079 0.00076 0.00096 0.00092 -0.00023 0.00028 0.00230 0.00280 1.85150 1.85577 3.31373 3.52707 3.40770 1.85534 3.45425 1.85416 1.82483 3.34846 3.40255 1.86822 1.82286 3.44205 1.82619 1.86139 1.82357 3.35635 1.82433 1.86213 1.85107 1.82380 1.81971 1.63973 1.81880 2.93510 1.82391 1.89122 1.88400 1.82468 2.19408 1.45835 1.86877 1.78920 2.25544 1.68131 1.69948 1.81847 1.71636 1.93040 1.83483 1.88915 1.85860 1.83357 1.64449 1.92735 1.83604 3.02775 3.00882 3.03622 2.89447 3.07685 3.13977 2.85877 3.16007 3.09328 3.13273 3.20711 3.07985 3.18744 3.23950 -1.54037 0.30531 -0.88670 3.01223 0.58323 0.93584 -1.44842 2.40577 0.49786 -1.40603 -1.18554 -3.08944 -0.86773 0.96927 1.70093 -2.40843 -0.06258 -0.27320 1.90062 -2.03671 -0.17214 1.83577 -2.14304 -0.13513 1.14716 3.05878 -0.65412 1.25750 -2.85137 -0.93975 0.51224 -1.35315 -1.19670 -3.06208 -1.21648 0.73588 0.77019 2.72255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.003751 0.000824 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.947866e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 387.0530331751 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) -0.0185828299 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979786 0.000000 0.982031 1.548740 0.000000 3.057316 2.202973 3.608266 0.000000 4.101785 3.756917 4.043405 3.215407 0.000000 3.460945 3.255744 3.527581 2.968758 0.981212 0.000000 2.721645 2.871929 3.123446 3.148943 2.778095 1.800390 0.000000 1.753632 2.066798 2.210896 2.983126 3.156392 2.260401 0.988611 0.000000 4.363915 3.832284 4.456197 2.726599 0.965658 1.539421 3.118364 3.506463 0.000000 3.267350 3.629914 3.610457 4.091277 3.453229 2.488372 0.964618 1.570857 3.903179 0.000000 2.832246 1.866097 3.213338 0.981789 3.418536 3.293628 3.618767 3.240048 3.045773 4.562221 0.000000 3.072483 2.208871 3.195964 1.537206 2.723774 2.814738 3.586818 3.300883 2.418677 4.530857 0.966378 0.000000 2.781078 3.126506 1.803283 4.869809 4.340251 4.116721 4.272971 3.569489 4.953838 4.655077 4.321778 3.943572 0.000000 3.047843 3.117409 2.176254 4.476152 3.659013 3.629354 4.186645 3.619960 4.247095 4.695880 3.904190 3.344746 0.984989 0.000000 3.266857 3.545395 2.323970 5.353421 5.131957 4.971833 5.130011 4.359171 5.669096 5.544324 4.674753 4.352211 0.964992 1.548392 0.000000 4.032750 3.715723 3.441194 4.156382 2.756575 3.199499 4.448581 4.188116 3.202125 5.116402 3.636452 2.763539 2.758786 1.776318 3.191215 0.000000 4.159627 3.654394 3.667614 3.891839 3.172160 3.649468 4.863644 4.542002 3.349237 5.635459 3.231054 2.372586 3.201574 2.271314 3.435023 0.965395 0.000000 3.837193 3.482304 3.426404 3.595069 1.771830 2.279979 3.711816 3.623149 2.264060 4.408484 3.286093 2.388847 3.155580 2.262456 3.778342 0.985407 1.548283 0.000000 3.942638 3.409024 4.640395 1.828015 3.485597 3.016411 2.772743 3.090421 2.966727 3.524884 2.803491 3.163168 6.018469 5.695691 6.670361 5.379772 5.334456 4.592426 0.000000 3.415639 3.087739 4.080785 2.136493 3.103347 2.413013 1.821495 2.253290 2.851787 2.545408 2.992603 3.231073 5.447283 5.202101 6.177202 5.070089 5.186631 4.262214 0.979527 0.000000 4.187390 3.714884 5.012152 2.346504 4.416532 3.869533 3.264511 3.478837 3.928220 3.896963 3.275298 3.836065 6.552937 6.336272 7.159359 6.184833 6.102564 5.448383 0.965115 1.544823 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:-.3334,-1.9811,.265;-.0211,-1.344,.9407;-1.2527,-1.696,.0701;1.5409,.1234,1.4504;.3398,1.8737,-.9648;.6337,.9799,-1.2434;1.2082,-.6944,-1.5722;.6217,-1.2696,-1.0221;.9825,2.1418,-.2957;1.2716,-1.105,-2.4428;.682,.0778,1.9239;.1527,.7797,1.5227;-2.8638,-.9802,-.309;-2.6556,-.0408,-.0983;-3.5157,-1.2476,.3503;-2.1349,1.6266,.224;-1.9972,1.7211,1.1748;-1.239,1.7216,-.1751;3.0189,.0913,.3752;2.5333,-.249,-.4046;3.6108,-.6247,.6368; 1.4785363 0.8838563 0.7860388 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= 2.69D-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 -535.359292837610 -535.359292838 1 5.335005817944e+02 -2.039217446788e+03 5.833151727515e+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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. 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= 3.05D+01 1.28D+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= 1.18D+00 1.74D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.09D-02 1.85D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.14D-05 5.50D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.83D-08 1.79D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.93D-11 6.03D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.87D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.196 1.260 74.477 -1.137 1.286 73.795 73.227 0.907 68.963 -0.535 1.536 69.588 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1777.500S Mon Apr 24 14:52:10 2023 -19.12985 -19.12570 -19.12563 -19.12360 -19.12256 -19.12199 -19.11277 -1.02774 -1.01839 -1.01426 -1.01182 -1.00687 -1.00063 -0.99210 -0.54729 -0.53381 -0.53115 -0.52969 -0.52889 -0.52668 -0.51968 -0.42770 -0.42235 -0.41533 -0.40265 -0.39367 -0.38686 -0.37866 -0.33068 -0.32712 -0.32460 -0.32312 -0.32135 -0.31786 -0.31449 0.00291 0.04026 0.05005 0.06442 0.07937 0.08885 0.10935 0.11547 0.12262 0.13129 0.14482 0.14596 0.14954 0.16350 0.16711 0.17127 0.18072 0.18735 0.19398 0.20323 0.20543 0.21446 0.22433 0.23323 0.23530 0.23905 0.24832 0.26018 0.26638 0.27335 0.27550 0.28502 0.28947 0.29952 0.30547 0.32561 0.36114 0.36928 0.41670 0.44107 0.47756 0.48421 0.50067 0.51451 0.52837 0.53446 0.55135 0.55431 0.56732 0.57658 0.59848 0.59932 0.62075 0.64043 0.65510 0.68381 0.92040 0.93092 0.95091 0.95533 0.97406 0.97717 0.99517 1.00486 1.01289 1.02688 1.04880 1.05176 1.06040 1.06295 1.07173 1.07785 1.08749 1.10005 1.10487 1.11654 1.12999 1.21347 1.23593 1.25581 1.25850 1.28669 1.29601 1.30318 1.30931 1.32123 1.33590 1.36157 1.37445 1.40131 1.41421 1.42656 1.43721 1.44697 1.46533 1.48635 1.51222 1.56069 1.58504 1.59017 1.61785 1.63689 1.64404 1.66004 1.68205 1.71276 1.72629 1.73262 1.75248 1.80638 1.81322 1.82467 2.02693 2.02879 2.04574 2.05206 2.05830 2.10540 2.21645 2.25996 2.28957 2.33158 2.33978 2.38827 2.40538 2.44706 2.53307 2.57240 2.57981 2.60389 2.61587 2.64942 2.69327 2.71343 2.72238 2.73853 2.76612 2.78226 2.80638 2.85016 3.06433 3.07834 3.08413 3.09009 3.10425 3.10806 3.12365 3.13169 3.13355 3.14445 3.16531 3.16825 3.18436 3.21334 3.29197 3.31153 3.32220 3.33100 3.33664 3.34972 3.36613 3.69073 3.69539 3.70073 3.70740 3.72224 3.74082 3.76792 3.89545 3.90144 3.90721 3.91222 3.92502 3.94127 3.94666 4.99070 4.99579 5.00642 5.01629 5.01959 5.04617 5.05877 5.33839 5.36968 5.39849 5.41118 5.42155 5.45941 5.48473 5.62945 5.65009 5.66343 5.67351 5.68442 5.69970 5.74790 49.86818 49.87545 49.89705 49.91196 49.91860 49.93421 49.96647 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 -0.781012 0.366438 0.415082 0.389329 -0.698348 0.408770 -0.776595 0.401127 0.301381 0.359926 -0.663977 0.289076 -0.765091 0.436809 0.322891 -0.713551 0.304255 0.409054 -0.723984 0.395478 0.322941 -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 0.000509 0.011802 -0.015542 0.014428 -0.005391 -0.000241 -0.005564 0.00000 8.21779577e-01 -3.28837142e-02 3.39632697e-01 7.91957680e+01 1.26022292e+00 7.44765771e+01 -1.13694257e+00 1.28605987e+00 7.37948353e+01 -14.9444 -0.0006 0.0006 0.0007 3.5388 13.5223 37.7984 52.8153 59.4197 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 37.4517 51.9801 58.9502 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.1144,.5583,-1.937;.6973,.8146,-1.1923;.2848,-.4011,-2.0586;.7692,1.7382,.8064;-.8811,-.8409,1.788;-1.3333,-.3404,1.0754;-2.0089,.6875,-.2394;-1.3483,.6184,-.9716;-.4576,-.1622,2.3288;-2.8826,.5885,-.6361;1.5074,1.2021,.4435;1.3904,.3327,.8489;.5702,-2.1816,-2.0765;.7871,-2.3007,-1.1231;1.3864,-2.388,-2.5481;1.0709,-2.4034,.6274;1.9169,-1.9806,.8212;.3938,-1.8286,1.0544;-.7546,2.6102,1.3155;-1.3436,2.0527,.7662;-.7908,3.4876,.915; 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:.1144,.5583,-1.937;.6973,.8146,-1.1923;.2848,-.4011,-2.0586;.7692,1.7382,.8064;-.8811,-.8409,1.788;-1.3333,-.3404,1.0754;-2.0089,.6875,-.2394;-1.3483,.6184,-.9716;-.4576,-.1622,2.3288;-2.8826,.5885,-.6361;1.5074,1.2021,.4435;1.3904,.3327,.8489;.5702,-2.1816,-2.0764;.7871,-2.3007,-1.1231;1.3864,-2.388,-2.5481;1.0709,-2.4034,.6274;1.9169,-1.9806,.8212;.3938,-1.8286,1.0544;-.7546,2.6102,1.3155;-1.3436,2.0527,.7662;-.7908,3.4876,.915; 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/ CONF66 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 35 387.0530331751 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) -0.0185828299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979786 0.000000 0.982031 1.548740 0.000000 3.057316 2.202973 3.608266 0.000000 4.101785 3.756917 4.043405 3.215407 0.000000 3.460945 3.255744 3.527581 2.968758 0.981212 0.000000 2.721645 2.871929 3.123446 3.148943 2.778095 1.800390 0.000000 1.753632 2.066798 2.210896 2.983126 3.156392 2.260401 0.988611 0.000000 4.363915 3.832284 4.456197 2.726599 0.965658 1.539421 3.118364 3.506463 0.000000 3.267350 3.629914 3.610457 4.091277 3.453229 2.488372 0.964618 1.570857 3.903179 0.000000 2.832246 1.866097 3.213338 0.981789 3.418536 3.293628 3.618767 3.240048 3.045773 4.562221 0.000000 3.072483 2.208871 3.195964 1.537206 2.723774 2.814738 3.586818 3.300883 2.418677 4.530857 0.966378 0.000000 2.781078 3.126506 1.803283 4.869809 4.340251 4.116721 4.272971 3.569489 4.953838 4.655077 4.321778 3.943572 0.000000 3.047843 3.117409 2.176254 4.476152 3.659013 3.629354 4.186645 3.619960 4.247095 4.695880 3.904190 3.344746 0.984989 0.000000 3.266857 3.545395 2.323970 5.353421 5.131957 4.971833 5.130011 4.359171 5.669096 5.544324 4.674753 4.352211 0.964992 1.548392 0.000000 4.032750 3.715723 3.441194 4.156382 2.756575 3.199499 4.448581 4.188116 3.202125 5.116402 3.636452 2.763539 2.758786 1.776318 3.191215 0.000000 4.159627 3.654394 3.667614 3.891839 3.172160 3.649468 4.863644 4.542002 3.349237 5.635459 3.231054 2.372586 3.201574 2.271314 3.435023 0.965395 0.000000 3.837193 3.482304 3.426404 3.595069 1.771830 2.279979 3.711816 3.623149 2.264060 4.408484 3.286093 2.388847 3.155580 2.262456 3.778342 0.985407 1.548283 0.000000 3.942638 3.409024 4.640395 1.828015 3.485597 3.016411 2.772743 3.090421 2.966727 3.524884 2.803491 3.163168 6.018469 5.695691 6.670361 5.379772 5.334456 4.592426 0.000000 3.415639 3.087739 4.080785 2.136493 3.103347 2.413013 1.821495 2.253290 2.851787 2.545408 2.992603 3.231073 5.447283 5.202101 6.177202 5.070089 5.186631 4.262214 0.979527 0.000000 4.187390 3.714884 5.012152 2.346504 4.416532 3.869533 3.264511 3.478837 3.928220 3.896963 3.275298 3.836065 6.552937 6.336272 7.159359 6.184833 6.102564 5.448383 0.965115 1.544823 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:-.3334,-1.9811,.265;-.0211,-1.344,.9407;-1.2527,-1.696,.0701;1.5409,.1234,1.4504;.3398,1.8737,-.9648;.6337,.9799,-1.2434;1.2082,-.6944,-1.5722;.6217,-1.2696,-1.0221;.9825,2.1418,-.2957;1.2716,-1.105,-2.4428;.682,.0778,1.9239;.1527,.7797,1.5227;-2.8638,-.9802,-.309;-2.6556,-.0408,-.0983;-3.5157,-1.2476,.3503;-2.1349,1.6266,.224;-1.9972,1.7211,1.1748;-1.239,1.7216,-.1751;3.0189,.0913,.3752;2.5333,-.249,-.4046;3.6108,-.6247,.6368; 1.4785363 0.8838563 0.7860388 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= 2.69D-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 -535.359292837598 -535.359292838 1 5.335005901194e+02 -2.039217449577e+03 5.833151672160e+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. PT42.200S Mon Apr 24 14:52:16 2023 -19.12985 -19.12570 -19.12563 -19.12360 -19.12256 -19.12199 -19.11277 -1.02774 -1.01839 -1.01426 -1.01182 -1.00687 -1.00063 -0.99210 -0.54729 -0.53381 -0.53115 -0.52969 -0.52889 -0.52668 -0.51968 -0.42770 -0.42235 -0.41533 -0.40265 -0.39367 -0.38686 -0.37866 -0.33068 -0.32712 -0.32460 -0.32312 -0.32135 -0.31786 -0.31449 0.00291 0.04026 0.05005 0.06442 0.07937 0.08885 0.10935 0.11547 0.12262 0.13129 0.14482 0.14596 0.14954 0.16350 0.16711 0.17126 0.18072 0.18735 0.19398 0.20323 0.20543 0.21446 0.22433 0.23323 0.23530 0.23905 0.24832 0.26018 0.26638 0.27335 0.27550 0.28502 0.28947 0.29952 0.30547 0.32561 0.36114 0.36928 0.41670 0.44107 0.47756 0.48421 0.50067 0.51451 0.52837 0.53446 0.55135 0.55431 0.56732 0.57658 0.59848 0.59932 0.62075 0.64043 0.65510 0.68381 0.92040 0.93092 0.95091 0.95533 0.97406 0.97717 0.99517 1.00486 1.01289 1.02688 1.04880 1.05176 1.06040 1.06295 1.07173 1.07785 1.08749 1.10005 1.10487 1.11654 1.12999 1.21347 1.23593 1.25581 1.25850 1.28669 1.29601 1.30318 1.30931 1.32123 1.33590 1.36157 1.37445 1.40131 1.41421 1.42656 1.43721 1.44697 1.46533 1.48635 1.51222 1.56069 1.58504 1.59017 1.61785 1.63689 1.64404 1.66004 1.68205 1.71276 1.72629 1.73262 1.75248 1.80638 1.81322 1.82467 2.02693 2.02879 2.04574 2.05206 2.05830 2.10540 2.21645 2.25996 2.28957 2.33158 2.33978 2.38827 2.40538 2.44706 2.53307 2.57240 2.57981 2.60389 2.61587 2.64942 2.69327 2.71343 2.72238 2.73853 2.76612 2.78226 2.80638 2.85016 3.06433 3.07834 3.08413 3.09009 3.10425 3.10806 3.12365 3.13169 3.13355 3.14445 3.16531 3.16825 3.18436 3.21334 3.29197 3.31153 3.32220 3.33100 3.33664 3.34972 3.36613 3.69073 3.69539 3.70073 3.70740 3.72224 3.74082 3.76792 3.89545 3.90144 3.90721 3.91222 3.92502 3.94127 3.94666 4.99070 4.99578 5.00642 5.01629 5.01959 5.04617 5.05877 5.33839 5.36968 5.39849 5.41118 5.42155 5.45941 5.48473 5.62945 5.65009 5.66343 5.67351 5.68442 5.69970 5.74790 49.86818 49.87545 49.89705 49.91196 49.91860 49.93421 49.96647 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 -0.781011 0.366438 0.415082 0.389329 -0.698349 0.408770 -0.776595 0.401127 0.301381 0.359926 -0.663978 0.289077 -0.765091 0.436809 0.322891 -0.713551 0.304255 0.409054 -0.723984 0.395478 0.322941 0.00000 2.0888 -0.0836 0.8633 2.2617 -43.8548 -56.0984 -48.8380 -3.0198 -11.7738 9.0639 5.7422 -6.5014 0.7591 -3.0198 -11.7738 9.0639 11.0715 11.6908 -32.4882 14.8159 -39.8498 30.1693 0.8917 -9.2622 10.7204 2.3284 -917.0045 -600.0485 -356.8374 -23.3812 -64.0151 21.3922 49.9674 -53.4388 44.3475 -258.3398 -214.2607 -140.1916 -21.9277 -19.1531 -29.9869 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF66 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3592928 RMSD=4.544e-09 Dipole=0.023821,0.8297719,0.3204155 Quadrupole=8.1125784,-3.4089548,-4.7036236,-9.3902202,2.2513036,2.2375501 PG=C01 [X(H14O7)] 0 0.1144259231 0.558342301 -1.9370273372 0 0.6973003559 0.8146156438 -1.1923382207 0 0.2848119477 -0.4011214451 -2.0586138215 0 0.7692440527 1.7381874518 0.8063939343 0 -0.8811451544 -0.840872256 1.7879799433 0 -1.333314654 -0.3403769567 1.0753620343 0 -2.008923557 0.687463141 -0.2393624248 0 -1.3482837869 0.6183911493 -0.9715750835 0 -0.4575621031 -0.1622162697 2.3288110525 0 -2.8826003875 0.5884528855 -0.6360657584 0 1.5073701188 1.2021032812 0.4434974461 0 1.3903640041 0.3326958366 0.8488688942 0 0.5702120145 -2.1815873844 -2.0764502938 0 0.7871080851 -2.3007294596 -1.1230543742 0 1.386385113 -2.3880219359 -2.5481033823 0 1.070893971 -2.403369904 0.627441158 0 1.916882594 -1.9805651711 0.8211602305 0 0.3938238304 -1.8286167312 1.0543622379 0 -0.7545591791 2.6102339687 1.3155099023 0 -1.343586096 2.0527300152 0.7662292811 0 -0.7908457118 3.4875870099 0.9150321546 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:.1144,.5583,-1.937;.6973,.8146,-1.1923;.2848,-.4011,-2.0586;.7692,1.7382,.8064;-.8811,-.8409,1.788;-1.3333,-.3404,1.0754;-2.0089,.6875,-.2394;-1.3483,.6184,-.9716;-.4576,-.1622,2.3288;-2.8826,.5885,-.6361;1.5074,1.2021,.4435;1.3904,.3327,.8489;.5702,-2.1816,-2.0764;.7871,-2.3007,-1.1231;1.3864,-2.388,-2.5481;1.0709,-2.4034,.6274;1.9169,-1.9806,.8212;.3938,-1.8286,1.0544;-.7546,2.6102,1.3155;-1.3436,2.0527,.7662;-.7908,3.4876,.915; 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/ CONF66 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 35 387.0530331751 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) -0.0185828299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979786 0.000000 0.982031 1.548740 0.000000 3.057316 2.202973 3.608266 0.000000 4.101785 3.756917 4.043405 3.215407 0.000000 3.460945 3.255744 3.527581 2.968758 0.981212 0.000000 2.721645 2.871929 3.123446 3.148943 2.778095 1.800390 0.000000 1.753632 2.066798 2.210896 2.983126 3.156392 2.260401 0.988611 0.000000 4.363915 3.832284 4.456197 2.726599 0.965658 1.539421 3.118364 3.506463 0.000000 3.267350 3.629914 3.610457 4.091277 3.453229 2.488372 0.964618 1.570857 3.903179 0.000000 2.832246 1.866097 3.213338 0.981789 3.418536 3.293628 3.618767 3.240048 3.045773 4.562221 0.000000 3.072483 2.208871 3.195964 1.537206 2.723774 2.814738 3.586818 3.300883 2.418677 4.530857 0.966378 0.000000 2.781078 3.126506 1.803283 4.869809 4.340251 4.116721 4.272971 3.569489 4.953838 4.655077 4.321778 3.943572 0.000000 3.047843 3.117409 2.176254 4.476152 3.659013 3.629354 4.186645 3.619960 4.247095 4.695880 3.904190 3.344746 0.984989 0.000000 3.266857 3.545395 2.323970 5.353421 5.131957 4.971833 5.130011 4.359171 5.669096 5.544324 4.674753 4.352211 0.964992 1.548392 0.000000 4.032750 3.715723 3.441194 4.156382 2.756575 3.199499 4.448581 4.188116 3.202125 5.116402 3.636452 2.763539 2.758786 1.776318 3.191215 0.000000 4.159627 3.654394 3.667614 3.891839 3.172160 3.649468 4.863644 4.542002 3.349237 5.635459 3.231054 2.372586 3.201574 2.271314 3.435023 0.965395 0.000000 3.837193 3.482304 3.426404 3.595069 1.771830 2.279979 3.711816 3.623149 2.264060 4.408484 3.286093 2.388847 3.155580 2.262456 3.778342 0.985407 1.548283 0.000000 3.942638 3.409024 4.640395 1.828015 3.485597 3.016411 2.772743 3.090421 2.966727 3.524884 2.803491 3.163168 6.018469 5.695691 6.670361 5.379772 5.334456 4.592426 0.000000 3.415639 3.087739 4.080785 2.136493 3.103347 2.413013 1.821495 2.253290 2.851787 2.545408 2.992603 3.231073 5.447283 5.202101 6.177202 5.070089 5.186631 4.262214 0.979527 0.000000 4.187390 3.714884 5.012152 2.346504 4.416532 3.869533 3.264511 3.478837 3.928220 3.896963 3.275298 3.836065 6.552937 6.336272 7.159359 6.184833 6.102564 5.448383 0.965115 1.544823 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:-.3334,-1.9811,.265;-.0211,-1.344,.9407;-1.2527,-1.696,.0701;1.5409,.1234,1.4504;.3398,1.8737,-.9648;.6337,.9799,-1.2434;1.2082,-.6944,-1.5722;.6217,-1.2696,-1.0221;.9825,2.1418,-.2957;1.2716,-1.105,-2.4428;.682,.0778,1.9239;.1527,.7797,1.5227;-2.8638,-.9802,-.309;-2.6556,-.0408,-.0983;-3.5157,-1.2476,.3503;-2.1349,1.6266,.224;-1.9972,1.7211,1.1748;-1.239,1.7216,-.1751;3.0189,.0913,.3752;2.5333,-.249,-.4046;3.6108,-.6247,.6368; 1.4785363 0.8838563 0.7860388 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= 2.69D-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 -535.359292837598 -535.359292838 1 5.335005901194e+02 -2.039217449577e+03 5.833151672160e+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 7.7108 160.79 0.0387 0.000 33 36 0.20284 35 36 0.65507 -535.075927401 2 Singlet-A 7.7886 159.19 0.0129 0.000 32 36 0.22122 34 36 0.62136 34 37 -0.12188 35 36 0.11804 3 Singlet-A 7.8818 157.30 0.0926 0.000 31 36 -0.15740 32 36 0.26052 33 36 0.58338 35 36 -0.20314 4 Singlet-A 7.9271 156.41 0.0154 0.000 30 36 -0.23493 31 36 -0.36474 32 36 0.44327 33 36 -0.25285 34 36 -0.13379 5 Singlet-A 7.9667 155.63 0.0569 0.000 30 36 0.13194 31 36 0.49127 32 36 0.38900 34 36 -0.21517 6 Singlet-A 8.0292 154.42 0.1286 0.000 30 36 0.62734 31 36 -0.21495 31 37 -0.11215 33 36 -0.14681 7 Singlet-A 8.1453 152.22 0.1159 0.000 29 36 0.67524 29 37 0.10516 8 Singlet-A 8.8427 140.21 0.0180 0.000 32 37 -0.11593 32 38 0.11232 34 36 0.16704 34 37 0.54826 34 38 -0.22458 34 40 -0.12181 35 37 0.13358 9 Singlet-A 8.8551 140.02 0.0022 0.000 34 37 -0.14756 35 37 0.66512 10 Singlet-A 8.9729 138.18 0.0321 0.000 30 37 -0.12941 31 36 -0.13325 31 37 0.21927 32 37 -0.21677 33 37 0.50948 34 37 -0.12440 35 37 -0.14765 11 Singlet-A 9.0221 137.42 0.0268 0.000 31 37 0.35447 32 37 0.33547 34 37 0.24793 34 38 0.22498 35 38 0.27704 12 Singlet-A 9.0377 137.19 0.0389 0.000 30 37 0.10070 31 37 -0.25192 33 37 0.16400 33 38 -0.11555 34 38 -0.15512 35 38 0.55448 13 Singlet-A 9.0677 136.73 0.0109 0.000 30 37 0.15330 31 37 -0.31148 32 37 0.37452 33 37 0.36835 35 38 -0.20228 14 Singlet-A 9.1383 135.68 0.0093 0.000 29 36 -0.13823 29 37 0.36314 29 38 0.26480 30 37 -0.10363 32 37 0.25577 32 38 0.15657 33 38 -0.14702 34 38 -0.24924 35 38 -0.15750 15 Singlet-A 9.1782 135.09 0.0249 0.000 30 37 0.59856 31 37 0.25007 34 38 -0.13939 16 Singlet-A 9.1944 134.85 0.0056 0.000 29 37 0.22146 29 38 0.12911 30 37 0.10732 31 37 -0.10982 32 37 -0.22354 32 38 0.27914 34 38 0.47782 17 Singlet-A 9.2592 133.90 0.0013 0.000 30 37 -0.10932 31 38 -0.10554 32 38 0.37418 33 38 0.53050 18 Singlet-A 9.3085 133.19 0.0073 0.000 28 36 -0.14359 29 37 -0.23752 29 38 -0.15369 31 38 0.29311 32 38 0.41631 33 38 -0.25555 34 37 -0.15273 19 Singlet-A 9.3511 132.59 0.0119 0.000 28 36 -0.18714 29 37 0.16234 30 38 0.34148 31 38 0.43470 32 38 -0.13237 33 38 0.23545 20 Singlet-A 9.4124 131.72 0.0101 0.000 28 36 0.15205 29 37 0.34067 29 38 -0.33617 30 38 -0.32254 31 38 0.24970 32 37 0.11131 PT1559.900S Mon Apr 24 14:55:32 2023 -19.12985 -19.12570 -19.12563 -19.12360 -19.12256 -19.12199 -19.11277 -1.02774 -1.01839 -1.01426 -1.01182 -1.00687 -1.00063 -0.99210 -0.54729 -0.53381 -0.53115 -0.52969 -0.52889 -0.52668 -0.51968 -0.42770 -0.42235 -0.41533 -0.40265 -0.39367 -0.38686 -0.37866 -0.33068 -0.32712 -0.32460 -0.32312 -0.32135 -0.31786 -0.31449 0.00291 0.04026 0.05005 0.06442 0.07937 0.08885 0.10935 0.11547 0.12262 0.13129 0.14482 0.14596 0.14954 0.16350 0.16711 0.17126 0.18072 0.18735 0.19398 0.20323 0.20543 0.21446 0.22433 0.23323 0.23530 0.23905 0.24832 0.26018 0.26638 0.27335 0.27550 0.28502 0.28947 0.29952 0.30547 0.32561 0.36114 0.36928 0.41670 0.44107 0.47756 0.48421 0.50067 0.51451 0.52837 0.53446 0.55135 0.55431 0.56732 0.57658 0.59848 0.59932 0.62075 0.64043 0.65510 0.68381 0.92040 0.93092 0.95091 0.95533 0.97406 0.97717 0.99517 1.00486 1.01289 1.02688 1.04880 1.05176 1.06040 1.06295 1.07173 1.07785 1.08749 1.10005 1.10487 1.11654 1.12999 1.21347 1.23593 1.25581 1.25850 1.28669 1.29601 1.30318 1.30931 1.32123 1.33590 1.36157 1.37445 1.40131 1.41421 1.42656 1.43721 1.44697 1.46533 1.48635 1.51222 1.56069 1.58504 1.59017 1.61785 1.63689 1.64404 1.66004 1.68205 1.71276 1.72629 1.73262 1.75248 1.80638 1.81322 1.82467 2.02693 2.02879 2.04574 2.05206 2.05830 2.10540 2.21645 2.25996 2.28957 2.33158 2.33978 2.38827 2.40538 2.44706 2.53307 2.57240 2.57981 2.60389 2.61587 2.64942 2.69327 2.71343 2.72238 2.73853 2.76612 2.78226 2.80638 2.85016 3.06433 3.07834 3.08413 3.09009 3.10425 3.10806 3.12365 3.13169 3.13355 3.14445 3.16531 3.16825 3.18436 3.21334 3.29197 3.31153 3.32220 3.33100 3.33664 3.34972 3.36613 3.69073 3.69539 3.70073 3.70740 3.72224 3.74082 3.76792 3.89545 3.90144 3.90721 3.91222 3.92502 3.94127 3.94666 4.99070 4.99578 5.00642 5.01629 5.01959 5.04617 5.05877 5.33839 5.36968 5.39849 5.41118 5.42155 5.45941 5.48473 5.62945 5.65009 5.66343 5.67351 5.68442 5.69970 5.74790 49.86818 49.87545 49.89705 49.91196 49.91860 49.93421 49.96647 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 -0.781011 0.366438 0.415082 0.389329 -0.698349 0.408770 -0.776595 0.401127 0.301381 0.359926 -0.663978 0.289077 -0.765091 0.436809 0.322891 -0.713551 0.304255 0.409054 -0.723984 0.395478 0.322941 0.00000 2.0888 -0.0836 0.8633 2.2617 -43.8548 -56.0984 -48.8380 -3.0198 -11.7738 9.0639 5.7422 -6.5014 0.7591 -3.0198 -11.7738 9.0639 11.0715 11.6908 -32.4882 14.8159 -39.8498 30.1693 0.8917 -9.2622 10.7204 2.3284 -917.0045 -600.0485 -356.8374 -23.3812 -64.0151 21.3922 49.9674 -53.4388 44.3475 -258.3398 -214.2607 -140.1916 -21.9277 -19.1531 -29.9869 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF66 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3592928 RMSD=4.544e-09 PG=C01 [X(H14O7)] 0 0.1144259231 0.558342301 -1.9370273372 0 0.6973003559 0.8146156438 -1.1923382207 0 0.2848119477 -0.4011214451 -2.0586138215 0 0.7692440527 1.7381874518 0.8063939343 0 -0.8811451544 -0.840872256 1.7879799433 0 -1.333314654 -0.3403769567 1.0753620343 0 -2.008923557 0.687463141 -0.2393624248 0 -1.3482837869 0.6183911493 -0.9715750835 0 -0.4575621031 -0.1622162697 2.3288110525 0 -2.8826003875 0.5884528855 -0.6360657584 0 1.5073701188 1.2021032812 0.4434974461 0 1.3903640041 0.3326958366 0.8488688942 0 0.5702120145 -2.1815873844 -2.0764502938 0 0.7871080851 -2.3007294596 -1.1230543742 0 1.386385113 -2.3880219359 -2.5481033823 0 1.070893971 -2.403369904 0.627441158 0 1.916882594 -1.9805651711 0.8211602305 0 0.3938238304 -1.8286167312 1.0543622379 0 -0.7545591791 2.6102339687 1.3155099023 0 -1.343586096 2.0527300152 0.7662292811 0 -0.7908457118 3.4875870099 0.9150321546 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:.1144,.5583,-1.937;.6973,.8146,-1.1923;.2848,-.4011,-2.0586;.7692,1.7382,.8064;-.8811,-.8409,1.788;-1.3333,-.3404,1.0754;-2.0089,.6875,-.2394;-1.3483,.6184,-.9716;-.4576,-.1622,2.3288;-2.8826,.5885,-.6361;1.5074,1.2021,.4435;1.3904,.3327,.8489;.5702,-2.1816,-2.0764;.7871,-2.3007,-1.1231;1.3864,-2.388,-2.5481;1.0709,-2.4034,.6274;1.9169,-1.9806,.8212;.3938,-1.8286,1.0544;-.7546,2.6102,1.3155;-1.3436,2.0527,.7662;-.7908,3.4876,.915; 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/ CONF66 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 35 387.0530331751 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) -0.0185828299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979786 0.000000 0.982031 1.548740 0.000000 3.057316 2.202973 3.608266 0.000000 4.101785 3.756917 4.043405 3.215407 0.000000 3.460945 3.255744 3.527581 2.968758 0.981212 0.000000 2.721645 2.871929 3.123446 3.148943 2.778095 1.800390 0.000000 1.753632 2.066798 2.210896 2.983126 3.156392 2.260401 0.988611 0.000000 4.363915 3.832284 4.456197 2.726599 0.965658 1.539421 3.118364 3.506463 0.000000 3.267350 3.629914 3.610457 4.091277 3.453229 2.488372 0.964618 1.570857 3.903179 0.000000 2.832246 1.866097 3.213338 0.981789 3.418536 3.293628 3.618767 3.240048 3.045773 4.562221 0.000000 3.072483 2.208871 3.195964 1.537206 2.723774 2.814738 3.586818 3.300883 2.418677 4.530857 0.966378 0.000000 2.781078 3.126506 1.803283 4.869809 4.340251 4.116721 4.272971 3.569489 4.953838 4.655077 4.321778 3.943572 0.000000 3.047843 3.117409 2.176254 4.476152 3.659013 3.629354 4.186645 3.619960 4.247095 4.695880 3.904190 3.344746 0.984989 0.000000 3.266857 3.545395 2.323970 5.353421 5.131957 4.971833 5.130011 4.359171 5.669096 5.544324 4.674753 4.352211 0.964992 1.548392 0.000000 4.032750 3.715723 3.441194 4.156382 2.756575 3.199499 4.448581 4.188116 3.202125 5.116402 3.636452 2.763539 2.758786 1.776318 3.191215 0.000000 4.159627 3.654394 3.667614 3.891839 3.172160 3.649468 4.863644 4.542002 3.349237 5.635459 3.231054 2.372586 3.201574 2.271314 3.435023 0.965395 0.000000 3.837193 3.482304 3.426404 3.595069 1.771830 2.279979 3.711816 3.623149 2.264060 4.408484 3.286093 2.388847 3.155580 2.262456 3.778342 0.985407 1.548283 0.000000 3.942638 3.409024 4.640395 1.828015 3.485597 3.016411 2.772743 3.090421 2.966727 3.524884 2.803491 3.163168 6.018469 5.695691 6.670361 5.379772 5.334456 4.592426 0.000000 3.415639 3.087739 4.080785 2.136493 3.103347 2.413013 1.821495 2.253290 2.851787 2.545408 2.992603 3.231073 5.447283 5.202101 6.177202 5.070089 5.186631 4.262214 0.979527 0.000000 4.187390 3.714884 5.012152 2.346504 4.416532 3.869533 3.264511 3.478837 3.928220 3.896963 3.275298 3.836065 6.552937 6.336272 7.159359 6.184833 6.102564 5.448383 0.965115 1.544823 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:-.3334,-1.9811,.265;-.0211,-1.344,.9407;-1.2527,-1.696,.0701;1.5409,.1234,1.4504;.3398,1.8737,-.9648;.6337,.9799,-1.2434;1.2082,-.6944,-1.5722;.6217,-1.2696,-1.0221;.9825,2.1418,-.2957;1.2716,-1.105,-2.4428;.682,.0778,1.9239;.1527,.7797,1.5227;-2.8638,-.9802,-.309;-2.6556,-.0408,-.0983;-3.5157,-1.2476,.3503;-2.1349,1.6266,.224;-1.9972,1.7211,1.1748;-1.239,1.7216,-.1751;3.0189,.0913,.3752;2.5333,-.249,-.4046;3.6108,-.6247,.6368; 1.4785363 0.8838563 0.7860388 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= 1.67D-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 -535.364693435203 -535.378583973033 -0.013890537829 -535.378649109514 -0.000065136482 -535.378661922957 -0.000012813443 -535.378668932332 -0.000007009375 -535.378668982794 -0.000000050461 -535.378668988908 -0.000000006114 -535.378668989299 -0.000000000391 -535.378668989 8 5.334505021891e+02 -2.039387403752e+03 5.835158331694e+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. PT559.100S Mon Apr 24 14:56:51 2023 -19.12951 -19.12554 -19.12541 -19.12338 -19.12225 -19.12177 -19.11249 -1.02671 -1.01730 -1.01312 -1.01072 -1.00563 -0.99952 -0.99087 -0.54618 -0.53265 -0.52997 -0.52858 -0.52767 -0.52541 -0.51845 -0.42761 -0.42245 -0.41559 -0.40282 -0.39390 -0.38710 -0.37884 -0.33091 -0.32729 -0.32481 -0.32339 -0.32156 -0.31809 -0.31460 0.00240 0.03890 0.04859 0.06292 0.07782 0.08724 0.10793 0.11416 0.12172 0.13034 0.14385 0.14469 0.14800 0.16139 0.16538 0.16960 0.17790 0.18480 0.19068 0.20020 0.20279 0.21105 0.22145 0.22970 0.23097 0.23512 0.24460 0.25593 0.25997 0.27066 0.27307 0.28179 0.28584 0.29448 0.29945 0.31481 0.34330 0.35033 0.39891 0.42858 0.46364 0.46501 0.48105 0.48908 0.50097 0.51311 0.51613 0.52149 0.53314 0.53766 0.55741 0.55864 0.56546 0.57607 0.58776 0.60047 0.60748 0.61749 0.62657 0.64289 0.66610 0.68073 0.68741 0.71915 0.73609 0.74123 0.75502 0.76573 0.77676 0.80075 0.80897 0.82071 0.83300 0.84263 0.84612 0.86144 0.86258 0.87214 0.88552 0.89012 0.89426 0.89926 0.91460 0.93292 0.94574 0.94722 0.95915 0.96636 0.98392 0.99434 1.00502 1.00955 1.01694 1.02169 1.03721 1.04243 1.04778 1.05278 1.06897 1.08252 1.09367 1.09876 1.11400 1.12459 1.13575 1.14432 1.16197 1.17166 1.18119 1.19223 1.20262 1.21642 1.23869 1.24460 1.25696 1.26497 1.29478 1.31023 1.31399 1.32421 1.34380 1.35280 1.37405 1.38484 1.38939 1.41583 1.43402 1.43612 1.47301 1.49870 1.50707 1.52168 1.53546 1.54615 1.56422 1.56810 1.58464 1.60035 1.60799 1.61310 1.64035 1.66135 1.68987 1.74130 1.76827 1.78860 1.81871 1.84680 1.90274 1.91686 1.95280 2.03151 2.06743 2.09270 2.17080 2.20655 2.21605 2.22573 2.26754 2.29262 2.35469 2.64464 2.69427 2.70868 2.71475 2.73954 2.76086 2.77435 2.79000 2.81337 2.83094 2.86782 2.88013 2.90018 3.01654 3.06815 3.10201 3.11447 3.13979 3.15442 3.17098 3.18990 3.19680 3.22712 3.23618 3.28469 3.29407 3.30129 3.31127 3.32678 3.34015 3.35176 3.38235 3.39580 3.41005 3.42307 3.43530 3.45812 3.46228 3.47036 3.47269 3.49343 3.49962 3.50396 3.51564 3.53414 3.55765 3.58317 3.60802 3.62654 3.79232 3.81774 3.84016 3.85990 3.86715 3.88715 3.95425 4.00647 4.01954 4.02949 4.03161 4.06245 4.07896 4.13174 4.14777 4.14874 4.17791 4.18389 4.20659 4.25032 4.25135 4.30715 4.32652 4.34034 4.35677 4.36867 4.40249 4.42710 4.63355 4.63680 4.65190 4.65853 4.65922 4.70826 4.76379 4.80942 4.83202 4.84971 4.87085 4.87883 4.90136 4.91916 5.01297 5.02135 5.03559 5.04660 5.05550 5.06250 5.14431 5.14530 5.15121 5.16453 5.18569 5.19406 5.20599 5.24410 5.25161 5.27821 5.28804 5.29010 5.29753 5.30844 5.32321 5.33849 5.34264 5.36572 5.37966 5.38363 5.39225 5.42343 5.43220 5.43402 5.44153 5.44795 5.45594 5.46688 5.53044 5.57543 5.57933 5.58568 5.59163 5.59865 5.60525 5.61824 5.64813 5.66417 5.67906 5.68610 5.69447 5.72917 5.75867 5.78796 5.80576 5.81618 5.82956 5.88903 5.92320 5.93062 6.93094 6.93823 6.94407 6.97703 6.98067 6.99415 7.01167 7.02079 7.03089 7.03540 7.05866 7.08233 7.08953 7.14429 14.35242 14.36593 14.37276 14.37404 14.37571 14.38321 14.38611 14.38911 14.39222 14.39924 14.40163 14.41475 14.41913 14.43629 14.44287 14.45188 14.45459 14.46354 14.47950 14.49269 14.49868 14.66250 14.67061 14.67466 14.67882 14.68681 14.70431 14.70944 15.06275 15.06703 15.06860 15.07071 15.07905 15.08064 15.08768 49.99544 50.00462 50.02638 50.03204 50.04959 50.06394 50.07762 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 -0.876617 0.424109 0.450631 0.434065 -0.700476 0.434321 -0.749687 0.450817 0.275522 0.316325 -0.723262 0.299890 -0.812154 0.509149 0.295095 -0.758517 0.283860 0.466679 -0.748855 0.438602 0.290501 -0.00000 2.0273 -0.0710 0.7678 2.1690 -43.4870 -55.2295 -48.1304 -2.8793 -11.1696 8.7539 5.4620 -6.2805 0.8186 -2.8793 -11.1696 8.7539 10.7302 10.8695 -31.4569 14.0507 -38.2932 29.4331 0.9829 -9.1453 9.9661 2.1745 -913.4745 -591.9515 -350.7729 -21.2643 -59.2177 20.9727 47.6050 -52.0149 42.9086 -255.1588 -212.7826 -139.0725 -20.9361 -17.7971 -29.7292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF66 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.378669 RMSD=8.363e-09 Dipole=-0.0021316,0.7938185,0.3131299 Quadrupole=7.7823767,-3.2557144,-4.5266623,-8.9242135,2.2319224,2.1871078 PG=C01 [X(H14O7)] 0 0.1144259231 0.558342301 -1.9370273372 0 0.6973003559 0.8146156438 -1.1923382207 0 0.2848119477 -0.4011214451 -2.0586138215 0 0.7692440527 1.7381874518 0.8063939343 0 -0.8811451544 -0.840872256 1.7879799433 0 -1.333314654 -0.3403769567 1.0753620343 0 -2.008923557 0.687463141 -0.2393624248 0 -1.3482837869 0.6183911493 -0.9715750835 0 -0.4575621031 -0.1622162697 2.3288110525 0 -2.8826003875 0.5884528855 -0.6360657584 0 1.5073701188 1.2021032812 0.4434974461 0 1.3903640041 0.3326958366 0.8488688942 0 0.5702120145 -2.1815873844 -2.0764502938 0 0.7871080851 -2.3007294596 -1.1230543742 0 1.386385113 -2.3880219359 -2.5481033823 0 1.070893971 -2.403369904 0.627441158 0 1.916882594 -1.9805651711 0.8211602305 0 0.3938238304 -1.8286167312 1.0543622379 0 -0.7545591791 2.6102339687 1.3155099023 0 -1.343586096 2.0527300152 0.7662292811 0 -0.7908457118 3.4875870099 0.9150321546